From 0a1e163432b19d4766d5c34eb2fcc0d0cace9c47 Mon Sep 17 00:00:00 2001 From: dane1122 Date: Tue, 31 Jan 2017 10:26:07 -0800 Subject: [PATCH 01/45] integrating LAMMPS into MDT --- moldesign/integrators/lammps.py | 114 ++++++++++ moldesign/models/lammps.py | 370 ++++++++++++++++++++++++++++++++ 2 files changed, 484 insertions(+) create mode 100644 moldesign/integrators/lammps.py create mode 100644 moldesign/models/lammps.py diff --git a/moldesign/integrators/lammps.py b/moldesign/integrators/lammps.py new file mode 100644 index 0000000..68acb6c --- /dev/null +++ b/moldesign/integrators/lammps.py @@ -0,0 +1,114 @@ +# Copyright 2016 Autodesk Inc. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +import moldesign as mdt +from moldesign import units as u +from moldesign.molecules import Trajectory + +from .base import IntegratorBase + + +def exports(o): + __all__.append(o.__name__) + return o +__all__ = [] + + +@exports +class LAMMPSNvt(ConstantTemperatureBase): + def __init__(self, *args, **kwargs): + super(LAMMPSNvt, self).__init__(*args, **kwargs) + + # TODO: raise exception if any constraints are requested ... + + def run(self, run_for): + """ + Users won't call this directly - instead, use mol.run + Propagate position, momentum by a single timestep using velocity verlet + :param run_for: number of timesteps OR amount of time to run for + """ + if not self._prepped: + self.prep() + nsteps = self.time_to_steps(run_for, self.params.timestep) + + # Set up trajectory and record the first frame + self.mol.time = 0.0 * u.default.time + # self.traj = Trajectory(self.mol) + # self.mol.calculate() + # self.traj.new_frame() + # next_trajectory_frame = self.params.frame_interval + + # Dynamics loop + for istep in xrange(nsteps): + self.step() + # if istep + 1 >= next_trajectory_frame: + # self.traj.new_frame() + # next_trajectory_frame += self.params.frame_interval + # return self.traj + + def prep(self): + if self._prepped and self.model is self.mol.energy_model and self.model._prepped: return + + # prepare lammps model prior to preparing the integrator + self.model = self.mol.energy_model + self.model.prep() + + self.time = 0.0 * self.params.timestep + self._prepped = True + + # get lammps object from model + lammps_system = self.model.lammps_system + + # NOTE: Ensure time step is in femtoseconds + lammps_system.command("timestep " + str(self.params.timestep)) + lammps_system.command("thermo_style custom step temp pe etotal") + lammps_system.command("thermo " + str(self.params.frame_interval)) + + # TODO: + nvt_command = "fix 1 all nvt temp {0} {1} {2}" .format(self.params.temperature, + self.params.temperature, 100.0) + lammps_system.command(nvt_command) + + # TODO: + if self.params.constrain_hbonds && self.model.group_hbond == True : + shake_command = "fix 2 hbond shake 0.0001 20 10 t 5 6 m 1.0 a 31" + lammps_system.command(shake_command) + + self.lammps_system = lammps_system + + # # TODO: + # if self.params.constrain_water && self.model.group_water == True : + # shake_command = "fix 3 water shake 0.00" + + + + def step(self): + # Run Lammps simulation + L = self.lammps_system + L.run(int(self.params.timestep)) # run takes in integer number + + # Update position and velocity of each atom + for i in range(0, L.atoms.natom): + self.mol.positions[i] = L.atoms[i].position + self.mol.velocities[i] = L.atoms[i].velocity + + self.time += self.params.timestep + self.mol.time = self.time + + ################################################# + # "Private" methods for managing LAMMPS are below + + + + + diff --git a/moldesign/models/lammps.py b/moldesign/models/lammps.py new file mode 100644 index 0000000..4090c01 --- /dev/null +++ b/moldesign/models/lammps.py @@ -0,0 +1,370 @@ +# Copyright 2016 Autodesk Inc. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from cStringIO import StringIO + +import moldesign.molecules +from moldesign import compute +from moldesign import forcefields as ff + +from moldesign.utils import from_filepath + +from lammps import lammps, PyLammps + +def exports(o): + __all__.append(o.__name__) + return o +__all__ = [] + + +@exports +class LAMMPSPotential(EnergyModelBase): + """Creates an OpenMM "context" to drive energy calculations. + Note that, while a dummy integrator is assigned, a different context will + be created for any MD calculations. + + :ivar sim: openmm simulation object + :type sim: simtk.openmm.app.Simulation + """ + # NEWFEATURE: need to set/get platform (and properties, e.g. number of threads) + DEFAULT_PROPERTIES = ['potential_energy', 'forces'] + + PARAMETERS = [ + mdt.parameters.Parameter( + 'skin', 'Extra distance beyond force cutoff', + type=u.angstrom, default=2.0)] + + + # calculate potential energy and force + def calculate(self, requests): + + lammps_system = self.lammps_system + lammps_system.run(500) + pe = lammps_system.eval("pe") + forceArray = [] + for i in range(0, lammps_system.atoms.natoms): + forceArray.append(self.lammps_system.atoms[i].force) + return {'potential_energy': pe, + 'forces': forceArray} + + def prep(self, force=False): + """ + Drive the construction of the LAMMPS simulation + This will rebuild this OpenMM simulation if: A) it's not built yet, or B) + there's a new integrator + """ + self._create_system() + self._prepped = True + + # TODO: wiring integrator + + + ################################################# + # "Private" methods for managing LAMMPS are below + + def _create_system(self): + + # Ensure force fields are assigned + if 'amber_params' not in self.mol.ff: + raise NotImplementedError('Assign forcefield parameters to the system') + + # Store the PRMTOP file if ff are assigned and use it to create lammps molecule data + self.mol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop') + + import parmed as med + parmedmol = med.load_file('/tmp/tmp.prmtop') + + lmp = lammps() + L = PyLammps(ptr=lmp) + + dataPath = _create_lammps_data(parmedmol) + print 'Created LAMMPS data' + + L.command("units real") + L.command("atom_style full") + L.command("pair_style lj/charmm/coul/long 8.0 10.0 10.0") + L.command("bond_style harmonic") + L.command("angle_style harmonic") + L.command("dihedral_style charmm") + L.command("improper_style harmonic") + L.command("kspace_style pppm 0.0001") + L.command("read_data " + dataPath) + + # NOTE: Do we want this? + L.command("neighbor " + str(self.params.skin) + " bin") + + L.command("thermo_style custom step temp pe etotal") + # NOTE: By default, time step is 10.0 + L.command("thermo 10") + + # group hbonds + hbond_lj_types = _group_hbonds(parmedmol) + if len(hbond_lj_types) > 0: + L.command("group hbond type " + hbond_lj_types) + self.group_hbond = True + else: + self.group_hbond = False + + # group water + water_res = _group_water(parmedmol) + if len(water_res) > 0: + L.command("group water molecule " + water_res) + self.group_water = True + else: + self.group_water = False + + self.lammps_system = L + print 'Created LAMMPS object' + + + def _group_hbonds(parmedmol): + hbond_group = "" + + if len(parmedmol.LJ_types) <= 0: + return hbond_groups + + for nonbond_name, nonbond_idx in parmedmol.LJ_types.iteritems(): + if(nonbond_name[0] == 'H'): + hbond_group = hbond_group + " " + str(nonbond_idx) + return hbond_group + + def _group_water(parmedmol): + min_index = sys.maxint; + max_index = 0; + for res in parmedmol.residues: + if res.name == 'WAT': + if res.idx < min_index: + min_index = res.idx + elif res.idx > max_index: + max_index = res.idx + + water_group = "" + if(min_index != sys.maxint): + water_group = "<> {0} {1}" .format(min_index, max_index) + + return water_group + + + + # In order to simluate using LAMMPS, we need: + # get molecule from pdb, cif, or name + # assign forcefields + # load parmed structure + + + # LAMMPS UNITS: + # For style real, these are the units: + + # mass = grams/mole + # distance = Angstroms + # time = femtoseconds + # energy = Kcal/mole + # velocity = Angstroms/femtosecond + # force = Kcal/mole-Angstrom + # torque = Kcal/mole + # temperature = Kelvin + # pressure = atmospheres + # dynamic viscosity = Poise + # charge = multiple of electron charge (1.0 is a proton) + # dipole = charge*Angstroms + # electric field = volts/Angstrom + # density = gram/cm^dim + + # See http://parmed.github.io/ParmEd/html/index.html for ParmEd units + + def _create_lammps_data(parmedmol): + + + # print description + lammps_data.write("LAMMPS Description\r\n\r\n") + lammps_data.write("{0} atoms\r\n" .format(len(parmedmol.atoms))) + lammps_data.write("{0} bonds\r\n" .format(len(parmedmol.bonds))) + lammps_data.write("{0} angles\r\n" .format(len(parmedmol.angles))) + lammps_data.write("{0} dihedrals\r\n" .format(len(parmedmol.dihedrals))) + lammps_data.write("{0} impropers\r\n" .format(len(parmedmol.impropers))) + + lammps_data.write("\r\n") + + # Get non-bond atom types + max_idx = 0 + for nonbond_idx in parmedmol.LJ_types.itervalues(): + if(nonbond_idx > max_idx): + max_idx = nonbond_idx + + lammps_data.write("{0} atom types\r\n" .format(max_idx)) + lammps_data.write("{0} bond types\r\n" .format(len(parmedmol.bond_types))) + lammps_data.write("{0} angle types\r\n" .format(len(parmedmol.angle_types))) + lammps_data.write("{0} dihedral types\r\n" .format(len(parmedmol.dihedral_types))) + lammps_data.write("{0} improper types\r\n" .format(len(parmedmol.improper_types))) + + lammps_data.write("\r\n") + + # calculate lo and hi coordinates for Box size + xlo = xhi = ylo = yhi = zlo = zhi = None + for atom in self.mol.atoms: + if xlo == None: + xlo = atom.x.value_in(u.angstrom) + xhi = atom.x.value_in(u.angstrom) + ylo = atom.y.value_in(u.angstrom) + yhi = atom.y.value_in(u.angstrom) + zlo = atom.z.value_in(u.angstrom) + zhi = atom.z.value_in(u.angstrom) + else: + xlo = min(xlo, atom.x.value_in(u.angstrom)) + xhi = max(xhi, atom.x.value_in(u.angstrom)) + ylo = min(ylo, atom.y.value_in(u.angstrom)) + yhi = max(yhi, atom.y.value_in(u.angstrom)) + zlo = min(zlo, atom.z.value_in(u.angstrom)) + zhi = max(zhi, atom.z.value_in(u.angstrom)) + + lammps_data.write("{0} {1} xlo xhi\r\n" .format(xlo, xhi)) + lammps_data.write("{0} {1} ylo yhi\r\n" .format(ylo, yhi)) + lammps_data.write("{0} {1} zlo zhi\r\n" .format(zlo, zhi)) + + lammps_data.write("\r\n") + + + # print masses -- Number of atom types + lammps_data.write("Masses\r\n\r\n") + for i in range(1, max_idx+1): + for atom in parmedmol.atoms: + if atom.nb_idx == i: + lammps_data.write("{0} {1}\r\n" .format(i, atom.mass)) + break + + lammps_data.write("\r\n") + + + # Pair Coeffs -- Number of atom types + lammps_data.write("Pair Coeffs\r\n\r\n") + for i in range(1, max_idx+1): + for atom in parmedmol.atoms: + if atom.nb_idx == i: + lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(i, atom.epsilon, atom.sigma, + atom.epsilon_14, atom.sigma_14)) + break + + lammps_data.write("\r\n") + + + # Bond Coeffs - Harmonic + if parmedmol.bond_types: + lammps_data.write("Bond Coeffs\r\n\r\n") + for bt in parmedmol.bond_types: + lammps_data.write("{0} {1} {2}\r\n" .format(bt.idx+1, bt.k, bt.req)) + + lammps_data.write("\r\n") + + + # Angle Coeffs - Harmonic + if parmedmol.angle_types: + lammps_data.write("Angle Coeffs\r\n\r\n") + for at in parmedmol.angle_types: + lammps_data.write("{0} {1} {2}\r\n" .format(at.idx+1, at.k, at.theteq)) + + lammps_data.write("\r\n") + + + # Dihedral Coeffs - Charmm + if parmedmol.dihedral_types: + lammps_data.write("Dihedral Coeffs\r\n\r\n") + for dt in parmedmol.dihedral_types: + lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(dt.idx+1, dt.phi_k, dt.per, + (180 if dt.phase >= 180 else 0), + (1.0 if dt.scnb == 1.0 else 0.0))) + + lammps_data.write("\r\n") + + + # Improper Coeffs - Harmonic + if parmedmol.improper_types: + lammps_data.write("Improper Coeffs\r\n\r\n") + for it in parmedmol.improper_types: + print + lammps_data.write("{0} {1} {2}\r\n" .format(it.idx+1, it.psi_k, it.psi_eq)) + + lammps_data.write("\r\n") + + + # print atoms + lammps_data.write("Atoms\r\n\r\n") + for atom in parmedmol.atoms: + lammps_data.write("{0} {1} {2} {3} " .format(atom.idx+1, atom.residue.idx, atom.nb_idx, atom.charge)) + if not self.mol.positions.any(): + lammps_data.write("{0} {1} {2} " .format(0.00, 0.00, 0.00)) + else: + pos = self.mol.positions[atom.idx] + lammps_data.write("{0} {1} {2} " .format(pos[0].value_in(u.angstrom), pos[1].value_in(u.angstrom), + pos[2].value_in(u.angstrom))) + lammps_data.write("{0} {1} {2}\r\n" .format(0, 0, 0)) # nx, ny, nz not defined + + lammps_data.write("\r\n") + + + # print velocities + lammps_data.write("Velocities\r\n\r\n") + for atom in self.mol.atoms: + xvel = atom.vx.value_in(u.angstrom/u.fs) + yvel = atom.vy.value_in(u.angstrom/u.fs) + zvel = atom.vz.value_in(u.angstrom/u.fs) + lammps_data.write("{0} {1} {2} {3}\r\n" .format(atom.index+1, xvel, yvel, zvel)) + + lammps_data.write("\r\n") + + + # print bonds + lammps_data.write("Bonds\r\n\r\n") + for idx, bond in enumerate(parmedmol.bonds): + lammps_data.write("{0} {1} {2} {3}\r\n" .format(idx+1, bond.type.idx+1, + bond.atom1.idx+1, bond.atom2.idx+1)) + + lammps_data.write("\r\n") + + + # print angles + lammps_data.write("Angles\r\n\r\n") + for idx, angle in enumerate(parmedmol.angles): + lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(idx+1, angle.type.idx+1, + angle.atom1.idx+1, + angle.atom2.idx+1, angle.atom3.idx+1)) + + lammps_data.write("\r\n") + + + # print dihedrals + if parmedmol.dihedrals: + lammps_data.write("Dihedrals\r\n\r\n") + for idx, di in enumerate(parmedmol.dihedrals): + lammps_data.write("{0} {1} {2} {3} {4} {5}\r\n" .format(idx+1, di.type.idx+1, + di.atom1.idx+1, di.atom2.idx+1, + di.atom3.idx+1, di.atom4.idx+1)) + + lammps_data.write("\r\n") + + + # print impropers + if parmedmol.impropers: + lammps_data.write("Impropers\r\n\r\n") + for im in parmedmol.impropers: + lammps_data.write("{0} {1} {2} {3} {4} {5}\r\n" .format(im.idx+1, im.type.idx+1, + im.atom1.idx+1, im.atom2.idx+1, + im.atom3.idx+1, im.atom4.idx+1)) + + lammps_data.write("\r\n") + + + lammps_data.close() + return filePath + + From d3c20d6b28e84a13db9a0e4c72e0131c3cd709ca Mon Sep 17 00:00:00 2001 From: dane1122 Date: Wed, 1 Feb 2017 09:46:18 -0800 Subject: [PATCH 02/45] hello --- DockerMakefiles/DockerMake.yml | 2 +- DockerMakefiles/LAMMPS.yml | 64 + .../.building/Dexter_alkane.ipynb | 1130 +++ .../.building/Guided tour.ipynb | 378 + moldesign-examples/.building/Header.ipynb | 68 + moldesign-examples/.building/Parallel.ipynb | 117 + .../.building/The harmonic oscillator.ipynb | 303 + .../.building/Units and gravity.ipynb | 250 + moldesign-examples/.building/buckyball.ipynb | 95 + moldesign-examples/Untitled.ipynb | 1332 +++ moldesign-examples/Untitled1.ipynb | 60 + moldesign-examples/Untitled2.ipynb | 118 + moldesign-examples/Untitled3.ipynb | 225 + moldesign-examples/Untitled4.ipynb | 105 + moldesign-examples/Untitled5.ipynb | 175 + moldesign-examples/Untitled6.ipynb | 148 + moldesign-examples/data/1bna.pdb | 961 ++ moldesign-examples/data/3AID.pdb | 2354 +++++ moldesign-examples/data/bipyridine.sdf | 47 + moldesign-examples/data/buckyball.pdb | 63 + moldesign-examples/data/butane.xyz | 16 + moldesign-examples/data/nuc.inpcrd | 769 ++ moldesign-examples/data/nuc.pdb | 3073 +++++++ moldesign-examples/data/nuc.prmtop | 7904 +++++++++++++++++ moldesign-examples/data/octane.xyz | 28 + moldesign-examples/data/solar.csv | 15 + moldesign-examples/img/Header.png | Bin 0 -> 1158211 bytes moldesign-examples/img/Molecules.png | Bin 0 -> 123499 bytes moldesign-examples/img/Top.png | Bin 0 -> 28470 bytes moldesign-examples/img/butadiene_orbs.png | Bin 0 -> 285827 bytes moldesign-examples/img/dna.png | Bin 0 -> 399567 bytes moldesign-examples/img/holliday.png | Bin 0 -> 341414 bytes moldesign-examples/img/protease.png | Bin 0 -> 582496 bytes moldesign-examples/log.lammps | 3176 +++++++ .../nbscripts/gen_example_md.py | 11 + moldesign-examples/nbscripts/gen_toc.py | 40 + .../nbscripts/strip_nb_output.py | 40 + 37 files changed, 23066 insertions(+), 1 deletion(-) create mode 100644 DockerMakefiles/LAMMPS.yml create mode 100644 moldesign-examples/.building/Dexter_alkane.ipynb create mode 100644 moldesign-examples/.building/Guided tour.ipynb create mode 100644 moldesign-examples/.building/Header.ipynb create mode 100644 moldesign-examples/.building/Parallel.ipynb create mode 100644 moldesign-examples/.building/The harmonic oscillator.ipynb create mode 100644 moldesign-examples/.building/Units and gravity.ipynb create mode 100644 moldesign-examples/.building/buckyball.ipynb create mode 100644 moldesign-examples/Untitled.ipynb create mode 100644 moldesign-examples/Untitled1.ipynb create mode 100644 moldesign-examples/Untitled2.ipynb create mode 100644 moldesign-examples/Untitled3.ipynb create mode 100644 moldesign-examples/Untitled4.ipynb create mode 100644 moldesign-examples/Untitled5.ipynb create mode 100644 moldesign-examples/Untitled6.ipynb create mode 100644 moldesign-examples/data/1bna.pdb create mode 100644 moldesign-examples/data/3AID.pdb create mode 100644 moldesign-examples/data/bipyridine.sdf create mode 100644 moldesign-examples/data/buckyball.pdb create mode 100644 moldesign-examples/data/butane.xyz create mode 100644 moldesign-examples/data/nuc.inpcrd create mode 100644 moldesign-examples/data/nuc.pdb create mode 100644 moldesign-examples/data/nuc.prmtop create mode 100644 moldesign-examples/data/octane.xyz create mode 100755 moldesign-examples/data/solar.csv create mode 100644 moldesign-examples/img/Header.png create mode 100644 moldesign-examples/img/Molecules.png create mode 100644 moldesign-examples/img/Top.png create mode 100644 moldesign-examples/img/butadiene_orbs.png create mode 100644 moldesign-examples/img/dna.png create mode 100644 moldesign-examples/img/holliday.png create mode 100644 moldesign-examples/img/protease.png create mode 100644 moldesign-examples/log.lammps create mode 100755 moldesign-examples/nbscripts/gen_example_md.py create mode 100755 moldesign-examples/nbscripts/gen_toc.py create mode 100755 moldesign-examples/nbscripts/strip_nb_output.py diff --git a/DockerMakefiles/DockerMake.yml b/DockerMakefiles/DockerMake.yml index 7e3979a..bf91764 100644 --- a/DockerMakefiles/DockerMake.yml +++ b/DockerMakefiles/DockerMake.yml @@ -11,7 +11,6 @@ _SOURCES_: - PythonTools.yml - SymMol.yml - _ALL_: - ambertools - opsin @@ -24,6 +23,7 @@ _ALL_: - moldesign_complete - moldesign_notebook - moldesign_minimal + - lammps ################################################## diff --git a/DockerMakefiles/LAMMPS.yml b/DockerMakefiles/LAMMPS.yml new file mode 100644 index 0000000..75d4b89 --- /dev/null +++ b/DockerMakefiles/LAMMPS.yml @@ -0,0 +1,64 @@ +lammps_requirements: + description: Base libraries for BOTH running and building LAMMPS + build: | + RUN apt-get -y update + RUN apt-get -y install \ + bc \ + mpich2 \ + python-dev \ + libz-dev \ + fftw3-dev + + # ENV PYTHONPATH /opt/python:${PYTHONPATH} + # ENV LD_LIBRARY_PATH /opt/src:${LD_LIBRARY_PATH} + +lammps_build: + requires: + - buildbase + - lammps_requirements + description: Build image for LAMMPS. Based on https://github.com/malramsay64/lammps-docker/blob/master/Dockerfile + build: | + #RUN wget -P /tmp https://packages.openkim.org/rpm/centos/openkim-centos-rhel-repo-1-2.noarch.rpm && \ + #rpm -i /tmp/openkim-centos-rhel-repo-1-2.noarch.rpm && \ + #rm /tmp/openkim-centos-rhel-repo-1-2.noarch.rpm && \ + #yum update && \ + #yum -y install kim-api + + #RUN wget -P /tmp http://math.lbl.gov/voro++/download/dir/voro++-0.4.6.tar.gz && \ + #cd /tmp && \ + #tar xvzf voro++-0.4.6.tar.gz && \ + #cd voro++-0.4.6 && \ + #make && make install && \ + #rm -rf /tmp/voro* + + RUN git clone https://github.com/lammps/lammps.git /opt/lammps + + RUN cd /opt/lammps + RUN git fetch && \ + git checkout stable + RUN cd opt/lammps/src + + # RUN export PYTHONPATH=${PYTHONPATH}:/opt/python && \ + # export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/opt/src + + ENV PYTHONPATH /opt/lammps/python:${PYTHONPATH} + ENV LD_LIBRARY_PATH /opt/lammps/src:${LD_LIBRARY_PATH} + + RUN cd /opt/lammps/src + + RUN make yes-ASPHERE yes-BODY yes-CLASS2 yes-COLLOID yes-COMPRESS yes-CORESHELL yes-DIPOLE yes-GRANULAR yes-KSPACE yes-MANYBODY + RUN make yes-MC yes-MOLECULE yes-OPT yes-PERI yes-PERI yes-PYTHON yes-REPLICA yes-RIGID yes-SHOCK yes-SNAP yes-SRD + + RUN cd /opt/lammps/src && \ + make mpi mode=shlib -j4 + +lammps: + description: Deployable LAMMPS image + build_directory: buildfiles/lammps/ + requires: + - python_deploy_base + - lammps_requirements + copy_from: + lammps_build: + /usr/local/lib/python2.7/dist-packages: /usr/local/lib/python2.7/ + /opt/lammps: /opt diff --git a/moldesign-examples/.building/Dexter_alkane.ipynb b/moldesign-examples/.building/Dexter_alkane.ipynb new file mode 100644 index 0000000..e4b11ba --- /dev/null +++ b/moldesign-examples/.building/Dexter_alkane.ipynb @@ -0,0 +1,1130 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "scrolled": false, + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "outputs": [], + "source": [ + "%pylab inline\n", + "import sys\n", + "from scipy.linalg import eigh\n", + "import moldesign as mdt\n", + "from moldesign import units as u\n", + "from moldesign.interfaces import nbo_interface\n", + "from itertools import product" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "MOLNAME = 'conjugated_5'\n", + "QMMODEL = mdt.models.RHF(basis='6-31g')" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "urth": { + "dashboard": { + "layout": { + "col": 0, + "height": 4, + "row": 0, + "width": 12 + } + } + } + }, + "source": [ + "# Pathway analysis for triplet exciton transfer\n", + " 1. [Build the molecule](#Build)\n", + " 1. [Optimize the structure](#Minimize)\n", + " 1. [Set up analysis](#Setting-up-the-data-analysis)\n", + " 1. [Calculate the coupling](#Running-the-analysis)\n", + " 1. [Analyze the coupling pathways](#Coupling-pathway-analysis)" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "urth": { + "dashboard": { + "layout": { + "col": 0, + "height": 3, + "row": 4, + "width": 12 + } + } + } + }, + "source": [ + "# Build\n", + "First, we build a symmetric molecule." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": { + "layout": { + "col": 0, + "height": 4, + "row": 7, + "width": 12 + } + } + } + }, + "outputs": [], + "source": [ + "mol = mdt.from_smiles('C=CC#CC#CC#CC#CC=C')\n", + "mdt.ui.GeometryBuilder(mol)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "bb.symmetry.Symmetrizer(mol)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "outputs": [], + "source": [ + "mol.write(filename='dexterMols/%s.sdf' % MOLNAME) # TODO: shouldn't need keyword name\n", + "print 'wrote to ','dexterMols/%s.sdf'%MOLNAME" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "source": [ + "# Minimize\n", + "Next, we do a small - not necessarily converged - minimization to remove any energetic impossibilities.\n", + "\n", + "TODO: use steepest descent for forces > 1 eV/Å; bfgs otherwise\n", + "TODO: output tables not text\n", + "TODO: visualize while running" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": {} + } + }, + "outputs": [], + "source": [ + "mol = bb.read('dexterMols/%s.sdf' % MOLNAME, format='sdf')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": {} + } + }, + "outputs": [], + "source": [ + "mol.set_energy_model(QMMODEL)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "scrolled": true, + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "outputs": [], + "source": [ + "traj = mol.minimize(method='gradient descent', nsteps=40, frame_interval=1)\n", + "t2 = mol.minimize(method='bfgs', nsteps=60, frame_interval=2) # TODO: monospace log fonts" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "t2.draw_orbitals()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "bb.symmetry.Symmetrizer(mol)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": {} + } + }, + "outputs": [], + "source": [ + "print 'Wrote dexterMols/%s_minimized.sdf' % MOLNAME\n", + "mol.write(filename='dexterMols/%s_minimized.sdf' % MOLNAME) # TODO: shouldn't need keyword \"filename\"" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "source": [ + "# Setting up the data analysis\n", + "Next, we set up some involved analysis functions for the orbitals. This requires diving deeply into the results of the electronic structure." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": {} + } + }, + "outputs": [], + "source": [ + "def get_valence_orbs(nboset):\n", + " \"\"\"Gives a truncated set of NBO orbitals with only bonding\n", + " and anti-bonding orbitals on heavy atoms\n", + " \"\"\"\n", + " val_orbs = []\n", + " for orb in nboset:\n", + " if orb.nbotype in ('core','rydberg'): continue \n", + " isH = False\n", + " for atom in orb.atoms:\n", + " if atom.elem == 'H':\n", + " isH = True\n", + " break\n", + " if isH: continue\n", + " \n", + " val_orbs.append(orb)\n", + " \n", + " valence = bb.orbitals.MolecularOrbitals(val_orbs,wfn=nboset.wfn,\n", + " orbtype=nboset.orbtype+'_valence')\n", + " return valence" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "source": [ + "

Triplet CIS (Configuration Interaction with Single excitations)

\n", + "Now, we'll set up a hamiltonian in a basis of triplet-spin, singly-excited excitons. Each exciton is described in terms of the NLMO basis. Specifically, the basis function $|i,a>$ describes an electronic configuration in which spin-up electron was removed from excited NLMO orbital $i$, and a spin-down electron was created in NLMO anti-bonding orbital $a$.\n", + "\n", + "The Hamiltonian in this basis is given by $$ = \\delta_{ij} F_{ba} - \\delta_{ab} F_{ij} - (ij|ab),$$\n", + "where $F_{xy}$ is the Fock matrix element between orbitals $x$ and $y$ and $(ij|ab)$ is the electron repulsion integral (ERI) between the four NLMO orbitals. We'll assemble an object to calculate these elements on the fly (since the matrix is really big and sparse, even for our limited set of orbitals)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": {} + } + }, + "outputs": [], + "source": [ + "class TripletHamiltonian(object):\n", + " def __init__(self, orbitals, eris=None, fock=None):\n", + " self.orbs = orbitals\n", + " if eris is None:\n", + " print 'Computing 2e integrals ...',\n", + " sys.stdout.flush()\n", + " self.eri = orbitals.wfn.aobasis.get_eris_in_basis(self.orbs)\n", + " print 'done.'\n", + " sys.stdout.flush()\n", + " else:\n", + " self.eri = eris\n", + " \n", + " if fock is None:\n", + " self.fock = orbitals.fock.defunits()\n", + " else:\n", + " self.fock = fock.defunits()\n", + " \n", + " self.delta = np.identity( len(orbitals) )\n", + " \n", + " def __getitem__(self,item):\n", + " i,a,j,b = item\n", + " return (self.delta[i,j]*self.fock[b,a] - self.delta[b,a]*self.fock[i,j]\n", + " - self.eri[i,j,a,b])\n", + " \n", + " def fock_elem(self,i,a,j,b):\n", + " return self.delta[i,j]*self.fock[b,a] - self.delta[b,a]*self.fock[i,j]\n", + " \n", + " def fock_exch_mod(self,i,a,j,b):\n", + " # exch_delta is 1 if i==j AND/OR a==b\n", + " exch_delta = self.delta[i,j] + self.delta[a,b] - self.delta[i,j]*self.delta[a,b]\n", + " return (self.delta[i,j]*self.fock[b,a] \n", + " - self.delta[b,a]*self.fock[i,j]\n", + " - exch_delta *self.eri[i,j,a,b])\n", + " \n", + " \n", + "class TripletCISWfn(object):\n", + " def __init__(self, orbitals, nstates=10, _build=True, donor=None, acceptor=None):\n", + " self.orbs = orbitals\n", + " self.nstates = nstates\n", + "\n", + " self.occ = []\n", + " self.virt = []\n", + "\n", + " for iorb,orb in enumerate(self.orbs):\n", + " if orb.occupation == 2.0:\n", + " self.occ.append(iorb)\n", + " elif orb.occupation == 0.0:\n", + " self.virt.append(iorb)\n", + " else: raise ValueError('Orbital must have exactly 2 or 0 occupation')\n", + " \n", + " self.num_occ = len(self.occ)\n", + " \n", + " self.configs = [(i,j) for i,j in product(self.occ,self.virt)]\n", + " self.config_index = {cfg:i for i,cfg in enumerate(self.configs)}\n", + " self.nconfig = len(self.configs)\n", + " self.config_orbs = [(self.orbs[i], self.orbs[j]) for i,j in self.configs]\n", + " self.hamil = None\n", + " if _build: self.build()\n", + " if donor is not None and acceptor is not None:\n", + " self.set_donor_acceptor(donor, acceptor)\n", + " \n", + " self.bonds, self.bond_dists = self.calc_bond_distances()\n", + " self.bond_idxs = {b:i for i,b in enumerate(self.bonds)}\n", + " self.bond_orbs = {}\n", + " for iorb, orb in enumerate(self.orbs):\n", + " if orb.bond is not None:\n", + " self.bond_orbs.setdefault(orb.bond,[]).append(iorb)\n", + " \n", + " def build(self):\n", + " if self.hamil is None: self.hamil = TripletHamiltonian(self.orbs)\n", + " self.H, self.exch = self.buildh()\n", + " self.evals = self.evecs = None\n", + " self.state_coeffs, self.state_energies = self.diagonalize(self.nstates)\n", + " self.dexter_coupling = (self.state_energies[1]-self.state_energies[0])/2.0\n", + " \n", + " def set_donor_acceptor(self, donor_tuple, acceptor_tuple):\n", + " self.donor = tuple(donor_tuple)\n", + " self.acceptor = tuple(acceptor_tuple)\n", + " self.dstate = ciswfn.config_index[self.donor]\n", + " self.astate = ciswfn.config_index[self.acceptor]\n", + " self.etstate = ciswfn.config_index[self.donor[0],self.acceptor[1]]\n", + " self.htstate = ciswfn.config_index[self.acceptor[0],self.donor[1]]\n", + " \n", + " def __getitem__(self, item):\n", + " if len(item) == 2:\n", + " return self.H[item]\n", + " else:\n", + " assert len(item) == 4\n", + " return self.hamil[item]\n", + " \n", + " def buildh(self):\n", + " \"\"\"Use numpy indexing magic to make this super-fast\"\"\"\n", + " i,a = zip(*self.configs)\n", + " j,b = zip(*self.configs)\n", + " ia = np.ix_(i,a)\n", + " jb = np.ix_(j,b)\n", + " H = self.hamil[ia[0],ia[1],jb[0].T,jb[1].T].defunits()\n", + " exch = self.hamil.eri[ia[0],ia[1],jb[0].T,jb[1].T].defunits()\n", + " return H, exch\n", + " \n", + " def shift_da_energies(self,shift):\n", + " \"\"\"\n", + " A positive shift will move the donor and acceptor orbitals away from the fermi level\n", + " (i.e. moves virtual orbitals up by +shift, moves occupied orbitals down by -shift)\n", + " \"\"\"\n", + " newwfn = TripletCISWfn(self.orbs, nstates=self.nstates, _build=False,\n", + " donor=self.donor, acceptor=self.acceptor)\n", + " newwfn.hamil = TripletHamiltonian(self.orbs,\n", + " eris=self.hamil.eri, fock=self.hamil.fock.copy())\n", + " for o in (self.donor, self.acceptor):\n", + " newwfn.hamil.fock[o[0],o[0]] -= shift\n", + " newwfn.hamil.fock[o[1],o[1]] += shift\n", + " newwfn.build()\n", + " return newwfn\n", + " \n", + " def H_no_exchange(self):\n", + " i,a = zip(*self.configs)\n", + " j,b = zip(*self.configs)\n", + " ia = np.ix_(i,a)\n", + " jb = np.ix_(j,b)\n", + " H = self.hamil.fock_elem(ia[0],ia[1],jb[0].T,jb[1].T).defunits()\n", + " for idx in xrange(len(self.configs)): H[idx,idx] = self.H[idx,idx]\n", + " return H\n", + " \n", + " def diagonalize(self, nstates):\n", + " \"\"\"\n", + " Solve for the lowest nstates states\n", + " \"\"\"\n", + " #print 'diagonalizing ...',;sys.stdout.flush()\n", + " evals, evecs = eigh(self.H, eigvals=(0,nstates-1))\n", + " self.evals = evals * self.H.get_units()\n", + " self.evecs = evecs.T\n", + " #print 'done.'\n", + " return self.evecs, self.evals\n", + "\n", + " def kill_bonds(self, bondlist):\n", + " killbonds = set(bondlist)\n", + " mediating_configs = []\n", + " for cfg,(orbh,orbe) in zip(self.configs,self.config_orbs):\n", + " if cfg in (self.donor, self.acceptor): continue\n", + " elif orbh.bond in killbonds: continue\n", + " elif orbe.bond in killbonds: continue\n", + " else: mediating_configs.append(cfg)\n", + " bridge_ids = [self.config_index[x] for x in mediating_configs]\n", + " return self.analyze(bridge=bridge_ids)\n", + " \n", + " def analyze(self, H=None, bridge=None):\n", + " if H is None:\n", + " H = self.H\n", + " if bridge is None: \n", + " bridge = [i for i in xrange(self.nconfig) if i not in (self.dstate, self.astate)]\n", + " newbridge = [b for b in bridge if b not in (self.etstate,self.htstate)]\n", + " result = bb.utils.DotDict() \n", + " result.TET_G0 = self.lowdin_mediated_coupling(self.dstate, \n", + " self.astate, bridge=bridge, H=H,\n", + " direct=True)\n", + " result.HT_G0 = self.lowdin_mediated_coupling(self.dstate, \n", + " self.htstate, \n", + " bridge=newbridge, H=H,\n", + " direct=True, resonant=False)\n", + " result.ET_G0 = self.lowdin_mediated_coupling(self.dstate, \n", + " self.etstate, bridge=newbridge, H=H,\n", + " direct=True, resonant=False)\n", + " result.direct = H[self.dstate,self.astate].defunits()\n", + " result.CT = 2.0*(result.HT_G0 * result.ET_G0)/(\n", + " H[self.dstate,self.dstate]-H[self.etstate,self.etstate])\n", + " result.scholes = result.CT + result.direct\n", + " \n", + " result.BE = self.lowdin_mediated_coupling(self.dstate, \n", + " self.astate, bridge=newbridge, H=H,\n", + " direct=False, resonant=False)\n", + " result.BE_subt = result.TET_G0 - result.scholes\n", + " return result\n", + " \n", + " def lowdin_mediated_coupling(self, istate,fstate,H=None,\n", + " bridge=None,E=None,direct=False, resonant=True):\n", + " \"\"\"\n", + " Calculates first-order superexchange coupling using first order perturbation theory\n", + " :param istate: index of initial state\n", + " :param fstate: index of the final state\n", + " :param E: tunneling energy (default: H[iState,iState])\n", + " :param direct: include the 0th-order contribution H[iState,fState]\n", + " \"\"\"\n", + " #Make sure calculation is reasonable\n", + " if H is None: H = self.H\n", + " if E is None: E=H[istate,istate]\n", + " if resonant: assert np.allclose(H[istate,istate],H[fstate,fstate],rtol=1e-3)\n", + " dimension = H.shape[0]\n", + " assert H.shape[0] == H.shape[1]\n", + " if bridge is None:\n", + " bridge = [i for i in xrange(H.shape[0]) if i not in (istate,fstate)]\n", + " assert istate not in bridge\n", + " assert fstate not in bridge\n", + "\n", + " #Diagonalize subspace\n", + " bridge_indices = np.array(bridge)\n", + " bridge_selector = np.ix_(bridge_indices,bridge_indices)\n", + " bridge_H = H[bridge_selector]\n", + " ssevals,ssevecs = eigh(bridge_H)\n", + " ssevals = ssevals * bridge_H.get_units()\n", + "\n", + " #Add it up\n", + " lhs = H[istate,bridge_indices].dot(ssevecs)\n", + " rhs = H[fstate,bridge_indices].dot(ssevecs)\n", + " coup = (lhs/(E-ssevals)).dot(rhs)\n", + "\n", + " if direct: coup += H[istate,fstate]\n", + " return coup\n", + " \n", + " \n", + " def calc_bond_distances(self):\n", + " bonds = set()\n", + " for orb in self.orbs: bonds.add(orb.bond)\n", + " bonds = list(bonds)\n", + " nbonds = len(bonds)\n", + " dists = np.inf*np.ones((nbonds,nbonds), dtype='int')\n", + " np.fill_diagonal(dists,0)\n", + " for ibond, b in enumerate(bonds):\n", + " for jbond in xrange(ibond+1,nbonds):\n", + " nbr = bonds[jbond]\n", + " if set([b.a1,b.a2]).intersection([nbr.a1,nbr.a2]):\n", + " dists[ibond, jbond] = dists[jbond, ibond] = 1\n", + " \n", + " for kbond in xrange(nbonds):\n", + " for ibond in xrange(nbonds):\n", + " for jbond in xrange(nbonds):\n", + " if dists[ibond,jbond] > dists[ibond, kbond] + dists[kbond, jbond]:\n", + " dists[ibond, jbond] = dists[jbond, ibond] = \\\n", + " dists[ibond, kbond] + dists[kbond, jbond]\n", + " \n", + " return bonds, dists\n", + " \n", + " def only_nn_exchange(self, maxdist=1):\n", + " H = self.H_no_exchange()\n", + " occpairs = []\n", + " virtpairs = []\n", + " for iorb,orb1 in enumerate(self.orbs):\n", + " if orb1.bond is None: continue\n", + " for jorb in xrange(iorb,len(self.orbs)):\n", + " orb2 = self.orbs[jorb]\n", + " if orb2.bond is None: continue\n", + " if orb1.occupation != orb2.occupation: continue\n", + " ib = self.bond_idxs[orb1.bond]\n", + " jb = self.bond_idxs[orb2.bond]\n", + " if self.bond_dists[ib,jb] > maxdist: continue\n", + " if orb1.occupation == 2.0:\n", + " occpairs.append((iorb,jorb))\n", + " else:\n", + " assert orb1.occupation == 0.0\n", + " virtpairs.append((iorb,jorb))\n", + " \n", + " for i,j in occpairs:\n", + " for a,b in virtpairs:\n", + " if (i==j) and (a==b): continue # don't modify diagonals\n", + " exch = self.hamil.eri[i,j,a,b]\n", + " \n", + " icfg = self.config_index[i,a]\n", + " jcfg = self.config_index[j,b]\n", + " H[icfg,jcfg] -= exch\n", + " H[jcfg,icfg] -= exch\n", + " \n", + " if (i==j) or (a==b): continue\n", + " icfg = self.config_index[i,b]\n", + " jcfg = self.config_index[j,a]\n", + " H[icfg,jcfg] -= exch\n", + " H[jcfg,icfg] -= exch\n", + " return H" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "source": [ + "# Running the analysis\n", + "### NLMO Orbital rotation\n", + "We'll rotate the molecular orbitals into a more useful basis - Natural Localized Molecular Orbitals, which reproduce Lewis-structure electron bonding." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "#!ls dexterMols/" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "#MOLNAME = " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": { + "layout": { + "col": 0, + "height": 18, + "row": 15, + "width": 11 + } + } + } + }, + "outputs": [], + "source": [ + "mol = bb.read('dexterMols/%s_minimized.sdf' % MOLNAME)\n", + "mol.draw()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mol.set_energy_model(QMMODEL)\n", + "mol.calculate()\n", + "mol.electronic_state.run_nbo()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": {} + } + }, + "outputs": [], + "source": [ + "nlmo_v = get_valence_orbs(mol.electronic_state.orbitals.NLMO)\n", + "mol.electronic_state.orbitals.nlmo_valence = nlmo_v" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": { + "layout": { + "col": 0, + "height": 15, + "row": 37, + "width": 11 + } + } + } + }, + "outputs": [], + "source": [ + "mol.draw_orbitals()" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "source": [ + "Several sets of molecular orbitals should be available in the dropdown menu. We're interested specifically in the NLMOs, and even more specifically the truncated set that includes only heavy atom bonding/anti-bonding orbitals. It's important to verify that the localized donor and acceptor orbitals (the *π* and *π*\\* orbitals on the ethylenic moieties) are exactly degenerate with one another." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Angle scan" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "rot_atoms = [mol.atoms[i] for i in (0,1,2,3)]\n", + "scan = bb.trajectory.Trajectory(mol)\n", + "mol.constrain_dihedral(*[mol.atoms[i] for i in (7,6,5,4)])\n", + "mol.constrain_dihedral(*rot_atoms)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mol.set_energy_model(bb.models.PySCFPotential(theory='rhf',basis='sto-3g'))\n", + "wfns = []\n", + "mins = []\n", + "for deg in np.arange(-180,1.0,30)*u.degrees:\n", + " print 'Dihedral:', deg\n", + " bb.set_dihedral(*rot_atoms, theta=deg)\n", + " mol.constraints[-1].value = deg\n", + " mins.append(mol.minimize(nsteps=30,frame_interval=1))\n", + " mol.electronic_state.run_nbo()\n", + " scan.new_frame(annotation='dihedral:%s' % deg)\n", + " nlmo_v = get_valence_orbs(mol.electronic_state.orbitals.NLMO)\n", + " wfns.append(TripletCISWfn(nlmo_v))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mins[0].draw3d()" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "source": [ + "### Calcuating the overall coupling\n", + "Now, we build the CIS valence Hamiltonian" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "bb.ui.GeometryBuilder(mol)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "bb.geometry.dihedral_gradient(*rot_atoms)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "outputs": [], + "source": [ + "ciswfn = TripletCISWfn(nlmo_v)\n", + "print ciswfn.dexter_coupling" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "source": [ + "# Coupling pathway analysis\n", + "### Select the donor and acceptor bonds" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": { + "layout": { + "col": 0, + "height": 16, + "row": 52, + "width": 11 + } + } + } + }, + "outputs": [], + "source": [ + "da_selector = bb.ui.SelectionBuilder(mol)\n", + "da_selector" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "outputs": [], + "source": [ + "dbond, abond = da_selector.selected_bonds\n", + "d_idx = [None,None]\n", + "a_idx = [None, None]\n", + "for i,orb in enumerate(nlmo_v):\n", + " if orb.nbotype != 'pi': continue\n", + " if orb.bond == dbond: arr = d_idx\n", + " elif orb.bond == abond: arr = a_idx\n", + " else: continue # this isn't the pi-bond we're looking for\n", + " if orb.occupation==2.0: arr[0] = i\n", + " else: arr[1] = i\n", + "ciswfn.set_donor_acceptor(d_idx, a_idx)\n", + " \n", + "tunneling_E = (ciswfn.state_energies[1]+ciswfn.state_energies[0])/2.0\n", + "TET_GE = ciswfn.lowdin_mediated_coupling(ciswfn.dstate, ciswfn.astate, direct=True, E=tunneling_E).defunits()\n", + "print 'Actual coupling', ciswfn.dexter_coupling\n", + "print 'Perturbative with full tunneling energy',TET_GE" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "outputs": [], + "source": [ + "ciswfn.analyze()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": {} + } + }, + "outputs": [], + "source": [ + "class Slicer(list):\n", + " def __getattr__(self, attr):\n", + " return u.to_units_array([getattr(x,attr) for x in self])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Shift the D/A energies\n", + "These plots show how the coupling pathways are affected by the energetics of the donor and bridge. We apply an energy shift to the donor/acceptor orbitals - a positive shift moves them " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "outputs": [], + "source": [ + "energies = np.arange(3,9,0.75) * u.eV\n", + "plot(ciswfn.hamil.fock.diagonal()[:ciswfn.num_occ], marker='_', ls='none',\n", + " markersize=20.0, markeredgewidth=3.0, color='black')\n", + "plot(ciswfn.hamil.fock.diagonal()[ciswfn.num_occ:], marker='_', \n", + " ls='none', markersize=20.0, markeredgewidth=3.0, color='blue')\n", + "\n", + "de = list()\n", + "results = Slicer()\n", + "no_exchange = Slicer()\n", + "for ee in energies:\n", + " r = ciswfn.shift_da_energies(-ee)\n", + " plot(r.hamil.fock.diagonal()[:ciswfn.num_occ], marker='_', ls='none',\n", + " markersize=20.0, markeredgewidth=1.5, color='black')\n", + " plot(r.hamil.fock.diagonal()[ciswfn.num_occ:], marker='_', \n", + " ls='none', markersize=20.0, markeredgewidth=1.5, color='blue')\n", + " de.append(r.H[ciswfn.dstate,ciswfn.dstate])\n", + " no_exchange.append(r.analyze(r.H_no_exchange()))\n", + " results.append(r.analyze())\n", + "\n", + "grid(); xlabel('orbital index ->'); ylabel('orbital energy $F_{ii}$')\n", + "xlim(-0.5,ciswfn.num_occ+1)\n", + "title('Shifted orbital energies')\n", + "figure()\n", + "#plot(energies, results.TET_G0, label='total (w/exchange)')\n", + "#plot(energies, no_exchange.TET_G0, label='total (no exchange)')\n", + "#grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n", + "#legend(); title(MOLNAME)\n", + "#figure()\n", + "#plot(energies, results.scholes, label='scholes (w/exchange)', color='darkorange',lw=2)\n", + "#plot(energies, no_exchange.scholes, label='scholes (no exchange)', color='red')\n", + "#plot(energies, results.BE, label='BE (w/exchange)', color='darkblue', lw=2)\n", + "#plot(energies, no_exchange.BE, label='BE (no exchange)', color='blue')\n", + "#grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n", + "#legend(); title(MOLNAME+' without cross-exciton exchange')\n", + "\n", + "figure()\n", + "plot(energies, results.TET_G0, label='total', lw=3, color='#0600ff')\n", + "plot(energies, results.BE, label='BE',lw=2, color='black')\n", + "plot(energies, results.scholes, label='scholes',lw=2, color='#00ff0b')\n", + "plot(energies, results.direct, label='$(da|d^*a^*)$', color='#ff0005', ls='--',lw=2)\n", + "\n", + "legend(); title(MOLNAME)\n", + "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "results = Slicer()\n", + "energies = np.arange(-2.5,5.0,1.0) * u.eV\n", + "\n", + "nn_results = [Slicer() for i in xrange(4)]\n", + "for ee in energies:\n", + " r = ciswfn.shift_da_energies(-ee)\n", + " for i in xrange(4):\n", + " H_nn = r.only_nn_exchange(maxdist=i)\n", + " nn_results[i].append(r.analyze(H_nn))\n", + " results.append(r.analyze())" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "plot(energies, nn_results[0].TET_G0, label='$T_{ET}$ (no exch)', color=cm.inferno.colors[15], lw=2)\n", + "plot(energies, nn_results[1].TET_G0, label='$T_{ET}$ (NN exch)', color=cm.inferno.colors[1*256/4], lw=2)\n", + "plot(energies, nn_results[2].TET_G0, label='$T_{ET}$ (2nd NN exch)', color=cm.inferno.colors[2*256/4], lw=2)\n", + "plot(energies, nn_results[3].TET_G0, label='$T_{ET}$ (3rd NN exch)', color=cm.inferno.colors[3*256/4], lw=2)\n", + "plot(energies, results.TET_G0, label='$T_{ET}$ (full)', color=cm.inferno.colors[-15], lw=4)\n", + "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n", + "legend(); title(MOLNAME+' dexter coupling')\n", + "\n", + "figure()\n", + "plot(energies, nn_results[0].CT, label='CT (no exch)', color=cm.inferno.colors[15], lw=2)\n", + "plot(energies, nn_results[1].CT, label='CT (NN exch)', color=cm.inferno.colors[1*256/4], lw=2)\n", + "plot(energies, nn_results[2].CT, label='CT (2nd NN exch)', color=cm.inferno.colors[2*256/4], lw=2)\n", + "plot(energies, nn_results[3].CT, label='CT (3rd NN exch)', color=cm.inferno.colors[3*256/4], lw=2)\n", + "plot(energies, results.CT, label='CT (full)', color=cm.inferno.colors[-15], lw=4)\n", + "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n", + "legend(); title(MOLNAME+' coupling through CT states')\n", + "\n", + "figure()\n", + "plot(energies, nn_results[0].BE, label='BE (no exch)', color=cm.inferno.colors[15], lw=2)\n", + "plot(energies, nn_results[1].BE, label='BE (NN exch)', color=cm.inferno.colors[1*256/4], lw=2)\n", + "plot(energies, nn_results[2].BE, label='BE (2nd NN exch)', color=cm.inferno.colors[2*256/4], lw=2)\n", + "plot(energies, nn_results[3].BE, label='BE (3rd NN exch)', color=cm.inferno.colors[3*256/4], lw=2)\n", + "plot(energies, results.BE, label='BE (full)', color=cm.inferno.colors[-15], lw=4)\n", + "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n", + "legend(); title(MOLNAME+' Bridge exciton coupling')" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "source": [ + "### Select the bridge bonds to turn off" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true, + "urth": { + "dashboard": {} + } + }, + "outputs": [], + "source": [ + "kill_selector = bb.ui.SelectionBuilder(mol)\n", + "kill_selector" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "ciswfn.analyze()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "urth": { + "dashboard": { + "hidden": true + } + } + }, + "outputs": [], + "source": [ + "# Find bridge orbital indices\n", + "ciswfn.kill_bonds(kill_selector.selected_bonds)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true, + "urth": { + "dashboard": {} + } + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "celltoolbar": "Hide code", + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.11" + }, + "urth": { + "dashboard": { + "cellMargin": 10, + "defaultCellHeight": 20, + "layoutStrategy": "packed", + "maxColumns": 12 + } + } + }, + "nbformat": 4, + "nbformat_minor": 0 +} \ No newline at end of file diff --git a/moldesign-examples/.building/Guided tour.ipynb b/moldesign-examples/.building/Guided tour.ipynb new file mode 100644 index 0000000..8a3b04a --- /dev/null +++ b/moldesign-examples/.building/Guided tour.ipynb @@ -0,0 +1,378 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "\n", + "\n", + "

MDT Quickstart
or,\n", + "A Hitchhiker's Guide to the Chemical Modeling Universe

\n", + "\n", + "This notebook gives you the Molecular Design Toolkit crash course.\n", + "\n", + "**Click on the following cell and press `Shift + Return` to execute it.**" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "# This cell sets up both the python and notebook environments\n", + "%matplotlib inline \n", + "import moldesign as mdt # import the buckyball package\n", + "from moldesign import units as u # import the buckyball unit system" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Molecules\n", + "\n", + "Let's start with something relaxing.\n", + "\n", + "**Execute each cell by selecting it and pressing `Shift + Return`**" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "my_first_molecule = mdt.from_name('morphine')\n", + "my_first_molecule.draw()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "You've just created your first molecule in buckyball - the `bb.from_name` method can translate many common chemical names, as well as IUPAC nomenclature, into 2D and 3D chemical structures.\n", + "\n", + "If morphine is a little intimdating, you can try making caffeine, or even just water, by editing the code in the above cell. You can edit any code in this notebook at any time, and press `Shift + Return` to execute the new commands.\n", + "\n", + "Let's take a look at your `Molecule`'s attributes. Try using Jupyter's live autocompletion - typing `my_first_molecule.[tab]`, for instance, will show you a list of the object's attributes." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "my_first_molecule" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Every chemical system in buckyball is called a `Molecule`. These objects store information about atoms, chemical bonds, 3D positions, and chemical properties. A `Molecule` object is more than just a data store, though - they also have methods for simulating, modeling, and visualizing this information.\n", + "\n", + "A list of the molecule's atoms are stored at `my_first_molecule.atoms`. Let's print out some custom information about the first five atoms:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "print 'This molecule has %d atoms' % my_first_molecule.num_atoms\n", + "for atom in my_first_molecule.atoms[:5]:\n", + " print 'Atom {atom} (atomic number {atom.atnum}) weighs {atom.mass}, and ' \\\n", + " 'is bonded to {atom.num_bonds} other atoms.'.format(atom=atom)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "my_first_molecule.atoms[-1]" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "#### Manipulating 3D structures\n", + "Sometimes, a 3D structure needs to be fixed - perhaps the wrong rotamer was generated, or someone gave you a non-planar geometry of a planar molecule.\n", + "\n", + "For instance, the OpenBabel SMILES converter will generate a *gauche*-conformation alkane, when we really want an *anti* conformation. Let's use the GeometryBuilder to fix it - click on the central dihedral bond, and adjust the angle to 180º, either with the slider or by typing \"180\"." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mol = mdt.from_smiles('CCCC')\n", + "mdt.ui.GeometryBuilder(mol)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Readin', Writin', and Introspectin'\n", + "Of course, you'll probably want to import and export your own molecular structures. Buckyball can read and write molecules from a variety of 3D formats, including `pdb`, `sdf`, `mol2`, `cif`, and `xyz`.\n", + "\n", + "Let's start by reading in a file that was downloaded from the PDB database (you can also use `bb.from_pdb(3AID)` to download it directly from [the PDB site](http://pdb.org)). We can get some quick information about the molecule in the file just by its name on the last line of the cell." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "hivprotease = mdt.read('data/3AID.pdb')\n", + "hivprotease" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "This is a crystal structure of a protein (HIV-1 protease) that's bound to a small organic drug molecule (that's the single unknown residue type). In addition to the protein and drug, there are also several water molecules hanging around the structure." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "hivprotease.draw()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Let's pull the drug molecule out of the structure and save it to disk. First, click on one of the atoms in the drug. You'll see that it's Residue `ARQ401` in Chain `A`. We can grab this residue by going into the molecule's secondary structure:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "drugresidue = hivprotease.chains['A'].residues['ARQ401']" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "drug = mdt.Molecule(drugresidue)\n", + "drug.draw3d()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now, we'll write it to disk:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "drug.write(filename='/tmp/drugmol.xyz')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "!cat /tmp/drugmol.xyz" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Simulation and modeling\n", + "As a quick first example, let's take a look at a quantum mechanical model of benzene.\n", + "\n", + "This time, we'll construct the molecule in yet another way - by using a [SMILES string](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mol = mdt.from_smiles('C1=CC=CC=C1')\n", + "mol.draw()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Next, we associate the quantum mechanical model with the molecule, and run a calculation:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mol.set_energy_model(mdt.models.PySCFPotential(theory='rhf',basis='sto-3g'))\n", + "mol.calculate()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "There's a bunch of data here, which we'll dive into in other notebooks. For now, we can visualize the results of the calculation:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "mol.draw_orbitals()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "You can visualize two different kinds of orbitals here: the canonical molecular orbitals, often just referred to as \"molecular orbitals\" (MOs); and atomic orbitals, which were combined to create the MOs." + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Visualization API\n", + "You can access and create molecule visualizations in the notebook as well. \n", + "\n", + "First, let's draw some more information into our visualization. We'll draw all the protein's potential hydrogen bond donors (basically Oxygens and Nitrogens) as spheres, and highlight those close to the ligand." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "viewer = hivprotease.draw3d()\n", + "hdonors = [atom for atom in hivprotease.atoms\n", + " if atom.elem in ('O','N') and atom.residue.type == 'protein']\n", + "\n", + "viewer.add_style(style='vdw', atoms=hdonors, radius=0.5)\n", + "viewer.highlight_atoms(atoms=[a for a in hdonors if a.distance(drugresidue) <= 4.0*u.angstrom])\n", + "\n", + "viewer" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The cell below constructs a quick visualization of the HIV drug's contacts with the surrounding protein residues, with 2D rendering, a 3D rendering, and an inspector that provides information about atoms that the user clicks on:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "contact_view = bb.viewer.make_contact_view(drugresidue,view_radius=3.5*u.angstrom,\n", + " contact_radius=2.25*u.angstrom,\n", + " width=600,height=400)\n", + "geom_view = bb.viewer.GeometryViewer(hivprotease, width=600,height=300)\n", + "geom_view.cartoon(opacity=0.7)\n", + "geom_view.licorice(atoms=drugresidue,radius=0.5)\n", + "for residue,color in contact_view.colored_residues.iteritems():\n", + " geom_view.licorice(atoms=residue,color=color)\n", + "\n", + "# We use the ipywidgets package to arrange the three UI elements:\n", + "import ipywidgets as ipy\n", + "viewer_group = ipy.VBox([geom_view,contact_view])\n", + "selector = bb.ui.SelectionGroup([ipy.HBox([viewer_group,bb.ui.AtomInspector()])])\n", + "selector" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.11" + } + }, + "nbformat": 4, + "nbformat_minor": 0 +} \ No newline at end of file diff --git a/moldesign-examples/.building/Header.ipynb b/moldesign-examples/.building/Header.ipynb new file mode 100644 index 0000000..b07f7fb --- /dev/null +++ b/moldesign-examples/.building/Header.ipynb @@ -0,0 +1,68 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "![Molecular Design Toolkit](img/Top.png)\n", + "\n", + "[About](http://moldesign.bionano.autodesk.com/ \"MDT Website\")\n", + "   [Tutorials](http://example.com/ \"Title\")\n", + "   [Documentation](http://example.com/ \"Title\")\n", + "   [Forum](https://forum.bionano.autodesk.com/c/Molecular-Design-Toolkit \"MDT Forums\")   \n", + "
\n", + "
\n", + "# DNA Simulation\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2.0 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.11" + } + }, + "nbformat": 4, + "nbformat_minor": 0 +} \ No newline at end of file diff --git a/moldesign-examples/.building/Parallel.ipynb b/moldesign-examples/.building/Parallel.ipynb new file mode 100644 index 0000000..56de54a --- /dev/null +++ b/moldesign-examples/.building/Parallel.ipynb @@ -0,0 +1,117 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import buckyball as bb" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Basic job launching\n", + "At its core, the ComputeCannon is all about launching jobs as easily as possible. Let's start by kicking off some basic linux commands." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "image = bb.compute.get_image_tag('opsin')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "def echo_stdout(job):\n", + " print job.stdout\n", + "\n", + "def return_stdout(job):\n", + " return job.stdout.strip()\n", + "\n", + "job = bb.compute.launch(image, 'echo \"hello world\"', name='Hello world', when_finished=return_stdout)\n", + "job.get_display_object()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "job.wait()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mol." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "\"\"\"Test a function in a subprocess and with docker\"\"\"\n", + "def get_natoms(mol):\n", + " return mol.natoms\n", + "python_call = bp.PythonCall(get_natoms,[mol],{})\n", + "job = bp.PythonJob(python_call,bpi.SubprocessJob,'buckyball/buckyball_base',{})\n", + "job.wait()\n", + "assert job.result == 3334\n", + "\n", + "client = du.docker_machine_client()\n", + "job2 = bp.PythonJob(python_call,bpi.DockerJob,'buckyball/buckyball_base',{'config':{'client':client}})\n", + "job2.wait()\n", + "assert job.result == 3334" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.6" + } + }, + "nbformat": 4, + "nbformat_minor": 0 +} \ No newline at end of file diff --git a/moldesign-examples/.building/The harmonic oscillator.ipynb b/moldesign-examples/.building/The harmonic oscillator.ipynb new file mode 100644 index 0000000..7ccd9bf --- /dev/null +++ b/moldesign-examples/.building/The harmonic oscillator.ipynb @@ -0,0 +1,303 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "

The Harmonic Oscillator

\n", + "This notebook sets up some basic classical and thermodyanmic simulations with the harmonic oscillator potential.\n", + "\n", + "The Harmonic Oscillator is one of the most important systems in both quantum and classical physics. Here, we'll use it to explore Buckyball's dynamics simulatinos." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "import numpy as np\n", + "from matplotlib.pyplot import *\n", + "\n", + "import moldesign as mdt\n", + "from moldesign import units as u" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "First, let's set up the potential. We're using a simple 1-d harmonic oscillator that will be applied to the x coordinate of the first atom in the system. The potential has the form $$V_{HO}(x) = \\frac{1}{2} k x^2,$$\n", + "where $k$ is the \"SPRING_CONSTANT\" variable.\n", + "\n", + "As with more realistic chemical systems, we'll need to specify the units of all physical quantities." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "SPRING_CONSTANT = 1.0*u.kcalpermol/(u.angstrom**2)\n", + "model = mdt.models.HarmonicOscillator(k=SPRING_CONSTANT)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Next, we'll set up a simple 1-atom system to play with. The atom we use isn't important - we're just going to subject it to the external harmonic potential." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "atom = mdt.Atom(atnum=8, mass=1.0*u.amu)\n", + "mol = mdt.Molecule([atom])\n", + "mol.set_energy_model(model)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Let's take a look at this model's potential energy and forces. Because this is a 1-dimensional model, we can just scan along the x-coordinate of the first atom." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "scan = mdt.trajectory.Trajectory(mol)\n", + "for x in u.angstrom*np.arange(-2.0,2.0,0.05):\n", + " atom.x = x\n", + " mol.calculate()\n", + " scan.new_frame()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "xs = scan.positions[:,0]\n", + "subplot(211).set_title('Energy')\n", + "plot(xs,scan.potential_energy,label='potential')\n", + "ylabel('energy / {}'.format(scan.potential_energy.units))\n", + "tick_params(axis='x',labelbottom='off'); grid()\n", + "subplot(212).set_title('Force')\n", + "plot(xs,scan.forces[:,0],label=u'force')\n", + "grid()\n", + "xlabel(u'position / Å'); ylabel('force / {}'.format(scan.forces.units))" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Modeling\n", + "Next, let's actually do something with the model. We'll move the atom far away from the equilibrium position at $x=0$, and then run a basic minimization to find the equilibrium again." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "atom.x = 4.0 * u.angstrom\n", + "minimization = mol.minimize(frame_interval=1)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "That likely went very quickly - most minimization techniques will perform extremely well with harmonic potentials. Let's take a look at what happened during the minimization:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "plot(minimization.minimization_step, minimization.positions[:,0])\n", + "grid(); xlabel('minimization step'); ylabel('atom position')\n", + "\n", + "viewer = minimization.draw3d()\n", + "viewer.vdw()\n", + "viewer" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Dynamics\n", + "We can also model the atom's motion under this potential. We'll set up a timestep based \"integrator\" that solves the Newton's equations of motion to generate a trajectory." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "integrator = mdt.integrators.VelocityVerlet(timestep=0.5*u.fs, frame_interval=30)\n", + "mol.set_integrator(integrator)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Next, let's specify the system's initial state - what are the starting positions and velocities?" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mol.positions[0] = 1.0*u.angstrom\n", + "mol.time = 0.0*u.fs\n", + "mol.integrator.time = 0.0*u.fs\n", + "mol.momenta = 0.0 * u.default.momentum" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "trajectory = mol.run(1.0*u.ps)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "lone = [atom for atom in mol.atoms if atom.num_bonds == 0]\n", + "lone" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Running the dynamics should take a few seconds. When it's done, let's start by animating the results:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "trajectory.draw3d()" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Next, let's do some deeper analysis - generate some plots to visualize the trajectory. By now, it should be clear why we call this an \"oscillator\"." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "l1 = plot(trajectory.time,trajectory.positions[:,0], label='position')\n", + "grid(axis='x', color='black'); grid(color='blue',axis='y')\n", + "tick_params(axis='x',labelbottom='off');\n", + "ylabel(u'position / Å', color='blue'); yticks(color='blue')\n", + "ax2=gca().twinx()\n", + "l2 = ax2.plot(trajectory.time,trajectory.momenta[:,0], color='red', label='momentum')\n", + "ax2.patch.set_alpha(0.0)\n", + "grid(color='red',axis='y'); xlabel('time / fs')\n", + "ylabel(u'momentum / {}'.format(u.default.momentum), color='red'); yticks(color='red')\n", + "tick_params(axis='x',labelbottom='off')\n", + "\n", + "figure()\n", + "pe = trajectory.potential_energy\n", + "ke = trajectory.kinetic_energy\n", + "plot(trajectory.time, pe,label='potential energy')\n", + "plot(trajectory.time, ke,label='kinetic energy')\n", + "legend()\n", + "grid();xlabel('time / {}'.format(trajectory.time.units));ylabel('energy / {}'.format(pe.units))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.11" + } + }, + "nbformat": 4, + "nbformat_minor": 0 +} \ No newline at end of file diff --git a/moldesign-examples/.building/Units and gravity.ipynb b/moldesign-examples/.building/Units and gravity.ipynb new file mode 100644 index 0000000..5ec46d5 --- /dev/null +++ b/moldesign-examples/.building/Units and gravity.ipynb @@ -0,0 +1,250 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "%%javascript\n", + "//Imports the javascript code - not required if the extensions are already installed\n", + "require(['/tree/py3dmol/py3dmol/molviz3d.js','/tree/py3dmol/py3dmol/molviz2d.js',\n", + " '/tree/py3dmol/py3dmol/3Dmol-min.js','/tree/py3dmol/py3dmol/d3.v3.min.js'],\n", + " function(){console.log('JS extensions loaded.')})" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "%pylab inline" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import cStringIO as cio\n", + "\n", + "import numpy as np\n", + "import pandas\n", + "import numba\n", + "\n", + "import buckyball as bb\n", + "import buckyball.units as u" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "\"\"\"Set up our unit system\"\"\"\n", + "u.ureg.define('earth_mass = 5.97219e24 * kg')\n", + "u.em = u.ureg.earth_mass\n", + "u.ureg.define('earth_radius = 7917.5/2.0 * miles')\n", + "u.au = u.ureg.au\n", + "u.yj = u.ureg.yottajoule\n", + "u.G = u.ureg.newtonian_constant_of_gravitation\n", + "\n", + "u.default.length = u.au\n", + "u.default.mass = u.em\n", + "u.default.energy = u.yj\n", + "u.default.time = u.ureg.day" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "\"\"\"Set up astronomical data\"\"\"\n", + "data = pandas.read_csv('data/solar.csv')\n", + "planets = {}\n", + "for name,mass,orbit,velocity in zip(data.Name,\n", + " data['Mass (Earth=1)'],\n", + " data['Mean Distance from Sun (AU)'],\n", + " data['Mean Orbital Velocity (km/sec)']):\n", + " planets[name] = {'mass':mass*u.em,\n", + " 'orbit':orbit*u.au,\n", + " 'speed':velocity*u.ureg.km/u.ureg.seconds}\n", + "def make_planet(name):\n", + " planet = planets[name]\n", + " atom = bb.Atom(name=name, mass=planet['mass'], atnum=0)\n", + " atom.x = planet['orbit']\n", + " atom.momentum[1] = planet['speed'] * atom.mass\n", + " return atom" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "\"\"\"Define the potential\"\"\"\n", + "class Gravity(bb.basemethods.EnergyModelBase):\n", + " def prep(self):\n", + " n = self.mol.num_atoms\n", + " self.indices = np.triu_indices(n,k=1)\n", + " self.forcebuffer = np.zeros((n,3)) * u.default.force\n", + " self._prepped = True\n", + " mg = u.to_units_array([u.G*self.mol.atoms[i].mass*self.mol.atoms[j].mass\n", + " for i,j in zip(*self.indices)])\n", + " self.mass_grav = mg\n", + "\n", + "\n", + " def calculate(self,requests=None):\n", + " if not self._prepped: self.prep()\n", + "\n", + " energy,forces = self.fast_gravity()\n", + " \n", + " return {'potential_energy':u.default.convert(energy),\n", + " 'forces':u.default.convert(forces)}\n", + " \n", + " def fast_gravity(self):\n", + " dists = self.mol.calc_distance_array(self.mol)[self.indices]\n", + " disps = self.mol.calc_displacements()[self.indices]\n", + " base_array = self.mass_grav/dists\n", + " potential = -np.sum(base_array)\n", + " f1 = base_array/(dists**2)\n", + " f2 = np.multiply(f1,disps.T).T\n", + " self.forcebuffer *= 0.0\n", + " for ind,(i,j) in enumerate(zip(*self.indices)):\n", + " self.forcebuffer[3*i:3*i+3] += f2[ind]\n", + " self.forcebuffer[3*j:3*j+3] -= f2[ind]\n", + " return potential,self.forcebuffer\n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "\"\"\"Timing...\"\"\"\n", + "twobody = bb.Molecule([make_planet('Earth'),make_planet('Sun')],\n", + " name='EarthAndSun')\n", + "twobody.set_energy_model(Gravity())\n", + "#twobody.energy_model.calculate()\n", + "#%timeit twobody.energy_model.calculate()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "\"\"\"Run a simulation of the earth and sun\"\"\"\n", + "twobody = bb.Molecule([make_planet('Earth'),make_planet('Sun')],\n", + " name='EarthAndSun')\n", + "twobody.set_energy_model(Gravity())\n", + "print 'Starting potential energy: ',twobody.calc_potential_energy()\n", + "vv = bb.integrators.VelocityVerlet(frame_interval=20, timestep=1.0*u.ureg.day)\n", + "twobody.set_integrator(vv)\n", + "duration = 5.0*u.ureg.year\n", + "traj = twobody.run(duration)\n", + "print 'Created trajectory with %d frames over %s'%(len(traj),duration)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "twobody.energy_model.mass_grav" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "\"\"\"Plot the results\"\"\"\n", + "print 'There are %d frames.'%len(traj)\n", + "plot(traj.time,traj.positions[:,0],label='x')\n", + "plot(traj.time,traj.positions[:,1],label='y')\n", + "xlabel('time / days'); ylabel('coordinate / Ast. Unit');grid(); legend(loc='lower left')\n", + "title(\"Earth's location relative to the sun\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "\"\"\"A bigger simulation\"\"\"\n", + "energy_model=Gravity()\n", + "integrator=bb.integrators.VelocityVerlet(timestep=1.0*u.ureg.day,\n", + " frame_interval=10)\n", + "solar_system = bb.Molecule([make_planet(n) for n in data.Name],\n", + " energy_model=energy_model,\n", + " integrator=integrator)\n", + "traj = solar_system.run(0.5*u.ureg.year)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.11" + } + }, + "nbformat": 4, + "nbformat_minor": 0 +} \ No newline at end of file diff --git a/moldesign-examples/.building/buckyball.ipynb b/moldesign-examples/.building/buckyball.ipynb new file mode 100644 index 0000000..83343ec --- /dev/null +++ b/moldesign-examples/.building/buckyball.ipynb @@ -0,0 +1,95 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false, + "scrolled": true + }, + "outputs": [], + "source": [ + "%pylab inline\n", + "import buckyball as bb\n", + "from buckyball import units as u" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "bucky = bb.read('data/buckyball.pdb')\n", + "bucky.draw()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "bucky.set_energy_model(bb.models.RHF(basis='sto-3g'))\n", + "properties = bucky.calculate(requests=['forces'])\n", + "bucky.write('data/bucky.pkl.bz2')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "bucky = bb.read('data/bucky.pkl.bz2')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "bucky.draw_orbitals()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.6" + } + }, + "nbformat": 4, + "nbformat_minor": 0 +} \ No newline at end of file diff --git a/moldesign-examples/Untitled.ipynb b/moldesign-examples/Untitled.ipynb new file mode 100644 index 0000000..b05aa96 --- /dev/null +++ b/moldesign-examples/Untitled.ipynb @@ -0,0 +1,1332 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "OpenMM could not be imported; using remote docker container\n", + "PDBFixer could not be imported; using remote docker container\n", + "PySCF not installed; using remote docker container\n", + "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n" + ] + } + ], + "source": [ + "import moldesign as mdt\n", + "import moldesign.units as u" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mdt.configure()" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "molecule = mdt.from_pdb('1yu8')" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "text/markdown": [ + "### Molecule: \"1yu8\" (600 atoms)\n", + "\n", + "HIGH-RESOLUTION CRYSTAL STRUCTURES OF VILLIN HEADPIECE AND MUTANTS WITH REDUCED F-ACTIN BINDING ACTIVITY.\n", + "\n", + "**Mass**: 8150.00 amu\n", + "\n", + "**Formula**: C325N85O189S1\n", + "\n", + "**Charge**: 0.0 elementary_charge\n", + "\n", + "### Residues\n", + "\n", + "| chain | protein | dna | rna | unknown | water | solvent |\n", + "|-|-|-|-|-|-|-|-|\n", + "| X | 64 | | | | 92 | ||\n", + "\n", + "### Biopolymer chains\n", + "\n", + "**X**: PTKLETFPLDVLVNTAAEDLPRGVDPSAKENHLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF" + ], + "text/plain": [ + "<1yu8 (Molecule), 600 atoms>" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "molecule\n", + "#molecule = mdt.Molecule([res for res in molecule.residues if res.type == 'protein'])" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "text/html": [ + "fs" + ], + "text/latex": [ + "$fs$" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "molecule.draw()\n", + "#len(molecule.atoms)\n", + "u.femtoseconds" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import parmed as med" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Connecting to docker host at unix://var/run/docker.sock... ERROR\n", + "\n", + "WARNING: Failed to connect to a computational engine - MDT won't be able to run anything outside of Python.\n", + "\n", + "You can fix this either:\n", + " 1) interactively, in a notebook, by running `moldesign.configure()`, or,\n", + " 2) by modifying the configuration dictionary `moldesign.compute.config`, then\n", + " running `moldesign.compute.reset_compute_engine()` to try again.\n" + ] + }, + { + "ename": "AttributeError", + "evalue": "'module' object has no attribute 'Client'", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mAttributeError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mmdmol\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0massign_forcefield\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmolecule\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m", + "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/interfaces/ambertools.py\u001b[0m in \u001b[0;36massign_forcefield\u001b[0;34m(mol, **kwargs)\u001b[0m\n\u001b[1;32m 270\u001b[0m \u001b[0mclean_molecule\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0m_prep_for_tleap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmol\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 271\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 272\u001b[0;31m \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mrun_tleap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mclean_molecule\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 273\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 274\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0;34m'output.inpcrd'\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mjob\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_output\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/interfaces/ambertools.py\u001b[0m in \u001b[0;36mrun_tleap\u001b[0;34m(mol, forcefields, parameters, **kwargs)\u001b[0m\n\u001b[1;32m 262\u001b[0m name=\"tleap, %s\" % mol.name)\n\u001b[1;32m 263\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 264\u001b[0;31m \u001b[0;32mreturn\u001b[0m \u001b[0mcompute\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrun_job\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mjob\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 265\u001b[0m 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+ "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/compute/configuration.pyc\u001b[0m in \u001b[0;36mreset_compute_engine\u001b[0;34m()\u001b[0m\n\u001b[1;32m 183\u001b[0m \u001b[0;32melif\u001b[0m \u001b[0mconfig\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mengine_type\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0;34m'docker'\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 184\u001b[0m \u001b[0;32mwith\u001b[0m \u001b[0mutils\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtextnotify\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'Connecting to docker host at %s'\u001b[0m \u001b[0;34m%\u001b[0m \u001b[0mconfig\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdefault_docker_host\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 185\u001b[0;31m \u001b[0mcompute\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdefault_engine\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mengines\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mDocker\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mconfig\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdefault_docker_host\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 186\u001b[0m \u001b[0m_connect_docker_registry\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 187\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m/usr/local/lib/python2.7/site-packages/pyccc/engines/dockerengine.pyc\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, client, workingdir)\u001b[0m\n\u001b[1;32m 34\u001b[0m \"\"\"\n\u001b[1;32m 35\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0misinstance\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mclient\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mbasestring\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 36\u001b[0;31m \u001b[0mclient\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mdocker\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mClient\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mclient\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 37\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 38\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mclient\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mAttributeError\u001b[0m: 'module' object has no attribute 'Client'" + ] + } + ], + "source": [ + "mdmol = mdt.assign_forcefield(molecule)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "ename": "NameError", + "evalue": "name 'mdmol' is not defined", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mmdmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mff\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mamber_params\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mprmtop\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mput\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'/tmp/tmp.prmtop'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 2\u001b[0m \u001b[0mparmedmol\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmed\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mload_file\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'/tmp/tmp.prmtop'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;31mNameError\u001b[0m: name 'mdmol' is not defined" + ] + } + ], + "source": [ + "mdmol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')\n", + "parmedmol = med.load_file('/tmp/tmp.prmtop')" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "#mdmol.draw()" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "0\n", + "1\n", + "2\n", + "3\n", + "4\n", + "5\n", + "6\n", + "7\n", + "8\n", + "9\n", + "10\n", + "11\n", + "12\n", + "13\n", + "14\n", + "15\n", + "16\n", + "17\n", + "18\n", + "19\n", + "20\n", + "21\n", + "22\n", + "23\n", + "24\n", + "25\n", + "26\n", + "27\n", + "28\n", + "29\n", + "30\n", + "31\n", + "32\n", + "33\n", + "34\n", + "35\n", + "36\n", + "37\n", + "38\n", + "39\n", + "40\n", + "41\n", + "42\n", + "43\n", + "44\n", + "45\n", + "46\n", + "47\n", + "48\n", + "49\n", + "50\n", + "51\n", + "52\n", + "53\n", + "54\n", + "55\n", + "56\n", + "57\n", + "58\n", + "59\n", + "60\n", + "61\n", + "62\n", + "63\n", + "64\n", + "65\n", + "66\n", + "67\n", + "68\n", + "69\n", + "70\n", + "71\n", + "72\n", + "73\n", + "74\n", + "75\n", + "76\n", + "77\n", + "78\n", + "79\n", + "80\n", + 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"execution_count": 11, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "\n", + "# In order to simluate using LAMMPS, we need:\n", + "# get molecule from pdb, cif, or name\n", + "# assign forcefields\n", + "# load parmed structure\n", + "\n", + "\n", + "# LAMMPS UNITS:\n", + "# For style real, these are the units:\n", + "\n", + "# mass = grams/mole\n", + "# distance = Angstroms\n", + "# time = femtoseconds\n", + "# energy = Kcal/mole\n", + "# velocity = Angstroms/femtosecond\n", + "# force = Kcal/mole-Angstrom\n", + "# torque = Kcal/mole\n", + "# temperature = Kelvin\n", + "# pressure = atmospheres\n", + "# dynamic viscosity = Poise\n", + "# charge = multiple of electron charge (1.0 is a proton)\n", + "# dipole = charge*Angstroms\n", + "# electric field = volts/Angstrom\n", + "# density = gram/cm^dim\n", + "\n", + "# See http://parmed.github.io/ParmEd/html/index.html for ParmEd units\n", + "\n", + "def formatLammpsData(dataName):\n", + " filePath = '/tmp/data.' + dataName\n", + " lammps_data = open(filePath, 'w')\n", + "\n", + " # print description\n", + " lammps_data.write(\"LAMMPS Description\\r\\n\\r\\n\")\n", + " lammps_data.write(\"{0} atoms\\r\\n\" .format(len(parmedmol.atoms)))\n", + " lammps_data.write(\"{0} bonds\\r\\n\" .format(len(parmedmol.bonds)))\n", + " lammps_data.write(\"{0} angles\\r\\n\" .format(len(parmedmol.angles)))\n", + " lammps_data.write(\"{0} dihedrals\\r\\n\" .format(len(parmedmol.dihedrals)))\n", + " lammps_data.write(\"{0} impropers\\r\\n\" .format(len(parmedmol.impropers)))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + " \n", + " max_idx = 0\n", + " for nonbond_idx in parmedmol.LJ_types.itervalues():\n", + " if(nonbond_idx > max_idx):\n", + " max_idx = nonbond_idx\n", + "\n", + " lammps_data.write(\"{0} atom types\\r\\n\" .format(max_idx))\n", + " lammps_data.write(\"{0} bond types\\r\\n\" .format(len(parmedmol.bond_types)))\n", + " lammps_data.write(\"{0} angle types\\r\\n\" .format(len(parmedmol.angle_types)))\n", + " lammps_data.write(\"{0} dihedral types\\r\\n\" .format(len(parmedmol.dihedral_types)))\n", + " lammps_data.write(\"{0} improper types\\r\\n\" .format(len(parmedmol.improper_types)))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + " # box size\n", + " # calculate lo and hi points\n", + " xlo = xhi = ylo = yhi = zlo = zhi = None\n", + " for atom in mdmol.atoms:\n", + " if xlo == None:\n", + " xlo = atom.x.value_in(u.angstrom)\n", + " xhi = atom.x.value_in(u.angstrom)\n", + " ylo = atom.y.value_in(u.angstrom)\n", + " yhi = atom.y.value_in(u.angstrom)\n", + " zlo = atom.z.value_in(u.angstrom)\n", + " zhi = atom.z.value_in(u.angstrom)\n", + " else:\n", + " xlo = min(xlo, atom.x.value_in(u.angstrom))\n", + " xhi = max(xhi, atom.x.value_in(u.angstrom))\n", + " ylo = min(ylo, atom.y.value_in(u.angstrom))\n", + " yhi = max(yhi, atom.y.value_in(u.angstrom))\n", + " zlo = min(zlo, atom.z.value_in(u.angstrom))\n", + " zhi = max(zhi, atom.z.value_in(u.angstrom))\n", + "\n", + " lammps_data.write(\"{0} {1} xlo xhi\\r\\n\" .format(xlo, xhi))\n", + " lammps_data.write(\"{0} {1} ylo yhi\\r\\n\" .format(ylo, yhi))\n", + " lammps_data.write(\"{0} {1} zlo zhi\\r\\n\" .format(zlo, zhi))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + " # print masses -- Number of atom types\n", + " lammps_data.write(\"Masses\\r\\n\\r\\n\")\n", + " for i in range(1, max_idx+1):\n", + " for atom in parmedmol.atoms:\n", + " if atom.nb_idx == i:\n", + " lammps_data.write(\"{0} {1}\\r\\n\" .format(i, atom.mass))\n", + " break\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + " \n", + "\n", + " # Pair Coeffs -- Number of atom types\n", + " lammps_data.write(\"Pair Coeffs\\r\\n\\r\\n\")\n", + " for i in range(1, max_idx+1):\n", + " for atom in parmedmol.atoms:\n", + " if atom.nb_idx == i:\n", + " lammps_data.write(\"{0} {1} {2} {3} {4}\\r\\n\" .format(i, atom.epsilon, atom.sigma, \n", + " atom.epsilon_14, atom.sigma_14))\n", + " break\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + " \n", + "\n", + " # Bond Coeffs - Harmonic\n", + " if parmedmol.bond_types:\n", + " lammps_data.write(\"Bond Coeffs\\r\\n\\r\\n\")\n", + " for bt in parmedmol.bond_types:\n", + " lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(bt.idx+1, bt.k, bt.req))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + "\n", + " # Angle Coeffs - Harmonic\n", + " if parmedmol.angle_types:\n", + " lammps_data.write(\"Angle Coeffs\\r\\n\\r\\n\")\n", + " for at in parmedmol.angle_types:\n", + " lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(at.idx+1, at.k, at.theteq))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + "\n", + " # Dihedral Coeffs - Charmm\n", + " if parmedmol.dihedral_types:\n", + " lammps_data.write(\"Dihedral Coeffs\\r\\n\\r\\n\")\n", + " for dt in parmedmol.dihedral_types:\n", + " lammps_data.write(\"{0} {1} {2} {3} {4}\\r\\n\" .format(dt.idx+1, dt.phi_k, dt.per, \n", + " (180 if dt.phase >= 180 else 0), \n", + " (1.0 if dt.scnb == 1.0 else 0.0)))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + "\n", + " # Improper Coeffs - Harmonic\n", + " if parmedmol.improper_types:\n", + " lammps_data.write(\"Improper Coeffs\\r\\n\\r\\n\")\n", + " for it in parmedmol.improper_types:\n", + " print\n", + " lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(it.idx+1, it.psi_k, it.psi_eq))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + "\n", + " # print atoms\n", + " lammps_data.write(\"Atoms\\r\\n\\r\\n\")\n", + " for atom in parmedmol.atoms:\n", + " lammps_data.write(\"{0} {1} {2} {3} \" .format(atom.idx+1, atom.residue.idx, atom.nb_idx, atom.charge))\n", + " if not mdmol.positions.any(): \n", + " lammps_data.write(\"{0} {1} {2} \" .format(0.00, 0.00, 0.00)) \n", + " else:\n", + " pos = mdmol.positions[atom.idx]\n", + " lammps_data.write(\"{0} {1} {2} \" .format(pos[0].value_in(u.angstrom), pos[1].value_in(u.angstrom), \n", + " pos[2].value_in(u.angstrom)))\n", + " lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(0, 0, 0)) # nx, ny, nz not defined \n", + "\n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + "\n", + " # print velocities\n", + " lammps_data.write(\"Velocities\\r\\n\\r\\n\")\n", + " for atom in mdmol.atoms:\n", + " xvel = atom.vx.value_in(u.angstrom/u.fs)\n", + " yvel = atom.vy.value_in(u.angstrom/u.fs)\n", + " zvel = atom.vz.value_in(u.angstrom/u.fs)\n", + " lammps_data.write(\"{0} {1} {2} {3}\\r\\n\" .format(atom.index+1, xvel, yvel, zvel))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + "\n", + " # print bonds\n", + " lammps_data.write(\"Bonds\\r\\n\\r\\n\")\n", + " for idx, bond in enumerate(parmedmol.bonds):\n", + " lammps_data.write(\"{0} {1} {2} {3}\\r\\n\" .format(idx+1, bond.type.idx+1, \n", + " bond.atom1.idx+1, bond.atom2.idx+1))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + "\n", + " # print angles\n", + " lammps_data.write(\"Angles\\r\\n\\r\\n\")\n", + " for idx, angle in enumerate(parmedmol.angles):\n", + " lammps_data.write(\"{0} {1} {2} {3} {4}\\r\\n\" .format(idx+1, angle.type.idx+1,\n", + " angle.atom1.idx+1, \n", + " angle.atom2.idx+1, angle.atom3.idx+1))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + "\n", + " # print dihedrals\n", + " if parmedmol.dihedrals:\n", + " lammps_data.write(\"Dihedrals\\r\\n\\r\\n\")\n", + " for idx, di in enumerate(parmedmol.dihedrals):\n", + " lammps_data.write(\"{0} {1} {2} {3} {4} {5}\\r\\n\" .format(idx+1, di.type.idx+1, \n", + " di.atom1.idx+1, di.atom2.idx+1, \n", + " di.atom3.idx+1, di.atom4.idx+1))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + "\n", + " # print impropers\n", + " if parmedmol.impropers:\n", + " lammps_data.write(\"Impropers\\r\\n\\r\\n\")\n", + " for im in parmedmol.impropers:\n", + " lammps_data.write(\"{0} {1} {2} {3} {4} {5}\\r\\n\" .format(im.idx+1, im.type.idx+1, \n", + " im.atom1.idx+1, im.atom2.idx+1, \n", + " im.atom3.idx+1, im.atom4.idx+1))\n", + " \n", + " lammps_data.write(\"\\r\\n\")\n", + "\n", + " \n", + " lammps_data.close()\n", + " return filePath" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "name = formatLammpsData('test')" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "def prepareLammps(dataPath):\n", + " L.command(\"units real\")\n", + " L.command(\"atom_style full\")\n", + " L.command(\"pair_style lj/charmm/coul/long 8.0 10.0 10.0\")\n", + " L.command(\"bond_style harmonic\")\n", + " L.command(\"angle_style harmonic\")\n", + " L.command(\"dihedral_style charmm\")\n", + " L.command(\"improper_style harmonic\")\n", + " L.command(\"kspace_style pppm 0.0001\")\n", + " L.command(\"read_data \" + dataPath)\n", + "\n", + "def calculateEnergy(timeStep, outputFreq):\n", + " #L.command(\"timestep \" + str(round(timeStep,1)))\n", + " L.command(\"thermo_style custom step temp pe etotal\")\n", + " #L.command(\"thermo \" + str(outputFreq))\n", + "\n", + " \n", + "def groupHydrogens():\n", + " groupCommand = \"group hbonds type\"\n", + " for nonbond_name, nonbond_idx in parmedmol.LJ_types.iteritems():\n", + " if(nonbond_name[0] == 'H'):\n", + " groupCommand = groupCommand + \" \" + str(nonbond_idx)\n", + " L.command(groupCommand)\n", + " \n", + " \n", + "def runNvt(timeStep, temp, damp, outputFreq, applyShake):\n", + " L.command(\"neighbor 2.0 bin\")\n", + " #L.command(\"neigh_modify delay 5\")\n", + " L.command(\"timestep \" + str(round(timeStep,1)))\n", + " L.command(\"thermo_style custom step temp pe etotal\")\n", + " L.command(\"thermo \" + str(outputFreq))\n", + " nvt_command = \"fix 1 all nvt temp {0} {1} {2}\" .format(round(temp,1), round(temp,1), round(damp, 3))\n", + " L.command(nvt_command)\n", + " if(applyShake):\n", + " groupHydrogens()\n", + " shake_command = \"fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31\"\n", + " L.command(shake_command)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "from lammps import lammps, PyLammps" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "LAMMPS output is captured by PyLammps wrapper\n" + ] + } + ], + "source": [ + "lmp = lammps()\n", + "L = PyLammps(ptr=lmp)" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "prepareLammps(name)" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Before Evaluation\n", + "(8.877, 11.103, 14.169)\n", + "(0.0, 0.0, 0.0)\n", + "(8.487983166e-314, 8.487983166e-314, 8.487983166e-314)\n" + ] + } + ], + "source": [ + "print \"Before Evaluation\"\n", + "print L.atoms[1012].position\n", + "print L.atoms[1012].velocity\n", + "print L.atoms[1012].force" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "-4179.44402414\n" + ] + } + ], + "source": [ + "calculateEnergy(1.0, 10)\n", + "L.run(1000)\n", + "print L.eval(\"pe\")\n" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "1289\n" + ] + } + ], + "source": [ + "print L.atoms.natoms\n", + "#for i in range(0, L.atoms.natoms):\n", + " #print L.atoms[i].force" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "After Evaluation\n", + "(8.877, 11.103, 14.169)\n", + "(0.0, 0.0, 0.0)\n", + "(-7.6358182133318175, -7.891001958914227, 45.069846815993344)\n" + ] + } + ], + "source": [ + "print \"After Evaluation\"\n", + "print L.atoms[1012].position\n", + "print L.atoms[1012].velocity\n", + "print L.atoms[1012].force" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "LAMMPS output is captured by PyLammps wrapper\n" + ] + } + ], + "source": [ + "del L\n", + "del lmp\n", + "\n", + "lmp = lammps()\n", + "L = PyLammps(ptr=lmp)" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "prepareLammps(name)" + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Before Simulation\n", + "(8.877, 11.103, 14.169)\n", + "(0.0, 0.0, 0.0)\n", + "(0.0, 0.0, 0.0)\n" + ] + } + ], + "source": [ + "print \"Before Simulation\"\n", + "print L.atoms[1012].position\n", + "print L.atoms[1012].velocity\n", + "print L.atoms[1012].force" + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "runNvt(1.0, 300, 100, 10, True)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "# shake_command = \"fix 2 hbonds shake 0.0001 10 0 b 4 6 8 10 12 14 18 a 31\"\n", + "# L.command(shake_command)\n" + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "text/plain": [ + "[u'PPPM initialization ...',\n", + " u'WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)',\n", + " u'WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)',\n", + " u' G vector (1/distance) = 0.243816',\n", + " u' grid = 15 15 12',\n", + " u' stencil order = 5',\n", + " u' estimated absolute RMS force accuracy = 0.0251739',\n", + " u' estimated relative force accuracy = 7.58106e-05',\n", + " u' using double precision FFTs',\n", + " u' 3d grid and FFT values/proc = 6800 2700',\n", + " u'Neighbor list info ...',\n", + " u' 1 neighbor list requests',\n", + " u' update every 1 steps, delay 10 steps, check yes',\n", + " u' max neighbors/atom: 2000, page size: 100000',\n", + " u' master list distance cutoff = 12',\n", + " u' ghost atom cutoff = 12',\n", + " u' binsize = 6, bins = 7 6 6',\n", + " u'Setting up Verlet run ...',\n", + " u' Unit style : real',\n", + " u' Current step : 0',\n", + " u' Time step : 1',\n", + " u'Memory usage per processor = 19.8786 Mbytes',\n", + " u'Step Temp PotEng TotEng ',\n", + " u' 0 0 -4179.4486 -4179.4486 ',\n", + " u' 10 144.04034 -4719.4291 -4179.5844 ',\n", + " u' 20 277.46019 -5205.5623 -4165.677 ',\n", + " u' 30 318.82877 -5344.9672 -4150.0378 ',\n", + " u' 40 299.26578 -5262.1432 -4140.5334 ',\n", + " u' 50 282.67358 -5193.8539 -4134.4296 ',\n", + " u' 60 281.08847 -5181.8761 -4128.3925 ',\n", + " u' 70 290.65138 -5211.586 -4122.2619 ',\n", + " u' 80 298.87635 -5236.4983 -4116.348 ',\n", + " u' 90 297.86912 -5226.2928 -4109.9175 ',\n", + " u' 100 302.43081 -5238.005 -4104.5331 ',\n", + " u' 110 317.75694 -5290.1682 -4099.2559 ',\n", + " u' 120 313.02883 -5268.8831 -4095.6912 ',\n", + " u' 130 296.83795 -5204.5817 -4092.0711 ',\n", + " u' 140 313.75478 -5266.4548 -4090.5421 ',\n", + " u' 150 322.05824 -5295.3643 -4088.3312 ',\n", + " u' 160 323.17313 -5299.7748 -4088.5633 ',\n", + " u' 170 317.07656 -5278.2833 -4089.921 ',\n", + " u' 180 320.49039 -5294.5648 -4093.4079 ',\n", + " u' 190 316.16636 -5283.0967 -4098.1457 ',\n", + " u' 200 306.23636 -5251.6167 -4103.8821 ',\n", + " u'Loop time of 1.55971 on 1 procs for 200 steps with 1289 atoms',\n", + " u'',\n", + " u'Performance: 11.079 ns/day, 2.166 hours/ns, 128.229 timesteps/s',\n", + " u'98.5% CPU use with 1 MPI tasks x no OpenMP threads',\n", + " u'',\n", + " u'MPI task timing breakdown:',\n", + " u'Section | min time | avg time | max time |%varavg| %total',\n", + " u'---------------------------------------------------------------',\n", + " u'Pair | 1.0672 | 1.0672 | 1.0672 | 0.0 | 68.42',\n", + " u'Bond | 0.093294 | 0.093294 | 0.093294 | 0.0 | 5.98',\n", + " u'Kspace | 0.25184 | 0.25184 | 0.25184 | 0.0 | 16.15',\n", + " u'Neigh | 0.12876 | 0.12876 | 0.12876 | 0.0 | 8.26',\n", + " u'Comm | 0.0058558 | 0.0058558 | 0.0058558 | 0.0 | 0.38',\n", + " u'Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.02',\n", + " u'Modify | 0.011181 | 0.011181 | 0.011181 | 0.0 | 0.72',\n", + " u'Other | | 0.001282 | | | 0.08',\n", + " u'',\n", + " u'Nlocal: 1289 ave 1289 max 1289 min',\n", + " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n", + " u'Nghost: 3661 ave 3661 max 3661 min',\n", + " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n", + " u'Neighs: 271246 ave 271246 max 271246 min',\n", + " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n", + " u'',\n", + " u'Total # of neighbors = 271246',\n", + " u'Ave neighs/atom = 210.431',\n", + " u'Ave special neighs/atom = 9.0706',\n", + " u'Neighbor list builds = 19',\n", + " u'Dangerous builds = 18']" + ] + }, + "execution_count": 26, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "L.run(200)" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "After Simulation\n", + "(9.19494075859492, 11.451470715040097, 15.346603769920547)\n", + "(-0.00397251412118858, -0.0015766077350572762, -0.010748494668691991)\n", + "(0.9883842516969316, -14.583172882856926, 8.907208281244325)\n" + ] + } + ], + "source": [ + "print \"After Simulation\"\n", + "print L.atoms[1012].position\n", + "print L.atoms[1012].velocity\n", + "print L.atoms[1012].force" + ] + }, + { + "cell_type": "code", + "execution_count": 28, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "(7.788610126744418, 10.530872852534074, 14.642204100255647)\n", + "(-0.007559879676876478, -0.001795016071579182, 0.0026680477474389707)\n", + "(-2.1826713735872714, 14.545634070314566, 3.0004310601325535)\n" + ] + } + ], + "source": [ + "#" + ] + }, + { + "cell_type": "code", + "execution_count": 29, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "# mdmol.draw3d() 17" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": 30, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "After Simulation\n", + "(7.457580848092356, 10.69993265047156, 14.956169430314278)\n", + "(0.005556983376549892, 0.0018551796995334708, -3.141111672232247e-05)\n", + "(2.191356380785142, -6.627433362346804, -1.5312295043057897)\n", + "After Simulation\n", + "(7.721168668859181, 10.97800544000138, 14.947162795601557)\n", + "(0.0006144565146105085, -4.639190940648405e-05, -0.0008430402012587128)\n", + "(2.8094228602161753, 1.7414929341973215, -7.386455313419221)\n", + "After Simulation\n", + "(7.869852491935284, 10.936239989486067, 14.811540042196986)\n", + "(0.00012977984968271205, -0.000522515180828844, 0.0009188572408656176)\n", + "(3.761312657263911, -1.0842196733355531, -1.9149606833162571)\n", + "After Simulation\n", + "(7.871100018519319, 10.926784103576775, 14.82326176218348)\n", + "(-0.0005161291641022777, 0.00010222442986587411, 9.83790687218567e-05)\n", + "(-0.15044681444352428, 0.09599551605240592, -1.8462554568758622)\n", + "After Simulation\n", + "(7.893233854832725, 10.901471274266948, 14.664484256308727)\n", + "(-0.00045665182134537233, -4.522541275381013e-07, -0.0007110559481191951)\n", + "(0.3873709465761824, 1.0496916335272921, 0.03753715335077095)\n", + "After Simulation\n", + "(7.659706383399197, 10.82609668462374, 14.66494383279896)\n", + "(-0.0017828966385971586, 0.0005372952747660677, -0.0008802644116878694)\n", + "(2.6263101900823207, 1.9773883452322316, -2.224350165914367)\n", + "After Simulation\n", + "(7.679960925183242, 11.032013608152445, 14.564412183505484)\n", + "(-0.001600907431942688, 0.002863988853203262, 0.0018766260093368353)\n", + "(-2.2620887884508534, 0.4981738184380572, -0.22103732803291248)\n", + "After Simulation\n", + "(7.3549016415348865, 11.364201543745892, 15.13884622112064)\n", + "(7.810602656848518e-05, -0.001970460449415148, 0.0007093108733259874)\n", + "(2.5375927303140293, -1.8568370203876319, -1.7643931655408385)\n", + "After Simulation\n", + "(7.806215118827603, 11.785558611000063, 15.257753446058581)\n", + "(0.0026160308297707357, 0.0024800515516804926, 0.0007616157708764161)\n", + "(-1.6087246109602935, -7.023016284829172, 2.0832534886135883)\n", + "After Simulation\n", + "(8.130492069706087, 11.865443319894693, 15.015360437176588)\n", + "(7.39536947966148e-05, 0.0008666063289726587, 0.00024432159070209274)\n", + "(1.3482367096400893, 1.741609010822404, 1.3943925475825099)\n" + ] + } + ], + "source": [ + "for j in range(0, 10):\n", + " L.run(200)\n", + " print \"After Simulation\"\n", + " print L.atoms[1012].position\n", + " print L.atoms[1012].velocity\n", + " print L.atoms[1012].force\n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": 31, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "text/plain": [ + "[u'PPPM initialization ...',\n", + " u'WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)',\n", + " u' G vector (1/distance) = 0.243816',\n", + " u' grid = 15 15 12',\n", + " u' stencil order = 5',\n", + " u' estimated absolute RMS force accuracy = 0.0251739',\n", + " u' estimated relative force accuracy = 7.58106e-05',\n", + " u' using double precision FFTs',\n", + " u' 3d grid and FFT values/proc = 6800 2700',\n", + " u'Setting up Verlet run ...',\n", + " u' Unit style : real',\n", + " u' Current step : 2400',\n", + " u' Time step : 1',\n", + " u'Memory usage per processor = 19.8786 Mbytes',\n", + " u'Step Temp PotEng TotEng ',\n", + " u' 2400 348.907 -6404.9213 -5097.2626 ',\n", + " u' 2410 391.39516 -6552.3865 -5085.4876 ',\n", + " u'Loop time of 0.081291 on 1 procs for 10 steps with 1289 atoms',\n", + " u'',\n", + " u'Performance: 10.628 ns/day, 2.258 hours/ns, 123.015 timesteps/s',\n", + " u'99.2% CPU use with 1 MPI tasks x no OpenMP threads',\n", + " u'',\n", + " u'MPI task timing breakdown:',\n", + " u'Section | min time | avg time | max time |%varavg| %total',\n", + " u'---------------------------------------------------------------',\n", + " u'Pair | 0.056479 | 0.056479 | 0.056479 | 0.0 | 69.48',\n", + " u'Bond | 0.004709 | 0.004709 | 0.004709 | 0.0 | 5.79',\n", + " u'Kspace | 0.012438 | 0.012438 | 0.012438 | 0.0 | 15.30',\n", + " u'Neigh | 0.0067708 | 0.0067708 | 0.0067708 | 0.0 | 8.33',\n", + " u'Comm | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.32',\n", + " u'Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02',\n", + " u'Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.68',\n", + " u'Other | | 6.437e-05 | | | 0.08',\n", + " u'',\n", + " u'Nlocal: 1289 ave 1289 max 1289 min',\n", + " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n", + " u'Nghost: 3480 ave 3480 max 3480 min',\n", + " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n", + " u'Neighs: 278083 ave 278083 max 278083 min',\n", + " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n", + " u'',\n", + " u'Total # of neighbors = 278083',\n", + " u'Ave neighs/atom = 215.735',\n", + " u'Ave special neighs/atom = 9.0706',\n", + " u'Neighbor list builds = 1',\n", + " u'Dangerous builds = 1']" + ] + }, + "execution_count": 31, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "L.run(10)" + ] + }, + { + "cell_type": "code", + "execution_count": 34, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "After Simulation\n", + "(8.6383729709806, 11.997737928448526, 14.997921995573893)\n", + "(0.0016438358961545381, -0.00013722269212715254, -0.00384629634136644)\n", + "(-0.19733122030875017, -0.9099831571712238, -6.018102449696341)\n", + "After Simulation\n", + "(8.640014771306522, 11.997588762270365, 14.993995738422633)\n", + "(0.0016416456888421202, -0.00016147075696782386, -0.004001437557920804)\n", + "(-0.05470652367141737, -0.9368591754884609, -5.645418413058776)\n", + "After Simulation\n", + "(8.64165627814647, 11.99741498538168, 14.989919081975053)\n", + "(0.001643390994006622, -0.00018684691407759506, -0.0041452705933842215)\n", + "(0.09952048904172772, -0.9945506178215493, -5.135279988380687)\n", + "After Simulation\n", + "(8.643301550038975, 11.997215068812354, 14.985705205447646)\n", + "(0.0016493852658386338, -0.00021456246321972919, -0.004274999485737021)\n", + "(0.2708260405446806, -1.1144506707521866, -4.561343737586456)\n", + "After Simulation\n", + "(8.644955033827605, 11.996985862387092, 14.981369121494316)\n", + "(0.001659805378445211, -0.00024627583565876133, -0.004389828051340082)\n", + "(0.4416686062160706, -1.2992950100777236, -3.999847162370122)\n", + "After Simulation\n", + "(8.64662114803947, 11.996722519033783, 14.976925583082883)\n", + "(0.0016742495006905245, -0.0002835906369035152, -0.0044909441351611)\n", + "(0.5814064375444261, -1.5416393399061943, -3.5162487557792907)\n", + "After Simulation\n", + "(8.648303535865345, 11.996418680598975, 14.972387225079375)\n", + "(0.0016914588018409086, -0.0003276851399623038, -0.004581120600456917)\n", + "(0.6514586178357004, -1.8156438172765563, -3.1559802555412797)\n", + "After Simulation\n", + "(8.650004085703955, 11.996067144867492, 14.9677632875496)\n", + "(0.0017093987184150494, -0.00037879128721198197, -0.004663738741239192)\n", + "(0.6311978910355092, -2.0744545589921968, -2.9197123112652044)\n", + "After Simulation\n", + "(8.65172234717582, 11.995661094950243, 14.963059709745544)\n", + "(0.001725759430458458, -0.00043587140034833305, -0.004741731180925574)\n", + "(0.5261220691231155, -2.268846323028453, -2.787980143497931)\n", + "After Simulation\n", + "(8.653455597897041, 11.995195403750875, 14.958279843508416)\n", + "(0.0017387273603635372, -0.0004966958803578447, -0.004817288968990866)\n", + "(0.3726166085354524, -2.3580837575961864, -2.734028597557687)\n" + ] + } + ], + "source": [ + "for j in range(0, 10):\n", + " L.run(1)\n", + " print \"After Simulation\"\n", + " print L.atoms[1012].position\n", + " print L.atoms[1012].velocity\n", + " print L.atoms[1012].force" + ] + }, + { + "cell_type": "code", + "execution_count": 39, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "1289\n", + "1289\n" + ] + } + ], + "source": [ + "print L.atoms.natoms\n", + "i = 0\n", + "for atom in mdmol.velocities:\n", + " i+=1\n", + "print i\n", + "\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.13" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb new file mode 100644 index 0000000..fcfce77 --- /dev/null +++ b/moldesign-examples/Untitled1.ipynb @@ -0,0 +1,60 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import moldesign as mdt\n", + "import parmed as med\n", + "mol = mdt.from_pdb('1yu8')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mdmol = mdt.assign_forcefield(mol)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "mol." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.13" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/moldesign-examples/Untitled2.ipynb b/moldesign-examples/Untitled2.ipynb new file mode 100644 index 0000000..e0594cf --- /dev/null +++ b/moldesign-examples/Untitled2.ipynb @@ -0,0 +1,118 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "OpenMM could not be imported; using remote docker container\n", + "PDBFixer could not be imported; using remote docker container\n", + "PySCF not installed; using remote docker container\n", + "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n" + ] + } + ], + "source": [ + "import moldesign as mdt\n", + "import parmed as med" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "mol = mdt.from_pdb('1yu8')" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "text/plain": [ + "'1yu8'" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "mol.name" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n" + ] + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "7dbf54236dc340c68dbf6dd0dd39409b" + } + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "mdmol = mdt.assign_forcefield(mol)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.13" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/moldesign-examples/Untitled3.ipynb b/moldesign-examples/Untitled3.ipynb new file mode 100644 index 0000000..1a4fdd7 --- /dev/null +++ b/moldesign-examples/Untitled3.ipynb @@ -0,0 +1,225 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 140, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "import moldesign as mdt\n", + "import parmed as med\n" + ] + }, + { + "cell_type": "code", + "execution_count": 141, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "mol = mdt.from_pdb('1YU8')" + ] + }, + { + "cell_type": "code", + "execution_count": 142, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mol_med = med.download_PDB(mol.name)" + ] + }, + { + "cell_type": "code", + "execution_count": 149, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "086d4de421f94a88a5eb3d16480c4602" + } + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "ename": "RuntimeError", + "evalue": "Electron number 4073 and spin 0 are not consistent\nNote spin = 2S = Nalpha-Nbeta, not the definition 2S+1", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mRuntimeError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_energy_model\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmodels\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mRHF\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mbasis\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m'sto-3g'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 2\u001b[0;31m \u001b[0mproperties\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalculate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m", + "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/molecule.pyc\u001b[0m in \u001b[0;36mcalculate\u001b[0;34m(self, requests, wait, use_cache)\u001b[0m\n\u001b[1;32m 772\u001b[0m \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mproperties\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 773\u001b[0m \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 774\u001b[0;31m \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0menergy_model\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalculate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mto_calculate\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 775\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 776\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mwait\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/compute/runsremotely.pyc\u001b[0m in \u001b[0;36mwrapper\u001b[0;34m(*args, **kwargs)\u001b[0m\n\u001b[1;32m 104\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mwait\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 105\u001b[0m \u001b[0mjob\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mwait\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 106\u001b[0;31m \u001b[0;32mreturn\u001b[0m \u001b[0mjob\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mresult\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 107\u001b[0m \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 108\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0mjob\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m/usr/local/lib/python2.7/site-packages/pyccc/python.pyc\u001b[0m in \u001b[0;36mresult\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 126\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 127\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mwhen_finished\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 128\u001b[0;31m \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfunction_result\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 129\u001b[0m \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 130\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_callback_result\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m/usr/local/lib/python2.7/site-packages/pyccc/python.pyc\u001b[0m in \u001b[0;36mfunction_result\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 136\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_finish_job\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 137\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_function_result\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 138\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mreraise_remote_exception\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mforce\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mTrue\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;31m# there's no result to return\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 139\u001b[0m \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 140\u001b[0m \u001b[0mreturnval\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_output\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'_function_return.pkl'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32mrun_job.py\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n", + "\u001b[0;32m/workingdir/source.py\u001b[0m in \u001b[0;36mrun\u001b[0;34m()\u001b[0m\n", + "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/compute/runsremotely.py\u001b[0m in \u001b[0;36mwrapper\u001b[0;34m()\u001b[0m\n", + "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/models/pyscf.py\u001b[0m in \u001b[0;36mcalculate\u001b[0;34m()\u001b[0m\n", + "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/models/pyscf.py\u001b[0m in \u001b[0;36mprep\u001b[0;34m()\u001b[0m\n", + "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/models/pyscf.py\u001b[0m in \u001b[0;36m_build_mol\u001b[0;34m()\u001b[0m\n", + "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/interfaces/pyscf_interface.py\u001b[0m in \u001b[0;36mmol_to_pyscf\u001b[0;34m()\u001b[0m\n", + "\u001b[0;32m/opt/pyscf/gto/mole.py\u001b[0m in \u001b[0;36mbuild\u001b[0;34m()\u001b[0m\n", + "\u001b[0;32m/opt/pyscf/gto/mole.py\u001b[0m in \u001b[0;36mbuild_\u001b[0;34m()\u001b[0m\n", + "\u001b[0;31mRuntimeError\u001b[0m: Electron number 4073 and spin 0 are not consistent\nNote spin = 2S = Nalpha-Nbeta, not the definition 2S+1" + ] + } + ], + "source": [ + "mol.set_energy_model(mdt.models.RHF, basis='sto-3g')\n", + "properties = mol.calculate()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "mol.draw_orbitals()" + ] + }, + { + "cell_type": "code", + "execution_count": 147, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "lammps_data = open('/Users/t_leeday/Documents/data.test', 'w');\n", + "\n", + "# print description\n", + "lammps_data.write(\"LAMMPS Description\\r\\n\\r\\n\")\n", + "lammps_data.write(\"{0} atoms\\r\\n\" .format(len(mol.atoms)))\n", + "lammps_data.write(\"{0} bonds\\r\\n\" .format(len(mol_med.bonds())))\n", + "# TODO: ANGLES Need parmed structure \n", + "# TODO: DIHEDRALS Need parmed structure \n", + "# TODO: IMPROPERS Need parmed structure \n", + "lammps_data.write(\"\\r\\n\\r\\n\")\n", + "\n", + "# TODO: ATOM TYPES Need parmed structure \n", + "# TODO: BOND TYPES Need parmed structure \n", + "# TODO: ANGLES TYPES Need parmed structure \n", + "# TODO: DIHEDRALS TYPES Need parmed structure \n", + "# TODO: IMPROPERS TYPES Need parmed structure \n", + "lammps_data.write(\"\\r\\n\\r\\n\")\n", + "\n", + "# TODO: box size\n", + "\n", + "# print masses\n", + "lammps_data.write(\"Masses\\r\\n\\r\\n\")\n", + "for atom in mol.atoms:\n", + " lammps_data.write(\"{0} {1}\\r\\n\" .format(atom.index+1, atom.mass.m))\n", + "lammps_data.write(\"\\r\\n\\r\\n\")\n", + "\n", + "# TODO: Coeffs\n", + "\n", + "# print atoms\n", + "lammps_data.write(\"Atoms\\r\\n\\r\\n\")\n", + "for atom in mol.atoms:\n", + " lammps_data.write(\"{0} {1} {2} {3} {4} {5} {6}\\r\\n\" .format(atom.index+1,atom.residue.index, atom.atomic_number,\n", + " atom.formal_charge, atom.x, atom.y, atom.z))\n", + "lammps_data.write(\"\\r\\n\\r\\n\")\n", + "\n", + "# print velocities\n", + "lammps_data.write(\"Velocities\\r\\n\\r\\n\")\n", + "for atom in mol.atoms:\n", + " lammps_data.write(\"{0} {1} {2} {3}\\n\\r\" .format(atom.index+1, atom.vx, atom.vy, atom.vz))\n", + "lammps_data.write(\"\\r\\n\\r\\n\")\n", + "\n", + "# print bonds\n", + "lammps_data.write(\"Bonds\\r\\n\\r\\n\")\n", + "for idx, bond in enumerate(mol.bonds):\n", + " lammps_data.write(\"{0} {1} {2} {3}\\r\\n\" .format(idx, bond.order, bond.a1, bond.a2))\n", + "lammps_data.write(\"\\r\\n\\r\\n\")\n", + "\n", + "# TODO: ANGLES, DIHEDRALS, IMPROPERS\n", + "\n", + "lammps_data.close()" + ] + }, + { + "cell_type": "code", + "execution_count": 60, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "text/plain": [ + "600" + ] + }, + "execution_count": 60, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [] + }, + { + "cell_type": "code", + "execution_count": 61, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "text/plain": [ + "0" + ] + }, + "execution_count": 61, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.13" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/moldesign-examples/Untitled4.ipynb b/moldesign-examples/Untitled4.ipynb new file mode 100644 index 0000000..372736f --- /dev/null +++ b/moldesign-examples/Untitled4.ipynb @@ -0,0 +1,105 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 6, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "import moldesign as mdt\n", + "import parmed as med\n", + "from moldesign import units as u\n", + "\n", + "%matplotlib inline\n", + "import numpy as np\n", + "from matplotlib.pylab import *\n", + "try: import seaborn\n", + "except ImportError: pass" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "1b2082aae3ae4b17a86def1ad1879260" + } + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Connecting to docker host at unix://var/run/docker.sock... done\n", + "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n", + "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n" + ] + } + ], + "source": [ + "mdt.configure()\n", + "mol = mdt.from_pdb('1yu8')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "9ad56b0f90f34bf1bd142615ab6dde75" + } + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "mol.draw()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.13" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/moldesign-examples/Untitled5.ipynb b/moldesign-examples/Untitled5.ipynb new file mode 100644 index 0000000..3f8fa99 --- /dev/null +++ b/moldesign-examples/Untitled5.ipynb @@ -0,0 +1,175 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "OpenMM could not be imported; using remote docker container\n", + "PDBFixer could not be imported; using remote docker container\n", + "PySCF not installed; using remote docker container\n", + "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n" + ] + } + ], + "source": [ + "import moldesign as mdt\n", + "import moldesign.units as u\n", + "import parmed as med" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "from moldesign import units as u\n", + "\n", + "%matplotlib inline\n", + "import numpy as np\n", + "from matplotlib.pylab import *\n", + "try: import seaborn\n", + "except ImportError: pass" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "molecule = mdt.from_pdb('1yu8')" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "text/markdown": [ + "### Molecule: \"1yu8\" (600 atoms)\n", + "\n", + "HIGH-RESOLUTION CRYSTAL STRUCTURES OF VILLIN HEADPIECE AND MUTANTS WITH REDUCED F-ACTIN BINDING ACTIVITY.\n", + "\n", + "**Mass**: 8150.00 amu\n", + "\n", + "**Formula**: C325N85O189S1\n", + "\n", + "**Charge**: 0.0 elementary_charge\n", + "\n", + "### Residues\n", + "\n", + "| chain | protein | dna | rna | unknown | water | solvent |\n", + "|-|-|-|-|-|-|-|-|\n", + "| 
X
| 64 | | | | 92 | ||\n", + "\n", + "### Biopolymer chains\n", + "\n", + "**X**: `LETFPLDVLVNTAAEDLPRGVDPSAKENHLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF`" + ], + "text/plain": [ + "<1yu8 (Molecule), 600 atoms>" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "molecule" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n" + ] + }, + { + "data": { + "application/vnd.jupyter.widget-view+json": { + "model_id": "3dea452b016d456595bb50b457bc398e" + } + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "ename": "ValueError", + "evalue": "Unknown format code 'x' for object of type 'float'", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mmolecule\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m", + "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/atomcollections.pyc\u001b[0m in \u001b[0;36mdraw\u001b[0;34m(self, width, height, show_2dhydrogens, display)\u001b[0m\n\u001b[1;32m 277\u001b[0m \u001b[0mviews\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mipy\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mHBox\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mviz2d\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mviz3d\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 278\u001b[0m \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 279\u001b[0;31m \u001b[0mviews\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw3d\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mdisplay\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mFalse\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 280\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 281\u001b[0m \u001b[0matom_inspector\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0muibase\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcomponents\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mAtomInspector\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/atomcollections.pyc\u001b[0m in \u001b[0;36mdraw3d\u001b[0;34m(self, highlight_atoms, **kwargs)\u001b[0m\n\u001b[1;32m 302\u001b[0m \"\"\"\n\u001b[1;32m 303\u001b[0m \u001b[0;32mfrom\u001b[0m \u001b[0mmoldesign\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mviewer\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 304\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mviz3d\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mviewer\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mGeometryViewer\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 305\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mhighlight_atoms\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 306\u001b[0m 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\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mautostyle\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 73\u001b[0m \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 74\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_style\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mstyle\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/viewer3d.pyc\u001b[0m in \u001b[0;36mautostyle\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 105\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcolor_by\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'chain'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcartoon_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 106\u001b[0m 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75\u001b[0m \u001b[0mcats\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcategories\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mkeys\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 76\u001b[0m \u001b[0;31m# If there are >256 categories, this is a many-to-one mapping\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 77\u001b[0;31m \u001b[0mcolornames\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcolormap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcats\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmplmap\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mmplmap\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 78\u001b[0m \u001b[0mcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m{\u001b[0m\u001b[0mc\u001b[0m\u001b[0;34m:\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mc\u001b[0m \u001b[0;32min\u001b[0m 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156\u001b[0m \u001b[0mrgb\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcmap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mr\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 157\u001b[0;31m \u001b[0mhexcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0mwebcolors\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrgb_to_hex\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0marray\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mr\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;36m3\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m*\u001b[0m \u001b[0;36m256\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mr\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mrgb\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 158\u001b[0m \u001b[0;32mreturn\u001b[0m \u001b[0mhexcolors\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n", + "\u001b[0;32m/usr/local/lib/python2.7/site-packages/webcolors.pyc\u001b[0m in \u001b[0;36mrgb_to_hex\u001b[0;34m(rgb_triplet)\u001b[0m\n\u001b[1;32m 511\u001b[0m return u'#{:02x}{:02x}{:02x}'.format(\n\u001b[1;32m 512\u001b[0m *normalize_integer_triplet(\n\u001b[0;32m--> 513\u001b[0;31m \u001b[0mrgb_triplet\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 514\u001b[0m )\n\u001b[1;32m 515\u001b[0m )\n", + "\u001b[0;31mValueError\u001b[0m: Unknown format code 'x' for object of type 'float'" + ] + } + ], + "source": [ + "molecule.draw()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.13" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/moldesign-examples/Untitled6.ipynb b/moldesign-examples/Untitled6.ipynb new file mode 100644 index 0000000..39cdb52 --- /dev/null +++ b/moldesign-examples/Untitled6.ipynb @@ -0,0 +1,148 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "OpenMM could not be imported; using remote docker container\n", + "PDBFixer could not be imported; using remote docker container\n", + "PySCF not installed; using remote docker container\n", + "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n" + ] + } + ], + "source": [ + "import moldesign as mdt\n", + "import moldesign.units as u\n", + "import parmed as med" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "import numpy as np\n", + "from matplotlib.pylab import *\n", + "try: import seaborn\n", + "except ImportError: pass" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "data": { + "text/markdown": [ + "### Molecule: \"1yu8\" (600 atoms)\n", + "\n", + "HIGH-RESOLUTION CRYSTAL STRUCTURES OF VILLIN HEADPIECE AND MUTANTS WITH REDUCED F-ACTIN BINDING ACTIVITY.\n", + "\n", + "**Mass**: 8150.00 amu\n", + "\n", + "**Formula**: C325N85O189S1\n", + "\n", + "**Charge**: 0.0 elementary_charge\n", + "\n", + "### Residues\n", + "\n", + "| chain | protein | dna | rna | unknown | water | solvent |\n", + "|-|-|-|-|-|-|-|-|\n", + "| 
X
| 64 | | | | 92 | ||\n", + "\n", + "### Biopolymer chains\n", + "\n", + "**X**: `LETFPLDVLVNTAAEDLPRGVDPSAKENHLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF`" + ], + "text/plain": [ + "<1yu8 (Molecule), 600 atoms>" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "mol = mdt.from_pdb('1yu8')\n", + "mol" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": { + "collapsed": false + }, + "outputs": [ + { + "ename": "ValueError", + "evalue": "Unknown format code 'x' for object of type 'float'", + "output_type": "error", + "traceback": [ + "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", + "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", + "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m 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"\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/viewer3d.pyc\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, mol, style, display, **kwargs)\u001b[0m\n\u001b[1;32m 70\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_frame_positions\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mappend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_positions\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 71\u001b[0m \u001b[0;32mif\u001b[0m \u001b[0mstyle\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 72\u001b[0;31m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mautostyle\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 73\u001b[0m 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\u001b[0mcategories\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mkeys\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 76\u001b[0m \u001b[0;31m# If there are >256 categories, this is a many-to-one mapping\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 77\u001b[0;31m \u001b[0mcolornames\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcolormap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcats\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmplmap\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mmplmap\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 78\u001b[0m \u001b[0mcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m{\u001b[0m\u001b[0mc\u001b[0m\u001b[0;34m:\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mc\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mcolornames\u001b[0m\u001b[0;34m}\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m 79\u001b[0m \u001b[0;32mfor\u001b[0m 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\u001b[0;36mrgb_to_hex\u001b[0;34m(rgb_triplet)\u001b[0m\n\u001b[1;32m 511\u001b[0m return u'#{:02x}{:02x}{:02x}'.format(\n\u001b[1;32m 512\u001b[0m *normalize_integer_triplet(\n\u001b[0;32m--> 513\u001b[0;31m \u001b[0mrgb_triplet\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m 514\u001b[0m )\n\u001b[1;32m 515\u001b[0m )\n", + "\u001b[0;31mValueError\u001b[0m: Unknown format code 'x' for object of type 'float'" + ] + } + ], + "source": [ + "\n", + "mol.draw()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": true + }, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.13" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/moldesign-examples/data/1bna.pdb b/moldesign-examples/data/1bna.pdb new file mode 100644 index 0000000..fec1469 --- /dev/null +++ b/moldesign-examples/data/1bna.pdb @@ -0,0 +1,961 @@ +HEADER DNA 26-JAN-81 1BNA +TITLE STRUCTURE OF A B-DNA DODECAMER. CONFORMATION AND DYNAMICS +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)- +COMPND 3 3'); +COMPND 4 CHAIN: A, B; +COMPND 5 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 SYNTHETIC: YES +KEYWDS B-DNA, DOUBLE HELIX +EXPDTA X-RAY DIFFRACTION +AUTHOR H.R.DREW,R.M.WING,T.TAKANO,C.BROKA,S.TANAKA,K.ITAKURA, +AUTHOR 2 R.E.DICKERSON +REVDAT 3 24-FEB-09 1BNA 1 VERSN +REVDAT 2 01-APR-03 1BNA 1 JRNL +REVDAT 1 21-MAY-81 1BNA 0 +JRNL AUTH H.R.DREW,R.M.WING,T.TAKANO,C.BROKA,S.TANAKA, +JRNL AUTH 2 K.ITAKURA,R.E.DICKERSON +JRNL TITL STRUCTURE OF A B-DNA DODECAMER: CONFORMATION AND +JRNL TITL 2 DYNAMICS. +JRNL REF PROC.NATL.ACAD.SCI.USA V. 78 2179 1981 +JRNL REFN ISSN 0027-8424 +JRNL PMID 6941276 +JRNL DOI 10.1073/PNAS.78.4.2179 +REMARK 1 +REMARK 1 REFERENCE 1 +REMARK 1 AUTH R.E.DICKERSON,H.R.DREW +REMARK 1 TITL KINEMATIC MODEL FOR B-DNA +REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 78 7318 1981 +REMARK 1 REFN ISSN 0027-8424 +REMARK 1 REFERENCE 2 +REMARK 1 AUTH R.E.DICKERSON,H.R.DREW +REMARK 1 TITL STRUCTURE OF A B-DNA DODECAMER. II. INFLUENCE OF +REMARK 1 TITL 2 BASE SEQUENCE ON HELIX STRUCTURE +REMARK 1 REF J.MOL.BIOL. V. 149 761 1981 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 3 +REMARK 1 AUTH H.R.DREW,R.E.DICKERSON +REMARK 1 TITL STRUCTURE OF A B-DNA DODECAMER. III. GEOMETRY OF +REMARK 1 TITL 2 HYDRATION +REMARK 1 REF J.MOL.BIOL. V. 151 535 1981 +REMARK 1 REFN ISSN 0022-2836 +REMARK 1 REFERENCE 4 +REMARK 1 AUTH R.WING,H.R.DREW,T.TAKANO,C.BROKA,S.TANAKA, +REMARK 1 AUTH 2 K.ITAKURA,R.E.DICKERSON +REMARK 1 TITL CRYSTAL STRUCTURE ANALYSIS OF A COMPLETE TURN OF +REMARK 1 TITL 2 B-DNA +REMARK 1 REF NATURE V. 287 755 1980 +REMARK 1 REFN ISSN 0028-0836 +REMARK 2 +REMARK 2 RESOLUTION. 1.90 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : JACK-LEVITT +REMARK 3 AUTHORS : JACK,LEVITT +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 8.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL +REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL +REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL +REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL +REMARK 3 NUMBER OF REFLECTIONS : 2725 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING SET) : 0.178 +REMARK 3 FREE R VALUE : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : NULL +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL +REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL +REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL +REMARK 3 BIN R VALUE (WORKING SET) : NULL +REMARK 3 BIN FREE R VALUE : NULL +REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL +REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 0 +REMARK 3 NUCLEIC ACID ATOMS : 486 +REMARK 3 HETEROGEN ATOMS : 0 +REMARK 3 SOLVENT ATOMS : 80 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : NULL +REMARK 3 B22 (A**2) : NULL +REMARK 3 B33 (A**2) : NULL +REMARK 3 B12 (A**2) : NULL +REMARK 3 B13 (A**2) : NULL +REMARK 3 B23 (A**2) : NULL +REMARK 3 +REMARK 3 ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM SIGMAA (A) : NULL +REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL +REMARK 3 +REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM C-V SIGMAA (A) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 BOND LENGTHS (A) : NULL +REMARK 3 BOND ANGLES (DEGREES) : NULL +REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL +REMARK 3 IMPROPER ANGLES (DEGREES) : NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL MODEL : NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA +REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 NCS MODEL : NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT +REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL +REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 PARAMETER FILE 1 : NULL +REMARK 3 TOPOLOGY FILE 1 : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 1BNA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : NULL +REMARK 200 TEMPERATURE (KELVIN) : NULL +REMARK 200 PH : NULL +REMARK 200 NUMBER OF CRYSTALS USED : NULL +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : N +REMARK 200 RADIATION SOURCE : NULL +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL +REMARK 200 WAVELENGTH OR RANGE (A) : NULL +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : DIFFRACTOMETER +REMARK 200 DETECTOR MANUFACTURER : NULL +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL +REMARK 200 DATA SCALING SOFTWARE : NULL +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 5534 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.900 +REMARK 200 RESOLUTION RANGE LOW (A) : 8.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : NULL +REMARK 200 DATA REDUNDANCY : NULL +REMARK 200 R MERGE (I) : NULL +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : NULL +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : NULL +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: NULL +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL +REMARK 200 SOFTWARE USED: NULL +REMARK 200 STARTING MODEL: NULL +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): NULL +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: VAPOR DIFFUSION, TEMPERATURE 290.00K +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X+1/2,-Y,Z+1/2 +REMARK 290 3555 -X,Y+1/2,-Z+1/2 +REMARK 290 4555 X+1/2,-Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 12.43500 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 33.10000 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 20.19500 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 33.10000 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 12.43500 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 20.19500 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT +REMARK 500 +REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. +REMARK 500 +REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE +REMARK 500 O HOH A 62 O HOH A 77 1.61 +REMARK 500 OP2 DA A 6 O HOH A 65 1.89 +REMARK 500 OP2 DG A 10 O HOH A 70 2.02 +REMARK 500 O HOH A 54 O HOH A 86 2.07 +REMARK 500 O HOH A 77 O HOH B 63 2.09 +REMARK 500 O HOH A 31 O HOH A 99 2.12 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION +REMARK 500 DC A 1 C5 DC A 1 C6 0.051 +REMARK 500 DG A 2 C5 DG A 2 N7 -0.040 +REMARK 500 DG A 2 N7 DG A 2 C8 0.036 +REMARK 500 DC A 3 C5 DC A 3 C6 0.052 +REMARK 500 DG A 4 C5 DG A 4 N7 -0.039 +REMARK 500 DG A 4 N7 DG A 4 C8 0.036 +REMARK 500 DA A 5 C5 DA A 5 N7 -0.039 +REMARK 500 DA A 6 C5 DA A 6 N7 -0.038 +REMARK 500 DT A 7 C5 DT A 7 C6 0.056 +REMARK 500 DT A 8 C5 DT A 8 C6 0.056 +REMARK 500 DC A 9 C5 DC A 9 C6 0.053 +REMARK 500 DG A 10 C5 DG A 10 N7 -0.039 +REMARK 500 DG A 10 N7 DG A 10 C8 0.036 +REMARK 500 DC A 11 C5 DC A 11 C6 0.051 +REMARK 500 DG A 12 C5 DG A 12 N7 -0.039 +REMARK 500 DC B 13 C5 DC B 13 C6 0.052 +REMARK 500 DG B 14 C5 DG B 14 N7 -0.042 +REMARK 500 DC B 15 C5 DC B 15 C6 0.049 +REMARK 500 DG B 16 C5 DG B 16 N7 -0.040 +REMARK 500 DG B 16 N7 DG B 16 C8 0.039 +REMARK 500 DA B 17 C5 DA B 17 N7 -0.039 +REMARK 500 DA B 18 C5 DA B 18 N7 -0.039 +REMARK 500 DT B 19 C5 DT B 19 C6 0.056 +REMARK 500 DT B 20 C5 DT B 20 C6 0.051 +REMARK 500 DC B 21 C5 DC B 21 C6 0.052 +REMARK 500 DG B 22 C5 DG B 22 N7 -0.036 +REMARK 500 DG B 22 N7 DG B 22 C8 0.037 +REMARK 500 DC B 23 C5 DC B 23 C6 0.051 +REMARK 500 DG B 24 C5 DG B 24 N7 -0.039 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 DC A 1 C4' - C3' - C2' ANGL. DEV. = -4.8 DEGREES +REMARK 500 DC A 1 C3' - C2' - C1' ANGL. DEV. = -6.0 DEGREES +REMARK 500 DC A 1 O4' - C1' - C2' ANGL. DEV. = -5.4 DEGREES +REMARK 500 DG A 2 O5' - C5' - C4' ANGL. DEV. = -6.8 DEGREES +REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = -5.0 DEGREES +REMARK 500 DC A 3 O4' - C1' - N1 ANGL. DEV. = -5.4 DEGREES +REMARK 500 DG A 4 C3' - C2' - C1' ANGL. DEV. = -5.2 DEGREES +REMARK 500 DA A 5 O4' - C1' - C2' ANGL. DEV. = -4.9 DEGREES +REMARK 500 DA A 5 O4' - C1' - N9 ANGL. DEV. = -4.4 DEGREES +REMARK 500 DA A 6 O4' - C1' - C2' ANGL. DEV. = -6.1 DEGREES +REMARK 500 DT A 7 O5' - C5' - C4' ANGL. DEV. = -6.1 DEGREES +REMARK 500 DT A 7 N1 - C2 - N3 ANGL. DEV. = 3.7 DEGREES +REMARK 500 DT A 7 C2 - N3 - C4 ANGL. DEV. = -4.4 DEGREES +REMARK 500 DT A 7 C5 - C6 - N1 ANGL. DEV. = -3.7 DEGREES +REMARK 500 DT A 8 O4' - C1' - C2' ANGL. DEV. = -5.4 DEGREES +REMARK 500 DT A 8 N1 - C2 - N3 ANGL. DEV. = 4.1 DEGREES +REMARK 500 DT A 8 C2 - N3 - C4 ANGL. DEV. = -4.9 DEGREES +REMARK 500 DT A 8 C5 - C6 - N1 ANGL. DEV. = -4.1 DEGREES +REMARK 500 DG A 10 C3' - C2' - C1' ANGL. DEV. = -7.1 DEGREES +REMARK 500 DG A 12 O4' - C1' - C2' ANGL. DEV. = -5.9 DEGREES +REMARK 500 DC B 13 O4' - C1' - N1 ANGL. DEV. = -4.6 DEGREES +REMARK 500 DG B 14 O5' - C5' - C4' ANGL. DEV. = -5.8 DEGREES +REMARK 500 DG B 14 O4' - C1' - C2' ANGL. DEV. = -5.2 DEGREES +REMARK 500 DG B 14 O4' - C1' - N9 ANGL. DEV. = -5.3 DEGREES +REMARK 500 DG B 16 O5' - C5' - C4' ANGL. DEV. = -5.0 DEGREES +REMARK 500 DA B 18 O4' - C1' - N9 ANGL. DEV. = -4.4 DEGREES +REMARK 500 DT B 19 N1 - C2 - N3 ANGL. DEV. = 3.9 DEGREES +REMARK 500 DT B 19 C2 - N3 - C4 ANGL. DEV. = -4.9 DEGREES +REMARK 500 DT B 19 C5 - C6 - N1 ANGL. DEV. = -4.7 DEGREES +REMARK 500 DT B 20 O4' - C1' - C2' ANGL. DEV. = -6.1 DEGREES +REMARK 500 DT B 20 O4' - C1' - N1 ANGL. DEV. = -5.2 DEGREES +REMARK 500 DT B 20 N1 - C2 - N3 ANGL. DEV. = 3.6 DEGREES +REMARK 500 DT B 20 C2 - N3 - C4 ANGL. DEV. = -4.4 DEGREES +REMARK 500 DT B 20 C5 - C6 - N1 ANGL. DEV. = -4.0 DEGREES +REMARK 500 DT B 20 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES +REMARK 500 DC B 21 O4' - C1' - N1 ANGL. DEV. = -7.1 DEGREES +REMARK 500 DG B 22 C3' - C2' - C1' ANGL. DEV. = -6.8 DEGREES +REMARK 500 DG B 22 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES +REMARK 500 DG B 24 O5' - C5' - C4' ANGL. DEV. = -5.5 DEGREES +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 525 +REMARK 525 SOLVENT +REMARK 525 +REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT +REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST +REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT +REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE +REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; +REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE +REMARK 525 NUMBER; I=INSERTION CODE): +REMARK 525 +REMARK 525 M RES CSSEQI +REMARK 525 HOH A 89 DISTANCE = 6.29 ANGSTROMS +REMARK 525 HOH B 94 DISTANCE = 5.58 ANGSTROMS +DBREF 1BNA A 1 12 PDB 1BNA 1BNA 1 12 +DBREF 1BNA B 13 24 PDB 1BNA 1BNA 13 24 +SEQRES 1 A 12 DC DG DC DG DA DA DT DT DC DG DC DG +SEQRES 1 B 12 DC DG DC DG DA DA DT DT DC DG DC DG +FORMUL 3 HOH *80(H2 O) +CRYST1 24.870 40.390 66.200 90.00 90.00 90.00 P 21 21 21 8 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.040209 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.024759 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.015106 0.00000 +ATOM 1 O5' DC A 1 18.935 34.195 25.617 1.00 64.35 O +ATOM 2 C5' DC A 1 19.130 33.921 24.219 1.00 44.69 C +ATOM 3 C4' DC A 1 19.961 32.668 24.100 1.00 31.28 C +ATOM 4 O4' DC A 1 19.360 31.583 24.852 1.00 37.45 O +ATOM 5 C3' DC A 1 20.172 32.122 22.694 1.00 46.72 C +ATOM 6 O3' DC A 1 21.350 31.325 22.681 1.00 48.89 O +ATOM 7 C2' DC A 1 18.948 31.223 22.647 1.00 30.88 C +ATOM 8 C1' DC A 1 19.231 30.482 23.944 1.00 36.58 C +ATOM 9 N1 DC A 1 18.070 29.661 24.380 1.00 40.51 N +ATOM 10 C2 DC A 1 18.224 28.454 25.015 1.00 16.62 C +ATOM 11 O2 DC A 1 19.360 28.014 25.214 1.00 27.75 O +ATOM 12 N3 DC A 1 17.143 27.761 25.377 1.00 20.55 N +ATOM 13 C4 DC A 1 15.917 28.226 25.120 1.00 34.72 C +ATOM 14 N4 DC A 1 14.828 27.477 25.444 1.00 40.31 N +ATOM 15 C5 DC A 1 15.719 29.442 24.471 1.00 30.78 C +ATOM 16 C6 DC A 1 16.843 30.171 24.101 1.00 25.90 C +ATOM 17 P DG A 2 22.409 31.286 21.483 1.00 58.85 P +ATOM 18 OP1 DG A 2 23.536 32.157 21.851 1.00 57.82 O +ATOM 19 OP2 DG A 2 21.822 31.459 20.139 1.00 78.33 O +ATOM 20 O5' DG A 2 22.840 29.751 21.498 1.00 40.36 O +ATOM 21 C5' DG A 2 23.543 29.175 22.594 1.00 47.19 C +ATOM 22 C4' DG A 2 23.494 27.709 22.279 1.00 47.81 C +ATOM 23 O4' DG A 2 22.193 27.252 22.674 1.00 38.76 O +ATOM 24 C3' DG A 2 23.693 27.325 20.807 1.00 28.58 C +ATOM 25 O3' DG A 2 24.723 26.320 20.653 1.00 40.44 O +ATOM 26 C2' DG A 2 22.273 26.885 20.416 1.00 21.14 C +ATOM 27 C1' DG A 2 21.721 26.304 21.716 1.00 33.95 C +ATOM 28 N9 DG A 2 20.237 26.470 21.780 1.00 34.00 N +ATOM 29 C8 DG A 2 19.526 27.584 21.429 1.00 36.47 C +ATOM 30 N7 DG A 2 18.207 27.455 21.636 1.00 32.37 N +ATOM 31 C5 DG A 2 18.083 26.212 22.142 1.00 15.06 C +ATOM 32 C6 DG A 2 16.904 25.525 22.545 1.00 11.88 C +ATOM 33 O6 DG A 2 15.739 25.916 22.518 1.00 21.30 O +ATOM 34 N1 DG A 2 17.197 24.279 23.037 1.00 15.44 N +ATOM 35 C2 DG A 2 18.434 23.717 23.155 1.00 9.63 C +ATOM 36 N2 DG A 2 18.508 22.456 23.668 1.00 16.69 N +ATOM 37 N3 DG A 2 19.537 24.360 22.770 1.00 30.98 N +ATOM 38 C4 DG A 2 19.290 25.594 22.274 1.00 18.56 C +ATOM 39 P DC A 3 25.064 25.621 19.252 1.00 44.67 P +ATOM 40 OP1 DC A 3 26.506 25.316 19.220 1.00 53.89 O +ATOM 41 OP2 DC A 3 24.559 26.412 18.115 1.00 57.79 O +ATOM 42 O5' DC A 3 24.260 24.246 19.327 1.00 35.42 O +ATOM 43 C5' DC A 3 24.584 23.285 20.335 1.00 45.75 C +ATOM 44 C4' DC A 3 23.523 22.233 20.245 1.00 43.02 C +ATOM 45 O4' DC A 3 22.256 22.844 20.453 1.00 36.85 O +ATOM 46 C3' DC A 3 23.424 21.557 18.903 1.00 40.14 C +ATOM 47 O3' DC A 3 24.121 20.309 18.928 1.00 49.62 O +ATOM 48 C2' DC A 3 21.930 21.406 18.661 1.00 53.79 C +ATOM 49 C1' DC A 3 21.278 21.966 19.909 1.00 22.18 C +ATOM 50 N1 DC A 3 20.196 22.889 19.521 1.00 25.44 N +ATOM 51 C2 DC A 3 18.909 22.584 19.816 1.00 19.81 C +ATOM 52 O2 DC A 3 18.685 21.512 20.382 1.00 29.92 O +ATOM 53 N3 DC A 3 17.935 23.447 19.502 1.00 21.59 N +ATOM 54 C4 DC A 3 18.217 24.603 18.897 1.00 14.01 C +ATOM 55 N4 DC A 3 17.221 25.499 18.629 1.00 26.88 N +ATOM 56 C5 DC A 3 19.526 24.945 18.571 1.00 27.59 C +ATOM 57 C6 DC A 3 20.537 24.048 18.899 1.00 27.05 C +ATOM 58 P DG A 4 24.249 19.412 17.617 1.00 44.54 P +ATOM 59 OP1 DG A 4 25.420 18.535 17.765 1.00 61.90 O +ATOM 60 OP2 DG A 4 24.208 20.296 16.440 1.00 37.36 O +ATOM 61 O5' DG A 4 22.931 18.537 17.670 1.00 32.01 O +ATOM 62 C5' DG A 4 22.714 17.625 18.753 1.00 37.89 C +ATOM 63 C4' DG A 4 21.393 16.960 18.505 1.00 53.00 C +ATOM 64 O4' DG A 4 20.353 17.952 18.496 1.00 38.79 O +ATOM 65 C3' DG A 4 21.264 16.229 17.176 1.00 56.72 C +ATOM 66 O3' DG A 4 20.284 15.214 17.238 1.00 64.12 O +ATOM 67 C2' DG A 4 20.793 17.368 16.288 1.00 40.81 C +ATOM 68 C1' DG A 4 19.716 17.901 17.218 1.00 30.52 C +ATOM 69 N9 DG A 4 19.305 19.281 16.869 1.00 28.53 N +ATOM 70 C8 DG A 4 20.017 20.263 16.232 1.00 27.82 C +ATOM 71 N7 DG A 4 19.313 21.394 16.077 1.00 28.01 N +ATOM 72 C5 DG A 4 18.121 21.100 16.635 1.00 23.22 C +ATOM 73 C6 DG A 4 16.952 21.904 16.749 1.00 29.21 C +ATOM 74 O6 DG A 4 16.769 23.057 16.368 1.00 38.58 O +ATOM 75 N1 DG A 4 15.933 21.214 17.352 1.00 27.94 N +ATOM 76 C2 DG A 4 15.972 19.930 17.816 1.00 23.44 C +ATOM 77 N2 DG A 4 14.831 19.416 18.353 1.00 42.64 N +ATOM 78 N3 DG A 4 17.068 19.179 17.717 1.00 21.56 N +ATOM 79 C4 DG A 4 18.084 19.825 17.121 1.00 23.44 C +ATOM 80 P DA A 5 20.356 13.969 16.245 1.00 57.01 P +ATOM 81 OP1 DA A 5 21.116 12.891 16.892 1.00 58.59 O +ATOM 82 OP2 DA A 5 20.837 14.423 14.910 1.00 51.96 O +ATOM 83 O5' DA A 5 18.810 13.581 16.161 1.00 47.12 O +ATOM 84 C5' DA A 5 18.015 13.569 17.362 1.00 47.67 C +ATOM 85 C4' DA A 5 16.672 14.088 16.957 1.00 64.79 C +ATOM 86 O4' DA A 5 16.842 15.447 16.561 1.00 47.60 O +ATOM 87 C3' DA A 5 16.019 13.393 15.764 1.00 51.50 C +ATOM 88 O3' DA A 5 14.762 12.796 16.120 1.00 52.18 O +ATOM 89 C2' DA A 5 15.952 14.498 14.696 1.00 45.00 C +ATOM 90 C1' DA A 5 15.851 15.732 15.569 1.00 26.88 C +ATOM 91 N9 DA A 5 16.391 16.916 14.867 1.00 16.69 N +ATOM 92 C8 DA A 5 17.658 17.103 14.382 1.00 28.14 C +ATOM 93 N7 DA A 5 17.863 18.346 13.913 1.00 34.85 N +ATOM 94 C5 DA A 5 16.673 18.953 14.098 1.00 22.49 C +ATOM 95 C6 DA A 5 16.230 20.279 13.819 1.00 18.12 C +ATOM 96 N6 DA A 5 17.045 21.222 13.268 1.00 29.30 N +ATOM 97 N1 DA A 5 14.966 20.578 14.118 1.00 27.61 N +ATOM 98 C2 DA A 5 14.178 19.652 14.669 1.00 18.53 C +ATOM 99 N3 DA A 5 14.463 18.392 14.984 1.00 29.16 N +ATOM 100 C4 DA A 5 15.750 18.110 14.661 1.00 15.08 C +ATOM 101 P DA A 6 13.866 12.006 15.063 1.00 43.68 P +ATOM 102 OP1 DA A 6 13.028 11.039 15.800 1.00 42.55 O +ATOM 103 OP2 DA A 6 14.715 11.499 13.968 1.00 54.20 O +ATOM 104 O5' DA A 6 12.879 13.111 14.480 1.00 28.20 O +ATOM 105 C5' DA A 6 11.802 13.597 15.290 1.00 42.29 C +ATOM 106 C4' DA A 6 11.111 14.603 14.435 1.00 33.23 C +ATOM 107 O4' DA A 6 12.152 15.460 13.962 1.00 41.48 O +ATOM 108 C3' DA A 6 10.417 14.070 13.187 1.00 18.16 C +ATOM 109 O3' DA A 6 9.007 14.369 13.181 1.00 30.42 O +ATOM 110 C2' DA A 6 11.240 14.692 12.061 1.00 52.97 C +ATOM 111 C1' DA A 6 11.699 15.974 12.719 1.00 38.93 C +ATOM 112 N9 DA A 6 12.918 16.526 12.078 1.00 19.06 N +ATOM 113 C8 DA A 6 14.115 15.899 11.868 1.00 17.83 C +ATOM 114 N7 DA A 6 15.049 16.714 11.356 1.00 29.55 N +ATOM 115 C5 DA A 6 14.416 17.901 11.246 1.00 19.88 C +ATOM 116 C6 DA A 6 14.873 19.187 10.815 1.00 17.26 C +ATOM 117 N6 DA A 6 16.161 19.418 10.427 1.00 19.85 N +ATOM 118 N1 DA A 6 13.999 20.191 10.852 1.00 17.93 N +ATOM 119 C2 DA A 6 12.753 19.962 11.272 1.00 23.00 C +ATOM 120 N3 DA A 6 12.210 18.824 11.698 1.00 21.37 N +ATOM 121 C4 DA A 6 13.116 17.823 11.657 1.00 15.93 C +ATOM 122 P DT A 7 8.081 14.050 11.915 1.00 40.72 P +ATOM 123 OP1 DT A 7 6.668 13.960 12.342 1.00 46.75 O +ATOM 124 OP2 DT A 7 8.600 12.894 11.137 1.00 42.53 O +ATOM 125 O5' DT A 7 8.239 15.387 11.076 1.00 35.21 O +ATOM 126 C5' DT A 7 7.907 16.635 11.686 1.00 34.88 C +ATOM 127 C4' DT A 7 8.162 17.628 10.598 1.00 31.45 C +ATOM 128 O4' DT A 7 9.543 17.580 10.279 1.00 46.82 O +ATOM 129 C3' DT A 7 7.461 17.284 9.296 1.00 23.76 C +ATOM 130 O3' DT A 7 6.251 18.034 9.162 1.00 44.27 O +ATOM 131 C2' DT A 7 8.532 17.527 8.223 1.00 26.30 C +ATOM 132 C1' DT A 7 9.644 18.209 9.019 1.00 28.96 C +ATOM 133 N1 DT A 7 11.021 17.903 8.565 1.00 20.47 N +ATOM 134 C2 DT A 7 11.822 18.923 8.176 1.00 28.01 C +ATOM 135 O2 DT A 7 11.383 20.077 8.143 1.00 40.01 O +ATOM 136 N3 DT A 7 13.119 18.641 7.852 1.00 27.94 N +ATOM 137 C4 DT A 7 13.633 17.372 7.882 1.00 15.14 C +ATOM 138 O4 DT A 7 14.830 17.222 7.619 1.00 32.54 O +ATOM 139 C5 DT A 7 12.781 16.325 8.235 1.00 10.83 C +ATOM 140 C7 DT A 7 13.269 14.902 8.236 1.00 36.33 C +ATOM 141 C6 DT A 7 11.465 16.616 8.594 1.00 12.19 C +ATOM 142 P DT A 8 5.384 17.990 7.824 1.00 49.10 P +ATOM 143 OP1 DT A 8 4.025 18.444 8.180 1.00 41.11 O +ATOM 144 OP2 DT A 8 5.458 16.668 7.160 1.00 39.21 O +ATOM 145 O5' DT A 8 6.086 19.118 6.927 1.00 48.80 O +ATOM 146 C5' DT A 8 6.146 20.478 7.418 1.00 34.73 C +ATOM 147 C4' DT A 8 6.995 21.229 6.438 1.00 28.73 C +ATOM 148 O4' DT A 8 8.188 20.458 6.284 1.00 39.07 O +ATOM 149 C3' DT A 8 6.418 21.332 5.029 1.00 37.88 C +ATOM 150 O3' DT A 8 5.967 22.667 4.696 1.00 52.04 O +ATOM 151 C2' DT A 8 7.513 20.718 4.139 1.00 32.80 C +ATOM 152 C1' DT A 8 8.736 20.855 5.034 1.00 36.58 C +ATOM 153 N1 DT A 8 9.823 19.876 4.759 1.00 24.57 N +ATOM 154 C2 DT A 8 11.086 20.316 4.494 1.00 19.41 C +ATOM 155 O2 DT A 8 11.324 21.516 4.389 1.00 32.74 O +ATOM 156 N3 DT A 8 12.094 19.403 4.412 1.00 25.12 N +ATOM 157 C4 DT A 8 11.876 18.060 4.551 1.00 31.35 C +ATOM 158 O4 DT A 8 12.858 17.317 4.503 1.00 28.53 O +ATOM 159 C5 DT A 8 10.569 17.611 4.765 1.00 22.80 C +ATOM 160 C7 DT A 8 10.261 16.140 4.896 1.00 24.98 C +ATOM 161 C6 DT A 8 9.545 18.548 4.904 1.00 20.28 C +ATOM 162 P DC A 9 5.531 23.071 3.209 1.00 48.97 P +ATOM 163 OP1 DC A 9 4.648 24.244 3.269 1.00 62.33 O +ATOM 164 OP2 DC A 9 5.010 21.905 2.470 1.00 51.53 O +ATOM 165 O5' DC A 9 6.926 23.547 2.611 1.00 43.99 O +ATOM 166 C5' DC A 9 7.636 24.627 3.249 1.00 50.86 C +ATOM 167 C4' DC A 9 8.897 24.853 2.457 1.00 46.66 C +ATOM 168 O4' DC A 9 9.638 23.627 2.448 1.00 42.69 O +ATOM 169 C3' DC A 9 8.717 25.240 0.998 1.00 56.96 C +ATOM 170 O3' DC A 9 9.470 26.414 0.667 1.00 63.54 O +ATOM 171 C2' DC A 9 9.126 23.965 0.253 1.00 50.41 C +ATOM 172 C1' DC A 9 10.241 23.483 1.157 1.00 41.08 C +ATOM 173 N1 DC A 9 10.524 22.022 1.015 1.00 37.23 N +ATOM 174 C2 DC A 9 11.814 21.603 0.840 1.00 40.54 C +ATOM 175 O2 DC A 9 12.691 22.447 0.670 1.00 43.89 O +ATOM 176 N3 DC A 9 12.106 20.297 0.873 1.00 32.57 N +ATOM 177 C4 DC A 9 11.141 19.395 1.046 1.00 24.65 C +ATOM 178 N4 DC A 9 11.461 18.075 1.089 1.00 27.84 N +ATOM 179 C5 DC A 9 9.803 19.775 1.177 1.00 17.61 C +ATOM 180 C6 DC A 9 9.499 21.133 1.167 1.00 30.63 C +ATOM 181 P DG A 10 9.055 27.333 -0.581 1.00 65.48 P +ATOM 182 OP1 DG A 10 9.496 28.717 -0.258 1.00 59.09 O +ATOM 183 OP2 DG A 10 7.632 27.106 -0.947 1.00 45.71 O +ATOM 184 O5' DG A 10 9.954 26.765 -1.771 1.00 70.30 O +ATOM 185 C5' DG A 10 11.382 26.940 -1.720 1.00 71.73 C +ATOM 186 C4' DG A 10 11.972 26.090 -2.802 1.00 58.69 C +ATOM 187 O4' DG A 10 11.802 24.724 -2.404 1.00 41.03 O +ATOM 188 C3' DG A 10 11.327 26.178 -4.188 1.00 45.61 C +ATOM 189 O3' DG A 10 12.311 26.096 -5.214 1.00 52.70 O +ATOM 190 C2' DG A 10 10.414 24.962 -4.186 1.00 36.02 C +ATOM 191 C1' DG A 10 11.429 24.028 -3.587 1.00 50.90 C +ATOM 192 N9 DG A 10 10.890 22.713 -3.200 1.00 45.86 N +ATOM 193 C8 DG A 10 9.616 22.315 -2.910 1.00 44.49 C +ATOM 194 N7 DG A 10 9.541 21.009 -2.613 1.00 39.96 N +ATOM 195 C5 DG A 10 10.818 20.588 -2.718 1.00 38.99 C +ATOM 196 C6 DG A 10 11.376 19.292 -2.511 1.00 35.78 C +ATOM 197 O6 DG A 10 10.813 18.252 -2.179 1.00 34.90 O +ATOM 198 N1 DG A 10 12.729 19.299 -2.720 1.00 23.54 N +ATOM 199 C2 DG A 10 13.498 20.365 -3.082 1.00 8.73 C +ATOM 200 N2 DG A 10 14.834 20.169 -3.237 1.00 23.15 N +ATOM 201 N3 DG A 10 12.982 21.573 -3.267 1.00 24.68 N +ATOM 202 C4 DG A 10 11.656 21.601 -3.061 1.00 31.53 C +ATOM 203 P DC A 11 12.763 27.421 -5.980 1.00 60.62 P +ATOM 204 OP1 DC A 11 12.796 28.572 -5.049 1.00 63.74 O +ATOM 205 OP2 DC A 11 11.886 27.542 -7.164 1.00 52.44 O +ATOM 206 O5' DC A 11 14.272 27.086 -6.366 1.00 57.57 O +ATOM 207 C5' DC A 11 15.275 27.108 -5.318 1.00 54.70 C +ATOM 208 C4' DC A 11 16.222 25.946 -5.510 1.00 72.51 C +ATOM 209 O4' DC A 11 15.443 24.754 -5.397 1.00 47.18 O +ATOM 210 C3' DC A 11 16.942 25.827 -6.848 1.00 29.82 C +ATOM 211 O3' DC A 11 18.340 25.511 -6.701 1.00 43.53 O +ATOM 212 C2' DC A 11 16.118 24.767 -7.578 1.00 51.34 C +ATOM 213 C1' DC A 11 15.856 23.836 -6.414 1.00 30.07 C +ATOM 214 N1 DC A 11 14.672 22.975 -6.637 1.00 23.25 N +ATOM 215 C2 DC A 11 14.802 21.628 -6.529 1.00 20.38 C +ATOM 216 O2 DC A 11 15.924 21.178 -6.314 1.00 38.77 O +ATOM 217 N3 DC A 11 13.723 20.842 -6.627 1.00 15.92 N +ATOM 218 C4 DC A 11 12.515 21.373 -6.836 1.00 15.82 C +ATOM 219 N4 DC A 11 11.410 20.574 -6.872 1.00 28.04 N +ATOM 220 C5 DC A 11 12.348 22.744 -6.978 1.00 26.17 C +ATOM 221 C6 DC A 11 13.470 23.558 -6.869 1.00 35.50 C +ATOM 222 P DG A 12 19.331 25.774 -7.925 1.00 55.98 P +ATOM 223 OP1 DG A 12 20.704 25.976 -7.408 1.00 45.83 O +ATOM 224 OP2 DG A 12 18.763 26.851 -8.758 1.00 44.26 O +ATOM 225 O5' DG A 12 19.302 24.412 -8.763 1.00 62.63 O +ATOM 226 C5' DG A 12 20.109 23.284 -8.359 1.00 69.50 C +ATOM 227 C4' DG A 12 19.748 22.167 -9.299 1.00 39.92 C +ATOM 228 O4' DG A 12 18.350 21.969 -9.139 1.00 32.00 O +ATOM 229 C3' DG A 12 19.921 22.404 -10.815 1.00 50.39 C +ATOM 230 O3' DG A 12 20.985 21.635 -11.401 1.00 64.13 O +ATOM 231 C2' DG A 12 18.535 22.062 -11.381 1.00 36.18 C +ATOM 232 C1' DG A 12 17.965 21.200 -10.269 1.00 24.79 C +ATOM 233 N9 DG A 12 16.493 21.220 -10.265 1.00 28.44 N +ATOM 234 C8 DG A 12 15.663 22.289 -10.478 1.00 31.85 C +ATOM 235 N7 DG A 12 14.368 21.958 -10.390 1.00 38.26 N +ATOM 236 C5 DG A 12 14.388 20.640 -10.102 1.00 28.99 C +ATOM 237 C6 DG A 12 13.301 19.742 -9.856 1.00 42.63 C +ATOM 238 O6 DG A 12 12.091 19.967 -9.857 1.00 49.17 O +ATOM 239 N1 DG A 12 13.750 18.466 -9.625 1.00 40.15 N +ATOM 240 C2 DG A 12 15.042 18.043 -9.605 1.00 33.42 C +ATOM 241 N2 DG A 12 15.259 16.717 -9.406 1.00 40.53 N +ATOM 242 N3 DG A 12 16.061 18.885 -9.792 1.00 37.34 N +ATOM 243 C4 DG A 12 15.660 20.156 -10.027 1.00 31.14 C +TER 244 DG A 12 +ATOM 245 O5' DC B 13 7.458 11.884 -9.070 1.00 66.23 O +ATOM 246 C5' DC B 13 8.252 10.968 -9.854 1.00 71.49 C +ATOM 247 C4' DC B 13 9.714 11.141 -9.512 1.00 56.82 C +ATOM 248 O4' DC B 13 10.144 12.455 -9.908 1.00 57.92 O +ATOM 249 C3' DC B 13 10.103 10.989 -8.055 1.00 34.34 C +ATOM 250 O3' DC B 13 11.293 10.221 -7.904 1.00 42.11 O +ATOM 251 C2' DC B 13 10.254 12.437 -7.607 1.00 29.08 C +ATOM 252 C1' DC B 13 10.896 13.044 -8.837 1.00 38.40 C +ATOM 253 N1 DC B 13 10.575 14.487 -8.944 1.00 34.33 N +ATOM 254 C2 DC B 13 11.559 15.430 -9.006 1.00 22.98 C +ATOM 255 O2 DC B 13 12.725 15.066 -8.932 1.00 50.83 O +ATOM 256 N3 DC B 13 11.246 16.714 -9.193 1.00 37.14 N +ATOM 257 C4 DC B 13 9.980 17.088 -9.334 1.00 42.60 C +ATOM 258 N4 DC B 13 9.698 18.395 -9.589 1.00 54.91 N +ATOM 259 C5 DC B 13 8.939 16.162 -9.274 1.00 56.67 C +ATOM 260 C6 DC B 13 9.265 14.824 -9.080 1.00 49.21 C +ATOM 261 P DG B 14 11.602 9.510 -6.502 1.00 60.42 P +ATOM 262 OP1 DG B 14 11.666 8.032 -6.664 1.00 57.44 O +ATOM 263 OP2 DG B 14 10.644 10.010 -5.494 1.00 46.07 O +ATOM 264 O5' DG B 14 13.051 10.094 -6.177 1.00 50.94 O +ATOM 265 C5' DG B 14 14.100 10.021 -7.156 1.00 34.84 C +ATOM 266 C4' DG B 14 15.113 10.992 -6.657 1.00 48.06 C +ATOM 267 O4' DG B 14 14.556 12.300 -6.755 1.00 37.01 O +ATOM 268 C3' DG B 14 15.445 10.806 -5.189 1.00 50.58 C +ATOM 269 O3' DG B 14 16.836 10.560 -5.013 1.00 51.98 O +ATOM 270 C2' DG B 14 14.937 12.100 -4.529 1.00 40.32 C +ATOM 271 C1' DG B 14 15.058 13.086 -5.671 1.00 46.69 C +ATOM 272 N9 DG B 14 14.036 14.140 -5.536 1.00 29.17 N +ATOM 273 C8 DG B 14 12.710 13.957 -5.259 1.00 23.48 C +ATOM 274 N7 DG B 14 12.016 15.103 -5.269 1.00 37.54 N +ATOM 275 C5 DG B 14 12.937 16.041 -5.558 1.00 26.27 C +ATOM 276 C6 DG B 14 12.761 17.451 -5.710 1.00 40.82 C +ATOM 277 O6 DG B 14 11.723 18.111 -5.630 1.00 44.39 O +ATOM 278 N1 DG B 14 13.952 18.079 -5.973 1.00 19.52 N +ATOM 279 C2 DG B 14 15.171 17.485 -6.107 1.00 18.48 C +ATOM 280 N2 DG B 14 16.244 18.292 -6.325 1.00 36.58 N +ATOM 281 N3 DG B 14 15.329 16.161 -5.986 1.00 46.96 N +ATOM 282 C4 DG B 14 14.179 15.499 -5.721 1.00 35.70 C +ATOM 283 P DC B 15 17.478 10.380 -3.569 1.00 46.26 P +ATOM 284 OP1 DC B 15 18.665 9.516 -3.729 1.00 46.07 O +ATOM 285 OP2 DC B 15 16.427 9.940 -2.633 1.00 40.43 O +ATOM 286 O5' DC B 15 17.957 11.865 -3.208 1.00 40.97 O +ATOM 287 C5' DC B 15 18.963 12.531 -3.996 1.00 28.78 C +ATOM 288 C4' DC B 15 18.936 13.958 -3.536 1.00 32.84 C +ATOM 289 O4' DC B 15 17.592 14.409 -3.622 1.00 37.24 O +ATOM 290 C3' DC B 15 19.253 14.139 -2.066 1.00 43.98 C +ATOM 291 O3' DC B 15 20.659 14.219 -1.858 1.00 40.90 O +ATOM 292 C2' DC B 15 18.520 15.417 -1.728 1.00 36.26 C +ATOM 293 C1' DC B 15 17.545 15.602 -2.872 1.00 20.54 C +ATOM 294 N1 DC B 15 16.145 15.696 -2.428 1.00 23.10 N +ATOM 295 C2 DC B 15 15.507 16.886 -2.558 1.00 32.12 C +ATOM 296 O2 DC B 15 16.162 17.846 -2.957 1.00 30.04 O +ATOM 297 N3 DC B 15 14.209 16.983 -2.264 1.00 32.94 N +ATOM 298 C4 DC B 15 13.536 15.919 -1.825 1.00 16.43 C +ATOM 299 N4 DC B 15 12.205 16.017 -1.553 1.00 34.91 N +ATOM 300 C5 DC B 15 14.164 14.689 -1.652 1.00 22.75 C +ATOM 301 C6 DC B 15 15.509 14.584 -1.979 1.00 26.42 C +ATOM 302 P DG B 16 21.304 14.529 -0.436 1.00 42.39 P +ATOM 303 OP1 DG B 16 22.696 14.087 -0.524 1.00 60.41 O +ATOM 304 OP2 DG B 16 20.488 13.954 0.650 1.00 51.09 O +ATOM 305 O5' DG B 16 21.306 16.117 -0.363 1.00 45.08 O +ATOM 306 C5' DG B 16 22.177 16.876 -1.212 1.00 33.20 C +ATOM 307 C4' DG B 16 21.739 18.292 -1.021 1.00 24.95 C +ATOM 308 O4' DG B 16 20.305 18.225 -1.048 1.00 32.83 O +ATOM 309 C3' DG B 16 22.101 18.959 0.293 1.00 41.12 C +ATOM 310 O3' DG B 16 22.592 20.293 0.097 1.00 53.45 O +ATOM 311 C2' DG B 16 20.820 18.829 1.121 1.00 28.93 C +ATOM 312 C1' DG B 16 19.765 18.985 0.046 1.00 37.44 C +ATOM 313 N9 DG B 16 18.513 18.299 0.468 1.00 17.75 N +ATOM 314 C8 DG B 16 18.363 17.062 1.039 1.00 17.96 C +ATOM 315 N7 DG B 16 17.080 16.744 1.281 1.00 24.14 N +ATOM 316 C5 DG B 16 16.400 17.832 0.868 1.00 9.96 C +ATOM 317 C6 DG B 16 14.996 18.090 0.882 1.00 18.10 C +ATOM 318 O6 DG B 16 14.082 17.378 1.280 1.00 31.13 O +ATOM 319 N1 DG B 16 14.712 19.349 0.418 1.00 17.72 N +ATOM 320 C2 DG B 16 15.606 20.268 -0.027 1.00 16.23 C +ATOM 321 N2 DG B 16 15.134 21.493 -0.382 1.00 33.42 N +ATOM 322 N3 DG B 16 16.912 20.017 -0.072 1.00 26.37 N +ATOM 323 C4 DG B 16 17.236 18.794 0.384 1.00 31.72 C +ATOM 324 P DA B 17 22.904 21.238 1.339 1.00 46.87 P +ATOM 325 OP1 DA B 17 23.994 22.183 1.025 1.00 47.75 O +ATOM 326 OP2 DA B 17 23.104 20.390 2.538 1.00 46.81 O +ATOM 327 O5' DA B 17 21.577 22.107 1.390 1.00 39.51 O +ATOM 328 C5' DA B 17 21.216 22.833 0.200 1.00 30.37 C +ATOM 329 C4' DA B 17 20.101 23.788 0.484 1.00 35.43 C +ATOM 330 O4' DA B 17 18.913 23.054 0.816 1.00 43.05 O +ATOM 331 C3' DA B 17 20.347 24.743 1.633 1.00 44.50 C +ATOM 332 O3' DA B 17 19.732 26.010 1.411 1.00 78.59 O +ATOM 333 C2' DA B 17 19.752 23.945 2.791 1.00 44.42 C +ATOM 334 C1' DA B 17 18.497 23.393 2.145 1.00 42.55 C +ATOM 335 N9 DA B 17 18.079 22.095 2.758 1.00 34.56 N +ATOM 336 C8 DA B 17 18.847 21.020 3.133 1.00 20.07 C +ATOM 337 N7 DA B 17 18.114 19.984 3.584 1.00 27.60 N +ATOM 338 C5 DA B 17 16.842 20.424 3.488 1.00 18.80 C +ATOM 339 C6 DA B 17 15.577 19.817 3.786 1.00 32.58 C +ATOM 340 N6 DA B 17 15.448 18.537 4.242 1.00 29.54 N +ATOM 341 N1 DA B 17 14.482 20.557 3.593 1.00 35.01 N +ATOM 342 C2 DA B 17 14.597 21.801 3.118 1.00 36.47 C +ATOM 343 N3 DA B 17 15.700 22.472 2.783 1.00 38.96 N +ATOM 344 C4 DA B 17 16.791 21.706 3.002 1.00 28.24 C +ATOM 345 P DA B 18 19.803 27.141 2.526 1.00 46.11 P +ATOM 346 OP1 DA B 18 19.796 28.478 1.888 1.00 49.20 O +ATOM 347 OP2 DA B 18 20.953 26.858 3.426 1.00 43.48 O +ATOM 348 O5' DA B 18 18.396 26.939 3.241 1.00 40.83 O +ATOM 349 C5' DA B 18 17.203 27.028 2.452 1.00 40.72 C +ATOM 350 C4' DA B 18 16.035 26.958 3.388 1.00 66.52 C +ATOM 351 O4' DA B 18 15.856 25.612 3.850 1.00 44.25 O +ATOM 352 C3' DA B 18 16.101 27.861 4.615 1.00 63.34 C +ATOM 353 O3' DA B 18 14.890 28.608 4.757 1.00 55.65 O +ATOM 354 C2' DA B 18 16.368 26.844 5.724 1.00 34.49 C +ATOM 355 C1' DA B 18 15.561 25.655 5.243 1.00 29.45 C +ATOM 356 N9 DA B 18 16.104 24.373 5.755 1.00 20.03 N +ATOM 357 C8 DA B 18 17.411 23.967 5.830 1.00 16.51 C +ATOM 358 N7 DA B 18 17.539 22.706 6.276 1.00 20.58 N +ATOM 359 C5 DA B 18 16.266 22.309 6.480 1.00 21.66 C +ATOM 360 C6 DA B 18 15.715 21.073 6.933 1.00 17.93 C +ATOM 361 N6 DA B 18 16.483 19.994 7.243 1.00 20.37 N +ATOM 362 N1 DA B 18 14.389 20.994 7.036 1.00 20.81 N +ATOM 363 C2 DA B 18 13.636 22.041 6.708 1.00 26.77 C +ATOM 364 N3 DA B 18 14.019 23.234 6.265 1.00 26.83 N +ATOM 365 C4 DA B 18 15.367 23.291 6.174 1.00 27.48 C +ATOM 366 P DT B 19 14.604 29.545 6.020 1.00 48.40 P +ATOM 367 OP1 DT B 19 13.792 30.696 5.582 1.00 50.18 O +ATOM 368 OP2 DT B 19 15.852 29.836 6.749 1.00 44.42 O +ATOM 369 O5' DT B 19 13.633 28.628 6.885 1.00 53.86 O +ATOM 370 C5' DT B 19 12.398 28.171 6.303 1.00 55.04 C +ATOM 371 C4' DT B 19 11.809 27.217 7.302 1.00 44.86 C +ATOM 372 O4' DT B 19 12.767 26.184 7.534 1.00 48.52 O +ATOM 373 C3' DT B 19 11.515 27.822 8.669 1.00 41.77 C +ATOM 374 O3' DT B 19 10.103 27.952 8.891 1.00 57.02 O +ATOM 375 C2' DT B 19 12.267 26.906 9.630 1.00 39.28 C +ATOM 376 C1' DT B 19 12.426 25.645 8.799 1.00 27.68 C +ATOM 377 N1 DT B 19 13.609 24.850 9.205 1.00 21.67 N +ATOM 378 C2 DT B 19 13.442 23.575 9.656 1.00 31.71 C +ATOM 379 O2 DT B 19 12.311 23.101 9.802 1.00 36.00 O +ATOM 380 N3 DT B 19 14.551 22.825 9.913 1.00 24.66 N +ATOM 381 C4 DT B 19 15.815 23.321 9.777 1.00 40.64 C +ATOM 382 O4 DT B 19 16.755 22.570 10.029 1.00 31.47 O +ATOM 383 C5 DT B 19 15.972 24.647 9.362 1.00 31.79 C +ATOM 384 C7 DT B 19 17.345 25.239 9.234 1.00 30.05 C +ATOM 385 C6 DT B 19 14.844 25.405 9.048 1.00 14.35 C +ATOM 386 P DT B 20 9.513 28.533 10.260 1.00 48.24 P +ATOM 387 OP1 DT B 20 8.145 29.007 9.998 1.00 41.28 O +ATOM 388 OP2 DT B 20 10.455 29.513 10.841 1.00 53.39 O +ATOM 389 O5' DT B 20 9.395 27.223 11.153 1.00 36.57 O +ATOM 390 C5' DT B 20 8.576 26.148 10.664 1.00 50.41 C +ATOM 391 C4' DT B 20 8.655 25.060 11.678 1.00 32.08 C +ATOM 392 O4' DT B 20 10.003 24.615 11.764 1.00 48.38 O +ATOM 393 C3' DT B 20 8.272 25.471 13.087 1.00 29.99 C +ATOM 394 O3' DT B 20 7.199 24.657 13.553 1.00 45.14 O +ATOM 395 C2' DT B 20 9.586 25.307 13.860 1.00 32.42 C +ATOM 396 C1' DT B 20 10.190 24.148 13.089 1.00 39.56 C +ATOM 397 N1 DT B 20 11.660 24.070 13.205 1.00 20.36 N +ATOM 398 C2 DT B 20 12.257 22.880 13.486 1.00 27.55 C +ATOM 399 O2 DT B 20 11.583 21.866 13.691 1.00 38.33 O +ATOM 400 N3 DT B 20 13.620 22.829 13.497 1.00 29.60 N +ATOM 401 C4 DT B 20 14.402 23.914 13.225 1.00 30.11 C +ATOM 402 O4 DT B 20 15.625 23.764 13.252 1.00 32.92 O +ATOM 403 C5 DT B 20 13.774 25.126 12.933 1.00 24.11 C +ATOM 404 C7 DT B 20 14.563 26.358 12.612 1.00 23.96 C +ATOM 405 C6 DT B 20 12.385 25.187 12.926 1.00 19.78 C +ATOM 406 P DC B 21 6.594 24.823 15.016 1.00 54.73 P +ATOM 407 OP1 DC B 21 5.169 24.424 14.987 1.00 53.98 O +ATOM 408 OP2 DC B 21 6.870 26.189 15.511 1.00 65.53 O +ATOM 409 O5' DC B 21 7.409 23.731 15.839 1.00 50.67 O +ATOM 410 C5' DC B 21 7.331 22.352 15.433 1.00 60.86 C +ATOM 411 C4' DC B 21 8.100 21.598 16.461 1.00 40.86 C +ATOM 412 O4' DC B 21 9.478 21.902 16.263 1.00 36.88 O +ATOM 413 C3' DC B 21 7.766 22.045 17.879 1.00 53.80 C +ATOM 414 O3' DC B 21 7.036 21.041 18.611 1.00 79.04 O +ATOM 415 C2' DC B 21 9.123 22.414 18.469 1.00 48.43 C +ATOM 416 C1' DC B 21 10.107 21.743 17.523 1.00 36.51 C +ATOM 417 N1 DC B 21 11.328 22.556 17.331 1.00 24.72 N +ATOM 418 C2 DC B 21 12.534 21.939 17.329 1.00 30.96 C +ATOM 419 O2 DC B 21 12.560 20.731 17.579 1.00 34.53 O +ATOM 420 N3 DC B 21 13.639 22.639 17.035 1.00 31.69 N +ATOM 421 C4 DC B 21 13.560 23.938 16.739 1.00 21.53 C +ATOM 422 N4 DC B 21 14.685 24.628 16.404 1.00 23.72 N +ATOM 423 C5 DC B 21 12.338 24.609 16.736 1.00 30.74 C +ATOM 424 C6 DC B 21 11.193 23.878 17.035 1.00 27.58 C +ATOM 425 P DG B 22 6.509 21.324 20.099 1.00 56.50 P +ATOM 426 OP1 DG B 22 5.387 20.397 20.396 1.00 50.81 O +ATOM 427 OP2 DG B 22 6.235 22.774 20.306 1.00 53.84 O +ATOM 428 O5' DG B 22 7.767 20.924 20.993 1.00 66.30 O +ATOM 429 C5' DG B 22 8.216 19.559 21.073 1.00 73.42 C +ATOM 430 C4' DG B 22 9.422 19.557 21.977 1.00 42.96 C +ATOM 431 O4' DG B 22 10.493 20.260 21.319 1.00 52.87 O +ATOM 432 C3' DG B 22 9.267 20.267 23.325 1.00 38.51 C +ATOM 433 O3' DG B 22 10.088 19.657 24.293 1.00 60.28 O +ATOM 434 C2' DG B 22 9.751 21.670 22.990 1.00 22.00 C +ATOM 435 C1' DG B 22 10.988 21.226 22.256 1.00 24.85 C +ATOM 436 N9 DG B 22 11.599 22.357 21.543 1.00 25.91 N +ATOM 437 C8 DG B 22 11.037 23.545 21.159 1.00 23.91 C +ATOM 438 N7 DG B 22 11.921 24.362 20.566 1.00 39.18 N +ATOM 439 C5 DG B 22 13.072 23.653 20.580 1.00 25.66 C +ATOM 440 C6 DG B 22 14.370 24.003 20.102 1.00 28.34 C +ATOM 441 O6 DG B 22 14.747 25.057 19.585 1.00 31.85 O +ATOM 442 N1 DG B 22 15.268 22.983 20.308 1.00 25.22 N +ATOM 443 C2 DG B 22 15.023 21.776 20.891 1.00 11.07 C +ATOM 444 N2 DG B 22 16.066 20.914 21.038 1.00 25.92 N +ATOM 445 N3 DG B 22 13.815 21.452 21.350 1.00 19.05 N +ATOM 446 C4 DG B 22 12.902 22.429 21.151 1.00 23.69 C +ATOM 447 P DC B 23 9.477 18.627 25.340 1.00 55.93 P +ATOM 448 OP1 DC B 23 8.767 17.534 24.627 1.00 45.14 O +ATOM 449 OP2 DC B 23 8.670 19.409 26.312 1.00 41.61 O +ATOM 450 O5' DC B 23 10.807 18.067 26.034 1.00 59.70 O +ATOM 451 C5' DC B 23 11.688 17.170 25.310 1.00 63.13 C +ATOM 452 C4' DC B 23 13.115 17.573 25.593 1.00 27.86 C +ATOM 453 O4' DC B 23 13.284 18.804 24.893 1.00 50.51 O +ATOM 454 C3' DC B 23 13.441 17.879 27.059 1.00 46.45 C +ATOM 455 O3' DC B 23 14.341 16.938 27.677 1.00 57.21 O +ATOM 456 C2' DC B 23 13.928 19.322 27.025 1.00 68.01 C +ATOM 457 C1' DC B 23 14.312 19.508 25.568 1.00 32.05 C +ATOM 458 N1 DC B 23 14.144 20.932 25.170 1.00 23.28 N +ATOM 459 C2 DC B 23 15.199 21.595 24.630 1.00 20.62 C +ATOM 460 O2 DC B 23 16.257 20.984 24.504 1.00 29.62 O +ATOM 461 N3 DC B 23 15.067 22.877 24.257 1.00 39.00 N +ATOM 462 C4 DC B 23 13.898 23.510 24.404 1.00 30.44 C +ATOM 463 N4 DC B 23 13.771 24.813 24.018 1.00 34.66 N +ATOM 464 C5 DC B 23 12.795 22.866 24.967 1.00 27.74 C +ATOM 465 C6 DC B 23 12.935 21.540 25.359 1.00 24.58 C +ATOM 466 P DG B 24 14.658 17.064 29.247 1.00 53.70 P +ATOM 467 OP1 DG B 24 14.863 15.717 29.825 1.00 61.79 O +ATOM 468 OP2 DG B 24 13.633 17.912 29.920 1.00 36.06 O +ATOM 469 O5' DG B 24 16.033 17.880 29.284 1.00 34.06 O +ATOM 470 C5' DG B 24 17.243 17.320 28.742 1.00 46.57 C +ATOM 471 C4' DG B 24 18.208 18.464 28.758 1.00 50.89 C +ATOM 472 O4' DG B 24 17.716 19.428 27.829 1.00 32.02 O +ATOM 473 C3' DG B 24 18.230 19.236 30.058 1.00 30.38 C +ATOM 474 O3' DG B 24 18.978 18.583 31.084 1.00 61.06 O +ATOM 475 C2' DG B 24 18.885 20.519 29.578 1.00 53.33 C +ATOM 476 C1' DG B 24 18.276 20.693 28.188 1.00 35.03 C +ATOM 477 N9 DG B 24 17.164 21.659 28.139 1.00 30.25 N +ATOM 478 C8 DG B 24 15.874 21.536 28.580 1.00 30.86 C +ATOM 479 N7 DG B 24 15.129 22.614 28.308 1.00 44.08 N +ATOM 480 C5 DG B 24 15.990 23.436 27.673 1.00 16.87 C +ATOM 481 C6 DG B 24 15.765 24.729 27.117 1.00 19.36 C +ATOM 482 O6 DG B 24 14.719 25.373 27.067 1.00 33.30 O +ATOM 483 N1 DG B 24 16.926 25.257 26.604 1.00 15.78 N +ATOM 484 C2 DG B 24 18.157 24.666 26.579 1.00 11.92 C +ATOM 485 N2 DG B 24 19.208 25.386 26.096 1.00 29.76 N +ATOM 486 N3 DG B 24 18.350 23.438 27.053 1.00 21.95 N +ATOM 487 C4 DG B 24 17.231 22.893 27.570 1.00 13.89 C +TER 488 DG B 24 +HETATM 489 O HOH A 25 19.736 30.706 18.656 1.00 51.86 O +HETATM 490 O HOH A 31 10.879 26.039 -8.906 1.00 47.07 O +HETATM 491 O HOH A 32 18.320 24.816 14.948 1.00 47.72 O +HETATM 492 O HOH A 36 9.821 13.442 8.572 1.00 45.76 O +HETATM 493 O HOH A 38 8.915 15.602 -3.388 1.00 50.97 O +HETATM 494 O HOH A 39 17.505 26.340 -10.581 1.00 51.90 O +HETATM 495 O HOH A 40 28.496 23.515 18.349 1.00 45.37 O +HETATM 496 O HOH A 41 11.346 24.175 4.920 1.00 45.03 O +HETATM 497 O HOH A 50 9.098 16.119 1.277 1.00 51.80 O +HETATM 498 O HOH A 54 16.488 29.195 19.861 1.00 54.92 O +HETATM 499 O HOH A 55 22.078 25.894 15.396 1.00 62.20 O +HETATM 500 O HOH A 58 7.133 14.448 4.647 1.00 57.15 O +HETATM 501 O HOH A 62 14.095 28.151 21.614 1.00 53.85 O +HETATM 502 O HOH A 64 27.164 31.710 20.331 1.00 56.84 O +HETATM 503 O HOH A 65 15.295 11.873 12.209 1.00 57.34 O +HETATM 504 O HOH A 66 18.180 16.604 9.966 1.00 61.52 O +HETATM 505 O HOH A 67 6.216 17.035 1.672 1.00 62.91 O +HETATM 506 O HOH A 70 7.055 25.519 -2.053 1.00 55.96 O +HETATM 507 O HOH A 74 12.454 11.354 9.415 1.00 68.40 O +HETATM 508 O HOH A 76 11.492 29.103 20.090 1.00 67.46 O +HETATM 509 O HOH A 77 14.220 29.189 20.392 1.00 48.22 O +HETATM 510 O HOH A 78 6.138 19.149 13.844 1.00 62.26 O +HETATM 511 O HOH A 79 17.315 9.638 13.392 1.00 65.70 O +HETATM 512 O HOH A 80 18.951 25.757 12.989 1.00 66.47 O +HETATM 513 O HOH A 81 20.460 18.861 12.664 1.00 63.00 O +HETATM 514 O HOH A 82 3.529 19.338 12.599 1.00 65.32 O +HETATM 515 O HOH A 84 16.223 12.351 9.406 1.00 63.59 O +HETATM 516 O HOH A 85 12.989 29.901 -9.282 1.00 64.97 O +HETATM 517 O HOH A 86 17.510 30.569 18.702 1.00 61.79 O +HETATM 518 O HOH A 87 25.377 12.891 19.011 1.00 73.80 O +HETATM 519 O HOH A 88 13.610 15.742 18.593 1.00 69.48 O +HETATM 520 O HOH A 89 18.012 32.598 15.262 1.00 67.52 O +HETATM 521 O HOH A 92 8.723 13.216 6.359 1.00 70.66 O +HETATM 522 O HOH A 97 18.779 13.814 11.704 1.00 71.14 O +HETATM 523 O HOH A 99 12.227 25.192 -10.299 1.00 70.46 O +HETATM 524 O HOH A 100 12.292 30.291 27.102 1.00 73.04 O +HETATM 525 O HOH A 102 20.170 23.000 12.999 1.00 73.63 O +HETATM 526 O HOH B 26 14.354 27.683 16.369 1.00 40.92 O +HETATM 527 O HOH B 27 9.864 22.509 9.123 1.00 39.67 O +HETATM 528 O HOH B 28 19.526 19.144 7.481 1.00 51.15 O +HETATM 529 O HOH B 29 25.754 12.744 -1.835 1.00 51.80 O +HETATM 530 O HOH B 30 7.478 20.604 -9.000 1.00 44.82 O +HETATM 531 O HOH B 33 9.012 24.586 7.009 1.00 43.42 O +HETATM 532 O HOH B 34 10.152 19.917 13.381 1.00 48.04 O +HETATM 533 O HOH B 35 7.764 21.397 11.075 1.00 41.41 O +HETATM 534 O HOH B 37 13.239 14.428 2.049 1.00 55.54 O +HETATM 535 O HOH B 42 12.601 23.000 29.167 1.00 51.36 O +HETATM 536 O HOH B 43 10.440 25.542 24.443 1.00 56.79 O +HETATM 537 O HOH B 44 16.979 28.689 16.284 1.00 50.41 O +HETATM 538 O HOH B 45 4.794 22.966 13.368 1.00 45.95 O +HETATM 539 O HOH B 46 4.208 25.591 10.828 1.00 51.06 O +HETATM 540 O HOH B 47 6.362 24.374 9.188 1.00 51.85 O +HETATM 541 O HOH B 48 7.688 28.411 7.883 1.00 49.33 O +HETATM 542 O HOH B 49 18.379 17.074 4.809 1.00 50.72 O +HETATM 543 O HOH B 51 26.464 23.826 1.396 1.00 53.21 O +HETATM 544 O HOH B 52 11.014 11.318 -2.909 1.00 51.36 O +HETATM 545 O HOH B 53 9.476 27.782 26.498 1.00 60.04 O +HETATM 546 O HOH B 56 5.522 27.411 9.017 1.00 62.36 O +HETATM 547 O HOH B 57 18.456 28.409 8.821 1.00 59.63 O +HETATM 548 O HOH B 59 22.610 15.544 3.846 1.00 57.52 O +HETATM 549 O HOH B 60 24.407 13.162 2.229 1.00 52.30 O +HETATM 550 O HOH B 61 7.988 11.556 -2.976 1.00 59.14 O +HETATM 551 O HOH B 63 14.213 27.722 18.905 1.00 57.29 O +HETATM 552 O HOH B 68 19.101 11.433 1.080 1.00 59.79 O +HETATM 553 O HOH B 69 12.607 10.967 0.261 1.00 60.87 O +HETATM 554 O HOH B 71 15.062 26.024 -0.766 1.00 56.35 O +HETATM 555 O HOH B 72 16.380 6.413 -4.784 1.00 59.07 O +HETATM 556 O HOH B 73 14.059 5.751 -6.198 1.00 56.68 O +HETATM 557 O HOH B 75 9.613 17.039 29.793 1.00 63.48 O +HETATM 558 O HOH B 83 25.276 15.890 -1.301 1.00 64.53 O +HETATM 559 O HOH B 90 2.622 23.030 10.332 1.00 68.01 O +HETATM 560 O HOH B 91 19.701 22.518 9.511 1.00 70.25 O +HETATM 561 O HOH B 93 19.727 29.488 6.155 1.00 69.43 O +HETATM 562 O HOH B 94 17.241 11.563 4.511 1.00 72.18 O +HETATM 563 O HOH B 95 26.545 19.404 -1.091 1.00 70.14 O +HETATM 564 O HOH B 96 9.697 18.315 14.885 1.00 69.10 O +HETATM 565 O HOH B 98 14.292 25.159 2.287 1.00 68.44 O +HETATM 566 O HOH B 101 9.396 27.092 16.993 1.00 72.98 O +HETATM 567 O HOH B 103 19.987 21.691 6.802 1.00 72.66 O +HETATM 568 O HOH B 104 18.692 31.584 4.596 1.00 72.98 O +MASTER 355 0 0 0 0 0 0 6 566 2 0 2 +END diff --git a/moldesign-examples/data/3AID.pdb b/moldesign-examples/data/3AID.pdb new file mode 100644 index 0000000..821fd19 --- /dev/null +++ b/moldesign-examples/data/3AID.pdb @@ -0,0 +1,2354 @@ +HEADER ASPARTYL PROTEASE 15-MAY-97 3AID +TITLE A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE +TITLE 2 CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND CHEMICAL +TITLE 3 SYNTHESIS OF AN AMINIMIDE PEPTIDE ISOSTERE +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: HUMAN IMMUNODEFICIENCY VIRUS PROTEASE; +COMPND 3 CHAIN: A, B; +COMPND 4 SYNONYM: HIV PROTEASE, HIV PR; +COMPND 5 EC: 3.4.23.16; +COMPND 6 ENGINEERED: YES; +COMPND 7 MUTATION: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; +SOURCE 3 ORGANISM_TAXID: 11676; +SOURCE 4 VARIANT: SF1 ISOLATE; +SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 +KEYWDS ASPARTYL PROTEASE, PROTEASE, HIV, PEPTIDE ISOSTERE +KEYWDS 2 INHIBITOR, DRUG DESIGN +EXPDTA X-RAY DIFFRACTION +AUTHOR E.E.RUTENBER,R.M.STROUD +REVDAT 3 24-FEB-09 3AID 1 VERSN +REVDAT 2 01-APR-03 3AID 1 JRNL +REVDAT 1 17-SEP-97 3AID 0 +JRNL AUTH E.E.RUTENBER,F.MCPHEE,A.P.KAPLAN,S.L.GALLION, +JRNL AUTH 2 J.C.HOGAN JR.,C.S.CRAIK,R.M.STROUD +JRNL TITL A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE +JRNL TITL 2 CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND +JRNL TITL 3 CHEMICAL SYNTHESIS OF AN AMINIMIDE PEPTIDE +JRNL TITL 4 ISOSTERE. +JRNL REF BIOORG.MED.CHEM. V. 4 1545 1996 +JRNL REFN ISSN 0968-0896 +JRNL PMID 8894111 +JRNL DOI 10.1016/0968-0896(96)00147-2 +REMARK 1 +REMARK 2 +REMARK 2 RESOLUTION. 2.50 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : X-PLOR 2.0 +REMARK 3 AUTHORS : BRUNGER +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 7.00 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 +REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL +REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL +REMARK 3 COMPLETENESS (WORKING+TEST) (%) : 88.0 +REMARK 3 NUMBER OF REFLECTIONS : 6864 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : NULL +REMARK 3 FREE R VALUE TEST SET SELECTION : NULL +REMARK 3 R VALUE (WORKING SET) : 0.180 +REMARK 3 FREE R VALUE : NULL +REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 FREE R VALUE TEST SET COUNT : NULL +REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : NULL +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL +REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL +REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL +REMARK 3 BIN R VALUE (WORKING SET) : NULL +REMARK 3 BIN FREE R VALUE : NULL +REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL +REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL +REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 1846 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 42 +REMARK 3 SOLVENT ATOMS : 24 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : NULL +REMARK 3 B22 (A**2) : NULL +REMARK 3 B33 (A**2) : NULL +REMARK 3 B12 (A**2) : NULL +REMARK 3 B13 (A**2) : NULL +REMARK 3 B23 (A**2) : NULL +REMARK 3 +REMARK 3 ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM SIGMAA (A) : NULL +REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL +REMARK 3 +REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. +REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL +REMARK 3 ESD FROM C-V SIGMAA (A) : NULL +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. +REMARK 3 BOND LENGTHS (A) : 0.021 +REMARK 3 BOND ANGLES (DEGREES) : 3.50 +REMARK 3 DIHEDRAL ANGLES (DEGREES) : 30.10 +REMARK 3 IMPROPER ANGLES (DEGREES) : 16.40 +REMARK 3 +REMARK 3 ISOTROPIC THERMAL MODEL : NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA +REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 NCS MODEL : NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT +REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL +REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL +REMARK 3 +REMARK 3 PARAMETER FILE 1 : PARAM19X.PRO +REMARK 3 PARAMETER FILE 2 : NULL +REMARK 3 PARAMETER FILE 3 : NULL +REMARK 3 TOPOLOGY FILE 1 : TOPH19X.PRO +REMARK 3 TOPOLOGY FILE 2 : NULL +REMARK 3 TOPOLOGY FILE 3 : NULL +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: NULL +REMARK 4 +REMARK 4 3AID COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : JAN-95 +REMARK 200 TEMPERATURE (KELVIN) : 287 +REMARK 200 PH : 5.4 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : N +REMARK 200 RADIATION SOURCE : ROTATING ANODE +REMARK 200 BEAMLINE : NULL +REMARK 200 X-RAY GENERATOR MODEL : RIGAKU RUH3R +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 1.5418 +REMARK 200 MONOCHROMATOR : GRAPHITE(002) +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : AREA DETECTOR +REMARK 200 DETECTOR MANUFACTURER : SIEMENS +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : SIEMENS +REMARK 200 DATA SCALING SOFTWARE : SIEMENS +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 14215 +REMARK 200 RESOLUTION RANGE HIGH (A) : 2.500 +REMARK 200 RESOLUTION RANGE LOW (A) : 100.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 87.0 +REMARK 200 DATA REDUNDANCY : 2.200 +REMARK 200 R MERGE (I) : 0.08100 +REMARK 200 R SYM (I) : 0.08100 +REMARK 200 FOR THE DATA SET : NULL +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL +REMARK 200 COMPLETENESS FOR SHELL (%) : NULL +REMARK 200 DATA REDUNDANCY IN SHELL : NULL +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: NULL +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: X-PLOR 2.0 +REMARK 200 STARTING MODEL: PDB ENTRY 3HVP +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 48.04 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.37 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: PH 5.4 +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X+1/2,-Y,Z+1/2 +REMARK 290 3555 -X,Y+1/2,-Z+1/2 +REMARK 290 4555 X+1/2,-Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 26.55000 +REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 31.60000 +REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 30.50000 +REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 31.60000 +REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 26.55000 +REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 30.50000 +REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 TOTAL BURIED SURFACE AREA: 4910 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 9760 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -18.0 KCAL/MOL +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 480 +REMARK 480 ZERO OCCUPANCY ATOM +REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO +REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS +REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME; +REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): +REMARK 480 M RES C SSEQI ATOMS +REMARK 480 PHE A 99 O OXT +REMARK 480 PHE B 99 O OXT +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: COVALENT BOND ANGLES +REMARK 500 +REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES +REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE +REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) +REMARK 500 +REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 +REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 +REMARK 500 +REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 +REMARK 500 ARG A 8 NE - CZ - NH1 ANGL. DEV. = 3.6 DEGREES +REMARK 500 ARG A 8 NE - CZ - NH2 ANGL. DEV. = -3.8 DEGREES +REMARK 500 GLY B 17 C - N - CA ANGL. DEV. = -13.0 DEGREES +REMARK 500 ARG B 87 NE - CZ - NH1 ANGL. DEV. = 3.0 DEGREES +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 GLU A 35 108.21 -41.76 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS +REMARK 500 +REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH +REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED +REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND +REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. +REMARK 500 MODEL OMEGA +REMARK 500 PRO B 1 GLN B 2 131.86 +REMARK 500 ASN B 98 PHE B 99 -122.45 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: PLANAR GROUPS +REMARK 500 +REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL +REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE +REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN +REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS +REMARK 500 AN RMSD GREATER THAN THIS VALUE +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 M RES CSSEQI RMS TYPE +REMARK 500 ARG A 87 0.20 SIDE_CHAIN +REMARK 500 ARG B 87 0.13 SIDE_CHAIN +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: CHIRAL CENTERS +REMARK 500 +REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL +REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY +REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) +REMARK 500 +REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS +REMARK 500 PRO A 1 144.2 ALPHA-CARBON +REMARK 500 PRO B 1 137.7 ALPHA-CARBON +REMARK 500 PHE B 99 141.9 ALPHA-CARBON +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ARQ A 401 +DBREF 3AID A 1 99 UNP P03369 POL_HV1A2 57 155 +DBREF 3AID B 1 99 UNP P03369 POL_HV1A2 57 155 +SEQADV 3AID LYS A 7 UNP P03369 GLN 63 ENGINEERED +SEQADV 3AID LYS B 7 UNP P03369 GLN 63 ENGINEERED +SEQRES 1 A 99 PRO GLN ILE THR LEU TRP LYS ARG PRO LEU VAL THR ILE +SEQRES 2 A 99 ARG ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR +SEQRES 3 A 99 GLY ALA ASP ASP THR VAL LEU GLU GLU MET ASN LEU PRO +SEQRES 4 A 99 GLY LYS TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY +SEQRES 5 A 99 PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE PRO VAL GLU +SEQRES 6 A 99 ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY +SEQRES 7 A 99 PRO THR PRO VAL ASN ILE ILE GLY ARG ASN LEU LEU THR +SEQRES 8 A 99 GLN ILE GLY CYS THR LEU ASN PHE +SEQRES 1 B 99 PRO GLN ILE THR LEU TRP LYS ARG PRO LEU VAL THR ILE +SEQRES 2 B 99 ARG ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR +SEQRES 3 B 99 GLY ALA ASP ASP THR VAL LEU GLU GLU MET ASN LEU PRO +SEQRES 4 B 99 GLY LYS TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY +SEQRES 5 B 99 PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE PRO VAL GLU +SEQRES 6 B 99 ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY +SEQRES 7 B 99 PRO THR PRO VAL ASN ILE ILE GLY ARG ASN LEU LEU THR +SEQRES 8 B 99 GLN ILE GLY CYS THR LEU ASN PHE +HET ARQ A 401 42 +HETNAM ARQ BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL- +HETNAM 2 ARQ ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM +FORMUL 3 ARQ C30 H38 N3 O4 1+ +FORMUL 4 HOH *8(H2 O) +HELIX 1 1 ARG A 87 LEU A 90 1 4 +HELIX 2 2 ARG B 87 LEU B 90 1 4 +SHEET 1 A 4 GLN A 18 LEU A 23 0 +SHEET 2 A 4 LEU A 10 ILE A 15 -1 N ILE A 15 O GLN A 18 +SHEET 3 A 4 ILE A 62 ILE A 66 -1 N GLU A 65 O ARG A 14 +SHEET 4 A 4 HIS A 69 GLY A 73 -1 N GLY A 73 O ILE A 62 +SHEET 1 B 3 LYS A 43 GLY A 49 0 +SHEET 2 B 3 GLY A 52 TYR A 59 -1 N GLN A 58 O LYS A 43 +SHEET 3 B 3 VAL A 75 GLY A 78 -1 N VAL A 77 O ARG A 57 +SHEET 1 C 2 THR A 96 ASN A 98 0 +SHEET 2 C 2 THR B 96 ASN B 98 -1 N ASN B 98 O THR A 96 +SHEET 1 D 2 LEU B 10 ILE B 15 0 +SHEET 2 D 2 GLN B 18 LEU B 23 -1 N ALA B 22 O VAL B 11 +SHEET 1 E 3 TRP B 42 GLY B 49 0 +SHEET 2 E 3 GLY B 52 TYR B 59 -1 N GLN B 58 O LYS B 43 +SHEET 3 E 3 VAL B 75 GLY B 78 -1 N VAL B 77 O ARG B 57 +SHEET 1 F 2 ILE B 62 ILE B 66 0 +SHEET 2 F 2 HIS B 69 GLY B 73 -1 N GLY B 73 O ILE B 62 +SITE 1 AC1 10 ASP A 25 GLY A 27 ALA A 28 ILE A 50 +SITE 2 AC1 10 HOH A 402 LEU B 23 ASP B 25 GLY B 27 +SITE 3 AC1 10 GLY B 49 ILE B 50 +CRYST1 53.100 61.000 63.200 90.00 90.00 90.00 P 21 21 21 8 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.018832 0.000000 0.000000 0.00000 +SCALE2 0.000000 0.016393 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.015823 0.00000 +ATOM 1 N PRO A 1 -2.555 9.253 34.411 1.00 30.60 N +ATOM 2 CA PRO A 1 -1.620 8.250 33.848 1.00 28.31 C +ATOM 3 C PRO A 1 -0.108 8.328 33.944 1.00 23.58 C +ATOM 4 O PRO A 1 0.501 8.910 33.067 1.00 29.57 O +ATOM 5 CB PRO A 1 -2.238 6.879 33.989 1.00 28.94 C +ATOM 6 CG PRO A 1 -3.624 7.314 33.540 1.00 32.55 C +ATOM 7 CD PRO A 1 -3.859 8.575 34.395 1.00 34.64 C +ATOM 8 H2 PRO A 1 -2.308 9.752 35.280 0.00 0.00 H +ATOM 9 H3 PRO A 1 -2.623 10.035 33.697 0.00 0.00 H +ATOM 10 N GLN A 2 0.519 7.674 34.926 1.00 20.68 N +ATOM 11 CA GLN A 2 1.942 7.366 34.601 1.00 22.20 C +ATOM 12 C GLN A 2 2.286 5.899 34.319 1.00 22.20 C +ATOM 13 O GLN A 2 2.239 5.053 35.212 1.00 24.91 O +ATOM 14 CB GLN A 2 3.002 7.941 35.586 1.00 22.73 C +ATOM 15 CG GLN A 2 4.462 7.592 35.145 1.00 23.29 C +ATOM 16 CD GLN A 2 5.541 8.058 36.132 1.00 23.86 C +ATOM 17 OE1 GLN A 2 6.166 9.080 35.963 1.00 21.61 O +ATOM 18 NE2 GLN A 2 5.815 7.280 37.164 1.00 21.66 N +ATOM 19 H GLN A 2 0.038 7.260 35.695 1.00 15.00 H +ATOM 20 HE21 GLN A 2 6.517 7.687 37.741 1.00 15.00 H +ATOM 21 HE22 GLN A 2 5.386 6.401 37.335 1.00 15.00 H +ATOM 22 N ILE A 3 2.606 5.658 33.030 1.00 18.27 N +ATOM 23 CA ILE A 3 2.930 4.304 32.526 1.00 14.22 C +ATOM 24 C ILE A 3 4.436 4.069 32.273 1.00 15.16 C +ATOM 25 O ILE A 3 5.020 4.591 31.332 1.00 20.12 O +ATOM 26 CB ILE A 3 2.076 3.977 31.276 1.00 8.81 C +ATOM 27 CG1 ILE A 3 0.614 4.286 31.565 1.00 6.38 C +ATOM 28 CG2 ILE A 3 2.170 2.509 30.873 1.00 3.08 C +ATOM 29 CD1 ILE A 3 -0.351 3.719 30.518 1.00 10.97 C +ATOM 30 H ILE A 3 2.634 6.454 32.436 1.00 15.00 H +ATOM 31 N THR A 4 5.050 3.270 33.166 1.00 10.39 N +ATOM 32 CA THR A 4 6.416 2.743 32.935 1.00 10.00 C +ATOM 33 C THR A 4 6.599 1.452 32.068 1.00 11.66 C +ATOM 34 O THR A 4 5.793 0.527 32.112 1.00 15.69 O +ATOM 35 CB THR A 4 7.056 2.437 34.248 1.00 4.39 C +ATOM 36 OG1 THR A 4 6.473 1.231 34.804 1.00 5.25 O +ATOM 37 CG2 THR A 4 6.920 3.635 35.165 1.00 2.00 C +ATOM 38 H THR A 4 4.492 2.965 33.935 1.00 15.00 H +ATOM 39 HG1 THR A 4 5.929 0.815 34.136 1.00 15.00 H +ATOM 40 N LEU A 5 7.715 1.398 31.321 1.00 8.84 N +ATOM 41 CA LEU A 5 7.870 0.420 30.235 1.00 7.65 C +ATOM 42 C LEU A 5 8.606 -0.903 30.466 1.00 8.47 C +ATOM 43 O LEU A 5 9.134 -1.511 29.545 1.00 9.06 O +ATOM 44 CB LEU A 5 8.534 1.094 29.034 1.00 6.66 C +ATOM 45 CG LEU A 5 7.818 2.230 28.311 1.00 9.11 C +ATOM 46 CD1 LEU A 5 6.305 2.030 28.315 1.00 10.52 C +ATOM 47 CD2 LEU A 5 8.236 3.611 28.775 1.00 10.50 C +ATOM 48 H LEU A 5 8.405 2.109 31.468 1.00 15.00 H +ATOM 49 N TRP A 6 8.646 -1.381 31.725 1.00 13.00 N +ATOM 50 CA TRP A 6 9.213 -2.750 31.877 1.00 14.24 C +ATOM 51 C TRP A 6 8.280 -3.867 31.412 1.00 14.81 C +ATOM 52 O TRP A 6 8.651 -5.001 31.168 1.00 16.96 O +ATOM 53 CB TRP A 6 9.687 -3.124 33.289 1.00 14.28 C +ATOM 54 CG TRP A 6 10.074 -1.910 34.088 1.00 20.68 C +ATOM 55 CD1 TRP A 6 9.182 -1.145 34.863 1.00 27.93 C +ATOM 56 CD2 TRP A 6 11.333 -1.208 34.201 1.00 21.72 C +ATOM 57 NE1 TRP A 6 9.777 -0.041 35.406 1.00 26.52 N +ATOM 58 CE2 TRP A 6 11.101 -0.027 35.017 1.00 22.61 C +ATOM 59 CE3 TRP A 6 12.617 -1.473 33.714 1.00 16.16 C +ATOM 60 CZ2 TRP A 6 12.128 0.887 35.290 1.00 20.31 C +ATOM 61 CZ3 TRP A 6 13.644 -0.553 34.018 1.00 17.45 C +ATOM 62 CH2 TRP A 6 13.406 0.616 34.778 1.00 18.71 C +ATOM 63 H TRP A 6 8.228 -0.834 32.447 1.00 15.00 H +ATOM 64 HE1 TRP A 6 9.317 0.632 35.960 1.00 15.00 H +ATOM 65 N LYS A 7 7.017 -3.454 31.284 1.00 12.93 N +ATOM 66 CA LYS A 7 5.990 -4.250 30.643 1.00 9.56 C +ATOM 67 C LYS A 7 5.420 -3.525 29.460 1.00 11.55 C +ATOM 68 O LYS A 7 5.478 -2.299 29.399 1.00 12.41 O +ATOM 69 CB LYS A 7 4.841 -4.432 31.607 1.00 18.71 C +ATOM 70 CG LYS A 7 5.137 -5.278 32.839 1.00 28.83 C +ATOM 71 CD LYS A 7 3.948 -5.219 33.795 1.00 36.81 C +ATOM 72 CE LYS A 7 4.209 -5.975 35.117 1.00 43.42 C +ATOM 73 NZ LYS A 7 3.160 -5.652 36.107 1.00 42.34 N +ATOM 74 H LYS A 7 6.799 -2.518 31.545 1.00 15.00 H +ATOM 75 HZ1 LYS A 7 2.887 -4.655 35.991 1.00 15.00 H +ATOM 76 HZ2 LYS A 7 2.331 -6.260 35.944 1.00 15.00 H +ATOM 77 HZ3 LYS A 7 3.527 -5.810 37.067 1.00 15.00 H +ATOM 78 N ARG A 8 4.801 -4.305 28.535 1.00 12.42 N +ATOM 79 CA ARG A 8 4.091 -3.587 27.449 1.00 10.97 C +ATOM 80 C ARG A 8 3.003 -2.612 27.887 1.00 11.55 C +ATOM 81 O ARG A 8 2.184 -2.938 28.746 1.00 13.27 O +ATOM 82 CB ARG A 8 3.384 -4.517 26.488 1.00 9.39 C +ATOM 83 CG ARG A 8 4.144 -5.748 26.107 1.00 6.80 C +ATOM 84 CD ARG A 8 3.297 -6.581 25.184 1.00 12.73 C +ATOM 85 NE ARG A 8 4.151 -7.669 24.790 1.00 28.15 N +ATOM 86 CZ ARG A 8 4.343 -8.083 23.521 1.00 36.60 C +ATOM 87 NH1 ARG A 8 3.598 -7.690 22.490 1.00 33.53 N +ATOM 88 NH2 ARG A 8 5.334 -8.947 23.322 1.00 45.16 N +ATOM 89 H ARG A 8 4.761 -5.287 28.694 1.00 15.00 H +ATOM 90 HE ARG A 8 4.684 -8.129 25.500 1.00 15.00 H +ATOM 91 HH11 ARG A 8 2.832 -7.063 22.626 1.00 15.00 H +ATOM 92 HH12 ARG A 8 3.812 -8.029 21.574 1.00 15.00 H +ATOM 93 HH21 ARG A 8 5.883 -9.253 24.101 1.00 15.00 H +ATOM 94 HH22 ARG A 8 5.536 -9.289 22.407 1.00 15.00 H +ATOM 95 N PRO A 9 2.957 -1.418 27.265 1.00 10.22 N +ATOM 96 CA PRO A 9 1.838 -0.522 27.644 1.00 9.31 C +ATOM 97 C PRO A 9 0.443 -0.973 27.113 1.00 9.47 C +ATOM 98 O PRO A 9 -0.016 -0.531 26.071 1.00 12.70 O +ATOM 99 CB PRO A 9 2.350 0.830 27.118 1.00 7.49 C +ATOM 100 CG PRO A 9 3.309 0.489 25.949 1.00 10.39 C +ATOM 101 CD PRO A 9 3.886 -0.881 26.272 1.00 7.83 C +ATOM 102 N LEU A 10 -0.222 -1.893 27.855 1.00 10.28 N +ATOM 103 CA LEU A 10 -1.555 -2.420 27.472 1.00 5.59 C +ATOM 104 C LEU A 10 -2.725 -1.865 28.254 1.00 6.30 C +ATOM 105 O LEU A 10 -2.737 -1.938 29.472 1.00 9.79 O +ATOM 106 CB LEU A 10 -1.653 -3.892 27.745 1.00 2.00 C +ATOM 107 CG LEU A 10 -1.056 -4.838 26.734 1.00 2.00 C +ATOM 108 CD1 LEU A 10 -1.127 -6.225 27.327 1.00 2.00 C +ATOM 109 CD2 LEU A 10 -1.725 -4.792 25.361 1.00 2.00 C +ATOM 110 H LEU A 10 0.241 -2.213 28.683 1.00 15.00 H +ATOM 111 N VAL A 11 -3.701 -1.304 27.534 1.00 8.40 N +ATOM 112 CA VAL A 11 -4.916 -0.688 28.141 1.00 13.91 C +ATOM 113 C VAL A 11 -6.236 -1.349 27.788 1.00 13.86 C +ATOM 114 O VAL A 11 -6.351 -2.140 26.860 1.00 17.89 O +ATOM 115 CB VAL A 11 -5.114 0.850 27.856 1.00 12.10 C +ATOM 116 CG1 VAL A 11 -4.279 1.777 28.747 1.00 7.44 C +ATOM 117 CG2 VAL A 11 -5.022 1.221 26.378 1.00 11.10 C +ATOM 118 H VAL A 11 -3.481 -1.176 26.579 1.00 15.00 H +ATOM 119 N THR A 12 -7.266 -0.967 28.535 1.00 10.31 N +ATOM 120 CA THR A 12 -8.564 -1.409 28.023 1.00 10.43 C +ATOM 121 C THR A 12 -9.308 -0.344 27.224 1.00 11.24 C +ATOM 122 O THR A 12 -9.366 0.823 27.604 1.00 10.44 O +ATOM 123 CB THR A 12 -9.457 -1.922 29.145 1.00 12.18 C +ATOM 124 OG1 THR A 12 -8.702 -2.710 30.069 1.00 17.40 O +ATOM 125 CG2 THR A 12 -10.631 -2.754 28.609 1.00 17.57 C +ATOM 126 H THR A 12 -7.147 -0.445 29.378 1.00 15.00 H +ATOM 127 HG1 THR A 12 -8.439 -3.503 29.623 1.00 15.00 H +ATOM 128 N ILE A 13 -9.871 -0.754 26.084 1.00 9.17 N +ATOM 129 CA ILE A 13 -10.756 0.212 25.415 1.00 12.06 C +ATOM 130 C ILE A 13 -12.234 -0.216 25.366 1.00 10.83 C +ATOM 131 O ILE A 13 -12.538 -1.399 25.368 1.00 9.79 O +ATOM 132 CB ILE A 13 -10.210 0.567 24.013 1.00 12.82 C +ATOM 133 CG1 ILE A 13 -10.268 -0.673 23.102 1.00 13.26 C +ATOM 134 CG2 ILE A 13 -8.775 1.089 24.152 1.00 10.61 C +ATOM 135 CD1 ILE A 13 -9.741 -0.448 21.680 1.00 8.04 C +ATOM 136 H ILE A 13 -9.726 -1.672 25.742 1.00 15.00 H +ATOM 137 N ARG A 14 -13.131 0.779 25.310 1.00 11.30 N +ATOM 138 CA ARG A 14 -14.522 0.471 24.896 1.00 12.92 C +ATOM 139 C ARG A 14 -15.041 1.080 23.583 1.00 10.44 C +ATOM 140 O ARG A 14 -15.093 2.293 23.409 1.00 7.41 O +ATOM 141 CB ARG A 14 -15.504 0.807 26.012 1.00 14.22 C +ATOM 142 CG ARG A 14 -16.864 0.177 25.793 1.00 17.00 C +ATOM 143 CD ARG A 14 -17.694 0.101 27.077 1.00 26.96 C +ATOM 144 NE ARG A 14 -18.008 1.437 27.592 1.00 36.17 N +ATOM 145 CZ ARG A 14 -19.298 1.876 27.717 1.00 37.70 C +ATOM 146 NH1 ARG A 14 -20.333 1.094 27.387 1.00 32.95 N +ATOM 147 NH2 ARG A 14 -19.525 3.107 28.183 1.00 36.64 N +ATOM 148 H ARG A 14 -12.790 1.708 25.451 1.00 15.00 H +ATOM 149 HE ARG A 14 -17.264 2.048 27.861 1.00 15.00 H +ATOM 150 HH11 ARG A 14 -20.172 0.168 27.046 1.00 15.00 H +ATOM 151 HH12 ARG A 14 -21.270 1.431 27.484 1.00 15.00 H +ATOM 152 HH21 ARG A 14 -18.757 3.696 28.432 1.00 15.00 H +ATOM 153 HH22 ARG A 14 -20.463 3.436 28.281 1.00 15.00 H +ATOM 154 N ILE A 15 -15.430 0.176 22.675 1.00 12.87 N +ATOM 155 CA ILE A 15 -15.898 0.493 21.290 1.00 15.53 C +ATOM 156 C ILE A 15 -17.205 -0.298 20.877 1.00 18.97 C +ATOM 157 O ILE A 15 -17.352 -1.513 21.048 1.00 18.58 O +ATOM 158 CB ILE A 15 -14.683 0.289 20.287 1.00 11.75 C +ATOM 159 CG1 ILE A 15 -14.865 0.767 18.845 1.00 16.54 C +ATOM 160 CG2 ILE A 15 -14.203 -1.165 20.176 1.00 8.01 C +ATOM 161 CD1 ILE A 15 -13.597 0.580 17.968 1.00 8.82 C +ATOM 162 H ILE A 15 -15.304 -0.768 22.981 1.00 15.00 H +ATOM 163 N GLY A 16 -18.222 0.426 20.372 1.00 17.76 N +ATOM 164 CA GLY A 16 -19.516 -0.259 20.088 1.00 19.38 C +ATOM 165 C GLY A 16 -20.301 -1.000 21.233 1.00 24.46 C +ATOM 166 O GLY A 16 -20.991 -1.996 21.018 1.00 24.31 O +ATOM 167 H GLY A 16 -18.033 1.383 20.158 1.00 15.00 H +ATOM 168 N GLY A 17 -20.087 -0.491 22.484 1.00 24.55 N +ATOM 169 CA GLY A 17 -20.430 -1.299 23.661 1.00 24.34 C +ATOM 170 C GLY A 17 -19.445 -2.433 24.070 1.00 27.45 C +ATOM 171 O GLY A 17 -19.508 -2.983 25.156 1.00 29.91 O +ATOM 172 H GLY A 17 -19.559 0.351 22.553 1.00 15.00 H +ATOM 173 N GLN A 18 -18.495 -2.765 23.170 1.00 26.11 N +ATOM 174 CA GLN A 18 -17.478 -3.803 23.456 1.00 20.99 C +ATOM 175 C GLN A 18 -16.203 -3.371 24.218 1.00 15.25 C +ATOM 176 O GLN A 18 -15.635 -2.312 23.997 1.00 11.39 O +ATOM 177 CB GLN A 18 -17.005 -4.489 22.166 1.00 23.80 C +ATOM 178 CG GLN A 18 -18.029 -4.623 21.041 1.00 32.40 C +ATOM 179 CD GLN A 18 -19.152 -5.530 21.478 1.00 38.02 C +ATOM 180 OE1 GLN A 18 -18.938 -6.689 21.796 1.00 37.03 O +ATOM 181 NE2 GLN A 18 -20.364 -4.962 21.485 1.00 39.34 N +ATOM 182 H GLN A 18 -18.474 -2.254 22.318 1.00 15.00 H +ATOM 183 HE21 GLN A 18 -21.093 -5.567 21.790 1.00 15.00 H +ATOM 184 HE22 GLN A 18 -20.563 -4.026 21.197 1.00 15.00 H +ATOM 185 N LEU A 19 -15.782 -4.293 25.086 1.00 11.19 N +ATOM 186 CA LEU A 19 -14.556 -4.231 25.893 1.00 13.09 C +ATOM 187 C LEU A 19 -13.336 -5.013 25.346 1.00 15.36 C +ATOM 188 O LEU A 19 -13.250 -6.240 25.418 1.00 17.95 O +ATOM 189 CB LEU A 19 -14.906 -4.687 27.338 1.00 11.59 C +ATOM 190 CG LEU A 19 -14.624 -3.661 28.457 1.00 12.93 C +ATOM 191 CD1 LEU A 19 -14.946 -2.235 28.030 1.00 11.72 C +ATOM 192 CD2 LEU A 19 -15.342 -3.985 29.758 1.00 11.09 C +ATOM 193 H LEU A 19 -16.371 -5.096 25.148 1.00 15.00 H +ATOM 194 N LYS A 20 -12.370 -4.247 24.790 1.00 14.09 N +ATOM 195 CA LYS A 20 -11.142 -4.882 24.258 1.00 14.64 C +ATOM 196 C LYS A 20 -9.802 -4.451 24.908 1.00 14.53 C +ATOM 197 O LYS A 20 -9.642 -3.401 25.505 1.00 12.98 O +ATOM 198 CB LYS A 20 -11.043 -4.676 22.726 1.00 17.47 C +ATOM 199 CG LYS A 20 -12.017 -5.389 21.788 1.00 19.14 C +ATOM 200 CD LYS A 20 -11.772 -5.048 20.311 1.00 24.53 C +ATOM 201 CE LYS A 20 -11.560 -6.280 19.383 1.00 29.82 C +ATOM 202 NZ LYS A 20 -11.034 -5.893 18.044 1.00 29.67 N +ATOM 203 H LYS A 20 -12.518 -3.255 24.813 1.00 15.00 H +ATOM 204 HZ1 LYS A 20 -11.563 -5.071 17.687 1.00 15.00 H +ATOM 205 HZ2 LYS A 20 -10.029 -5.641 18.136 1.00 15.00 H +ATOM 206 HZ3 LYS A 20 -11.132 -6.685 17.378 1.00 15.00 H +ATOM 207 N GLU A 21 -8.793 -5.297 24.735 1.00 17.16 N +ATOM 208 CA GLU A 21 -7.435 -4.835 25.101 1.00 19.20 C +ATOM 209 C GLU A 21 -6.558 -4.227 23.984 1.00 16.65 C +ATOM 210 O GLU A 21 -6.418 -4.773 22.892 1.00 14.72 O +ATOM 211 CB GLU A 21 -6.673 -5.991 25.757 1.00 27.98 C +ATOM 212 CG GLU A 21 -5.828 -5.575 26.971 1.00 36.72 C +ATOM 213 CD GLU A 21 -6.619 -5.622 28.289 1.00 40.40 C +ATOM 214 OE1 GLU A 21 -7.802 -5.261 28.334 1.00 40.04 O +ATOM 215 OE2 GLU A 21 -6.026 -6.027 29.287 1.00 43.31 O +ATOM 216 H GLU A 21 -8.967 -6.156 24.259 1.00 15.00 H +ATOM 217 N ALA A 22 -5.972 -3.066 24.276 1.00 14.75 N +ATOM 218 CA ALA A 22 -5.100 -2.434 23.260 1.00 11.83 C +ATOM 219 C ALA A 22 -3.705 -1.932 23.759 1.00 9.55 C +ATOM 220 O ALA A 22 -3.453 -1.775 24.948 1.00 7.28 O +ATOM 221 CB ALA A 22 -5.865 -1.280 22.617 1.00 11.78 C +ATOM 222 H ALA A 22 -6.107 -2.677 25.179 1.00 15.00 H +ATOM 223 N LEU A 23 -2.787 -1.711 22.805 1.00 5.96 N +ATOM 224 CA LEU A 23 -1.397 -1.289 23.114 1.00 4.12 C +ATOM 225 C LEU A 23 -1.118 0.146 22.698 1.00 2.00 C +ATOM 226 O LEU A 23 -1.441 0.552 21.586 1.00 2.00 O +ATOM 227 CB LEU A 23 -0.438 -2.253 22.366 1.00 4.90 C +ATOM 228 CG LEU A 23 1.083 -2.186 22.476 1.00 2.00 C +ATOM 229 CD1 LEU A 23 1.571 -2.706 23.809 1.00 7.34 C +ATOM 230 CD2 LEU A 23 1.744 -3.023 21.405 1.00 3.18 C +ATOM 231 H LEU A 23 -3.068 -1.872 21.862 1.00 15.00 H +ATOM 232 N LEU A 24 -0.537 0.896 23.624 1.00 2.00 N +ATOM 233 CA LEU A 24 -0.196 2.267 23.300 1.00 2.00 C +ATOM 234 C LEU A 24 1.124 2.367 22.612 1.00 3.88 C +ATOM 235 O LEU A 24 2.176 2.052 23.152 1.00 6.52 O +ATOM 236 CB LEU A 24 -0.090 3.152 24.536 1.00 9.50 C +ATOM 237 CG LEU A 24 -1.255 3.055 25.535 1.00 15.22 C +ATOM 238 CD1 LEU A 24 -0.973 3.913 26.770 1.00 12.11 C +ATOM 239 CD2 LEU A 24 -2.622 3.353 24.899 1.00 12.26 C +ATOM 240 H LEU A 24 -0.281 0.454 24.486 1.00 15.00 H +ATOM 241 N ASP A 25 1.038 2.790 21.357 1.00 7.69 N +ATOM 242 CA ASP A 25 2.150 2.485 20.441 1.00 7.59 C +ATOM 243 C ASP A 25 2.638 3.731 19.715 1.00 7.44 C +ATOM 244 O ASP A 25 2.305 3.987 18.574 1.00 8.42 O +ATOM 245 CB ASP A 25 1.693 1.332 19.491 1.00 10.29 C +ATOM 246 CG ASP A 25 2.634 0.934 18.354 1.00 14.25 C +ATOM 247 OD1 ASP A 25 3.520 1.687 17.966 1.00 15.67 O +ATOM 248 OD2 ASP A 25 2.465 -0.161 17.838 1.00 16.99 O +ATOM 249 H ASP A 25 0.142 3.095 21.017 1.00 15.00 H +ATOM 250 N THR A 26 3.487 4.495 20.404 1.00 5.41 N +ATOM 251 CA THR A 26 3.974 5.754 19.819 1.00 2.13 C +ATOM 252 C THR A 26 4.681 5.739 18.455 1.00 2.64 C +ATOM 253 O THR A 26 4.739 6.713 17.725 1.00 4.71 O +ATOM 254 CB THR A 26 4.908 6.402 20.819 1.00 3.16 C +ATOM 255 OG1 THR A 26 6.075 5.582 21.010 1.00 10.74 O +ATOM 256 CG2 THR A 26 4.172 6.524 22.144 1.00 6.50 C +ATOM 257 H THR A 26 3.761 4.193 21.320 1.00 15.00 H +ATOM 258 HG1 THR A 26 6.833 6.097 20.712 1.00 15.00 H +ATOM 259 N GLY A 27 5.240 4.582 18.101 1.00 3.99 N +ATOM 260 CA GLY A 27 5.764 4.489 16.717 1.00 5.22 C +ATOM 261 C GLY A 27 4.807 4.080 15.556 1.00 4.61 C +ATOM 262 O GLY A 27 5.169 3.927 14.399 1.00 3.35 O +ATOM 263 H GLY A 27 5.207 3.817 18.736 1.00 15.00 H +ATOM 264 N ALA A 28 3.519 3.982 15.911 1.00 6.91 N +ATOM 265 CA ALA A 28 2.455 3.921 14.904 1.00 3.02 C +ATOM 266 C ALA A 28 1.731 5.256 14.687 1.00 3.42 C +ATOM 267 O ALA A 28 1.156 5.870 15.572 1.00 3.02 O +ATOM 268 CB ALA A 28 1.433 2.831 15.275 1.00 2.00 C +ATOM 269 H ALA A 28 3.297 4.070 16.878 1.00 15.00 H +ATOM 270 N ASP A 29 1.735 5.695 13.417 1.00 3.92 N +ATOM 271 CA ASP A 29 0.961 6.906 13.082 1.00 6.42 C +ATOM 272 C ASP A 29 -0.564 6.870 13.321 1.00 6.90 C +ATOM 273 O ASP A 29 -1.237 7.831 13.680 1.00 7.18 O +ATOM 274 CB ASP A 29 1.214 7.334 11.621 1.00 10.78 C +ATOM 275 CG ASP A 29 2.652 7.723 11.241 1.00 16.60 C +ATOM 276 OD1 ASP A 29 3.473 8.024 12.119 1.00 16.61 O +ATOM 277 OD2 ASP A 29 2.937 7.729 10.035 1.00 19.82 O +ATOM 278 H ASP A 29 2.329 5.189 12.788 1.00 15.00 H +ATOM 279 N ASP A 30 -1.060 5.654 13.068 1.00 10.14 N +ATOM 280 CA ASP A 30 -2.488 5.277 13.093 1.00 9.04 C +ATOM 281 C ASP A 30 -2.819 4.094 14.037 1.00 10.66 C +ATOM 282 O ASP A 30 -1.961 3.353 14.529 1.00 10.32 O +ATOM 283 CB ASP A 30 -3.013 4.874 11.694 1.00 8.49 C +ATOM 284 CG ASP A 30 -2.604 5.771 10.511 1.00 12.48 C +ATOM 285 OD1 ASP A 30 -2.969 6.951 10.471 1.00 13.46 O +ATOM 286 OD2 ASP A 30 -1.929 5.277 9.606 1.00 14.26 O +ATOM 287 H ASP A 30 -0.378 4.955 12.866 1.00 15.00 H +ATOM 288 N THR A 31 -4.147 3.987 14.228 1.00 10.75 N +ATOM 289 CA THR A 31 -4.846 3.005 15.081 1.00 8.58 C +ATOM 290 C THR A 31 -5.458 1.897 14.250 1.00 14.08 C +ATOM 291 O THR A 31 -6.255 2.173 13.366 1.00 17.64 O +ATOM 292 CB THR A 31 -5.964 3.748 15.851 1.00 8.52 C +ATOM 293 OG1 THR A 31 -5.386 4.814 16.619 1.00 5.59 O +ATOM 294 CG2 THR A 31 -6.900 2.920 16.750 1.00 5.14 C +ATOM 295 H THR A 31 -4.696 4.667 13.750 1.00 15.00 H +ATOM 296 HG1 THR A 31 -5.542 5.620 16.140 1.00 15.00 H +ATOM 297 N VAL A 32 -5.041 0.651 14.549 1.00 14.57 N +ATOM 298 CA VAL A 32 -5.394 -0.599 13.818 1.00 11.51 C +ATOM 299 C VAL A 32 -5.834 -1.722 14.783 1.00 12.42 C +ATOM 300 O VAL A 32 -5.219 -2.060 15.809 1.00 9.55 O +ATOM 301 CB VAL A 32 -4.226 -1.172 12.961 1.00 11.77 C +ATOM 302 CG1 VAL A 32 -4.659 -2.391 12.146 1.00 7.51 C +ATOM 303 CG2 VAL A 32 -3.615 -0.156 11.996 1.00 9.56 C +ATOM 304 H VAL A 32 -4.480 0.606 15.379 1.00 15.00 H +ATOM 305 N LEU A 33 -6.996 -2.262 14.399 1.00 8.46 N +ATOM 306 CA LEU A 33 -7.736 -3.086 15.361 1.00 6.71 C +ATOM 307 C LEU A 33 -8.115 -4.411 14.697 1.00 5.60 C +ATOM 308 O LEU A 33 -8.200 -4.467 13.472 1.00 5.00 O +ATOM 309 CB LEU A 33 -8.939 -2.216 15.805 1.00 9.14 C +ATOM 310 CG LEU A 33 -9.079 -1.598 17.233 1.00 11.97 C +ATOM 311 CD1 LEU A 33 -7.885 -0.913 17.897 1.00 8.88 C +ATOM 312 CD2 LEU A 33 -10.185 -0.573 17.172 1.00 15.65 C +ATOM 313 H LEU A 33 -7.396 -1.982 13.525 1.00 15.00 H +ATOM 314 N GLU A 34 -8.299 -5.481 15.493 1.00 6.68 N +ATOM 315 CA GLU A 34 -8.591 -6.789 14.850 1.00 10.45 C +ATOM 316 C GLU A 34 -9.937 -6.870 14.168 1.00 11.56 C +ATOM 317 O GLU A 34 -10.780 -6.017 14.371 1.00 13.54 O +ATOM 318 CB GLU A 34 -8.470 -7.969 15.820 1.00 14.09 C +ATOM 319 CG GLU A 34 -7.056 -8.084 16.443 1.00 24.30 C +ATOM 320 CD GLU A 34 -7.025 -8.905 17.749 1.00 33.54 C +ATOM 321 OE1 GLU A 34 -8.068 -9.169 18.379 1.00 35.23 O +ATOM 322 OE2 GLU A 34 -5.919 -9.262 18.145 1.00 34.97 O +ATOM 323 H GLU A 34 -8.257 -5.324 16.478 1.00 15.00 H +ATOM 324 N GLU A 35 -10.144 -7.918 13.360 1.00 15.87 N +ATOM 325 CA GLU A 35 -11.484 -8.118 12.720 1.00 20.76 C +ATOM 326 C GLU A 35 -12.751 -7.880 13.549 1.00 19.68 C +ATOM 327 O GLU A 35 -13.089 -8.704 14.391 1.00 23.35 O +ATOM 328 CB GLU A 35 -11.714 -9.549 12.214 1.00 20.31 C +ATOM 329 CG GLU A 35 -11.549 -9.697 10.718 1.00 30.20 C +ATOM 330 CD GLU A 35 -12.383 -8.701 9.949 1.00 39.71 C +ATOM 331 OE1 GLU A 35 -13.609 -8.709 10.089 1.00 43.68 O +ATOM 332 OE2 GLU A 35 -11.784 -7.927 9.198 1.00 46.22 O +ATOM 333 H GLU A 35 -9.364 -8.507 13.177 1.00 15.00 H +ATOM 334 N MET A 36 -13.447 -6.776 13.230 1.00 13.95 N +ATOM 335 CA MET A 36 -14.799 -6.605 13.769 1.00 10.73 C +ATOM 336 C MET A 36 -15.834 -5.918 12.828 1.00 13.63 C +ATOM 337 O MET A 36 -15.547 -5.316 11.794 1.00 11.97 O +ATOM 338 CB MET A 36 -14.754 -5.925 15.136 1.00 6.21 C +ATOM 339 CG MET A 36 -14.475 -4.427 14.916 1.00 14.27 C +ATOM 340 SD MET A 36 -14.218 -3.469 16.396 1.00 15.34 S +ATOM 341 CE MET A 36 -15.640 -3.903 17.405 1.00 13.96 C +ATOM 342 H MET A 36 -13.002 -6.089 12.656 1.00 15.00 H +ATOM 343 N ASN A 37 -17.086 -6.053 13.291 1.00 11.98 N +ATOM 344 CA ASN A 37 -18.179 -5.371 12.623 1.00 13.42 C +ATOM 345 C ASN A 37 -18.578 -4.047 13.255 1.00 16.43 C +ATOM 346 O ASN A 37 -19.012 -3.954 14.394 1.00 16.51 O +ATOM 347 CB ASN A 37 -19.375 -6.301 12.537 1.00 16.24 C +ATOM 348 CG ASN A 37 -18.994 -7.301 11.471 1.00 23.68 C +ATOM 349 OD1 ASN A 37 -18.624 -6.954 10.357 1.00 32.36 O +ATOM 350 ND2 ASN A 37 -19.029 -8.579 11.848 1.00 18.92 N +ATOM 351 H ASN A 37 -17.210 -6.545 14.147 1.00 15.00 H +ATOM 352 HD21 ASN A 37 -18.634 -9.172 11.152 1.00 15.00 H +ATOM 353 HD22 ASN A 37 -19.424 -8.895 12.704 1.00 15.00 H +ATOM 354 N LEU A 38 -18.379 -3.018 12.440 1.00 16.56 N +ATOM 355 CA LEU A 38 -18.704 -1.681 12.902 1.00 15.78 C +ATOM 356 C LEU A 38 -19.693 -1.009 11.938 1.00 19.85 C +ATOM 357 O LEU A 38 -19.680 -1.251 10.724 1.00 20.78 O +ATOM 358 CB LEU A 38 -17.348 -0.970 13.021 1.00 14.49 C +ATOM 359 CG LEU A 38 -16.858 -0.246 14.307 1.00 8.64 C +ATOM 360 CD1 LEU A 38 -17.074 -0.915 15.666 1.00 5.75 C +ATOM 361 CD2 LEU A 38 -15.366 -0.009 14.154 1.00 5.18 C +ATOM 362 H LEU A 38 -17.966 -3.206 11.549 1.00 15.00 H +ATOM 363 N PRO A 39 -20.594 -0.180 12.534 1.00 22.42 N +ATOM 364 CA PRO A 39 -21.611 0.588 11.771 1.00 26.77 C +ATOM 365 C PRO A 39 -21.130 1.539 10.665 1.00 29.54 C +ATOM 366 O PRO A 39 -20.396 2.503 10.868 1.00 29.99 O +ATOM 367 CB PRO A 39 -22.332 1.421 12.823 1.00 24.85 C +ATOM 368 CG PRO A 39 -22.072 0.681 14.122 1.00 28.76 C +ATOM 369 CD PRO A 39 -20.699 0.052 13.959 1.00 21.86 C +ATOM 370 N GLY A 40 -21.657 1.274 9.478 1.00 28.51 N +ATOM 371 CA GLY A 40 -21.516 2.378 8.526 1.00 28.87 C +ATOM 372 C GLY A 40 -20.618 2.162 7.311 1.00 30.87 C +ATOM 373 O GLY A 40 -20.231 1.070 6.911 1.00 29.78 O +ATOM 374 H GLY A 40 -22.057 0.383 9.286 1.00 15.00 H +ATOM 375 N LYS A 41 -20.343 3.293 6.680 1.00 33.12 N +ATOM 376 CA LYS A 41 -19.625 3.137 5.415 1.00 37.91 C +ATOM 377 C LYS A 41 -18.101 3.232 5.504 1.00 38.30 C +ATOM 378 O LYS A 41 -17.526 4.054 6.207 1.00 42.40 O +ATOM 379 CB LYS A 41 -20.195 4.083 4.341 1.00 41.89 C +ATOM 380 CG LYS A 41 -21.035 3.347 3.297 1.00 42.36 C +ATOM 381 CD LYS A 41 -20.669 3.854 1.902 1.00 48.74 C +ATOM 382 CE LYS A 41 -21.210 3.011 0.734 1.00 51.48 C +ATOM 383 NZ LYS A 41 -20.639 3.508 -0.530 1.00 50.33 N +ATOM 384 H LYS A 41 -20.527 4.159 7.137 1.00 15.00 H +ATOM 385 HZ1 LYS A 41 -20.796 4.534 -0.598 1.00 15.00 H +ATOM 386 HZ2 LYS A 41 -19.617 3.316 -0.550 1.00 15.00 H +ATOM 387 HZ3 LYS A 41 -21.094 3.036 -1.338 1.00 15.00 H +ATOM 388 N TRP A 42 -17.466 2.327 4.774 1.00 34.90 N +ATOM 389 CA TRP A 42 -16.020 2.225 4.935 1.00 30.92 C +ATOM 390 C TRP A 42 -15.259 2.241 3.615 1.00 33.72 C +ATOM 391 O TRP A 42 -15.677 1.739 2.572 1.00 35.04 O +ATOM 392 CB TRP A 42 -15.640 0.985 5.734 1.00 24.59 C +ATOM 393 CG TRP A 42 -16.258 -0.178 5.014 1.00 26.07 C +ATOM 394 CD1 TRP A 42 -17.588 -0.603 5.142 1.00 27.36 C +ATOM 395 CD2 TRP A 42 -15.682 -1.014 3.985 1.00 28.61 C +ATOM 396 NE1 TRP A 42 -17.863 -1.611 4.282 1.00 31.74 N +ATOM 397 CE2 TRP A 42 -16.714 -1.914 3.550 1.00 31.16 C +ATOM 398 CE3 TRP A 42 -14.401 -1.100 3.396 1.00 28.02 C +ATOM 399 CZ2 TRP A 42 -16.443 -2.867 2.537 1.00 24.44 C +ATOM 400 CZ3 TRP A 42 -14.145 -2.056 2.386 1.00 22.00 C +ATOM 401 CH2 TRP A 42 -15.154 -2.938 1.967 1.00 21.98 C +ATOM 402 H TRP A 42 -17.981 1.727 4.167 1.00 15.00 H +ATOM 403 HE1 TRP A 42 -18.729 -2.063 4.206 1.00 15.00 H +ATOM 404 N LYS A 43 -14.085 2.847 3.741 1.00 32.75 N +ATOM 405 CA LYS A 43 -13.177 2.907 2.604 1.00 30.62 C +ATOM 406 C LYS A 43 -12.023 1.867 2.694 1.00 27.14 C +ATOM 407 O LYS A 43 -11.369 1.726 3.716 1.00 22.53 O +ATOM 408 CB LYS A 43 -12.716 4.372 2.591 1.00 33.09 C +ATOM 409 CG LYS A 43 -11.786 4.732 1.446 1.00 41.34 C +ATOM 410 CD LYS A 43 -10.974 5.998 1.713 1.00 49.18 C +ATOM 411 CE LYS A 43 -9.514 5.868 1.216 1.00 54.01 C +ATOM 412 NZ LYS A 43 -8.786 4.797 1.932 1.00 50.64 N +ATOM 413 H LYS A 43 -13.846 3.198 4.649 1.00 15.00 H +ATOM 414 HZ1 LYS A 43 -8.763 5.005 2.951 1.00 15.00 H +ATOM 415 HZ2 LYS A 43 -9.264 3.887 1.778 1.00 15.00 H +ATOM 416 HZ3 LYS A 43 -7.812 4.735 1.574 1.00 15.00 H +ATOM 417 N PRO A 44 -11.769 1.125 1.599 1.00 23.46 N +ATOM 418 CA PRO A 44 -10.508 0.364 1.498 1.00 23.08 C +ATOM 419 C PRO A 44 -9.215 1.173 1.381 1.00 22.15 C +ATOM 420 O PRO A 44 -9.090 2.205 0.739 1.00 18.72 O +ATOM 421 CB PRO A 44 -10.712 -0.506 0.266 1.00 23.78 C +ATOM 422 CG PRO A 44 -11.689 0.298 -0.581 1.00 24.22 C +ATOM 423 CD PRO A 44 -12.609 0.980 0.436 1.00 23.63 C +ATOM 424 N LYS A 45 -8.216 0.598 2.050 1.00 25.28 N +ATOM 425 CA LYS A 45 -6.884 1.223 2.149 1.00 23.40 C +ATOM 426 C LYS A 45 -5.758 0.172 2.280 1.00 20.00 C +ATOM 427 O LYS A 45 -5.897 -0.785 3.026 1.00 20.10 O +ATOM 428 CB LYS A 45 -6.924 2.167 3.363 1.00 21.78 C +ATOM 429 CG LYS A 45 -5.932 3.322 3.377 1.00 24.75 C +ATOM 430 CD LYS A 45 -5.897 3.959 4.769 1.00 35.26 C +ATOM 431 CE LYS A 45 -5.082 5.271 4.942 1.00 38.29 C +ATOM 432 NZ LYS A 45 -5.054 5.680 6.371 1.00 38.89 N +ATOM 433 H LYS A 45 -8.468 -0.179 2.630 1.00 15.00 H +ATOM 434 HZ1 LYS A 45 -4.624 4.919 6.935 1.00 15.00 H +ATOM 435 HZ2 LYS A 45 -4.492 6.549 6.476 1.00 15.00 H +ATOM 436 HZ3 LYS A 45 -6.024 5.850 6.706 1.00 15.00 H +ATOM 437 N MET A 46 -4.644 0.367 1.567 1.00 20.42 N +ATOM 438 CA MET A 46 -3.404 -0.401 1.915 1.00 22.45 C +ATOM 439 C MET A 46 -2.345 0.337 2.775 1.00 22.01 C +ATOM 440 O MET A 46 -1.871 1.427 2.447 1.00 22.84 O +ATOM 441 CB MET A 46 -2.621 -0.857 0.685 1.00 21.43 C +ATOM 442 CG MET A 46 -3.433 -1.507 -0.429 1.00 26.00 C +ATOM 443 SD MET A 46 -3.572 -3.280 -0.248 1.00 33.71 S +ATOM 444 CE MET A 46 -1.806 -3.607 -0.201 1.00 33.67 C +ATOM 445 H MET A 46 -4.635 1.130 0.924 1.00 15.00 H +ATOM 446 N ILE A 47 -1.967 -0.307 3.889 1.00 19.66 N +ATOM 447 CA ILE A 47 -0.898 0.272 4.742 1.00 13.85 C +ATOM 448 C ILE A 47 0.461 -0.453 4.862 1.00 10.43 C +ATOM 449 O ILE A 47 0.579 -1.641 5.090 1.00 13.68 O +ATOM 450 CB ILE A 47 -1.466 0.587 6.123 1.00 13.67 C +ATOM 451 CG1 ILE A 47 -1.712 -0.683 6.942 1.00 10.96 C +ATOM 452 CG2 ILE A 47 -2.734 1.446 5.944 1.00 9.75 C +ATOM 453 CD1 ILE A 47 -1.279 -0.564 8.399 1.00 9.43 C +ATOM 454 H ILE A 47 -2.401 -1.189 4.069 1.00 15.00 H +ATOM 455 N GLY A 48 1.541 0.287 4.685 1.00 12.48 N +ATOM 456 CA GLY A 48 2.810 -0.455 4.774 1.00 10.79 C +ATOM 457 C GLY A 48 3.501 -0.450 6.124 1.00 8.62 C +ATOM 458 O GLY A 48 3.690 0.611 6.685 1.00 10.71 O +ATOM 459 H GLY A 48 1.467 1.275 4.566 1.00 15.00 H +ATOM 460 N GLY A 49 3.872 -1.638 6.630 1.00 9.15 N +ATOM 461 CA GLY A 49 4.667 -1.717 7.878 1.00 8.64 C +ATOM 462 C GLY A 49 6.032 -2.371 7.671 1.00 13.08 C +ATOM 463 O GLY A 49 6.401 -2.675 6.548 1.00 11.27 O +ATOM 464 H GLY A 49 3.656 -2.448 6.091 1.00 15.00 H +ATOM 465 N ILE A 50 6.824 -2.604 8.737 1.00 16.21 N +ATOM 466 CA ILE A 50 8.168 -3.023 8.290 1.00 18.38 C +ATOM 467 C ILE A 50 8.324 -4.364 7.545 1.00 19.29 C +ATOM 468 O ILE A 50 9.159 -4.511 6.670 1.00 21.57 O +ATOM 469 CB ILE A 50 9.340 -2.791 9.305 1.00 19.61 C +ATOM 470 CG1 ILE A 50 9.950 -4.057 9.888 1.00 21.42 C +ATOM 471 CG2 ILE A 50 9.056 -1.788 10.438 1.00 13.44 C +ATOM 472 CD1 ILE A 50 11.321 -3.759 10.485 1.00 27.01 C +ATOM 473 H ILE A 50 6.487 -2.493 9.676 1.00 15.00 H +ATOM 474 N GLY A 51 7.463 -5.341 7.897 1.00 19.71 N +ATOM 475 CA GLY A 51 7.553 -6.613 7.154 1.00 14.98 C +ATOM 476 C GLY A 51 6.710 -6.733 5.871 1.00 14.89 C +ATOM 477 O GLY A 51 6.612 -7.796 5.302 1.00 15.83 O +ATOM 478 H GLY A 51 6.725 -5.156 8.547 1.00 15.00 H +ATOM 479 N GLY A 52 6.075 -5.619 5.421 1.00 18.52 N +ATOM 480 CA GLY A 52 5.285 -5.622 4.169 1.00 13.59 C +ATOM 481 C GLY A 52 3.992 -4.783 4.145 1.00 13.84 C +ATOM 482 O GLY A 52 3.774 -3.944 5.001 1.00 14.07 O +ATOM 483 H GLY A 52 6.253 -4.766 5.912 1.00 15.00 H +ATOM 484 N PHE A 53 3.129 -5.045 3.137 1.00 15.75 N +ATOM 485 CA PHE A 53 1.825 -4.369 2.984 1.00 17.32 C +ATOM 486 C PHE A 53 0.629 -5.087 3.565 1.00 23.07 C +ATOM 487 O PHE A 53 0.349 -6.209 3.169 1.00 29.18 O +ATOM 488 CB PHE A 53 1.380 -4.225 1.535 1.00 15.75 C +ATOM 489 CG PHE A 53 1.930 -2.972 0.914 1.00 17.91 C +ATOM 490 CD1 PHE A 53 1.601 -1.710 1.440 1.00 23.67 C +ATOM 491 CD2 PHE A 53 2.811 -3.091 -0.166 1.00 21.23 C +ATOM 492 CE1 PHE A 53 2.265 -0.559 0.964 1.00 25.07 C +ATOM 493 CE2 PHE A 53 3.469 -1.951 -0.659 1.00 24.15 C +ATOM 494 CZ PHE A 53 3.232 -0.704 -0.047 1.00 26.52 C +ATOM 495 H PHE A 53 3.394 -5.798 2.536 1.00 15.00 H +ATOM 496 N ILE A 54 -0.129 -4.404 4.444 1.00 22.84 N +ATOM 497 CA ILE A 54 -1.485 -4.944 4.682 1.00 19.56 C +ATOM 498 C ILE A 54 -2.705 -4.183 4.103 1.00 20.37 C +ATOM 499 O ILE A 54 -2.698 -3.007 3.755 1.00 21.02 O +ATOM 500 CB ILE A 54 -1.731 -5.333 6.163 1.00 18.04 C +ATOM 501 CG1 ILE A 54 -1.860 -4.152 7.112 1.00 14.47 C +ATOM 502 CG2 ILE A 54 -0.682 -6.319 6.686 1.00 12.60 C +ATOM 503 CD1 ILE A 54 -2.069 -4.596 8.565 1.00 17.81 C +ATOM 504 H ILE A 54 0.185 -3.510 4.767 1.00 15.00 H +ATOM 505 N LYS A 55 -3.800 -4.939 4.016 1.00 19.34 N +ATOM 506 CA LYS A 55 -5.043 -4.305 3.566 1.00 18.48 C +ATOM 507 C LYS A 55 -6.107 -4.126 4.665 1.00 17.27 C +ATOM 508 O LYS A 55 -6.276 -4.956 5.550 1.00 14.14 O +ATOM 509 CB LYS A 55 -5.582 -5.052 2.347 1.00 22.23 C +ATOM 510 CG LYS A 55 -6.899 -4.551 1.755 1.00 33.21 C +ATOM 511 CD LYS A 55 -7.404 -5.499 0.663 1.00 43.72 C +ATOM 512 CE LYS A 55 -8.898 -5.297 0.373 1.00 50.72 C +ATOM 513 NZ LYS A 55 -9.336 -6.204 -0.702 1.00 52.98 N +ATOM 514 H LYS A 55 -3.763 -5.884 4.331 1.00 15.00 H +ATOM 515 HZ1 LYS A 55 -9.059 -7.180 -0.474 1.00 15.00 H +ATOM 516 HZ2 LYS A 55 -10.370 -6.152 -0.805 1.00 15.00 H +ATOM 517 HZ3 LYS A 55 -8.888 -5.919 -1.596 1.00 15.00 H +ATOM 518 N VAL A 56 -6.764 -2.942 4.573 1.00 18.67 N +ATOM 519 CA VAL A 56 -7.550 -2.360 5.673 1.00 12.05 C +ATOM 520 C VAL A 56 -8.917 -1.786 5.308 1.00 8.82 C +ATOM 521 O VAL A 56 -9.168 -1.353 4.196 1.00 11.63 O +ATOM 522 CB VAL A 56 -6.603 -1.392 6.391 1.00 7.83 C +ATOM 523 CG1 VAL A 56 -6.834 0.091 6.224 1.00 2.00 C +ATOM 524 CG2 VAL A 56 -6.395 -1.903 7.799 1.00 6.80 C +ATOM 525 H VAL A 56 -6.551 -2.385 3.770 1.00 15.00 H +ATOM 526 N ARG A 57 -9.815 -1.814 6.286 1.00 10.78 N +ATOM 527 CA ARG A 57 -11.066 -1.048 6.164 1.00 8.48 C +ATOM 528 C ARG A 57 -11.091 0.197 7.039 1.00 8.76 C +ATOM 529 O ARG A 57 -11.111 0.145 8.266 1.00 8.67 O +ATOM 530 CB ARG A 57 -12.279 -1.893 6.531 1.00 7.92 C +ATOM 531 CG ARG A 57 -12.585 -3.018 5.549 1.00 9.23 C +ATOM 532 CD ARG A 57 -13.825 -3.819 5.947 1.00 12.88 C +ATOM 533 NE ARG A 57 -13.522 -4.972 6.797 1.00 19.41 N +ATOM 534 CZ ARG A 57 -14.057 -5.084 8.049 1.00 28.57 C +ATOM 535 NH1 ARG A 57 -14.670 -4.055 8.653 1.00 29.23 N +ATOM 536 NH2 ARG A 57 -14.002 -6.251 8.702 1.00 25.99 N +ATOM 537 H ARG A 57 -9.580 -2.337 7.110 1.00 15.00 H +ATOM 538 HE ARG A 57 -13.012 -5.747 6.424 1.00 15.00 H +ATOM 539 HH11 ARG A 57 -14.734 -3.165 8.198 1.00 15.00 H +ATOM 540 HH12 ARG A 57 -15.067 -4.176 9.562 1.00 15.00 H +ATOM 541 HH21 ARG A 57 -13.559 -7.042 8.279 1.00 15.00 H +ATOM 542 HH22 ARG A 57 -14.403 -6.332 9.613 1.00 15.00 H +ATOM 543 N GLN A 58 -11.083 1.339 6.349 1.00 9.36 N +ATOM 544 CA GLN A 58 -11.207 2.635 7.013 1.00 7.13 C +ATOM 545 C GLN A 58 -12.595 3.074 7.512 1.00 7.78 C +ATOM 546 O GLN A 58 -13.454 3.367 6.691 1.00 9.82 O +ATOM 547 CB GLN A 58 -10.584 3.683 6.087 1.00 9.03 C +ATOM 548 CG GLN A 58 -10.344 5.049 6.766 1.00 15.66 C +ATOM 549 CD GLN A 58 -9.510 5.977 5.891 1.00 16.91 C +ATOM 550 OE1 GLN A 58 -9.023 5.669 4.822 1.00 22.25 O +ATOM 551 NE2 GLN A 58 -9.320 7.175 6.380 1.00 13.90 N +ATOM 552 H GLN A 58 -10.980 1.249 5.365 1.00 15.00 H +ATOM 553 HE21 GLN A 58 -8.751 7.678 5.735 1.00 15.00 H +ATOM 554 HE22 GLN A 58 -9.668 7.526 7.238 1.00 15.00 H +ATOM 555 N TYR A 59 -12.765 3.179 8.860 1.00 4.58 N +ATOM 556 CA TYR A 59 -13.942 3.885 9.422 1.00 5.07 C +ATOM 557 C TYR A 59 -13.682 5.245 10.081 1.00 7.84 C +ATOM 558 O TYR A 59 -12.843 5.379 10.961 1.00 10.41 O +ATOM 559 CB TYR A 59 -14.720 3.072 10.477 1.00 5.28 C +ATOM 560 CG TYR A 59 -15.178 1.717 9.985 1.00 7.61 C +ATOM 561 CD1 TYR A 59 -16.429 1.595 9.367 1.00 7.43 C +ATOM 562 CD2 TYR A 59 -14.333 0.601 10.167 1.00 15.35 C +ATOM 563 CE1 TYR A 59 -16.870 0.332 8.951 1.00 10.12 C +ATOM 564 CE2 TYR A 59 -14.755 -0.666 9.736 1.00 16.82 C +ATOM 565 CZ TYR A 59 -16.046 -0.793 9.181 1.00 16.20 C +ATOM 566 OH TYR A 59 -16.537 -2.052 8.909 1.00 15.62 O +ATOM 567 H TYR A 59 -12.060 2.784 9.452 1.00 15.00 H +ATOM 568 HH TYR A 59 -17.463 -1.979 8.709 1.00 15.00 H +ATOM 569 N ASP A 60 -14.420 6.280 9.634 1.00 8.33 N +ATOM 570 CA ASP A 60 -14.201 7.632 10.191 1.00 8.94 C +ATOM 571 C ASP A 60 -15.146 8.076 11.297 1.00 12.12 C +ATOM 572 O ASP A 60 -16.218 7.526 11.443 1.00 12.98 O +ATOM 573 CB ASP A 60 -14.214 8.715 9.106 1.00 7.49 C +ATOM 574 CG ASP A 60 -13.268 8.367 7.959 1.00 11.05 C +ATOM 575 OD1 ASP A 60 -12.124 7.999 8.231 1.00 19.89 O +ATOM 576 OD2 ASP A 60 -13.668 8.458 6.796 1.00 11.72 O +ATOM 577 H ASP A 60 -15.187 6.059 9.035 1.00 15.00 H +ATOM 578 N GLN A 61 -14.742 9.086 12.089 1.00 13.98 N +ATOM 579 CA GLN A 61 -15.664 9.514 13.179 1.00 16.08 C +ATOM 580 C GLN A 61 -16.363 8.514 14.188 1.00 14.69 C +ATOM 581 O GLN A 61 -17.532 8.604 14.552 1.00 13.55 O +ATOM 582 CB GLN A 61 -16.653 10.548 12.637 1.00 19.49 C +ATOM 583 CG GLN A 61 -16.031 11.796 11.980 1.00 30.71 C +ATOM 584 CD GLN A 61 -15.203 12.627 12.959 1.00 36.70 C +ATOM 585 OE1 GLN A 61 -15.341 12.589 14.170 1.00 40.08 O +ATOM 586 NE2 GLN A 61 -14.260 13.384 12.397 1.00 36.53 N +ATOM 587 H GLN A 61 -13.853 9.505 11.941 1.00 15.00 H +ATOM 588 HE21 GLN A 61 -13.744 13.870 13.098 1.00 15.00 H +ATOM 589 HE22 GLN A 61 -14.115 13.472 11.420 1.00 15.00 H +ATOM 590 N ILE A 62 -15.544 7.560 14.664 1.00 10.58 N +ATOM 591 CA ILE A 62 -15.963 6.587 15.673 1.00 8.91 C +ATOM 592 C ILE A 62 -15.545 6.958 17.114 1.00 12.94 C +ATOM 593 O ILE A 62 -14.431 7.393 17.403 1.00 10.33 O +ATOM 594 CB ILE A 62 -15.376 5.225 15.295 1.00 4.78 C +ATOM 595 CG1 ILE A 62 -15.670 4.782 13.852 1.00 5.50 C +ATOM 596 CG2 ILE A 62 -15.760 4.140 16.303 1.00 2.00 C +ATOM 597 CD1 ILE A 62 -17.080 4.296 13.470 1.00 6.02 C +ATOM 598 H ILE A 62 -14.604 7.557 14.327 1.00 15.00 H +ATOM 599 N PRO A 63 -16.523 6.806 18.041 1.00 14.35 N +ATOM 600 CA PRO A 63 -16.248 7.063 19.462 1.00 11.42 C +ATOM 601 C PRO A 63 -15.550 5.916 20.180 1.00 13.82 C +ATOM 602 O PRO A 63 -16.004 4.771 20.218 1.00 13.36 O +ATOM 603 CB PRO A 63 -17.636 7.378 20.025 1.00 7.57 C +ATOM 604 CG PRO A 63 -18.554 7.567 18.809 1.00 9.23 C +ATOM 605 CD PRO A 63 -17.942 6.610 17.786 1.00 14.61 C +ATOM 606 N VAL A 64 -14.379 6.277 20.750 1.00 12.69 N +ATOM 607 CA VAL A 64 -13.736 5.312 21.632 1.00 9.70 C +ATOM 608 C VAL A 64 -13.381 5.801 23.031 1.00 8.20 C +ATOM 609 O VAL A 64 -13.052 6.949 23.305 1.00 8.01 O +ATOM 610 CB VAL A 64 -12.654 4.392 20.936 1.00 9.79 C +ATOM 611 CG1 VAL A 64 -12.700 4.364 19.396 1.00 2.00 C +ATOM 612 CG2 VAL A 64 -11.241 4.495 21.474 1.00 12.10 C +ATOM 613 H VAL A 64 -14.000 7.170 20.528 1.00 15.00 H +ATOM 614 N GLU A 65 -13.505 4.868 23.955 1.00 7.36 N +ATOM 615 CA GLU A 65 -12.972 5.193 25.262 1.00 8.29 C +ATOM 616 C GLU A 65 -11.712 4.464 25.650 1.00 8.72 C +ATOM 617 O GLU A 65 -11.632 3.239 25.692 1.00 7.20 O +ATOM 618 CB GLU A 65 -14.009 4.958 26.331 1.00 16.21 C +ATOM 619 CG GLU A 65 -15.173 5.917 26.227 1.00 28.95 C +ATOM 620 CD GLU A 65 -16.036 5.762 27.457 1.00 42.00 C +ATOM 621 OE1 GLU A 65 -15.655 6.281 28.515 1.00 41.15 O +ATOM 622 OE2 GLU A 65 -17.086 5.118 27.336 1.00 47.92 O +ATOM 623 H GLU A 65 -13.913 3.986 23.705 1.00 15.00 H +ATOM 624 N ILE A 66 -10.718 5.287 25.964 1.00 12.31 N +ATOM 625 CA ILE A 66 -9.424 4.746 26.428 1.00 15.55 C +ATOM 626 C ILE A 66 -9.134 5.185 27.859 1.00 17.26 C +ATOM 627 O ILE A 66 -8.955 6.366 28.160 1.00 14.67 O +ATOM 628 CB ILE A 66 -8.240 5.161 25.497 1.00 14.67 C +ATOM 629 CG1 ILE A 66 -8.601 5.198 24.012 1.00 14.16 C +ATOM 630 CG2 ILE A 66 -7.004 4.253 25.635 1.00 12.13 C +ATOM 631 CD1 ILE A 66 -7.499 5.896 23.204 1.00 12.50 C +ATOM 632 H ILE A 66 -10.882 6.267 25.831 1.00 15.00 H +ATOM 633 N CYS A 67 -9.142 4.196 28.776 1.00 20.80 N +ATOM 634 CA CYS A 67 -8.903 4.595 30.199 1.00 24.96 C +ATOM 635 C CYS A 67 -9.762 5.707 30.862 1.00 25.05 C +ATOM 636 O CYS A 67 -9.280 6.561 31.606 1.00 25.64 O +ATOM 637 CB CYS A 67 -7.455 5.015 30.442 1.00 24.85 C +ATOM 638 SG CYS A 67 -6.469 3.587 30.789 1.00 34.14 S +ATOM 639 H CYS A 67 -9.210 3.247 28.455 1.00 15.00 H +ATOM 640 N GLY A 68 -11.058 5.710 30.508 1.00 22.38 N +ATOM 641 CA GLY A 68 -11.856 6.851 30.987 1.00 23.78 C +ATOM 642 C GLY A 68 -11.771 8.182 30.210 1.00 25.98 C +ATOM 643 O GLY A 68 -12.465 9.153 30.491 1.00 30.44 O +ATOM 644 H GLY A 68 -11.411 5.002 29.905 1.00 15.00 H +ATOM 645 N HIS A 69 -10.906 8.176 29.182 1.00 22.38 N +ATOM 646 CA HIS A 69 -10.885 9.341 28.308 1.00 19.25 C +ATOM 647 C HIS A 69 -11.555 9.024 27.002 1.00 19.72 C +ATOM 648 O HIS A 69 -11.320 7.998 26.375 1.00 21.73 O +ATOM 649 CB HIS A 69 -9.464 9.853 28.056 1.00 20.58 C +ATOM 650 CG HIS A 69 -8.777 10.135 29.370 1.00 24.61 C +ATOM 651 ND1 HIS A 69 -8.210 9.190 30.156 1.00 27.85 N +ATOM 652 CD2 HIS A 69 -8.662 11.363 30.018 1.00 25.43 C +ATOM 653 CE1 HIS A 69 -7.748 9.797 31.284 1.00 24.14 C +ATOM 654 NE2 HIS A 69 -8.034 11.130 31.196 1.00 22.87 N +ATOM 655 H HIS A 69 -10.316 7.394 29.003 1.00 15.00 H +ATOM 656 HD1 HIS A 69 -8.149 8.233 29.977 1.00 15.00 H +ATOM 657 N LYS A 70 -12.450 9.933 26.649 1.00 19.65 N +ATOM 658 CA LYS A 70 -13.221 9.826 25.406 1.00 17.22 C +ATOM 659 C LYS A 70 -12.507 10.406 24.163 1.00 15.83 C +ATOM 660 O LYS A 70 -11.947 11.489 24.204 1.00 15.38 O +ATOM 661 CB LYS A 70 -14.508 10.605 25.650 1.00 20.19 C +ATOM 662 CG LYS A 70 -15.789 9.845 25.956 1.00 30.72 C +ATOM 663 CD LYS A 70 -16.197 9.005 24.735 1.00 39.08 C +ATOM 664 CE LYS A 70 -16.223 9.752 23.395 1.00 39.55 C +ATOM 665 NZ LYS A 70 -15.774 8.786 22.393 1.00 38.04 N +ATOM 666 H LYS A 70 -12.475 10.764 27.198 1.00 15.00 H +ATOM 667 HZ1 LYS A 70 -14.814 8.468 22.636 1.00 15.00 H +ATOM 668 HZ2 LYS A 70 -16.418 7.970 22.384 1.00 15.00 H +ATOM 669 HZ3 LYS A 70 -15.765 9.237 21.456 1.00 15.00 H +ATOM 670 N ALA A 71 -12.581 9.669 23.053 1.00 14.11 N +ATOM 671 CA ALA A 71 -12.049 10.164 21.785 1.00 9.65 C +ATOM 672 C ALA A 71 -12.950 9.871 20.542 1.00 14.05 C +ATOM 673 O ALA A 71 -13.774 8.960 20.525 1.00 17.33 O +ATOM 674 CB ALA A 71 -10.691 9.503 21.588 1.00 13.01 C +ATOM 675 H ALA A 71 -12.986 8.761 23.141 1.00 15.00 H +ATOM 676 N ILE A 72 -12.793 10.673 19.468 1.00 12.13 N +ATOM 677 CA ILE A 72 -13.614 10.476 18.259 1.00 7.59 C +ATOM 678 C ILE A 72 -12.785 10.549 16.968 1.00 7.29 C +ATOM 679 O ILE A 72 -12.084 11.503 16.658 1.00 7.41 O +ATOM 680 CB ILE A 72 -14.848 11.451 18.212 1.00 7.82 C +ATOM 681 CG1 ILE A 72 -15.644 11.511 19.533 1.00 6.92 C +ATOM 682 CG2 ILE A 72 -15.821 11.024 17.111 1.00 2.99 C +ATOM 683 CD1 ILE A 72 -16.810 12.505 19.598 1.00 7.31 C +ATOM 684 H ILE A 72 -12.094 11.391 19.558 1.00 15.00 H +ATOM 685 N GLY A 73 -12.812 9.459 16.216 1.00 6.85 N +ATOM 686 CA GLY A 73 -11.802 9.477 15.165 1.00 3.66 C +ATOM 687 C GLY A 73 -11.808 8.290 14.226 1.00 5.70 C +ATOM 688 O GLY A 73 -12.670 7.431 14.296 1.00 5.13 O +ATOM 689 H GLY A 73 -13.337 8.653 16.494 1.00 15.00 H +ATOM 690 N THR A 74 -10.814 8.304 13.326 1.00 4.83 N +ATOM 691 CA THR A 74 -10.557 7.175 12.406 1.00 6.42 C +ATOM 692 C THR A 74 -9.927 5.876 12.993 1.00 8.54 C +ATOM 693 O THR A 74 -8.938 5.859 13.741 1.00 11.09 O +ATOM 694 CB THR A 74 -9.720 7.753 11.231 1.00 9.90 C +ATOM 695 OG1 THR A 74 -10.423 8.883 10.688 1.00 6.69 O +ATOM 696 CG2 THR A 74 -9.271 6.796 10.104 1.00 9.55 C +ATOM 697 H THR A 74 -10.187 9.084 13.351 1.00 15.00 H +ATOM 698 HG1 THR A 74 -11.146 8.537 10.185 1.00 15.00 H +ATOM 699 N VAL A 75 -10.581 4.751 12.619 1.00 7.45 N +ATOM 700 CA VAL A 75 -10.064 3.424 12.999 1.00 3.64 C +ATOM 701 C VAL A 75 -10.002 2.529 11.798 1.00 5.50 C +ATOM 702 O VAL A 75 -10.908 2.484 10.966 1.00 6.60 O +ATOM 703 CB VAL A 75 -10.751 2.669 14.181 1.00 2.00 C +ATOM 704 CG1 VAL A 75 -10.913 3.535 15.429 1.00 2.24 C +ATOM 705 CG2 VAL A 75 -12.074 2.028 13.818 1.00 2.67 C +ATOM 706 H VAL A 75 -11.433 4.856 12.105 1.00 15.00 H +ATOM 707 N LEU A 76 -8.827 1.882 11.712 1.00 7.70 N +ATOM 708 CA LEU A 76 -8.560 0.993 10.582 1.00 9.14 C +ATOM 709 C LEU A 76 -8.758 -0.411 11.091 1.00 8.24 C +ATOM 710 O LEU A 76 -8.180 -0.689 12.133 1.00 8.98 O +ATOM 711 CB LEU A 76 -7.096 1.080 10.170 1.00 10.74 C +ATOM 712 CG LEU A 76 -6.554 2.116 9.182 1.00 10.68 C +ATOM 713 CD1 LEU A 76 -7.371 3.382 9.044 1.00 7.60 C +ATOM 714 CD2 LEU A 76 -5.065 2.380 9.472 1.00 4.59 C +ATOM 715 H LEU A 76 -8.164 1.978 12.458 1.00 15.00 H +ATOM 716 N VAL A 77 -9.556 -1.241 10.379 1.00 5.51 N +ATOM 717 CA VAL A 77 -9.612 -2.615 10.873 1.00 7.56 C +ATOM 718 C VAL A 77 -9.067 -3.627 9.884 1.00 11.19 C +ATOM 719 O VAL A 77 -9.292 -3.527 8.684 1.00 15.24 O +ATOM 720 CB VAL A 77 -10.965 -3.018 11.575 1.00 10.81 C +ATOM 721 CG1 VAL A 77 -11.992 -1.869 11.789 1.00 6.89 C +ATOM 722 CG2 VAL A 77 -11.605 -4.314 11.072 1.00 6.45 C +ATOM 723 H VAL A 77 -10.102 -0.873 9.624 1.00 15.00 H +ATOM 724 N GLY A 78 -8.247 -4.550 10.439 1.00 14.31 N +ATOM 725 CA GLY A 78 -7.421 -5.459 9.606 1.00 11.38 C +ATOM 726 C GLY A 78 -6.549 -6.491 10.338 1.00 10.04 C +ATOM 727 O GLY A 78 -6.689 -6.696 11.536 1.00 11.54 O +ATOM 728 H GLY A 78 -8.172 -4.530 11.440 1.00 15.00 H +ATOM 729 N PRO A 79 -5.657 -7.198 9.576 1.00 10.23 N +ATOM 730 CA PRO A 79 -4.843 -8.307 10.160 1.00 8.21 C +ATOM 731 C PRO A 79 -3.582 -7.953 10.985 1.00 13.23 C +ATOM 732 O PRO A 79 -2.449 -8.222 10.618 1.00 21.44 O +ATOM 733 CB PRO A 79 -4.516 -9.134 8.905 1.00 4.37 C +ATOM 734 CG PRO A 79 -4.472 -8.118 7.757 1.00 2.00 C +ATOM 735 CD PRO A 79 -5.536 -7.089 8.115 1.00 3.01 C +ATOM 736 N THR A 80 -3.793 -7.352 12.147 1.00 16.55 N +ATOM 737 CA THR A 80 -2.668 -6.967 13.039 1.00 14.33 C +ATOM 738 C THR A 80 -2.414 -7.963 14.181 1.00 14.07 C +ATOM 739 O THR A 80 -3.361 -8.591 14.627 1.00 14.05 O +ATOM 740 CB THR A 80 -2.984 -5.585 13.630 1.00 10.44 C +ATOM 741 OG1 THR A 80 -2.027 -5.241 14.620 1.00 12.88 O +ATOM 742 CG2 THR A 80 -4.388 -5.503 14.223 1.00 4.82 C +ATOM 743 H THR A 80 -4.756 -7.257 12.405 1.00 15.00 H +ATOM 744 HG1 THR A 80 -2.528 -4.947 15.384 1.00 15.00 H +ATOM 745 N PRO A 81 -1.144 -8.155 14.681 1.00 14.95 N +ATOM 746 CA PRO A 81 -0.988 -9.139 15.784 1.00 12.96 C +ATOM 747 C PRO A 81 -1.790 -8.850 17.053 1.00 12.83 C +ATOM 748 O PRO A 81 -2.404 -9.713 17.644 1.00 16.23 O +ATOM 749 CB PRO A 81 0.521 -9.191 16.065 1.00 7.77 C +ATOM 750 CG PRO A 81 1.178 -8.551 14.848 1.00 7.13 C +ATOM 751 CD PRO A 81 0.139 -7.587 14.270 1.00 10.90 C +ATOM 752 N VAL A 82 -1.736 -7.570 17.453 1.00 15.40 N +ATOM 753 CA VAL A 82 -2.440 -7.017 18.624 1.00 11.41 C +ATOM 754 C VAL A 82 -3.373 -5.845 18.241 1.00 10.53 C +ATOM 755 O VAL A 82 -3.254 -5.294 17.142 1.00 9.57 O +ATOM 756 CB VAL A 82 -1.397 -6.519 19.651 1.00 9.70 C +ATOM 757 CG1 VAL A 82 -0.766 -7.679 20.370 1.00 5.78 C +ATOM 758 CG2 VAL A 82 -0.333 -5.607 19.030 1.00 10.61 C +ATOM 759 H VAL A 82 -1.252 -6.961 16.826 1.00 15.00 H +ATOM 760 N ASN A 83 -4.242 -5.425 19.203 1.00 5.95 N +ATOM 761 CA ASN A 83 -4.800 -4.081 18.959 1.00 3.62 C +ATOM 762 C ASN A 83 -3.849 -2.918 19.265 1.00 3.68 C +ATOM 763 O ASN A 83 -3.264 -2.850 20.340 1.00 6.21 O +ATOM 764 CB ASN A 83 -6.103 -3.838 19.728 1.00 8.40 C +ATOM 765 CG ASN A 83 -7.265 -4.688 19.236 1.00 9.86 C +ATOM 766 OD1 ASN A 83 -7.744 -4.560 18.129 1.00 15.78 O +ATOM 767 ND2 ASN A 83 -7.765 -5.557 20.102 1.00 6.89 N +ATOM 768 H ASN A 83 -4.312 -5.927 20.062 1.00 15.00 H +ATOM 769 HD21 ASN A 83 -8.526 -6.068 19.715 1.00 15.00 H +ATOM 770 HD22 ASN A 83 -7.387 -5.635 21.026 1.00 15.00 H +ATOM 771 N ILE A 84 -3.733 -2.018 18.281 1.00 4.44 N +ATOM 772 CA ILE A 84 -2.820 -0.844 18.286 1.00 6.23 C +ATOM 773 C ILE A 84 -3.530 0.548 18.348 1.00 7.54 C +ATOM 774 O ILE A 84 -4.310 0.914 17.470 1.00 10.49 O +ATOM 775 CB ILE A 84 -1.917 -0.949 17.005 1.00 9.16 C +ATOM 776 CG1 ILE A 84 -0.878 -2.065 17.074 1.00 9.46 C +ATOM 777 CG2 ILE A 84 -1.171 0.325 16.564 1.00 9.37 C +ATOM 778 CD1 ILE A 84 -0.214 -2.279 15.708 1.00 12.32 C +ATOM 779 H ILE A 84 -4.302 -2.187 17.474 1.00 15.00 H +ATOM 780 N ILE A 85 -3.203 1.329 19.399 1.00 6.08 N +ATOM 781 CA ILE A 85 -3.549 2.761 19.382 1.00 3.83 C +ATOM 782 C ILE A 85 -2.346 3.642 18.969 1.00 5.48 C +ATOM 783 O ILE A 85 -1.321 3.637 19.652 1.00 4.60 O +ATOM 784 CB ILE A 85 -4.078 3.263 20.743 1.00 3.28 C +ATOM 785 CG1 ILE A 85 -4.993 2.265 21.468 1.00 4.75 C +ATOM 786 CG2 ILE A 85 -4.764 4.614 20.547 1.00 2.00 C +ATOM 787 CD1 ILE A 85 -6.373 2.028 20.837 1.00 10.37 C +ATOM 788 H ILE A 85 -2.591 0.942 20.095 1.00 15.00 H +ATOM 789 N GLY A 86 -2.519 4.356 17.827 1.00 3.63 N +ATOM 790 CA GLY A 86 -1.444 5.149 17.231 1.00 3.97 C +ATOM 791 C GLY A 86 -1.513 6.620 17.583 1.00 6.02 C +ATOM 792 O GLY A 86 -2.415 7.044 18.307 1.00 11.53 O +ATOM 793 H GLY A 86 -3.436 4.323 17.425 1.00 15.00 H +ATOM 794 N ARG A 87 -0.582 7.434 17.053 1.00 4.10 N +ATOM 795 CA ARG A 87 -0.654 8.875 17.437 1.00 6.33 C +ATOM 796 C ARG A 87 -1.987 9.709 17.268 1.00 6.34 C +ATOM 797 O ARG A 87 -2.248 10.670 17.993 1.00 9.00 O +ATOM 798 CB ARG A 87 0.560 9.612 16.845 1.00 4.55 C +ATOM 799 CG ARG A 87 1.904 9.047 17.362 1.00 10.87 C +ATOM 800 CD ARG A 87 3.062 9.100 16.353 1.00 5.39 C +ATOM 801 NE ARG A 87 3.209 10.479 15.997 1.00 15.34 N +ATOM 802 CZ ARG A 87 2.792 10.872 14.795 1.00 18.04 C +ATOM 803 NH1 ARG A 87 2.967 10.101 13.735 1.00 15.78 N +ATOM 804 NH2 ARG A 87 2.170 12.049 14.692 1.00 19.63 N +ATOM 805 H ARG A 87 0.196 7.014 16.588 1.00 15.00 H +ATOM 806 HE ARG A 87 3.259 11.156 16.730 1.00 15.00 H +ATOM 807 HH11 ARG A 87 3.447 9.229 13.827 1.00 15.00 H +ATOM 808 HH12 ARG A 87 2.619 10.390 12.845 1.00 15.00 H +ATOM 809 HH21 ARG A 87 2.040 12.623 15.501 1.00 15.00 H +ATOM 810 HH22 ARG A 87 1.829 12.357 13.805 1.00 15.00 H +ATOM 811 N ASN A 88 -2.846 9.320 16.284 1.00 4.71 N +ATOM 812 CA ASN A 88 -4.085 10.064 15.974 1.00 2.94 C +ATOM 813 C ASN A 88 -5.100 10.221 17.134 1.00 8.33 C +ATOM 814 O ASN A 88 -5.814 11.204 17.328 1.00 10.61 O +ATOM 815 CB ASN A 88 -4.734 9.451 14.714 1.00 2.54 C +ATOM 816 CG ASN A 88 -5.452 8.096 14.938 1.00 11.53 C +ATOM 817 OD1 ASN A 88 -4.939 7.098 15.437 1.00 2.94 O +ATOM 818 ND2 ASN A 88 -6.728 8.083 14.558 1.00 12.71 N +ATOM 819 H ASN A 88 -2.520 8.580 15.694 1.00 15.00 H +ATOM 820 HD21 ASN A 88 -7.219 7.218 14.657 1.00 15.00 H +ATOM 821 HD22 ASN A 88 -7.217 8.883 14.213 1.00 15.00 H +ATOM 822 N LEU A 89 -5.100 9.142 17.928 1.00 9.42 N +ATOM 823 CA LEU A 89 -5.948 9.061 19.121 1.00 8.04 C +ATOM 824 C LEU A 89 -5.240 9.372 20.426 1.00 5.83 C +ATOM 825 O LEU A 89 -5.720 10.079 21.282 1.00 11.22 O +ATOM 826 CB LEU A 89 -6.576 7.671 19.132 1.00 7.87 C +ATOM 827 CG LEU A 89 -7.982 7.575 18.565 1.00 9.76 C +ATOM 828 CD1 LEU A 89 -8.269 8.482 17.355 1.00 13.42 C +ATOM 829 CD2 LEU A 89 -8.334 6.110 18.331 1.00 14.63 C +ATOM 830 H LEU A 89 -4.531 8.374 17.626 1.00 15.00 H +ATOM 831 N LEU A 90 -4.014 8.888 20.545 1.00 8.10 N +ATOM 832 CA LEU A 90 -3.122 9.326 21.652 1.00 8.09 C +ATOM 833 C LEU A 90 -2.996 10.851 21.908 1.00 8.64 C +ATOM 834 O LEU A 90 -2.902 11.395 23.005 1.00 9.47 O +ATOM 835 CB LEU A 90 -1.745 8.802 21.290 1.00 5.97 C +ATOM 836 CG LEU A 90 -1.170 7.607 22.016 1.00 5.66 C +ATOM 837 CD1 LEU A 90 -2.156 6.570 22.522 1.00 4.83 C +ATOM 838 CD2 LEU A 90 -0.167 6.990 21.060 1.00 7.12 C +ATOM 839 H LEU A 90 -3.704 8.240 19.846 1.00 15.00 H +ATOM 840 N THR A 91 -2.992 11.570 20.795 1.00 9.94 N +ATOM 841 CA THR A 91 -3.029 13.029 20.978 1.00 8.71 C +ATOM 842 C THR A 91 -4.303 13.614 21.471 1.00 10.30 C +ATOM 843 O THR A 91 -4.259 14.519 22.284 1.00 12.69 O +ATOM 844 CB THR A 91 -2.729 13.810 19.729 1.00 10.12 C +ATOM 845 OG1 THR A 91 -3.546 13.334 18.654 1.00 9.03 O +ATOM 846 CG2 THR A 91 -1.237 13.795 19.403 1.00 9.48 C +ATOM 847 H THR A 91 -2.949 11.127 19.899 1.00 15.00 H +ATOM 848 HG1 THR A 91 -3.051 12.631 18.233 1.00 15.00 H +ATOM 849 N GLN A 92 -5.435 13.036 21.015 1.00 9.54 N +ATOM 850 CA GLN A 92 -6.739 13.425 21.614 1.00 8.56 C +ATOM 851 C GLN A 92 -6.888 13.403 23.158 1.00 10.13 C +ATOM 852 O GLN A 92 -7.313 14.362 23.797 1.00 10.19 O +ATOM 853 CB GLN A 92 -7.901 12.683 20.934 1.00 7.14 C +ATOM 854 CG GLN A 92 -8.079 13.162 19.471 1.00 4.88 C +ATOM 855 CD GLN A 92 -9.409 12.689 18.959 1.00 4.56 C +ATOM 856 OE1 GLN A 92 -10.324 12.409 19.699 1.00 14.03 O +ATOM 857 NE2 GLN A 92 -9.555 12.577 17.672 1.00 2.00 N +ATOM 858 H GLN A 92 -5.340 12.385 20.263 1.00 15.00 H +ATOM 859 HE21 GLN A 92 -10.464 12.281 17.383 1.00 15.00 H +ATOM 860 HE22 GLN A 92 -8.804 12.777 17.055 1.00 15.00 H +ATOM 861 N ILE A 93 -6.453 12.267 23.731 1.00 7.25 N +ATOM 862 CA ILE A 93 -6.483 12.101 25.195 1.00 7.07 C +ATOM 863 C ILE A 93 -5.335 12.732 26.048 1.00 11.45 C +ATOM 864 O ILE A 93 -5.207 12.556 27.257 1.00 11.98 O +ATOM 865 CB ILE A 93 -6.643 10.599 25.548 1.00 8.30 C +ATOM 866 CG1 ILE A 93 -5.341 9.820 25.286 1.00 5.63 C +ATOM 867 CG2 ILE A 93 -7.849 9.970 24.810 1.00 6.86 C +ATOM 868 CD1 ILE A 93 -5.437 8.344 25.642 1.00 6.01 C +ATOM 869 H ILE A 93 -6.167 11.548 23.098 1.00 15.00 H +ATOM 870 N GLY A 94 -4.464 13.486 25.366 1.00 10.82 N +ATOM 871 CA GLY A 94 -3.410 14.097 26.190 1.00 12.12 C +ATOM 872 C GLY A 94 -2.050 13.371 26.432 1.00 15.12 C +ATOM 873 O GLY A 94 -1.236 13.833 27.223 1.00 17.26 O +ATOM 874 H GLY A 94 -4.588 13.678 24.392 1.00 15.00 H +ATOM 875 N CYS A 95 -1.790 12.267 25.687 1.00 14.55 N +ATOM 876 CA CYS A 95 -0.471 11.597 25.822 1.00 10.81 C +ATOM 877 C CYS A 95 0.838 12.258 25.319 1.00 11.73 C +ATOM 878 O CYS A 95 0.949 12.839 24.228 1.00 13.70 O +ATOM 879 CB CYS A 95 -0.614 10.216 25.243 1.00 12.07 C +ATOM 880 SG CYS A 95 0.307 8.920 26.088 1.00 18.07 S +ATOM 881 H CYS A 95 -2.463 12.031 24.988 1.00 15.00 H +ATOM 882 N THR A 96 1.843 12.131 26.211 1.00 9.92 N +ATOM 883 CA THR A 96 3.255 12.544 26.016 1.00 6.70 C +ATOM 884 C THR A 96 4.358 11.495 26.430 1.00 11.47 C +ATOM 885 O THR A 96 4.175 10.661 27.303 1.00 11.99 O +ATOM 886 CB THR A 96 3.572 13.884 26.732 1.00 3.18 C +ATOM 887 OG1 THR A 96 3.422 13.782 28.136 1.00 2.00 O +ATOM 888 CG2 THR A 96 2.735 15.054 26.263 1.00 2.00 C +ATOM 889 H THR A 96 1.543 11.752 27.094 1.00 15.00 H +ATOM 890 HG1 THR A 96 3.325 14.669 28.470 1.00 15.00 H +ATOM 891 N LEU A 97 5.544 11.562 25.769 1.00 13.36 N +ATOM 892 CA LEU A 97 6.781 10.866 26.209 1.00 11.73 C +ATOM 893 C LEU A 97 7.766 11.692 27.122 1.00 12.03 C +ATOM 894 O LEU A 97 8.091 12.842 26.868 1.00 13.10 O +ATOM 895 CB LEU A 97 7.510 10.366 24.941 1.00 12.45 C +ATOM 896 CG LEU A 97 7.614 8.852 24.580 1.00 12.27 C +ATOM 897 CD1 LEU A 97 6.313 8.199 24.173 1.00 13.18 C +ATOM 898 CD2 LEU A 97 8.468 8.621 23.357 1.00 9.86 C +ATOM 899 H LEU A 97 5.576 12.235 25.027 1.00 15.00 H +ATOM 900 N ASN A 98 8.241 11.095 28.216 1.00 12.12 N +ATOM 901 CA ASN A 98 9.072 11.924 29.137 1.00 14.38 C +ATOM 902 C ASN A 98 10.351 11.322 29.763 1.00 14.68 C +ATOM 903 O ASN A 98 10.298 10.201 30.258 1.00 16.20 O +ATOM 904 CB ASN A 98 8.278 12.403 30.337 1.00 15.85 C +ATOM 905 CG ASN A 98 7.192 13.386 29.979 1.00 18.15 C +ATOM 906 OD1 ASN A 98 7.427 14.537 29.659 1.00 17.39 O +ATOM 907 ND2 ASN A 98 5.958 12.904 30.073 1.00 16.74 N +ATOM 908 H ASN A 98 7.900 10.180 28.444 1.00 15.00 H +ATOM 909 HD21 ASN A 98 5.269 13.561 29.783 1.00 15.00 H +ATOM 910 HD22 ASN A 98 5.737 11.995 30.424 1.00 15.00 H +ATOM 911 N PHE A 99 11.434 12.148 29.720 1.00 17.67 N +ATOM 912 CA PHE A 99 12.828 12.065 30.252 1.00 12.46 C +ATOM 913 C PHE A 99 13.520 13.457 30.096 1.00 7.09 C +ATOM 914 O PHE A 99 14.655 13.569 29.636 0.00 8.50 O +ATOM 915 CB PHE A 99 13.592 10.871 29.623 1.00 7.80 C +ATOM 916 CG PHE A 99 13.829 11.100 28.161 1.00 5.94 C +ATOM 917 CD1 PHE A 99 12.760 11.001 27.249 1.00 12.70 C +ATOM 918 CD2 PHE A 99 15.119 11.457 27.715 1.00 10.34 C +ATOM 919 CE1 PHE A 99 12.961 11.344 25.896 1.00 13.79 C +ATOM 920 CE2 PHE A 99 15.334 11.813 26.366 1.00 13.69 C +ATOM 921 CZ PHE A 99 14.238 11.793 25.477 1.00 16.36 C +ATOM 922 OXT PHE A 99 12.893 14.487 30.349 0.00 8.50 O +ATOM 923 H PHE A 99 11.228 13.069 29.393 1.00 15.00 H +TER 924 PHE A 99 +ATOM 925 N PRO B 1 13.587 15.375 28.006 1.00 37.18 N +ATOM 926 CA PRO B 1 12.429 15.782 27.190 1.00 32.66 C +ATOM 927 C PRO B 1 11.058 15.893 27.827 1.00 30.70 C +ATOM 928 O PRO B 1 10.652 14.934 28.450 1.00 33.19 O +ATOM 929 CB PRO B 1 12.884 16.920 26.297 1.00 32.98 C +ATOM 930 CG PRO B 1 14.194 16.250 25.886 1.00 37.01 C +ATOM 931 CD PRO B 1 14.771 15.729 27.210 1.00 37.71 C +ATOM 932 H2 PRO B 1 13.592 15.705 29.002 0.00 0.00 H +ATOM 933 H3 PRO B 1 13.613 14.354 28.265 0.00 0.00 H +ATOM 934 N GLN B 2 10.289 16.963 27.520 1.00 25.28 N +ATOM 935 CA GLN B 2 8.951 16.454 27.183 1.00 22.03 C +ATOM 936 C GLN B 2 8.735 16.286 25.690 1.00 18.15 C +ATOM 937 O GLN B 2 9.066 17.182 24.944 1.00 19.19 O +ATOM 938 CB GLN B 2 7.858 17.317 27.754 1.00 24.59 C +ATOM 939 CG GLN B 2 6.487 16.636 27.780 1.00 21.41 C +ATOM 940 CD GLN B 2 5.550 17.497 28.592 1.00 23.66 C +ATOM 941 OE1 GLN B 2 5.147 17.232 29.715 1.00 17.87 O +ATOM 942 NE2 GLN B 2 5.195 18.607 27.947 1.00 25.77 N +ATOM 943 H GLN B 2 10.602 17.852 27.198 1.00 15.00 H +ATOM 944 HE21 GLN B 2 4.611 19.180 28.515 1.00 15.00 H +ATOM 945 HE22 GLN B 2 5.499 18.821 27.027 1.00 15.00 H +ATOM 946 N ILE B 3 8.226 15.125 25.284 1.00 14.61 N +ATOM 947 CA ILE B 3 8.003 14.894 23.853 1.00 14.42 C +ATOM 948 C ILE B 3 6.521 14.704 23.440 1.00 14.49 C +ATOM 949 O ILE B 3 5.843 13.739 23.782 1.00 11.98 O +ATOM 950 CB ILE B 3 8.908 13.730 23.358 1.00 15.82 C +ATOM 951 CG1 ILE B 3 10.386 13.948 23.707 1.00 17.70 C +ATOM 952 CG2 ILE B 3 8.805 13.509 21.839 1.00 13.84 C +ATOM 953 CD1 ILE B 3 11.258 12.860 23.102 1.00 16.91 C +ATOM 954 H ILE B 3 8.033 14.449 25.996 1.00 15.00 H +ATOM 955 N THR B 4 6.007 15.694 22.684 1.00 13.06 N +ATOM 956 CA THR B 4 4.637 15.475 22.179 1.00 11.34 C +ATOM 957 C THR B 4 4.485 14.733 20.868 1.00 14.26 C +ATOM 958 O THR B 4 5.391 14.603 20.050 1.00 17.92 O +ATOM 959 CB THR B 4 3.842 16.757 21.981 1.00 12.43 C +ATOM 960 OG1 THR B 4 4.477 17.558 20.973 1.00 16.86 O +ATOM 961 CG2 THR B 4 3.616 17.532 23.278 1.00 9.78 C +ATOM 962 H THR B 4 6.612 16.409 22.331 1.00 15.00 H +ATOM 963 HG1 THR B 4 4.039 18.402 20.956 1.00 15.00 H +ATOM 964 N LEU B 5 3.243 14.257 20.693 1.00 12.93 N +ATOM 965 CA LEU B 5 2.994 13.361 19.550 1.00 10.05 C +ATOM 966 C LEU B 5 2.303 13.904 18.292 1.00 10.74 C +ATOM 967 O LEU B 5 1.831 13.156 17.450 1.00 13.05 O +ATOM 968 CB LEU B 5 2.233 12.124 20.046 1.00 12.05 C +ATOM 969 CG LEU B 5 2.952 11.008 20.841 1.00 12.23 C +ATOM 970 CD1 LEU B 5 4.489 11.031 20.848 1.00 11.19 C +ATOM 971 CD2 LEU B 5 2.307 10.783 22.180 1.00 2.39 C +ATOM 972 H LEU B 5 2.596 14.322 21.450 1.00 15.00 H +ATOM 973 N TRP B 6 2.245 15.249 18.159 1.00 10.83 N +ATOM 974 CA TRP B 6 1.758 15.805 16.880 1.00 8.95 C +ATOM 975 C TRP B 6 2.538 15.367 15.646 1.00 11.86 C +ATOM 976 O TRP B 6 2.017 15.148 14.562 1.00 13.20 O +ATOM 977 CB TRP B 6 1.831 17.332 16.775 1.00 9.49 C +ATOM 978 CG TRP B 6 1.039 18.078 17.808 1.00 7.19 C +ATOM 979 CD1 TRP B 6 1.619 18.811 18.841 1.00 9.16 C +ATOM 980 CD2 TRP B 6 -0.391 18.196 18.006 1.00 14.14 C +ATOM 981 NE1 TRP B 6 0.692 19.339 19.659 1.00 7.62 N +ATOM 982 CE2 TRP B 6 -0.576 18.983 19.193 1.00 13.41 C +ATOM 983 CE3 TRP B 6 -1.528 17.737 17.295 1.00 16.58 C +ATOM 984 CZ2 TRP B 6 -1.887 19.274 19.659 1.00 10.89 C +ATOM 985 CZ3 TRP B 6 -2.827 18.052 17.761 1.00 19.55 C +ATOM 986 CH2 TRP B 6 -3.008 18.805 18.945 1.00 12.82 C +ATOM 987 H TRP B 6 2.645 15.799 18.887 1.00 15.00 H +ATOM 988 HE1 TRP B 6 0.877 19.912 20.438 1.00 15.00 H +ATOM 989 N LYS B 7 3.857 15.254 15.865 1.00 15.08 N +ATOM 990 CA LYS B 7 4.567 14.402 14.905 1.00 14.05 C +ATOM 991 C LYS B 7 5.265 13.130 15.437 1.00 10.87 C +ATOM 992 O LYS B 7 5.190 12.773 16.605 1.00 8.04 O +ATOM 993 CB LYS B 7 5.382 15.210 13.864 1.00 12.97 C +ATOM 994 CG LYS B 7 5.922 16.586 14.221 1.00 18.22 C +ATOM 995 CD LYS B 7 7.141 16.570 15.157 1.00 29.42 C +ATOM 996 CE LYS B 7 7.808 17.956 15.399 1.00 36.49 C +ATOM 997 NZ LYS B 7 8.467 18.487 14.174 1.00 41.16 N +ATOM 998 H LYS B 7 4.258 15.573 16.719 1.00 15.00 H +ATOM 999 HZ1 LYS B 7 9.010 17.725 13.719 1.00 15.00 H +ATOM 1000 HZ2 LYS B 7 7.743 18.839 13.515 1.00 15.00 H +ATOM 1001 HZ3 LYS B 7 9.106 19.267 14.430 1.00 15.00 H +ATOM 1002 N ARG B 8 5.941 12.438 14.502 1.00 7.83 N +ATOM 1003 CA ARG B 8 6.757 11.289 14.910 1.00 6.01 C +ATOM 1004 C ARG B 8 7.864 11.650 15.893 1.00 5.22 C +ATOM 1005 O ARG B 8 8.538 12.670 15.755 1.00 2.00 O +ATOM 1006 CB ARG B 8 7.392 10.626 13.672 1.00 8.34 C +ATOM 1007 CG ARG B 8 6.440 9.877 12.721 1.00 7.25 C +ATOM 1008 CD ARG B 8 7.149 9.217 11.559 1.00 4.59 C +ATOM 1009 NE ARG B 8 6.209 8.432 10.750 1.00 14.38 N +ATOM 1010 CZ ARG B 8 6.611 7.669 9.688 1.00 15.55 C +ATOM 1011 NH1 ARG B 8 7.894 7.559 9.332 1.00 16.70 N +ATOM 1012 NH2 ARG B 8 5.699 7.025 8.965 1.00 18.53 N +ATOM 1013 H ARG B 8 5.902 12.755 13.558 1.00 15.00 H +ATOM 1014 HE ARG B 8 5.228 8.480 10.936 1.00 15.00 H +ATOM 1015 HH11 ARG B 8 8.599 8.035 9.858 1.00 15.00 H +ATOM 1016 HH12 ARG B 8 8.151 7.003 8.542 1.00 15.00 H +ATOM 1017 HH21 ARG B 8 4.729 7.091 9.197 1.00 15.00 H +ATOM 1018 HH22 ARG B 8 5.993 6.478 8.181 1.00 15.00 H +ATOM 1019 N PRO B 9 8.052 10.777 16.909 1.00 7.39 N +ATOM 1020 CA PRO B 9 9.075 11.107 17.923 1.00 8.37 C +ATOM 1021 C PRO B 9 10.507 10.656 17.556 1.00 5.80 C +ATOM 1022 O PRO B 9 11.032 9.686 18.101 1.00 5.48 O +ATOM 1023 CB PRO B 9 8.443 10.425 19.155 1.00 6.26 C +ATOM 1024 CG PRO B 9 7.757 9.168 18.601 1.00 3.24 C +ATOM 1025 CD PRO B 9 7.280 9.572 17.223 1.00 5.14 C +ATOM 1026 N LEU B 10 11.099 11.404 16.586 1.00 6.45 N +ATOM 1027 CA LEU B 10 12.530 11.236 16.151 1.00 10.46 C +ATOM 1028 C LEU B 10 13.651 11.856 17.014 1.00 10.72 C +ATOM 1029 O LEU B 10 13.723 13.054 17.210 1.00 11.17 O +ATOM 1030 CB LEU B 10 12.878 11.732 14.743 1.00 7.46 C +ATOM 1031 CG LEU B 10 12.299 10.972 13.559 1.00 16.13 C +ATOM 1032 CD1 LEU B 10 12.546 9.461 13.564 1.00 18.86 C +ATOM 1033 CD2 LEU B 10 10.829 11.269 13.370 1.00 23.21 C +ATOM 1034 H LEU B 10 10.550 12.178 16.265 1.00 15.00 H +ATOM 1035 N VAL B 11 14.543 11.008 17.521 1.00 12.29 N +ATOM 1036 CA VAL B 11 15.734 11.566 18.162 1.00 12.15 C +ATOM 1037 C VAL B 11 17.039 11.269 17.422 1.00 14.43 C +ATOM 1038 O VAL B 11 17.126 10.470 16.493 1.00 10.98 O +ATOM 1039 CB VAL B 11 15.825 11.155 19.642 1.00 14.58 C +ATOM 1040 CG1 VAL B 11 14.809 11.938 20.469 1.00 18.20 C +ATOM 1041 CG2 VAL B 11 15.703 9.641 19.871 1.00 11.13 C +ATOM 1042 H VAL B 11 14.370 10.032 17.437 1.00 15.00 H +ATOM 1043 N THR B 12 18.082 11.970 17.903 1.00 17.32 N +ATOM 1044 CA THR B 12 19.472 11.559 17.587 1.00 16.89 C +ATOM 1045 C THR B 12 20.117 10.551 18.529 1.00 15.64 C +ATOM 1046 O THR B 12 20.067 10.620 19.752 1.00 17.75 O +ATOM 1047 CB THR B 12 20.414 12.758 17.462 1.00 18.04 C +ATOM 1048 OG1 THR B 12 20.038 13.533 16.308 1.00 21.81 O +ATOM 1049 CG2 THR B 12 21.917 12.400 17.404 1.00 18.90 C +ATOM 1050 H THR B 12 17.865 12.659 18.592 1.00 15.00 H +ATOM 1051 HG1 THR B 12 19.091 13.514 16.241 1.00 15.00 H +ATOM 1052 N ILE B 13 20.736 9.600 17.861 1.00 15.87 N +ATOM 1053 CA ILE B 13 21.551 8.582 18.500 1.00 18.13 C +ATOM 1054 C ILE B 13 22.966 8.447 17.862 1.00 20.14 C +ATOM 1055 O ILE B 13 23.155 8.590 16.653 1.00 22.93 O +ATOM 1056 CB ILE B 13 20.781 7.241 18.489 1.00 16.33 C +ATOM 1057 CG1 ILE B 13 20.778 6.658 17.067 1.00 14.28 C +ATOM 1058 CG2 ILE B 13 19.348 7.415 19.043 1.00 7.89 C +ATOM 1059 CD1 ILE B 13 20.940 5.139 17.014 1.00 14.30 C +ATOM 1060 H ILE B 13 20.664 9.631 16.862 1.00 15.00 H +ATOM 1061 N ARG B 14 23.937 8.152 18.748 1.00 18.38 N +ATOM 1062 CA ARG B 14 25.293 7.749 18.339 1.00 18.22 C +ATOM 1063 C ARG B 14 25.746 6.328 18.747 1.00 19.03 C +ATOM 1064 O ARG B 14 25.735 5.918 19.912 1.00 17.41 O +ATOM 1065 CB ARG B 14 26.312 8.748 18.855 1.00 20.63 C +ATOM 1066 CG ARG B 14 25.921 10.196 18.572 1.00 19.56 C +ATOM 1067 CD ARG B 14 26.878 11.184 19.231 1.00 17.96 C +ATOM 1068 NE ARG B 14 26.288 12.520 19.271 1.00 18.75 N +ATOM 1069 CZ ARG B 14 26.489 13.396 18.267 1.00 17.61 C +ATOM 1070 NH1 ARG B 14 27.340 13.131 17.281 1.00 21.18 N +ATOM 1071 NH2 ARG B 14 25.818 14.542 18.261 1.00 13.12 N +ATOM 1072 H ARG B 14 23.666 8.180 19.703 1.00 15.00 H +ATOM 1073 HE ARG B 14 25.645 12.762 19.997 1.00 15.00 H +ATOM 1074 HH11 ARG B 14 27.865 12.281 17.269 1.00 15.00 H +ATOM 1075 HH12 ARG B 14 27.463 13.799 16.546 1.00 15.00 H +ATOM 1076 HH21 ARG B 14 25.170 14.740 18.995 1.00 15.00 H +ATOM 1077 HH22 ARG B 14 25.958 15.206 17.525 1.00 15.00 H +ATOM 1078 N ILE B 15 26.136 5.587 17.692 1.00 19.14 N +ATOM 1079 CA ILE B 15 26.675 4.223 17.875 1.00 20.97 C +ATOM 1080 C ILE B 15 27.990 4.067 17.116 1.00 21.93 C +ATOM 1081 O ILE B 15 28.096 4.437 15.946 1.00 21.67 O +ATOM 1082 CB ILE B 15 25.761 3.081 17.346 1.00 21.14 C +ATOM 1083 CG1 ILE B 15 24.325 3.432 17.085 1.00 19.78 C +ATOM 1084 CG2 ILE B 15 25.817 1.794 18.173 1.00 21.67 C +ATOM 1085 CD1 ILE B 15 24.119 3.521 15.577 1.00 18.76 C +ATOM 1086 H ILE B 15 26.065 6.047 16.803 1.00 15.00 H +ATOM 1087 N GLY B 16 29.000 3.497 17.790 1.00 22.82 N +ATOM 1088 CA GLY B 16 30.321 3.473 17.114 1.00 22.20 C +ATOM 1089 C GLY B 16 30.974 4.847 17.146 1.00 20.60 C +ATOM 1090 O GLY B 16 30.938 5.546 18.147 1.00 25.71 O +ATOM 1091 H GLY B 16 28.857 3.297 18.757 1.00 15.00 H +ATOM 1092 N GLY B 17 31.437 5.279 15.994 1.00 18.01 N +ATOM 1093 CA GLY B 17 31.429 6.751 15.988 1.00 19.32 C +ATOM 1094 C GLY B 17 30.339 7.400 15.110 1.00 23.21 C +ATOM 1095 O GLY B 17 30.460 8.495 14.576 1.00 26.58 O +ATOM 1096 H GLY B 17 31.595 4.698 15.200 1.00 15.00 H +ATOM 1097 N GLN B 18 29.259 6.628 14.888 1.00 22.56 N +ATOM 1098 CA GLN B 18 28.208 7.031 13.936 1.00 16.21 C +ATOM 1099 C GLN B 18 27.054 7.865 14.457 1.00 12.18 C +ATOM 1100 O GLN B 18 26.491 7.608 15.509 1.00 9.33 O +ATOM 1101 CB GLN B 18 27.677 5.814 13.157 1.00 18.45 C +ATOM 1102 CG GLN B 18 28.711 4.969 12.407 1.00 21.83 C +ATOM 1103 CD GLN B 18 29.484 5.767 11.340 1.00 31.86 C +ATOM 1104 OE1 GLN B 18 29.459 5.507 10.154 1.00 36.21 O +ATOM 1105 NE2 GLN B 18 30.265 6.751 11.750 1.00 38.63 N +ATOM 1106 H GLN B 18 29.143 5.839 15.481 1.00 15.00 H +ATOM 1107 HE21 GLN B 18 30.753 7.166 10.988 1.00 15.00 H +ATOM 1108 HE22 GLN B 18 30.409 7.077 12.678 1.00 15.00 H +ATOM 1109 N LEU B 19 26.724 8.863 13.624 1.00 11.59 N +ATOM 1110 CA LEU B 19 25.504 9.664 13.853 1.00 17.43 C +ATOM 1111 C LEU B 19 24.278 9.189 13.058 1.00 18.33 C +ATOM 1112 O LEU B 19 24.321 9.210 11.834 1.00 15.36 O +ATOM 1113 CB LEU B 19 25.725 11.148 13.493 1.00 19.73 C +ATOM 1114 CG LEU B 19 24.999 12.217 14.343 1.00 21.23 C +ATOM 1115 CD1 LEU B 19 25.361 13.624 13.837 1.00 21.44 C +ATOM 1116 CD2 LEU B 19 23.485 12.072 14.414 1.00 18.91 C +ATOM 1117 H LEU B 19 27.278 8.994 12.808 1.00 15.00 H +ATOM 1118 N LYS B 20 23.215 8.804 13.816 1.00 16.80 N +ATOM 1119 CA LYS B 20 21.904 8.407 13.282 1.00 15.52 C +ATOM 1120 C LYS B 20 20.676 9.181 13.812 1.00 17.36 C +ATOM 1121 O LYS B 20 20.643 9.643 14.945 1.00 15.50 O +ATOM 1122 CB LYS B 20 21.574 6.971 13.681 1.00 17.22 C +ATOM 1123 CG LYS B 20 22.607 5.882 13.524 1.00 13.99 C +ATOM 1124 CD LYS B 20 22.882 5.675 12.073 1.00 13.62 C +ATOM 1125 CE LYS B 20 24.025 4.717 11.895 1.00 16.99 C +ATOM 1126 NZ LYS B 20 24.484 4.868 10.504 1.00 24.02 N +ATOM 1127 H LYS B 20 23.365 8.840 14.806 1.00 15.00 H +ATOM 1128 HZ1 LYS B 20 24.754 5.857 10.329 1.00 15.00 H +ATOM 1129 HZ2 LYS B 20 25.303 4.247 10.342 1.00 15.00 H +ATOM 1130 HZ3 LYS B 20 23.715 4.598 9.857 1.00 15.00 H +ATOM 1131 N GLU B 21 19.602 9.192 12.983 1.00 20.16 N +ATOM 1132 CA GLU B 21 18.268 9.421 13.598 1.00 21.51 C +ATOM 1133 C GLU B 21 17.361 8.190 13.818 1.00 18.01 C +ATOM 1134 O GLU B 21 17.343 7.233 13.047 1.00 18.22 O +ATOM 1135 CB GLU B 21 17.480 10.520 12.888 1.00 27.81 C +ATOM 1136 CG GLU B 21 17.066 10.131 11.457 1.00 39.64 C +ATOM 1137 CD GLU B 21 15.964 11.031 10.886 1.00 45.64 C +ATOM 1138 OE1 GLU B 21 15.654 12.058 11.515 1.00 50.60 O +ATOM 1139 OE2 GLU B 21 15.421 10.685 9.817 1.00 42.07 O +ATOM 1140 H GLU B 21 19.729 8.916 12.035 1.00 15.00 H +ATOM 1141 N ALA B 22 16.616 8.230 14.925 1.00 13.80 N +ATOM 1142 CA ALA B 22 15.823 7.055 15.287 1.00 11.87 C +ATOM 1143 C ALA B 22 14.518 7.381 16.019 1.00 11.18 C +ATOM 1144 O ALA B 22 14.447 8.415 16.662 1.00 11.74 O +ATOM 1145 CB ALA B 22 16.666 6.101 16.149 1.00 10.30 C +ATOM 1146 H ALA B 22 16.676 9.025 15.523 1.00 15.00 H +ATOM 1147 N LEU B 23 13.514 6.468 15.921 1.00 10.61 N +ATOM 1148 CA LEU B 23 12.192 6.568 16.594 1.00 9.03 C +ATOM 1149 C LEU B 23 12.109 6.049 18.004 1.00 4.38 C +ATOM 1150 O LEU B 23 12.334 4.875 18.258 1.00 3.93 O +ATOM 1151 CB LEU B 23 11.040 5.757 15.925 1.00 14.89 C +ATOM 1152 CG LEU B 23 10.386 6.220 14.622 1.00 15.84 C +ATOM 1153 CD1 LEU B 23 9.509 5.129 14.020 1.00 15.65 C +ATOM 1154 CD2 LEU B 23 9.588 7.493 14.822 1.00 18.35 C +ATOM 1155 H LEU B 23 13.736 5.654 15.389 1.00 15.00 H +ATOM 1156 N LEU B 24 11.672 6.936 18.895 1.00 4.41 N +ATOM 1157 CA LEU B 24 11.209 6.427 20.199 1.00 5.96 C +ATOM 1158 C LEU B 24 9.869 5.589 20.226 1.00 6.17 C +ATOM 1159 O LEU B 24 8.750 6.062 20.072 1.00 3.94 O +ATOM 1160 CB LEU B 24 11.234 7.643 21.120 1.00 9.00 C +ATOM 1161 CG LEU B 24 12.381 7.678 22.141 1.00 12.19 C +ATOM 1162 CD1 LEU B 24 13.719 7.199 21.578 1.00 6.06 C +ATOM 1163 CD2 LEU B 24 12.451 9.015 22.873 1.00 5.03 C +ATOM 1164 H LEU B 24 11.549 7.886 18.602 1.00 15.00 H +ATOM 1165 N ASP B 25 10.009 4.262 20.364 1.00 7.45 N +ATOM 1166 CA ASP B 25 8.798 3.452 20.120 1.00 7.91 C +ATOM 1167 C ASP B 25 8.248 2.587 21.300 1.00 5.74 C +ATOM 1168 O ASP B 25 8.641 1.467 21.562 1.00 6.02 O +ATOM 1169 CB ASP B 25 9.015 2.651 18.801 1.00 9.14 C +ATOM 1170 CG ASP B 25 7.778 1.925 18.308 1.00 12.45 C +ATOM 1171 OD1 ASP B 25 6.703 2.106 18.868 1.00 21.66 O +ATOM 1172 OD2 ASP B 25 7.881 1.162 17.360 1.00 11.59 O +ATOM 1173 H ASP B 25 10.914 3.852 20.515 1.00 15.00 H +ATOM 1174 N THR B 26 7.241 3.084 22.009 1.00 6.69 N +ATOM 1175 CA THR B 26 6.714 2.258 23.143 1.00 6.27 C +ATOM 1176 C THR B 26 6.004 0.933 22.778 1.00 7.34 C +ATOM 1177 O THR B 26 5.793 0.036 23.578 1.00 8.88 O +ATOM 1178 CB THR B 26 5.729 3.109 23.933 1.00 6.84 C +ATOM 1179 OG1 THR B 26 4.608 3.464 23.074 1.00 9.25 O +ATOM 1180 CG2 THR B 26 6.425 4.368 24.451 1.00 2.00 C +ATOM 1181 H THR B 26 6.901 4.007 21.818 1.00 15.00 H +ATOM 1182 HG1 THR B 26 3.859 2.953 23.397 1.00 15.00 H +ATOM 1183 N GLY B 27 5.656 0.858 21.478 1.00 4.35 N +ATOM 1184 CA GLY B 27 5.173 -0.400 20.906 1.00 9.46 C +ATOM 1185 C GLY B 27 6.203 -1.516 20.597 1.00 15.26 C +ATOM 1186 O GLY B 27 5.877 -2.692 20.436 1.00 17.22 O +ATOM 1187 H GLY B 27 5.801 1.683 20.945 1.00 15.00 H +ATOM 1188 N ALA B 28 7.492 -1.103 20.522 1.00 14.40 N +ATOM 1189 CA ALA B 28 8.551 -2.107 20.342 1.00 5.74 C +ATOM 1190 C ALA B 28 9.165 -2.701 21.615 1.00 2.42 C +ATOM 1191 O ALA B 28 9.669 -2.061 22.526 1.00 2.00 O +ATOM 1192 CB ALA B 28 9.661 -1.568 19.447 1.00 4.25 C +ATOM 1193 H ALA B 28 7.713 -0.156 20.744 1.00 15.00 H +ATOM 1194 N ASP B 29 9.112 -4.029 21.619 1.00 2.74 N +ATOM 1195 CA ASP B 29 9.838 -4.791 22.645 1.00 2.57 C +ATOM 1196 C ASP B 29 11.373 -4.638 22.626 1.00 3.27 C +ATOM 1197 O ASP B 29 12.073 -4.576 23.621 1.00 7.51 O +ATOM 1198 CB ASP B 29 9.512 -6.271 22.479 1.00 5.23 C +ATOM 1199 CG ASP B 29 8.133 -6.745 22.899 1.00 9.26 C +ATOM 1200 OD1 ASP B 29 7.455 -6.048 23.657 1.00 14.61 O +ATOM 1201 OD2 ASP B 29 7.756 -7.845 22.469 1.00 8.73 O +ATOM 1202 H ASP B 29 8.540 -4.432 20.905 1.00 15.00 H +ATOM 1203 N ASP B 30 11.861 -4.594 21.390 1.00 6.36 N +ATOM 1204 CA ASP B 30 13.280 -4.652 21.055 1.00 9.02 C +ATOM 1205 C ASP B 30 13.748 -3.529 20.146 1.00 8.29 C +ATOM 1206 O ASP B 30 12.983 -2.852 19.483 1.00 11.43 O +ATOM 1207 CB ASP B 30 13.615 -5.914 20.256 1.00 14.97 C +ATOM 1208 CG ASP B 30 13.403 -7.271 20.937 1.00 16.52 C +ATOM 1209 OD1 ASP B 30 13.879 -7.478 22.077 1.00 13.64 O +ATOM 1210 OD2 ASP B 30 12.783 -8.114 20.271 1.00 16.84 O +ATOM 1211 H ASP B 30 11.189 -4.560 20.656 1.00 15.00 H +ATOM 1212 N THR B 31 15.069 -3.377 20.133 1.00 11.09 N +ATOM 1213 CA THR B 31 15.689 -2.288 19.330 1.00 10.79 C +ATOM 1214 C THR B 31 16.168 -2.748 17.969 1.00 5.57 C +ATOM 1215 O THR B 31 16.972 -3.643 17.843 1.00 11.09 O +ATOM 1216 CB THR B 31 16.851 -1.587 20.106 1.00 7.86 C +ATOM 1217 OG1 THR B 31 16.360 -0.962 21.300 1.00 3.89 O +ATOM 1218 CG2 THR B 31 17.629 -0.548 19.287 1.00 2.00 C +ATOM 1219 H THR B 31 15.617 -4.041 20.639 1.00 15.00 H +ATOM 1220 HG1 THR B 31 16.103 -1.648 21.915 1.00 15.00 H +ATOM 1221 N VAL B 32 15.612 -2.144 16.947 1.00 6.15 N +ATOM 1222 CA VAL B 32 15.849 -2.621 15.593 1.00 6.00 C +ATOM 1223 C VAL B 32 16.503 -1.559 14.738 1.00 7.16 C +ATOM 1224 O VAL B 32 15.939 -0.497 14.526 1.00 12.47 O +ATOM 1225 CB VAL B 32 14.518 -3.116 15.014 1.00 3.33 C +ATOM 1226 CG1 VAL B 32 14.578 -3.566 13.547 1.00 8.75 C +ATOM 1227 CG2 VAL B 32 14.063 -4.290 15.870 1.00 2.01 C +ATOM 1228 H VAL B 32 15.020 -1.362 17.150 1.00 15.00 H +ATOM 1229 N LEU B 33 17.741 -1.848 14.325 1.00 7.71 N +ATOM 1230 CA LEU B 33 18.539 -0.837 13.600 1.00 10.06 C +ATOM 1231 C LEU B 33 18.820 -1.204 12.169 1.00 9.90 C +ATOM 1232 O LEU B 33 18.788 -2.357 11.795 1.00 15.88 O +ATOM 1233 CB LEU B 33 19.892 -0.557 14.286 1.00 11.85 C +ATOM 1234 CG LEU B 33 20.078 0.579 15.330 1.00 14.18 C +ATOM 1235 CD1 LEU B 33 18.852 0.924 16.195 1.00 13.47 C +ATOM 1236 CD2 LEU B 33 21.275 0.276 16.230 1.00 12.15 C +ATOM 1237 H LEU B 33 18.087 -2.770 14.499 1.00 15.00 H +ATOM 1238 N GLU B 34 19.111 -0.206 11.360 1.00 14.19 N +ATOM 1239 CA GLU B 34 19.536 -0.485 9.975 1.00 16.04 C +ATOM 1240 C GLU B 34 20.898 -1.177 9.727 1.00 15.98 C +ATOM 1241 O GLU B 34 21.813 -1.161 10.535 1.00 15.35 O +ATOM 1242 CB GLU B 34 19.605 0.826 9.249 1.00 19.39 C +ATOM 1243 CG GLU B 34 20.722 1.739 9.795 1.00 26.76 C +ATOM 1244 CD GLU B 34 20.801 2.877 8.814 1.00 34.63 C +ATOM 1245 OE1 GLU B 34 21.217 2.616 7.682 1.00 43.75 O +ATOM 1246 OE2 GLU B 34 20.420 3.998 9.160 1.00 32.10 O +ATOM 1247 H GLU B 34 19.139 0.709 11.757 1.00 15.00 H +ATOM 1248 N GLU B 35 21.037 -1.752 8.535 1.00 17.85 N +ATOM 1249 CA GLU B 35 22.295 -2.452 8.201 1.00 19.01 C +ATOM 1250 C GLU B 35 23.624 -1.752 8.500 1.00 20.56 C +ATOM 1251 O GLU B 35 23.953 -0.712 7.941 1.00 22.63 O +ATOM 1252 CB GLU B 35 22.267 -2.892 6.739 1.00 18.71 C +ATOM 1253 CG GLU B 35 23.137 -4.070 6.309 1.00 25.41 C +ATOM 1254 CD GLU B 35 23.127 -5.194 7.320 1.00 31.07 C +ATOM 1255 OE1 GLU B 35 22.065 -5.751 7.614 1.00 33.01 O +ATOM 1256 OE2 GLU B 35 24.211 -5.505 7.809 1.00 33.12 O +ATOM 1257 H GLU B 35 20.282 -1.708 7.888 1.00 15.00 H +ATOM 1258 N MET B 36 24.359 -2.401 9.417 1.00 17.85 N +ATOM 1259 CA MET B 36 25.668 -1.889 9.802 1.00 16.22 C +ATOM 1260 C MET B 36 26.715 -2.887 10.316 1.00 19.10 C +ATOM 1261 O MET B 36 26.436 -3.975 10.790 1.00 20.28 O +ATOM 1262 CB MET B 36 25.499 -0.745 10.786 1.00 18.45 C +ATOM 1263 CG MET B 36 25.081 -1.138 12.201 1.00 21.13 C +ATOM 1264 SD MET B 36 25.048 0.354 13.194 1.00 23.85 S +ATOM 1265 CE MET B 36 23.662 1.119 12.338 1.00 23.44 C +ATOM 1266 H MET B 36 23.929 -3.187 9.853 1.00 15.00 H +ATOM 1267 N ASN B 37 27.986 -2.485 10.207 1.00 22.03 N +ATOM 1268 CA ASN B 37 28.949 -3.438 10.791 1.00 23.18 C +ATOM 1269 C ASN B 37 29.378 -3.126 12.225 1.00 19.96 C +ATOM 1270 O ASN B 37 29.725 -2.007 12.566 1.00 20.91 O +ATOM 1271 CB ASN B 37 30.132 -3.676 9.826 1.00 27.49 C +ATOM 1272 CG ASN B 37 30.702 -5.077 10.023 1.00 35.24 C +ATOM 1273 OD1 ASN B 37 30.397 -5.788 10.963 1.00 41.93 O +ATOM 1274 ND2 ASN B 37 31.570 -5.480 9.113 1.00 36.98 N +ATOM 1275 H ASN B 37 28.195 -1.569 9.874 1.00 15.00 H +ATOM 1276 HD21 ASN B 37 31.921 -6.393 9.305 1.00 15.00 H +ATOM 1277 HD22 ASN B 37 31.883 -4.926 8.350 1.00 15.00 H +ATOM 1278 N LEU B 38 29.309 -4.142 13.064 1.00 16.38 N +ATOM 1279 CA LEU B 38 29.572 -3.902 14.486 1.00 13.73 C +ATOM 1280 C LEU B 38 30.672 -4.815 15.041 1.00 16.59 C +ATOM 1281 O LEU B 38 30.881 -5.966 14.639 1.00 18.31 O +ATOM 1282 CB LEU B 38 28.261 -4.104 15.252 1.00 8.78 C +ATOM 1283 CG LEU B 38 27.534 -2.931 15.893 1.00 8.20 C +ATOM 1284 CD1 LEU B 38 27.680 -1.620 15.152 1.00 6.79 C +ATOM 1285 CD2 LEU B 38 26.049 -3.255 16.082 1.00 9.67 C +ATOM 1286 H LEU B 38 29.106 -5.046 12.686 1.00 15.00 H +ATOM 1287 N PRO B 39 31.437 -4.284 16.011 1.00 16.54 N +ATOM 1288 CA PRO B 39 32.392 -5.211 16.638 1.00 16.80 C +ATOM 1289 C PRO B 39 31.710 -6.381 17.333 1.00 18.98 C +ATOM 1290 O PRO B 39 30.861 -6.185 18.187 1.00 23.65 O +ATOM 1291 CB PRO B 39 33.194 -4.307 17.571 1.00 11.55 C +ATOM 1292 CG PRO B 39 32.285 -3.098 17.816 1.00 18.60 C +ATOM 1293 CD PRO B 39 31.499 -2.919 16.509 1.00 15.25 C +ATOM 1294 N GLY B 40 32.112 -7.602 16.940 1.00 19.65 N +ATOM 1295 CA GLY B 40 31.768 -8.774 17.771 1.00 19.46 C +ATOM 1296 C GLY B 40 31.086 -10.008 17.131 1.00 19.70 C +ATOM 1297 O GLY B 40 30.880 -10.132 15.928 1.00 16.77 O +ATOM 1298 H GLY B 40 32.609 -7.655 16.081 1.00 15.00 H +ATOM 1299 N LYS B 41 30.735 -10.942 18.032 1.00 22.02 N +ATOM 1300 CA LYS B 41 29.912 -12.108 17.617 1.00 23.82 C +ATOM 1301 C LYS B 41 28.393 -11.915 17.692 1.00 21.29 C +ATOM 1302 O LYS B 41 27.859 -11.242 18.567 1.00 25.33 O +ATOM 1303 CB LYS B 41 30.291 -13.337 18.450 1.00 28.74 C +ATOM 1304 CG LYS B 41 31.518 -14.026 17.845 1.00 36.82 C +ATOM 1305 CD LYS B 41 32.275 -14.891 18.859 1.00 43.84 C +ATOM 1306 CE LYS B 41 33.584 -15.475 18.292 1.00 50.21 C +ATOM 1307 NZ LYS B 41 34.272 -16.305 19.307 1.00 53.29 N +ATOM 1308 H LYS B 41 30.884 -10.710 18.991 1.00 15.00 H +ATOM 1309 HZ1 LYS B 41 34.471 -15.730 20.151 1.00 15.00 H +ATOM 1310 HZ2 LYS B 41 33.664 -17.106 19.573 1.00 15.00 H +ATOM 1311 HZ3 LYS B 41 35.165 -16.665 18.913 1.00 15.00 H +ATOM 1312 N TRP B 42 27.716 -12.539 16.733 1.00 17.46 N +ATOM 1313 CA TRP B 42 26.251 -12.403 16.649 1.00 13.49 C +ATOM 1314 C TRP B 42 25.510 -13.703 16.324 1.00 12.15 C +ATOM 1315 O TRP B 42 26.051 -14.654 15.782 1.00 14.95 O +ATOM 1316 CB TRP B 42 25.920 -11.301 15.634 1.00 12.14 C +ATOM 1317 CG TRP B 42 26.433 -11.709 14.276 1.00 13.33 C +ATOM 1318 CD1 TRP B 42 27.694 -11.399 13.751 1.00 11.85 C +ATOM 1319 CD2 TRP B 42 25.816 -12.577 13.295 1.00 13.96 C +ATOM 1320 NE1 TRP B 42 27.895 -12.010 12.555 1.00 15.10 N +ATOM 1321 CE2 TRP B 42 26.761 -12.752 12.231 1.00 16.59 C +ATOM 1322 CE3 TRP B 42 24.574 -13.230 13.225 1.00 15.64 C +ATOM 1323 CZ2 TRP B 42 26.437 -13.571 11.121 1.00 13.61 C +ATOM 1324 CZ3 TRP B 42 24.267 -14.045 12.116 1.00 15.99 C +ATOM 1325 CH2 TRP B 42 25.190 -14.212 11.063 1.00 13.09 C +ATOM 1326 H TRP B 42 28.224 -13.083 16.070 1.00 15.00 H +ATOM 1327 HE1 TRP B 42 28.703 -11.932 12.009 1.00 15.00 H +ATOM 1328 N LYS B 43 24.230 -13.726 16.645 1.00 14.76 N +ATOM 1329 CA LYS B 43 23.372 -14.840 16.156 1.00 15.01 C +ATOM 1330 C LYS B 43 22.199 -14.340 15.321 1.00 11.60 C +ATOM 1331 O LYS B 43 21.748 -13.221 15.518 1.00 8.57 O +ATOM 1332 CB LYS B 43 22.767 -15.644 17.315 1.00 16.41 C +ATOM 1333 CG LYS B 43 23.607 -15.698 18.598 1.00 25.64 C +ATOM 1334 CD LYS B 43 22.793 -16.192 19.807 1.00 30.49 C +ATOM 1335 CE LYS B 43 23.348 -15.681 21.147 1.00 36.04 C +ATOM 1336 NZ LYS B 43 22.471 -16.056 22.271 1.00 38.16 N +ATOM 1337 H LYS B 43 23.865 -12.950 17.161 1.00 15.00 H +ATOM 1338 HZ1 LYS B 43 22.222 -17.062 22.183 1.00 15.00 H +ATOM 1339 HZ2 LYS B 43 22.986 -15.906 23.162 1.00 15.00 H +ATOM 1340 HZ3 LYS B 43 21.605 -15.481 22.263 1.00 15.00 H +ATOM 1341 N PRO B 44 21.685 -15.153 14.386 1.00 11.50 N +ATOM 1342 CA PRO B 44 20.414 -14.773 13.752 1.00 10.15 C +ATOM 1343 C PRO B 44 19.083 -15.026 14.525 1.00 14.71 C +ATOM 1344 O PRO B 44 18.892 -15.789 15.474 1.00 15.94 O +ATOM 1345 CB PRO B 44 20.520 -15.507 12.434 1.00 7.39 C +ATOM 1346 CG PRO B 44 21.262 -16.797 12.740 1.00 10.30 C +ATOM 1347 CD PRO B 44 22.250 -16.379 13.839 1.00 15.80 C +ATOM 1348 N LYS B 45 18.106 -14.284 14.016 1.00 14.12 N +ATOM 1349 CA LYS B 45 16.794 -14.321 14.642 1.00 7.59 C +ATOM 1350 C LYS B 45 15.674 -14.033 13.602 1.00 10.68 C +ATOM 1351 O LYS B 45 15.874 -13.253 12.677 1.00 13.93 O +ATOM 1352 CB LYS B 45 16.948 -13.268 15.700 1.00 2.27 C +ATOM 1353 CG LYS B 45 16.151 -13.533 16.934 1.00 10.10 C +ATOM 1354 CD LYS B 45 15.901 -12.228 17.660 1.00 13.52 C +ATOM 1355 CE LYS B 45 14.845 -12.483 18.738 1.00 22.70 C +ATOM 1356 NZ LYS B 45 14.288 -11.214 19.244 1.00 24.26 N +ATOM 1357 H LYS B 45 18.350 -13.597 13.327 1.00 15.00 H +ATOM 1358 HZ1 LYS B 45 13.969 -10.630 18.445 1.00 15.00 H +ATOM 1359 HZ2 LYS B 45 13.480 -11.422 19.864 1.00 15.00 H +ATOM 1360 HZ3 LYS B 45 15.017 -10.705 19.784 1.00 15.00 H +ATOM 1361 N MET B 46 14.490 -14.663 13.752 1.00 15.78 N +ATOM 1362 CA MET B 46 13.281 -14.132 13.037 1.00 13.78 C +ATOM 1363 C MET B 46 12.336 -13.203 13.877 1.00 11.68 C +ATOM 1364 O MET B 46 11.738 -13.624 14.856 1.00 11.56 O +ATOM 1365 CB MET B 46 12.405 -15.249 12.457 1.00 7.23 C +ATOM 1366 CG MET B 46 13.121 -16.153 11.481 1.00 10.18 C +ATOM 1367 SD MET B 46 13.485 -15.302 9.972 1.00 15.69 S +ATOM 1368 CE MET B 46 11.863 -15.290 9.206 1.00 8.69 C +ATOM 1369 H MET B 46 14.423 -15.366 14.457 1.00 15.00 H +ATOM 1370 N ILE B 47 12.207 -11.923 13.471 1.00 11.05 N +ATOM 1371 CA ILE B 47 11.224 -11.056 14.153 1.00 8.18 C +ATOM 1372 C ILE B 47 10.063 -10.567 13.256 1.00 6.17 C +ATOM 1373 O ILE B 47 10.203 -10.268 12.071 1.00 4.21 O +ATOM 1374 CB ILE B 47 11.868 -9.870 14.915 1.00 6.47 C +ATOM 1375 CG1 ILE B 47 12.676 -8.934 14.035 1.00 8.49 C +ATOM 1376 CG2 ILE B 47 12.748 -10.294 16.084 1.00 2.00 C +ATOM 1377 CD1 ILE B 47 12.795 -7.565 14.730 1.00 7.40 C +ATOM 1378 H ILE B 47 12.692 -11.654 12.636 1.00 15.00 H +ATOM 1379 N GLY B 48 8.867 -10.542 13.860 1.00 7.20 N +ATOM 1380 CA GLY B 48 7.681 -10.220 13.032 1.00 8.57 C +ATOM 1381 C GLY B 48 6.758 -9.082 13.466 1.00 9.75 C +ATOM 1382 O GLY B 48 6.748 -8.612 14.598 1.00 8.98 O +ATOM 1383 H GLY B 48 8.821 -10.741 14.834 1.00 15.00 H +ATOM 1384 N GLY B 49 5.941 -8.656 12.514 1.00 13.64 N +ATOM 1385 CA GLY B 49 4.937 -7.642 12.885 1.00 12.84 C +ATOM 1386 C GLY B 49 4.027 -7.270 11.734 1.00 15.22 C +ATOM 1387 O GLY B 49 3.748 -8.129 10.915 1.00 18.27 O +ATOM 1388 H GLY B 49 5.989 -9.057 11.606 1.00 15.00 H +ATOM 1389 N ILE B 50 3.573 -6.002 11.639 1.00 13.68 N +ATOM 1390 CA ILE B 50 2.706 -5.646 10.491 1.00 11.58 C +ATOM 1391 C ILE B 50 3.278 -6.090 9.113 1.00 13.86 C +ATOM 1392 O ILE B 50 4.400 -5.782 8.730 1.00 20.94 O +ATOM 1393 CB ILE B 50 2.409 -4.126 10.524 1.00 10.42 C +ATOM 1394 CG1 ILE B 50 1.846 -3.670 11.872 1.00 7.91 C +ATOM 1395 CG2 ILE B 50 1.502 -3.590 9.395 1.00 2.54 C +ATOM 1396 CD1 ILE B 50 0.604 -4.431 12.287 1.00 8.46 C +ATOM 1397 H ILE B 50 3.886 -5.334 12.323 1.00 15.00 H +ATOM 1398 N GLY B 51 2.506 -6.887 8.376 1.00 12.85 N +ATOM 1399 CA GLY B 51 3.070 -7.232 7.062 1.00 11.85 C +ATOM 1400 C GLY B 51 3.804 -8.561 7.004 1.00 11.64 C +ATOM 1401 O GLY B 51 3.910 -9.207 5.975 1.00 13.97 O +ATOM 1402 H GLY B 51 1.636 -7.226 8.725 1.00 15.00 H +ATOM 1403 N GLY B 52 4.281 -8.956 8.192 1.00 10.16 N +ATOM 1404 CA GLY B 52 5.063 -10.188 8.325 1.00 8.77 C +ATOM 1405 C GLY B 52 6.412 -10.082 9.085 1.00 10.56 C +ATOM 1406 O GLY B 52 6.637 -9.230 9.933 1.00 11.23 O +ATOM 1407 H GLY B 52 4.104 -8.383 8.992 1.00 15.00 H +ATOM 1408 N PHE B 53 7.281 -11.045 8.747 1.00 11.07 N +ATOM 1409 CA PHE B 53 8.617 -11.307 9.317 1.00 11.70 C +ATOM 1410 C PHE B 53 9.829 -10.842 8.488 1.00 15.80 C +ATOM 1411 O PHE B 53 9.897 -11.013 7.274 1.00 18.07 O +ATOM 1412 CB PHE B 53 8.808 -12.806 9.572 1.00 4.31 C +ATOM 1413 CG PHE B 53 8.086 -13.211 10.823 1.00 4.87 C +ATOM 1414 CD1 PHE B 53 6.707 -13.481 10.761 1.00 6.81 C +ATOM 1415 CD2 PHE B 53 8.807 -13.338 12.023 1.00 2.00 C +ATOM 1416 CE1 PHE B 53 6.043 -13.950 11.908 1.00 10.37 C +ATOM 1417 CE2 PHE B 53 8.152 -13.838 13.157 1.00 4.35 C +ATOM 1418 CZ PHE B 53 6.780 -14.160 13.088 1.00 4.36 C +ATOM 1419 H PHE B 53 6.973 -11.592 7.970 1.00 15.00 H +ATOM 1420 N ILE B 54 10.807 -10.278 9.234 1.00 16.52 N +ATOM 1421 CA ILE B 54 12.170 -10.098 8.704 1.00 10.33 C +ATOM 1422 C ILE B 54 13.260 -10.938 9.408 1.00 9.77 C +ATOM 1423 O ILE B 54 13.132 -11.362 10.558 1.00 7.99 O +ATOM 1424 CB ILE B 54 12.572 -8.613 8.634 1.00 6.25 C +ATOM 1425 CG1 ILE B 54 12.653 -7.928 10.004 1.00 9.81 C +ATOM 1426 CG2 ILE B 54 11.639 -7.857 7.703 1.00 2.00 C +ATOM 1427 CD1 ILE B 54 13.384 -6.579 9.991 1.00 2.88 C +ATOM 1428 H ILE B 54 10.591 -10.082 10.192 1.00 15.00 H +ATOM 1429 N LYS B 55 14.367 -11.147 8.652 1.00 10.99 N +ATOM 1430 CA LYS B 55 15.595 -11.645 9.329 1.00 10.11 C +ATOM 1431 C LYS B 55 16.630 -10.591 9.723 1.00 5.92 C +ATOM 1432 O LYS B 55 16.878 -9.611 9.044 1.00 6.28 O +ATOM 1433 CB LYS B 55 16.267 -12.792 8.562 1.00 12.08 C +ATOM 1434 CG LYS B 55 17.209 -13.621 9.428 1.00 18.95 C +ATOM 1435 CD LYS B 55 17.995 -14.639 8.595 1.00 26.21 C +ATOM 1436 CE LYS B 55 19.344 -14.978 9.238 1.00 30.94 C +ATOM 1437 NZ LYS B 55 20.154 -15.900 8.409 1.00 35.50 N +ATOM 1438 H LYS B 55 14.363 -10.794 7.720 1.00 15.00 H +ATOM 1439 HZ1 LYS B 55 19.567 -16.713 8.131 1.00 15.00 H +ATOM 1440 HZ2 LYS B 55 20.484 -15.400 7.560 1.00 15.00 H +ATOM 1441 HZ3 LYS B 55 20.969 -16.233 8.962 1.00 15.00 H +ATOM 1442 N VAL B 56 17.170 -10.858 10.902 1.00 8.08 N +ATOM 1443 CA VAL B 56 17.925 -9.967 11.800 1.00 8.36 C +ATOM 1444 C VAL B 56 19.180 -10.675 12.405 1.00 9.26 C +ATOM 1445 O VAL B 56 19.237 -11.905 12.504 1.00 10.25 O +ATOM 1446 CB VAL B 56 16.825 -9.604 12.832 1.00 11.67 C +ATOM 1447 CG1 VAL B 56 17.084 -9.976 14.294 1.00 12.60 C +ATOM 1448 CG2 VAL B 56 16.255 -8.214 12.568 1.00 14.41 C +ATOM 1449 H VAL B 56 16.866 -11.733 11.281 1.00 15.00 H +ATOM 1450 N ARG B 57 20.168 -9.866 12.832 1.00 8.70 N +ATOM 1451 CA ARG B 57 21.337 -10.349 13.610 1.00 10.33 C +ATOM 1452 C ARG B 57 21.395 -9.718 14.992 1.00 10.16 C +ATOM 1453 O ARG B 57 21.362 -8.504 15.149 1.00 9.24 O +ATOM 1454 CB ARG B 57 22.727 -10.090 12.937 1.00 8.35 C +ATOM 1455 CG ARG B 57 22.713 -10.404 11.425 1.00 13.65 C +ATOM 1456 CD ARG B 57 24.024 -10.465 10.619 1.00 11.84 C +ATOM 1457 NE ARG B 57 24.804 -9.225 10.674 1.00 16.18 N +ATOM 1458 CZ ARG B 57 24.649 -8.242 9.749 1.00 22.99 C +ATOM 1459 NH1 ARG B 57 23.787 -8.366 8.737 1.00 24.07 N +ATOM 1460 NH2 ARG B 57 25.371 -7.121 9.840 1.00 19.42 N +ATOM 1461 H ARG B 57 20.044 -8.904 12.610 1.00 15.00 H +ATOM 1462 HE ARG B 57 25.451 -9.064 11.420 1.00 15.00 H +ATOM 1463 HH11 ARG B 57 23.234 -9.194 8.644 1.00 15.00 H +ATOM 1464 HH12 ARG B 57 23.691 -7.628 8.068 1.00 15.00 H +ATOM 1465 HH21 ARG B 57 26.017 -7.011 10.597 1.00 15.00 H +ATOM 1466 HH22 ARG B 57 25.270 -6.397 9.158 1.00 15.00 H +ATOM 1467 N GLN B 58 21.486 -10.570 15.988 1.00 7.03 N +ATOM 1468 CA GLN B 58 21.592 -10.082 17.357 1.00 10.22 C +ATOM 1469 C GLN B 58 22.996 -9.771 17.916 1.00 13.31 C +ATOM 1470 O GLN B 58 23.802 -10.678 18.113 1.00 16.89 O +ATOM 1471 CB GLN B 58 20.886 -11.120 18.237 1.00 12.64 C +ATOM 1472 CG GLN B 58 21.070 -10.886 19.729 1.00 17.77 C +ATOM 1473 CD GLN B 58 20.058 -11.736 20.440 1.00 25.70 C +ATOM 1474 OE1 GLN B 58 19.913 -12.907 20.192 1.00 33.64 O +ATOM 1475 NE2 GLN B 58 19.283 -11.126 21.315 1.00 30.17 N +ATOM 1476 H GLN B 58 21.408 -11.533 15.773 1.00 15.00 H +ATOM 1477 HE21 GLN B 58 18.621 -11.771 21.684 1.00 15.00 H +ATOM 1478 HE22 GLN B 58 19.338 -10.167 21.559 1.00 15.00 H +ATOM 1479 N TYR B 59 23.236 -8.475 18.241 1.00 11.16 N +ATOM 1480 CA TYR B 59 24.436 -8.173 19.042 1.00 7.33 C +ATOM 1481 C TYR B 59 24.160 -7.804 20.484 1.00 7.47 C +ATOM 1482 O TYR B 59 23.241 -7.060 20.840 1.00 10.58 O +ATOM 1483 CB TYR B 59 25.371 -7.105 18.436 1.00 4.61 C +ATOM 1484 CG TYR B 59 25.778 -7.327 16.992 1.00 2.00 C +ATOM 1485 CD1 TYR B 59 24.840 -7.147 15.954 1.00 3.44 C +ATOM 1486 CD2 TYR B 59 27.113 -7.657 16.698 1.00 2.40 C +ATOM 1487 CE1 TYR B 59 25.261 -7.249 14.608 1.00 7.27 C +ATOM 1488 CE2 TYR B 59 27.540 -7.767 15.353 1.00 2.54 C +ATOM 1489 CZ TYR B 59 26.618 -7.530 14.311 1.00 7.43 C +ATOM 1490 OH TYR B 59 27.042 -7.529 12.985 1.00 11.55 O +ATOM 1491 H TYR B 59 22.548 -7.789 17.999 1.00 15.00 H +ATOM 1492 HH TYR B 59 27.983 -7.657 12.954 1.00 15.00 H +ATOM 1493 N ASP B 60 25.010 -8.383 21.321 1.00 5.52 N +ATOM 1494 CA ASP B 60 24.952 -8.043 22.752 1.00 11.07 C +ATOM 1495 C ASP B 60 25.991 -7.060 23.263 1.00 13.43 C +ATOM 1496 O ASP B 60 27.047 -6.935 22.676 1.00 20.73 O +ATOM 1497 CB ASP B 60 25.082 -9.282 23.617 1.00 15.28 C +ATOM 1498 CG ASP B 60 23.954 -10.241 23.296 1.00 18.44 C +ATOM 1499 OD1 ASP B 60 22.860 -9.744 23.015 1.00 16.85 O +ATOM 1500 OD2 ASP B 60 24.181 -11.465 23.320 1.00 19.95 O +ATOM 1501 H ASP B 60 25.741 -8.939 20.927 1.00 15.00 H +ATOM 1502 N GLN B 61 25.680 -6.359 24.359 1.00 11.99 N +ATOM 1503 CA GLN B 61 26.655 -5.387 24.929 1.00 14.03 C +ATOM 1504 C GLN B 61 27.100 -4.131 24.148 1.00 12.65 C +ATOM 1505 O GLN B 61 28.092 -3.460 24.385 1.00 9.03 O +ATOM 1506 CB GLN B 61 27.843 -6.114 25.593 1.00 24.34 C +ATOM 1507 CG GLN B 61 27.531 -6.962 26.835 1.00 35.39 C +ATOM 1508 CD GLN B 61 26.983 -6.063 27.946 1.00 47.74 C +ATOM 1509 OE1 GLN B 61 26.140 -5.195 27.786 1.00 51.02 O +ATOM 1510 NE2 GLN B 61 27.471 -6.306 29.148 1.00 55.07 N +ATOM 1511 H GLN B 61 24.795 -6.513 24.791 1.00 15.00 H +ATOM 1512 HE21 GLN B 61 27.031 -5.678 29.788 1.00 15.00 H +ATOM 1513 HE22 GLN B 61 28.160 -6.986 29.364 1.00 15.00 H +ATOM 1514 N ILE B 62 26.251 -3.796 23.179 1.00 15.70 N +ATOM 1515 CA ILE B 62 26.481 -2.555 22.443 1.00 12.03 C +ATOM 1516 C ILE B 62 26.180 -1.354 23.300 1.00 14.39 C +ATOM 1517 O ILE B 62 25.092 -1.272 23.856 1.00 12.23 O +ATOM 1518 CB ILE B 62 25.600 -2.457 21.182 1.00 5.49 C +ATOM 1519 CG1 ILE B 62 25.559 -3.776 20.432 1.00 5.59 C +ATOM 1520 CG2 ILE B 62 26.128 -1.327 20.278 1.00 3.31 C +ATOM 1521 CD1 ILE B 62 26.921 -4.324 19.958 1.00 7.41 C +ATOM 1522 H ILE B 62 25.381 -4.278 23.102 1.00 15.00 H +ATOM 1523 N PRO B 63 27.164 -0.428 23.385 1.00 15.61 N +ATOM 1524 CA PRO B 63 26.906 0.898 23.941 1.00 13.48 C +ATOM 1525 C PRO B 63 26.293 1.795 22.909 1.00 13.82 C +ATOM 1526 O PRO B 63 26.734 1.853 21.766 1.00 15.11 O +ATOM 1527 CB PRO B 63 28.303 1.391 24.340 1.00 14.26 C +ATOM 1528 CG PRO B 63 29.197 0.154 24.279 1.00 19.67 C +ATOM 1529 CD PRO B 63 28.572 -0.618 23.111 1.00 19.48 C +ATOM 1530 N VAL B 64 25.233 2.488 23.357 1.00 14.77 N +ATOM 1531 CA VAL B 64 24.634 3.508 22.485 1.00 13.40 C +ATOM 1532 C VAL B 64 24.339 4.803 23.230 1.00 15.46 C +ATOM 1533 O VAL B 64 23.944 4.810 24.387 1.00 16.60 O +ATOM 1534 CB VAL B 64 23.501 2.988 21.503 1.00 11.21 C +ATOM 1535 CG1 VAL B 64 22.926 1.611 21.779 1.00 3.55 C +ATOM 1536 CG2 VAL B 64 22.439 4.014 21.112 1.00 8.00 C +ATOM 1537 H VAL B 64 24.918 2.327 24.293 1.00 15.00 H +ATOM 1538 N GLU B 65 24.606 5.911 22.539 1.00 16.43 N +ATOM 1539 CA GLU B 65 24.175 7.152 23.161 1.00 18.66 C +ATOM 1540 C GLU B 65 22.979 7.838 22.511 1.00 19.98 C +ATOM 1541 O GLU B 65 22.969 8.218 21.351 1.00 20.05 O +ATOM 1542 CB GLU B 65 25.336 8.115 23.378 1.00 21.70 C +ATOM 1543 CG GLU B 65 24.919 9.208 24.341 1.00 29.65 C +ATOM 1544 CD GLU B 65 26.083 10.070 24.736 1.00 36.74 C +ATOM 1545 OE1 GLU B 65 26.320 11.055 24.038 1.00 38.38 O +ATOM 1546 OE2 GLU B 65 26.723 9.772 25.754 1.00 42.36 O +ATOM 1547 H GLU B 65 25.013 5.841 21.629 1.00 15.00 H +ATOM 1548 N ILE B 66 21.940 7.962 23.333 1.00 18.67 N +ATOM 1549 CA ILE B 66 20.655 8.450 22.838 1.00 21.20 C +ATOM 1550 C ILE B 66 20.204 9.728 23.515 1.00 22.01 C +ATOM 1551 O ILE B 66 20.030 9.800 24.731 1.00 17.93 O +ATOM 1552 CB ILE B 66 19.633 7.322 22.954 1.00 29.17 C +ATOM 1553 CG1 ILE B 66 18.184 7.765 22.953 1.00 29.67 C +ATOM 1554 CG2 ILE B 66 19.883 6.414 24.176 1.00 36.07 C +ATOM 1555 CD1 ILE B 66 17.378 6.470 22.919 1.00 37.39 C +ATOM 1556 H ILE B 66 22.084 7.662 24.277 1.00 15.00 H +ATOM 1557 N CYS B 67 20.130 10.773 22.653 1.00 21.67 N +ATOM 1558 CA CYS B 67 19.868 12.129 23.183 1.00 24.86 C +ATOM 1559 C CYS B 67 20.683 12.628 24.398 1.00 27.18 C +ATOM 1560 O CYS B 67 20.158 13.217 25.331 1.00 32.07 O +ATOM 1561 CB CYS B 67 18.379 12.323 23.536 1.00 26.01 C +ATOM 1562 SG CYS B 67 17.441 13.262 22.312 1.00 31.34 S +ATOM 1563 H CYS B 67 20.189 10.569 21.672 1.00 15.00 H +ATOM 1564 N GLY B 68 21.999 12.356 24.407 1.00 25.32 N +ATOM 1565 CA GLY B 68 22.716 12.679 25.663 1.00 19.59 C +ATOM 1566 C GLY B 68 22.794 11.604 26.757 1.00 19.67 C +ATOM 1567 O GLY B 68 23.457 11.726 27.772 1.00 20.47 O +ATOM 1568 H GLY B 68 22.406 11.891 23.626 1.00 15.00 H +ATOM 1569 N HIS B 69 22.110 10.491 26.512 1.00 19.22 N +ATOM 1570 CA HIS B 69 22.143 9.499 27.575 1.00 21.19 C +ATOM 1571 C HIS B 69 22.852 8.196 27.168 1.00 23.33 C +ATOM 1572 O HIS B 69 22.624 7.632 26.113 1.00 25.34 O +ATOM 1573 CB HIS B 69 20.703 9.191 28.092 1.00 25.56 C +ATOM 1574 CG HIS B 69 19.843 10.386 28.515 1.00 28.62 C +ATOM 1575 ND1 HIS B 69 19.325 10.554 29.754 1.00 28.41 N +ATOM 1576 CD2 HIS B 69 19.453 11.490 27.750 1.00 30.83 C +ATOM 1577 CE1 HIS B 69 18.641 11.738 29.777 1.00 30.39 C +ATOM 1578 NE2 HIS B 69 18.726 12.315 28.538 1.00 33.59 N +ATOM 1579 H HIS B 69 21.463 10.446 25.757 1.00 15.00 H +ATOM 1580 HD1 HIS B 69 19.357 9.932 30.504 1.00 15.00 H +ATOM 1581 N LYS B 70 23.683 7.692 28.070 1.00 26.10 N +ATOM 1582 CA LYS B 70 24.147 6.296 27.941 1.00 26.44 C +ATOM 1583 C LYS B 70 23.153 5.138 28.154 1.00 24.20 C +ATOM 1584 O LYS B 70 22.630 4.904 29.238 1.00 22.46 O +ATOM 1585 CB LYS B 70 25.305 5.947 28.897 1.00 32.97 C +ATOM 1586 CG LYS B 70 25.920 7.049 29.766 1.00 45.39 C +ATOM 1587 CD LYS B 70 27.070 7.863 29.144 1.00 55.83 C +ATOM 1588 CE LYS B 70 27.628 8.851 30.192 1.00 61.60 C +ATOM 1589 NZ LYS B 70 29.049 9.144 29.936 1.00 66.82 N +ATOM 1590 H LYS B 70 23.780 8.222 28.908 1.00 15.00 H +ATOM 1591 HZ1 LYS B 70 29.401 8.506 29.193 1.00 15.00 H +ATOM 1592 HZ2 LYS B 70 29.168 10.130 29.630 1.00 15.00 H +ATOM 1593 HZ3 LYS B 70 29.597 8.979 30.806 1.00 15.00 H +ATOM 1594 N ALA B 71 23.009 4.349 27.090 1.00 21.63 N +ATOM 1595 CA ALA B 71 22.576 2.978 27.368 1.00 18.01 C +ATOM 1596 C ALA B 71 23.596 1.930 26.894 1.00 16.20 C +ATOM 1597 O ALA B 71 24.524 2.199 26.131 1.00 17.84 O +ATOM 1598 CB ALA B 71 21.223 2.724 26.702 1.00 15.87 C +ATOM 1599 H ALA B 71 23.336 4.643 26.191 1.00 15.00 H +ATOM 1600 N ILE B 72 23.382 0.708 27.363 1.00 13.59 N +ATOM 1601 CA ILE B 72 24.104 -0.478 26.873 1.00 15.46 C +ATOM 1602 C ILE B 72 23.229 -1.722 26.797 1.00 13.71 C +ATOM 1603 O ILE B 72 22.621 -2.213 27.750 1.00 16.33 O +ATOM 1604 CB ILE B 72 25.348 -0.855 27.715 1.00 20.10 C +ATOM 1605 CG1 ILE B 72 26.167 0.377 28.088 1.00 26.26 C +ATOM 1606 CG2 ILE B 72 26.252 -1.857 26.968 1.00 20.07 C +ATOM 1607 CD1 ILE B 72 27.266 0.065 29.097 1.00 32.25 C +ATOM 1608 H ILE B 72 22.708 0.658 28.101 1.00 15.00 H +ATOM 1609 N GLY B 73 23.201 -2.239 25.596 1.00 11.67 N +ATOM 1610 CA GLY B 73 22.655 -3.574 25.482 1.00 8.87 C +ATOM 1611 C GLY B 73 22.522 -4.085 24.067 1.00 6.58 C +ATOM 1612 O GLY B 73 23.303 -3.787 23.177 1.00 5.20 O +ATOM 1613 H GLY B 73 23.670 -1.766 24.857 1.00 15.00 H +ATOM 1614 N THR B 74 21.478 -4.898 23.926 1.00 6.84 N +ATOM 1615 CA THR B 74 21.186 -5.594 22.663 1.00 11.08 C +ATOM 1616 C THR B 74 20.493 -4.851 21.500 1.00 14.36 C +ATOM 1617 O THR B 74 19.344 -4.398 21.562 1.00 14.96 O +ATOM 1618 CB THR B 74 20.471 -6.889 23.036 1.00 8.01 C +ATOM 1619 OG1 THR B 74 21.331 -7.561 23.970 1.00 8.78 O +ATOM 1620 CG2 THR B 74 20.123 -7.812 21.873 1.00 3.87 C +ATOM 1621 H THR B 74 20.903 -5.031 24.731 1.00 15.00 H +ATOM 1622 HG1 THR B 74 22.051 -7.890 23.448 1.00 15.00 H +ATOM 1623 N VAL B 75 21.280 -4.770 20.393 1.00 14.46 N +ATOM 1624 CA VAL B 75 20.635 -4.294 19.154 1.00 10.05 C +ATOM 1625 C VAL B 75 20.396 -5.411 18.134 1.00 11.79 C +ATOM 1626 O VAL B 75 21.175 -6.357 18.057 1.00 16.56 O +ATOM 1627 CB VAL B 75 21.386 -3.109 18.544 1.00 5.97 C +ATOM 1628 CG1 VAL B 75 21.650 -2.004 19.576 1.00 2.00 C +ATOM 1629 CG2 VAL B 75 22.664 -3.549 17.855 1.00 7.87 C +ATOM 1630 H VAL B 75 22.195 -5.175 20.425 1.00 15.00 H +ATOM 1631 N LEU B 76 19.274 -5.301 17.401 1.00 6.91 N +ATOM 1632 CA LEU B 76 19.017 -6.238 16.306 1.00 3.96 C +ATOM 1633 C LEU B 76 19.276 -5.547 14.995 1.00 5.63 C +ATOM 1634 O LEU B 76 18.674 -4.505 14.789 1.00 6.81 O +ATOM 1635 CB LEU B 76 17.553 -6.658 16.291 1.00 5.49 C +ATOM 1636 CG LEU B 76 17.041 -7.743 17.238 1.00 6.70 C +ATOM 1637 CD1 LEU B 76 17.919 -8.081 18.439 1.00 9.14 C +ATOM 1638 CD2 LEU B 76 15.677 -7.341 17.731 1.00 3.57 C +ATOM 1639 H LEU B 76 18.652 -4.536 17.575 1.00 15.00 H +ATOM 1640 N VAL B 77 20.185 -6.095 14.140 1.00 9.13 N +ATOM 1641 CA VAL B 77 20.380 -5.444 12.823 1.00 5.95 C +ATOM 1642 C VAL B 77 19.859 -6.220 11.609 1.00 8.66 C +ATOM 1643 O VAL B 77 19.810 -7.436 11.611 1.00 12.59 O +ATOM 1644 CB VAL B 77 21.782 -4.796 12.651 1.00 7.05 C +ATOM 1645 CG1 VAL B 77 22.481 -4.562 14.004 1.00 6.71 C +ATOM 1646 CG2 VAL B 77 22.699 -5.406 11.601 1.00 4.38 C +ATOM 1647 H VAL B 77 20.697 -6.896 14.446 1.00 15.00 H +ATOM 1648 N GLY B 78 19.381 -5.499 10.595 1.00 8.15 N +ATOM 1649 CA GLY B 78 18.603 -6.169 9.534 1.00 3.81 C +ATOM 1650 C GLY B 78 17.921 -5.111 8.659 1.00 5.65 C +ATOM 1651 O GLY B 78 18.077 -3.923 8.917 1.00 5.08 O +ATOM 1652 H GLY B 78 19.401 -4.503 10.690 1.00 15.00 H +ATOM 1653 N PRO B 79 17.158 -5.518 7.614 1.00 5.18 N +ATOM 1654 CA PRO B 79 16.657 -4.546 6.644 1.00 2.92 C +ATOM 1655 C PRO B 79 15.390 -3.757 7.007 1.00 9.24 C +ATOM 1656 O PRO B 79 14.341 -3.835 6.391 1.00 14.52 O +ATOM 1657 CB PRO B 79 16.548 -5.391 5.396 1.00 2.02 C +ATOM 1658 CG PRO B 79 16.054 -6.736 5.949 1.00 2.52 C +ATOM 1659 CD PRO B 79 16.794 -6.881 7.274 1.00 4.34 C +ATOM 1660 N THR B 80 15.532 -2.889 8.004 1.00 10.43 N +ATOM 1661 CA THR B 80 14.414 -1.968 8.250 1.00 10.86 C +ATOM 1662 C THR B 80 14.497 -0.600 7.557 1.00 13.07 C +ATOM 1663 O THR B 80 15.558 0.016 7.484 1.00 19.01 O +ATOM 1664 CB THR B 80 14.277 -1.755 9.751 1.00 9.00 C +ATOM 1665 OG1 THR B 80 13.272 -0.766 10.037 1.00 10.99 O +ATOM 1666 CG2 THR B 80 15.638 -1.318 10.308 1.00 12.20 C +ATOM 1667 H THR B 80 16.405 -2.887 8.491 1.00 15.00 H +ATOM 1668 HG1 THR B 80 13.456 -0.448 10.925 1.00 15.00 H +ATOM 1669 N PRO B 81 13.357 -0.063 7.046 1.00 12.42 N +ATOM 1670 CA PRO B 81 13.412 1.341 6.572 1.00 13.21 C +ATOM 1671 C PRO B 81 13.581 2.406 7.662 1.00 12.96 C +ATOM 1672 O PRO B 81 13.811 3.579 7.400 1.00 11.59 O +ATOM 1673 CB PRO B 81 12.105 1.495 5.796 1.00 11.64 C +ATOM 1674 CG PRO B 81 11.143 0.471 6.400 1.00 8.50 C +ATOM 1675 CD PRO B 81 12.053 -0.684 6.808 1.00 11.98 C +ATOM 1676 N VAL B 82 13.446 1.928 8.912 1.00 13.68 N +ATOM 1677 CA VAL B 82 13.561 2.838 10.064 1.00 13.36 C +ATOM 1678 C VAL B 82 14.236 2.271 11.334 1.00 13.68 C +ATOM 1679 O VAL B 82 14.088 1.127 11.760 1.00 16.22 O +ATOM 1680 CB VAL B 82 12.166 3.484 10.323 1.00 14.41 C +ATOM 1681 CG1 VAL B 82 11.063 2.448 10.552 1.00 15.43 C +ATOM 1682 CG2 VAL B 82 12.195 4.590 11.382 1.00 11.95 C +ATOM 1683 H VAL B 82 13.191 0.971 9.049 1.00 15.00 H +ATOM 1684 N ASN B 83 15.025 3.157 11.932 1.00 12.01 N +ATOM 1685 CA ASN B 83 15.666 2.791 13.194 1.00 10.29 C +ATOM 1686 C ASN B 83 14.749 2.975 14.382 1.00 10.32 C +ATOM 1687 O ASN B 83 14.326 4.076 14.683 1.00 10.57 O +ATOM 1688 CB ASN B 83 16.893 3.665 13.454 1.00 12.27 C +ATOM 1689 CG ASN B 83 18.006 3.484 12.423 1.00 15.73 C +ATOM 1690 OD1 ASN B 83 18.331 2.413 11.945 1.00 15.61 O +ATOM 1691 ND2 ASN B 83 18.625 4.608 12.090 1.00 14.21 N +ATOM 1692 H ASN B 83 15.112 4.055 11.508 1.00 15.00 H +ATOM 1693 HD21 ASN B 83 19.364 4.496 11.434 1.00 15.00 H +ATOM 1694 HD22 ASN B 83 18.324 5.482 12.478 1.00 15.00 H +ATOM 1695 N ILE B 84 14.477 1.868 15.060 1.00 9.64 N +ATOM 1696 CA ILE B 84 13.566 1.901 16.204 1.00 6.41 C +ATOM 1697 C ILE B 84 14.247 1.541 17.523 1.00 4.30 C +ATOM 1698 O ILE B 84 14.832 0.478 17.661 1.00 2.00 O +ATOM 1699 CB ILE B 84 12.385 0.935 15.879 1.00 10.02 C +ATOM 1700 CG1 ILE B 84 11.366 1.514 14.928 1.00 8.83 C +ATOM 1701 CG2 ILE B 84 11.566 0.418 17.051 1.00 13.45 C +ATOM 1702 CD1 ILE B 84 10.834 0.320 14.179 1.00 13.89 C +ATOM 1703 H ILE B 84 14.881 1.013 14.728 1.00 15.00 H +ATOM 1704 N ILE B 85 14.100 2.481 18.481 1.00 2.41 N +ATOM 1705 CA ILE B 85 14.438 2.258 19.883 1.00 2.00 C +ATOM 1706 C ILE B 85 13.254 1.658 20.664 1.00 4.79 C +ATOM 1707 O ILE B 85 12.239 2.291 20.911 1.00 7.52 O +ATOM 1708 CB ILE B 85 14.902 3.586 20.555 1.00 2.00 C +ATOM 1709 CG1 ILE B 85 16.010 4.266 19.743 1.00 5.76 C +ATOM 1710 CG2 ILE B 85 15.426 3.416 22.009 1.00 2.00 C +ATOM 1711 CD1 ILE B 85 17.379 3.572 19.680 1.00 2.00 C +ATOM 1712 H ILE B 85 13.583 3.301 18.224 1.00 15.00 H +ATOM 1713 N GLY B 86 13.433 0.396 21.043 1.00 5.77 N +ATOM 1714 CA GLY B 86 12.423 -0.340 21.815 1.00 2.16 C +ATOM 1715 C GLY B 86 12.550 -0.181 23.328 1.00 4.53 C +ATOM 1716 O GLY B 86 13.503 0.392 23.860 1.00 6.76 O +ATOM 1717 H GLY B 86 14.339 0.022 20.849 1.00 15.00 H +ATOM 1718 N ARG B 87 11.557 -0.749 24.017 1.00 3.38 N +ATOM 1719 CA ARG B 87 11.510 -0.755 25.479 1.00 2.44 C +ATOM 1720 C ARG B 87 12.725 -1.248 26.266 1.00 5.65 C +ATOM 1721 O ARG B 87 12.956 -0.806 27.381 1.00 13.25 O +ATOM 1722 CB ARG B 87 10.290 -1.528 25.906 1.00 7.47 C +ATOM 1723 CG ARG B 87 8.917 -0.959 25.491 1.00 8.87 C +ATOM 1724 CD ARG B 87 7.801 -2.039 25.487 1.00 7.94 C +ATOM 1725 NE ARG B 87 7.774 -2.654 26.794 1.00 5.94 N +ATOM 1726 CZ ARG B 87 8.189 -3.922 26.991 1.00 6.37 C +ATOM 1727 NH1 ARG B 87 8.179 -4.849 26.041 1.00 2.00 N +ATOM 1728 NH2 ARG B 87 8.637 -4.237 28.197 1.00 10.76 N +ATOM 1729 H ARG B 87 10.767 -1.026 23.480 1.00 15.00 H +ATOM 1730 HE ARG B 87 7.682 -2.071 27.601 1.00 15.00 H +ATOM 1731 HH11 ARG B 87 7.853 -4.627 25.123 1.00 15.00 H +ATOM 1732 HH12 ARG B 87 8.503 -5.772 26.246 1.00 15.00 H +ATOM 1733 HH21 ARG B 87 8.653 -3.541 28.915 1.00 15.00 H +ATOM 1734 HH22 ARG B 87 8.959 -5.165 28.391 1.00 15.00 H +ATOM 1735 N ASN B 88 13.552 -2.137 25.667 1.00 4.58 N +ATOM 1736 CA ASN B 88 14.830 -2.535 26.304 1.00 4.31 C +ATOM 1737 C ASN B 88 15.915 -1.471 26.592 1.00 6.99 C +ATOM 1738 O ASN B 88 16.718 -1.548 27.513 1.00 10.50 O +ATOM 1739 CB ASN B 88 15.458 -3.730 25.561 1.00 2.00 C +ATOM 1740 CG ASN B 88 16.103 -3.340 24.263 1.00 4.25 C +ATOM 1741 OD1 ASN B 88 15.559 -2.581 23.473 1.00 6.48 O +ATOM 1742 ND2 ASN B 88 17.308 -3.865 24.045 1.00 2.00 N +ATOM 1743 H ASN B 88 13.264 -2.501 24.783 1.00 15.00 H +ATOM 1744 HD21 ASN B 88 17.747 -3.648 23.174 1.00 15.00 H +ATOM 1745 HD22 ASN B 88 17.759 -4.444 24.722 1.00 15.00 H +ATOM 1746 N LEU B 89 15.903 -0.476 25.702 1.00 6.35 N +ATOM 1747 CA LEU B 89 16.787 0.686 25.809 1.00 2.00 C +ATOM 1748 C LEU B 89 16.077 1.846 26.476 1.00 2.18 C +ATOM 1749 O LEU B 89 16.600 2.478 27.382 1.00 4.96 O +ATOM 1750 CB LEU B 89 17.326 1.021 24.395 1.00 3.14 C +ATOM 1751 CG LEU B 89 18.799 0.609 24.116 1.00 4.86 C +ATOM 1752 CD1 LEU B 89 19.161 -0.777 24.667 1.00 8.03 C +ATOM 1753 CD2 LEU B 89 19.205 0.739 22.651 1.00 2.06 C +ATOM 1754 H LEU B 89 15.259 -0.599 24.942 1.00 15.00 H +ATOM 1755 N LEU B 90 14.800 2.061 26.082 1.00 6.66 N +ATOM 1756 CA LEU B 90 13.932 3.133 26.689 1.00 6.20 C +ATOM 1757 C LEU B 90 13.854 3.200 28.214 1.00 4.35 C +ATOM 1758 O LEU B 90 13.775 4.235 28.869 1.00 5.39 O +ATOM 1759 CB LEU B 90 12.465 3.015 26.184 1.00 8.53 C +ATOM 1760 CG LEU B 90 11.936 3.857 24.981 1.00 5.53 C +ATOM 1761 CD1 LEU B 90 13.007 4.601 24.193 1.00 2.00 C +ATOM 1762 CD2 LEU B 90 10.944 3.065 24.112 1.00 3.50 C +ATOM 1763 H LEU B 90 14.483 1.528 25.293 1.00 15.00 H +ATOM 1764 N THR B 91 13.883 2.005 28.787 1.00 5.72 N +ATOM 1765 CA THR B 91 13.936 2.005 30.248 1.00 8.62 C +ATOM 1766 C THR B 91 15.238 2.497 30.906 1.00 12.11 C +ATOM 1767 O THR B 91 15.268 3.135 31.946 1.00 12.10 O +ATOM 1768 CB THR B 91 13.563 0.625 30.757 1.00 8.36 C +ATOM 1769 OG1 THR B 91 14.488 -0.364 30.335 1.00 9.15 O +ATOM 1770 CG2 THR B 91 12.176 0.247 30.265 1.00 2.92 C +ATOM 1771 H THR B 91 13.883 1.154 28.259 1.00 15.00 H +ATOM 1772 HG1 THR B 91 13.997 -1.180 30.314 1.00 15.00 H +ATOM 1773 N GLN B 92 16.343 2.259 30.192 1.00 13.30 N +ATOM 1774 CA GLN B 92 17.639 2.763 30.654 1.00 13.01 C +ATOM 1775 C GLN B 92 17.807 4.289 30.707 1.00 16.58 C +ATOM 1776 O GLN B 92 18.555 4.840 31.504 1.00 21.33 O +ATOM 1777 CB GLN B 92 18.749 2.149 29.811 1.00 11.12 C +ATOM 1778 CG GLN B 92 18.915 0.652 30.094 1.00 7.58 C +ATOM 1779 CD GLN B 92 20.064 0.116 29.278 1.00 7.51 C +ATOM 1780 OE1 GLN B 92 21.087 0.737 29.085 1.00 9.84 O +ATOM 1781 NE2 GLN B 92 19.884 -1.074 28.761 1.00 6.92 N +ATOM 1782 H GLN B 92 16.253 1.748 29.339 1.00 15.00 H +ATOM 1783 HE21 GLN B 92 20.713 -1.454 28.349 1.00 15.00 H +ATOM 1784 HE22 GLN B 92 18.987 -1.510 28.793 1.00 15.00 H +ATOM 1785 N ILE B 93 17.045 4.968 29.837 1.00 12.87 N +ATOM 1786 CA ILE B 93 17.188 6.422 29.880 1.00 11.98 C +ATOM 1787 C ILE B 93 16.200 7.226 30.748 1.00 15.56 C +ATOM 1788 O ILE B 93 16.194 8.452 30.763 1.00 18.42 O +ATOM 1789 CB ILE B 93 17.265 6.997 28.459 1.00 13.13 C +ATOM 1790 CG1 ILE B 93 15.894 6.880 27.787 1.00 8.28 C +ATOM 1791 CG2 ILE B 93 18.397 6.268 27.707 1.00 11.44 C +ATOM 1792 CD1 ILE B 93 15.838 7.301 26.320 1.00 2.00 C +ATOM 1793 H ILE B 93 16.524 4.453 29.159 1.00 15.00 H +ATOM 1794 N GLY B 94 15.333 6.473 31.472 1.00 18.70 N +ATOM 1795 CA GLY B 94 14.292 7.114 32.314 1.00 15.92 C +ATOM 1796 C GLY B 94 12.929 7.432 31.657 1.00 20.12 C +ATOM 1797 O GLY B 94 12.145 8.270 32.096 1.00 21.88 O +ATOM 1798 H GLY B 94 15.472 5.483 31.470 1.00 15.00 H +ATOM 1799 N CYS B 95 12.677 6.696 30.551 1.00 17.65 N +ATOM 1800 CA CYS B 95 11.518 7.078 29.755 1.00 13.90 C +ATOM 1801 C CYS B 95 10.172 6.552 30.232 1.00 15.16 C +ATOM 1802 O CYS B 95 9.972 5.378 30.537 1.00 15.03 O +ATOM 1803 CB CYS B 95 11.751 6.682 28.326 1.00 17.96 C +ATOM 1804 SG CYS B 95 10.719 7.651 27.244 1.00 24.85 S +ATOM 1805 H CYS B 95 13.302 5.956 30.306 1.00 15.00 H +ATOM 1806 N THR B 96 9.255 7.512 30.304 1.00 14.17 N +ATOM 1807 CA THR B 96 7.892 7.277 30.822 1.00 10.50 C +ATOM 1808 C THR B 96 6.703 7.772 29.924 1.00 10.86 C +ATOM 1809 O THR B 96 6.776 8.715 29.137 1.00 10.68 O +ATOM 1810 CB THR B 96 7.876 7.836 32.244 1.00 7.42 C +ATOM 1811 OG1 THR B 96 7.122 7.049 33.131 1.00 18.33 O +ATOM 1812 CG2 THR B 96 7.423 9.268 32.346 1.00 7.05 C +ATOM 1813 H THR B 96 9.595 8.433 30.102 1.00 15.00 H +ATOM 1814 HG1 THR B 96 7.076 7.573 33.926 1.00 15.00 H +ATOM 1815 N LEU B 97 5.572 7.068 30.017 1.00 12.50 N +ATOM 1816 CA LEU B 97 4.381 7.555 29.292 1.00 9.08 C +ATOM 1817 C LEU B 97 3.341 8.244 30.248 1.00 10.28 C +ATOM 1818 O LEU B 97 2.995 7.752 31.323 1.00 4.98 O +ATOM 1819 CB LEU B 97 3.930 6.335 28.456 1.00 6.81 C +ATOM 1820 CG LEU B 97 2.975 6.301 27.249 1.00 2.00 C +ATOM 1821 CD1 LEU B 97 3.278 7.121 25.993 1.00 2.00 C +ATOM 1822 CD2 LEU B 97 3.030 4.874 26.782 1.00 2.00 C +ATOM 1823 H LEU B 97 5.557 6.271 30.624 1.00 15.00 H +ATOM 1824 N ASN B 98 2.906 9.456 29.840 1.00 11.81 N +ATOM 1825 CA ASN B 98 2.027 10.258 30.712 1.00 14.60 C +ATOM 1826 C ASN B 98 0.815 10.898 30.041 1.00 17.08 C +ATOM 1827 O ASN B 98 0.770 11.025 28.820 1.00 16.80 O +ATOM 1828 CB ASN B 98 2.741 11.428 31.309 1.00 15.57 C +ATOM 1829 CG ASN B 98 3.799 10.997 32.279 1.00 18.53 C +ATOM 1830 OD1 ASN B 98 4.988 11.013 32.015 1.00 14.88 O +ATOM 1831 ND2 ASN B 98 3.330 10.741 33.486 1.00 17.86 N +ATOM 1832 H ASN B 98 3.227 9.802 28.954 1.00 15.00 H +ATOM 1833 HD21 ASN B 98 4.036 10.609 34.175 1.00 15.00 H +ATOM 1834 HD22 ASN B 98 2.344 10.686 33.628 1.00 15.00 H +ATOM 1835 N PHE B 99 -0.104 11.294 30.941 1.00 20.23 N +ATOM 1836 CA PHE B 99 -1.522 10.899 31.041 1.00 20.55 C +ATOM 1837 C PHE B 99 -2.234 11.277 32.355 1.00 15.56 C +ATOM 1838 O PHE B 99 -3.448 11.150 32.489 0.00 16.69 O +ATOM 1839 CB PHE B 99 -2.373 11.019 29.759 1.00 22.25 C +ATOM 1840 CG PHE B 99 -2.820 9.586 29.541 1.00 25.51 C +ATOM 1841 CD1 PHE B 99 -1.892 8.647 29.026 1.00 25.13 C +ATOM 1842 CD2 PHE B 99 -4.113 9.170 29.940 1.00 28.47 C +ATOM 1843 CE1 PHE B 99 -2.222 7.274 28.976 1.00 21.04 C +ATOM 1844 CE2 PHE B 99 -4.446 7.799 29.894 1.00 25.86 C +ATOM 1845 CZ PHE B 99 -3.488 6.863 29.441 1.00 24.17 C +ATOM 1846 OXT PHE B 99 -1.554 11.525 33.354 0.00 16.69 O +ATOM 1847 H PHE B 99 0.193 11.604 31.840 1.00 15.00 H +TER 1848 PHE B 99 +HETATM 1849 C1 ARQ A 401 1.474 1.321 11.354 1.00 10.36 C +HETATM 1850 C2 ARQ A 401 0.562 0.252 12.036 1.00 10.59 C +HETATM 1851 C3 ARQ A 401 0.675 2.633 11.410 1.00 7.58 C +HETATM 1852 C4 ARQ A 401 1.852 1.006 9.891 1.00 4.50 C +HETATM 1853 O4 ARQ A 401 2.664 1.554 12.108 1.00 13.55 O +HETATM 1854 C30 ARQ A 401 3.511 0.571 12.400 1.00 11.18 C +HETATM 1855 O3 ARQ A 401 3.399 -0.533 11.970 1.00 9.15 O +HETATM 1856 N1 ARQ A 401 4.497 0.994 13.193 1.00 11.89 N +HETATM 1857 C5 ARQ A 401 5.716 0.269 13.558 1.00 14.02 C +HETATM 1858 C6 ARQ A 401 6.953 1.163 13.346 1.00 9.73 C +HETATM 1859 C7 ARQ A 401 6.975 1.824 11.998 1.00 9.34 C +HETATM 1860 C8 ARQ A 401 6.815 1.051 10.826 1.00 8.95 C +HETATM 1861 C9 ARQ A 401 6.791 1.701 9.574 1.00 6.26 C +HETATM 1862 C10 ARQ A 401 6.927 3.110 9.519 1.00 5.40 C +HETATM 1863 C11 ARQ A 401 7.114 3.232 11.941 1.00 8.18 C +HETATM 1864 C12 ARQ A 401 7.085 3.888 10.692 1.00 5.52 C +HETATM 1865 C13 ARQ A 401 5.642 -0.319 14.998 1.00 12.77 C +HETATM 1866 O1 ARQ A 401 5.248 0.651 15.980 1.00 8.69 O +HETATM 1867 C14 ARQ A 401 4.669 -1.525 15.008 1.00 14.15 C +HETATM 1868 N2 ARQ A 401 4.998 -2.669 15.910 1.00 16.35 N +HETATM 1869 C22 ARQ A 401 5.441 -2.219 17.249 1.00 15.50 C +HETATM 1870 C15 ARQ A 401 3.718 -3.441 16.024 1.00 12.33 C +HETATM 1871 C16 ARQ A 401 3.724 -4.695 16.883 1.00 6.95 C +HETATM 1872 C17 ARQ A 401 4.055 -5.940 16.308 1.00 9.51 C +HETATM 1873 C18 ARQ A 401 4.162 -7.106 17.109 1.00 9.70 C +HETATM 1874 C19 ARQ A 401 3.957 -7.006 18.505 1.00 3.77 C +HETATM 1875 C20 ARQ A 401 3.386 -4.632 18.248 1.00 8.21 C +HETATM 1876 C21 ARQ A 401 3.502 -5.791 19.063 1.00 7.45 C +HETATM 1877 N3 ARQ A 401 6.121 -3.333 15.291 1.00 13.41 N +HETATM 1878 C23 ARQ A 401 6.067 -4.033 14.140 1.00 20.01 C +HETATM 1879 O2 ARQ A 401 5.015 -4.224 13.523 1.00 22.49 O +HETATM 1880 C27 ARQ A 401 7.360 -4.579 13.674 1.00 23.08 C +HETATM 1881 C26 ARQ A 401 7.343 -5.490 12.582 1.00 23.69 C +HETATM 1882 C25 ARQ A 401 8.521 -6.101 12.123 1.00 18.68 C +HETATM 1883 C24 ARQ A 401 9.714 -5.796 12.796 1.00 19.95 C +HETATM 1884 C28 ARQ A 401 8.593 -4.222 14.279 1.00 25.64 C +HETATM 1885 C29 ARQ A 401 9.781 -4.839 13.838 1.00 23.32 C +HETATM 1886 HN1 ARQ A 401 4.325 1.941 13.433 0.00 0.00 H +HETATM 1887 H5 ARQ A 401 5.812 -0.555 12.861 0.00 0.00 H +HETATM 1888 H13 ARQ A 401 6.691 -0.707 15.134 0.00 0.00 H +HETATM 1889 HO1 ARQ A 401 4.272 0.697 16.063 0.00 0.00 H +HETATM 1890 HN3 ARQ A 401 7.032 -3.144 15.636 0.00 0.00 H +HETATM 1891 O HOH A 402 5.120 -2.430 11.475 1.00 17.90 O +HETATM 1892 H1 HOH A 402 4.703 -2.628 12.329 0.00 20.00 H +HETATM 1893 H2 HOH A 402 4.811 -1.521 11.387 0.00 20.00 H +HETATM 1894 O HOH A 403 8.333 -4.450 17.823 1.00 17.83 O +HETATM 1895 H1 HOH A 403 8.259 -3.544 17.504 0.00 20.00 H +HETATM 1896 H2 HOH A 403 7.430 -4.770 17.707 0.00 20.00 H +HETATM 1897 O HOH A 405 -1.392 10.401 12.400 1.00 25.70 O +HETATM 1898 H1 HOH A 405 -1.110 9.691 12.984 0.00 20.00 H +HETATM 1899 H2 HOH A 405 -1.196 11.201 12.890 0.00 20.00 H +HETATM 1900 O HOH A 406 -8.545 10.688 13.725 1.00 4.29 O +HETATM 1901 H1 HOH A 406 -8.105 11.169 13.015 0.00 20.00 H +HETATM 1902 H2 HOH A 406 -8.992 11.385 14.219 0.00 20.00 H +HETATM 1903 O HOH A 410 7.328 3.159 38.192 1.00 63.38 O +HETATM 1904 H1 HOH A 410 7.836 2.868 38.960 0.00 20.00 H +HETATM 1905 H2 HOH A 410 7.292 2.360 37.640 0.00 20.00 H +HETATM 1906 O HOH B 407 18.496 0.062 6.092 1.00 58.99 O +HETATM 1907 H1 HOH B 407 18.810 0.911 5.772 0.00 20.00 H +HETATM 1908 H2 HOH B 407 17.595 0.283 6.369 0.00 20.00 H +HETATM 1909 O HOH B 408 18.639 -4.883 26.553 1.00 13.69 O +HETATM 1910 H1 HOH B 408 19.047 -5.595 27.057 0.00 20.00 H +HETATM 1911 H2 HOH B 408 18.259 -4.326 27.243 0.00 20.00 H +HETATM 1912 O HOH B 409 10.120 3.111 32.180 1.00 13.85 O +HETATM 1913 H1 HOH B 409 10.839 3.269 32.796 0.00 20.00 H +HETATM 1914 H2 HOH B 409 10.029 3.959 31.733 0.00 20.00 H +CONECT 1849 1850 1851 1852 1853 +CONECT 1850 1849 +CONECT 1851 1849 +CONECT 1852 1849 +CONECT 1853 1849 1854 +CONECT 1854 1853 1855 1856 +CONECT 1855 1854 +CONECT 1856 1854 1857 1886 +CONECT 1857 1856 1858 1865 1887 +CONECT 1858 1857 1859 +CONECT 1859 1858 1860 1863 +CONECT 1860 1859 1861 +CONECT 1861 1860 1862 +CONECT 1862 1861 1864 +CONECT 1863 1859 1864 +CONECT 1864 1862 1863 +CONECT 1865 1857 1866 1867 1888 +CONECT 1866 1865 1889 +CONECT 1867 1865 1868 +CONECT 1868 1867 1869 1870 1877 +CONECT 1869 1868 +CONECT 1870 1868 1871 +CONECT 1871 1870 1872 1875 +CONECT 1872 1871 1873 +CONECT 1873 1872 1874 +CONECT 1874 1873 1876 +CONECT 1875 1871 1876 +CONECT 1876 1874 1875 +CONECT 1877 1868 1878 1890 +CONECT 1878 1877 1879 1880 +CONECT 1879 1878 +CONECT 1880 1878 1881 1884 +CONECT 1881 1880 1882 +CONECT 1882 1881 1883 +CONECT 1883 1882 1885 +CONECT 1884 1880 1885 +CONECT 1885 1883 1884 +CONECT 1886 1856 +CONECT 1887 1857 +CONECT 1888 1865 +CONECT 1889 1866 +CONECT 1890 1877 +MASTER 309 0 1 2 16 0 3 6 1912 2 42 16 +END diff --git a/moldesign-examples/data/bipyridine.sdf b/moldesign-examples/data/bipyridine.sdf new file mode 100644 index 0000000..fb1b482 --- /dev/null +++ b/moldesign-examples/data/bipyridine.sdf @@ -0,0 +1,47 @@ + + OpenBabel06291618093D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.7015 -1.2104 0.0598 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4095 -0.0497 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7311 1.1783 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6605 1.2269 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3724 0.0469 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6575 -1.1366 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9039 -0.1126 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5029 -1.3283 -0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8314 -1.3682 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6084 -0.2481 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0146 0.9870 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6706 1.0545 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2549 2.1214 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1641 2.1886 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4567 0.0509 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1771 -2.0879 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2721 -2.3596 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.6538 -0.3342 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5730 1.9036 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2478 2.0379 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 2 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 3 1 0 0 0 0 + 14 4 1 0 0 0 0 + 15 5 1 0 0 0 0 + 16 6 1 0 0 0 0 + 17 9 1 0 0 0 0 + 18 10 1 0 0 0 0 + 19 11 1 0 0 0 0 + 20 12 1 0 0 0 0 +M END +$$$$ diff --git a/moldesign-examples/data/buckyball.pdb b/moldesign-examples/data/buckyball.pdb new file mode 100644 index 0000000..708f292 --- /dev/null +++ b/moldesign-examples/data/buckyball.pdb @@ -0,0 +1,63 @@ +REMARK Accelrys ViewerPro PDB file +REMARK Created: Wed Nov 16 21:19:06 Central Standard Time 2005 +ATOM 1 C1 MOL 1 1.035 -2.824 -1.602 1.00 0.00 +ATOM 2 C2 MOL 1 2.235 -2.192 -1.346 1.00 0.00 +ATOM 3 C3 MOL 1 2.554 -1.034 -2.004 1.00 0.00 +ATOM 4 C4 MOL 1 1.676 -0.499 -2.925 1.00 0.00 +ATOM 5 C5 MOL 1 0.484 -1.126 -3.180 1.00 0.00 +ATOM 6 C6 MOL 1 0.163 -2.293 -2.516 1.00 0.00 +ATOM 7 C7 MOL 1 1.458 0.854 -2.957 1.00 0.00 +ATOM 8 C8 MOL 1 0.132 1.062 -3.231 1.00 0.00 +ATOM 9 C9 MOL 1 -0.470 -0.161 -3.369 1.00 0.00 +ATOM 10 C10 MOL 1 2.116 1.682 -2.069 1.00 0.00 +ATOM 11 C11 MOL 1 1.445 2.714 -1.465 1.00 0.00 +ATOM 12 C12 MOL 1 0.110 2.923 -1.743 1.00 0.00 +ATOM 13 C13 MOL 1 -0.545 2.100 -2.621 1.00 0.00 +ATOM 14 C14 MOL 1 2.988 1.151 -1.156 1.00 0.00 +ATOM 15 C15 MOL 1 3.208 -0.212 -1.124 1.00 0.00 +ATOM 16 C16 MOL 1 -1.818 1.908 -2.155 1.00 0.00 +ATOM 17 C17 MOL 1 -2.426 0.677 -2.292 1.00 0.00 +ATOM 18 C18 MOL 1 -1.752 -0.354 -2.896 1.00 0.00 +ATOM 19 C19 MOL 1 -2.071 -1.513 -2.237 1.00 0.00 +ATOM 20 C20 MOL 1 -1.110 -2.485 -2.047 1.00 0.00 +ATOM 21 C21 MOL 1 0.301 -3.345 -0.568 1.00 0.00 +ATOM 22 C22 MOL 1 -1.024 -3.135 -0.843 1.00 0.00 +ATOM 23 C23 MOL 1 -2.942 -1.200 -1.225 1.00 0.00 +ATOM 24 C24 MOL 1 -3.159 0.152 -1.262 1.00 0.00 +ATOM 25 C25 MOL 1 -1.957 2.618 -0.987 1.00 0.00 +ATOM 26 C26 MOL 1 -0.762 3.246 -0.732 1.00 0.00 +ATOM 27 C27 MOL 1 1.905 2.818 -0.179 1.00 0.00 +ATOM 28 C28 MOL 1 2.858 1.854 0.015 1.00 0.00 +ATOM 29 C29 MOL 1 3.292 -0.863 0.079 1.00 0.00 +ATOM 30 C30 MOL 1 2.691 -2.086 -0.058 1.00 0.00 +ATOM 31 C31 MOL 1 1.952 -2.611 0.983 1.00 0.00 +ATOM 32 C32 MOL 1 0.761 -3.238 0.729 1.00 0.00 +ATOM 33 C33 MOL 1 -1.899 -2.819 0.177 1.00 0.00 +ATOM 34 C34 MOL 1 -2.854 -1.856 -0.014 1.00 0.00 +ATOM 35 C35 MOL 1 -3.304 0.863 -0.082 1.00 0.00 +ATOM 36 C36 MOL 1 -2.717 2.098 0.048 1.00 0.00 +ATOM 37 C37 MOL 1 -0.294 3.372 0.565 1.00 0.00 +ATOM 38 C38 MOL 1 1.033 3.145 0.845 1.00 0.00 +ATOM 39 C39 MOL 1 2.944 1.197 1.225 1.00 0.00 +ATOM 40 C40 MOL 1 3.158 -0.156 1.257 1.00 0.00 +ATOM 41 C41 MOL 1 2.427 -0.678 2.291 1.00 0.00 +ATOM 42 C42 MOL 1 1.821 -1.910 2.155 1.00 0.00 +ATOM 43 C43 MOL 1 -0.108 -2.927 1.743 1.00 0.00 +ATOM 44 C44 MOL 1 -1.444 -2.716 1.464 1.00 0.00 +ATOM 45 C45 MOL 1 -2.995 -1.158 1.159 1.00 0.00 +ATOM 46 C46 MOL 1 -3.236 0.206 1.124 1.00 0.00 +ATOM 47 C47 MOL 1 -2.270 2.215 1.309 1.00 0.00 +ATOM 48 C48 MOL 1 -1.025 2.877 1.577 1.00 0.00 +ATOM 49 C49 MOL 1 1.131 2.506 2.057 1.00 0.00 +ATOM 50 C50 MOL 1 2.081 1.515 2.244 1.00 0.00 +ATOM 51 C51 MOL 1 1.761 0.353 2.905 1.00 0.00 +ATOM 52 C52 MOL 1 0.549 -2.107 2.622 1.00 0.00 +ATOM 53 C53 MOL 1 -2.121 -1.690 2.076 1.00 0.00 +ATOM 54 C54 MOL 1 -2.608 1.006 2.000 1.00 0.00 +ATOM 55 C55 MOL 1 -0.111 2.317 2.530 1.00 0.00 +ATOM 56 C56 MOL 1 -0.445 1.106 3.224 1.00 0.00 +ATOM 57 C57 MOL 1 0.482 0.150 3.396 1.00 0.00 +ATOM 58 C58 MOL 1 -0.129 -1.072 3.243 1.00 0.00 +ATOM 59 C59 MOL 1 -1.464 -0.874 2.982 1.00 0.00 +ATOM 60 C60 MOL 1 -1.690 0.449 2.954 1.00 0.00 +TER diff --git a/moldesign-examples/data/butane.xyz b/moldesign-examples/data/butane.xyz new file mode 100644 index 0000000..8cdabf3 --- /dev/null +++ b/moldesign-examples/data/butane.xyz @@ -0,0 +1,16 @@ +14 + +C 1.07084 -0.13841 -0.05668 +C 0.57475 0.27291 1.32171 +C 1.06176 1.66053 1.74189 +C 0.56567 2.76742 0.82323 +H 0.68453 0.52482 -0.83667 +H 0.73394 -1.15211 -0.29441 +H 2.16362 -0.12102 -0.09931 +H -0.51968 0.24172 1.34052 +H 0.92655 -0.46188 2.05688 +H 0.70996 1.86405 2.76119 +H 2.15619 1.67604 1.77485 +H -0.52710 2.77659 0.77811 +H 0.90257 3.74271 1.18778 +H 0.95198 2.64830 -0.19366 diff --git a/moldesign-examples/data/nuc.inpcrd b/moldesign-examples/data/nuc.inpcrd new file mode 100644 index 0000000..eb93b55 --- /dev/null +++ b/moldesign-examples/data/nuc.inpcrd @@ -0,0 +1,769 @@ +default_name + 1534 + -0.4230000 -8.1500000 -2.0940000 0.4270000 -7.8260000 -1.7880000 + 1.4430000 -7.5100000 -2.7560000 1.1000000 -6.7450000 -3.4530000 + 1.6740000 -8.4230000 -3.3050000 2.6950000 -7.0200000 -2.0530000 + 3.5740000 -7.0560000 -2.6960000 2.4770000 -5.6300000 -1.8230000 + 2.3080000 -5.3330000 -0.4520000 3.0910000 -4.7000000 -0.0350000 + 1.0980000 -4.4680000 -0.3700000 -0.2290000 -4.8310000 -0.3850000 + -0.5030000 -5.8750000 -0.4170000 -1.0500000 -3.8300000 -0.2960000 + -0.2190000 -2.7210000 -0.2170000 -0.4820000 -1.3460000 -0.1050000 + -1.7190000 -0.8320000 -0.0510000 -1.8480000 0.1660000 0.0300000 + -2.5220000 -1.4430000 -0.0910000 0.5750000 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C6 DA5 1 0 -0.482 -1.346 -0.105 1.00 0.00 C +ATOM 17 N6 DA5 1 0 -1.719 -0.832 -0.051 1.00 0.00 N +ATOM 18 H61 DA5 1 0 -1.848 0.166 0.030 1.00 0.00 H +ATOM 19 H62 DA5 1 0 -2.522 -1.443 -0.091 1.00 0.00 H +ATOM 20 N1 DA5 1 0 0.575 -0.516 -0.051 1.00 0.00 N +ATOM 21 C2 DA5 1 0 1.802 -1.033 -0.105 1.00 0.00 C +ATOM 22 H2 DA5 1 0 2.665 -0.385 -0.062 1.00 0.00 H +ATOM 23 N3 DA5 1 0 2.168 -2.292 -0.209 1.00 0.00 N +ATOM 24 C4 DA5 1 0 1.091 -3.102 -0.262 1.00 0.00 C +ATOM 25 C3' DA5 1 0 2.950 -7.607 -0.665 1.00 0.00 C +ATOM 26 H3' DA5 1 0 2.586 -8.629 -0.554 1.00 0.00 H +ATOM 27 C2' DA5 1 0 2.148 -6.679 0.247 1.00 0.00 C +ATOM 28 H2' DA5 1 0 1.344 -7.241 0.722 1.00 0.00 H +ATOM 29 H2'' DA5 1 0 2.804 -6.267 1.014 1.00 0.00 H +ATOM 30 O3' DA5 1 0 4.324 -7.545 -0.307 1.00 0.00 O +ATOM 31 P DA 1 1 4.728 -7.626 1.239 1.00 0.00 P +ATOM 32 OP1 DA 1 1 6.009 -8.356 1.380 1.00 0.00 O +ATOM 33 OP2 DA 1 1 3.592 -8.164 2.021 1.00 0.00 O +ATOM 34 O5' DA 1 1 4.945 -6.081 1.592 1.00 0.00 O +ATOM 35 C5' DA 1 1 5.582 -5.227 0.624 1.00 0.00 C +ATOM 36 H5' DA 1 1 4.855 -4.809 -0.072 1.00 0.00 H +ATOM 37 H5'' DA 1 1 6.306 -5.829 0.075 1.00 0.00 H +ATOM 38 C4' DA 1 1 6.306 -4.095 1.327 1.00 0.00 C +ATOM 39 H4' DA 1 1 7.038 -3.607 0.684 1.00 0.00 H +ATOM 40 O4' DA 1 1 5.313 -3.099 1.557 1.00 0.00 O +ATOM 41 C1' DA 1 1 5.002 -2.958 2.928 1.00 0.00 C +ATOM 42 H1' DA 1 1 5.264 -1.986 3.346 1.00 0.00 H +ATOM 43 N9 DA 1 1 3.515 -2.969 3.010 1.00 0.00 N +ATOM 44 C8 DA 1 1 2.654 -4.043 2.995 1.00 0.00 C +ATOM 45 H8 DA 1 1 3.046 -5.049 2.963 1.00 0.00 H +ATOM 46 N7 DA 1 1 1.402 -3.715 3.084 1.00 0.00 N +ATOM 47 C5 DA 1 1 1.422 -2.330 3.163 1.00 0.00 C +ATOM 48 C6 DA 1 1 0.401 -1.373 3.275 1.00 0.00 C +ATOM 49 N6 DA 1 1 -0.902 -1.684 3.329 1.00 0.00 N +ATOM 50 H61 DA 1 1 -1.593 -0.952 3.410 1.00 0.00 H +ATOM 51 H62 DA 1 1 -1.193 -2.650 3.289 1.00 0.00 H +ATOM 52 N1 DA 1 1 0.769 -0.079 3.329 1.00 0.00 N +ATOM 53 C2 DA 1 1 2.065 0.223 3.275 1.00 0.00 C +ATOM 54 H2 DA 1 1 2.382 1.255 3.318 1.00 0.00 H +ATOM 55 N3 DA 1 1 3.101 -0.580 3.171 1.00 0.00 N +ATOM 56 C4 DA 1 1 2.705 -1.868 3.118 1.00 0.00 C +ATOM 57 C3' DA 1 1 6.858 -4.420 2.715 1.00 0.00 C +ATOM 58 H3' DA 1 1 7.164 -5.460 2.826 1.00 0.00 H +ATOM 59 C2' DA 1 1 5.664 -4.141 3.627 1.00 0.00 C +ATOM 60 H2' DA 1 1 5.344 -5.069 4.102 1.00 0.00 H +ATOM 61 H2'' DA 1 1 5.952 -3.422 4.394 1.00 0.00 H +ATOM 62 O3' DA 1 1 7.933 -3.562 3.073 1.00 0.00 O +ATOM 63 P DA 1 2 8.308 -3.390 4.619 1.00 0.00 P +ATOM 64 OP1 DA 1 2 9.773 -3.228 4.760 1.00 0.00 O +ATOM 65 OP2 DA 1 2 7.705 -4.493 5.401 1.00 0.00 O +ATOM 66 O5' DA 1 2 7.575 -2.013 4.972 1.00 0.00 O +ATOM 67 C5' DA 1 2 7.588 -0.948 4.004 1.00 0.00 C +ATOM 68 H5' DA 1 2 6.754 -1.037 3.308 1.00 0.00 H +ATOM 69 H5'' DA 1 2 8.528 -1.010 3.455 1.00 0.00 H +ATOM 70 C4' DA 1 2 7.509 0.394 4.707 1.00 0.00 C +ATOM 71 H4' DA 1 2 7.815 1.219 4.064 1.00 0.00 H +ATOM 72 O4' DA 1 2 6.120 0.616 4.937 1.00 0.00 O +ATOM 73 C1' DA 1 2 5.785 0.547 6.308 1.00 0.00 C +ATOM 74 H1' DA 1 2 5.425 1.487 6.725 1.00 0.00 H +ATOM 75 N9 DA 1 2 4.589 -0.336 6.390 1.00 0.00 N +ATOM 76 C8 DA 1 2 4.523 -1.711 6.375 1.00 0.00 C +ATOM 77 H8 DA 1 2 5.432 -2.294 6.343 1.00 0.00 H +ATOM 78 N7 DA 1 2 3.318 -2.182 6.464 1.00 0.00 N +ATOM 79 C5 DA 1 2 2.520 -1.050 6.543 1.00 0.00 C +ATOM 80 C6 DA 1 2 1.131 -0.875 6.655 1.00 0.00 C +ATOM 81 N6 DA 1 2 0.260 -1.892 6.709 1.00 0.00 N +ATOM 82 H61 DA 1 2 -0.729 -1.706 6.790 1.00 0.00 H +ATOM 83 H62 DA 1 2 0.593 -2.845 6.669 1.00 0.00 H +ATOM 84 N1 DA 1 2 0.669 0.388 6.709 1.00 0.00 N +ATOM 85 C2 DA 1 2 1.540 1.394 6.655 1.00 0.00 C +ATOM 86 H2 DA 1 2 1.189 2.415 6.698 1.00 0.00 H +ATOM 87 N3 DA 1 2 2.850 1.354 6.551 1.00 0.00 N +ATOM 88 C4 DA 1 2 3.287 0.079 6.498 1.00 0.00 C +ATOM 89 C3' DA 1 2 8.146 0.455 6.095 1.00 0.00 C +ATOM 90 H3' DA 1 2 9.005 -0.207 6.205 1.00 0.00 H +ATOM 91 C2' DA 1 2 7.016 -0.021 7.007 1.00 0.00 C +ATOM 92 H2' DA 1 2 7.302 -0.959 7.482 1.00 0.00 H +ATOM 93 H2'' DA 1 2 6.826 0.730 7.774 1.00 0.00 H +ATOM 94 O3' DA 1 2 8.512 1.781 6.453 1.00 0.00 O +ATOM 95 P DA 1 3 8.714 2.140 7.999 1.00 0.00 P +ATOM 96 OP1 DA 1 3 9.804 3.133 8.140 1.00 0.00 O +ATOM 97 OP2 DA 1 3 8.874 0.894 8.781 1.00 0.00 O +ATOM 98 O5' DA 1 3 7.312 2.824 8.352 1.00 0.00 O +ATOM 99 C5' DA 1 3 6.696 3.693 7.384 1.00 0.00 C +ATOM 100 H5' DA 1 3 6.074 3.130 6.689 1.00 0.00 H +ATOM 101 H5'' DA 1 3 7.492 4.195 6.834 1.00 0.00 H +ATOM 102 C4' DA 1 3 5.843 4.732 8.087 1.00 0.00 C +ATOM 103 H4' DA 1 3 5.606 5.579 7.443 1.00 0.00 H +ATOM 104 O4' DA 1 3 4.589 4.096 8.317 1.00 0.00 O +ATOM 105 C1' DA 1 3 4.359 3.843 9.688 1.00 0.00 C +ATOM 106 H1' DA 1 3 3.515 4.392 10.106 1.00 0.00 H +ATOM 107 N9 DA 1 3 3.910 2.425 9.770 1.00 0.00 N +ATOM 108 C8 DA 1 3 4.665 1.274 9.755 1.00 0.00 C +ATOM 109 H8 DA 1 3 5.743 1.336 9.723 1.00 0.00 H +ATOM 110 N7 DA 1 3 3.967 0.185 9.844 1.00 0.00 N +ATOM 111 C5 DA 1 3 2.656 0.632 9.923 1.00 0.00 C +ATOM 112 C6 DA 1 3 1.429 -0.043 10.035 1.00 0.00 C +ATOM 113 N6 DA 1 3 1.322 -1.378 10.089 1.00 0.00 N +ATOM 114 H61 DA 1 3 0.412 -1.809 10.170 1.00 0.00 H +ATOM 115 H62 DA 1 3 2.151 -1.953 10.049 1.00 0.00 H +ATOM 116 N1 DA 1 3 0.313 0.707 10.089 1.00 0.00 N +ATOM 117 C2 DA 1 3 0.426 2.033 10.035 1.00 0.00 C +ATOM 118 H2 DA 1 3 -0.457 2.653 10.078 1.00 0.00 H +ATOM 119 N3 DA 1 3 1.510 2.770 9.931 1.00 0.00 N +ATOM 120 C4 DA 1 3 2.613 1.996 9.878 1.00 0.00 C +ATOM 121 C3' DA 1 3 6.323 5.157 9.475 1.00 0.00 C +ATOM 122 H3' DA 1 3 7.407 5.127 9.586 1.00 0.00 H +ATOM 123 C2' DA 1 3 5.688 4.107 10.387 1.00 0.00 C +ATOM 124 H2' DA 1 3 6.471 3.516 10.862 1.00 0.00 H +ATOM 125 H2'' DA 1 3 5.093 4.603 11.154 1.00 0.00 H +ATOM 126 O3' DA 1 3 5.839 6.444 9.833 1.00 0.00 O +ATOM 127 P DA 1 4 5.792 6.854 11.379 1.00 0.00 P +ATOM 128 OP1 DA 1 4 6.090 8.297 11.520 1.00 0.00 O +ATOM 129 OP2 DA 1 4 6.654 5.939 12.161 1.00 0.00 O +ATOM 130 O5' DA 1 4 4.255 6.582 11.732 1.00 0.00 O +ATOM 131 C5' DA 1 4 3.246 6.924 10.764 1.00 0.00 C +ATOM 132 H5' DA 1 4 3.073 6.103 10.068 1.00 0.00 H +ATOM 133 H5'' DA 1 4 3.595 7.798 10.215 1.00 0.00 H +ATOM 134 C4' DA 1 4 1.946 7.263 11.467 1.00 0.00 C +ATOM 135 H4' DA 1 4 1.256 7.809 10.823 1.00 0.00 H +ATOM 136 O4' DA 1 4 1.305 6.011 11.697 1.00 0.00 O +ATOM 137 C1' DA 1 4 1.268 5.671 13.068 1.00 0.00 C +ATOM 138 H1' DA 1 4 0.263 5.619 13.486 1.00 0.00 H +ATOM 139 N9 DA 1 4 1.738 4.260 13.150 1.00 0.00 N +ATOM 140 C8 DA 1 4 3.025 3.773 13.135 1.00 0.00 C +ATOM 141 H8 DA 1 4 3.861 4.457 13.103 1.00 0.00 H +ATOM 142 N7 DA 1 4 3.100 2.481 13.224 1.00 0.00 N +ATOM 143 C5 DA 1 4 1.777 2.073 13.303 1.00 0.00 C +ATOM 144 C6 DA 1 4 1.181 0.806 13.415 1.00 0.00 C +ATOM 145 N6 DA 1 4 1.880 -0.338 13.469 1.00 0.00 N +ATOM 146 H61 DA 1 4 1.397 -1.221 13.550 1.00 0.00 H +ATOM 147 H62 DA 1 4 2.889 -0.316 13.429 1.00 0.00 H +ATOM 148 N1 DA 1 4 -0.162 0.756 13.469 1.00 0.00 N +ATOM 149 C2 DA 1 4 -0.850 1.895 13.415 1.00 0.00 C +ATOM 150 H2 DA 1 4 -1.929 1.877 13.458 1.00 0.00 H +ATOM 151 N3 DA 1 4 -0.407 3.129 13.311 1.00 0.00 N +ATOM 152 C4 DA 1 4 0.941 3.150 13.258 1.00 0.00 C +ATOM 153 C3' DA 1 4 2.084 7.888 12.855 1.00 0.00 C +ATOM 154 H3' DA 1 4 2.978 8.501 12.966 1.00 0.00 H +ATOM 155 C2' DA 1 4 2.188 6.666 13.767 1.00 0.00 C +ATOM 156 H2' DA 1 4 3.169 6.649 14.242 1.00 0.00 H +ATOM 157 H2'' DA 1 4 1.415 6.717 14.533 1.00 0.00 H +ATOM 158 O3' DA 1 4 0.936 8.645 13.213 1.00 0.00 O +ATOM 159 P DA 1 5 0.657 8.949 14.759 1.00 0.00 P +ATOM 160 OP1 DA 1 5 0.050 10.292 14.900 1.00 0.00 O +ATOM 161 OP2 DA 1 5 1.892 8.716 15.541 1.00 0.00 O +ATOM 162 O5' DA 1 5 -0.427 7.826 15.112 1.00 0.00 O +ATOM 163 C5' DA 1 5 -1.443 7.510 14.144 1.00 0.00 C +ATOM 164 H5' DA 1 5 -1.100 6.745 13.447 1.00 0.00 H +ATOM 165 H5'' DA 1 5 -1.674 8.423 13.595 1.00 0.00 H +ATOM 166 C4' DA 1 5 -2.695 7.020 14.847 1.00 0.00 C +ATOM 167 H4' DA 1 5 -3.574 7.056 14.204 1.00 0.00 H +ATOM 168 O4' DA 1 5 -2.477 5.630 15.077 1.00 0.00 O +ATOM 169 C1' DA 1 5 -2.308 5.333 16.448 1.00 0.00 C +ATOM 170 H1' DA 1 5 -3.091 4.700 16.865 1.00 0.00 H +ATOM 171 N9 DA 1 5 -1.098 4.468 16.530 1.00 0.00 N +ATOM 172 C8 DA 1 5 0.229 4.831 16.515 1.00 0.00 C +ATOM 173 H8 DA 1 5 0.503 5.875 16.483 1.00 0.00 H +ATOM 174 N7 DA 1 5 1.050 3.830 16.604 1.00 0.00 N +ATOM 175 C5 DA 1 5 0.219 2.721 16.683 1.00 0.00 C +ATOM 176 C6 DA 1 5 0.482 1.346 16.795 1.00 0.00 C +ATOM 177 N6 DA 1 5 1.719 0.832 16.849 1.00 0.00 N +ATOM 178 H61 DA 1 5 1.848 -0.166 16.930 1.00 0.00 H +ATOM 179 H62 DA 1 5 2.522 1.443 16.809 1.00 0.00 H +ATOM 180 N1 DA 1 5 -0.575 0.516 16.849 1.00 0.00 N +ATOM 181 C2 DA 1 5 -1.802 1.033 16.795 1.00 0.00 C +ATOM 182 H2 DA 1 5 -2.665 0.385 16.838 1.00 0.00 H +ATOM 183 N3 DA 1 5 -2.168 2.292 16.691 1.00 0.00 N +ATOM 184 C4 DA 1 5 -1.091 3.102 16.638 1.00 0.00 C +ATOM 185 C3' DA 1 5 -2.950 7.607 16.235 1.00 0.00 C +ATOM 186 H3' DA 1 5 -2.586 8.629 16.346 1.00 0.00 H +ATOM 187 C2' DA 1 5 -2.148 6.679 17.147 1.00 0.00 C +ATOM 188 H2' DA 1 5 -1.344 7.241 17.622 1.00 0.00 H +ATOM 189 H2'' DA 1 5 -2.804 6.267 17.914 1.00 0.00 H +ATOM 190 O3' DA 1 5 -4.324 7.545 16.593 1.00 0.00 O +ATOM 191 P DA 1 6 -4.728 7.626 18.139 1.00 0.00 P +ATOM 192 OP1 DA 1 6 -6.009 8.356 18.280 1.00 0.00 O +ATOM 193 OP2 DA 1 6 -3.592 8.164 18.921 1.00 0.00 O +ATOM 194 O5' DA 1 6 -4.945 6.081 18.492 1.00 0.00 O +ATOM 195 C5' DA 1 6 -5.582 5.227 17.524 1.00 0.00 C +ATOM 196 H5' DA 1 6 -4.855 4.809 16.828 1.00 0.00 H +ATOM 197 H5'' DA 1 6 -6.306 5.829 16.975 1.00 0.00 H +ATOM 198 C4' DA 1 6 -6.306 4.095 18.227 1.00 0.00 C +ATOM 199 H4' DA 1 6 -7.038 3.607 17.584 1.00 0.00 H +ATOM 200 O4' DA 1 6 -5.313 3.099 18.457 1.00 0.00 O +ATOM 201 C1' DA 1 6 -5.002 2.958 19.828 1.00 0.00 C +ATOM 202 H1' DA 1 6 -5.264 1.986 20.246 1.00 0.00 H +ATOM 203 N9 DA 1 6 -3.515 2.969 19.910 1.00 0.00 N +ATOM 204 C8 DA 1 6 -2.654 4.043 19.895 1.00 0.00 C +ATOM 205 H8 DA 1 6 -3.046 5.049 19.863 1.00 0.00 H +ATOM 206 N7 DA 1 6 -1.402 3.715 19.984 1.00 0.00 N +ATOM 207 C5 DA 1 6 -1.422 2.330 20.063 1.00 0.00 C +ATOM 208 C6 DA 1 6 -0.401 1.373 20.175 1.00 0.00 C +ATOM 209 N6 DA 1 6 0.902 1.684 20.229 1.00 0.00 N +ATOM 210 H61 DA 1 6 1.593 0.952 20.310 1.00 0.00 H +ATOM 211 H62 DA 1 6 1.193 2.650 20.189 1.00 0.00 H +ATOM 212 N1 DA 1 6 -0.769 0.079 20.229 1.00 0.00 N +ATOM 213 C2 DA 1 6 -2.065 -0.223 20.175 1.00 0.00 C +ATOM 214 H2 DA 1 6 -2.382 -1.255 20.218 1.00 0.00 H +ATOM 215 N3 DA 1 6 -3.101 0.580 20.071 1.00 0.00 N +ATOM 216 C4 DA 1 6 -2.705 1.868 20.018 1.00 0.00 C +ATOM 217 C3' DA 1 6 -6.858 4.420 19.615 1.00 0.00 C +ATOM 218 H3' DA 1 6 -7.164 5.460 19.726 1.00 0.00 H +ATOM 219 C2' DA 1 6 -5.664 4.141 20.527 1.00 0.00 C +ATOM 220 H2' DA 1 6 -5.344 5.069 21.002 1.00 0.00 H +ATOM 221 H2'' DA 1 6 -5.952 3.422 21.294 1.00 0.00 H +ATOM 222 O3' DA 1 6 -7.933 3.562 19.973 1.00 0.00 O +ATOM 223 P DA 1 7 -8.308 3.390 21.519 1.00 0.00 P +ATOM 224 OP1 DA 1 7 -9.773 3.228 21.660 1.00 0.00 O +ATOM 225 OP2 DA 1 7 -7.705 4.493 22.301 1.00 0.00 O +ATOM 226 O5' DA 1 7 -7.575 2.013 21.872 1.00 0.00 O +ATOM 227 C5' DA 1 7 -7.588 0.948 20.904 1.00 0.00 C +ATOM 228 H5' DA 1 7 -6.754 1.037 20.208 1.00 0.00 H +ATOM 229 H5'' DA 1 7 -8.528 1.010 20.355 1.00 0.00 H +ATOM 230 C4' DA 1 7 -7.509 -0.394 21.607 1.00 0.00 C +ATOM 231 H4' DA 1 7 -7.815 -1.219 20.964 1.00 0.00 H +ATOM 232 O4' DA 1 7 -6.120 -0.616 21.837 1.00 0.00 O +ATOM 233 C1' DA 1 7 -5.785 -0.547 23.208 1.00 0.00 C +ATOM 234 H1' DA 1 7 -5.425 -1.487 23.625 1.00 0.00 H +ATOM 235 N9 DA 1 7 -4.589 0.336 23.290 1.00 0.00 N +ATOM 236 C8 DA 1 7 -4.523 1.711 23.275 1.00 0.00 C +ATOM 237 H8 DA 1 7 -5.432 2.294 23.243 1.00 0.00 H +ATOM 238 N7 DA 1 7 -3.318 2.182 23.364 1.00 0.00 N +ATOM 239 C5 DA 1 7 -2.520 1.050 23.443 1.00 0.00 C +ATOM 240 C6 DA 1 7 -1.131 0.875 23.555 1.00 0.00 C +ATOM 241 N6 DA 1 7 -0.260 1.892 23.609 1.00 0.00 N +ATOM 242 H61 DA 1 7 0.729 1.706 23.690 1.00 0.00 H +ATOM 243 H62 DA 1 7 -0.593 2.845 23.569 1.00 0.00 H +ATOM 244 N1 DA 1 7 -0.669 -0.388 23.609 1.00 0.00 N +ATOM 245 C2 DA 1 7 -1.540 -1.394 23.555 1.00 0.00 C +ATOM 246 H2 DA 1 7 -1.189 -2.415 23.598 1.00 0.00 H +ATOM 247 N3 DA 1 7 -2.850 -1.354 23.451 1.00 0.00 N +ATOM 248 C4 DA 1 7 -3.287 -0.079 23.398 1.00 0.00 C +ATOM 249 C3' DA 1 7 -8.146 -0.455 22.995 1.00 0.00 C +ATOM 250 H3' DA 1 7 -9.005 0.207 23.105 1.00 0.00 H +ATOM 251 C2' DA 1 7 -7.016 0.021 23.907 1.00 0.00 C +ATOM 252 H2' DA 1 7 -7.302 0.959 24.382 1.00 0.00 H +ATOM 253 H2'' DA 1 7 -6.826 -0.730 24.674 1.00 0.00 H +ATOM 254 O3' DA 1 7 -8.512 -1.781 23.353 1.00 0.00 O +ATOM 255 P DA 1 8 -8.714 -2.140 24.899 1.00 0.00 P +ATOM 256 OP1 DA 1 8 -9.804 -3.133 25.040 1.00 0.00 O +ATOM 257 OP2 DA 1 8 -8.874 -0.894 25.681 1.00 0.00 O +ATOM 258 O5' DA 1 8 -7.312 -2.824 25.252 1.00 0.00 O +ATOM 259 C5' DA 1 8 -6.696 -3.693 24.284 1.00 0.00 C +ATOM 260 H5' DA 1 8 -6.074 -3.130 23.589 1.00 0.00 H +ATOM 261 H5'' DA 1 8 -7.492 -4.195 23.734 1.00 0.00 H +ATOM 262 C4' DA 1 8 -5.843 -4.732 24.987 1.00 0.00 C +ATOM 263 H4' DA 1 8 -5.606 -5.579 24.343 1.00 0.00 H +ATOM 264 O4' DA 1 8 -4.589 -4.096 25.217 1.00 0.00 O +ATOM 265 C1' DA 1 8 -4.359 -3.843 26.588 1.00 0.00 C +ATOM 266 H1' DA 1 8 -3.515 -4.392 27.006 1.00 0.00 H +ATOM 267 N9 DA 1 8 -3.910 -2.425 26.670 1.00 0.00 N +ATOM 268 C8 DA 1 8 -4.665 -1.274 26.655 1.00 0.00 C +ATOM 269 H8 DA 1 8 -5.743 -1.336 26.623 1.00 0.00 H +ATOM 270 N7 DA 1 8 -3.967 -0.185 26.744 1.00 0.00 N +ATOM 271 C5 DA 1 8 -2.656 -0.632 26.823 1.00 0.00 C +ATOM 272 C6 DA 1 8 -1.429 0.043 26.935 1.00 0.00 C +ATOM 273 N6 DA 1 8 -1.322 1.378 26.989 1.00 0.00 N +ATOM 274 H61 DA 1 8 -0.412 1.809 27.070 1.00 0.00 H +ATOM 275 H62 DA 1 8 -2.151 1.953 26.949 1.00 0.00 H +ATOM 276 N1 DA 1 8 -0.313 -0.707 26.989 1.00 0.00 N +ATOM 277 C2 DA 1 8 -0.426 -2.033 26.935 1.00 0.00 C +ATOM 278 H2 DA 1 8 0.457 -2.653 26.978 1.00 0.00 H +ATOM 279 N3 DA 1 8 -1.510 -2.770 26.831 1.00 0.00 N +ATOM 280 C4 DA 1 8 -2.613 -1.996 26.778 1.00 0.00 C +ATOM 281 C3' DA 1 8 -6.323 -5.157 26.375 1.00 0.00 C +ATOM 282 H3' DA 1 8 -7.407 -5.127 26.486 1.00 0.00 H +ATOM 283 C2' DA 1 8 -5.688 -4.107 27.287 1.00 0.00 C +ATOM 284 H2' DA 1 8 -6.471 -3.516 27.762 1.00 0.00 H +ATOM 285 H2'' DA 1 8 -5.093 -4.603 28.054 1.00 0.00 H +ATOM 286 O3' DA 1 8 -5.839 -6.444 26.733 1.00 0.00 O +ATOM 287 P DA 1 9 -5.792 -6.854 28.279 1.00 0.00 P +ATOM 288 OP1 DA 1 9 -6.090 -8.297 28.420 1.00 0.00 O +ATOM 289 OP2 DA 1 9 -6.654 -5.939 29.061 1.00 0.00 O +ATOM 290 O5' DA 1 9 -4.255 -6.582 28.632 1.00 0.00 O +ATOM 291 C5' DA 1 9 -3.246 -6.924 27.664 1.00 0.00 C +ATOM 292 H5' DA 1 9 -3.073 -6.103 26.968 1.00 0.00 H +ATOM 293 H5'' DA 1 9 -3.595 -7.798 27.115 1.00 0.00 H +ATOM 294 C4' DA 1 9 -1.946 -7.263 28.367 1.00 0.00 C +ATOM 295 H4' DA 1 9 -1.256 -7.809 27.723 1.00 0.00 H +ATOM 296 O4' DA 1 9 -1.305 -6.011 28.597 1.00 0.00 O +ATOM 297 C1' DA 1 9 -1.268 -5.671 29.968 1.00 0.00 C +ATOM 298 H1' DA 1 9 -0.263 -5.619 30.386 1.00 0.00 H +ATOM 299 N9 DA 1 9 -1.738 -4.260 30.050 1.00 0.00 N +ATOM 300 C8 DA 1 9 -3.025 -3.773 30.035 1.00 0.00 C +ATOM 301 H8 DA 1 9 -3.861 -4.457 30.003 1.00 0.00 H +ATOM 302 N7 DA 1 9 -3.100 -2.481 30.124 1.00 0.00 N +ATOM 303 C5 DA 1 9 -1.777 -2.073 30.203 1.00 0.00 C +ATOM 304 C6 DA 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-7.575 -2.013 79.528 1.00 0.00 O +ATOM 770 C5' DA5 1 24 -7.588 -0.948 80.496 1.00 0.00 C +ATOM 771 H5' DA5 1 24 -6.754 -1.037 81.192 1.00 0.00 H +ATOM 772 H5'' DA5 1 24 -8.528 -1.010 81.045 1.00 0.00 H +ATOM 773 C4' DA5 1 24 -7.509 0.394 79.793 1.00 0.00 C +ATOM 774 H4' DA5 1 24 -7.815 1.219 80.436 1.00 0.00 H +ATOM 775 O4' DA5 1 24 -6.120 0.616 79.563 1.00 0.00 O +ATOM 776 C1' DA5 1 24 -5.785 0.547 78.192 1.00 0.00 C +ATOM 777 H1' DA5 1 24 -5.425 1.487 77.775 1.00 0.00 H +ATOM 778 N9 DA5 1 24 -4.589 -0.336 78.110 1.00 0.00 N +ATOM 779 C8 DA5 1 24 -4.523 -1.711 78.125 1.00 0.00 C +ATOM 780 H8 DA5 1 24 -5.432 -2.294 78.157 1.00 0.00 H +ATOM 781 N7 DA5 1 24 -3.318 -2.182 78.036 1.00 0.00 N +ATOM 782 C5 DA5 1 24 -2.520 -1.050 77.957 1.00 0.00 C +ATOM 783 C6 DA5 1 24 -1.131 -0.875 77.845 1.00 0.00 C +ATOM 784 N6 DA5 1 24 -0.260 -1.892 77.791 1.00 0.00 N +ATOM 785 H61 DA5 1 24 0.729 -1.706 77.710 1.00 0.00 H +ATOM 786 H62 DA5 1 24 -0.593 -2.845 77.831 1.00 0.00 H +ATOM 787 N1 DA5 1 24 -0.669 0.388 77.791 1.00 0.00 N +ATOM 788 C2 DA5 1 24 -1.540 1.394 77.845 1.00 0.00 C +ATOM 789 H2 DA5 1 24 -1.189 2.415 77.802 1.00 0.00 H +ATOM 790 N3 DA5 1 24 -2.850 1.354 77.949 1.00 0.00 N +ATOM 791 C4 DA5 1 24 -3.287 0.079 78.002 1.00 0.00 C +ATOM 792 C3' DA5 1 24 -8.146 0.455 78.405 1.00 0.00 C +ATOM 793 H3' DA5 1 24 -9.005 -0.207 78.295 1.00 0.00 H +ATOM 794 C2' DA5 1 24 -7.016 -0.021 77.493 1.00 0.00 C +ATOM 795 H2' DA5 1 24 -7.302 -0.959 77.018 1.00 0.00 H +ATOM 796 H2'' DA5 1 24 -6.826 0.730 76.726 1.00 0.00 H +ATOM 797 O3' DA5 1 24 -8.512 1.781 78.047 1.00 0.00 O +ATOM 798 P DA 1 25 -8.714 2.140 76.501 1.00 0.00 P +ATOM 799 OP1 DA 1 25 -9.804 3.133 76.360 1.00 0.00 O +ATOM 800 OP2 DA 1 25 -8.874 0.894 75.719 1.00 0.00 O +ATOM 801 O5' DA 1 25 -7.312 2.824 76.148 1.00 0.00 O +ATOM 802 C5' DA 1 25 -6.696 3.693 77.116 1.00 0.00 C +ATOM 803 H5' DA 1 25 -6.074 3.130 77.811 1.00 0.00 H +ATOM 804 H5'' DA 1 25 -7.492 4.195 77.666 1.00 0.00 H +ATOM 805 C4' DA 1 25 -5.843 4.732 76.413 1.00 0.00 C +ATOM 806 H4' DA 1 25 -5.606 5.579 77.057 1.00 0.00 H +ATOM 807 O4' DA 1 25 -4.589 4.096 76.183 1.00 0.00 O +ATOM 808 C1' DA 1 25 -4.359 3.843 74.812 1.00 0.00 C +ATOM 809 H1' DA 1 25 -3.515 4.392 74.394 1.00 0.00 H +ATOM 810 N9 DA 1 25 -3.910 2.425 74.730 1.00 0.00 N +ATOM 811 C8 DA 1 25 -4.665 1.274 74.745 1.00 0.00 C +ATOM 812 H8 DA 1 25 -5.743 1.336 74.777 1.00 0.00 H +ATOM 813 N7 DA 1 25 -3.967 0.185 74.656 1.00 0.00 N +ATOM 814 C5 DA 1 25 -2.656 0.632 74.577 1.00 0.00 C +ATOM 815 C6 DA 1 25 -1.429 -0.043 74.465 1.00 0.00 C +ATOM 816 N6 DA 1 25 -1.322 -1.378 74.411 1.00 0.00 N +ATOM 817 H61 DA 1 25 -0.412 -1.809 74.330 1.00 0.00 H +ATOM 818 H62 DA 1 25 -2.151 -1.953 74.451 1.00 0.00 H +ATOM 819 N1 DA 1 25 -0.313 0.707 74.411 1.00 0.00 N +ATOM 820 C2 DA 1 25 -0.426 2.033 74.465 1.00 0.00 C +ATOM 821 H2 DA 1 25 0.457 2.653 74.422 1.00 0.00 H +ATOM 822 N3 DA 1 25 -1.510 2.770 74.569 1.00 0.00 N +ATOM 823 C4 DA 1 25 -2.613 1.996 74.622 1.00 0.00 C +ATOM 824 C3' DA 1 25 -6.323 5.157 75.025 1.00 0.00 C +ATOM 825 H3' DA 1 25 -7.407 5.127 74.914 1.00 0.00 H +ATOM 826 C2' DA 1 25 -5.688 4.107 74.113 1.00 0.00 C +ATOM 827 H2' DA 1 25 -6.471 3.516 73.638 1.00 0.00 H +ATOM 828 H2'' DA 1 25 -5.093 4.603 73.346 1.00 0.00 H +ATOM 829 O3' DA 1 25 -5.839 6.444 74.667 1.00 0.00 O +ATOM 830 P DA 1 26 -5.792 6.854 73.121 1.00 0.00 P +ATOM 831 OP1 DA 1 26 -6.090 8.297 72.980 1.00 0.00 O +ATOM 832 OP2 DA 1 26 -6.654 5.939 72.339 1.00 0.00 O +ATOM 833 O5' DA 1 26 -4.255 6.582 72.768 1.00 0.00 O +ATOM 834 C5' DA 1 26 -3.246 6.924 73.736 1.00 0.00 C +ATOM 835 H5' DA 1 26 -3.073 6.103 74.432 1.00 0.00 H +ATOM 836 H5'' DA 1 26 -3.595 7.798 74.285 1.00 0.00 H +ATOM 837 C4' DA 1 26 -1.946 7.263 73.033 1.00 0.00 C +ATOM 838 H4' DA 1 26 -1.256 7.809 73.677 1.00 0.00 H +ATOM 839 O4' DA 1 26 -1.305 6.011 72.803 1.00 0.00 O +ATOM 840 C1' DA 1 26 -1.268 5.671 71.432 1.00 0.00 C +ATOM 841 H1' DA 1 26 -0.263 5.619 71.014 1.00 0.00 H +ATOM 842 N9 DA 1 26 -1.738 4.260 71.350 1.00 0.00 N +ATOM 843 C8 DA 1 26 -3.025 3.773 71.365 1.00 0.00 C +ATOM 844 H8 DA 1 26 -3.861 4.457 71.397 1.00 0.00 H +ATOM 845 N7 DA 1 26 -3.100 2.481 71.276 1.00 0.00 N +ATOM 846 C5 DA 1 26 -1.777 2.073 71.197 1.00 0.00 C +ATOM 847 C6 DA 1 26 -1.181 0.806 71.085 1.00 0.00 C +ATOM 848 N6 DA 1 26 -1.880 -0.338 71.031 1.00 0.00 N +ATOM 849 H61 DA 1 26 -1.397 -1.221 70.950 1.00 0.00 H +ATOM 850 H62 DA 1 26 -2.889 -0.316 71.071 1.00 0.00 H +ATOM 851 N1 DA 1 26 0.162 0.756 71.031 1.00 0.00 N +ATOM 852 C2 DA 1 26 0.850 1.895 71.085 1.00 0.00 C +ATOM 853 H2 DA 1 26 1.929 1.877 71.042 1.00 0.00 H +ATOM 854 N3 DA 1 26 0.407 3.129 71.189 1.00 0.00 N +ATOM 855 C4 DA 1 26 -0.941 3.150 71.242 1.00 0.00 C +ATOM 856 C3' DA 1 26 -2.084 7.888 71.645 1.00 0.00 C +ATOM 857 H3' DA 1 26 -2.978 8.501 71.534 1.00 0.00 H +ATOM 858 C2' DA 1 26 -2.188 6.666 70.733 1.00 0.00 C +ATOM 859 H2' DA 1 26 -3.169 6.649 70.258 1.00 0.00 H +ATOM 860 H2'' DA 1 26 -1.415 6.717 69.967 1.00 0.00 H +ATOM 861 O3' DA 1 26 -0.936 8.645 71.287 1.00 0.00 O +ATOM 862 P DA 1 27 -0.657 8.949 69.741 1.00 0.00 P +ATOM 863 OP1 DA 1 27 -0.050 10.292 69.600 1.00 0.00 O +ATOM 864 OP2 DA 1 27 -1.892 8.716 68.959 1.00 0.00 O +ATOM 865 O5' DA 1 27 0.427 7.826 69.388 1.00 0.00 O +ATOM 866 C5' DA 1 27 1.443 7.510 70.356 1.00 0.00 C +ATOM 867 H5' DA 1 27 1.100 6.745 71.053 1.00 0.00 H +ATOM 868 H5'' DA 1 27 1.674 8.423 70.905 1.00 0.00 H +ATOM 869 C4' DA 1 27 2.695 7.020 69.653 1.00 0.00 C +ATOM 870 H4' DA 1 27 3.574 7.056 70.296 1.00 0.00 H +ATOM 871 O4' DA 1 27 2.477 5.630 69.423 1.00 0.00 O +ATOM 872 C1' DA 1 27 2.308 5.333 68.052 1.00 0.00 C +ATOM 873 H1' DA 1 27 3.091 4.700 67.635 1.00 0.00 H +ATOM 874 N9 DA 1 27 1.098 4.468 67.970 1.00 0.00 N +ATOM 875 C8 DA 1 27 -0.229 4.831 67.985 1.00 0.00 C +ATOM 876 H8 DA 1 27 -0.503 5.875 68.017 1.00 0.00 H +ATOM 877 N7 DA 1 27 -1.050 3.830 67.896 1.00 0.00 N +ATOM 878 C5 DA 1 27 -0.219 2.721 67.817 1.00 0.00 C +ATOM 879 C6 DA 1 27 -0.482 1.346 67.705 1.00 0.00 C +ATOM 880 N6 DA 1 27 -1.719 0.832 67.651 1.00 0.00 N +ATOM 881 H61 DA 1 27 -1.848 -0.166 67.570 1.00 0.00 H +ATOM 882 H62 DA 1 27 -2.522 1.443 67.691 1.00 0.00 H +ATOM 883 N1 DA 1 27 0.575 0.516 67.651 1.00 0.00 N +ATOM 884 C2 DA 1 27 1.802 1.033 67.705 1.00 0.00 C +ATOM 885 H2 DA 1 27 2.665 0.385 67.662 1.00 0.00 H +ATOM 886 N3 DA 1 27 2.168 2.292 67.809 1.00 0.00 N +ATOM 887 C4 DA 1 27 1.091 3.102 67.862 1.00 0.00 C +ATOM 888 C3' DA 1 27 2.950 7.607 68.265 1.00 0.00 C +ATOM 889 H3' DA 1 27 2.586 8.629 68.154 1.00 0.00 H +ATOM 890 C2' DA 1 27 2.148 6.679 67.353 1.00 0.00 C +ATOM 891 H2' DA 1 27 1.344 7.241 66.878 1.00 0.00 H +ATOM 892 H2'' DA 1 27 2.804 6.267 66.586 1.00 0.00 H +ATOM 893 O3' DA 1 27 4.324 7.545 67.907 1.00 0.00 O +ATOM 894 P DA 1 28 4.728 7.626 66.361 1.00 0.00 P +ATOM 895 OP1 DA 1 28 6.009 8.356 66.220 1.00 0.00 O +ATOM 896 OP2 DA 1 28 3.592 8.164 65.579 1.00 0.00 O +ATOM 897 O5' DA 1 28 4.945 6.081 66.008 1.00 0.00 O +ATOM 898 C5' DA 1 28 5.582 5.227 66.976 1.00 0.00 C +ATOM 899 H5' DA 1 28 4.855 4.809 67.672 1.00 0.00 H +ATOM 900 H5'' DA 1 28 6.306 5.829 67.525 1.00 0.00 H +ATOM 901 C4' DA 1 28 6.306 4.095 66.273 1.00 0.00 C +ATOM 902 H4' DA 1 28 7.038 3.607 66.916 1.00 0.00 H +ATOM 903 O4' DA 1 28 5.313 3.099 66.043 1.00 0.00 O +ATOM 904 C1' DA 1 28 5.002 2.958 64.672 1.00 0.00 C +ATOM 905 H1' DA 1 28 5.264 1.986 64.254 1.00 0.00 H +ATOM 906 N9 DA 1 28 3.515 2.969 64.590 1.00 0.00 N +ATOM 907 C8 DA 1 28 2.654 4.043 64.605 1.00 0.00 C +ATOM 908 H8 DA 1 28 3.046 5.049 64.637 1.00 0.00 H +ATOM 909 N7 DA 1 28 1.402 3.715 64.516 1.00 0.00 N +ATOM 910 C5 DA 1 28 1.422 2.330 64.437 1.00 0.00 C +ATOM 911 C6 DA 1 28 0.401 1.373 64.325 1.00 0.00 C +ATOM 912 N6 DA 1 28 -0.902 1.684 64.271 1.00 0.00 N +ATOM 913 H61 DA 1 28 -1.593 0.952 64.190 1.00 0.00 H +ATOM 914 H62 DA 1 28 -1.193 2.650 64.311 1.00 0.00 H +ATOM 915 N1 DA 1 28 0.769 0.079 64.271 1.00 0.00 N +ATOM 916 C2 DA 1 28 2.065 -0.223 64.325 1.00 0.00 C +ATOM 917 H2 DA 1 28 2.382 -1.255 64.282 1.00 0.00 H +ATOM 918 N3 DA 1 28 3.101 0.580 64.429 1.00 0.00 N +ATOM 919 C4 DA 1 28 2.705 1.868 64.482 1.00 0.00 C +ATOM 920 C3' DA 1 28 6.858 4.420 64.885 1.00 0.00 C +ATOM 921 H3' DA 1 28 7.164 5.460 64.774 1.00 0.00 H +ATOM 922 C2' DA 1 28 5.664 4.141 63.973 1.00 0.00 C +ATOM 923 H2' DA 1 28 5.344 5.069 63.498 1.00 0.00 H +ATOM 924 H2'' DA 1 28 5.952 3.422 63.206 1.00 0.00 H +ATOM 925 O3' DA 1 28 7.933 3.562 64.527 1.00 0.00 O +ATOM 926 P DA 1 29 8.308 3.390 62.981 1.00 0.00 P +ATOM 927 OP1 DA 1 29 9.773 3.228 62.840 1.00 0.00 O +ATOM 928 OP2 DA 1 29 7.705 4.493 62.199 1.00 0.00 O +ATOM 929 O5' DA 1 29 7.575 2.013 62.628 1.00 0.00 O +ATOM 930 C5' DA 1 29 7.588 0.948 63.596 1.00 0.00 C +ATOM 931 H5' DA 1 29 6.754 1.037 64.292 1.00 0.00 H +ATOM 932 H5'' DA 1 29 8.528 1.010 64.145 1.00 0.00 H +ATOM 933 C4' DA 1 29 7.509 -0.394 62.893 1.00 0.00 C +ATOM 934 H4' DA 1 29 7.815 -1.219 63.536 1.00 0.00 H +ATOM 935 O4' DA 1 29 6.120 -0.616 62.663 1.00 0.00 O +ATOM 936 C1' DA 1 29 5.785 -0.547 61.292 1.00 0.00 C +ATOM 937 H1' DA 1 29 5.425 -1.487 60.875 1.00 0.00 H +ATOM 938 N9 DA 1 29 4.589 0.336 61.210 1.00 0.00 N +ATOM 939 C8 DA 1 29 4.523 1.711 61.225 1.00 0.00 C +ATOM 940 H8 DA 1 29 5.432 2.294 61.257 1.00 0.00 H +ATOM 941 N7 DA 1 29 3.318 2.182 61.136 1.00 0.00 N +ATOM 942 C5 DA 1 29 2.520 1.050 61.057 1.00 0.00 C +ATOM 943 C6 DA 1 29 1.131 0.875 60.945 1.00 0.00 C +ATOM 944 N6 DA 1 29 0.260 1.892 60.891 1.00 0.00 N +ATOM 945 H61 DA 1 29 -0.729 1.706 60.810 1.00 0.00 H +ATOM 946 H62 DA 1 29 0.593 2.845 60.931 1.00 0.00 H +ATOM 947 N1 DA 1 29 0.669 -0.388 60.891 1.00 0.00 N +ATOM 948 C2 DA 1 29 1.540 -1.394 60.945 1.00 0.00 C +ATOM 949 H2 DA 1 29 1.189 -2.415 60.902 1.00 0.00 H +ATOM 950 N3 DA 1 29 2.850 -1.354 61.049 1.00 0.00 N +ATOM 951 C4 DA 1 29 3.287 -0.079 61.102 1.00 0.00 C +ATOM 952 C3' DA 1 29 8.146 -0.455 61.505 1.00 0.00 C +ATOM 953 H3' DA 1 29 9.005 0.207 61.395 1.00 0.00 H +ATOM 954 C2' DA 1 29 7.016 0.021 60.593 1.00 0.00 C +ATOM 955 H2' DA 1 29 7.302 0.959 60.118 1.00 0.00 H +ATOM 956 H2'' DA 1 29 6.826 -0.730 59.826 1.00 0.00 H +ATOM 957 O3' DA 1 29 8.512 -1.781 61.147 1.00 0.00 O +ATOM 958 P DA 1 30 8.714 -2.140 59.601 1.00 0.00 P +ATOM 959 OP1 DA 1 30 9.804 -3.133 59.460 1.00 0.00 O +ATOM 960 OP2 DA 1 30 8.874 -0.894 58.819 1.00 0.00 O +ATOM 961 O5' DA 1 30 7.312 -2.824 59.248 1.00 0.00 O +ATOM 962 C5' DA 1 30 6.696 -3.693 60.216 1.00 0.00 C +ATOM 963 H5' DA 1 30 6.074 -3.130 60.911 1.00 0.00 H +ATOM 964 H5'' DA 1 30 7.492 -4.195 60.766 1.00 0.00 H +ATOM 965 C4' DA 1 30 5.843 -4.732 59.513 1.00 0.00 C +ATOM 966 H4' DA 1 30 5.606 -5.579 60.157 1.00 0.00 H +ATOM 967 O4' DA 1 30 4.589 -4.096 59.283 1.00 0.00 O +ATOM 968 C1' DA 1 30 4.359 -3.843 57.912 1.00 0.00 C +ATOM 969 H1' DA 1 30 3.515 -4.392 57.494 1.00 0.00 H +ATOM 970 N9 DA 1 30 3.910 -2.425 57.830 1.00 0.00 N +ATOM 971 C8 DA 1 30 4.665 -1.274 57.845 1.00 0.00 C +ATOM 972 H8 DA 1 30 5.743 -1.336 57.877 1.00 0.00 H +ATOM 973 N7 DA 1 30 3.967 -0.185 57.756 1.00 0.00 N +ATOM 974 C5 DA 1 30 2.656 -0.632 57.677 1.00 0.00 C +ATOM 975 C6 DA 1 30 1.429 0.043 57.565 1.00 0.00 C +ATOM 976 N6 DA 1 30 1.322 1.378 57.511 1.00 0.00 N +ATOM 977 H61 DA 1 30 0.412 1.809 57.430 1.00 0.00 H +ATOM 978 H62 DA 1 30 2.151 1.953 57.551 1.00 0.00 H +ATOM 979 N1 DA 1 30 0.313 -0.707 57.511 1.00 0.00 N +ATOM 980 C2 DA 1 30 0.426 -2.033 57.565 1.00 0.00 C +ATOM 981 H2 DA 1 30 -0.457 -2.653 57.522 1.00 0.00 H +ATOM 982 N3 DA 1 30 1.510 -2.770 57.669 1.00 0.00 N +ATOM 983 C4 DA 1 30 2.613 -1.996 57.722 1.00 0.00 C +ATOM 984 C3' DA 1 30 6.323 -5.157 58.125 1.00 0.00 C +ATOM 985 H3' DA 1 30 7.407 -5.127 58.014 1.00 0.00 H +ATOM 986 C2' DA 1 30 5.688 -4.107 57.213 1.00 0.00 C +ATOM 987 H2' DA 1 30 6.471 -3.516 56.738 1.00 0.00 H +ATOM 988 H2'' DA 1 30 5.093 -4.603 56.446 1.00 0.00 H +ATOM 989 O3' DA 1 30 5.839 -6.444 57.767 1.00 0.00 O +ATOM 990 P DA 1 31 5.792 -6.854 56.221 1.00 0.00 P +ATOM 991 OP1 DA 1 31 6.090 -8.297 56.080 1.00 0.00 O +ATOM 992 OP2 DA 1 31 6.654 -5.939 55.439 1.00 0.00 O +ATOM 993 O5' DA 1 31 4.255 -6.582 55.868 1.00 0.00 O +ATOM 994 C5' DA 1 31 3.246 -6.924 56.836 1.00 0.00 C +ATOM 995 H5' DA 1 31 3.073 -6.103 57.532 1.00 0.00 H +ATOM 996 H5'' DA 1 31 3.595 -7.798 57.385 1.00 0.00 H +ATOM 997 C4' DA 1 31 1.946 -7.263 56.133 1.00 0.00 C +ATOM 998 H4' DA 1 31 1.256 -7.809 56.777 1.00 0.00 H +ATOM 999 O4' DA 1 31 1.305 -6.011 55.903 1.00 0.00 O +ATOM 1000 C1' DA 1 31 1.268 -5.671 54.532 1.00 0.00 C +ATOM 1001 H1' DA 1 31 0.263 -5.619 54.114 1.00 0.00 H +ATOM 1002 N9 DA 1 31 1.738 -4.260 54.450 1.00 0.00 N +ATOM 1003 C8 DA 1 31 3.025 -3.773 54.465 1.00 0.00 C +ATOM 1004 H8 DA 1 31 3.861 -4.457 54.497 1.00 0.00 H +ATOM 1005 N7 DA 1 31 3.100 -2.481 54.376 1.00 0.00 N +ATOM 1006 C5 DA 1 31 1.777 -2.073 54.297 1.00 0.00 C +ATOM 1007 C6 DA 1 31 1.181 -0.806 54.185 1.00 0.00 C +ATOM 1008 N6 DA 1 31 1.880 0.338 54.131 1.00 0.00 N +ATOM 1009 H61 DA 1 31 1.397 1.221 54.050 1.00 0.00 H +ATOM 1010 H62 DA 1 31 2.889 0.316 54.171 1.00 0.00 H +ATOM 1011 N1 DA 1 31 -0.162 -0.756 54.131 1.00 0.00 N +ATOM 1012 C2 DA 1 31 -0.850 -1.895 54.185 1.00 0.00 C +ATOM 1013 H2 DA 1 31 -1.929 -1.877 54.142 1.00 0.00 H +ATOM 1014 N3 DA 1 31 -0.407 -3.129 54.289 1.00 0.00 N +ATOM 1015 C4 DA 1 31 0.941 -3.150 54.342 1.00 0.00 C +ATOM 1016 C3' DA 1 31 2.084 -7.888 54.745 1.00 0.00 C +ATOM 1017 H3' DA 1 31 2.978 -8.501 54.634 1.00 0.00 H +ATOM 1018 C2' DA 1 31 2.188 -6.666 53.833 1.00 0.00 C +ATOM 1019 H2' DA 1 31 3.169 -6.649 53.358 1.00 0.00 H +ATOM 1020 H2'' DA 1 31 1.415 -6.717 53.067 1.00 0.00 H +ATOM 1021 O3' DA 1 31 0.936 -8.645 54.387 1.00 0.00 O +ATOM 1022 P DA 1 32 0.657 -8.949 52.841 1.00 0.00 P +ATOM 1023 OP1 DA 1 32 0.050 -10.292 52.700 1.00 0.00 O +ATOM 1024 OP2 DA 1 32 1.892 -8.716 52.059 1.00 0.00 O +ATOM 1025 O5' DA 1 32 -0.427 -7.826 52.488 1.00 0.00 O +ATOM 1026 C5' DA 1 32 -1.443 -7.510 53.456 1.00 0.00 C +ATOM 1027 H5' DA 1 32 -1.100 -6.745 54.153 1.00 0.00 H +ATOM 1028 H5'' DA 1 32 -1.674 -8.423 54.005 1.00 0.00 H +ATOM 1029 C4' DA 1 32 -2.695 -7.020 52.753 1.00 0.00 C +ATOM 1030 H4' DA 1 32 -3.574 -7.056 53.396 1.00 0.00 H +ATOM 1031 O4' DA 1 32 -2.477 -5.630 52.523 1.00 0.00 O +ATOM 1032 C1' DA 1 32 -2.308 -5.333 51.152 1.00 0.00 C +ATOM 1033 H1' DA 1 32 -3.091 -4.700 50.735 1.00 0.00 H +ATOM 1034 N9 DA 1 32 -1.098 -4.468 51.070 1.00 0.00 N +ATOM 1035 C8 DA 1 32 0.229 -4.831 51.085 1.00 0.00 C +ATOM 1036 H8 DA 1 32 0.503 -5.875 51.117 1.00 0.00 H +ATOM 1037 N7 DA 1 32 1.050 -3.830 50.996 1.00 0.00 N +ATOM 1038 C5 DA 1 32 0.219 -2.721 50.917 1.00 0.00 C +ATOM 1039 C6 DA 1 32 0.482 -1.346 50.805 1.00 0.00 C +ATOM 1040 N6 DA 1 32 1.719 -0.832 50.751 1.00 0.00 N +ATOM 1041 H61 DA 1 32 1.848 0.166 50.670 1.00 0.00 H +ATOM 1042 H62 DA 1 32 2.522 -1.443 50.791 1.00 0.00 H +ATOM 1043 N1 DA 1 32 -0.575 -0.516 50.751 1.00 0.00 N +ATOM 1044 C2 DA 1 32 -1.802 -1.033 50.805 1.00 0.00 C +ATOM 1045 H2 DA 1 32 -2.665 -0.385 50.762 1.00 0.00 H +ATOM 1046 N3 DA 1 32 -2.168 -2.292 50.909 1.00 0.00 N +ATOM 1047 C4 DA 1 32 -1.091 -3.102 50.962 1.00 0.00 C +ATOM 1048 C3' DA 1 32 -2.950 -7.607 51.365 1.00 0.00 C +ATOM 1049 H3' DA 1 32 -2.586 -8.629 51.254 1.00 0.00 H +ATOM 1050 C2' DA 1 32 -2.148 -6.679 50.453 1.00 0.00 C +ATOM 1051 H2' DA 1 32 -1.344 -7.241 49.978 1.00 0.00 H +ATOM 1052 H2'' DA 1 32 -2.804 -6.267 49.686 1.00 0.00 H +ATOM 1053 O3' DA 1 32 -4.324 -7.545 51.007 1.00 0.00 O +ATOM 1054 P DA 1 33 -4.728 -7.626 49.461 1.00 0.00 P +ATOM 1055 OP1 DA 1 33 -6.009 -8.356 49.320 1.00 0.00 O +ATOM 1056 OP2 DA 1 33 -3.592 -8.164 48.679 1.00 0.00 O +ATOM 1057 O5' DA 1 33 -4.945 -6.081 49.108 1.00 0.00 O +ATOM 1058 C5' DA 1 33 -5.582 -5.227 50.076 1.00 0.00 C +ATOM 1059 H5' DA 1 33 -4.855 -4.809 50.772 1.00 0.00 H +ATOM 1060 H5'' DA 1 33 -6.306 -5.829 50.625 1.00 0.00 H +ATOM 1061 C4' DA 1 33 -6.306 -4.095 49.373 1.00 0.00 C +ATOM 1062 H4' DA 1 33 -7.038 -3.607 50.016 1.00 0.00 H +ATOM 1063 O4' DA 1 33 -5.313 -3.099 49.143 1.00 0.00 O +ATOM 1064 C1' DA 1 33 -5.002 -2.958 47.772 1.00 0.00 C +ATOM 1065 H1' DA 1 33 -5.264 -1.986 47.354 1.00 0.00 H +ATOM 1066 N9 DA 1 33 -3.515 -2.969 47.690 1.00 0.00 N +ATOM 1067 C8 DA 1 33 -2.654 -4.043 47.705 1.00 0.00 C +ATOM 1068 H8 DA 1 33 -3.046 -5.049 47.737 1.00 0.00 H +ATOM 1069 N7 DA 1 33 -1.402 -3.715 47.616 1.00 0.00 N +ATOM 1070 C5 DA 1 33 -1.422 -2.330 47.537 1.00 0.00 C +ATOM 1071 C6 DA 1 33 -0.401 -1.373 47.425 1.00 0.00 C +ATOM 1072 N6 DA 1 33 0.902 -1.684 47.371 1.00 0.00 N +ATOM 1073 H61 DA 1 33 1.593 -0.952 47.290 1.00 0.00 H +ATOM 1074 H62 DA 1 33 1.193 -2.650 47.411 1.00 0.00 H +ATOM 1075 N1 DA 1 33 -0.769 -0.079 47.371 1.00 0.00 N +ATOM 1076 C2 DA 1 33 -2.065 0.223 47.425 1.00 0.00 C +ATOM 1077 H2 DA 1 33 -2.382 1.255 47.382 1.00 0.00 H +ATOM 1078 N3 DA 1 33 -3.101 -0.580 47.529 1.00 0.00 N +ATOM 1079 C4 DA 1 33 -2.705 -1.868 47.582 1.00 0.00 C +ATOM 1080 C3' DA 1 33 -6.858 -4.420 47.985 1.00 0.00 C +ATOM 1081 H3' DA 1 33 -7.164 -5.460 47.874 1.00 0.00 H +ATOM 1082 C2' DA 1 33 -5.664 -4.141 47.073 1.00 0.00 C +ATOM 1083 H2' DA 1 33 -5.344 -5.069 46.598 1.00 0.00 H +ATOM 1084 H2'' DA 1 33 -5.952 -3.422 46.306 1.00 0.00 H +ATOM 1085 O3' DA 1 33 -7.933 -3.562 47.627 1.00 0.00 O +ATOM 1086 P DA 1 34 -8.308 -3.390 46.081 1.00 0.00 P +ATOM 1087 OP1 DA 1 34 -9.773 -3.228 45.940 1.00 0.00 O +ATOM 1088 OP2 DA 1 34 -7.705 -4.493 45.299 1.00 0.00 O +ATOM 1089 O5' DA 1 34 -7.575 -2.013 45.728 1.00 0.00 O +ATOM 1090 C5' DA 1 34 -7.588 -0.948 46.696 1.00 0.00 C +ATOM 1091 H5' DA 1 34 -6.754 -1.037 47.392 1.00 0.00 H +ATOM 1092 H5'' DA 1 34 -8.528 -1.010 47.245 1.00 0.00 H +ATOM 1093 C4' DA 1 34 -7.509 0.394 45.993 1.00 0.00 C +ATOM 1094 H4' DA 1 34 -7.815 1.219 46.636 1.00 0.00 H +ATOM 1095 O4' DA 1 34 -6.120 0.616 45.763 1.00 0.00 O +ATOM 1096 C1' DA 1 34 -5.785 0.547 44.392 1.00 0.00 C +ATOM 1097 H1' DA 1 34 -5.425 1.487 43.975 1.00 0.00 H +ATOM 1098 N9 DA 1 34 -4.589 -0.336 44.310 1.00 0.00 N +ATOM 1099 C8 DA 1 34 -4.523 -1.711 44.325 1.00 0.00 C +ATOM 1100 H8 DA 1 34 -5.432 -2.294 44.357 1.00 0.00 H +ATOM 1101 N7 DA 1 34 -3.318 -2.182 44.236 1.00 0.00 N +ATOM 1102 C5 DA 1 34 -2.520 -1.050 44.157 1.00 0.00 C +ATOM 1103 C6 DA 1 34 -1.131 -0.875 44.045 1.00 0.00 C +ATOM 1104 N6 DA 1 34 -0.260 -1.892 43.991 1.00 0.00 N +ATOM 1105 H61 DA 1 34 0.729 -1.706 43.910 1.00 0.00 H +ATOM 1106 H62 DA 1 34 -0.593 -2.845 44.031 1.00 0.00 H +ATOM 1107 N1 DA 1 34 -0.669 0.388 43.991 1.00 0.00 N +ATOM 1108 C2 DA 1 34 -1.540 1.394 44.045 1.00 0.00 C +ATOM 1109 H2 DA 1 34 -1.189 2.415 44.002 1.00 0.00 H +ATOM 1110 N3 DA 1 34 -2.850 1.354 44.149 1.00 0.00 N +ATOM 1111 C4 DA 1 34 -3.287 0.079 44.202 1.00 0.00 C +ATOM 1112 C3' DA 1 34 -8.146 0.455 44.605 1.00 0.00 C +ATOM 1113 H3' DA 1 34 -9.005 -0.207 44.495 1.00 0.00 H +ATOM 1114 C2' DA 1 34 -7.016 -0.021 43.693 1.00 0.00 C +ATOM 1115 H2' DA 1 34 -7.302 -0.959 43.218 1.00 0.00 H +ATOM 1116 H2'' DA 1 34 -6.826 0.730 42.926 1.00 0.00 H +ATOM 1117 O3' DA 1 34 -8.512 1.781 44.247 1.00 0.00 O +ATOM 1118 P DA 1 35 -8.714 2.140 42.701 1.00 0.00 P +ATOM 1119 OP1 DA 1 35 -9.804 3.133 42.560 1.00 0.00 O +ATOM 1120 OP2 DA 1 35 -8.874 0.894 41.919 1.00 0.00 O +ATOM 1121 O5' DA 1 35 -7.312 2.824 42.348 1.00 0.00 O +ATOM 1122 C5' DA 1 35 -6.696 3.693 43.316 1.00 0.00 C +ATOM 1123 H5' DA 1 35 -6.074 3.130 44.011 1.00 0.00 H +ATOM 1124 H5'' DA 1 35 -7.492 4.195 43.866 1.00 0.00 H +ATOM 1125 C4' DA 1 35 -5.843 4.732 42.613 1.00 0.00 C +ATOM 1126 H4' DA 1 35 -5.606 5.579 43.257 1.00 0.00 H +ATOM 1127 O4' DA 1 35 -4.589 4.096 42.383 1.00 0.00 O +ATOM 1128 C1' DA 1 35 -4.359 3.843 41.012 1.00 0.00 C +ATOM 1129 H1' DA 1 35 -3.515 4.392 40.594 1.00 0.00 H +ATOM 1130 N9 DA 1 35 -3.910 2.425 40.930 1.00 0.00 N +ATOM 1131 C8 DA 1 35 -4.665 1.274 40.945 1.00 0.00 C +ATOM 1132 H8 DA 1 35 -5.743 1.336 40.977 1.00 0.00 H +ATOM 1133 N7 DA 1 35 -3.967 0.185 40.856 1.00 0.00 N +ATOM 1134 C5 DA 1 35 -2.656 0.632 40.777 1.00 0.00 C +ATOM 1135 C6 DA 1 35 -1.429 -0.043 40.665 1.00 0.00 C +ATOM 1136 N6 DA 1 35 -1.322 -1.378 40.611 1.00 0.00 N +ATOM 1137 H61 DA 1 35 -0.412 -1.809 40.530 1.00 0.00 H +ATOM 1138 H62 DA 1 35 -2.151 -1.953 40.651 1.00 0.00 H +ATOM 1139 N1 DA 1 35 -0.313 0.707 40.611 1.00 0.00 N +ATOM 1140 C2 DA 1 35 -0.426 2.033 40.665 1.00 0.00 C +ATOM 1141 H2 DA 1 35 0.457 2.653 40.622 1.00 0.00 H +ATOM 1142 N3 DA 1 35 -1.510 2.770 40.769 1.00 0.00 N +ATOM 1143 C4 DA 1 35 -2.613 1.996 40.822 1.00 0.00 C +ATOM 1144 C3' DA 1 35 -6.323 5.157 41.225 1.00 0.00 C +ATOM 1145 H3' DA 1 35 -7.407 5.127 41.114 1.00 0.00 H +ATOM 1146 C2' DA 1 35 -5.688 4.107 40.313 1.00 0.00 C +ATOM 1147 H2' DA 1 35 -6.471 3.516 39.838 1.00 0.00 H +ATOM 1148 H2'' DA 1 35 -5.093 4.603 39.546 1.00 0.00 H +ATOM 1149 O3' DA 1 35 -5.839 6.444 40.867 1.00 0.00 O +ATOM 1150 P DA 1 36 -5.792 6.854 39.321 1.00 0.00 P +ATOM 1151 OP1 DA 1 36 -6.090 8.297 39.180 1.00 0.00 O +ATOM 1152 OP2 DA 1 36 -6.654 5.939 38.539 1.00 0.00 O +ATOM 1153 O5' DA 1 36 -4.255 6.582 38.968 1.00 0.00 O +ATOM 1154 C5' DA 1 36 -3.246 6.924 39.936 1.00 0.00 C +ATOM 1155 H5' DA 1 36 -3.073 6.103 40.632 1.00 0.00 H +ATOM 1156 H5'' DA 1 36 -3.595 7.798 40.485 1.00 0.00 H +ATOM 1157 C4' DA 1 36 -1.946 7.263 39.233 1.00 0.00 C +ATOM 1158 H4' DA 1 36 -1.256 7.809 39.877 1.00 0.00 H +ATOM 1159 O4' DA 1 36 -1.305 6.011 39.003 1.00 0.00 O +ATOM 1160 C1' DA 1 36 -1.268 5.671 37.632 1.00 0.00 C +ATOM 1161 H1' DA 1 36 -0.263 5.619 37.214 1.00 0.00 H +ATOM 1162 N9 DA 1 36 -1.738 4.260 37.550 1.00 0.00 N +ATOM 1163 C8 DA 1 36 -3.025 3.773 37.565 1.00 0.00 C +ATOM 1164 H8 DA 1 36 -3.861 4.457 37.597 1.00 0.00 H +ATOM 1165 N7 DA 1 36 -3.100 2.481 37.476 1.00 0.00 N +ATOM 1166 C5 DA 1 36 -1.777 2.073 37.397 1.00 0.00 C +ATOM 1167 C6 DA 1 36 -1.181 0.806 37.285 1.00 0.00 C +ATOM 1168 N6 DA 1 36 -1.880 -0.338 37.231 1.00 0.00 N +ATOM 1169 H61 DA 1 36 -1.397 -1.221 37.150 1.00 0.00 H +ATOM 1170 H62 DA 1 36 -2.889 -0.316 37.271 1.00 0.00 H +ATOM 1171 N1 DA 1 36 0.162 0.756 37.231 1.00 0.00 N +ATOM 1172 C2 DA 1 36 0.850 1.895 37.285 1.00 0.00 C +ATOM 1173 H2 DA 1 36 1.929 1.877 37.242 1.00 0.00 H +ATOM 1174 N3 DA 1 36 0.407 3.129 37.389 1.00 0.00 N +ATOM 1175 C4 DA 1 36 -0.941 3.150 37.442 1.00 0.00 C +ATOM 1176 C3' DA 1 36 -2.084 7.888 37.845 1.00 0.00 C +ATOM 1177 H3' DA 1 36 -2.978 8.501 37.734 1.00 0.00 H +ATOM 1178 C2' DA 1 36 -2.188 6.666 36.933 1.00 0.00 C +ATOM 1179 H2' DA 1 36 -3.169 6.649 36.458 1.00 0.00 H +ATOM 1180 H2'' DA 1 36 -1.415 6.717 36.167 1.00 0.00 H +ATOM 1181 O3' DA 1 36 -0.936 8.645 37.487 1.00 0.00 O +ATOM 1182 P DA 1 37 -0.657 8.949 35.941 1.00 0.00 P +ATOM 1183 OP1 DA 1 37 -0.050 10.292 35.800 1.00 0.00 O +ATOM 1184 OP2 DA 1 37 -1.892 8.716 35.159 1.00 0.00 O +ATOM 1185 O5' DA 1 37 0.427 7.826 35.588 1.00 0.00 O +ATOM 1186 C5' DA 1 37 1.443 7.510 36.556 1.00 0.00 C +ATOM 1187 H5' DA 1 37 1.100 6.745 37.253 1.00 0.00 H +ATOM 1188 H5'' DA 1 37 1.674 8.423 37.105 1.00 0.00 H +ATOM 1189 C4' DA 1 37 2.695 7.020 35.853 1.00 0.00 C +ATOM 1190 H4' DA 1 37 3.574 7.056 36.496 1.00 0.00 H +ATOM 1191 O4' DA 1 37 2.477 5.630 35.623 1.00 0.00 O +ATOM 1192 C1' DA 1 37 2.308 5.333 34.252 1.00 0.00 C +ATOM 1193 H1' DA 1 37 3.091 4.700 33.835 1.00 0.00 H +ATOM 1194 N9 DA 1 37 1.098 4.468 34.170 1.00 0.00 N +ATOM 1195 C8 DA 1 37 -0.229 4.831 34.185 1.00 0.00 C +ATOM 1196 H8 DA 1 37 -0.503 5.875 34.217 1.00 0.00 H +ATOM 1197 N7 DA 1 37 -1.050 3.830 34.096 1.00 0.00 N +ATOM 1198 C5 DA 1 37 -0.219 2.721 34.017 1.00 0.00 C +ATOM 1199 C6 DA 1 37 -0.482 1.346 33.905 1.00 0.00 C +ATOM 1200 N6 DA 1 37 -1.719 0.832 33.851 1.00 0.00 N +ATOM 1201 H61 DA 1 37 -1.848 -0.166 33.770 1.00 0.00 H +ATOM 1202 H62 DA 1 37 -2.522 1.443 33.891 1.00 0.00 H +ATOM 1203 N1 DA 1 37 0.575 0.516 33.851 1.00 0.00 N +ATOM 1204 C2 DA 1 37 1.802 1.033 33.905 1.00 0.00 C +ATOM 1205 H2 DA 1 37 2.665 0.385 33.862 1.00 0.00 H +ATOM 1206 N3 DA 1 37 2.168 2.292 34.009 1.00 0.00 N +ATOM 1207 C4 DA 1 37 1.091 3.102 34.062 1.00 0.00 C +ATOM 1208 C3' DA 1 37 2.950 7.607 34.465 1.00 0.00 C +ATOM 1209 H3' DA 1 37 2.586 8.629 34.354 1.00 0.00 H +ATOM 1210 C2' DA 1 37 2.148 6.679 33.553 1.00 0.00 C +ATOM 1211 H2' DA 1 37 1.344 7.241 33.078 1.00 0.00 H +ATOM 1212 H2'' DA 1 37 2.804 6.267 32.786 1.00 0.00 H +ATOM 1213 O3' DA 1 37 4.324 7.545 34.107 1.00 0.00 O +ATOM 1214 P DT 1 38 4.728 7.626 32.561 1.00 0.00 P +ATOM 1215 OP1 DT 1 38 6.009 8.356 32.420 1.00 0.00 O +ATOM 1216 OP2 DT 1 38 3.592 8.164 31.779 1.00 0.00 O +ATOM 1217 O5' DT 1 38 4.945 6.081 32.208 1.00 0.00 O +ATOM 1218 C5' DT 1 38 5.582 5.227 33.176 1.00 0.00 C +ATOM 1219 H5' DT 1 38 4.855 4.809 33.872 1.00 0.00 H +ATOM 1220 H5'' DT 1 38 6.306 5.829 33.725 1.00 0.00 H +ATOM 1221 C4' DT 1 38 6.306 4.095 32.473 1.00 0.00 C +ATOM 1222 H4' DT 1 38 7.038 3.607 33.116 1.00 0.00 H +ATOM 1223 O4' DT 1 38 5.313 3.099 32.243 1.00 0.00 O +ATOM 1224 C1' DT 1 38 5.002 2.958 30.872 1.00 0.00 C +ATOM 1225 H1' DT 1 38 5.263 1.978 30.471 1.00 0.00 H +ATOM 1226 N1 DT 1 38 3.515 2.969 30.790 1.00 0.00 N +ATOM 1227 C6 DT 1 38 2.818 4.148 30.820 1.00 0.00 C +ATOM 1228 H6 DT 1 38 3.350 5.087 30.859 1.00 0.00 H +ATOM 1229 C5 DT 1 38 1.477 4.168 30.747 1.00 0.00 C +ATOM 1230 C7 DT 1 38 0.704 5.454 30.778 1.00 0.00 C +ATOM 1231 H71 DT 1 38 1.005 6.080 29.938 1.00 0.00 H +ATOM 1232 H72 DT 1 38 -0.362 5.239 30.707 1.00 0.00 H +ATOM 1233 H73 DT 1 38 0.907 5.978 31.712 1.00 0.00 H +ATOM 1234 C4 DT 1 38 0.726 2.941 30.634 1.00 0.00 C +ATOM 1235 O4 DT 1 38 -0.502 2.859 30.561 1.00 0.00 O +ATOM 1236 N3 DT 1 38 1.506 1.802 30.611 1.00 0.00 N +ATOM 1237 H3 DT 1 38 0.984 0.849 30.525 1.00 0.00 H +ATOM 1238 C2 DT 1 38 2.884 1.752 30.685 1.00 0.00 C +ATOM 1239 O2 DT 1 38 3.489 0.694 30.657 1.00 0.00 O +ATOM 1240 C3' DT 1 38 6.858 4.420 31.085 1.00 0.00 C +ATOM 1241 H3' DT 1 38 7.164 5.460 30.974 1.00 0.00 H +ATOM 1242 C2' DT 1 38 5.664 4.141 30.173 1.00 0.00 C +ATOM 1243 H2' DT 1 38 5.344 5.069 29.698 1.00 0.00 H +ATOM 1244 H2'' DT 1 38 5.952 3.422 29.406 1.00 0.00 H +ATOM 1245 O3' DT 1 38 7.933 3.562 30.727 1.00 0.00 O +ATOM 1246 P DT 1 39 8.308 3.390 29.181 1.00 0.00 P +ATOM 1247 OP1 DT 1 39 9.773 3.228 29.040 1.00 0.00 O +ATOM 1248 OP2 DT 1 39 7.705 4.493 28.399 1.00 0.00 O +ATOM 1249 O5' DT 1 39 7.575 2.013 28.828 1.00 0.00 O +ATOM 1250 C5' DT 1 39 7.588 0.948 29.796 1.00 0.00 C +ATOM 1251 H5' DT 1 39 6.754 1.037 30.492 1.00 0.00 H +ATOM 1252 H5'' DT 1 39 8.528 1.010 30.345 1.00 0.00 H +ATOM 1253 C4' DT 1 39 7.509 -0.394 29.093 1.00 0.00 C +ATOM 1254 H4' DT 1 39 7.815 -1.219 29.736 1.00 0.00 H +ATOM 1255 O4' DT 1 39 6.120 -0.616 28.863 1.00 0.00 O +ATOM 1256 C1' DT 1 39 5.785 -0.547 27.492 1.00 0.00 C +ATOM 1257 H1' DT 1 39 5.420 -1.493 27.091 1.00 0.00 H +ATOM 1258 N1 DT 1 39 4.589 0.336 27.410 1.00 0.00 N +ATOM 1259 C6 DT 1 39 4.718 1.700 27.440 1.00 0.00 C +ATOM 1260 H6 DT 1 39 5.700 2.147 27.479 1.00 0.00 H +ATOM 1261 C5 DT 1 39 3.645 2.504 27.367 1.00 0.00 C +ATOM 1262 C7 DT 1 39 3.776 3.998 27.398 1.00 0.00 C +ATOM 1263 H71 DT 1 39 4.388 4.327 26.558 1.00 0.00 H +ATOM 1264 H72 DT 1 39 2.787 4.451 27.327 1.00 0.00 H +ATOM 1265 H73 DT 1 39 4.248 4.303 28.332 1.00 0.00 H +ATOM 1266 C4 DT 1 39 2.316 1.952 27.254 1.00 0.00 C +ATOM 1267 O4 DT 1 39 1.274 2.608 27.181 1.00 0.00 O +ATOM 1268 N3 DT 1 39 2.278 0.573 27.231 1.00 0.00 N +ATOM 1269 H3 DT 1 39 1.295 0.109 27.145 1.00 0.00 H +ATOM 1270 C2 DT 1 39 3.364 -0.278 27.305 1.00 0.00 C +ATOM 1271 O2 DT 1 39 3.230 -1.489 27.277 1.00 0.00 O +ATOM 1272 C3' DT 1 39 8.146 -0.455 27.705 1.00 0.00 C +ATOM 1273 H3' DT 1 39 9.005 0.207 27.595 1.00 0.00 H +ATOM 1274 C2' DT 1 39 7.016 0.021 26.793 1.00 0.00 C +ATOM 1275 H2' DT 1 39 7.302 0.959 26.318 1.00 0.00 H +ATOM 1276 H2'' DT 1 39 6.826 -0.730 26.026 1.00 0.00 H +ATOM 1277 O3' DT 1 39 8.512 -1.781 27.347 1.00 0.00 O +ATOM 1278 P DT 1 40 8.714 -2.140 25.801 1.00 0.00 P +ATOM 1279 OP1 DT 1 40 9.804 -3.133 25.660 1.00 0.00 O +ATOM 1280 OP2 DT 1 40 8.874 -0.894 25.019 1.00 0.00 O +ATOM 1281 O5' DT 1 40 7.312 -2.824 25.448 1.00 0.00 O +ATOM 1282 C5' DT 1 40 6.696 -3.693 26.416 1.00 0.00 C +ATOM 1283 H5' DT 1 40 6.074 -3.130 27.111 1.00 0.00 H +ATOM 1284 H5'' DT 1 40 7.492 -4.195 26.966 1.00 0.00 H +ATOM 1285 C4' DT 1 40 5.843 -4.732 25.713 1.00 0.00 C +ATOM 1286 H4' DT 1 40 5.606 -5.579 26.357 1.00 0.00 H +ATOM 1287 O4' DT 1 40 4.589 -4.096 25.483 1.00 0.00 O +ATOM 1288 C1' DT 1 40 4.359 -3.843 24.112 1.00 0.00 C +ATOM 1289 H1' DT 1 40 3.508 -4.393 23.711 1.00 0.00 H +ATOM 1290 N1 DT 1 40 3.910 -2.425 24.030 1.00 0.00 N +ATOM 1291 C6 DT 1 40 4.816 -1.398 24.060 1.00 0.00 C +ATOM 1292 H6 DT 1 40 5.874 -1.613 24.099 1.00 0.00 H +ATOM 1293 C5 DT 1 40 4.420 -0.117 23.987 1.00 0.00 C +ATOM 1294 C7 DT 1 40 5.404 1.015 24.018 1.00 0.00 C +ATOM 1295 H71 DT 1 40 6.092 0.922 23.178 1.00 0.00 H +ATOM 1296 H72 DT 1 40 4.871 1.963 23.947 1.00 0.00 H +ATOM 1297 H73 DT 1 40 5.965 0.984 24.952 1.00 0.00 H +ATOM 1298 C4 DT 1 40 3.021 0.218 23.874 1.00 0.00 C +ATOM 1299 O4 DT 1 40 2.564 1.361 23.801 1.00 0.00 O +ATOM 1300 N3 DT 1 40 2.180 -0.876 23.851 1.00 0.00 N +ATOM 1301 H3 DT 1 40 1.112 -0.674 23.765 1.00 0.00 H +ATOM 1302 C2 DT 1 40 2.558 -2.202 23.925 1.00 0.00 C +ATOM 1303 O2 DT 1 40 1.738 -3.103 23.897 1.00 0.00 O +ATOM 1304 C3' DT 1 40 6.323 -5.157 24.325 1.00 0.00 C +ATOM 1305 H3' DT 1 40 7.407 -5.127 24.214 1.00 0.00 H +ATOM 1306 C2' DT 1 40 5.688 -4.107 23.413 1.00 0.00 C +ATOM 1307 H2' DT 1 40 6.471 -3.516 22.938 1.00 0.00 H +ATOM 1308 H2'' DT 1 40 5.093 -4.603 22.646 1.00 0.00 H +ATOM 1309 O3' DT 1 40 5.839 -6.444 23.967 1.00 0.00 O +ATOM 1310 P DT 1 41 5.792 -6.854 22.421 1.00 0.00 P +ATOM 1311 OP1 DT 1 41 6.090 -8.297 22.280 1.00 0.00 O +ATOM 1312 OP2 DT 1 41 6.654 -5.939 21.639 1.00 0.00 O +ATOM 1313 O5' DT 1 41 4.255 -6.582 22.068 1.00 0.00 O +ATOM 1314 C5' DT 1 41 3.246 -6.924 23.036 1.00 0.00 C +ATOM 1315 H5' DT 1 41 3.073 -6.103 23.732 1.00 0.00 H +ATOM 1316 H5'' DT 1 41 3.595 -7.798 23.585 1.00 0.00 H +ATOM 1317 C4' DT 1 41 1.946 -7.263 22.333 1.00 0.00 C +ATOM 1318 H4' DT 1 41 1.256 -7.809 22.977 1.00 0.00 H +ATOM 1319 O4' DT 1 41 1.305 -6.011 22.103 1.00 0.00 O +ATOM 1320 C1' DT 1 41 1.268 -5.671 20.732 1.00 0.00 C +ATOM 1321 H1' DT 1 41 0.256 -5.616 20.331 1.00 0.00 H +ATOM 1322 N1 DT 1 41 1.738 -4.260 20.650 1.00 0.00 N +ATOM 1323 C6 DT 1 41 3.074 -3.962 20.680 1.00 0.00 C +ATOM 1324 H6 DT 1 41 3.803 -4.758 20.719 1.00 0.00 H +ATOM 1325 C5 DT 1 41 3.508 -2.693 20.607 1.00 0.00 C +ATOM 1326 C7 DT 1 41 4.969 -2.355 20.638 1.00 0.00 C +ATOM 1327 H71 DT 1 41 5.471 -2.835 19.798 1.00 0.00 H +ATOM 1328 H72 DT 1 41 5.094 -1.275 20.567 1.00 0.00 H +ATOM 1329 H73 DT 1 41 5.405 -2.710 21.572 1.00 0.00 H +ATOM 1330 C4 DT 1 41 2.572 -1.599 20.494 1.00 0.00 C +ATOM 1331 O4 DT 1 41 2.874 -0.406 20.421 1.00 0.00 O +ATOM 1332 N3 DT 1 41 1.249 -1.990 20.471 1.00 0.00 N +ATOM 1333 H3 DT 1 41 0.504 -1.199 20.385 1.00 0.00 H +ATOM 1334 C2 DT 1 41 0.775 -3.285 20.545 1.00 0.00 C +ATOM 1335 O2 DT 1 41 -0.418 -3.532 20.517 1.00 0.00 O +ATOM 1336 C3' DT 1 41 2.084 -7.888 20.945 1.00 0.00 C +ATOM 1337 H3' DT 1 41 2.978 -8.501 20.834 1.00 0.00 H +ATOM 1338 C2' DT 1 41 2.188 -6.666 20.033 1.00 0.00 C +ATOM 1339 H2' DT 1 41 3.169 -6.649 19.558 1.00 0.00 H +ATOM 1340 H2'' DT 1 41 1.415 -6.717 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-8.528 -1.010 13.445 1.00 0.00 H +ATOM 1413 C4' DT 1 44 -7.509 0.394 12.193 1.00 0.00 C +ATOM 1414 H4' DT 1 44 -7.815 1.219 12.836 1.00 0.00 H +ATOM 1415 O4' DT 1 44 -6.120 0.616 11.963 1.00 0.00 O +ATOM 1416 C1' DT 1 44 -5.785 0.547 10.592 1.00 0.00 C +ATOM 1417 H1' DT 1 44 -5.420 1.493 10.191 1.00 0.00 H +ATOM 1418 N1 DT 1 44 -4.589 -0.336 10.510 1.00 0.00 N +ATOM 1419 C6 DT 1 44 -4.718 -1.700 10.540 1.00 0.00 C +ATOM 1420 H6 DT 1 44 -5.700 -2.147 10.579 1.00 0.00 H +ATOM 1421 C5 DT 1 44 -3.645 -2.504 10.467 1.00 0.00 C +ATOM 1422 C7 DT 1 44 -3.776 -3.998 10.498 1.00 0.00 C +ATOM 1423 H71 DT 1 44 -4.388 -4.327 9.658 1.00 0.00 H +ATOM 1424 H72 DT 1 44 -2.787 -4.451 10.427 1.00 0.00 H +ATOM 1425 H73 DT 1 44 -4.248 -4.303 11.432 1.00 0.00 H +ATOM 1426 C4 DT 1 44 -2.316 -1.952 10.354 1.00 0.00 C +ATOM 1427 O4 DT 1 44 -1.274 -2.608 10.281 1.00 0.00 O +ATOM 1428 N3 DT 1 44 -2.278 -0.573 10.331 1.00 0.00 N +ATOM 1429 H3 DT 1 44 -1.295 -0.109 10.245 1.00 0.00 H +ATOM 1430 C2 DT 1 44 -3.364 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0.00 C +ATOM 1449 H1' DT 1 45 -3.508 4.393 6.811 1.00 0.00 H +ATOM 1450 N1 DT 1 45 -3.910 2.425 7.130 1.00 0.00 N +ATOM 1451 C6 DT 1 45 -4.816 1.398 7.160 1.00 0.00 C +ATOM 1452 H6 DT 1 45 -5.874 1.613 7.199 1.00 0.00 H +ATOM 1453 C5 DT 1 45 -4.420 0.117 7.087 1.00 0.00 C +ATOM 1454 C7 DT 1 45 -5.404 -1.015 7.118 1.00 0.00 C +ATOM 1455 H71 DT 1 45 -6.092 -0.922 6.278 1.00 0.00 H +ATOM 1456 H72 DT 1 45 -4.871 -1.963 7.047 1.00 0.00 H +ATOM 1457 H73 DT 1 45 -5.965 -0.984 8.052 1.00 0.00 H +ATOM 1458 C4 DT 1 45 -3.021 -0.218 6.974 1.00 0.00 C +ATOM 1459 O4 DT 1 45 -2.564 -1.361 6.901 1.00 0.00 O +ATOM 1460 N3 DT 1 45 -2.180 0.876 6.951 1.00 0.00 N +ATOM 1461 H3 DT 1 45 -1.112 0.674 6.865 1.00 0.00 H +ATOM 1462 C2 DT 1 45 -2.558 2.202 7.025 1.00 0.00 C +ATOM 1463 O2 DT 1 45 -1.738 3.103 6.997 1.00 0.00 O +ATOM 1464 C3' DT 1 45 -6.323 5.157 7.425 1.00 0.00 C +ATOM 1465 H3' DT 1 45 -7.407 5.127 7.314 1.00 0.00 H +ATOM 1466 C2' DT 1 45 -5.688 4.107 6.513 1.00 0.00 C +ATOM 1467 H2' DT 1 45 -6.471 3.516 6.038 1.00 0.00 H +ATOM 1468 H2'' DT 1 45 -5.093 4.603 5.746 1.00 0.00 H +ATOM 1469 O3' DT 1 45 -5.839 6.444 7.067 1.00 0.00 O +ATOM 1470 P DT 1 46 -5.792 6.854 5.521 1.00 0.00 P +ATOM 1471 OP1 DT 1 46 -6.090 8.297 5.380 1.00 0.00 O +ATOM 1472 OP2 DT 1 46 -6.654 5.939 4.739 1.00 0.00 O +ATOM 1473 O5' DT 1 46 -4.255 6.582 5.168 1.00 0.00 O +ATOM 1474 C5' DT 1 46 -3.246 6.924 6.136 1.00 0.00 C +ATOM 1475 H5' DT 1 46 -3.073 6.103 6.832 1.00 0.00 H +ATOM 1476 H5'' DT 1 46 -3.595 7.798 6.685 1.00 0.00 H +ATOM 1477 C4' DT 1 46 -1.946 7.263 5.433 1.00 0.00 C +ATOM 1478 H4' DT 1 46 -1.256 7.809 6.077 1.00 0.00 H +ATOM 1479 O4' DT 1 46 -1.305 6.011 5.203 1.00 0.00 O +ATOM 1480 C1' DT 1 46 -1.268 5.671 3.832 1.00 0.00 C +ATOM 1481 H1' DT 1 46 -0.256 5.616 3.431 1.00 0.00 H +ATOM 1482 N1 DT 1 46 -1.738 4.260 3.750 1.00 0.00 N +ATOM 1483 C6 DT 1 46 -3.074 3.962 3.780 1.00 0.00 C +ATOM 1484 H6 DT 1 46 -3.803 4.758 3.819 1.00 0.00 H +ATOM 1485 C5 DT 1 46 -3.508 2.693 3.707 1.00 0.00 C 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8.716 1.359 1.00 0.00 O +ATOM 1505 O5' DT3 1 47 0.427 7.826 1.788 1.00 0.00 O +ATOM 1506 C5' DT3 1 47 1.443 7.510 2.756 1.00 0.00 C +ATOM 1507 H5' DT3 1 47 1.100 6.745 3.453 1.00 0.00 H +ATOM 1508 H5'' DT3 1 47 1.674 8.423 3.305 1.00 0.00 H +ATOM 1509 C4' DT3 1 47 2.695 7.020 2.053 1.00 0.00 C +ATOM 1510 H4' DT3 1 47 3.574 7.056 2.696 1.00 0.00 H +ATOM 1511 O4' DT3 1 47 2.477 5.630 1.823 1.00 0.00 O +ATOM 1512 C1' DT3 1 47 2.308 5.333 0.452 1.00 0.00 C +ATOM 1513 H1' DT3 1 47 3.094 4.693 0.051 1.00 0.00 H +ATOM 1514 N1 DT3 1 47 1.098 4.468 0.370 1.00 0.00 N +ATOM 1515 C6 DT3 1 47 -0.158 5.012 0.400 1.00 0.00 C +ATOM 1516 H6 DT3 1 47 -0.280 6.084 0.439 1.00 0.00 H +ATOM 1517 C5 DT3 1 47 -1.255 4.240 0.327 1.00 0.00 C +ATOM 1518 C7 DT3 1 47 -2.636 4.826 0.358 1.00 0.00 C +ATOM 1519 H71 DT3 1 47 -2.760 5.509 -0.482 1.00 0.00 H +ATOM 1520 H72 DT3 1 47 -3.373 4.026 0.287 1.00 0.00 H +ATOM 1521 H73 DT3 1 47 -2.780 5.369 1.292 1.00 0.00 H +ATOM 1522 C4 DT3 1 47 -1.141 2.806 0.214 1.00 0.00 C +ATOM 1523 O4 DT3 1 47 -2.087 2.018 0.141 1.00 0.00 O +ATOM 1524 N3 DT3 1 47 0.159 2.344 0.191 1.00 0.00 N +ATOM 1525 H3 DT3 1 47 0.296 1.266 0.105 1.00 0.00 H +ATOM 1526 C2 DT3 1 47 1.304 3.113 0.265 1.00 0.00 C +ATOM 1527 O2 DT3 1 47 2.414 2.612 0.237 1.00 0.00 O +ATOM 1528 C3' DT3 1 47 2.950 7.607 0.665 1.00 0.00 C +ATOM 1529 H3' DT3 1 47 2.586 8.629 0.554 1.00 0.00 H +ATOM 1530 C2' DT3 1 47 2.148 6.679 -0.247 1.00 0.00 C +ATOM 1531 H2' DT3 1 47 1.344 7.241 -0.722 1.00 0.00 H +ATOM 1532 H2'' DT3 1 47 2.804 6.267 -1.014 1.00 0.00 H +ATOM 1533 O3' DT3 1 47 4.324 7.545 0.307 1.00 0.00 O +ATOM 1534 HO3' DT3 1 47 4.534 7.903 -0.559 1.00 0.00 H +CONECT 1 2 +CONECT 2 1 3 +CONECT 3 2 5 6 4 +CONECT 4 3 +CONECT 5 3 +CONECT 6 3 7 8 25 +CONECT 7 6 +CONECT 8 6 9 +CONECT 9 8 10 11 27 +CONECT 10 9 +CONECT 11 9 12 24 +CONECT 12 11 13 14 +CONECT 13 12 +CONECT 14 12 15 +CONECT 15 14 16 24 +CONECT 16 17 15 20 +CONECT 17 16 19 18 +CONECT 18 17 +CONECT 19 17 +CONECT 20 21 16 +CONECT 21 20 22 23 +CONECT 22 21 +CONECT 23 24 21 +CONECT 24 15 23 11 +CONECT 25 6 26 27 30 +CONECT 26 25 +CONECT 27 28 9 25 29 +CONECT 28 27 +CONECT 29 27 +CONECT 30 25 31 +CONECT 31 32 33 30 34 +CONECT 32 31 +CONECT 33 31 +CONECT 34 31 35 +CONECT 35 36 37 38 34 +CONECT 36 35 +CONECT 37 35 +CONECT 38 35 39 57 40 +CONECT 39 38 +CONECT 40 41 38 +CONECT 41 40 42 43 59 +CONECT 42 41 +CONECT 43 56 41 44 +CONECT 44 45 46 43 +CONECT 45 44 +CONECT 46 44 47 +CONECT 47 56 46 48 +CONECT 48 47 49 52 +CONECT 49 51 48 50 +CONECT 50 49 +CONECT 51 49 +CONECT 52 48 53 +CONECT 53 54 52 55 +CONECT 54 53 +CONECT 55 56 53 +CONECT 56 47 55 43 +CONECT 57 58 38 59 62 +CONECT 58 57 +CONECT 59 61 41 57 60 +CONECT 60 59 +CONECT 61 59 +CONECT 62 57 63 +CONECT 63 65 64 66 62 +CONECT 64 63 +CONECT 65 63 +CONECT 66 67 63 +CONECT 67 66 68 69 70 +CONECT 68 67 +CONECT 69 67 +CONECT 70 89 71 72 67 +CONECT 71 70 +CONECT 72 70 73 +CONECT 73 91 72 74 75 +CONECT 74 73 +CONECT 75 88 73 76 +CONECT 76 75 77 78 +CONECT 77 76 +CONECT 78 76 79 +CONECT 79 88 78 80 +CONECT 80 79 81 84 +CONECT 81 80 82 83 +CONECT 82 81 +CONECT 83 81 +CONECT 84 80 85 +CONECT 85 86 87 84 +CONECT 86 85 +CONECT 87 85 88 +CONECT 88 79 87 75 +CONECT 89 70 90 91 94 +CONECT 90 89 +CONECT 91 73 89 92 93 +CONECT 92 91 +CONECT 93 91 +CONECT 94 89 95 +CONECT 95 94 96 97 98 +CONECT 96 95 +CONECT 97 95 +CONECT 98 95 99 +CONECT 99 101 98 100 102 +CONECT 100 99 +CONECT 101 99 +CONECT 102 99 103 104 121 +CONECT 103 102 +CONECT 104 102 105 +CONECT 105 106 107 104 123 +CONECT 106 105 +CONECT 107 105 108 120 +CONECT 108 107 109 110 +CONECT 109 108 +CONECT 110 111 108 +CONECT 111 110 120 112 +CONECT 112 116 113 111 +CONECT 113 112 114 115 +CONECT 114 113 +CONECT 115 113 +CONECT 116 112 117 +CONECT 117 116 118 119 +CONECT 118 117 +CONECT 119 117 120 +CONECT 120 111 119 107 +CONECT 121 102 122 123 126 +CONECT 122 121 +CONECT 123 105 121 124 125 +CONECT 124 123 +CONECT 125 123 +CONECT 126 121 127 +CONECT 127 126 128 129 130 +CONECT 128 127 +CONECT 129 127 +CONECT 130 127 131 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177 +CONECT 179 177 +CONECT 180 176 181 +CONECT 181 180 182 183 +CONECT 182 181 +CONECT 183 184 181 +CONECT 184 175 183 171 +CONECT 185 186 166 187 190 +CONECT 186 185 +CONECT 187 169 185 188 189 +CONECT 188 187 +CONECT 189 187 +CONECT 190 191 185 +CONECT 191 190 192 194 193 +CONECT 192 191 +CONECT 193 191 +CONECT 194 191 195 +CONECT 195 194 196 197 198 +CONECT 196 195 +CONECT 197 195 +CONECT 198 217 195 199 200 +CONECT 199 198 +CONECT 200 198 201 +CONECT 201 219 200 202 203 +CONECT 202 201 +CONECT 203 216 201 204 +CONECT 204 203 205 206 +CONECT 205 204 +CONECT 206 204 207 +CONECT 207 216 206 208 +CONECT 208 212 207 209 +CONECT 209 208 210 211 +CONECT 210 209 +CONECT 211 209 +CONECT 212 208 213 +CONECT 213 214 215 212 +CONECT 214 213 +CONECT 215 213 216 +CONECT 216 207 215 203 +CONECT 217 198 218 219 222 +CONECT 218 217 +CONECT 219 220 221 201 217 +CONECT 220 219 +CONECT 221 219 +CONECT 222 217 223 +CONECT 223 224 222 225 226 +CONECT 224 223 +CONECT 225 223 +CONECT 226 227 223 +CONECT 227 228 229 230 226 +CONECT 228 227 +CONECT 229 227 +CONECT 230 227 231 232 249 +CONECT 231 230 +CONECT 232 230 233 +CONECT 233 232 234 235 251 +CONECT 234 233 +CONECT 235 233 236 248 +CONECT 236 235 237 238 +CONECT 237 236 +CONECT 238 236 239 +CONECT 239 238 240 248 +CONECT 240 239 241 244 +CONECT 241 240 242 243 +CONECT 242 241 +CONECT 243 241 +CONECT 244 240 245 +CONECT 245 246 244 247 +CONECT 246 245 +CONECT 247 245 248 +CONECT 248 239 247 235 +CONECT 249 230 251 254 250 +CONECT 250 249 +CONECT 251 233 249 252 253 +CONECT 252 251 +CONECT 253 251 +CONECT 254 249 255 +CONECT 255 254 256 257 258 +CONECT 256 255 +CONECT 257 255 +CONECT 258 255 259 +CONECT 259 258 260 261 262 +CONECT 260 259 +CONECT 261 259 +CONECT 262 264 281 259 263 +CONECT 263 262 +CONECT 264 262 265 +CONECT 265 264 267 283 266 +CONECT 266 265 +CONECT 267 265 268 280 +CONECT 268 267 270 269 +CONECT 269 268 +CONECT 270 268 271 +CONECT 271 270 272 280 +CONECT 272 271 276 273 +CONECT 273 272 275 274 +CONECT 274 273 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322 324 325 326 +CONECT 324 323 +CONECT 325 323 +CONECT 326 345 323 327 328 +CONECT 327 326 +CONECT 328 329 326 +CONECT 329 331 347 328 330 +CONECT 330 329 +CONECT 331 329 332 343 +CONECT 332 331 334 333 +CONECT 333 332 +CONECT 334 339 332 335 +CONECT 335 338 334 336 337 +CONECT 336 335 +CONECT 337 335 +CONECT 338 335 +CONECT 339 334 341 340 +CONECT 340 339 +CONECT 341 339 342 343 +CONECT 342 341 +CONECT 343 344 331 341 +CONECT 344 343 +CONECT 345 326 347 346 350 +CONECT 346 345 +CONECT 347 329 345 348 349 +CONECT 348 347 +CONECT 349 347 +CONECT 350 351 345 +CONECT 351 350 352 353 354 +CONECT 352 351 +CONECT 353 351 +CONECT 354 351 355 +CONECT 355 354 356 357 358 +CONECT 356 355 +CONECT 357 355 +CONECT 358 355 359 360 377 +CONECT 359 358 +CONECT 360 358 361 +CONECT 361 360 362 363 379 +CONECT 362 361 +CONECT 363 361 364 375 +CONECT 364 363 365 366 +CONECT 365 364 +CONECT 366 364 367 371 +CONECT 367 366 368 369 370 +CONECT 368 367 +CONECT 369 367 +CONECT 370 367 +CONECT 371 366 372 373 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470 471 +CONECT 470 469 +CONECT 471 459 469 472 +CONECT 472 471 +CONECT 473 454 474 475 478 +CONECT 474 473 +CONECT 475 473 457 476 477 +CONECT 476 475 +CONECT 477 475 +CONECT 478 473 479 +CONECT 479 478 480 481 482 +CONECT 480 479 +CONECT 481 479 +CONECT 482 479 483 +CONECT 483 482 484 485 486 +CONECT 484 483 +CONECT 485 483 +CONECT 486 505 483 487 488 +CONECT 487 486 +CONECT 488 486 489 +CONECT 489 507 488 490 491 +CONECT 490 489 +CONECT 491 503 489 492 +CONECT 492 491 493 494 +CONECT 493 492 +CONECT 494 499 492 495 +CONECT 495 496 497 498 494 +CONECT 496 495 +CONECT 497 495 +CONECT 498 495 +CONECT 499 500 501 494 +CONECT 500 499 +CONECT 501 499 502 503 +CONECT 502 501 +CONECT 503 504 491 501 +CONECT 504 503 +CONECT 505 486 506 507 510 +CONECT 506 505 +CONECT 507 508 505 489 509 +CONECT 508 507 +CONECT 509 507 +CONECT 510 511 505 +CONECT 511 510 512 513 514 +CONECT 512 511 +CONECT 513 511 +CONECT 514 511 515 +CONECT 515 514 516 517 518 +CONECT 516 515 +CONECT 517 515 +CONECT 518 515 519 520 537 +CONECT 519 518 +CONECT 520 518 521 +CONECT 521 520 522 523 539 +CONECT 522 521 +CONECT 523 521 524 535 +CONECT 524 523 525 526 +CONECT 525 524 +CONECT 526 524 527 531 +CONECT 527 526 528 529 530 +CONECT 528 527 +CONECT 529 527 +CONECT 530 527 +CONECT 531 526 532 533 +CONECT 532 531 +CONECT 533 531 534 535 +CONECT 534 533 +CONECT 535 523 533 536 +CONECT 536 535 +CONECT 537 518 538 539 542 +CONECT 538 537 +CONECT 539 537 521 540 541 +CONECT 540 539 +CONECT 541 539 +CONECT 542 537 543 +CONECT 543 545 546 542 544 +CONECT 544 543 +CONECT 545 543 +CONECT 546 543 547 +CONECT 547 548 549 550 546 +CONECT 548 547 +CONECT 549 547 +CONECT 550 547 552 569 551 +CONECT 551 550 +CONECT 552 550 553 +CONECT 553 555 571 552 554 +CONECT 554 553 +CONECT 555 553 567 556 +CONECT 556 558 555 557 +CONECT 557 556 +CONECT 558 559 556 563 +CONECT 559 558 560 562 561 +CONECT 560 559 +CONECT 561 559 +CONECT 562 559 +CONECT 563 558 564 565 +CONECT 564 563 +CONECT 565 563 567 566 +CONECT 566 565 +CONECT 567 555 565 568 +CONECT 568 567 +CONECT 569 574 550 570 571 +CONECT 570 569 +CONECT 571 569 553 572 573 +CONECT 572 571 +CONECT 573 571 +CONECT 574 569 575 +CONECT 575 574 576 577 578 +CONECT 576 575 +CONECT 577 575 +CONECT 578 575 579 +CONECT 579 581 582 578 580 +CONECT 580 579 +CONECT 581 579 +CONECT 582 579 583 601 584 +CONECT 583 582 +CONECT 584 585 582 +CONECT 585 584 587 586 603 +CONECT 586 585 +CONECT 587 585 588 599 +CONECT 588 587 589 590 +CONECT 589 588 +CONECT 590 591 595 588 +CONECT 591 592 593 590 594 +CONECT 592 591 +CONECT 593 591 +CONECT 594 591 +CONECT 595 597 596 590 +CONECT 596 595 +CONECT 597 595 598 599 +CONECT 598 597 +CONECT 599 600 587 597 +CONECT 600 599 +CONECT 601 582 602 603 606 +CONECT 602 601 +CONECT 603 604 605 585 601 +CONECT 604 603 +CONECT 605 603 +CONECT 606 601 607 +CONECT 607 608 610 609 606 +CONECT 608 607 +CONECT 609 607 +CONECT 610 607 611 +CONECT 611 610 612 613 614 +CONECT 612 611 +CONECT 613 611 +CONECT 614 611 633 615 616 +CONECT 615 614 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663 +CONECT 665 670 667 646 666 +CONECT 666 665 +CONECT 667 668 669 649 665 +CONECT 668 667 +CONECT 669 667 +CONECT 670 665 671 +CONECT 671 670 672 674 673 +CONECT 672 671 +CONECT 673 671 +CONECT 674 671 675 +CONECT 675 677 674 676 678 +CONECT 676 675 +CONECT 677 675 +CONECT 678 680 675 679 697 +CONECT 679 678 +CONECT 680 678 681 +CONECT 681 680 682 683 699 +CONECT 682 681 +CONECT 683 684 681 695 +CONECT 684 683 685 686 +CONECT 685 684 +CONECT 686 684 687 691 +CONECT 687 686 688 689 690 +CONECT 688 687 +CONECT 689 687 +CONECT 690 687 +CONECT 691 686 692 693 +CONECT 692 691 +CONECT 693 691 694 695 +CONECT 694 693 +CONECT 695 683 693 696 +CONECT 696 695 +CONECT 697 678 698 699 702 +CONECT 698 697 +CONECT 699 700 681 697 701 +CONECT 700 699 +CONECT 701 699 +CONECT 702 697 703 +CONECT 703 705 706 702 704 +CONECT 704 703 +CONECT 705 703 +CONECT 706 703 707 +CONECT 707 709 710 706 708 +CONECT 708 707 +CONECT 709 707 +CONECT 710 707 711 729 712 +CONECT 711 710 +CONECT 712 710 713 +CONECT 713 715 712 714 731 +CONECT 714 713 +CONECT 715 713 727 716 +CONECT 716 717 718 715 +CONECT 717 716 +CONECT 718 716 719 723 +CONECT 719 721 718 720 722 +CONECT 720 719 +CONECT 721 719 +CONECT 722 719 +CONECT 723 725 718 724 +CONECT 724 723 +CONECT 725 723 726 727 +CONECT 726 725 +CONECT 727 715 725 728 +CONECT 728 727 +CONECT 729 710 730 731 734 +CONECT 730 729 +CONECT 731 732 733 713 729 +CONECT 732 731 +CONECT 733 731 +CONECT 734 729 735 +CONECT 735 734 736 737 738 +CONECT 736 735 +CONECT 737 735 +CONECT 738 739 735 +CONECT 739 738 742 740 741 +CONECT 740 739 +CONECT 741 739 +CONECT 742 739 743 744 761 +CONECT 743 742 +CONECT 744 745 742 +CONECT 745 744 746 747 763 +CONECT 746 745 +CONECT 747 745 759 748 +CONECT 748 749 750 747 +CONECT 749 748 +CONECT 750 748 755 751 +CONECT 751 752 754 750 753 +CONECT 752 751 +CONECT 753 751 +CONECT 754 751 +CONECT 755 750 756 757 +CONECT 756 755 +CONECT 757 755 758 759 +CONECT 758 757 +CONECT 759 760 747 757 +CONECT 760 759 +CONECT 761 766 742 762 763 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808 +CONECT 811 810 812 813 +CONECT 812 811 +CONECT 813 814 811 +CONECT 814 813 815 823 +CONECT 815 814 816 819 +CONECT 816 818 815 817 +CONECT 817 816 +CONECT 818 816 +CONECT 819 815 820 +CONECT 820 819 821 822 +CONECT 821 820 +CONECT 822 820 823 +CONECT 823 810 822 814 +CONECT 824 829 805 826 825 +CONECT 825 824 +CONECT 826 827 828 808 824 +CONECT 827 826 +CONECT 828 826 +CONECT 829 824 830 +CONECT 830 829 831 832 833 +CONECT 831 830 +CONECT 832 830 +CONECT 833 830 834 +CONECT 834 833 835 836 837 +CONECT 835 834 +CONECT 836 834 +CONECT 837 834 838 839 856 +CONECT 838 837 +CONECT 839 837 840 +CONECT 840 839 841 842 858 +CONECT 841 840 +CONECT 842 840 843 855 +CONECT 843 842 844 845 +CONECT 844 843 +CONECT 845 843 846 +CONECT 846 845 847 855 +CONECT 847 848 851 846 +CONECT 848 847 849 850 +CONECT 849 848 +CONECT 850 848 +CONECT 851 847 852 +CONECT 852 851 853 854 +CONECT 853 852 +CONECT 854 852 855 +CONECT 855 842 854 846 +CONECT 856 837 858 857 861 +CONECT 857 856 +CONECT 858 840 856 859 860 +CONECT 859 858 +CONECT 860 858 +CONECT 861 862 856 +CONECT 862 861 863 864 865 +CONECT 863 862 +CONECT 864 862 +CONECT 865 866 862 +CONECT 866 865 868 869 867 +CONECT 867 866 +CONECT 868 866 +CONECT 869 866 871 888 870 +CONECT 870 869 +CONECT 871 869 872 +CONECT 872 871 874 890 873 +CONECT 873 872 +CONECT 874 872 875 887 +CONECT 875 874 876 877 +CONECT 876 875 +CONECT 877 875 878 +CONECT 878 877 879 887 +CONECT 879 878 883 880 +CONECT 880 881 882 879 +CONECT 881 880 +CONECT 882 880 +CONECT 883 879 884 +CONECT 884 883 885 886 +CONECT 885 884 +CONECT 886 884 887 +CONECT 887 874 886 878 +CONECT 888 869 889 890 893 +CONECT 889 888 +CONECT 890 872 888 891 892 +CONECT 891 890 +CONECT 892 890 +CONECT 893 888 894 +CONECT 894 893 895 896 897 +CONECT 895 894 +CONECT 896 894 +CONECT 897 894 898 +CONECT 898 897 899 900 901 +CONECT 899 898 +CONECT 900 898 +CONECT 901 898 902 903 920 +CONECT 902 901 +CONECT 903 901 904 +CONECT 904 905 922 906 903 +CONECT 905 904 +CONECT 906 904 907 919 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955 +CONECT 955 954 +CONECT 956 954 +CONECT 957 952 958 +CONECT 958 959 960 957 961 +CONECT 959 958 +CONECT 960 958 +CONECT 961 958 962 +CONECT 962 963 964 961 965 +CONECT 963 962 +CONECT 964 962 +CONECT 965 984 966 962 967 +CONECT 966 965 +CONECT 967 968 965 +CONECT 968 986 967 969 970 +CONECT 969 968 +CONECT 970 968 971 983 +CONECT 971 970 972 973 +CONECT 972 971 +CONECT 973 971 974 +CONECT 974 973 975 983 +CONECT 975 974 976 979 +CONECT 976 978 975 977 +CONECT 977 976 +CONECT 978 976 +CONECT 979 975 980 +CONECT 980 979 981 982 +CONECT 981 980 +CONECT 982 980 983 +CONECT 983 970 982 974 +CONECT 984 965 985 986 989 +CONECT 985 984 +CONECT 986 984 968 987 988 +CONECT 987 986 +CONECT 988 986 +CONECT 989 984 990 +CONECT 990 989 991 992 993 +CONECT 991 990 +CONECT 992 990 +CONECT 993 990 994 +CONECT 994 993 995 996 997 +CONECT 995 994 +CONECT 996 994 +CONECT 997 994 998 999 1016 +CONECT 998 997 +CONECT 999 997 1000 +CONECT 1000 999 1001 1002 1018 +CONECT 1001 1000 +CONECT 1002 1000 1003 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7.20000000E-01 + 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 +%FLAG IPOL +%FORMAT(1I8) + 0 diff --git a/moldesign-examples/data/octane.xyz b/moldesign-examples/data/octane.xyz new file mode 100644 index 0000000..8a4b3c9 --- /dev/null +++ b/moldesign-examples/data/octane.xyz @@ -0,0 +1,28 @@ +26 + +C 1.07494 -0.21101 0.01832 +C 0.64681 -0.10289 1.47390 +C 1.11981 1.21007 2.10489 +C 0.54543 2.44755 1.40516 +C -0.98571 2.48972 1.42790 +C -1.56009 2.58505 2.84631 +C -1.08709 3.83368 3.59660 +C -1.51522 5.10924 2.88714 +H 0.64941 0.59283 -0.59180 +H 0.73256 -1.15552 -0.41263 +H 2.16324 -0.16064 -0.06360 +H -0.43925 -0.20173 1.54857 +H 1.06498 -0.94409 2.04010 +H 0.84650 1.21636 3.16757 +H 2.21232 1.25761 2.07891 +H 0.96356 3.34867 1.87191 +H 0.89227 2.49389 0.36840 +H -1.33254 3.33049 0.81951 +H -1.40383 1.60461 0.93147 +H -2.65260 2.58063 2.79232 +H -1.28678 1.69371 3.42497 +H -1.50526 3.82283 4.61054 +H -0.00103 3.82560 3.72021 +H -2.60352 5.15001 2.80004 +H -1.17283 5.98829 3.43950 +H -1.08969 5.17732 1.88027 diff --git a/moldesign-examples/data/solar.csv b/moldesign-examples/data/solar.csv new file mode 100755 index 0000000..84323bd --- /dev/null +++ b/moldesign-examples/data/solar.csv @@ -0,0 +1,15 @@ +Id,Name,Type,Order from Sun,Diameter (Earth=1),Diameter (km),Mass (Earth=1),Mean Distance from Sun (AU),Orbital Period (years),Orbital Eccentricity,Mean Orbital Velocity (km/sec),Rotation Period (days),Inclination of Axis (degrees),Mean Temperature at Surface (C),Gravity at Equator (Earth=1),Escape Velocity (km/sec),Mean Density (water=1),Atmospheric Composition,Number of Moons,Rings,Parent,Image,URI +1,Sun,Star,0,109,1392000,333000,0,0,0,0,25.05,7.25,5600,28,617.7,1.4,H2+He,0,false,,Images\Sun.jpg,http://en.wikipedia.org/wiki/Sun +2,Mercury,Terrestrial planet,1,0.382,4878,0.055,0.39,0.24,0.2056,47.89,58.65,0,125,0.38,4.25,5.43,none,0,false,1,Images\Mercury.jpg,http://en.wikipedia.org/wiki/Mercury_(planet) +3,Venus,Terrestrial planet,2,0.949,12104,0.815,0.72,0.62,0.0068,35.03,-243,177.4,465,0.9,10.36,5.25,CO2,0,false,1,Images\Venus.jpg,http://en.wikipedia.org/wiki/Venus +4,Earth,Terrestrial planet,3,1,12756,1,1,1,0.0167,29.79,1,23.45,15,1,11.18,5.52,N2+O2,1,false,1,Images\Earth.jpg,http://en.wikipedia.org/wiki/Earth +5,Mars,Terrestrial planet,4,0.532,6787,0.107,1.52,1.88,0.0934,24.13,1.03,23.98,-53,0.38,5.02,3.93,CO2,2,false,1,Images\Mars.jpg,http://en.wikipedia.org/wiki/Mars +6,Jupiter,Gas giant,6,11.209,142800,318,5.2,11.86,0.0483,13.06,0.41,3.08,-150,2.64,59.54,1.33,H2+He,63,true,1,Images\Jupiter.jpg,http://en.wikipedia.org/wiki/Jupiter +7,Saturn,Gas giant,7,9.44,120000,95,9.54,29.46,0.056,9.64,0.44,26.73,-170,0.93,35.49,0.71,H2+He,62,true,1,Images\Saturn.jpg,http://en.wikipedia.org/wiki/Saturn +8,Uranus,Gas giant,8,4.007,51118,15,19.18,84.01,0.0461,6.81,-0.72,97.92,-200,0.89,21.29,1.24,H2+He,27,true,1,Images\Uranus.jpg,http://en.wikipedia.org/wiki/Uranus +9,Neptune,Gas giant,9,3.883,49528,17,30.06,164.8,0.0097,5.43,0.72,28.8,-210,1.12,23.71,1.67,H2+He,13,true,1,Images\Neptune.jpg,http://en.wikipedia.org/wiki/Neptune +10,Ceres,Dwarf planet,5,0.076,974.6,0.00016,2.76596,4.599,0.07976,17.882,0.378,3,-106,0.028,0.51,2.077,none,0,false,1,Images\Ceres.jpg,http://en.wikipedia.org/wiki/Ceres_(dwarf_planet) +11,Pluto,Dwarf planet,10,0.18,2300,0.002,39.44,247.7,0.2482,4.74,-6.38,122,-220,0.06,1.27,2.03,CH4,3,false,1,Images\Pluto.jpg,http://en.wikipedia.org/wiki/Pluto +12,Haumea,Dwarf planet,11,0.11,1300,0.0007,43.335,285.4,0.18874,4.484,0.163,,-223,0.045,0.84,2.95,none?,2,false,1,Images\Haumea.jpg,http://en.wikipedia.org/wiki/Haumea_(dwarf_planet) +13,Makemake,Dwarf planet,12,0.1255,1420,0.00067,45.791,309.88,0.159,4.419,0.32,,-240,0.051,0.8,2,maybe CH4,0,false,1,Images\Makemake.jpg,http://en.wikipedia.org/wiki/Makemake_(dwarf_planet) +14,Eris,Dwarf planet,13,0.2115,2326,0.0028,67.6681,557,0.44177,3.436,1,,-230,0.082,1.31,1.745,maybe 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zu?Uq;``~Ft
Triplet CIS (Configuration Interaction with Single excitations)
\n",
+    "Now, we'll set up a hamiltonian in a basis of triplet-spin, singly-excited excitons. Each exciton is described in terms of the NLMO basis. Specifically, the basis function $|i,a>$ describes an electronic configuration in which spin-up electron was removed from excited NLMO orbital $i$, and a spin-down electron was created in NLMO anti-bonding orbital $a$.\n",
+    "\n",
+    "The Hamiltonian in this basis is given by $$ = \\delta_{ij} F_{ba} - \\delta_{ab} F_{ij} - (ij|ab),$$\n",
+    "where $F_{xy}$ is the Fock matrix element between orbitals $x$ and $y$ and $(ij|ab)$ is the electron repulsion integral (ERI) between the four NLMO orbitals. We'll assemble an object to calculate these elements on the fly (since the matrix is really big and sparse, even for our limited set of orbitals)."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {}
+    }
+   },
+   "outputs": [],
+   "source": [
+    "class TripletHamiltonian(object):\n",
+    "    def __init__(self, orbitals, eris=None, fock=None):\n",
+    "        self.orbs = orbitals\n",
+    "        if eris is None:\n",
+    "            print 'Computing 2e integrals ...',\n",
+    "            sys.stdout.flush()\n",
+    "            self.eri = orbitals.wfn.aobasis.get_eris_in_basis(self.orbs)\n",
+    "            print 'done.'\n",
+    "            sys.stdout.flush()\n",
+    "        else:\n",
+    "            self.eri = eris\n",
+    "            \n",
+    "        if fock is None:\n",
+    "            self.fock = orbitals.fock.defunits()\n",
+    "        else:\n",
+    "            self.fock = fock.defunits()\n",
+    "        \n",
+    "        self.delta = np.identity( len(orbitals) )\n",
+    "        \n",
+    "    def __getitem__(self,item):\n",
+    "        i,a,j,b = item\n",
+    "        return (self.delta[i,j]*self.fock[b,a] - self.delta[b,a]*self.fock[i,j]\n",
+    "                - self.eri[i,j,a,b])\n",
+    "    \n",
+    "    def fock_elem(self,i,a,j,b):\n",
+    "        return self.delta[i,j]*self.fock[b,a] - self.delta[b,a]*self.fock[i,j]\n",
+    "    \n",
+    "    def fock_exch_mod(self,i,a,j,b):\n",
+    "        # exch_delta is 1 if i==j AND/OR a==b\n",
+    "        exch_delta = self.delta[i,j] + self.delta[a,b] - self.delta[i,j]*self.delta[a,b]\n",
+    "        return (self.delta[i,j]*self.fock[b,a] \n",
+    "                - self.delta[b,a]*self.fock[i,j]\n",
+    "                - exch_delta *self.eri[i,j,a,b])\n",
+    "        \n",
+    "    \n",
+    "class TripletCISWfn(object):\n",
+    "    def __init__(self, orbitals, nstates=10, _build=True, donor=None, acceptor=None):\n",
+    "        self.orbs = orbitals\n",
+    "        self.nstates = nstates\n",
+    "\n",
+    "        self.occ = []\n",
+    "        self.virt = []\n",
+    "\n",
+    "        for iorb,orb in enumerate(self.orbs):\n",
+    "            if orb.occupation == 2.0:\n",
+    "                self.occ.append(iorb)\n",
+    "            elif orb.occupation == 0.0:\n",
+    "                self.virt.append(iorb)\n",
+    "            else: raise ValueError('Orbital must have exactly 2 or 0 occupation')\n",
+    "                \n",
+    "        self.num_occ = len(self.occ)\n",
+    "                \n",
+    "        self.configs = [(i,j) for i,j in product(self.occ,self.virt)]\n",
+    "        self.config_index = {cfg:i for i,cfg in enumerate(self.configs)}\n",
+    "        self.nconfig = len(self.configs)\n",
+    "        self.config_orbs = [(self.orbs[i], self.orbs[j]) for i,j in self.configs]\n",
+    "        self.hamil = None\n",
+    "        if _build: self.build()\n",
+    "        if donor is not None and acceptor is not None:\n",
+    "            self.set_donor_acceptor(donor, acceptor)\n",
+    "            \n",
+    "        self.bonds, self.bond_dists = self.calc_bond_distances()\n",
+    "        self.bond_idxs = {b:i for i,b in enumerate(self.bonds)}\n",
+    "        self.bond_orbs = {}\n",
+    "        for iorb, orb in enumerate(self.orbs):\n",
+    "            if orb.bond is not None:\n",
+    "                self.bond_orbs.setdefault(orb.bond,[]).append(iorb)\n",
+    "            \n",
+    "    def build(self):\n",
+    "        if self.hamil is None: self.hamil = TripletHamiltonian(self.orbs)\n",
+    "        self.H, self.exch = self.buildh()\n",
+    "        self.evals = self.evecs = None\n",
+    "        self.state_coeffs, self.state_energies = self.diagonalize(self.nstates)\n",
+    "        self.dexter_coupling = (self.state_energies[1]-self.state_energies[0])/2.0\n",
+    "    \n",
+    "    def set_donor_acceptor(self, donor_tuple, acceptor_tuple):\n",
+    "        self.donor = tuple(donor_tuple)\n",
+    "        self.acceptor = tuple(acceptor_tuple)\n",
+    "        self.dstate = ciswfn.config_index[self.donor]\n",
+    "        self.astate = ciswfn.config_index[self.acceptor]\n",
+    "        self.etstate = ciswfn.config_index[self.donor[0],self.acceptor[1]]\n",
+    "        self.htstate = ciswfn.config_index[self.acceptor[0],self.donor[1]]\n",
+    "        \n",
+    "    def __getitem__(self, item):\n",
+    "        if len(item) == 2:\n",
+    "            return self.H[item]\n",
+    "        else:\n",
+    "            assert len(item) == 4\n",
+    "            return self.hamil[item]\n",
+    "    \n",
+    "    def buildh(self):\n",
+    "        \"\"\"Use numpy indexing magic to make this super-fast\"\"\"\n",
+    "        i,a = zip(*self.configs)\n",
+    "        j,b = zip(*self.configs)\n",
+    "        ia = np.ix_(i,a)\n",
+    "        jb = np.ix_(j,b)\n",
+    "        H = self.hamil[ia[0],ia[1],jb[0].T,jb[1].T].defunits()\n",
+    "        exch = self.hamil.eri[ia[0],ia[1],jb[0].T,jb[1].T].defunits()\n",
+    "        return H, exch\n",
+    "    \n",
+    "    def shift_da_energies(self,shift):\n",
+    "        \"\"\"\n",
+    "        A positive shift will move the donor and acceptor orbitals away from the fermi level\n",
+    "        (i.e. moves virtual orbitals up by +shift, moves occupied orbitals down by -shift)\n",
+    "        \"\"\"\n",
+    "        newwfn = TripletCISWfn(self.orbs, nstates=self.nstates, _build=False,\n",
+    "                               donor=self.donor, acceptor=self.acceptor)\n",
+    "        newwfn.hamil = TripletHamiltonian(self.orbs,\n",
+    "                                          eris=self.hamil.eri, fock=self.hamil.fock.copy())\n",
+    "        for o in (self.donor, self.acceptor):\n",
+    "            newwfn.hamil.fock[o[0],o[0]] -= shift\n",
+    "            newwfn.hamil.fock[o[1],o[1]] += shift\n",
+    "        newwfn.build()\n",
+    "        return newwfn\n",
+    "    \n",
+    "    def H_no_exchange(self):\n",
+    "        i,a = zip(*self.configs)\n",
+    "        j,b = zip(*self.configs)\n",
+    "        ia = np.ix_(i,a)\n",
+    "        jb = np.ix_(j,b)\n",
+    "        H = self.hamil.fock_elem(ia[0],ia[1],jb[0].T,jb[1].T).defunits()\n",
+    "        for idx in xrange(len(self.configs)): H[idx,idx] = self.H[idx,idx]\n",
+    "        return H\n",
+    "                        \n",
+    "    def diagonalize(self, nstates):\n",
+    "        \"\"\"\n",
+    "        Solve for the lowest nstates states\n",
+    "        \"\"\"\n",
+    "        #print 'diagonalizing ...',;sys.stdout.flush()\n",
+    "        evals, evecs = eigh(self.H, eigvals=(0,nstates-1))\n",
+    "        self.evals = evals * self.H.get_units()\n",
+    "        self.evecs = evecs.T\n",
+    "        #print 'done.'\n",
+    "        return self.evecs, self.evals\n",
+    "\n",
+    "    def kill_bonds(self, bondlist):\n",
+    "        killbonds = set(bondlist)\n",
+    "        mediating_configs = []\n",
+    "        for cfg,(orbh,orbe) in zip(self.configs,self.config_orbs):\n",
+    "            if cfg in (self.donor, self.acceptor): continue\n",
+    "            elif orbh.bond in killbonds: continue\n",
+    "            elif orbe.bond in killbonds: continue\n",
+    "            else: mediating_configs.append(cfg)\n",
+    "        bridge_ids = [self.config_index[x] for x in mediating_configs]\n",
+    "        return self.analyze(bridge=bridge_ids)\n",
+    "    \n",
+    "    def analyze(self, H=None, bridge=None):\n",
+    "        if H is None:\n",
+    "            H = self.H\n",
+    "        if bridge is None: \n",
+    "            bridge = [i for i in xrange(self.nconfig) if i not in (self.dstate, self.astate)]\n",
+    "        newbridge = [b for b in bridge if b not in (self.etstate,self.htstate)]\n",
+    "        result = bb.utils.DotDict()           \n",
+    "        result.TET_G0 = self.lowdin_mediated_coupling(self.dstate, \n",
+    "                                                      self.astate, bridge=bridge, H=H,\n",
+    "                                                      direct=True)\n",
+    "        result.HT_G0 = self.lowdin_mediated_coupling(self.dstate, \n",
+    "                                                     self.htstate, \n",
+    "                                                     bridge=newbridge, H=H,\n",
+    "                                                     direct=True, resonant=False)\n",
+    "        result.ET_G0 = self.lowdin_mediated_coupling(self.dstate, \n",
+    "                                                     self.etstate, bridge=newbridge, H=H,\n",
+    "                                                     direct=True, resonant=False)\n",
+    "        result.direct = H[self.dstate,self.astate].defunits()\n",
+    "        result.CT = 2.0*(result.HT_G0 * result.ET_G0)/(\n",
+    "            H[self.dstate,self.dstate]-H[self.etstate,self.etstate])\n",
+    "        result.scholes = result.CT + result.direct\n",
+    "        \n",
+    "        result.BE = self.lowdin_mediated_coupling(self.dstate, \n",
+    "                                                  self.astate, bridge=newbridge, H=H,\n",
+    "                                                     direct=False, resonant=False)\n",
+    "        result.BE_subt = result.TET_G0 - result.scholes\n",
+    "        return result\n",
+    "    \n",
+    "    def lowdin_mediated_coupling(self, istate,fstate,H=None,\n",
+    "                                 bridge=None,E=None,direct=False, resonant=True):\n",
+    "        \"\"\"\n",
+    "        Calculates first-order superexchange coupling using first order perturbation theory\n",
+    "        :param istate: index of initial state\n",
+    "        :param fstate: index of the final state\n",
+    "        :param E: tunneling energy (default: H[iState,iState])\n",
+    "        :param direct: include the 0th-order contribution H[iState,fState]\n",
+    "        \"\"\"\n",
+    "        #Make sure calculation is reasonable\n",
+    "        if H is None: H = self.H\n",
+    "        if E is None: E=H[istate,istate]\n",
+    "        if resonant: assert np.allclose(H[istate,istate],H[fstate,fstate],rtol=1e-3)\n",
+    "        dimension = H.shape[0]\n",
+    "        assert H.shape[0] == H.shape[1]\n",
+    "        if bridge is None:\n",
+    "            bridge = [i for i in xrange(H.shape[0]) if i not in (istate,fstate)]\n",
+    "        assert istate not in bridge\n",
+    "        assert fstate not in bridge\n",
+    "\n",
+    "        #Diagonalize subspace\n",
+    "        bridge_indices = np.array(bridge)\n",
+    "        bridge_selector = np.ix_(bridge_indices,bridge_indices)\n",
+    "        bridge_H = H[bridge_selector]\n",
+    "        ssevals,ssevecs = eigh(bridge_H)\n",
+    "        ssevals = ssevals * bridge_H.get_units()\n",
+    "\n",
+    "        #Add it up\n",
+    "        lhs = H[istate,bridge_indices].dot(ssevecs)\n",
+    "        rhs = H[fstate,bridge_indices].dot(ssevecs)\n",
+    "        coup = (lhs/(E-ssevals)).dot(rhs)\n",
+    "\n",
+    "        if direct: coup += H[istate,fstate]\n",
+    "        return coup\n",
+    "    \n",
+    "            \n",
+    "    def calc_bond_distances(self):\n",
+    "        bonds = set()\n",
+    "        for orb in self.orbs: bonds.add(orb.bond)\n",
+    "        bonds = list(bonds)\n",
+    "        nbonds = len(bonds)\n",
+    "        dists = np.inf*np.ones((nbonds,nbonds), dtype='int')\n",
+    "        np.fill_diagonal(dists,0)\n",
+    "        for ibond, b in enumerate(bonds):\n",
+    "            for jbond in xrange(ibond+1,nbonds):\n",
+    "                nbr = bonds[jbond]\n",
+    "                if set([b.a1,b.a2]).intersection([nbr.a1,nbr.a2]):\n",
+    "                    dists[ibond, jbond] = dists[jbond, ibond] = 1\n",
+    "                    \n",
+    "        for kbond in xrange(nbonds):\n",
+    "            for ibond in xrange(nbonds):\n",
+    "                for jbond in xrange(nbonds):\n",
+    "                    if dists[ibond,jbond] > dists[ibond, kbond] + dists[kbond, jbond]:\n",
+    "                        dists[ibond, jbond] = dists[jbond, ibond] = \\\n",
+    "                        dists[ibond, kbond] + dists[kbond, jbond]\n",
+    "                        \n",
+    "        return bonds, dists\n",
+    "    \n",
+    "    def only_nn_exchange(self, maxdist=1):\n",
+    "        H = self.H_no_exchange()\n",
+    "        occpairs = []\n",
+    "        virtpairs = []\n",
+    "        for iorb,orb1 in enumerate(self.orbs):\n",
+    "            if orb1.bond is None: continue\n",
+    "            for jorb in xrange(iorb,len(self.orbs)):\n",
+    "                orb2 = self.orbs[jorb]\n",
+    "                if orb2.bond is None: continue\n",
+    "                if orb1.occupation != orb2.occupation: continue\n",
+    "                ib = self.bond_idxs[orb1.bond]\n",
+    "                jb = self.bond_idxs[orb2.bond]\n",
+    "                if self.bond_dists[ib,jb] > maxdist: continue\n",
+    "                if orb1.occupation == 2.0:\n",
+    "                    occpairs.append((iorb,jorb))\n",
+    "                else:\n",
+    "                    assert orb1.occupation == 0.0\n",
+    "                    virtpairs.append((iorb,jorb))\n",
+    "                    \n",
+    "        for i,j in occpairs:\n",
+    "            for a,b in virtpairs:\n",
+    "                if (i==j) and (a==b): continue  # don't modify diagonals\n",
+    "                exch = self.hamil.eri[i,j,a,b]\n",
+    "                \n",
+    "                icfg = self.config_index[i,a]\n",
+    "                jcfg = self.config_index[j,b]\n",
+    "                H[icfg,jcfg] -= exch\n",
+    "                H[jcfg,icfg] -= exch\n",
+    "                \n",
+    "                if (i==j) or (a==b): continue\n",
+    "                icfg = self.config_index[i,b]\n",
+    "                jcfg = self.config_index[j,a]\n",
+    "                H[icfg,jcfg] -= exch\n",
+    "                H[jcfg,icfg] -= exch\n",
+    "        return H"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "source": [
+    "# Running the analysis\n",
+    "### NLMO Orbital rotation\n",
+    "We'll rotate the molecular orbitals into a more useful basis - Natural Localized Molecular Orbitals, which reproduce  Lewis-structure electron bonding."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "#!ls dexterMols/"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "#MOLNAME = "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {
+      "layout": {
+       "col": 0,
+       "height": 18,
+       "row": 15,
+       "width": 11
+      }
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "mol = bb.read('dexterMols/%s_minimized.sdf' % MOLNAME)\n",
+    "mol.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol.set_energy_model(QMMODEL)\n",
+    "mol.calculate()\n",
+    "mol.electronic_state.run_nbo()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {}
+    }
+   },
+   "outputs": [],
+   "source": [
+    "nlmo_v = get_valence_orbs(mol.electronic_state.orbitals.NLMO)\n",
+    "mol.electronic_state.orbitals.nlmo_valence = nlmo_v"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {
+      "layout": {
+       "col": 0,
+       "height": 15,
+       "row": 37,
+       "width": 11
+      }
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "mol.draw_orbitals()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "source": [
+    "Several sets of molecular orbitals should be available in the dropdown menu. We're interested specifically in the NLMOs, and even more specifically the truncated set that includes only heavy atom bonding/anti-bonding orbitals. It's important to verify that the localized donor and acceptor orbitals (the *π* and *π*\\* orbitals on the ethylenic moieties) are exactly degenerate with one another."
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Angle scan"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "rot_atoms = [mol.atoms[i] for i in (0,1,2,3)]\n",
+    "scan = bb.trajectory.Trajectory(mol)\n",
+    "mol.constrain_dihedral(*[mol.atoms[i] for i in (7,6,5,4)])\n",
+    "mol.constrain_dihedral(*rot_atoms)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol.set_energy_model(bb.models.PySCFPotential(theory='rhf',basis='sto-3g'))\n",
+    "wfns = []\n",
+    "mins = []\n",
+    "for deg in np.arange(-180,1.0,30)*u.degrees:\n",
+    "    print 'Dihedral:', deg\n",
+    "    bb.set_dihedral(*rot_atoms, theta=deg)\n",
+    "    mol.constraints[-1].value = deg\n",
+    "    mins.append(mol.minimize(nsteps=30,frame_interval=1))\n",
+    "    mol.electronic_state.run_nbo()\n",
+    "    scan.new_frame(annotation='dihedral:%s' % deg)\n",
+    "    nlmo_v = get_valence_orbs(mol.electronic_state.orbitals.NLMO)\n",
+    "    wfns.append(TripletCISWfn(nlmo_v))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mins[0].draw3d()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "source": [
+    "### Calcuating the overall coupling\n",
+    "Now, we build the CIS valence Hamiltonian"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "bb.ui.GeometryBuilder(mol)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "bb.geometry.dihedral_gradient(*rot_atoms)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "ciswfn = TripletCISWfn(nlmo_v)\n",
+    "print ciswfn.dexter_coupling"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "source": [
+    "# Coupling pathway analysis\n",
+    "### Select the donor and acceptor bonds"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {
+      "layout": {
+       "col": 0,
+       "height": 16,
+       "row": 52,
+       "width": 11
+      }
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "da_selector = bb.ui.SelectionBuilder(mol)\n",
+    "da_selector"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "dbond, abond = da_selector.selected_bonds\n",
+    "d_idx = [None,None]\n",
+    "a_idx = [None, None]\n",
+    "for i,orb in enumerate(nlmo_v):\n",
+    "    if orb.nbotype != 'pi': continue\n",
+    "    if orb.bond == dbond: arr = d_idx\n",
+    "    elif orb.bond == abond: arr = a_idx\n",
+    "    else: continue # this isn't the pi-bond we're looking for\n",
+    "    if orb.occupation==2.0: arr[0] = i\n",
+    "    else: arr[1] = i\n",
+    "ciswfn.set_donor_acceptor(d_idx, a_idx)\n",
+    "                               \n",
+    "tunneling_E = (ciswfn.state_energies[1]+ciswfn.state_energies[0])/2.0\n",
+    "TET_GE = ciswfn.lowdin_mediated_coupling(ciswfn.dstate, ciswfn.astate, direct=True, E=tunneling_E).defunits()\n",
+    "print 'Actual coupling', ciswfn.dexter_coupling\n",
+    "print 'Perturbative with full tunneling energy',TET_GE"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "ciswfn.analyze()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {}
+    }
+   },
+   "outputs": [],
+   "source": [
+    "class Slicer(list):\n",
+    "    def __getattr__(self, attr):\n",
+    "        return u.to_units_array([getattr(x,attr) for x in self])"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "### Shift the D/A energies\n",
+    "These plots show how the coupling pathways are affected by the energetics of the donor and bridge. We apply an energy shift to the donor/acceptor orbitals - a positive shift moves them "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "energies = np.arange(3,9,0.75) * u.eV\n",
+    "plot(ciswfn.hamil.fock.diagonal()[:ciswfn.num_occ], marker='_', ls='none',\n",
+    "     markersize=20.0, markeredgewidth=3.0, color='black')\n",
+    "plot(ciswfn.hamil.fock.diagonal()[ciswfn.num_occ:], marker='_', \n",
+    "     ls='none', markersize=20.0, markeredgewidth=3.0, color='blue')\n",
+    "\n",
+    "de = list()\n",
+    "results = Slicer()\n",
+    "no_exchange = Slicer()\n",
+    "for ee in energies:\n",
+    "    r = ciswfn.shift_da_energies(-ee)\n",
+    "    plot(r.hamil.fock.diagonal()[:ciswfn.num_occ], marker='_', ls='none',\n",
+    "     markersize=20.0, markeredgewidth=1.5, color='black')\n",
+    "    plot(r.hamil.fock.diagonal()[ciswfn.num_occ:], marker='_', \n",
+    "     ls='none', markersize=20.0, markeredgewidth=1.5, color='blue')\n",
+    "    de.append(r.H[ciswfn.dstate,ciswfn.dstate])\n",
+    "    no_exchange.append(r.analyze(r.H_no_exchange()))\n",
+    "    results.append(r.analyze())\n",
+    "\n",
+    "grid(); xlabel('orbital index ->'); ylabel('orbital energy $F_{ii}$')\n",
+    "xlim(-0.5,ciswfn.num_occ+1)\n",
+    "title('Shifted orbital energies')\n",
+    "figure()\n",
+    "#plot(energies, results.TET_G0, label='total (w/exchange)')\n",
+    "#plot(energies, no_exchange.TET_G0, label='total (no exchange)')\n",
+    "#grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n",
+    "#legend(); title(MOLNAME)\n",
+    "#figure()\n",
+    "#plot(energies, results.scholes, label='scholes (w/exchange)', color='darkorange',lw=2)\n",
+    "#plot(energies, no_exchange.scholes, label='scholes (no exchange)', color='red')\n",
+    "#plot(energies, results.BE, label='BE (w/exchange)', color='darkblue', lw=2)\n",
+    "#plot(energies, no_exchange.BE, label='BE (no exchange)', color='blue')\n",
+    "#grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n",
+    "#legend(); title(MOLNAME+' without cross-exciton exchange')\n",
+    "\n",
+    "figure()\n",
+    "plot(energies, results.TET_G0, label='total', lw=3, color='#0600ff')\n",
+    "plot(energies, results.BE, label='BE',lw=2, color='black')\n",
+    "plot(energies, results.scholes, label='scholes',lw=2, color='#00ff0b')\n",
+    "plot(energies, results.direct, label='$(da|d^*a^*)$', color='#ff0005', ls='--',lw=2)\n",
+    "\n",
+    "legend(); title(MOLNAME)\n",
+    "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "results = Slicer()\n",
+    "energies = np.arange(-2.5,5.0,1.0) * u.eV\n",
+    "\n",
+    "nn_results = [Slicer() for i in xrange(4)]\n",
+    "for ee in energies:\n",
+    "    r = ciswfn.shift_da_energies(-ee)\n",
+    "    for i in xrange(4):\n",
+    "        H_nn = r.only_nn_exchange(maxdist=i)\n",
+    "        nn_results[i].append(r.analyze(H_nn))\n",
+    "    results.append(r.analyze())"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "plot(energies, nn_results[0].TET_G0, label='$T_{ET}$ (no exch)', color=cm.inferno.colors[15], lw=2)\n",
+    "plot(energies, nn_results[1].TET_G0, label='$T_{ET}$ (NN exch)', color=cm.inferno.colors[1*256/4], lw=2)\n",
+    "plot(energies, nn_results[2].TET_G0, label='$T_{ET}$ (2nd NN exch)', color=cm.inferno.colors[2*256/4], lw=2)\n",
+    "plot(energies, nn_results[3].TET_G0, label='$T_{ET}$ (3rd NN exch)', color=cm.inferno.colors[3*256/4], lw=2)\n",
+    "plot(energies, results.TET_G0, label='$T_{ET}$ (full)', color=cm.inferno.colors[-15], lw=4)\n",
+    "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n",
+    "legend(); title(MOLNAME+' dexter coupling')\n",
+    "\n",
+    "figure()\n",
+    "plot(energies, nn_results[0].CT, label='CT (no exch)', color=cm.inferno.colors[15], lw=2)\n",
+    "plot(energies, nn_results[1].CT, label='CT (NN exch)', color=cm.inferno.colors[1*256/4], lw=2)\n",
+    "plot(energies, nn_results[2].CT, label='CT (2nd NN exch)', color=cm.inferno.colors[2*256/4], lw=2)\n",
+    "plot(energies, nn_results[3].CT, label='CT (3rd NN exch)', color=cm.inferno.colors[3*256/4], lw=2)\n",
+    "plot(energies, results.CT, label='CT (full)', color=cm.inferno.colors[-15], lw=4)\n",
+    "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n",
+    "legend(); title(MOLNAME+' coupling through CT states')\n",
+    "\n",
+    "figure()\n",
+    "plot(energies, nn_results[0].BE, label='BE (no exch)', color=cm.inferno.colors[15], lw=2)\n",
+    "plot(energies, nn_results[1].BE, label='BE (NN exch)', color=cm.inferno.colors[1*256/4], lw=2)\n",
+    "plot(energies, nn_results[2].BE, label='BE (2nd NN exch)', color=cm.inferno.colors[2*256/4], lw=2)\n",
+    "plot(energies, nn_results[3].BE, label='BE (3rd NN exch)', color=cm.inferno.colors[3*256/4], lw=2)\n",
+    "plot(energies, results.BE, label='BE (full)', color=cm.inferno.colors[-15], lw=4)\n",
+    "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n",
+    "legend(); title(MOLNAME+' Bridge exciton coupling')"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "source": [
+    "### Select the bridge bonds to turn off"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true,
+    "urth": {
+     "dashboard": {}
+    }
+   },
+   "outputs": [],
+   "source": [
+    "kill_selector = bb.ui.SelectionBuilder(mol)\n",
+    "kill_selector"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "ciswfn.analyze()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "# Find bridge orbital indices\n",
+    "ciswfn.kill_bonds(kill_selector.selected_bonds)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true,
+    "urth": {
+     "dashboard": {}
+    }
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "celltoolbar": "Hide code",
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.11"
+  },
+  "urth": {
+   "dashboard": {
+    "cellMargin": 10,
+    "defaultCellHeight": 20,
+    "layoutStrategy": "packed",
+    "maxColumns": 12
+   }
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
\ No newline at end of file
diff --git a/moldesign-examples/.building/Guided tour.ipynb b/moldesign-examples/.building/Guided tour.ipynb
new file mode 100644
index 0000000..8a3b04a
--- /dev/null
+++ b/moldesign-examples/.building/Guided tour.ipynb	
@@ -0,0 +1,378 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "\n",
+    "\n",
+    "
MDT Quickstart
 or,\n",
+    "A Hitchhiker's Guide to the Chemical Modeling Universe
\n",
+    "\n",
+    "This notebook gives you the Molecular Design Toolkit crash course.\n",
+    "\n",
+    "**Click on the following cell and press `Shift + Return` to execute it.**"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "# This cell sets up both the python and notebook environments\n",
+    "%matplotlib inline  \n",
+    "import moldesign as mdt  # import the buckyball package\n",
+    "from moldesign import units as u  # import the buckyball unit system"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Molecules\n",
+    "\n",
+    "Let's start with something relaxing.\n",
+    "\n",
+    "**Execute each cell by selecting it and pressing `Shift + Return`**"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "my_first_molecule = mdt.from_name('morphine')\n",
+    "my_first_molecule.draw()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "You've just created your first molecule in buckyball - the `bb.from_name` method can translate many common chemical names, as well as IUPAC nomenclature, into 2D and 3D chemical structures.\n",
+    "\n",
+    "If morphine is a little intimdating, you can try making caffeine, or even just water, by editing the code in the above cell. You can edit any code in this notebook at any time, and press `Shift + Return` to execute the new commands.\n",
+    "\n",
+    "Let's take a look at your `Molecule`'s attributes. Try using Jupyter's live autocompletion - typing `my_first_molecule.[tab]`, for instance, will show you a list of the object's attributes."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "my_first_molecule"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Every chemical system in buckyball is called a `Molecule`. These objects store information about atoms, chemical bonds, 3D positions, and chemical properties. A `Molecule` object is more than just a data store, though - they also have methods for simulating, modeling, and visualizing this information.\n",
+    "\n",
+    "A list of the molecule's atoms are stored at `my_first_molecule.atoms`. Let's print out some custom information about the first five atoms:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "print 'This molecule has %d atoms' % my_first_molecule.num_atoms\n",
+    "for atom in my_first_molecule.atoms[:5]:\n",
+    "    print 'Atom {atom} (atomic number {atom.atnum}) weighs {atom.mass}, and ' \\\n",
+    "    'is bonded to {atom.num_bonds} other atoms.'.format(atom=atom)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "my_first_molecule.atoms[-1]"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "#### Manipulating 3D structures\n",
+    "Sometimes, a 3D structure needs to be fixed - perhaps the wrong rotamer was generated, or someone gave you a non-planar geometry of a planar molecule.\n",
+    "\n",
+    "For instance, the OpenBabel SMILES converter will generate a *gauche*-conformation alkane, when we really want an *anti* conformation. Let's use the GeometryBuilder to fix it - click on the central dihedral bond, and adjust the angle to 180º, either with the slider or by typing \"180\"."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol = mdt.from_smiles('CCCC')\n",
+    "mdt.ui.GeometryBuilder(mol)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Readin', Writin', and Introspectin'\n",
+    "Of course, you'll probably want to import and export your own molecular structures. Buckyball can read and write molecules from a variety of 3D formats, including `pdb`, `sdf`, `mol2`, `cif`, and `xyz`.\n",
+    "\n",
+    "Let's start by reading in a file that was downloaded from the PDB database (you can also use `bb.from_pdb(3AID)` to download it directly from [the PDB site](http://pdb.org)). We can get some quick information about the molecule in the file just by its name on the last line of the cell."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "hivprotease = mdt.read('data/3AID.pdb')\n",
+    "hivprotease"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "This is a crystal structure of a protein (HIV-1 protease) that's bound to a small organic drug molecule (that's the single unknown residue type). In addition to the protein and drug, there are also several water molecules hanging around the structure."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "hivprotease.draw()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Let's pull the drug molecule out of the structure and save it to disk. First, click on one of the atoms in the drug. You'll see that it's Residue `ARQ401` in Chain `A`. We can grab this residue by going into the molecule's secondary structure:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "drugresidue = hivprotease.chains['A'].residues['ARQ401']"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "drug = mdt.Molecule(drugresidue)\n",
+    "drug.draw3d()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Now, we'll write it to disk:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "drug.write(filename='/tmp/drugmol.xyz')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "!cat /tmp/drugmol.xyz"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Simulation and modeling\n",
+    "As a quick first example, let's take a look at a quantum mechanical model of benzene.\n",
+    "\n",
+    "This time, we'll construct the molecule in yet another way - by using a [SMILES string](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system)."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol = mdt.from_smiles('C1=CC=CC=C1')\n",
+    "mol.draw()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Next, we associate the quantum mechanical model with the molecule, and run a calculation:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol.set_energy_model(mdt.models.PySCFPotential(theory='rhf',basis='sto-3g'))\n",
+    "mol.calculate()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "There's a bunch of data here, which we'll dive into in other notebooks. For now, we can visualize the results of the calculation:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "mol.draw_orbitals()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "You can visualize two different kinds of orbitals here: the canonical molecular orbitals, often just referred to as \"molecular orbitals\" (MOs); and atomic orbitals, which were combined to create the MOs."
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Visualization API\n",
+    "You can access and create molecule visualizations in the notebook as well. \n",
+    "\n",
+    "First, let's draw some more information into our visualization. We'll draw all the protein's potential hydrogen bond donors (basically Oxygens and Nitrogens) as spheres, and highlight those close to the ligand."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "viewer = hivprotease.draw3d()\n",
+    "hdonors = [atom for atom in hivprotease.atoms\n",
+    "           if atom.elem in ('O','N') and atom.residue.type == 'protein']\n",
+    "\n",
+    "viewer.add_style(style='vdw', atoms=hdonors, radius=0.5)\n",
+    "viewer.highlight_atoms(atoms=[a for a in hdonors if a.distance(drugresidue) <= 4.0*u.angstrom])\n",
+    "\n",
+    "viewer"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The cell below constructs a quick visualization of the HIV drug's contacts with the surrounding protein residues, with 2D rendering, a 3D rendering, and an inspector that provides information about atoms that the user clicks on:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "contact_view = bb.viewer.make_contact_view(drugresidue,view_radius=3.5*u.angstrom,\n",
+    "                                    contact_radius=2.25*u.angstrom,\n",
+    "                                          width=600,height=400)\n",
+    "geom_view = bb.viewer.GeometryViewer(hivprotease, width=600,height=300)\n",
+    "geom_view.cartoon(opacity=0.7)\n",
+    "geom_view.licorice(atoms=drugresidue,radius=0.5)\n",
+    "for residue,color in contact_view.colored_residues.iteritems():\n",
+    "    geom_view.licorice(atoms=residue,color=color)\n",
+    "\n",
+    "# We use the ipywidgets package to arrange the three UI elements:\n",
+    "import ipywidgets as ipy\n",
+    "viewer_group = ipy.VBox([geom_view,contact_view])\n",
+    "selector = bb.ui.SelectionGroup([ipy.HBox([viewer_group,bb.ui.AtomInspector()])])\n",
+    "selector"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.11"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
\ No newline at end of file
diff --git a/moldesign-examples/.building/Header.ipynb b/moldesign-examples/.building/Header.ipynb
new file mode 100644
index 0000000..b07f7fb
--- /dev/null
+++ b/moldesign-examples/.building/Header.ipynb
@@ -0,0 +1,68 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "![Molecular Design Toolkit](img/Top.png)\n",
+    "\n",
+    "[About](http://moldesign.bionano.autodesk.com/ \"MDT Website\")\n",
+    "   [Tutorials](http://example.com/ \"Title\")\n",
+    "   [Documentation](http://example.com/ \"Title\")\n",
+    "   [Forum](https://forum.bionano.autodesk.com/c/Molecular-Design-Toolkit \"MDT Forums\")   \n",
+    "
\n",
+    "
\n",
+    "# DNA Simulation\n",
+    "\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2.0
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.11"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
\ No newline at end of file
diff --git a/moldesign-examples/.building/Parallel.ipynb b/moldesign-examples/.building/Parallel.ipynb
new file mode 100644
index 0000000..56de54a
--- /dev/null
+++ b/moldesign-examples/.building/Parallel.ipynb
@@ -0,0 +1,117 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "import buckyball as bb"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# Basic job launching\n",
+    "At its core, the ComputeCannon is all about launching jobs as easily as possible. Let's start by kicking off some basic linux commands."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "image = bb.compute.get_image_tag('opsin')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "def echo_stdout(job):\n",
+    "    print job.stdout\n",
+    "\n",
+    "def return_stdout(job):\n",
+    "    return job.stdout.strip()\n",
+    "\n",
+    "job = bb.compute.launch(image, 'echo \"hello world\"', name='Hello world', when_finished=return_stdout)\n",
+    "job.get_display_object()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "job.wait()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "\"\"\"Test a function in a subprocess and with docker\"\"\"\n",
+    "def get_natoms(mol):\n",
+    "    return mol.natoms\n",
+    "python_call = bp.PythonCall(get_natoms,[mol],{})\n",
+    "job = bp.PythonJob(python_call,bpi.SubprocessJob,'buckyball/buckyball_base',{})\n",
+    "job.wait()\n",
+    "assert job.result == 3334\n",
+    "\n",
+    "client = du.docker_machine_client()\n",
+    "job2 = bp.PythonJob(python_call,bpi.DockerJob,'buckyball/buckyball_base',{'config':{'client':client}})\n",
+    "job2.wait()\n",
+    "assert job.result == 3334"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.6"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
\ No newline at end of file
diff --git a/moldesign-examples/.building/The harmonic oscillator.ipynb b/moldesign-examples/.building/The harmonic oscillator.ipynb
new file mode 100644
index 0000000..7ccd9bf
--- /dev/null
+++ b/moldesign-examples/.building/The harmonic oscillator.ipynb	
@@ -0,0 +1,303 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "
The Harmonic Oscillator
\n",
+    "This notebook sets up some basic classical and thermodyanmic simulations with the harmonic oscillator potential.\n",
+    "\n",
+    "The Harmonic Oscillator is one of the most important systems in both quantum and classical physics. Here, we'll use it to explore Buckyball's dynamics simulatinos."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "%matplotlib inline\n",
+    "import numpy as np\n",
+    "from matplotlib.pyplot import *\n",
+    "\n",
+    "import moldesign as mdt\n",
+    "from moldesign import units as u"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "First, let's set up the potential. We're using a simple 1-d harmonic oscillator that will be applied to the x coordinate of the first atom in the system. The potential has the form $$V_{HO}(x) = \\frac{1}{2} k x^2,$$\n",
+    "where $k$ is the \"SPRING_CONSTANT\" variable.\n",
+    "\n",
+    "As with more realistic chemical systems, we'll need to specify the units of all physical quantities."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "SPRING_CONSTANT = 1.0*u.kcalpermol/(u.angstrom**2)\n",
+    "model = mdt.models.HarmonicOscillator(k=SPRING_CONSTANT)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Next, we'll set up a simple 1-atom system to play with. The atom we use isn't important - we're just going to subject it to the external harmonic potential."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "atom = mdt.Atom(atnum=8, mass=1.0*u.amu)\n",
+    "mol = mdt.Molecule([atom])\n",
+    "mol.set_energy_model(model)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Let's take a look at this model's potential energy and forces. Because this is a 1-dimensional model, we can just scan along the x-coordinate of the first atom."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "scan = mdt.trajectory.Trajectory(mol)\n",
+    "for x in u.angstrom*np.arange(-2.0,2.0,0.05):\n",
+    "    atom.x = x\n",
+    "    mol.calculate()\n",
+    "    scan.new_frame()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "xs = scan.positions[:,0]\n",
+    "subplot(211).set_title('Energy')\n",
+    "plot(xs,scan.potential_energy,label='potential')\n",
+    "ylabel('energy / {}'.format(scan.potential_energy.units))\n",
+    "tick_params(axis='x',labelbottom='off'); grid()\n",
+    "subplot(212).set_title('Force')\n",
+    "plot(xs,scan.forces[:,0],label=u'force')\n",
+    "grid()\n",
+    "xlabel(u'position / Å'); ylabel('force / {}'.format(scan.forces.units))"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Modeling\n",
+    "Next, let's actually do something with the model. We'll move the atom far away from the equilibrium position at $x=0$, and then run a basic minimization to find the equilibrium again."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "atom.x = 4.0 * u.angstrom\n",
+    "minimization = mol.minimize(frame_interval=1)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "That likely went very quickly - most minimization techniques will perform extremely well with harmonic potentials. Let's take a look at what happened during the minimization:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "plot(minimization.minimization_step, minimization.positions[:,0])\n",
+    "grid(); xlabel('minimization step'); ylabel('atom position')\n",
+    "\n",
+    "viewer = minimization.draw3d()\n",
+    "viewer.vdw()\n",
+    "viewer"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Dynamics\n",
+    "We can also model the atom's motion under this potential.  We'll set up a timestep based \"integrator\" that solves the Newton's equations of motion to generate a trajectory."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "integrator = mdt.integrators.VelocityVerlet(timestep=0.5*u.fs, frame_interval=30)\n",
+    "mol.set_integrator(integrator)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Next, let's specify the system's initial state - what are the starting positions and velocities?"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol.positions[0] = 1.0*u.angstrom\n",
+    "mol.time = 0.0*u.fs\n",
+    "mol.integrator.time = 0.0*u.fs\n",
+    "mol.momenta = 0.0 * u.default.momentum"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "trajectory = mol.run(1.0*u.ps)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "lone = [atom for atom in mol.atoms if atom.num_bonds == 0]\n",
+    "lone"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Running the dynamics should take a few seconds. When it's done, let's start by animating the results:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "trajectory.draw3d()"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Next, let's do some deeper analysis - generate some plots to visualize the trajectory. By now, it should be clear why we call this an \"oscillator\"."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "l1 = plot(trajectory.time,trajectory.positions[:,0], label='position')\n",
+    "grid(axis='x', color='black'); grid(color='blue',axis='y')\n",
+    "tick_params(axis='x',labelbottom='off');\n",
+    "ylabel(u'position / Å', color='blue'); yticks(color='blue')\n",
+    "ax2=gca().twinx()\n",
+    "l2 = ax2.plot(trajectory.time,trajectory.momenta[:,0], color='red', label='momentum')\n",
+    "ax2.patch.set_alpha(0.0)\n",
+    "grid(color='red',axis='y'); xlabel('time / fs')\n",
+    "ylabel(u'momentum / {}'.format(u.default.momentum), color='red'); yticks(color='red')\n",
+    "tick_params(axis='x',labelbottom='off')\n",
+    "\n",
+    "figure()\n",
+    "pe = trajectory.potential_energy\n",
+    "ke = trajectory.kinetic_energy\n",
+    "plot(trajectory.time, pe,label='potential energy')\n",
+    "plot(trajectory.time, ke,label='kinetic energy')\n",
+    "legend()\n",
+    "grid();xlabel('time / {}'.format(trajectory.time.units));ylabel('energy / {}'.format(pe.units))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.11"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
\ No newline at end of file
diff --git a/moldesign-examples/.building/Units and gravity.ipynb b/moldesign-examples/.building/Units and gravity.ipynb
new file mode 100644
index 0000000..5ec46d5
--- /dev/null
+++ b/moldesign-examples/.building/Units and gravity.ipynb	
@@ -0,0 +1,250 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "%%javascript\n",
+    "//Imports the javascript code - not required if the extensions are already installed\n",
+    "require(['/tree/py3dmol/py3dmol/molviz3d.js','/tree/py3dmol/py3dmol/molviz2d.js',\n",
+    "         '/tree/py3dmol/py3dmol/3Dmol-min.js','/tree/py3dmol/py3dmol/d3.v3.min.js'],\n",
+    "        function(){console.log('JS extensions loaded.')})"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "%pylab inline"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "import cStringIO as cio\n",
+    "\n",
+    "import numpy as np\n",
+    "import pandas\n",
+    "import numba\n",
+    "\n",
+    "import buckyball as bb\n",
+    "import buckyball.units as u"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "\"\"\"Set up our unit system\"\"\"\n",
+    "u.ureg.define('earth_mass = 5.97219e24 * kg')\n",
+    "u.em = u.ureg.earth_mass\n",
+    "u.ureg.define('earth_radius = 7917.5/2.0 * miles')\n",
+    "u.au = u.ureg.au\n",
+    "u.yj = u.ureg.yottajoule\n",
+    "u.G = u.ureg.newtonian_constant_of_gravitation\n",
+    "\n",
+    "u.default.length = u.au\n",
+    "u.default.mass = u.em\n",
+    "u.default.energy = u.yj\n",
+    "u.default.time = u.ureg.day"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "\"\"\"Set up astronomical data\"\"\"\n",
+    "data = pandas.read_csv('data/solar.csv')\n",
+    "planets = {}\n",
+    "for name,mass,orbit,velocity in zip(data.Name,\n",
+    "                                    data['Mass (Earth=1)'],\n",
+    "                                    data['Mean Distance from Sun (AU)'],\n",
+    "                                    data['Mean Orbital Velocity (km/sec)']):\n",
+    "    planets[name] = {'mass':mass*u.em,\n",
+    "                    'orbit':orbit*u.au,\n",
+    "                    'speed':velocity*u.ureg.km/u.ureg.seconds}\n",
+    "def make_planet(name):\n",
+    "    planet = planets[name]\n",
+    "    atom = bb.Atom(name=name, mass=planet['mass'], atnum=0)\n",
+    "    atom.x = planet['orbit']\n",
+    "    atom.momentum[1] = planet['speed'] * atom.mass\n",
+    "    return atom"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "\"\"\"Define the potential\"\"\"\n",
+    "class Gravity(bb.basemethods.EnergyModelBase):\n",
+    "    def prep(self):\n",
+    "        n = self.mol.num_atoms\n",
+    "        self.indices = np.triu_indices(n,k=1)\n",
+    "        self.forcebuffer = np.zeros((n,3)) * u.default.force\n",
+    "        self._prepped = True\n",
+    "        mg = u.to_units_array([u.G*self.mol.atoms[i].mass*self.mol.atoms[j].mass\n",
+    "                                    for i,j in zip(*self.indices)])\n",
+    "        self.mass_grav = mg\n",
+    "\n",
+    "\n",
+    "    def calculate(self,requests=None):\n",
+    "        if not self._prepped: self.prep()\n",
+    "\n",
+    "        energy,forces = self.fast_gravity()\n",
+    "        \n",
+    "        return {'potential_energy':u.default.convert(energy),\n",
+    "               'forces':u.default.convert(forces)}\n",
+    "    \n",
+    "    def fast_gravity(self):\n",
+    "        dists = self.mol.calc_distance_array(self.mol)[self.indices]\n",
+    "        disps = self.mol.calc_displacements()[self.indices]\n",
+    "        base_array = self.mass_grav/dists\n",
+    "        potential = -np.sum(base_array)\n",
+    "        f1 = base_array/(dists**2)\n",
+    "        f2 = np.multiply(f1,disps.T).T\n",
+    "        self.forcebuffer *= 0.0\n",
+    "        for ind,(i,j) in enumerate(zip(*self.indices)):\n",
+    "            self.forcebuffer[3*i:3*i+3] += f2[ind]\n",
+    "            self.forcebuffer[3*j:3*j+3] -= f2[ind]\n",
+    "        return potential,self.forcebuffer\n",
+    "                        "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "\"\"\"Timing...\"\"\"\n",
+    "twobody = bb.Molecule([make_planet('Earth'),make_planet('Sun')],\n",
+    "                       name='EarthAndSun')\n",
+    "twobody.set_energy_model(Gravity())\n",
+    "#twobody.energy_model.calculate()\n",
+    "#%timeit twobody.energy_model.calculate()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "\"\"\"Run a simulation of the earth and sun\"\"\"\n",
+    "twobody = bb.Molecule([make_planet('Earth'),make_planet('Sun')],\n",
+    "                       name='EarthAndSun')\n",
+    "twobody.set_energy_model(Gravity())\n",
+    "print 'Starting potential energy: ',twobody.calc_potential_energy()\n",
+    "vv = bb.integrators.VelocityVerlet(frame_interval=20, timestep=1.0*u.ureg.day)\n",
+    "twobody.set_integrator(vv)\n",
+    "duration = 5.0*u.ureg.year\n",
+    "traj = twobody.run(duration)\n",
+    "print 'Created trajectory with %d frames over %s'%(len(traj),duration)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "twobody.energy_model.mass_grav"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "\"\"\"Plot the results\"\"\"\n",
+    "print 'There are %d frames.'%len(traj)\n",
+    "plot(traj.time,traj.positions[:,0],label='x')\n",
+    "plot(traj.time,traj.positions[:,1],label='y')\n",
+    "xlabel('time / days'); ylabel('coordinate / Ast. Unit');grid(); legend(loc='lower left')\n",
+    "title(\"Earth's location relative to the sun\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "\"\"\"A bigger simulation\"\"\"\n",
+    "energy_model=Gravity()\n",
+    "integrator=bb.integrators.VelocityVerlet(timestep=1.0*u.ureg.day,\n",
+    "                                        frame_interval=10)\n",
+    "solar_system = bb.Molecule([make_planet(n) for n in data.Name],\n",
+    "                           energy_model=energy_model,\n",
+    "                          integrator=integrator)\n",
+    "traj = solar_system.run(0.5*u.ureg.year)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.11"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
\ No newline at end of file
diff --git a/moldesign-examples/.building/buckyball.ipynb b/moldesign-examples/.building/buckyball.ipynb
new file mode 100644
index 0000000..83343ec
--- /dev/null
+++ b/moldesign-examples/.building/buckyball.ipynb
@@ -0,0 +1,95 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "scrolled": true
+   },
+   "outputs": [],
+   "source": [
+    "%pylab inline\n",
+    "import buckyball as bb\n",
+    "from buckyball import units as u"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "bucky = bb.read('data/buckyball.pdb')\n",
+    "bucky.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "bucky.set_energy_model(bb.models.RHF(basis='sto-3g'))\n",
+    "properties = bucky.calculate(requests=['forces'])\n",
+    "bucky.write('data/bucky.pkl.bz2')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "bucky = bb.read('data/bucky.pkl.bz2')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "bucky.draw_orbitals()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.6"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
\ No newline at end of file
diff --git a/moldesign-examples/ b/moldesign-examples/
new file mode 100644
index 0000000..2b606e9
--- /dev/null
+++ b/moldesign-examples/
@@ -0,0 +1,10669 @@
+LAMMPS Description
+
+1289 atoms
+1300 bonds
+1862 angles
+4484 dihedrals
+0 impropers
+
+16 atom types
+62 bond types
+140 angle types
+163 dihedral types
+0 improper types
+
+-7.118988 29.2502 xlo xhi
+-0.265 30.509627 ylo yhi
+7.0969267 37.4841356 zlo zhi
+
+Masses
+
+1 14.01
+2 1.008
+3 12.01
+4 1.008
+5 1.008
+6 12.01
+7 16.0
+8 1.008
+9 16.0
+10 1.008
+11 1.008
+12 1.008
+13 1.008
+14 32.06
+15 16.0
+16 1.008
+
+Pair Coeffs
+
+1 0.169999999918 3.24999852403 0.169999999918 3.24999852403
+2 0.0157000000042 1.06907846172 0.0157000000042 1.06907846172
+3 0.109399999916 3.39966950845 0.109399999916 3.39966950845
+4 0.0157000000627 1.95997717901 0.0157000000627 1.95997717901
+5 0.0157000000262 2.64953278726 0.0157000000262 2.64953278726
+6 0.0860000001284 3.39966950794 0.0860000001284 3.39966950794
+7 0.209999999842 2.95992190164 0.209999999842 2.95992190164
+8 0.0157000000985 2.47135304264 0.0157000000985 2.47135304264
+9 0.210400000249 3.06647338746 0.210400000249 3.06647338746
+10 0 0.0 0 0.0
+11 0.0150000000642 2.59964245874 0.0150000000642 2.59964245874
+12 0.0150000000333 2.42146271546 0.0150000000333 2.42146271546
+13 0.0149999999915 2.51055258758 0.0149999999915 2.51055258758
+14 0.25 3.56359487256 0.25 3.56359487256
+15 0.151999999721 3.15075240713 0.151999999721 3.15075240713
+16 0 0.0 0 0.0
+
+Bond Coeffs
+
+1 570.0 1.229
+2 490.0 1.335
+3 340.0 1.09
+4 340.0 1.09
+5 310.0 1.526
+6 340.0 1.09
+7 310.0 1.526
+8 340.0 1.09
+9 310.0 1.526
+10 317.0 1.522
+11 434.0 1.01
+12 367.0 1.471
+13 656.0 1.25
+14 317.0 1.522
+15 310.0 1.526
+16 340.0 1.09
+17 434.0 1.01
+18 337.0 1.449
+19 553.0 0.96
+20 340.0 1.09
+21 320.0 1.41
+22 310.0 1.526
+23 367.0 1.08
+24 469.0 1.4
+25 317.0 1.51
+26 310.0 1.526
+27 310.0 1.526
+28 340.0 1.09
+29 337.0 1.449
+30 317.0 1.522
+31 434.0 1.01
+32 481.0 1.34
+33 340.0 1.09
+34 337.0 1.463
+35 340.0 1.09
+36 310.0 1.526
+37 310.0 1.526
+38 340.0 1.09
+39 320.0 1.41
+40 340.0 1.09
+41 367.0 1.471
+42 367.0 1.08
+43 434.0 1.01
+44 427.0 1.381
+45 367.0 1.08
+46 477.0 1.343
+47 488.0 1.335
+48 410.0 1.394
+49 518.0 1.371
+50 317.0 1.504
+51 227.0 1.81
+52 227.0 1.81
+53 469.0 1.404
+54 469.0 1.4
+55 447.0 1.419
+56 428.0 1.38
+57 546.0 1.352
+58 388.0 1.459
+59 317.0 1.495
+60 656.0 1.25
+61 553.0 1.5136
+62 553.0 0.9572
+
+Angle Coeffs
+
+1 80.0 122.900052672
+2 50.0 120.000051429
+3 50.0 121.900052243
+4 35.0 109.500046929
+5 40.0 109.500046929
+6 50.0 109.500046929
+7 50.0 109.500046929
+8 50.0 109.500046929
+9 35.0 109.500046929
+10 63.0 111.100047615
+11 50.0 109.500046929
+12 40.0 109.500046929
+13 50.0 109.500046929
+14 50.0 109.500046929
+15 50.0 109.500046929
+16 40.0 109.500046929
+17 80.0 120.400051601
+18 70.0 116.600049972
+19 50.0 109.500046929
+20 35.0 109.500046929
+21 50.0 109.500046929
+22 80.0 111.200047658
+23 80.0 111.200047658
+24 80.0 126.000054001
+25 50.0 109.500046929
+26 70.0 117.000050143
+27 50.0 109.500046929
+28 63.0 111.100047615
+29 50.0 109.500046929
+30 50.0 109.500046929
+31 40.0 109.500046929
+32 50.0 118.040050474
+33 50.0 109.500046929
+34 80.0 109.700047015
+35 63.0 110.100047186
+36 50.0 109.500046929
+37 50.0 109.500046929
+38 50.0 109.500046929
+39 63.0 111.100047615
+40 55.0 108.5000465
+41 50.0 109.500046929
+42 50.0 109.500046929
+43 40.0 109.500046929
+44 50.0 109.500046929
+45 80.0 109.700047015
+46 50.0 121.900052243
+47 50.0 120.000051429
+48 63.0 120.000051429
+49 50.0 109.500046929
+50 63.0 111.100047615
+51 70.0 120.000051429
+52 50.0 109.500046929
+53 50.0 109.500046929
+54 63.0 114.000048858
+55 80.0 109.700047015
+56 50.0 109.500046929
+57 40.0 109.500046929
+58 50.0 109.500046929
+59 35.0 109.500046929
+60 50.0 118.000050572
+61 40.0 109.500046929
+62 50.0 109.500046929
+63 80.0 109.700047015
+64 63.0 111.100047615
+65 50.0 109.500046929
+66 35.0 120.000051429
+67 50.0 109.500046929
+68 80.0 120.400051601
+69 70.0 116.600049972
+70 63.0 111.100047615
+71 35.0 120.000051429
+72 70.0 120.000051429
+73 50.0 120.000051429
+74 50.0 109.500046929
+75 35.0 109.500046929
+76 50.0 118.400050743
+77 50.0 123.200052801
+78 50.0 109.500046929
+79 35.0 109.500046929
+80 50.0 109.500046929
+81 80.0 111.200047658
+82 63.0 111.100047615
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+84 50.0 109.500046929
+85 50.0 109.500046929
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+87 80.0 109.700047015
+88 35.0 109.500046929
+89 50.0 109.500046929
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+91 55.0 108.5000465
+92 50.0 109.500046929
+93 50.0 109.500046929
+94 50.0 109.500046929
+95 35.0 109.500046929
+96 50.0 109.500046929
+97 50.0 109.500046929
+98 80.0 111.200047658
+99 50.0 120.000051429
+100 50.0 120.000051429
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+
diff --git a/moldesign-examples/Untitled.ipynb b/moldesign-examples/Untitled.ipynb
new file mode 100644
index 0000000..4b981e3
--- /dev/null
+++ b/moldesign-examples/Untitled.ipynb
@@ -0,0 +1,951 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "OpenMM could not be imported; using remote docker container\n",
+      "PDBFixer could not be imported; using remote docker container\n",
+      "PySCF not installed; using remote docker container\n",
+      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
+     ]
+    }
+   ],
+   "source": [
+    "import moldesign as mdt\n",
+    "import moldesign.units as u"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "#mdt.configure()\n",
+    "u."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "molecule = mdt.from_pdb('1yu8')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/markdown": [
+       "### Molecule: \"1yu8\" (600 atoms)\n",
+       "\n",
+       "HIGH-RESOLUTION CRYSTAL STRUCTURES OF VILLIN HEADPIECE AND MUTANTS WITH REDUCED F-ACTIN BINDING ACTIVITY.\n",
+       "\n",
+       "**Mass**: 8150.00 amu\n",
+       "\n",
+       "**Formula**: C325N85O189S1\n",
+       "\n",
+       "**Charge**: 0.0 elementary_charge\n",
+       "\n",
+       "### Residues\n",
+       "\n",
+       "| chain | protein | dna | rna | unknown | water | solvent |\n",
+       "|-|-|-|-|-|-|-|-|\n",
+       "| X | 64 |  |  |  | 92 |  ||\n",
+       "\n",
+       "### Biopolymer chains\n",
+       "\n",
+       "**X**: PTKLETFPLDVLVNTAAEDLPRGVDPSAKENHLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF"
+      ],
+      "text/plain": [
+       "<1yu8 (Molecule), 600 atoms>"
+      ]
+     },
+     "execution_count": 4,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "molecule\n",
+    "#molecule = mdt.Molecule([res for res in molecule.residues if res.type == 'protein'])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "2e63afa9381f45e3932454fefbad2a23"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "molecule.draw()\n",
+    "#len(molecule.atoms)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "import parmed as med"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 7,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Connecting to docker host at unix://var/run/docker.sock... done\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "1ec62258d63146c08f90e59e0ac8d3a0"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "mdmol = mdt.assign_forcefield(molecule)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mdmol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')\n",
+    "parmedmol = med.load_file('/tmp/tmp.prmtop')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 9,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "0"
+      ]
+     },
+     "execution_count": 9,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "# mdmol.draw()\n",
+    "atom = mdmol.atoms[0]\n",
+    "atom.index"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "10.367 ang\n",
+      "[ 10.367  29.903  18.753]\n"
+     ]
+    }
+   ],
+   "source": [
+    "print atom.position[0]\n",
+    "print atom.position.value_in(u.angstrom)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 12,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "import tempfile\n",
+    "import shutil\n",
+    "import os"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "\n",
+    "\n",
+    "# In order to simluate using LAMMPS, we need:\n",
+    "#   get molecule from pdb, cif, or name\n",
+    "#   assign forcefields\n",
+    "#   load parmed structure\n",
+    "\n",
+    "\n",
+    "# LAMMPS UNITS:\n",
+    "# For style real, these are the units:\n",
+    "\n",
+    "# mass = grams/mole\n",
+    "# distance = Angstroms\n",
+    "# time = femtoseconds\n",
+    "# energy = Kcal/mole\n",
+    "# velocity = Angstroms/femtosecond\n",
+    "# force = Kcal/mole-Angstrom\n",
+    "# torque = Kcal/mole\n",
+    "# temperature = Kelvin\n",
+    "# pressure = atmospheres\n",
+    "# dynamic viscosity = Poise\n",
+    "# charge = multiple of electron charge (1.0 is a proton)\n",
+    "# dipole = charge*Angstroms\n",
+    "# electric field = volts/Angstrom\n",
+    "# density = gram/cm^dim\n",
+    "\n",
+    "# See http://parmed.github.io/ParmEd/html/index.html for ParmEd units\n",
+    "\n",
+    "def formatLammpsData(lammps_data):\n",
+    "    predictable_filename = 'data.lammps_molecule'\n",
+    "    path = os.path.join(tmpdir, predictable_filename)\n",
+    "\n",
+    "    with open(path, \"w\") as lammps_data:\n",
+    "\n",
+    "        # print description\n",
+    "        lammps_data.write(\"LAMMPS Description\\r\\n\\r\\n\")\n",
+    "        lammps_data.write(\"{0} atoms\\r\\n\" .format(len(parmedmol.atoms)))\n",
+    "        lammps_data.write(\"{0} bonds\\r\\n\" .format(len(parmedmol.bonds)))\n",
+    "        lammps_data.write(\"{0} angles\\r\\n\" .format(len(parmedmol.angles)))\n",
+    "        lammps_data.write(\"{0} dihedrals\\r\\n\" .format(len(parmedmol.dihedrals)))\n",
+    "        lammps_data.write(\"{0} impropers\\r\\n\" .format(len(parmedmol.impropers)))\n",
+    "\n",
+    "        lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "        max_idx = 0\n",
+    "        for nonbond_idx in parmedmol.LJ_types.itervalues():\n",
+    "            if(nonbond_idx > max_idx):\n",
+    "                max_idx = nonbond_idx\n",
+    "\n",
+    "        lammps_data.write(\"{0} atom types\\r\\n\" .format(max_idx))\n",
+    "        lammps_data.write(\"{0} bond types\\r\\n\" .format(len(parmedmol.bond_types)))\n",
+    "        lammps_data.write(\"{0} angle types\\r\\n\" .format(len(parmedmol.angle_types)))\n",
+    "        lammps_data.write(\"{0} dihedral types\\r\\n\" .format(len(parmedmol.dihedral_types)))\n",
+    "        lammps_data.write(\"{0} improper types\\r\\n\" .format(len(parmedmol.improper_types)))\n",
+    "\n",
+    "        lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "        # box size\n",
+    "        # calculate lo and hi points\n",
+    "        xlo = xhi = ylo = yhi = zlo = zhi = None\n",
+    "        for atom in mdmol.atoms:\n",
+    "            if xlo == None:\n",
+    "                xlo = atom.x.value_in(u.angstrom)\n",
+    "                xhi = atom.x.value_in(u.angstrom)\n",
+    "                ylo = atom.y.value_in(u.angstrom)\n",
+    "                yhi = atom.y.value_in(u.angstrom)\n",
+    "                zlo = atom.z.value_in(u.angstrom)\n",
+    "                zhi = atom.z.value_in(u.angstrom)\n",
+    "            else:\n",
+    "                xlo = min(xlo, atom.x.value_in(u.angstrom))\n",
+    "                xhi = max(xhi, atom.x.value_in(u.angstrom))\n",
+    "                ylo = min(ylo, atom.y.value_in(u.angstrom))\n",
+    "                yhi = max(yhi, atom.y.value_in(u.angstrom))\n",
+    "                zlo = min(zlo, atom.z.value_in(u.angstrom))\n",
+    "                zhi = max(zhi, atom.z.value_in(u.angstrom))\n",
+    "\n",
+    "        lammps_data.write(\"{0} {1} xlo xhi\\r\\n\" .format(xlo, xhi))\n",
+    "        lammps_data.write(\"{0} {1} ylo yhi\\r\\n\" .format(ylo, yhi))\n",
+    "        lammps_data.write(\"{0} {1} zlo zhi\\r\\n\" .format(zlo, zhi))\n",
+    "\n",
+    "        lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "        # print masses -- Number of atom types\n",
+    "        lammps_data.write(\"Masses\\r\\n\\r\\n\")\n",
+    "        for i in range(1, max_idx+1):\n",
+    "            for atom in parmedmol.atoms:\n",
+    "                if atom.nb_idx == i:\n",
+    "                    lammps_data.write(\"{0} {1}\\r\\n\" .format(i, atom.mass))\n",
+    "                    break\n",
+    "\n",
+    "        lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # Pair Coeffs -- Number of atom types\n",
+    "        lammps_data.write(\"Pair Coeffs\\r\\n\\r\\n\")\n",
+    "        for i in range(1, max_idx+1):\n",
+    "            for atom in parmedmol.atoms:\n",
+    "                if atom.nb_idx == i:\n",
+    "                    lammps_data.write(\"{0} {1} {2} {3} {4}\\r\\n\" .format(i, atom.epsilon, atom.sigma, \n",
+    "                                                                        atom.epsilon_14, atom.sigma_14))\n",
+    "                    break\n",
+    "\n",
+    "        lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # Bond Coeffs - Harmonic\n",
+    "        if parmedmol.bond_types:\n",
+    "            lammps_data.write(\"Bond Coeffs\\r\\n\\r\\n\")\n",
+    "            for bt in parmedmol.bond_types:\n",
+    "                lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(bt.idx+1, bt.k, bt.req))\n",
+    "\n",
+    "            lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # Angle Coeffs - Harmonic\n",
+    "        if parmedmol.angle_types:\n",
+    "            lammps_data.write(\"Angle Coeffs\\r\\n\\r\\n\")\n",
+    "            for at in parmedmol.angle_types:\n",
+    "                lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(at.idx+1, at.k, at.theteq))\n",
+    "\n",
+    "            lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # Dihedral Coeffs - Charmm\n",
+    "        if parmedmol.dihedral_types:\n",
+    "            lammps_data.write(\"Dihedral Coeffs\\r\\n\\r\\n\")\n",
+    "            for dt in parmedmol.dihedral_types:\n",
+    "                lammps_data.write(\"{0} {1} {2} {3} {4}\\r\\n\" .format(dt.idx+1, dt.phi_k, dt.per, \n",
+    "                    (180 if dt.phase >= 180 else 0), \n",
+    "                    (1.0 if dt.scnb == 1.0 else 0.0)))\n",
+    "\n",
+    "            lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # Improper Coeffs - Harmonic\n",
+    "        if parmedmol.improper_types:\n",
+    "            lammps_data.write(\"Improper Coeffs\\r\\n\\r\\n\")\n",
+    "            for it in parmedmol.improper_types:\n",
+    "                print\n",
+    "                lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(it.idx+1, it.psi_k, it.psi_eq))\n",
+    "\n",
+    "            lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # print atoms\n",
+    "        lammps_data.write(\"Atoms\\r\\n\\r\\n\")\n",
+    "        for atom in parmedmol.atoms:\n",
+    "            lammps_data.write(\"{0} {1} {2} {3} \" .format(atom.idx+1, atom.residue.idx, atom.nb_idx, atom.charge))\n",
+    "            if not mdmol.positions.any():        \n",
+    "                lammps_data.write(\"{0} {1} {2} \" .format(0.00, 0.00, 0.00))        \n",
+    "            else:\n",
+    "                pos = mdmol.positions[atom.idx]\n",
+    "                lammps_data.write(\"{0} {1} {2} \" .format(pos[0].value_in(u.angstrom), pos[1].value_in(u.angstrom), \n",
+    "                    pos[2].value_in(u.angstrom)))\n",
+    "            lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(0, 0, 0)) # nx, ny, nz not defined    \n",
+    "\n",
+    "        lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # print velocities\n",
+    "        lammps_data.write(\"Velocities\\r\\n\\r\\n\")\n",
+    "        for atom in mdmol.atoms:\n",
+    "            xvel = atom.vx.value_in(u.angstrom/u.fs)\n",
+    "            yvel = atom.vy.value_in(u.angstrom/u.fs)\n",
+    "            zvel = atom.vz.value_in(u.angstrom/u.fs)\n",
+    "            lammps_data.write(\"{0} {1} {2} {3}\\r\\n\" .format(atom.index+1, xvel, yvel, zvel))\n",
+    "\n",
+    "        lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # print bonds\n",
+    "        lammps_data.write(\"Bonds\\r\\n\\r\\n\")\n",
+    "        for idx, bond in enumerate(parmedmol.bonds):\n",
+    "            lammps_data.write(\"{0} {1} {2} {3}\\r\\n\" .format(idx+1, bond.type.idx+1, \n",
+    "              bond.atom1.idx+1, bond.atom2.idx+1))\n",
+    "\n",
+    "        lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # print angles\n",
+    "        lammps_data.write(\"Angles\\r\\n\\r\\n\")\n",
+    "        for idx, angle in enumerate(parmedmol.angles):\n",
+    "            lammps_data.write(\"{0} {1} {2} {3} {4}\\r\\n\" .format(idx+1, angle.type.idx+1,\n",
+    "              angle.atom1.idx+1, \n",
+    "              angle.atom2.idx+1, angle.atom3.idx+1))\n",
+    "\n",
+    "        lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # print dihedrals\n",
+    "        if parmedmol.dihedrals:\n",
+    "            lammps_data.write(\"Dihedrals\\r\\n\\r\\n\")\n",
+    "            for idx, di in enumerate(parmedmol.dihedrals):\n",
+    "                lammps_data.write(\"{0} {1} {2} {3} {4} {5}\\r\\n\" .format(idx+1, di.type.idx+1, \n",
+    "                  di.atom1.idx+1, di.atom2.idx+1, \n",
+    "                  di.atom3.idx+1, di.atom4.idx+1))\n",
+    "\n",
+    "            lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "\n",
+    "        # print impropers\n",
+    "        if parmedmol.impropers:\n",
+    "            lammps_data.write(\"Impropers\\r\\n\\r\\n\")\n",
+    "            for im in parmedmol.impropers:\n",
+    "                lammps_data.write(\"{0} {1} {2} {3} {4} {5}\\r\\n\" .format(im.idx+1, im.type.idx+1, \n",
+    "                  im.atom1.idx+1, im.atom2.idx+1, \n",
+    "                  im.atom3.idx+1, im.atom4.idx+1))\n",
+    "\n",
+    "            lammps_data.write(\"\\r\\n\")\n",
+    "\n",
+    "    \n",
+    "    #lammps_data.close()\n",
+    "    return path"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 14,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpwolwJo/data.lammps_molecule\n"
+     ]
+    }
+   ],
+   "source": [
+    "tmpdir = tempfile.mkdtemp()\n",
+    "\n",
+    "saved_umask = os.umask(0077)\n",
+    "\n",
+    "path = formatLammpsData(tmpdir)\n",
+    "print path"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 15,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "def prepareLammps(dataPath):\n",
+    "    L.command(\"units real\")\n",
+    "    L.command(\"atom_style full\")\n",
+    "    L.command(\"pair_style lj/charmm/coul/long 8.0 10.0 10.0\")\n",
+    "    L.command(\"bond_style harmonic\")\n",
+    "    L.command(\"angle_style harmonic\")\n",
+    "    L.command(\"dihedral_style charmm\")\n",
+    "    L.command(\"improper_style harmonic\")\n",
+    "    L.command(\"kspace_style pppm 0.0001\")\n",
+    "    L.command(\"read_data \" + dataPath)\n",
+    "\n",
+    "def calculateEnergy(timeStep, outputFreq):\n",
+    "    #L.command(\"timestep \" + str(round(timeStep,1)))\n",
+    "    L.command(\"thermo_style custom step temp pe etotal\")\n",
+    "    #L.command(\"thermo \" + str(outputFreq))\n",
+    "\n",
+    "            \n",
+    "def groupHydrogens():\n",
+    "    groupCommand = \"group hbonds type\"\n",
+    "    for nonbond_name, nonbond_idx in parmedmol.LJ_types.iteritems():\n",
+    "        if(nonbond_name[0] == 'H'):\n",
+    "            groupCommand = groupCommand + \" \" + str(nonbond_idx)\n",
+    "    L.command(groupCommand)\n",
+    "    \n",
+    "    \n",
+    "def runNvt(timeStep, temp, damp, outputFreq, applyShake):\n",
+    "    L.command(\"neighbor 2.0 bin\")\n",
+    "    #L.command(\"neigh_modify delay 5\")\n",
+    "    L.command(\"timestep \" + str(round(timeStep,1)))\n",
+    "    L.command(\"thermo_style custom step temp pe etotal\")\n",
+    "    L.command(\"thermo \" + str(outputFreq))\n",
+    "    nvt_command = \"fix 1 all nvt temp {0} {1} {2}\" .format(round(temp,1), round(temp,1), round(damp, 3))\n",
+    "    L.command(nvt_command)\n",
+    "    if(applyShake):\n",
+    "        groupHydrogens()\n",
+    "        shake_command = \"fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31\"\n",
+    "        L.command(shake_command)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 16,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "from lammps import lammps, PyLammps"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 17,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LAMMPS output is captured by PyLammps wrapper\n"
+     ]
+    }
+   ],
+   "source": [
+    "lmp = lammps()\n",
+    "L = PyLammps(ptr=lmp)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 18,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "prepareLammps(path)\n",
+    "# securely remove path\n",
+    "os.remove(path)\n",
+    "os.umask(saved_umask)\n",
+    "os.rmdir(tmpdir)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 19,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Before Evaluation\n",
+      "(8.877, 11.103, 14.169)\n",
+      "(0.0, 0.0, 0.0)\n",
+      "(0.0, 0.0, 0.0)\n"
+     ]
+    }
+   ],
+   "source": [
+    "print \"Before Evaluation\"\n",
+    "print L.atoms[1012].position\n",
+    "print L.atoms[1012].velocity\n",
+    "print L.atoms[1012].force"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 20,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "-4179.44402414\n",
+      "(0.0, 0.0, 0.0)\n"
+     ]
+    }
+   ],
+   "source": [
+    "calculateEnergy(1.0, 10)\n",
+    "L.run(0)\n",
+    "print L.eval(\"pe\")\n",
+    "print L.atoms[1004].velocity\n",
+    "\n",
+    "\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "if L.atoms[]\n",
+    "# copy molecule's positions and velocities to LAMMPS object\n",
+    "for atom in mdmol.atoms:\n",
+    "    #print atom.index\n",
+    "    L.atoms[atom.index].position = atom.position.value_in(u.angstrom)\n",
+    "    L.set(\"atom\", atom.index, \"vx\", atom.velocity[0].value_in(u.angstrom / u.femtoseconds))\n",
+    "    L.set(\"atom\", atom.index, \"vy\", atom.velocity[1].value_in(u.angstrom / u.femtoseconds))\n",
+    "    L.set(\"atom\", atom.index, \"vz\", atom.velocity[2].value_in(u.angstrom / u.femtoseconds))"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "print L.atoms.natoms"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "L.atoms[1288].position"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "print L.atoms[1012].position\n",
+    "print L.atoms[1012].velocity\n",
+    "print L.atoms[1012].force"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "calculateEnergy(1.0, 10)\n",
+    "L.run(0)\n",
+    "print L.eval(\"pe\")\n",
+    "print L.atoms[1004].velocity"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "del L\n",
+    "del lmp\n",
+    "\n",
+    "lmp = lammps()\n",
+    "L = PyLammps(ptr=lmp)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "prepareLammps(name)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "print \"Before Simulation\"\n",
+    "print L.atoms[1012].position\n",
+    "print L.atoms[1012].velocity\n",
+    "print L.atoms[1012].force"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "runNvt(1.0, 300, 100, 10, True)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "# shake_command = \"fix 2 hbonds shake 0.0001 10 0 b 4 6 8 10 12 14 18 a 31\"\n",
+    "# L.command(shake_command)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "L.run(200)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "print \"After Simulation\"\n",
+    "print L.atoms[1012].position\n",
+    "print L.atoms[1012].velocity\n",
+    "print L.atoms[1012].force"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "#"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "# mdmol.draw3d() 17"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "# for j in range(0, 10):\n",
+    "#     L.run(200)\n",
+    "#     print \"After Simulation\"\n",
+    "#     print L.atoms[1012].position\n",
+    "#     print L.atoms[1012].velocity\n",
+    "#     print L.atoms[1012].force\n",
+    "    "
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "L.run(10)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "for j in range(0, 10):\n",
+    "    L.run(1)\n",
+    "    print \"After Simulation\"\n",
+    "    print L.atoms[1012].position\n",
+    "    print L.atoms[1012].velocity\n",
+    "    print L.atoms[1012].force"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "print mdmol.atoms[1004].position.value_in(u.angstrom)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "print L.atoms[1004].position"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "L.atoms[1004].position = mdmol.atoms[1004].position.value_in(u.angstrom)\n",
+    "print L.atoms[1004].position"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "print L.atoms[1004].velocity\n",
+    "print mdmol.atoms[1004].velocity.value_in(u.angstrom / u.femtoseconds)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "L.atoms[1004].velocity = [0.11, 0.22, 0.33]\n",
+    "print L.atoms[1004].velocity"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
new file mode 100644
index 0000000..fcfce77
--- /dev/null
+++ b/moldesign-examples/Untitled1.ipynb
@@ -0,0 +1,60 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "import moldesign as mdt\n",
+    "import parmed as med\n",
+    "mol = mdt.from_pdb('1yu8')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mdmol = mdt.assign_forcefield(mol)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "mol."
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/moldesign-examples/Untitled2.ipynb b/moldesign-examples/Untitled2.ipynb
new file mode 100644
index 0000000..e0594cf
--- /dev/null
+++ b/moldesign-examples/Untitled2.ipynb
@@ -0,0 +1,118 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "OpenMM could not be imported; using remote docker container\n",
+      "PDBFixer could not be imported; using remote docker container\n",
+      "PySCF not installed; using remote docker container\n",
+      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
+     ]
+    }
+   ],
+   "source": [
+    "import moldesign as mdt\n",
+    "import parmed as med"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "mol = mdt.from_pdb('1yu8')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "'1yu8'"
+      ]
+     },
+     "execution_count": 3,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "mol.name"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "7dbf54236dc340c68dbf6dd0dd39409b"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "mdmol = mdt.assign_forcefield(mol)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/moldesign-examples/Untitled3.ipynb b/moldesign-examples/Untitled3.ipynb
new file mode 100644
index 0000000..1a4fdd7
--- /dev/null
+++ b/moldesign-examples/Untitled3.ipynb
@@ -0,0 +1,225 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 140,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "import moldesign as mdt\n",
+    "import parmed as med\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 141,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "mol = mdt.from_pdb('1YU8')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 142,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mol_med = med.download_PDB(mol.name)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 149,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "086d4de421f94a88a5eb3d16480c4602"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "ename": "RuntimeError",
+     "evalue": "Electron number 4073 and spin 0 are not consistent\nNote spin = 2S = Nalpha-Nbeta, not the definition 2S+1",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mRuntimeError\u001b[0m                              Traceback (most recent call last)",
+      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[1;32m      1\u001b[0m \u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_energy_model\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmodels\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mRHF\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mbasis\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m'sto-3g'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 2\u001b[0;31m \u001b[0mproperties\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalculate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/molecule.pyc\u001b[0m in \u001b[0;36mcalculate\u001b[0;34m(self, requests, wait, use_cache)\u001b[0m\n\u001b[1;32m    772\u001b[0m             \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mproperties\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    773\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 774\u001b[0;31m             \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0menergy_model\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalculate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mto_calculate\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    775\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    776\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mwait\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/compute/runsremotely.pyc\u001b[0m in \u001b[0;36mwrapper\u001b[0;34m(*args, **kwargs)\u001b[0m\n\u001b[1;32m    104\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mwait\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    105\u001b[0m                 \u001b[0mjob\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mwait\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 106\u001b[0;31m                 \u001b[0;32mreturn\u001b[0m \u001b[0mjob\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mresult\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    107\u001b[0m             \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    108\u001b[0m                 \u001b[0;32mreturn\u001b[0m \u001b[0mjob\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/pyccc/python.pyc\u001b[0m in \u001b[0;36mresult\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    126\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    127\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mwhen_finished\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 128\u001b[0;31m             \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfunction_result\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    129\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    130\u001b[0m             \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_callback_result\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/pyccc/python.pyc\u001b[0m in \u001b[0;36mfunction_result\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    136\u001b[0m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_finish_job\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    137\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_function_result\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 138\u001b[0;31m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mreraise_remote_exception\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mforce\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mTrue\u001b[0m\u001b[0;34m)\u001b[0m  \u001b[0;31m# there's no result to return\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    139\u001b[0m             \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    140\u001b[0m                 \u001b[0mreturnval\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_output\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'_function_return.pkl'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32mrun_job.py\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n",
+      "\u001b[0;32m/workingdir/source.py\u001b[0m in \u001b[0;36mrun\u001b[0;34m()\u001b[0m\n",
+      "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/compute/runsremotely.py\u001b[0m in \u001b[0;36mwrapper\u001b[0;34m()\u001b[0m\n",
+      "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/models/pyscf.py\u001b[0m in \u001b[0;36mcalculate\u001b[0;34m()\u001b[0m\n",
+      "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/models/pyscf.py\u001b[0m in \u001b[0;36mprep\u001b[0;34m()\u001b[0m\n",
+      "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/models/pyscf.py\u001b[0m in \u001b[0;36m_build_mol\u001b[0;34m()\u001b[0m\n",
+      "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/interfaces/pyscf_interface.py\u001b[0m in \u001b[0;36mmol_to_pyscf\u001b[0;34m()\u001b[0m\n",
+      "\u001b[0;32m/opt/pyscf/gto/mole.py\u001b[0m in \u001b[0;36mbuild\u001b[0;34m()\u001b[0m\n",
+      "\u001b[0;32m/opt/pyscf/gto/mole.py\u001b[0m in \u001b[0;36mbuild_\u001b[0;34m()\u001b[0m\n",
+      "\u001b[0;31mRuntimeError\u001b[0m: Electron number 4073 and spin 0 are not consistent\nNote spin = 2S = Nalpha-Nbeta, not the definition 2S+1"
+     ]
+    }
+   ],
+   "source": [
+    "mol.set_energy_model(mdt.models.RHF, basis='sto-3g')\n",
+    "properties = mol.calculate()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "mol.draw_orbitals()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 147,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "lammps_data = open('/Users/t_leeday/Documents/data.test', 'w');\n",
+    "\n",
+    "# print description\n",
+    "lammps_data.write(\"LAMMPS Description\\r\\n\\r\\n\")\n",
+    "lammps_data.write(\"{0} atoms\\r\\n\" .format(len(mol.atoms)))\n",
+    "lammps_data.write(\"{0} bonds\\r\\n\" .format(len(mol_med.bonds())))\n",
+    "# TODO: ANGLES Need parmed structure \n",
+    "# TODO: DIHEDRALS Need parmed structure \n",
+    "# TODO: IMPROPERS Need parmed structure \n",
+    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
+    "\n",
+    "# TODO: ATOM TYPES Need parmed structure \n",
+    "# TODO: BOND TYPES Need parmed structure \n",
+    "# TODO: ANGLES TYPES Need parmed structure \n",
+    "# TODO: DIHEDRALS TYPES Need parmed structure \n",
+    "# TODO: IMPROPERS TYPES Need parmed structure \n",
+    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
+    "\n",
+    "# TODO: box size\n",
+    "\n",
+    "# print masses\n",
+    "lammps_data.write(\"Masses\\r\\n\\r\\n\")\n",
+    "for atom in mol.atoms:\n",
+    "    lammps_data.write(\"{0} {1}\\r\\n\" .format(atom.index+1, atom.mass.m))\n",
+    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
+    "\n",
+    "# TODO: Coeffs\n",
+    "\n",
+    "# print atoms\n",
+    "lammps_data.write(\"Atoms\\r\\n\\r\\n\")\n",
+    "for atom in mol.atoms:\n",
+    "    lammps_data.write(\"{0} {1} {2} {3} {4} {5} {6}\\r\\n\" .format(atom.index+1,atom.residue.index, atom.atomic_number,\n",
+    "                                                           atom.formal_charge, atom.x, atom.y, atom.z))\n",
+    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
+    "\n",
+    "# print velocities\n",
+    "lammps_data.write(\"Velocities\\r\\n\\r\\n\")\n",
+    "for atom in mol.atoms:\n",
+    "    lammps_data.write(\"{0} {1} {2} {3}\\n\\r\" .format(atom.index+1, atom.vx, atom.vy, atom.vz))\n",
+    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
+    "\n",
+    "# print bonds\n",
+    "lammps_data.write(\"Bonds\\r\\n\\r\\n\")\n",
+    "for idx, bond in enumerate(mol.bonds):\n",
+    "    lammps_data.write(\"{0} {1} {2} {3}\\r\\n\" .format(idx, bond.order, bond.a1, bond.a2))\n",
+    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
+    "\n",
+    "# TODO: ANGLES, DIHEDRALS, IMPROPERS\n",
+    "\n",
+    "lammps_data.close()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 60,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "600"
+      ]
+     },
+     "execution_count": 60,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 61,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "0"
+      ]
+     },
+     "execution_count": 61,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/moldesign-examples/Untitled4.ipynb b/moldesign-examples/Untitled4.ipynb
new file mode 100644
index 0000000..372736f
--- /dev/null
+++ b/moldesign-examples/Untitled4.ipynb
@@ -0,0 +1,105 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 6,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "import moldesign as mdt\n",
+    "import parmed as med\n",
+    "from moldesign import units as u\n",
+    "\n",
+    "%matplotlib inline\n",
+    "import numpy as np\n",
+    "from matplotlib.pylab import *\n",
+    "try: import seaborn\n",
+    "except ImportError: pass"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "1b2082aae3ae4b17a86def1ad1879260"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Connecting to docker host at unix://var/run/docker.sock... done\n",
+      "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n",
+      "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n"
+     ]
+    }
+   ],
+   "source": [
+    "mdt.configure()\n",
+    "mol = mdt.from_pdb('1yu8')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "9ad56b0f90f34bf1bd142615ab6dde75"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "mol.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/moldesign-examples/Untitled5.ipynb b/moldesign-examples/Untitled5.ipynb
new file mode 100644
index 0000000..3f8fa99
--- /dev/null
+++ b/moldesign-examples/Untitled5.ipynb
@@ -0,0 +1,175 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "OpenMM could not be imported; using remote docker container\n",
+      "PDBFixer could not be imported; using remote docker container\n",
+      "PySCF not installed; using remote docker container\n",
+      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
+     ]
+    }
+   ],
+   "source": [
+    "import moldesign as mdt\n",
+    "import moldesign.units as u\n",
+    "import parmed as med"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "from moldesign import units as u\n",
+    "\n",
+    "%matplotlib inline\n",
+    "import numpy as np\n",
+    "from matplotlib.pylab import *\n",
+    "try: import seaborn\n",
+    "except ImportError: pass"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "molecule = mdt.from_pdb('1yu8')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/markdown": [
+       "### Molecule: \"1yu8\" (600 atoms)\n",
+       "\n",
+       "HIGH-RESOLUTION CRYSTAL STRUCTURES OF VILLIN HEADPIECE AND MUTANTS WITH REDUCED F-ACTIN BINDING ACTIVITY.\n",
+       "\n",
+       "**Mass**: 8150.00 amu\n",
+       "\n",
+       "**Formula**: C325N85O189S1\n",
+       "\n",
+       "**Charge**: 0.0 elementary_charge\n",
+       "\n",
+       "### Residues\n",
+       "\n",
+       "| chain | protein | dna | rna | unknown | water | solvent |\n",
+       "|-|-|-|-|-|-|-|-|\n",
+       "| 
X
 | 64 |  |  |  | 92 |  ||\n",
+       "\n",
+       "### Biopolymer chains\n",
+       "\n",
+       "**X**: `LETFPLDVLVNTAAEDLPRGVDPSAKENHLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF`"
+      ],
+      "text/plain": [
+       "<1yu8 (Molecule), 600 atoms>"
+      ]
+     },
+     "execution_count": 4,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "molecule"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "3dea452b016d456595bb50b457bc398e"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    },
+    {
+     "ename": "ValueError",
+     "evalue": "Unknown format code 'x' for object of type 'float'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mValueError\u001b[0m                                Traceback (most recent call last)",
+      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mmolecule\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/atomcollections.pyc\u001b[0m in \u001b[0;36mdraw\u001b[0;34m(self, width, height, show_2dhydrogens, display)\u001b[0m\n\u001b[1;32m    277\u001b[0m             \u001b[0mviews\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mipy\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mHBox\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mviz2d\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mviz3d\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    278\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 279\u001b[0;31m             \u001b[0mviews\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw3d\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mdisplay\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mFalse\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    280\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    281\u001b[0m         \u001b[0matom_inspector\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0muibase\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcomponents\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mAtomInspector\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/atomcollections.pyc\u001b[0m in \u001b[0;36mdraw3d\u001b[0;34m(self, highlight_atoms, **kwargs)\u001b[0m\n\u001b[1;32m    302\u001b[0m         \"\"\"\n\u001b[1;32m    303\u001b[0m         \u001b[0;32mfrom\u001b[0m \u001b[0mmoldesign\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mviewer\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 304\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mviz3d\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mviewer\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mGeometryViewer\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    305\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mhighlight_atoms\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    306\u001b[0m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mviz3d\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mhighlight_atoms\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mhighlight_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/viewer3d.pyc\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, mol, style, display, **kwargs)\u001b[0m\n\u001b[1;32m     70\u001b[0m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_frame_positions\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mappend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_positions\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     71\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mstyle\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 72\u001b[0;31m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mautostyle\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     73\u001b[0m             \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     74\u001b[0m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_style\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mstyle\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/viewer3d.pyc\u001b[0m in \u001b[0;36mautostyle\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    105\u001b[0m                     \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcolor_by\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'chain'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcartoon_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    106\u001b[0m                 \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 107\u001b[0;31m                     \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcolor_by\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'residue.resname'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcartoon_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    108\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mline_atoms\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    109\u001b[0m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mline\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mline_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/common.pyc\u001b[0m in \u001b[0;36mcolor_by\u001b[0;34m(self, atom_callback, atoms, mplmap, force_cmap)\u001b[0m\n\u001b[1;32m     75\u001b[0m             \u001b[0mcats\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcategories\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mkeys\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     76\u001b[0m             \u001b[0;31m# If there are >256 categories, this is a many-to-one mapping\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 77\u001b[0;31m             \u001b[0mcolornames\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcolormap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcats\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmplmap\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mmplmap\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     78\u001b[0m             \u001b[0mcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m{\u001b[0m\u001b[0mc\u001b[0m\u001b[0;34m:\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mc\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mcolornames\u001b[0m\u001b[0;34m}\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     79\u001b[0m             \u001b[0;32mfor\u001b[0m \u001b[0mcat\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcolor\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mzip\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcats\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcolornames\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/helpers/helpers.pyc\u001b[0m in \u001b[0;36mcolormap\u001b[0;34m(cats, mplmap)\u001b[0m\n\u001b[1;32m    155\u001b[0m     \u001b[0mr\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mvalues\u001b[0m \u001b[0;34m-\u001b[0m \u001b[0mmn\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m/\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mmx\u001b[0m \u001b[0;34m-\u001b[0m \u001b[0mmn\u001b[0m\u001b[0;34m)\u001b[0m  \u001b[0;31m# rescale to [0.0,1.0]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    156\u001b[0m     \u001b[0mrgb\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcmap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mr\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 157\u001b[0;31m     \u001b[0mhexcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0mwebcolors\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrgb_to_hex\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0marray\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mr\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;36m3\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m*\u001b[0m \u001b[0;36m256\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mr\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mrgb\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    158\u001b[0m     \u001b[0;32mreturn\u001b[0m \u001b[0mhexcolors\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/webcolors.pyc\u001b[0m in \u001b[0;36mrgb_to_hex\u001b[0;34m(rgb_triplet)\u001b[0m\n\u001b[1;32m    511\u001b[0m     return u'#{:02x}{:02x}{:02x}'.format(\n\u001b[1;32m    512\u001b[0m         *normalize_integer_triplet(\n\u001b[0;32m--> 513\u001b[0;31m             \u001b[0mrgb_triplet\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    514\u001b[0m         )\n\u001b[1;32m    515\u001b[0m     )\n",
+      "\u001b[0;31mValueError\u001b[0m: Unknown format code 'x' for object of type 'float'"
+     ]
+    }
+   ],
+   "source": [
+    "molecule.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/moldesign-examples/Untitled6.ipynb b/moldesign-examples/Untitled6.ipynb
new file mode 100644
index 0000000..39cdb52
--- /dev/null
+++ b/moldesign-examples/Untitled6.ipynb
@@ -0,0 +1,148 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "OpenMM could not be imported; using remote docker container\n",
+      "PDBFixer could not be imported; using remote docker container\n",
+      "PySCF not installed; using remote docker container\n",
+      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
+     ]
+    }
+   ],
+   "source": [
+    "import moldesign as mdt\n",
+    "import moldesign.units as u\n",
+    "import parmed as med"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "%matplotlib inline\n",
+    "import numpy as np\n",
+    "from matplotlib.pylab import *\n",
+    "try: import seaborn\n",
+    "except ImportError: pass"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/markdown": [
+       "### Molecule: \"1yu8\" (600 atoms)\n",
+       "\n",
+       "HIGH-RESOLUTION CRYSTAL STRUCTURES OF VILLIN HEADPIECE AND MUTANTS WITH REDUCED F-ACTIN BINDING ACTIVITY.\n",
+       "\n",
+       "**Mass**: 8150.00 amu\n",
+       "\n",
+       "**Formula**: C325N85O189S1\n",
+       "\n",
+       "**Charge**: 0.0 elementary_charge\n",
+       "\n",
+       "### Residues\n",
+       "\n",
+       "| chain | protein | dna | rna | unknown | water | solvent |\n",
+       "|-|-|-|-|-|-|-|-|\n",
+       "| 
X
 | 64 |  |  |  | 92 |  ||\n",
+       "\n",
+       "### Biopolymer chains\n",
+       "\n",
+       "**X**: `LETFPLDVLVNTAAEDLPRGVDPSAKENHLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF`"
+      ],
+      "text/plain": [
+       "<1yu8 (Molecule), 600 atoms>"
+      ]
+     },
+     "execution_count": 4,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "mol = mdt.from_pdb('1yu8')\n",
+    "mol"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "ename": "ValueError",
+     "evalue": "Unknown format code 'x' for object of type 'float'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mValueError\u001b[0m                                Traceback (most recent call last)",
+      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/atomcollections.pyc\u001b[0m in \u001b[0;36mdraw\u001b[0;34m(self, width, height, show_2dhydrogens, display)\u001b[0m\n\u001b[1;32m    277\u001b[0m             \u001b[0mviews\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mipy\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mHBox\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mviz2d\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mviz3d\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    278\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 279\u001b[0;31m             \u001b[0mviews\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw3d\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mdisplay\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mFalse\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    280\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    281\u001b[0m         \u001b[0matom_inspector\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0muibase\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcomponents\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mAtomInspector\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/atomcollections.pyc\u001b[0m in \u001b[0;36mdraw3d\u001b[0;34m(self, highlight_atoms, **kwargs)\u001b[0m\n\u001b[1;32m    302\u001b[0m         \"\"\"\n\u001b[1;32m    303\u001b[0m         \u001b[0;32mfrom\u001b[0m \u001b[0mmoldesign\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mviewer\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 304\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mviz3d\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mviewer\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mGeometryViewer\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    305\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mhighlight_atoms\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    306\u001b[0m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mviz3d\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mhighlight_atoms\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mhighlight_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/viewer3d.pyc\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, mol, style, display, **kwargs)\u001b[0m\n\u001b[1;32m     70\u001b[0m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_frame_positions\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mappend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_positions\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     71\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mstyle\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 72\u001b[0;31m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mautostyle\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     73\u001b[0m             \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     74\u001b[0m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_style\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mstyle\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/viewer3d.pyc\u001b[0m in \u001b[0;36mautostyle\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    105\u001b[0m                     \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcolor_by\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'chain'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcartoon_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    106\u001b[0m                 \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 107\u001b[0;31m                     \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcolor_by\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'residue.resname'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcartoon_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    108\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mline_atoms\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    109\u001b[0m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mline\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mline_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/common.pyc\u001b[0m in \u001b[0;36mcolor_by\u001b[0;34m(self, atom_callback, atoms, mplmap, force_cmap)\u001b[0m\n\u001b[1;32m     75\u001b[0m             \u001b[0mcats\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcategories\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mkeys\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     76\u001b[0m             \u001b[0;31m# If there are >256 categories, this is a many-to-one mapping\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 77\u001b[0;31m             \u001b[0mcolornames\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcolormap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcats\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmplmap\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mmplmap\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     78\u001b[0m             \u001b[0mcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m{\u001b[0m\u001b[0mc\u001b[0m\u001b[0;34m:\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mc\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mcolornames\u001b[0m\u001b[0;34m}\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     79\u001b[0m             \u001b[0;32mfor\u001b[0m \u001b[0mcat\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcolor\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mzip\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcats\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcolornames\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/helpers/helpers.pyc\u001b[0m in \u001b[0;36mcolormap\u001b[0;34m(cats, mplmap)\u001b[0m\n\u001b[1;32m    155\u001b[0m     \u001b[0mr\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mvalues\u001b[0m \u001b[0;34m-\u001b[0m \u001b[0mmn\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m/\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mmx\u001b[0m \u001b[0;34m-\u001b[0m \u001b[0mmn\u001b[0m\u001b[0;34m)\u001b[0m  \u001b[0;31m# rescale to [0.0,1.0]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    156\u001b[0m     \u001b[0mrgb\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcmap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mr\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 157\u001b[0;31m     \u001b[0mhexcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0mwebcolors\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrgb_to_hex\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0marray\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mr\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;36m3\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m*\u001b[0m \u001b[0;36m256\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mr\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mrgb\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    158\u001b[0m     \u001b[0;32mreturn\u001b[0m \u001b[0mhexcolors\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/webcolors.pyc\u001b[0m in \u001b[0;36mrgb_to_hex\u001b[0;34m(rgb_triplet)\u001b[0m\n\u001b[1;32m    511\u001b[0m     return u'#{:02x}{:02x}{:02x}'.format(\n\u001b[1;32m    512\u001b[0m         *normalize_integer_triplet(\n\u001b[0;32m--> 513\u001b[0;31m             \u001b[0mrgb_triplet\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    514\u001b[0m         )\n\u001b[1;32m    515\u001b[0m     )\n",
+      "\u001b[0;31mValueError\u001b[0m: Unknown format code 'x' for object of type 'float'"
+     ]
+    }
+   ],
+   "source": [
+    "\n",
+    "mol.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}
diff --git a/moldesign-examples/data/1bna.pdb b/moldesign-examples/data/1bna.pdb
new file mode 100644
index 0000000..fec1469
--- /dev/null
+++ b/moldesign-examples/data/1bna.pdb
@@ -0,0 +1,961 @@
+HEADER    DNA                                     26-JAN-81   1BNA              
+TITLE     STRUCTURE OF A B-DNA DODECAMER. CONFORMATION AND DYNAMICS             
+COMPND    MOL_ID: 1;                                                            
+COMPND   2 MOLECULE: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-            
+COMPND   3 3');                                                                 
+COMPND   4 CHAIN: A, B;                                                         
+COMPND   5 ENGINEERED: YES                                                      
+SOURCE    MOL_ID: 1;                                                            
+SOURCE   2 SYNTHETIC: YES                                                       
+KEYWDS    B-DNA, DOUBLE HELIX                                                   
+EXPDTA    X-RAY DIFFRACTION                                                     
+AUTHOR    H.R.DREW,R.M.WING,T.TAKANO,C.BROKA,S.TANAKA,K.ITAKURA,                
+AUTHOR   2 R.E.DICKERSON                                                        
+REVDAT   3   24-FEB-09 1BNA    1       VERSN                                    
+REVDAT   2   01-APR-03 1BNA    1       JRNL                                     
+REVDAT   1   21-MAY-81 1BNA    0                                                
+JRNL        AUTH   H.R.DREW,R.M.WING,T.TAKANO,C.BROKA,S.TANAKA,                 
+JRNL        AUTH 2 K.ITAKURA,R.E.DICKERSON                                      
+JRNL        TITL   STRUCTURE OF A B-DNA DODECAMER: CONFORMATION AND             
+JRNL        TITL 2 DYNAMICS.                                                    
+JRNL        REF    PROC.NATL.ACAD.SCI.USA        V.  78  2179 1981              
+JRNL        REFN                   ISSN 0027-8424                               
+JRNL        PMID   6941276                                                      
+JRNL        DOI    10.1073/PNAS.78.4.2179                                       
+REMARK   1                                                                      
+REMARK   1 REFERENCE 1                                                          
+REMARK   1  AUTH   R.E.DICKERSON,H.R.DREW                                       
+REMARK   1  TITL   KINEMATIC MODEL FOR B-DNA                                    
+REMARK   1  REF    PROC.NATL.ACAD.SCI.USA        V.  78  7318 1981              
+REMARK   1  REFN                   ISSN 0027-8424                               
+REMARK   1 REFERENCE 2                                                          
+REMARK   1  AUTH   R.E.DICKERSON,H.R.DREW                                       
+REMARK   1  TITL   STRUCTURE OF A B-DNA DODECAMER. II. INFLUENCE OF             
+REMARK   1  TITL 2 BASE SEQUENCE ON HELIX STRUCTURE                             
+REMARK   1  REF    J.MOL.BIOL.                   V. 149   761 1981              
+REMARK   1  REFN                   ISSN 0022-2836                               
+REMARK   1 REFERENCE 3                                                          
+REMARK   1  AUTH   H.R.DREW,R.E.DICKERSON                                       
+REMARK   1  TITL   STRUCTURE OF A B-DNA DODECAMER. III. GEOMETRY OF             
+REMARK   1  TITL 2 HYDRATION                                                    
+REMARK   1  REF    J.MOL.BIOL.                   V. 151   535 1981              
+REMARK   1  REFN                   ISSN 0022-2836                               
+REMARK   1 REFERENCE 4                                                          
+REMARK   1  AUTH   R.WING,H.R.DREW,T.TAKANO,C.BROKA,S.TANAKA,                   
+REMARK   1  AUTH 2 K.ITAKURA,R.E.DICKERSON                                      
+REMARK   1  TITL   CRYSTAL STRUCTURE ANALYSIS OF A COMPLETE TURN OF             
+REMARK   1  TITL 2 B-DNA                                                        
+REMARK   1  REF    NATURE                        V. 287   755 1980              
+REMARK   1  REFN                   ISSN 0028-0836                               
+REMARK   2                                                                      
+REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
+REMARK   3                                                                      
+REMARK   3 REFINEMENT.                                                          
+REMARK   3   PROGRAM     : JACK-LEVITT                                          
+REMARK   3   AUTHORS     : JACK,LEVITT                                          
+REMARK   3                                                                      
+REMARK   3  DATA USED IN REFINEMENT.                                            
+REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
+REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.00                           
+REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
+REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
+REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
+REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
+REMARK   3   NUMBER OF REFLECTIONS             : 2725                           
+REMARK   3                                                                      
+REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
+REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
+REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
+REMARK   3   R VALUE            (WORKING SET) : 0.178                           
+REMARK   3   FREE R VALUE                     : NULL                            
+REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
+REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
+REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
+REMARK   3                                                                      
+REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
+REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
+REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
+REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
+REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
+REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
+REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
+REMARK   3   BIN FREE R VALUE                    : NULL                         
+REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
+REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
+REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
+REMARK   3                                                                      
+REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
+REMARK   3   PROTEIN ATOMS            : 0                                       
+REMARK   3   NUCLEIC ACID ATOMS       : 486                                     
+REMARK   3   HETEROGEN ATOMS          : 0                                       
+REMARK   3   SOLVENT ATOMS            : 80                                      
+REMARK   3                                                                      
+REMARK   3  B VALUES.                                                           
+REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
+REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
+REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
+REMARK   3    B11 (A**2) : NULL                                                 
+REMARK   3    B22 (A**2) : NULL                                                 
+REMARK   3    B33 (A**2) : NULL                                                 
+REMARK   3    B12 (A**2) : NULL                                                 
+REMARK   3    B13 (A**2) : NULL                                                 
+REMARK   3    B23 (A**2) : NULL                                                 
+REMARK   3                                                                      
+REMARK   3  ESTIMATED COORDINATE ERROR.                                         
+REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
+REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
+REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
+REMARK   3                                                                      
+REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
+REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
+REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
+REMARK   3                                                                      
+REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
+REMARK   3   BOND LENGTHS                 (A) : NULL                            
+REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
+REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
+REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
+REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
+REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
+REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
+REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
+REMARK   3                                                                      
+REMARK   3  NCS MODEL : NULL                                                    
+REMARK   3                                                                      
+REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
+REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
+REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
+REMARK   3                                                                      
+REMARK   3  PARAMETER FILE  1  : NULL                                           
+REMARK   3  TOPOLOGY FILE  1   : NULL                                           
+REMARK   3                                                                      
+REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
+REMARK   4                                                                      
+REMARK   4 1BNA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
+REMARK 100                                                                      
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
+REMARK 200                                                                      
+REMARK 200 EXPERIMENTAL DETAILS                                                 
+REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
+REMARK 200  DATE OF DATA COLLECTION        : NULL                               
+REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
+REMARK 200  PH                             : NULL                               
+REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
+REMARK 200                                                                      
+REMARK 200  SYNCHROTRON              (Y/N) : N                                  
+REMARK 200  RADIATION SOURCE               : NULL                               
+REMARK 200  BEAMLINE                       : NULL                               
+REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
+REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               
+REMARK 200  WAVELENGTH OR RANGE        (A) : NULL                               
+REMARK 200  MONOCHROMATOR                  : NULL                               
+REMARK 200  OPTICS                         : NULL                               
+REMARK 200                                                                      
+REMARK 200  DETECTOR TYPE                  : DIFFRACTOMETER                     
+REMARK 200  DETECTOR MANUFACTURER          : NULL                               
+REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
+REMARK 200  DATA SCALING SOFTWARE          : NULL                               
+REMARK 200                                                                      
+REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 5534                               
+REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
+REMARK 200  RESOLUTION RANGE LOW       (A) : 8.000                              
+REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
+REMARK 200                                                                      
+REMARK 200 OVERALL.                                                             
+REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
+REMARK 200  DATA REDUNDANCY                : NULL                               
+REMARK 200  R MERGE                    (I) : NULL                               
+REMARK 200  R SYM                      (I) : NULL                               
+REMARK 200   FOR THE DATA SET  : NULL                               
+REMARK 200                                                                      
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
+REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
+REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
+REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
+REMARK 200  R SYM FOR SHELL            (I) : NULL                               
+REMARK 200   FOR SHELL         : NULL                               
+REMARK 200                                                                      
+REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
+REMARK 200 SOFTWARE USED: NULL                                                  
+REMARK 200 STARTING MODEL: NULL                                                 
+REMARK 200                                                                      
+REMARK 200 REMARK: NULL                                                         
+REMARK 280                                                                      
+REMARK 280 CRYSTAL                                                              
+REMARK 280 SOLVENT CONTENT, VS   (%): NULL                                      
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL                     
+REMARK 280                                                                      
+REMARK 280 CRYSTALLIZATION CONDITIONS: VAPOR DIFFUSION, TEMPERATURE 290.00K     
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
+REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
+REMARK 290                                                                      
+REMARK 290      SYMOP   SYMMETRY                                                
+REMARK 290     NNNMMM   OPERATOR                                                
+REMARK 290       1555   X,Y,Z                                                   
+REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
+REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
+REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
+REMARK 290                                                                      
+REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
+REMARK 290           MMM -> TRANSLATION VECTOR                                  
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
+REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
+REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
+REMARK 290 RELATED MOLECULES.                                                   
+REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       12.43500            
+REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       33.10000            
+REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       20.19500            
+REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       33.10000            
+REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       12.43500            
+REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       20.19500            
+REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
+REMARK 290                                                                      
+REMARK 290 REMARK: NULL                                                         
+REMARK 300                                                                      
+REMARK 300 BIOMOLECULE: 1                                                       
+REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
+REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
+REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
+REMARK 300 BURIED SURFACE AREA.                                                 
+REMARK 350                                                                      
+REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
+REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
+REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
+REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
+REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 1                                                       
+REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
+REMARK 500                                                                      
+REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
+REMARK 500                                                                      
+REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
+REMARK 500   O    HOH A    62     O    HOH A    77              1.61            
+REMARK 500   OP2  DA  A     6     O    HOH A    65              1.89            
+REMARK 500   OP2  DG  A    10     O    HOH A    70              2.02            
+REMARK 500   O    HOH A    54     O    HOH A    86              2.07            
+REMARK 500   O    HOH A    77     O    HOH B    63              2.09            
+REMARK 500   O    HOH A    31     O    HOH A    99              2.12            
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
+REMARK 500                                                                      
+REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
+REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
+REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
+REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
+REMARK 500     DC A   1   C5     DC A   1   C6      0.051                       
+REMARK 500     DG A   2   C5     DG A   2   N7     -0.040                       
+REMARK 500     DG A   2   N7     DG A   2   C8      0.036                       
+REMARK 500     DC A   3   C5     DC A   3   C6      0.052                       
+REMARK 500     DG A   4   C5     DG A   4   N7     -0.039                       
+REMARK 500     DG A   4   N7     DG A   4   C8      0.036                       
+REMARK 500     DA A   5   C5     DA A   5   N7     -0.039                       
+REMARK 500     DA A   6   C5     DA A   6   N7     -0.038                       
+REMARK 500     DT A   7   C5     DT A   7   C6      0.056                       
+REMARK 500     DT A   8   C5     DT A   8   C6      0.056                       
+REMARK 500     DC A   9   C5     DC A   9   C6      0.053                       
+REMARK 500     DG A  10   C5     DG A  10   N7     -0.039                       
+REMARK 500     DG A  10   N7     DG A  10   C8      0.036                       
+REMARK 500     DC A  11   C5     DC A  11   C6      0.051                       
+REMARK 500     DG A  12   C5     DG A  12   N7     -0.039                       
+REMARK 500     DC B  13   C5     DC B  13   C6      0.052                       
+REMARK 500     DG B  14   C5     DG B  14   N7     -0.042                       
+REMARK 500     DC B  15   C5     DC B  15   C6      0.049                       
+REMARK 500     DG B  16   C5     DG B  16   N7     -0.040                       
+REMARK 500     DG B  16   N7     DG B  16   C8      0.039                       
+REMARK 500     DA B  17   C5     DA B  17   N7     -0.039                       
+REMARK 500     DA B  18   C5     DA B  18   N7     -0.039                       
+REMARK 500     DT B  19   C5     DT B  19   C6      0.056                       
+REMARK 500     DT B  20   C5     DT B  20   C6      0.051                       
+REMARK 500     DC B  21   C5     DC B  21   C6      0.052                       
+REMARK 500     DG B  22   C5     DG B  22   N7     -0.036                       
+REMARK 500     DG B  22   N7     DG B  22   C8      0.037                       
+REMARK 500     DC B  23   C5     DC B  23   C6      0.051                       
+REMARK 500     DG B  24   C5     DG B  24   N7     -0.039                       
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
+REMARK 500                                                                      
+REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
+REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
+REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
+REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
+REMARK 500     DC A   1   C4' -  C3' -  C2' ANGL. DEV. =  -4.8 DEGREES          
+REMARK 500     DC A   1   C3' -  C2' -  C1' ANGL. DEV. =  -6.0 DEGREES          
+REMARK 500     DC A   1   O4' -  C1' -  C2' ANGL. DEV. =  -5.4 DEGREES          
+REMARK 500     DG A   2   O5' -  C5' -  C4' ANGL. DEV. =  -6.8 DEGREES          
+REMARK 500     DG A   2   O4' -  C1' -  N9  ANGL. DEV. =  -5.0 DEGREES          
+REMARK 500     DC A   3   O4' -  C1' -  N1  ANGL. DEV. =  -5.4 DEGREES          
+REMARK 500     DG A   4   C3' -  C2' -  C1' ANGL. DEV. =  -5.2 DEGREES          
+REMARK 500     DA A   5   O4' -  C1' -  C2' ANGL. DEV. =  -4.9 DEGREES          
+REMARK 500     DA A   5   O4' -  C1' -  N9  ANGL. DEV. =  -4.4 DEGREES          
+REMARK 500     DA A   6   O4' -  C1' -  C2' ANGL. DEV. =  -6.1 DEGREES          
+REMARK 500     DT A   7   O5' -  C5' -  C4' ANGL. DEV. =  -6.1 DEGREES          
+REMARK 500     DT A   7   N1  -  C2  -  N3  ANGL. DEV. =   3.7 DEGREES          
+REMARK 500     DT A   7   C2  -  N3  -  C4  ANGL. DEV. =  -4.4 DEGREES          
+REMARK 500     DT A   7   C5  -  C6  -  N1  ANGL. DEV. =  -3.7 DEGREES          
+REMARK 500     DT A   8   O4' -  C1' -  C2' ANGL. DEV. =  -5.4 DEGREES          
+REMARK 500     DT A   8   N1  -  C2  -  N3  ANGL. DEV. =   4.1 DEGREES          
+REMARK 500     DT A   8   C2  -  N3  -  C4  ANGL. DEV. =  -4.9 DEGREES          
+REMARK 500     DT A   8   C5  -  C6  -  N1  ANGL. DEV. =  -4.1 DEGREES          
+REMARK 500     DG A  10   C3' -  C2' -  C1' ANGL. DEV. =  -7.1 DEGREES          
+REMARK 500     DG A  12   O4' -  C1' -  C2' ANGL. DEV. =  -5.9 DEGREES          
+REMARK 500     DC B  13   O4' -  C1' -  N1  ANGL. DEV. =  -4.6 DEGREES          
+REMARK 500     DG B  14   O5' -  C5' -  C4' ANGL. DEV. =  -5.8 DEGREES          
+REMARK 500     DG B  14   O4' -  C1' -  C2' ANGL. DEV. =  -5.2 DEGREES          
+REMARK 500     DG B  14   O4' -  C1' -  N9  ANGL. DEV. =  -5.3 DEGREES          
+REMARK 500     DG B  16   O5' -  C5' -  C4' ANGL. DEV. =  -5.0 DEGREES          
+REMARK 500     DA B  18   O4' -  C1' -  N9  ANGL. DEV. =  -4.4 DEGREES          
+REMARK 500     DT B  19   N1  -  C2  -  N3  ANGL. DEV. =   3.9 DEGREES          
+REMARK 500     DT B  19   C2  -  N3  -  C4  ANGL. DEV. =  -4.9 DEGREES          
+REMARK 500     DT B  19   C5  -  C6  -  N1  ANGL. DEV. =  -4.7 DEGREES          
+REMARK 500     DT B  20   O4' -  C1' -  C2' ANGL. DEV. =  -6.1 DEGREES          
+REMARK 500     DT B  20   O4' -  C1' -  N1  ANGL. DEV. =  -5.2 DEGREES          
+REMARK 500     DT B  20   N1  -  C2  -  N3  ANGL. DEV. =   3.6 DEGREES          
+REMARK 500     DT B  20   C2  -  N3  -  C4  ANGL. DEV. =  -4.4 DEGREES          
+REMARK 500     DT B  20   C5  -  C6  -  N1  ANGL. DEV. =  -4.0 DEGREES          
+REMARK 500     DT B  20   C6  -  C5  -  C7  ANGL. DEV. =  -3.6 DEGREES          
+REMARK 500     DC B  21   O4' -  C1' -  N1  ANGL. DEV. =  -7.1 DEGREES          
+REMARK 500     DG B  22   C3' -  C2' -  C1' ANGL. DEV. =  -6.8 DEGREES          
+REMARK 500     DG B  22   O4' -  C1' -  N9  ANGL. DEV. =   1.9 DEGREES          
+REMARK 500     DG B  24   O5' -  C5' -  C4' ANGL. DEV. =  -5.5 DEGREES          
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 525                                                                      
+REMARK 525 SOLVENT                                                              
+REMARK 525                                                                      
+REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
+REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
+REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
+REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
+REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
+REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
+REMARK 525 NUMBER; I=INSERTION CODE):                                           
+REMARK 525                                                                      
+REMARK 525  M RES CSSEQI                                                        
+REMARK 525    HOH A  89        DISTANCE =  6.29 ANGSTROMS                       
+REMARK 525    HOH B  94        DISTANCE =  5.58 ANGSTROMS                       
+DBREF  1BNA A    1    12  PDB    1BNA     1BNA             1     12             
+DBREF  1BNA B   13    24  PDB    1BNA     1BNA            13     24             
+SEQRES   1 A   12   DC  DG  DC  DG  DA  DA  DT  DT  DC  DG  DC  DG              
+SEQRES   1 B   12   DC  DG  DC  DG  DA  DA  DT  DT  DC  DG  DC  DG              
+FORMUL   3  HOH   *80(H2 O)                                                     
+CRYST1   24.870   40.390   66.200  90.00  90.00  90.00 P 21 21 21    8          
+ORIGX1      1.000000  0.000000  0.000000        0.00000                         
+ORIGX2      0.000000  1.000000  0.000000        0.00000                         
+ORIGX3      0.000000  0.000000  1.000000        0.00000                         
+SCALE1      0.040209  0.000000  0.000000        0.00000                         
+SCALE2      0.000000  0.024759  0.000000        0.00000                         
+SCALE3      0.000000  0.000000  0.015106        0.00000                         
+ATOM      1  O5'  DC A   1      18.935  34.195  25.617  1.00 64.35           O  
+ATOM      2  C5'  DC A   1      19.130  33.921  24.219  1.00 44.69           C  
+ATOM      3  C4'  DC A   1      19.961  32.668  24.100  1.00 31.28           C  
+ATOM      4  O4'  DC A   1      19.360  31.583  24.852  1.00 37.45           O  
+ATOM      5  C3'  DC A   1      20.172  32.122  22.694  1.00 46.72           C  
+ATOM      6  O3'  DC A   1      21.350  31.325  22.681  1.00 48.89           O  
+ATOM      7  C2'  DC A   1      18.948  31.223  22.647  1.00 30.88           C  
+ATOM      8  C1'  DC A   1      19.231  30.482  23.944  1.00 36.58           C  
+ATOM      9  N1   DC A   1      18.070  29.661  24.380  1.00 40.51           N  
+ATOM     10  C2   DC A   1      18.224  28.454  25.015  1.00 16.62           C  
+ATOM     11  O2   DC A   1      19.360  28.014  25.214  1.00 27.75           O  
+ATOM     12  N3   DC A   1      17.143  27.761  25.377  1.00 20.55           N  
+ATOM     13  C4   DC A   1      15.917  28.226  25.120  1.00 34.72           C  
+ATOM     14  N4   DC A   1      14.828  27.477  25.444  1.00 40.31           N  
+ATOM     15  C5   DC A   1      15.719  29.442  24.471  1.00 30.78           C  
+ATOM     16  C6   DC A   1      16.843  30.171  24.101  1.00 25.90           C  
+ATOM     17  P    DG A   2      22.409  31.286  21.483  1.00 58.85           P  
+ATOM     18  OP1  DG A   2      23.536  32.157  21.851  1.00 57.82           O  
+ATOM     19  OP2  DG A   2      21.822  31.459  20.139  1.00 78.33           O  
+ATOM     20  O5'  DG A   2      22.840  29.751  21.498  1.00 40.36           O  
+ATOM     21  C5'  DG A   2      23.543  29.175  22.594  1.00 47.19           C  
+ATOM     22  C4'  DG A   2      23.494  27.709  22.279  1.00 47.81           C  
+ATOM     23  O4'  DG A   2      22.193  27.252  22.674  1.00 38.76           O  
+ATOM     24  C3'  DG A   2      23.693  27.325  20.807  1.00 28.58           C  
+ATOM     25  O3'  DG A   2      24.723  26.320  20.653  1.00 40.44           O  
+ATOM     26  C2'  DG A   2      22.273  26.885  20.416  1.00 21.14           C  
+ATOM     27  C1'  DG A   2      21.721  26.304  21.716  1.00 33.95           C  
+ATOM     28  N9   DG A   2      20.237  26.470  21.780  1.00 34.00           N  
+ATOM     29  C8   DG A   2      19.526  27.584  21.429  1.00 36.47           C  
+ATOM     30  N7   DG A   2      18.207  27.455  21.636  1.00 32.37           N  
+ATOM     31  C5   DG A   2      18.083  26.212  22.142  1.00 15.06           C  
+ATOM     32  C6   DG A   2      16.904  25.525  22.545  1.00 11.88           C  
+ATOM     33  O6   DG A   2      15.739  25.916  22.518  1.00 21.30           O  
+ATOM     34  N1   DG A   2      17.197  24.279  23.037  1.00 15.44           N  
+ATOM     35  C2   DG A   2      18.434  23.717  23.155  1.00  9.63           C  
+ATOM     36  N2   DG A   2      18.508  22.456  23.668  1.00 16.69           N  
+ATOM     37  N3   DG A   2      19.537  24.360  22.770  1.00 30.98           N  
+ATOM     38  C4   DG A   2      19.290  25.594  22.274  1.00 18.56           C  
+ATOM     39  P    DC A   3      25.064  25.621  19.252  1.00 44.67           P  
+ATOM     40  OP1  DC A   3      26.506  25.316  19.220  1.00 53.89           O  
+ATOM     41  OP2  DC A   3      24.559  26.412  18.115  1.00 57.79           O  
+ATOM     42  O5'  DC A   3      24.260  24.246  19.327  1.00 35.42           O  
+ATOM     43  C5'  DC A   3      24.584  23.285  20.335  1.00 45.75           C  
+ATOM     44  C4'  DC A   3      23.523  22.233  20.245  1.00 43.02           C  
+ATOM     45  O4'  DC A   3      22.256  22.844  20.453  1.00 36.85           O  
+ATOM     46  C3'  DC A   3      23.424  21.557  18.903  1.00 40.14           C  
+ATOM     47  O3'  DC A   3      24.121  20.309  18.928  1.00 49.62           O  
+ATOM     48  C2'  DC A   3      21.930  21.406  18.661  1.00 53.79           C  
+ATOM     49  C1'  DC A   3      21.278  21.966  19.909  1.00 22.18           C  
+ATOM     50  N1   DC A   3      20.196  22.889  19.521  1.00 25.44           N  
+ATOM     51  C2   DC A   3      18.909  22.584  19.816  1.00 19.81           C  
+ATOM     52  O2   DC A   3      18.685  21.512  20.382  1.00 29.92           O  
+ATOM     53  N3   DC A   3      17.935  23.447  19.502  1.00 21.59           N  
+ATOM     54  C4   DC A   3      18.217  24.603  18.897  1.00 14.01           C  
+ATOM     55  N4   DC A   3      17.221  25.499  18.629  1.00 26.88           N  
+ATOM     56  C5   DC A   3      19.526  24.945  18.571  1.00 27.59           C  
+ATOM     57  C6   DC A   3      20.537  24.048  18.899  1.00 27.05           C  
+ATOM     58  P    DG A   4      24.249  19.412  17.617  1.00 44.54           P  
+ATOM     59  OP1  DG A   4      25.420  18.535  17.765  1.00 61.90           O  
+ATOM     60  OP2  DG A   4      24.208  20.296  16.440  1.00 37.36           O  
+ATOM     61  O5'  DG A   4      22.931  18.537  17.670  1.00 32.01           O  
+ATOM     62  C5'  DG A   4      22.714  17.625  18.753  1.00 37.89           C  
+ATOM     63  C4'  DG A   4      21.393  16.960  18.505  1.00 53.00           C  
+ATOM     64  O4'  DG A   4      20.353  17.952  18.496  1.00 38.79           O  
+ATOM     65  C3'  DG A   4      21.264  16.229  17.176  1.00 56.72           C  
+ATOM     66  O3'  DG A   4      20.284  15.214  17.238  1.00 64.12           O  
+ATOM     67  C2'  DG A   4      20.793  17.368  16.288  1.00 40.81           C  
+ATOM     68  C1'  DG A   4      19.716  17.901  17.218  1.00 30.52           C  
+ATOM     69  N9   DG A   4      19.305  19.281  16.869  1.00 28.53           N  
+ATOM     70  C8   DG A   4      20.017  20.263  16.232  1.00 27.82           C  
+ATOM     71  N7   DG A   4      19.313  21.394  16.077  1.00 28.01           N  
+ATOM     72  C5   DG A   4      18.121  21.100  16.635  1.00 23.22           C  
+ATOM     73  C6   DG A   4      16.952  21.904  16.749  1.00 29.21           C  
+ATOM     74  O6   DG A   4      16.769  23.057  16.368  1.00 38.58           O  
+ATOM     75  N1   DG A   4      15.933  21.214  17.352  1.00 27.94           N  
+ATOM     76  C2   DG A   4      15.972  19.930  17.816  1.00 23.44           C  
+ATOM     77  N2   DG A   4      14.831  19.416  18.353  1.00 42.64           N  
+ATOM     78  N3   DG A   4      17.068  19.179  17.717  1.00 21.56           N  
+ATOM     79  C4   DG A   4      18.084  19.825  17.121  1.00 23.44           C  
+ATOM     80  P    DA A   5      20.356  13.969  16.245  1.00 57.01           P  
+ATOM     81  OP1  DA A   5      21.116  12.891  16.892  1.00 58.59           O  
+ATOM     82  OP2  DA A   5      20.837  14.423  14.910  1.00 51.96           O  
+ATOM     83  O5'  DA A   5      18.810  13.581  16.161  1.00 47.12           O  
+ATOM     84  C5'  DA A   5      18.015  13.569  17.362  1.00 47.67           C  
+ATOM     85  C4'  DA A   5      16.672  14.088  16.957  1.00 64.79           C  
+ATOM     86  O4'  DA A   5      16.842  15.447  16.561  1.00 47.60           O  
+ATOM     87  C3'  DA A   5      16.019  13.393  15.764  1.00 51.50           C  
+ATOM     88  O3'  DA A   5      14.762  12.796  16.120  1.00 52.18           O  
+ATOM     89  C2'  DA A   5      15.952  14.498  14.696  1.00 45.00           C  
+ATOM     90  C1'  DA A   5      15.851  15.732  15.569  1.00 26.88           C  
+ATOM     91  N9   DA A   5      16.391  16.916  14.867  1.00 16.69           N  
+ATOM     92  C8   DA A   5      17.658  17.103  14.382  1.00 28.14           C  
+ATOM     93  N7   DA A   5      17.863  18.346  13.913  1.00 34.85           N  
+ATOM     94  C5   DA A   5      16.673  18.953  14.098  1.00 22.49           C  
+ATOM     95  C6   DA A   5      16.230  20.279  13.819  1.00 18.12           C  
+ATOM     96  N6   DA A   5      17.045  21.222  13.268  1.00 29.30           N  
+ATOM     97  N1   DA A   5      14.966  20.578  14.118  1.00 27.61           N  
+ATOM     98  C2   DA A   5      14.178  19.652  14.669  1.00 18.53           C  
+ATOM     99  N3   DA A   5      14.463  18.392  14.984  1.00 29.16           N  
+ATOM    100  C4   DA A   5      15.750  18.110  14.661  1.00 15.08           C  
+ATOM    101  P    DA A   6      13.866  12.006  15.063  1.00 43.68           P  
+ATOM    102  OP1  DA A   6      13.028  11.039  15.800  1.00 42.55           O  
+ATOM    103  OP2  DA A   6      14.715  11.499  13.968  1.00 54.20           O  
+ATOM    104  O5'  DA A   6      12.879  13.111  14.480  1.00 28.20           O  
+ATOM    105  C5'  DA A   6      11.802  13.597  15.290  1.00 42.29           C  
+ATOM    106  C4'  DA A   6      11.111  14.603  14.435  1.00 33.23           C  
+ATOM    107  O4'  DA A   6      12.152  15.460  13.962  1.00 41.48           O  
+ATOM    108  C3'  DA A   6      10.417  14.070  13.187  1.00 18.16           C  
+ATOM    109  O3'  DA A   6       9.007  14.369  13.181  1.00 30.42           O  
+ATOM    110  C2'  DA A   6      11.240  14.692  12.061  1.00 52.97           C  
+ATOM    111  C1'  DA A   6      11.699  15.974  12.719  1.00 38.93           C  
+ATOM    112  N9   DA A   6      12.918  16.526  12.078  1.00 19.06           N  
+ATOM    113  C8   DA A   6      14.115  15.899  11.868  1.00 17.83           C  
+ATOM    114  N7   DA A   6      15.049  16.714  11.356  1.00 29.55           N  
+ATOM    115  C5   DA A   6      14.416  17.901  11.246  1.00 19.88           C  
+ATOM    116  C6   DA A   6      14.873  19.187  10.815  1.00 17.26           C  
+ATOM    117  N6   DA A   6      16.161  19.418  10.427  1.00 19.85           N  
+ATOM    118  N1   DA A   6      13.999  20.191  10.852  1.00 17.93           N  
+ATOM    119  C2   DA A   6      12.753  19.962  11.272  1.00 23.00           C  
+ATOM    120  N3   DA A   6      12.210  18.824  11.698  1.00 21.37           N  
+ATOM    121  C4   DA A   6      13.116  17.823  11.657  1.00 15.93           C  
+ATOM    122  P    DT A   7       8.081  14.050  11.915  1.00 40.72           P  
+ATOM    123  OP1  DT A   7       6.668  13.960  12.342  1.00 46.75           O  
+ATOM    124  OP2  DT A   7       8.600  12.894  11.137  1.00 42.53           O  
+ATOM    125  O5'  DT A   7       8.239  15.387  11.076  1.00 35.21           O  
+ATOM    126  C5'  DT A   7       7.907  16.635  11.686  1.00 34.88           C  
+ATOM    127  C4'  DT A   7       8.162  17.628  10.598  1.00 31.45           C  
+ATOM    128  O4'  DT A   7       9.543  17.580  10.279  1.00 46.82           O  
+ATOM    129  C3'  DT A   7       7.461  17.284   9.296  1.00 23.76           C  
+ATOM    130  O3'  DT A   7       6.251  18.034   9.162  1.00 44.27           O  
+ATOM    131  C2'  DT A   7       8.532  17.527   8.223  1.00 26.30           C  
+ATOM    132  C1'  DT A   7       9.644  18.209   9.019  1.00 28.96           C  
+ATOM    133  N1   DT A   7      11.021  17.903   8.565  1.00 20.47           N  
+ATOM    134  C2   DT A   7      11.822  18.923   8.176  1.00 28.01           C  
+ATOM    135  O2   DT A   7      11.383  20.077   8.143  1.00 40.01           O  
+ATOM    136  N3   DT A   7      13.119  18.641   7.852  1.00 27.94           N  
+ATOM    137  C4   DT A   7      13.633  17.372   7.882  1.00 15.14           C  
+ATOM    138  O4   DT A   7      14.830  17.222   7.619  1.00 32.54           O  
+ATOM    139  C5   DT A   7      12.781  16.325   8.235  1.00 10.83           C  
+ATOM    140  C7   DT A   7      13.269  14.902   8.236  1.00 36.33           C  
+ATOM    141  C6   DT A   7      11.465  16.616   8.594  1.00 12.19           C  
+ATOM    142  P    DT A   8       5.384  17.990   7.824  1.00 49.10           P  
+ATOM    143  OP1  DT A   8       4.025  18.444   8.180  1.00 41.11           O  
+ATOM    144  OP2  DT A   8       5.458  16.668   7.160  1.00 39.21           O  
+ATOM    145  O5'  DT A   8       6.086  19.118   6.927  1.00 48.80           O  
+ATOM    146  C5'  DT A   8       6.146  20.478   7.418  1.00 34.73           C  
+ATOM    147  C4'  DT A   8       6.995  21.229   6.438  1.00 28.73           C  
+ATOM    148  O4'  DT A   8       8.188  20.458   6.284  1.00 39.07           O  
+ATOM    149  C3'  DT A   8       6.418  21.332   5.029  1.00 37.88           C  
+ATOM    150  O3'  DT A   8       5.967  22.667   4.696  1.00 52.04           O  
+ATOM    151  C2'  DT A   8       7.513  20.718   4.139  1.00 32.80           C  
+ATOM    152  C1'  DT A   8       8.736  20.855   5.034  1.00 36.58           C  
+ATOM    153  N1   DT A   8       9.823  19.876   4.759  1.00 24.57           N  
+ATOM    154  C2   DT A   8      11.086  20.316   4.494  1.00 19.41           C  
+ATOM    155  O2   DT A   8      11.324  21.516   4.389  1.00 32.74           O  
+ATOM    156  N3   DT A   8      12.094  19.403   4.412  1.00 25.12           N  
+ATOM    157  C4   DT A   8      11.876  18.060   4.551  1.00 31.35           C  
+ATOM    158  O4   DT A   8      12.858  17.317   4.503  1.00 28.53           O  
+ATOM    159  C5   DT A   8      10.569  17.611   4.765  1.00 22.80           C  
+ATOM    160  C7   DT A   8      10.261  16.140   4.896  1.00 24.98           C  
+ATOM    161  C6   DT A   8       9.545  18.548   4.904  1.00 20.28           C  
+ATOM    162  P    DC A   9       5.531  23.071   3.209  1.00 48.97           P  
+ATOM    163  OP1  DC A   9       4.648  24.244   3.269  1.00 62.33           O  
+ATOM    164  OP2  DC A   9       5.010  21.905   2.470  1.00 51.53           O  
+ATOM    165  O5'  DC A   9       6.926  23.547   2.611  1.00 43.99           O  
+ATOM    166  C5'  DC A   9       7.636  24.627   3.249  1.00 50.86           C  
+ATOM    167  C4'  DC A   9       8.897  24.853   2.457  1.00 46.66           C  
+ATOM    168  O4'  DC A   9       9.638  23.627   2.448  1.00 42.69           O  
+ATOM    169  C3'  DC A   9       8.717  25.240   0.998  1.00 56.96           C  
+ATOM    170  O3'  DC A   9       9.470  26.414   0.667  1.00 63.54           O  
+ATOM    171  C2'  DC A   9       9.126  23.965   0.253  1.00 50.41           C  
+ATOM    172  C1'  DC A   9      10.241  23.483   1.157  1.00 41.08           C  
+ATOM    173  N1   DC A   9      10.524  22.022   1.015  1.00 37.23           N  
+ATOM    174  C2   DC A   9      11.814  21.603   0.840  1.00 40.54           C  
+ATOM    175  O2   DC A   9      12.691  22.447   0.670  1.00 43.89           O  
+ATOM    176  N3   DC A   9      12.106  20.297   0.873  1.00 32.57           N  
+ATOM    177  C4   DC A   9      11.141  19.395   1.046  1.00 24.65           C  
+ATOM    178  N4   DC A   9      11.461  18.075   1.089  1.00 27.84           N  
+ATOM    179  C5   DC A   9       9.803  19.775   1.177  1.00 17.61           C  
+ATOM    180  C6   DC A   9       9.499  21.133   1.167  1.00 30.63           C  
+ATOM    181  P    DG A  10       9.055  27.333  -0.581  1.00 65.48           P  
+ATOM    182  OP1  DG A  10       9.496  28.717  -0.258  1.00 59.09           O  
+ATOM    183  OP2  DG A  10       7.632  27.106  -0.947  1.00 45.71           O  
+ATOM    184  O5'  DG A  10       9.954  26.765  -1.771  1.00 70.30           O  
+ATOM    185  C5'  DG A  10      11.382  26.940  -1.720  1.00 71.73           C  
+ATOM    186  C4'  DG A  10      11.972  26.090  -2.802  1.00 58.69           C  
+ATOM    187  O4'  DG A  10      11.802  24.724  -2.404  1.00 41.03           O  
+ATOM    188  C3'  DG A  10      11.327  26.178  -4.188  1.00 45.61           C  
+ATOM    189  O3'  DG A  10      12.311  26.096  -5.214  1.00 52.70           O  
+ATOM    190  C2'  DG A  10      10.414  24.962  -4.186  1.00 36.02           C  
+ATOM    191  C1'  DG A  10      11.429  24.028  -3.587  1.00 50.90           C  
+ATOM    192  N9   DG A  10      10.890  22.713  -3.200  1.00 45.86           N  
+ATOM    193  C8   DG A  10       9.616  22.315  -2.910  1.00 44.49           C  
+ATOM    194  N7   DG A  10       9.541  21.009  -2.613  1.00 39.96           N  
+ATOM    195  C5   DG A  10      10.818  20.588  -2.718  1.00 38.99           C  
+ATOM    196  C6   DG A  10      11.376  19.292  -2.511  1.00 35.78           C  
+ATOM    197  O6   DG A  10      10.813  18.252  -2.179  1.00 34.90           O  
+ATOM    198  N1   DG A  10      12.729  19.299  -2.720  1.00 23.54           N  
+ATOM    199  C2   DG A  10      13.498  20.365  -3.082  1.00  8.73           C  
+ATOM    200  N2   DG A  10      14.834  20.169  -3.237  1.00 23.15           N  
+ATOM    201  N3   DG A  10      12.982  21.573  -3.267  1.00 24.68           N  
+ATOM    202  C4   DG A  10      11.656  21.601  -3.061  1.00 31.53           C  
+ATOM    203  P    DC A  11      12.763  27.421  -5.980  1.00 60.62           P  
+ATOM    204  OP1  DC A  11      12.796  28.572  -5.049  1.00 63.74           O  
+ATOM    205  OP2  DC A  11      11.886  27.542  -7.164  1.00 52.44           O  
+ATOM    206  O5'  DC A  11      14.272  27.086  -6.366  1.00 57.57           O  
+ATOM    207  C5'  DC A  11      15.275  27.108  -5.318  1.00 54.70           C  
+ATOM    208  C4'  DC A  11      16.222  25.946  -5.510  1.00 72.51           C  
+ATOM    209  O4'  DC A  11      15.443  24.754  -5.397  1.00 47.18           O  
+ATOM    210  C3'  DC A  11      16.942  25.827  -6.848  1.00 29.82           C  
+ATOM    211  O3'  DC A  11      18.340  25.511  -6.701  1.00 43.53           O  
+ATOM    212  C2'  DC A  11      16.118  24.767  -7.578  1.00 51.34           C  
+ATOM    213  C1'  DC A  11      15.856  23.836  -6.414  1.00 30.07           C  
+ATOM    214  N1   DC A  11      14.672  22.975  -6.637  1.00 23.25           N  
+ATOM    215  C2   DC A  11      14.802  21.628  -6.529  1.00 20.38           C  
+ATOM    216  O2   DC A  11      15.924  21.178  -6.314  1.00 38.77           O  
+ATOM    217  N3   DC A  11      13.723  20.842  -6.627  1.00 15.92           N  
+ATOM    218  C4   DC A  11      12.515  21.373  -6.836  1.00 15.82           C  
+ATOM    219  N4   DC A  11      11.410  20.574  -6.872  1.00 28.04           N  
+ATOM    220  C5   DC A  11      12.348  22.744  -6.978  1.00 26.17           C  
+ATOM    221  C6   DC A  11      13.470  23.558  -6.869  1.00 35.50           C  
+ATOM    222  P    DG A  12      19.331  25.774  -7.925  1.00 55.98           P  
+ATOM    223  OP1  DG A  12      20.704  25.976  -7.408  1.00 45.83           O  
+ATOM    224  OP2  DG A  12      18.763  26.851  -8.758  1.00 44.26           O  
+ATOM    225  O5'  DG A  12      19.302  24.412  -8.763  1.00 62.63           O  
+ATOM    226  C5'  DG A  12      20.109  23.284  -8.359  1.00 69.50           C  
+ATOM    227  C4'  DG A  12      19.748  22.167  -9.299  1.00 39.92           C  
+ATOM    228  O4'  DG A  12      18.350  21.969  -9.139  1.00 32.00           O  
+ATOM    229  C3'  DG A  12      19.921  22.404 -10.815  1.00 50.39           C  
+ATOM    230  O3'  DG A  12      20.985  21.635 -11.401  1.00 64.13           O  
+ATOM    231  C2'  DG A  12      18.535  22.062 -11.381  1.00 36.18           C  
+ATOM    232  C1'  DG A  12      17.965  21.200 -10.269  1.00 24.79           C  
+ATOM    233  N9   DG A  12      16.493  21.220 -10.265  1.00 28.44           N  
+ATOM    234  C8   DG A  12      15.663  22.289 -10.478  1.00 31.85           C  
+ATOM    235  N7   DG A  12      14.368  21.958 -10.390  1.00 38.26           N  
+ATOM    236  C5   DG A  12      14.388  20.640 -10.102  1.00 28.99           C  
+ATOM    237  C6   DG A  12      13.301  19.742  -9.856  1.00 42.63           C  
+ATOM    238  O6   DG A  12      12.091  19.967  -9.857  1.00 49.17           O  
+ATOM    239  N1   DG A  12      13.750  18.466  -9.625  1.00 40.15           N  
+ATOM    240  C2   DG A  12      15.042  18.043  -9.605  1.00 33.42           C  
+ATOM    241  N2   DG A  12      15.259  16.717  -9.406  1.00 40.53           N  
+ATOM    242  N3   DG A  12      16.061  18.885  -9.792  1.00 37.34           N  
+ATOM    243  C4   DG A  12      15.660  20.156 -10.027  1.00 31.14           C  
+TER     244       DG A  12                                                      
+ATOM    245  O5'  DC B  13       7.458  11.884  -9.070  1.00 66.23           O  
+ATOM    246  C5'  DC B  13       8.252  10.968  -9.854  1.00 71.49           C  
+ATOM    247  C4'  DC B  13       9.714  11.141  -9.512  1.00 56.82           C  
+ATOM    248  O4'  DC B  13      10.144  12.455  -9.908  1.00 57.92           O  
+ATOM    249  C3'  DC B  13      10.103  10.989  -8.055  1.00 34.34           C  
+ATOM    250  O3'  DC B  13      11.293  10.221  -7.904  1.00 42.11           O  
+ATOM    251  C2'  DC B  13      10.254  12.437  -7.607  1.00 29.08           C  
+ATOM    252  C1'  DC B  13      10.896  13.044  -8.837  1.00 38.40           C  
+ATOM    253  N1   DC B  13      10.575  14.487  -8.944  1.00 34.33           N  
+ATOM    254  C2   DC B  13      11.559  15.430  -9.006  1.00 22.98           C  
+ATOM    255  O2   DC B  13      12.725  15.066  -8.932  1.00 50.83           O  
+ATOM    256  N3   DC B  13      11.246  16.714  -9.193  1.00 37.14           N  
+ATOM    257  C4   DC B  13       9.980  17.088  -9.334  1.00 42.60           C  
+ATOM    258  N4   DC B  13       9.698  18.395  -9.589  1.00 54.91           N  
+ATOM    259  C5   DC B  13       8.939  16.162  -9.274  1.00 56.67           C  
+ATOM    260  C6   DC B  13       9.265  14.824  -9.080  1.00 49.21           C  
+ATOM    261  P    DG B  14      11.602   9.510  -6.502  1.00 60.42           P  
+ATOM    262  OP1  DG B  14      11.666   8.032  -6.664  1.00 57.44           O  
+ATOM    263  OP2  DG B  14      10.644  10.010  -5.494  1.00 46.07           O  
+ATOM    264  O5'  DG B  14      13.051  10.094  -6.177  1.00 50.94           O  
+ATOM    265  C5'  DG B  14      14.100  10.021  -7.156  1.00 34.84           C  
+ATOM    266  C4'  DG B  14      15.113  10.992  -6.657  1.00 48.06           C  
+ATOM    267  O4'  DG B  14      14.556  12.300  -6.755  1.00 37.01           O  
+ATOM    268  C3'  DG B  14      15.445  10.806  -5.189  1.00 50.58           C  
+ATOM    269  O3'  DG B  14      16.836  10.560  -5.013  1.00 51.98           O  
+ATOM    270  C2'  DG B  14      14.937  12.100  -4.529  1.00 40.32           C  
+ATOM    271  C1'  DG B  14      15.058  13.086  -5.671  1.00 46.69           C  
+ATOM    272  N9   DG B  14      14.036  14.140  -5.536  1.00 29.17           N  
+ATOM    273  C8   DG B  14      12.710  13.957  -5.259  1.00 23.48           C  
+ATOM    274  N7   DG B  14      12.016  15.103  -5.269  1.00 37.54           N  
+ATOM    275  C5   DG B  14      12.937  16.041  -5.558  1.00 26.27           C  
+ATOM    276  C6   DG B  14      12.761  17.451  -5.710  1.00 40.82           C  
+ATOM    277  O6   DG B  14      11.723  18.111  -5.630  1.00 44.39           O  
+ATOM    278  N1   DG B  14      13.952  18.079  -5.973  1.00 19.52           N  
+ATOM    279  C2   DG B  14      15.171  17.485  -6.107  1.00 18.48           C  
+ATOM    280  N2   DG B  14      16.244  18.292  -6.325  1.00 36.58           N  
+ATOM    281  N3   DG B  14      15.329  16.161  -5.986  1.00 46.96           N  
+ATOM    282  C4   DG B  14      14.179  15.499  -5.721  1.00 35.70           C  
+ATOM    283  P    DC B  15      17.478  10.380  -3.569  1.00 46.26           P  
+ATOM    284  OP1  DC B  15      18.665   9.516  -3.729  1.00 46.07           O  
+ATOM    285  OP2  DC B  15      16.427   9.940  -2.633  1.00 40.43           O  
+ATOM    286  O5'  DC B  15      17.957  11.865  -3.208  1.00 40.97           O  
+ATOM    287  C5'  DC B  15      18.963  12.531  -3.996  1.00 28.78           C  
+ATOM    288  C4'  DC B  15      18.936  13.958  -3.536  1.00 32.84           C  
+ATOM    289  O4'  DC B  15      17.592  14.409  -3.622  1.00 37.24           O  
+ATOM    290  C3'  DC B  15      19.253  14.139  -2.066  1.00 43.98           C  
+ATOM    291  O3'  DC B  15      20.659  14.219  -1.858  1.00 40.90           O  
+ATOM    292  C2'  DC B  15      18.520  15.417  -1.728  1.00 36.26           C  
+ATOM    293  C1'  DC B  15      17.545  15.602  -2.872  1.00 20.54           C  
+ATOM    294  N1   DC B  15      16.145  15.696  -2.428  1.00 23.10           N  
+ATOM    295  C2   DC B  15      15.507  16.886  -2.558  1.00 32.12           C  
+ATOM    296  O2   DC B  15      16.162  17.846  -2.957  1.00 30.04           O  
+ATOM    297  N3   DC B  15      14.209  16.983  -2.264  1.00 32.94           N  
+ATOM    298  C4   DC B  15      13.536  15.919  -1.825  1.00 16.43           C  
+ATOM    299  N4   DC B  15      12.205  16.017  -1.553  1.00 34.91           N  
+ATOM    300  C5   DC B  15      14.164  14.689  -1.652  1.00 22.75           C  
+ATOM    301  C6   DC B  15      15.509  14.584  -1.979  1.00 26.42           C  
+ATOM    302  P    DG B  16      21.304  14.529  -0.436  1.00 42.39           P  
+ATOM    303  OP1  DG B  16      22.696  14.087  -0.524  1.00 60.41           O  
+ATOM    304  OP2  DG B  16      20.488  13.954   0.650  1.00 51.09           O  
+ATOM    305  O5'  DG B  16      21.306  16.117  -0.363  1.00 45.08           O  
+ATOM    306  C5'  DG B  16      22.177  16.876  -1.212  1.00 33.20           C  
+ATOM    307  C4'  DG B  16      21.739  18.292  -1.021  1.00 24.95           C  
+ATOM    308  O4'  DG B  16      20.305  18.225  -1.048  1.00 32.83           O  
+ATOM    309  C3'  DG B  16      22.101  18.959   0.293  1.00 41.12           C  
+ATOM    310  O3'  DG B  16      22.592  20.293   0.097  1.00 53.45           O  
+ATOM    311  C2'  DG B  16      20.820  18.829   1.121  1.00 28.93           C  
+ATOM    312  C1'  DG B  16      19.765  18.985   0.046  1.00 37.44           C  
+ATOM    313  N9   DG B  16      18.513  18.299   0.468  1.00 17.75           N  
+ATOM    314  C8   DG B  16      18.363  17.062   1.039  1.00 17.96           C  
+ATOM    315  N7   DG B  16      17.080  16.744   1.281  1.00 24.14           N  
+ATOM    316  C5   DG B  16      16.400  17.832   0.868  1.00  9.96           C  
+ATOM    317  C6   DG B  16      14.996  18.090   0.882  1.00 18.10           C  
+ATOM    318  O6   DG B  16      14.082  17.378   1.280  1.00 31.13           O  
+ATOM    319  N1   DG B  16      14.712  19.349   0.418  1.00 17.72           N  
+ATOM    320  C2   DG B  16      15.606  20.268  -0.027  1.00 16.23           C  
+ATOM    321  N2   DG B  16      15.134  21.493  -0.382  1.00 33.42           N  
+ATOM    322  N3   DG B  16      16.912  20.017  -0.072  1.00 26.37           N  
+ATOM    323  C4   DG B  16      17.236  18.794   0.384  1.00 31.72           C  
+ATOM    324  P    DA B  17      22.904  21.238   1.339  1.00 46.87           P  
+ATOM    325  OP1  DA B  17      23.994  22.183   1.025  1.00 47.75           O  
+ATOM    326  OP2  DA B  17      23.104  20.390   2.538  1.00 46.81           O  
+ATOM    327  O5'  DA B  17      21.577  22.107   1.390  1.00 39.51           O  
+ATOM    328  C5'  DA B  17      21.216  22.833   0.200  1.00 30.37           C  
+ATOM    329  C4'  DA B  17      20.101  23.788   0.484  1.00 35.43           C  
+ATOM    330  O4'  DA B  17      18.913  23.054   0.816  1.00 43.05           O  
+ATOM    331  C3'  DA B  17      20.347  24.743   1.633  1.00 44.50           C  
+ATOM    332  O3'  DA B  17      19.732  26.010   1.411  1.00 78.59           O  
+ATOM    333  C2'  DA B  17      19.752  23.945   2.791  1.00 44.42           C  
+ATOM    334  C1'  DA B  17      18.497  23.393   2.145  1.00 42.55           C  
+ATOM    335  N9   DA B  17      18.079  22.095   2.758  1.00 34.56           N  
+ATOM    336  C8   DA B  17      18.847  21.020   3.133  1.00 20.07           C  
+ATOM    337  N7   DA B  17      18.114  19.984   3.584  1.00 27.60           N  
+ATOM    338  C5   DA B  17      16.842  20.424   3.488  1.00 18.80           C  
+ATOM    339  C6   DA B  17      15.577  19.817   3.786  1.00 32.58           C  
+ATOM    340  N6   DA B  17      15.448  18.537   4.242  1.00 29.54           N  
+ATOM    341  N1   DA B  17      14.482  20.557   3.593  1.00 35.01           N  
+ATOM    342  C2   DA B  17      14.597  21.801   3.118  1.00 36.47           C  
+ATOM    343  N3   DA B  17      15.700  22.472   2.783  1.00 38.96           N  
+ATOM    344  C4   DA B  17      16.791  21.706   3.002  1.00 28.24           C  
+ATOM    345  P    DA B  18      19.803  27.141   2.526  1.00 46.11           P  
+ATOM    346  OP1  DA B  18      19.796  28.478   1.888  1.00 49.20           O  
+ATOM    347  OP2  DA B  18      20.953  26.858   3.426  1.00 43.48           O  
+ATOM    348  O5'  DA B  18      18.396  26.939   3.241  1.00 40.83           O  
+ATOM    349  C5'  DA B  18      17.203  27.028   2.452  1.00 40.72           C  
+ATOM    350  C4'  DA B  18      16.035  26.958   3.388  1.00 66.52           C  
+ATOM    351  O4'  DA B  18      15.856  25.612   3.850  1.00 44.25           O  
+ATOM    352  C3'  DA B  18      16.101  27.861   4.615  1.00 63.34           C  
+ATOM    353  O3'  DA B  18      14.890  28.608   4.757  1.00 55.65           O  
+ATOM    354  C2'  DA B  18      16.368  26.844   5.724  1.00 34.49           C  
+ATOM    355  C1'  DA B  18      15.561  25.655   5.243  1.00 29.45           C  
+ATOM    356  N9   DA B  18      16.104  24.373   5.755  1.00 20.03           N  
+ATOM    357  C8   DA B  18      17.411  23.967   5.830  1.00 16.51           C  
+ATOM    358  N7   DA B  18      17.539  22.706   6.276  1.00 20.58           N  
+ATOM    359  C5   DA B  18      16.266  22.309   6.480  1.00 21.66           C  
+ATOM    360  C6   DA B  18      15.715  21.073   6.933  1.00 17.93           C  
+ATOM    361  N6   DA B  18      16.483  19.994   7.243  1.00 20.37           N  
+ATOM    362  N1   DA B  18      14.389  20.994   7.036  1.00 20.81           N  
+ATOM    363  C2   DA B  18      13.636  22.041   6.708  1.00 26.77           C  
+ATOM    364  N3   DA B  18      14.019  23.234   6.265  1.00 26.83           N  
+ATOM    365  C4   DA B  18      15.367  23.291   6.174  1.00 27.48           C  
+ATOM    366  P    DT B  19      14.604  29.545   6.020  1.00 48.40           P  
+ATOM    367  OP1  DT B  19      13.792  30.696   5.582  1.00 50.18           O  
+ATOM    368  OP2  DT B  19      15.852  29.836   6.749  1.00 44.42           O  
+ATOM    369  O5'  DT B  19      13.633  28.628   6.885  1.00 53.86           O  
+ATOM    370  C5'  DT B  19      12.398  28.171   6.303  1.00 55.04           C  
+ATOM    371  C4'  DT B  19      11.809  27.217   7.302  1.00 44.86           C  
+ATOM    372  O4'  DT B  19      12.767  26.184   7.534  1.00 48.52           O  
+ATOM    373  C3'  DT B  19      11.515  27.822   8.669  1.00 41.77           C  
+ATOM    374  O3'  DT B  19      10.103  27.952   8.891  1.00 57.02           O  
+ATOM    375  C2'  DT B  19      12.267  26.906   9.630  1.00 39.28           C  
+ATOM    376  C1'  DT B  19      12.426  25.645   8.799  1.00 27.68           C  
+ATOM    377  N1   DT B  19      13.609  24.850   9.205  1.00 21.67           N  
+ATOM    378  C2   DT B  19      13.442  23.575   9.656  1.00 31.71           C  
+ATOM    379  O2   DT B  19      12.311  23.101   9.802  1.00 36.00           O  
+ATOM    380  N3   DT B  19      14.551  22.825   9.913  1.00 24.66           N  
+ATOM    381  C4   DT B  19      15.815  23.321   9.777  1.00 40.64           C  
+ATOM    382  O4   DT B  19      16.755  22.570  10.029  1.00 31.47           O  
+ATOM    383  C5   DT B  19      15.972  24.647   9.362  1.00 31.79           C  
+ATOM    384  C7   DT B  19      17.345  25.239   9.234  1.00 30.05           C  
+ATOM    385  C6   DT B  19      14.844  25.405   9.048  1.00 14.35           C  
+ATOM    386  P    DT B  20       9.513  28.533  10.260  1.00 48.24           P  
+ATOM    387  OP1  DT B  20       8.145  29.007   9.998  1.00 41.28           O  
+ATOM    388  OP2  DT B  20      10.455  29.513  10.841  1.00 53.39           O  
+ATOM    389  O5'  DT B  20       9.395  27.223  11.153  1.00 36.57           O  
+ATOM    390  C5'  DT B  20       8.576  26.148  10.664  1.00 50.41           C  
+ATOM    391  C4'  DT B  20       8.655  25.060  11.678  1.00 32.08           C  
+ATOM    392  O4'  DT B  20      10.003  24.615  11.764  1.00 48.38           O  
+ATOM    393  C3'  DT B  20       8.272  25.471  13.087  1.00 29.99           C  
+ATOM    394  O3'  DT B  20       7.199  24.657  13.553  1.00 45.14           O  
+ATOM    395  C2'  DT B  20       9.586  25.307  13.860  1.00 32.42           C  
+ATOM    396  C1'  DT B  20      10.190  24.148  13.089  1.00 39.56           C  
+ATOM    397  N1   DT B  20      11.660  24.070  13.205  1.00 20.36           N  
+ATOM    398  C2   DT B  20      12.257  22.880  13.486  1.00 27.55           C  
+ATOM    399  O2   DT B  20      11.583  21.866  13.691  1.00 38.33           O  
+ATOM    400  N3   DT B  20      13.620  22.829  13.497  1.00 29.60           N  
+ATOM    401  C4   DT B  20      14.402  23.914  13.225  1.00 30.11           C  
+ATOM    402  O4   DT B  20      15.625  23.764  13.252  1.00 32.92           O  
+ATOM    403  C5   DT B  20      13.774  25.126  12.933  1.00 24.11           C  
+ATOM    404  C7   DT B  20      14.563  26.358  12.612  1.00 23.96           C  
+ATOM    405  C6   DT B  20      12.385  25.187  12.926  1.00 19.78           C  
+ATOM    406  P    DC B  21       6.594  24.823  15.016  1.00 54.73           P  
+ATOM    407  OP1  DC B  21       5.169  24.424  14.987  1.00 53.98           O  
+ATOM    408  OP2  DC B  21       6.870  26.189  15.511  1.00 65.53           O  
+ATOM    409  O5'  DC B  21       7.409  23.731  15.839  1.00 50.67           O  
+ATOM    410  C5'  DC B  21       7.331  22.352  15.433  1.00 60.86           C  
+ATOM    411  C4'  DC B  21       8.100  21.598  16.461  1.00 40.86           C  
+ATOM    412  O4'  DC B  21       9.478  21.902  16.263  1.00 36.88           O  
+ATOM    413  C3'  DC B  21       7.766  22.045  17.879  1.00 53.80           C  
+ATOM    414  O3'  DC B  21       7.036  21.041  18.611  1.00 79.04           O  
+ATOM    415  C2'  DC B  21       9.123  22.414  18.469  1.00 48.43           C  
+ATOM    416  C1'  DC B  21      10.107  21.743  17.523  1.00 36.51           C  
+ATOM    417  N1   DC B  21      11.328  22.556  17.331  1.00 24.72           N  
+ATOM    418  C2   DC B  21      12.534  21.939  17.329  1.00 30.96           C  
+ATOM    419  O2   DC B  21      12.560  20.731  17.579  1.00 34.53           O  
+ATOM    420  N3   DC B  21      13.639  22.639  17.035  1.00 31.69           N  
+ATOM    421  C4   DC B  21      13.560  23.938  16.739  1.00 21.53           C  
+ATOM    422  N4   DC B  21      14.685  24.628  16.404  1.00 23.72           N  
+ATOM    423  C5   DC B  21      12.338  24.609  16.736  1.00 30.74           C  
+ATOM    424  C6   DC B  21      11.193  23.878  17.035  1.00 27.58           C  
+ATOM    425  P    DG B  22       6.509  21.324  20.099  1.00 56.50           P  
+ATOM    426  OP1  DG B  22       5.387  20.397  20.396  1.00 50.81           O  
+ATOM    427  OP2  DG B  22       6.235  22.774  20.306  1.00 53.84           O  
+ATOM    428  O5'  DG B  22       7.767  20.924  20.993  1.00 66.30           O  
+ATOM    429  C5'  DG B  22       8.216  19.559  21.073  1.00 73.42           C  
+ATOM    430  C4'  DG B  22       9.422  19.557  21.977  1.00 42.96           C  
+ATOM    431  O4'  DG B  22      10.493  20.260  21.319  1.00 52.87           O  
+ATOM    432  C3'  DG B  22       9.267  20.267  23.325  1.00 38.51           C  
+ATOM    433  O3'  DG B  22      10.088  19.657  24.293  1.00 60.28           O  
+ATOM    434  C2'  DG B  22       9.751  21.670  22.990  1.00 22.00           C  
+ATOM    435  C1'  DG B  22      10.988  21.226  22.256  1.00 24.85           C  
+ATOM    436  N9   DG B  22      11.599  22.357  21.543  1.00 25.91           N  
+ATOM    437  C8   DG B  22      11.037  23.545  21.159  1.00 23.91           C  
+ATOM    438  N7   DG B  22      11.921  24.362  20.566  1.00 39.18           N  
+ATOM    439  C5   DG B  22      13.072  23.653  20.580  1.00 25.66           C  
+ATOM    440  C6   DG B  22      14.370  24.003  20.102  1.00 28.34           C  
+ATOM    441  O6   DG B  22      14.747  25.057  19.585  1.00 31.85           O  
+ATOM    442  N1   DG B  22      15.268  22.983  20.308  1.00 25.22           N  
+ATOM    443  C2   DG B  22      15.023  21.776  20.891  1.00 11.07           C  
+ATOM    444  N2   DG B  22      16.066  20.914  21.038  1.00 25.92           N  
+ATOM    445  N3   DG B  22      13.815  21.452  21.350  1.00 19.05           N  
+ATOM    446  C4   DG B  22      12.902  22.429  21.151  1.00 23.69           C  
+ATOM    447  P    DC B  23       9.477  18.627  25.340  1.00 55.93           P  
+ATOM    448  OP1  DC B  23       8.767  17.534  24.627  1.00 45.14           O  
+ATOM    449  OP2  DC B  23       8.670  19.409  26.312  1.00 41.61           O  
+ATOM    450  O5'  DC B  23      10.807  18.067  26.034  1.00 59.70           O  
+ATOM    451  C5'  DC B  23      11.688  17.170  25.310  1.00 63.13           C  
+ATOM    452  C4'  DC B  23      13.115  17.573  25.593  1.00 27.86           C  
+ATOM    453  O4'  DC B  23      13.284  18.804  24.893  1.00 50.51           O  
+ATOM    454  C3'  DC B  23      13.441  17.879  27.059  1.00 46.45           C  
+ATOM    455  O3'  DC B  23      14.341  16.938  27.677  1.00 57.21           O  
+ATOM    456  C2'  DC B  23      13.928  19.322  27.025  1.00 68.01           C  
+ATOM    457  C1'  DC B  23      14.312  19.508  25.568  1.00 32.05           C  
+ATOM    458  N1   DC B  23      14.144  20.932  25.170  1.00 23.28           N  
+ATOM    459  C2   DC B  23      15.199  21.595  24.630  1.00 20.62           C  
+ATOM    460  O2   DC B  23      16.257  20.984  24.504  1.00 29.62           O  
+ATOM    461  N3   DC B  23      15.067  22.877  24.257  1.00 39.00           N  
+ATOM    462  C4   DC B  23      13.898  23.510  24.404  1.00 30.44           C  
+ATOM    463  N4   DC B  23      13.771  24.813  24.018  1.00 34.66           N  
+ATOM    464  C5   DC B  23      12.795  22.866  24.967  1.00 27.74           C  
+ATOM    465  C6   DC B  23      12.935  21.540  25.359  1.00 24.58           C  
+ATOM    466  P    DG B  24      14.658  17.064  29.247  1.00 53.70           P  
+ATOM    467  OP1  DG B  24      14.863  15.717  29.825  1.00 61.79           O  
+ATOM    468  OP2  DG B  24      13.633  17.912  29.920  1.00 36.06           O  
+ATOM    469  O5'  DG B  24      16.033  17.880  29.284  1.00 34.06           O  
+ATOM    470  C5'  DG B  24      17.243  17.320  28.742  1.00 46.57           C  
+ATOM    471  C4'  DG B  24      18.208  18.464  28.758  1.00 50.89           C  
+ATOM    472  O4'  DG B  24      17.716  19.428  27.829  1.00 32.02           O  
+ATOM    473  C3'  DG B  24      18.230  19.236  30.058  1.00 30.38           C  
+ATOM    474  O3'  DG B  24      18.978  18.583  31.084  1.00 61.06           O  
+ATOM    475  C2'  DG B  24      18.885  20.519  29.578  1.00 53.33           C  
+ATOM    476  C1'  DG B  24      18.276  20.693  28.188  1.00 35.03           C  
+ATOM    477  N9   DG B  24      17.164  21.659  28.139  1.00 30.25           N  
+ATOM    478  C8   DG B  24      15.874  21.536  28.580  1.00 30.86           C  
+ATOM    479  N7   DG B  24      15.129  22.614  28.308  1.00 44.08           N  
+ATOM    480  C5   DG B  24      15.990  23.436  27.673  1.00 16.87           C  
+ATOM    481  C6   DG B  24      15.765  24.729  27.117  1.00 19.36           C  
+ATOM    482  O6   DG B  24      14.719  25.373  27.067  1.00 33.30           O  
+ATOM    483  N1   DG B  24      16.926  25.257  26.604  1.00 15.78           N  
+ATOM    484  C2   DG B  24      18.157  24.666  26.579  1.00 11.92           C  
+ATOM    485  N2   DG B  24      19.208  25.386  26.096  1.00 29.76           N  
+ATOM    486  N3   DG B  24      18.350  23.438  27.053  1.00 21.95           N  
+ATOM    487  C4   DG B  24      17.231  22.893  27.570  1.00 13.89           C  
+TER     488       DG B  24                                                      
+HETATM  489  O   HOH A  25      19.736  30.706  18.656  1.00 51.86           O  
+HETATM  490  O   HOH A  31      10.879  26.039  -8.906  1.00 47.07           O  
+HETATM  491  O   HOH A  32      18.320  24.816  14.948  1.00 47.72           O  
+HETATM  492  O   HOH A  36       9.821  13.442   8.572  1.00 45.76           O  
+HETATM  493  O   HOH A  38       8.915  15.602  -3.388  1.00 50.97           O  
+HETATM  494  O   HOH A  39      17.505  26.340 -10.581  1.00 51.90           O  
+HETATM  495  O   HOH A  40      28.496  23.515  18.349  1.00 45.37           O  
+HETATM  496  O   HOH A  41      11.346  24.175   4.920  1.00 45.03           O  
+HETATM  497  O   HOH A  50       9.098  16.119   1.277  1.00 51.80           O  
+HETATM  498  O   HOH A  54      16.488  29.195  19.861  1.00 54.92           O  
+HETATM  499  O   HOH A  55      22.078  25.894  15.396  1.00 62.20           O  
+HETATM  500  O   HOH A  58       7.133  14.448   4.647  1.00 57.15           O  
+HETATM  501  O   HOH A  62      14.095  28.151  21.614  1.00 53.85           O  
+HETATM  502  O   HOH A  64      27.164  31.710  20.331  1.00 56.84           O  
+HETATM  503  O   HOH A  65      15.295  11.873  12.209  1.00 57.34           O  
+HETATM  504  O   HOH A  66      18.180  16.604   9.966  1.00 61.52           O  
+HETATM  505  O   HOH A  67       6.216  17.035   1.672  1.00 62.91           O  
+HETATM  506  O   HOH A  70       7.055  25.519  -2.053  1.00 55.96           O  
+HETATM  507  O   HOH A  74      12.454  11.354   9.415  1.00 68.40           O  
+HETATM  508  O   HOH A  76      11.492  29.103  20.090  1.00 67.46           O  
+HETATM  509  O   HOH A  77      14.220  29.189  20.392  1.00 48.22           O  
+HETATM  510  O   HOH A  78       6.138  19.149  13.844  1.00 62.26           O  
+HETATM  511  O   HOH A  79      17.315   9.638  13.392  1.00 65.70           O  
+HETATM  512  O   HOH A  80      18.951  25.757  12.989  1.00 66.47           O  
+HETATM  513  O   HOH A  81      20.460  18.861  12.664  1.00 63.00           O  
+HETATM  514  O   HOH A  82       3.529  19.338  12.599  1.00 65.32           O  
+HETATM  515  O   HOH A  84      16.223  12.351   9.406  1.00 63.59           O  
+HETATM  516  O   HOH A  85      12.989  29.901  -9.282  1.00 64.97           O  
+HETATM  517  O   HOH A  86      17.510  30.569  18.702  1.00 61.79           O  
+HETATM  518  O   HOH A  87      25.377  12.891  19.011  1.00 73.80           O  
+HETATM  519  O   HOH A  88      13.610  15.742  18.593  1.00 69.48           O  
+HETATM  520  O   HOH A  89      18.012  32.598  15.262  1.00 67.52           O  
+HETATM  521  O   HOH A  92       8.723  13.216   6.359  1.00 70.66           O  
+HETATM  522  O   HOH A  97      18.779  13.814  11.704  1.00 71.14           O  
+HETATM  523  O   HOH A  99      12.227  25.192 -10.299  1.00 70.46           O  
+HETATM  524  O   HOH A 100      12.292  30.291  27.102  1.00 73.04           O  
+HETATM  525  O   HOH A 102      20.170  23.000  12.999  1.00 73.63           O  
+HETATM  526  O   HOH B  26      14.354  27.683  16.369  1.00 40.92           O  
+HETATM  527  O   HOH B  27       9.864  22.509   9.123  1.00 39.67           O  
+HETATM  528  O   HOH B  28      19.526  19.144   7.481  1.00 51.15           O  
+HETATM  529  O   HOH B  29      25.754  12.744  -1.835  1.00 51.80           O  
+HETATM  530  O   HOH B  30       7.478  20.604  -9.000  1.00 44.82           O  
+HETATM  531  O   HOH B  33       9.012  24.586   7.009  1.00 43.42           O  
+HETATM  532  O   HOH B  34      10.152  19.917  13.381  1.00 48.04           O  
+HETATM  533  O   HOH B  35       7.764  21.397  11.075  1.00 41.41           O  
+HETATM  534  O   HOH B  37      13.239  14.428   2.049  1.00 55.54           O  
+HETATM  535  O   HOH B  42      12.601  23.000  29.167  1.00 51.36           O  
+HETATM  536  O   HOH B  43      10.440  25.542  24.443  1.00 56.79           O  
+HETATM  537  O   HOH B  44      16.979  28.689  16.284  1.00 50.41           O  
+HETATM  538  O   HOH B  45       4.794  22.966  13.368  1.00 45.95           O  
+HETATM  539  O   HOH B  46       4.208  25.591  10.828  1.00 51.06           O  
+HETATM  540  O   HOH B  47       6.362  24.374   9.188  1.00 51.85           O  
+HETATM  541  O   HOH B  48       7.688  28.411   7.883  1.00 49.33           O  
+HETATM  542  O   HOH B  49      18.379  17.074   4.809  1.00 50.72           O  
+HETATM  543  O   HOH B  51      26.464  23.826   1.396  1.00 53.21           O  
+HETATM  544  O   HOH B  52      11.014  11.318  -2.909  1.00 51.36           O  
+HETATM  545  O   HOH B  53       9.476  27.782  26.498  1.00 60.04           O  
+HETATM  546  O   HOH B  56       5.522  27.411   9.017  1.00 62.36           O  
+HETATM  547  O   HOH B  57      18.456  28.409   8.821  1.00 59.63           O  
+HETATM  548  O   HOH B  59      22.610  15.544   3.846  1.00 57.52           O  
+HETATM  549  O   HOH B  60      24.407  13.162   2.229  1.00 52.30           O  
+HETATM  550  O   HOH B  61       7.988  11.556  -2.976  1.00 59.14           O  
+HETATM  551  O   HOH B  63      14.213  27.722  18.905  1.00 57.29           O  
+HETATM  552  O   HOH B  68      19.101  11.433   1.080  1.00 59.79           O  
+HETATM  553  O   HOH B  69      12.607  10.967   0.261  1.00 60.87           O  
+HETATM  554  O   HOH B  71      15.062  26.024  -0.766  1.00 56.35           O  
+HETATM  555  O   HOH B  72      16.380   6.413  -4.784  1.00 59.07           O  
+HETATM  556  O   HOH B  73      14.059   5.751  -6.198  1.00 56.68           O  
+HETATM  557  O   HOH B  75       9.613  17.039  29.793  1.00 63.48           O  
+HETATM  558  O   HOH B  83      25.276  15.890  -1.301  1.00 64.53           O  
+HETATM  559  O   HOH B  90       2.622  23.030  10.332  1.00 68.01           O  
+HETATM  560  O   HOH B  91      19.701  22.518   9.511  1.00 70.25           O  
+HETATM  561  O   HOH B  93      19.727  29.488   6.155  1.00 69.43           O  
+HETATM  562  O   HOH B  94      17.241  11.563   4.511  1.00 72.18           O  
+HETATM  563  O   HOH B  95      26.545  19.404  -1.091  1.00 70.14           O  
+HETATM  564  O   HOH B  96       9.697  18.315  14.885  1.00 69.10           O  
+HETATM  565  O   HOH B  98      14.292  25.159   2.287  1.00 68.44           O  
+HETATM  566  O   HOH B 101       9.396  27.092  16.993  1.00 72.98           O  
+HETATM  567  O   HOH B 103      19.987  21.691   6.802  1.00 72.66           O  
+HETATM  568  O   HOH B 104      18.692  31.584   4.596  1.00 72.98           O  
+MASTER      355    0    0    0    0    0    0    6  566    2    0    2          
+END                                                                             
diff --git a/moldesign-examples/data/3AID.pdb b/moldesign-examples/data/3AID.pdb
new file mode 100644
index 0000000..821fd19
--- /dev/null
+++ b/moldesign-examples/data/3AID.pdb
@@ -0,0 +1,2354 @@
+HEADER    ASPARTYL PROTEASE                       15-MAY-97   3AID              
+TITLE     A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE                          
+TITLE    2 CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND CHEMICAL                  
+TITLE    3 SYNTHESIS OF AN AMINIMIDE PEPTIDE ISOSTERE                           
+COMPND    MOL_ID: 1;                                                            
+COMPND   2 MOLECULE: HUMAN IMMUNODEFICIENCY VIRUS PROTEASE;                     
+COMPND   3 CHAIN: A, B;                                                         
+COMPND   4 SYNONYM: HIV PROTEASE, HIV PR;                                       
+COMPND   5 EC: 3.4.23.16;                                                       
+COMPND   6 ENGINEERED: YES;                                                     
+COMPND   7 MUTATION: YES                                                        
+SOURCE    MOL_ID: 1;                                                            
+SOURCE   2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1;                 
+SOURCE   3 ORGANISM_TAXID: 11676;                                               
+SOURCE   4 VARIANT: SF1 ISOLATE;                                                
+SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
+SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
+KEYWDS    ASPARTYL PROTEASE, PROTEASE, HIV, PEPTIDE ISOSTERE                    
+KEYWDS   2 INHIBITOR, DRUG DESIGN                                               
+EXPDTA    X-RAY DIFFRACTION                                                     
+AUTHOR    E.E.RUTENBER,R.M.STROUD                                               
+REVDAT   3   24-FEB-09 3AID    1       VERSN                                    
+REVDAT   2   01-APR-03 3AID    1       JRNL                                     
+REVDAT   1   17-SEP-97 3AID    0                                                
+JRNL        AUTH   E.E.RUTENBER,F.MCPHEE,A.P.KAPLAN,S.L.GALLION,                
+JRNL        AUTH 2 J.C.HOGAN JR.,C.S.CRAIK,R.M.STROUD                           
+JRNL        TITL   A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE                 
+JRNL        TITL 2 CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND                   
+JRNL        TITL 3 CHEMICAL SYNTHESIS OF AN AMINIMIDE PEPTIDE                   
+JRNL        TITL 4 ISOSTERE.                                                    
+JRNL        REF    BIOORG.MED.CHEM.              V.   4  1545 1996              
+JRNL        REFN                   ISSN 0968-0896                               
+JRNL        PMID   8894111                                                      
+JRNL        DOI    10.1016/0968-0896(96)00147-2                                 
+REMARK   1                                                                      
+REMARK   2                                                                      
+REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
+REMARK   3                                                                      
+REMARK   3 REFINEMENT.                                                          
+REMARK   3   PROGRAM     : X-PLOR 2.0                                           
+REMARK   3   AUTHORS     : BRUNGER                                              
+REMARK   3                                                                      
+REMARK   3  DATA USED IN REFINEMENT.                                            
+REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
+REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 7.00                           
+REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
+REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
+REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
+REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 88.0                           
+REMARK   3   NUMBER OF REFLECTIONS             : 6864                           
+REMARK   3                                                                      
+REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
+REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
+REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
+REMARK   3   R VALUE            (WORKING SET) : 0.180                           
+REMARK   3   FREE R VALUE                     : NULL                            
+REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
+REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
+REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
+REMARK   3                                                                      
+REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
+REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
+REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
+REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
+REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
+REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
+REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
+REMARK   3   BIN FREE R VALUE                    : NULL                         
+REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
+REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
+REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
+REMARK   3                                                                      
+REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
+REMARK   3   PROTEIN ATOMS            : 1846                                    
+REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
+REMARK   3   HETEROGEN ATOMS          : 42                                      
+REMARK   3   SOLVENT ATOMS            : 24                                      
+REMARK   3                                                                      
+REMARK   3  B VALUES.                                                           
+REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
+REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
+REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
+REMARK   3    B11 (A**2) : NULL                                                 
+REMARK   3    B22 (A**2) : NULL                                                 
+REMARK   3    B33 (A**2) : NULL                                                 
+REMARK   3    B12 (A**2) : NULL                                                 
+REMARK   3    B13 (A**2) : NULL                                                 
+REMARK   3    B23 (A**2) : NULL                                                 
+REMARK   3                                                                      
+REMARK   3  ESTIMATED COORDINATE ERROR.                                         
+REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
+REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
+REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
+REMARK   3                                                                      
+REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
+REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
+REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
+REMARK   3                                                                      
+REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
+REMARK   3   BOND LENGTHS                 (A) : 0.021                           
+REMARK   3   BOND ANGLES            (DEGREES) : 3.50                            
+REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 30.10                           
+REMARK   3   IMPROPER ANGLES        (DEGREES) : 16.40                           
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
+REMARK   3                                                                      
+REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
+REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
+REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
+REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
+REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
+REMARK   3                                                                      
+REMARK   3  NCS MODEL : NULL                                                    
+REMARK   3                                                                      
+REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
+REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
+REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
+REMARK   3                                                                      
+REMARK   3  PARAMETER FILE  1  : PARAM19X.PRO                                   
+REMARK   3  PARAMETER FILE  2  : NULL                                           
+REMARK   3  PARAMETER FILE  3  : NULL                                           
+REMARK   3  TOPOLOGY FILE  1   : TOPH19X.PRO                                    
+REMARK   3  TOPOLOGY FILE  2   : NULL                                           
+REMARK   3  TOPOLOGY FILE  3   : NULL                                           
+REMARK   3                                                                      
+REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
+REMARK   4                                                                      
+REMARK   4 3AID COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
+REMARK 100                                                                      
+REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
+REMARK 200                                                                      
+REMARK 200 EXPERIMENTAL DETAILS                                                 
+REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
+REMARK 200  DATE OF DATA COLLECTION        : JAN-95                             
+REMARK 200  TEMPERATURE           (KELVIN) : 287                                
+REMARK 200  PH                             : 5.4                                
+REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
+REMARK 200                                                                      
+REMARK 200  SYNCHROTRON              (Y/N) : N                                  
+REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
+REMARK 200  BEAMLINE                       : NULL                               
+REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RUH3R                       
+REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
+REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
+REMARK 200  MONOCHROMATOR                  : GRAPHITE(002)                      
+REMARK 200  OPTICS                         : NULL                               
+REMARK 200                                                                      
+REMARK 200  DETECTOR TYPE                  : AREA DETECTOR                      
+REMARK 200  DETECTOR MANUFACTURER          : SIEMENS                            
+REMARK 200  INTENSITY-INTEGRATION SOFTWARE : SIEMENS                            
+REMARK 200  DATA SCALING SOFTWARE          : SIEMENS                            
+REMARK 200                                                                      
+REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 14215                              
+REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
+REMARK 200  RESOLUTION RANGE LOW       (A) : 100.000                            
+REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
+REMARK 200                                                                      
+REMARK 200 OVERALL.                                                             
+REMARK 200  COMPLETENESS FOR RANGE     (%) : 87.0                               
+REMARK 200  DATA REDUNDANCY                : 2.200                              
+REMARK 200  R MERGE                    (I) : 0.08100                            
+REMARK 200  R SYM                      (I) : 0.08100                            
+REMARK 200   FOR THE DATA SET  : NULL                               
+REMARK 200                                                                      
+REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
+REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
+REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
+REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
+REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
+REMARK 200  R SYM FOR SHELL            (I) : NULL                               
+REMARK 200   FOR SHELL         : NULL                               
+REMARK 200                                                                      
+REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
+REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
+REMARK 200 SOFTWARE USED: X-PLOR 2.0                                            
+REMARK 200 STARTING MODEL: PDB ENTRY 3HVP                                       
+REMARK 200                                                                      
+REMARK 200 REMARK: NULL                                                         
+REMARK 280                                                                      
+REMARK 280 CRYSTAL                                                              
+REMARK 280 SOLVENT CONTENT, VS   (%): 48.04                                     
+REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.37                     
+REMARK 280                                                                      
+REMARK 280 CRYSTALLIZATION CONDITIONS: PH 5.4                                   
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
+REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
+REMARK 290                                                                      
+REMARK 290      SYMOP   SYMMETRY                                                
+REMARK 290     NNNMMM   OPERATOR                                                
+REMARK 290       1555   X,Y,Z                                                   
+REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
+REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
+REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
+REMARK 290                                                                      
+REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
+REMARK 290           MMM -> TRANSLATION VECTOR                                  
+REMARK 290                                                                      
+REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
+REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
+REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
+REMARK 290 RELATED MOLECULES.                                                   
+REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       26.55000            
+REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
+REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       31.60000            
+REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
+REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       30.50000            
+REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       31.60000            
+REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.55000            
+REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       30.50000            
+REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
+REMARK 290                                                                      
+REMARK 290 REMARK: NULL                                                         
+REMARK 300                                                                      
+REMARK 300 BIOMOLECULE: 1                                                       
+REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
+REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
+REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
+REMARK 300 BURIED SURFACE AREA.                                                 
+REMARK 350                                                                      
+REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
+REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
+REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
+REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
+REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
+REMARK 350                                                                      
+REMARK 350 BIOMOLECULE: 1                                                       
+REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
+REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
+REMARK 350 SOFTWARE USED: PISA                                                  
+REMARK 350 TOTAL BURIED SURFACE AREA: 4910 ANGSTROM**2                          
+REMARK 350 SURFACE AREA OF THE COMPLEX: 9760 ANGSTROM**2                        
+REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -18.0 KCAL/MOL                        
+REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
+REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
+REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
+REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
+REMARK 480                                                                      
+REMARK 480 ZERO OCCUPANCY ATOM                                                  
+REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
+REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
+REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
+REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
+REMARK 480   M RES C SSEQI ATOMS                                                
+REMARK 480     PHE A   99   O     OXT                                           
+REMARK 480     PHE B   99   O     OXT                                           
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
+REMARK 500                                                                      
+REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
+REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
+REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
+REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
+REMARK 500    ARG A   8   NE  -  CZ  -  NH1 ANGL. DEV. =   3.6 DEGREES          
+REMARK 500    ARG A   8   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.8 DEGREES          
+REMARK 500    GLY B  17   C   -  N   -  CA  ANGL. DEV. = -13.0 DEGREES          
+REMARK 500    ARG B  87   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: TORSION ANGLES                                             
+REMARK 500                                                                      
+REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
+REMARK 500                                                                      
+REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
+REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI        PSI       PHI                                   
+REMARK 500    GLU A  35      108.21    -41.76                                   
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
+REMARK 500                                                                      
+REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
+REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
+REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
+REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
+REMARK 500                                 MODEL     OMEGA                      
+REMARK 500 PRO B    1     GLN B    2                  131.86                    
+REMARK 500 ASN B   98     PHE B   99                 -122.45                    
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
+REMARK 500                                                                      
+REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
+REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
+REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
+REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
+REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
+REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
+REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
+REMARK 500                                                                      
+REMARK 500  M RES CSSEQI        RMS     TYPE                                    
+REMARK 500    ARG A  87         0.20    SIDE_CHAIN                              
+REMARK 500    ARG B  87         0.13    SIDE_CHAIN                              
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 500                                                                      
+REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
+REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
+REMARK 500                                                                      
+REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
+REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
+REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
+REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
+REMARK 500                                                                      
+REMARK 500 STANDARD TABLE:                                                      
+REMARK 500 FORMAT: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
+REMARK 500                                                                      
+REMARK 500   M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                
+REMARK 500     PRO A   1       144.2                     ALPHA-CARBON           
+REMARK 500     PRO B   1       137.7                     ALPHA-CARBON           
+REMARK 500     PHE B  99       141.9                     ALPHA-CARBON           
+REMARK 500                                                                      
+REMARK 500 REMARK: NULL                                                         
+REMARK 800                                                                      
+REMARK 800 SITE                                                                 
+REMARK 800 SITE_IDENTIFIER: AC1                                                 
+REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
+REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ARQ A 401                 
+DBREF  3AID A    1    99  UNP    P03369   POL_HV1A2       57    155             
+DBREF  3AID B    1    99  UNP    P03369   POL_HV1A2       57    155             
+SEQADV 3AID LYS A    7  UNP  P03369    GLN    63 ENGINEERED                     
+SEQADV 3AID LYS B    7  UNP  P03369    GLN    63 ENGINEERED                     
+SEQRES   1 A   99  PRO GLN ILE THR LEU TRP LYS ARG PRO LEU VAL THR ILE          
+SEQRES   2 A   99  ARG ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR          
+SEQRES   3 A   99  GLY ALA ASP ASP THR VAL LEU GLU GLU MET ASN LEU PRO          
+SEQRES   4 A   99  GLY LYS TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY          
+SEQRES   5 A   99  PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE PRO VAL GLU          
+SEQRES   6 A   99  ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY          
+SEQRES   7 A   99  PRO THR PRO VAL ASN ILE ILE GLY ARG ASN LEU LEU THR          
+SEQRES   8 A   99  GLN ILE GLY CYS THR LEU ASN PHE                              
+SEQRES   1 B   99  PRO GLN ILE THR LEU TRP LYS ARG PRO LEU VAL THR ILE          
+SEQRES   2 B   99  ARG ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR          
+SEQRES   3 B   99  GLY ALA ASP ASP THR VAL LEU GLU GLU MET ASN LEU PRO          
+SEQRES   4 B   99  GLY LYS TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY          
+SEQRES   5 B   99  PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE PRO VAL GLU          
+SEQRES   6 B   99  ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY          
+SEQRES   7 B   99  PRO THR PRO VAL ASN ILE ILE GLY ARG ASN LEU LEU THR          
+SEQRES   8 B   99  GLN ILE GLY CYS THR LEU ASN PHE                              
+HET    ARQ  A 401      42                                                       
+HETNAM     ARQ BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-               
+HETNAM   2 ARQ  ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM                
+FORMUL   3  ARQ    C30 H38 N3 O4 1+                                             
+FORMUL   4  HOH   *8(H2 O)                                                      
+HELIX    1   1 ARG A   87  LEU A   90  1                                   4    
+HELIX    2   2 ARG B   87  LEU B   90  1                                   4    
+SHEET    1   A 4 GLN A  18  LEU A  23  0                                        
+SHEET    2   A 4 LEU A  10  ILE A  15 -1  N  ILE A  15   O  GLN A  18           
+SHEET    3   A 4 ILE A  62  ILE A  66 -1  N  GLU A  65   O  ARG A  14           
+SHEET    4   A 4 HIS A  69  GLY A  73 -1  N  GLY A  73   O  ILE A  62           
+SHEET    1   B 3 LYS A  43  GLY A  49  0                                        
+SHEET    2   B 3 GLY A  52  TYR A  59 -1  N  GLN A  58   O  LYS A  43           
+SHEET    3   B 3 VAL A  75  GLY A  78 -1  N  VAL A  77   O  ARG A  57           
+SHEET    1   C 2 THR A  96  ASN A  98  0                                        
+SHEET    2   C 2 THR B  96  ASN B  98 -1  N  ASN B  98   O  THR A  96           
+SHEET    1   D 2 LEU B  10  ILE B  15  0                                        
+SHEET    2   D 2 GLN B  18  LEU B  23 -1  N  ALA B  22   O  VAL B  11           
+SHEET    1   E 3 TRP B  42  GLY B  49  0                                        
+SHEET    2   E 3 GLY B  52  TYR B  59 -1  N  GLN B  58   O  LYS B  43           
+SHEET    3   E 3 VAL B  75  GLY B  78 -1  N  VAL B  77   O  ARG B  57           
+SHEET    1   F 2 ILE B  62  ILE B  66  0                                        
+SHEET    2   F 2 HIS B  69  GLY B  73 -1  N  GLY B  73   O  ILE B  62           
+SITE     1 AC1 10 ASP A  25  GLY A  27  ALA A  28  ILE A  50                    
+SITE     2 AC1 10 HOH A 402  LEU B  23  ASP B  25  GLY B  27                    
+SITE     3 AC1 10 GLY B  49  ILE B  50                                          
+CRYST1   53.100   61.000   63.200  90.00  90.00  90.00 P 21 21 21    8          
+ORIGX1      1.000000  0.000000  0.000000        0.00000                         
+ORIGX2      0.000000  1.000000  0.000000        0.00000                         
+ORIGX3      0.000000  0.000000  1.000000        0.00000                         
+SCALE1      0.018832  0.000000  0.000000        0.00000                         
+SCALE2      0.000000  0.016393  0.000000        0.00000                         
+SCALE3      0.000000  0.000000  0.015823        0.00000                         
+ATOM      1  N   PRO A   1      -2.555   9.253  34.411  1.00 30.60           N  
+ATOM      2  CA  PRO A   1      -1.620   8.250  33.848  1.00 28.31           C  
+ATOM      3  C   PRO A   1      -0.108   8.328  33.944  1.00 23.58           C  
+ATOM      4  O   PRO A   1       0.501   8.910  33.067  1.00 29.57           O  
+ATOM      5  CB  PRO A   1      -2.238   6.879  33.989  1.00 28.94           C  
+ATOM      6  CG  PRO A   1      -3.624   7.314  33.540  1.00 32.55           C  
+ATOM      7  CD  PRO A   1      -3.859   8.575  34.395  1.00 34.64           C  
+ATOM      8  H2  PRO A   1      -2.308   9.752  35.280  0.00  0.00           H  
+ATOM      9  H3  PRO A   1      -2.623  10.035  33.697  0.00  0.00           H  
+ATOM     10  N   GLN A   2       0.519   7.674  34.926  1.00 20.68           N  
+ATOM     11  CA  GLN A   2       1.942   7.366  34.601  1.00 22.20           C  
+ATOM     12  C   GLN A   2       2.286   5.899  34.319  1.00 22.20           C  
+ATOM     13  O   GLN A   2       2.239   5.053  35.212  1.00 24.91           O  
+ATOM     14  CB  GLN A   2       3.002   7.941  35.586  1.00 22.73           C  
+ATOM     15  CG  GLN A   2       4.462   7.592  35.145  1.00 23.29           C  
+ATOM     16  CD  GLN A   2       5.541   8.058  36.132  1.00 23.86           C  
+ATOM     17  OE1 GLN A   2       6.166   9.080  35.963  1.00 21.61           O  
+ATOM     18  NE2 GLN A   2       5.815   7.280  37.164  1.00 21.66           N  
+ATOM     19  H   GLN A   2       0.038   7.260  35.695  1.00 15.00           H  
+ATOM     20 HE21 GLN A   2       6.517   7.687  37.741  1.00 15.00           H  
+ATOM     21 HE22 GLN A   2       5.386   6.401  37.335  1.00 15.00           H  
+ATOM     22  N   ILE A   3       2.606   5.658  33.030  1.00 18.27           N  
+ATOM     23  CA  ILE A   3       2.930   4.304  32.526  1.00 14.22           C  
+ATOM     24  C   ILE A   3       4.436   4.069  32.273  1.00 15.16           C  
+ATOM     25  O   ILE A   3       5.020   4.591  31.332  1.00 20.12           O  
+ATOM     26  CB  ILE A   3       2.076   3.977  31.276  1.00  8.81           C  
+ATOM     27  CG1 ILE A   3       0.614   4.286  31.565  1.00  6.38           C  
+ATOM     28  CG2 ILE A   3       2.170   2.509  30.873  1.00  3.08           C  
+ATOM     29  CD1 ILE A   3      -0.351   3.719  30.518  1.00 10.97           C  
+ATOM     30  H   ILE A   3       2.634   6.454  32.436  1.00 15.00           H  
+ATOM     31  N   THR A   4       5.050   3.270  33.166  1.00 10.39           N  
+ATOM     32  CA  THR A   4       6.416   2.743  32.935  1.00 10.00           C  
+ATOM     33  C   THR A   4       6.599   1.452  32.068  1.00 11.66           C  
+ATOM     34  O   THR A   4       5.793   0.527  32.112  1.00 15.69           O  
+ATOM     35  CB  THR A   4       7.056   2.437  34.248  1.00  4.39           C  
+ATOM     36  OG1 THR A   4       6.473   1.231  34.804  1.00  5.25           O  
+ATOM     37  CG2 THR A   4       6.920   3.635  35.165  1.00  2.00           C  
+ATOM     38  H   THR A   4       4.492   2.965  33.935  1.00 15.00           H  
+ATOM     39  HG1 THR A   4       5.929   0.815  34.136  1.00 15.00           H  
+ATOM     40  N   LEU A   5       7.715   1.398  31.321  1.00  8.84           N  
+ATOM     41  CA  LEU A   5       7.870   0.420  30.235  1.00  7.65           C  
+ATOM     42  C   LEU A   5       8.606  -0.903  30.466  1.00  8.47           C  
+ATOM     43  O   LEU A   5       9.134  -1.511  29.545  1.00  9.06           O  
+ATOM     44  CB  LEU A   5       8.534   1.094  29.034  1.00  6.66           C  
+ATOM     45  CG  LEU A   5       7.818   2.230  28.311  1.00  9.11           C  
+ATOM     46  CD1 LEU A   5       6.305   2.030  28.315  1.00 10.52           C  
+ATOM     47  CD2 LEU A   5       8.236   3.611  28.775  1.00 10.50           C  
+ATOM     48  H   LEU A   5       8.405   2.109  31.468  1.00 15.00           H  
+ATOM     49  N   TRP A   6       8.646  -1.381  31.725  1.00 13.00           N  
+ATOM     50  CA  TRP A   6       9.213  -2.750  31.877  1.00 14.24           C  
+ATOM     51  C   TRP A   6       8.280  -3.867  31.412  1.00 14.81           C  
+ATOM     52  O   TRP A   6       8.651  -5.001  31.168  1.00 16.96           O  
+ATOM     53  CB  TRP A   6       9.687  -3.124  33.289  1.00 14.28           C  
+ATOM     54  CG  TRP A   6      10.074  -1.910  34.088  1.00 20.68           C  
+ATOM     55  CD1 TRP A   6       9.182  -1.145  34.863  1.00 27.93           C  
+ATOM     56  CD2 TRP A   6      11.333  -1.208  34.201  1.00 21.72           C  
+ATOM     57  NE1 TRP A   6       9.777  -0.041  35.406  1.00 26.52           N  
+ATOM     58  CE2 TRP A   6      11.101  -0.027  35.017  1.00 22.61           C  
+ATOM     59  CE3 TRP A   6      12.617  -1.473  33.714  1.00 16.16           C  
+ATOM     60  CZ2 TRP A   6      12.128   0.887  35.290  1.00 20.31           C  
+ATOM     61  CZ3 TRP A   6      13.644  -0.553  34.018  1.00 17.45           C  
+ATOM     62  CH2 TRP A   6      13.406   0.616  34.778  1.00 18.71           C  
+ATOM     63  H   TRP A   6       8.228  -0.834  32.447  1.00 15.00           H  
+ATOM     64  HE1 TRP A   6       9.317   0.632  35.960  1.00 15.00           H  
+ATOM     65  N   LYS A   7       7.017  -3.454  31.284  1.00 12.93           N  
+ATOM     66  CA  LYS A   7       5.990  -4.250  30.643  1.00  9.56           C  
+ATOM     67  C   LYS A   7       5.420  -3.525  29.460  1.00 11.55           C  
+ATOM     68  O   LYS A   7       5.478  -2.299  29.399  1.00 12.41           O  
+ATOM     69  CB  LYS A   7       4.841  -4.432  31.607  1.00 18.71           C  
+ATOM     70  CG  LYS A   7       5.137  -5.278  32.839  1.00 28.83           C  
+ATOM     71  CD  LYS A   7       3.948  -5.219  33.795  1.00 36.81           C  
+ATOM     72  CE  LYS A   7       4.209  -5.975  35.117  1.00 43.42           C  
+ATOM     73  NZ  LYS A   7       3.160  -5.652  36.107  1.00 42.34           N  
+ATOM     74  H   LYS A   7       6.799  -2.518  31.545  1.00 15.00           H  
+ATOM     75  HZ1 LYS A   7       2.887  -4.655  35.991  1.00 15.00           H  
+ATOM     76  HZ2 LYS A   7       2.331  -6.260  35.944  1.00 15.00           H  
+ATOM     77  HZ3 LYS A   7       3.527  -5.810  37.067  1.00 15.00           H  
+ATOM     78  N   ARG A   8       4.801  -4.305  28.535  1.00 12.42           N  
+ATOM     79  CA  ARG A   8       4.091  -3.587  27.449  1.00 10.97           C  
+ATOM     80  C   ARG A   8       3.003  -2.612  27.887  1.00 11.55           C  
+ATOM     81  O   ARG A   8       2.184  -2.938  28.746  1.00 13.27           O  
+ATOM     82  CB  ARG A   8       3.384  -4.517  26.488  1.00  9.39           C  
+ATOM     83  CG  ARG A   8       4.144  -5.748  26.107  1.00  6.80           C  
+ATOM     84  CD  ARG A   8       3.297  -6.581  25.184  1.00 12.73           C  
+ATOM     85  NE  ARG A   8       4.151  -7.669  24.790  1.00 28.15           N  
+ATOM     86  CZ  ARG A   8       4.343  -8.083  23.521  1.00 36.60           C  
+ATOM     87  NH1 ARG A   8       3.598  -7.690  22.490  1.00 33.53           N  
+ATOM     88  NH2 ARG A   8       5.334  -8.947  23.322  1.00 45.16           N  
+ATOM     89  H   ARG A   8       4.761  -5.287  28.694  1.00 15.00           H  
+ATOM     90  HE  ARG A   8       4.684  -8.129  25.500  1.00 15.00           H  
+ATOM     91 HH11 ARG A   8       2.832  -7.063  22.626  1.00 15.00           H  
+ATOM     92 HH12 ARG A   8       3.812  -8.029  21.574  1.00 15.00           H  
+ATOM     93 HH21 ARG A   8       5.883  -9.253  24.101  1.00 15.00           H  
+ATOM     94 HH22 ARG A   8       5.536  -9.289  22.407  1.00 15.00           H  
+ATOM     95  N   PRO A   9       2.957  -1.418  27.265  1.00 10.22           N  
+ATOM     96  CA  PRO A   9       1.838  -0.522  27.644  1.00  9.31           C  
+ATOM     97  C   PRO A   9       0.443  -0.973  27.113  1.00  9.47           C  
+ATOM     98  O   PRO A   9      -0.016  -0.531  26.071  1.00 12.70           O  
+ATOM     99  CB  PRO A   9       2.350   0.830  27.118  1.00  7.49           C  
+ATOM    100  CG  PRO A   9       3.309   0.489  25.949  1.00 10.39           C  
+ATOM    101  CD  PRO A   9       3.886  -0.881  26.272  1.00  7.83           C  
+ATOM    102  N   LEU A  10      -0.222  -1.893  27.855  1.00 10.28           N  
+ATOM    103  CA  LEU A  10      -1.555  -2.420  27.472  1.00  5.59           C  
+ATOM    104  C   LEU A  10      -2.725  -1.865  28.254  1.00  6.30           C  
+ATOM    105  O   LEU A  10      -2.737  -1.938  29.472  1.00  9.79           O  
+ATOM    106  CB  LEU A  10      -1.653  -3.892  27.745  1.00  2.00           C  
+ATOM    107  CG  LEU A  10      -1.056  -4.838  26.734  1.00  2.00           C  
+ATOM    108  CD1 LEU A  10      -1.127  -6.225  27.327  1.00  2.00           C  
+ATOM    109  CD2 LEU A  10      -1.725  -4.792  25.361  1.00  2.00           C  
+ATOM    110  H   LEU A  10       0.241  -2.213  28.683  1.00 15.00           H  
+ATOM    111  N   VAL A  11      -3.701  -1.304  27.534  1.00  8.40           N  
+ATOM    112  CA  VAL A  11      -4.916  -0.688  28.141  1.00 13.91           C  
+ATOM    113  C   VAL A  11      -6.236  -1.349  27.788  1.00 13.86           C  
+ATOM    114  O   VAL A  11      -6.351  -2.140  26.860  1.00 17.89           O  
+ATOM    115  CB  VAL A  11      -5.114   0.850  27.856  1.00 12.10           C  
+ATOM    116  CG1 VAL A  11      -4.279   1.777  28.747  1.00  7.44           C  
+ATOM    117  CG2 VAL A  11      -5.022   1.221  26.378  1.00 11.10           C  
+ATOM    118  H   VAL A  11      -3.481  -1.176  26.579  1.00 15.00           H  
+ATOM    119  N   THR A  12      -7.266  -0.967  28.535  1.00 10.31           N  
+ATOM    120  CA  THR A  12      -8.564  -1.409  28.023  1.00 10.43           C  
+ATOM    121  C   THR A  12      -9.308  -0.344  27.224  1.00 11.24           C  
+ATOM    122  O   THR A  12      -9.366   0.823  27.604  1.00 10.44           O  
+ATOM    123  CB  THR A  12      -9.457  -1.922  29.145  1.00 12.18           C  
+ATOM    124  OG1 THR A  12      -8.702  -2.710  30.069  1.00 17.40           O  
+ATOM    125  CG2 THR A  12     -10.631  -2.754  28.609  1.00 17.57           C  
+ATOM    126  H   THR A  12      -7.147  -0.445  29.378  1.00 15.00           H  
+ATOM    127  HG1 THR A  12      -8.439  -3.503  29.623  1.00 15.00           H  
+ATOM    128  N   ILE A  13      -9.871  -0.754  26.084  1.00  9.17           N  
+ATOM    129  CA  ILE A  13     -10.756   0.212  25.415  1.00 12.06           C  
+ATOM    130  C   ILE A  13     -12.234  -0.216  25.366  1.00 10.83           C  
+ATOM    131  O   ILE A  13     -12.538  -1.399  25.368  1.00  9.79           O  
+ATOM    132  CB  ILE A  13     -10.210   0.567  24.013  1.00 12.82           C  
+ATOM    133  CG1 ILE A  13     -10.268  -0.673  23.102  1.00 13.26           C  
+ATOM    134  CG2 ILE A  13      -8.775   1.089  24.152  1.00 10.61           C  
+ATOM    135  CD1 ILE A  13      -9.741  -0.448  21.680  1.00  8.04           C  
+ATOM    136  H   ILE A  13      -9.726  -1.672  25.742  1.00 15.00           H  
+ATOM    137  N   ARG A  14     -13.131   0.779  25.310  1.00 11.30           N  
+ATOM    138  CA  ARG A  14     -14.522   0.471  24.896  1.00 12.92           C  
+ATOM    139  C   ARG A  14     -15.041   1.080  23.583  1.00 10.44           C  
+ATOM    140  O   ARG A  14     -15.093   2.293  23.409  1.00  7.41           O  
+ATOM    141  CB  ARG A  14     -15.504   0.807  26.012  1.00 14.22           C  
+ATOM    142  CG  ARG A  14     -16.864   0.177  25.793  1.00 17.00           C  
+ATOM    143  CD  ARG A  14     -17.694   0.101  27.077  1.00 26.96           C  
+ATOM    144  NE  ARG A  14     -18.008   1.437  27.592  1.00 36.17           N  
+ATOM    145  CZ  ARG A  14     -19.298   1.876  27.717  1.00 37.70           C  
+ATOM    146  NH1 ARG A  14     -20.333   1.094  27.387  1.00 32.95           N  
+ATOM    147  NH2 ARG A  14     -19.525   3.107  28.183  1.00 36.64           N  
+ATOM    148  H   ARG A  14     -12.790   1.708  25.451  1.00 15.00           H  
+ATOM    149  HE  ARG A  14     -17.264   2.048  27.861  1.00 15.00           H  
+ATOM    150 HH11 ARG A  14     -20.172   0.168  27.046  1.00 15.00           H  
+ATOM    151 HH12 ARG A  14     -21.270   1.431  27.484  1.00 15.00           H  
+ATOM    152 HH21 ARG A  14     -18.757   3.696  28.432  1.00 15.00           H  
+ATOM    153 HH22 ARG A  14     -20.463   3.436  28.281  1.00 15.00           H  
+ATOM    154  N   ILE A  15     -15.430   0.176  22.675  1.00 12.87           N  
+ATOM    155  CA  ILE A  15     -15.898   0.493  21.290  1.00 15.53           C  
+ATOM    156  C   ILE A  15     -17.205  -0.298  20.877  1.00 18.97           C  
+ATOM    157  O   ILE A  15     -17.352  -1.513  21.048  1.00 18.58           O  
+ATOM    158  CB  ILE A  15     -14.683   0.289  20.287  1.00 11.75           C  
+ATOM    159  CG1 ILE A  15     -14.865   0.767  18.845  1.00 16.54           C  
+ATOM    160  CG2 ILE A  15     -14.203  -1.165  20.176  1.00  8.01           C  
+ATOM    161  CD1 ILE A  15     -13.597   0.580  17.968  1.00  8.82           C  
+ATOM    162  H   ILE A  15     -15.304  -0.768  22.981  1.00 15.00           H  
+ATOM    163  N   GLY A  16     -18.222   0.426  20.372  1.00 17.76           N  
+ATOM    164  CA  GLY A  16     -19.516  -0.259  20.088  1.00 19.38           C  
+ATOM    165  C   GLY A  16     -20.301  -1.000  21.233  1.00 24.46           C  
+ATOM    166  O   GLY A  16     -20.991  -1.996  21.018  1.00 24.31           O  
+ATOM    167  H   GLY A  16     -18.033   1.383  20.158  1.00 15.00           H  
+ATOM    168  N   GLY A  17     -20.087  -0.491  22.484  1.00 24.55           N  
+ATOM    169  CA  GLY A  17     -20.430  -1.299  23.661  1.00 24.34           C  
+ATOM    170  C   GLY A  17     -19.445  -2.433  24.070  1.00 27.45           C  
+ATOM    171  O   GLY A  17     -19.508  -2.983  25.156  1.00 29.91           O  
+ATOM    172  H   GLY A  17     -19.559   0.351  22.553  1.00 15.00           H  
+ATOM    173  N   GLN A  18     -18.495  -2.765  23.170  1.00 26.11           N  
+ATOM    174  CA  GLN A  18     -17.478  -3.803  23.456  1.00 20.99           C  
+ATOM    175  C   GLN A  18     -16.203  -3.371  24.218  1.00 15.25           C  
+ATOM    176  O   GLN A  18     -15.635  -2.312  23.997  1.00 11.39           O  
+ATOM    177  CB  GLN A  18     -17.005  -4.489  22.166  1.00 23.80           C  
+ATOM    178  CG  GLN A  18     -18.029  -4.623  21.041  1.00 32.40           C  
+ATOM    179  CD  GLN A  18     -19.152  -5.530  21.478  1.00 38.02           C  
+ATOM    180  OE1 GLN A  18     -18.938  -6.689  21.796  1.00 37.03           O  
+ATOM    181  NE2 GLN A  18     -20.364  -4.962  21.485  1.00 39.34           N  
+ATOM    182  H   GLN A  18     -18.474  -2.254  22.318  1.00 15.00           H  
+ATOM    183 HE21 GLN A  18     -21.093  -5.567  21.790  1.00 15.00           H  
+ATOM    184 HE22 GLN A  18     -20.563  -4.026  21.197  1.00 15.00           H  
+ATOM    185  N   LEU A  19     -15.782  -4.293  25.086  1.00 11.19           N  
+ATOM    186  CA  LEU A  19     -14.556  -4.231  25.893  1.00 13.09           C  
+ATOM    187  C   LEU A  19     -13.336  -5.013  25.346  1.00 15.36           C  
+ATOM    188  O   LEU A  19     -13.250  -6.240  25.418  1.00 17.95           O  
+ATOM    189  CB  LEU A  19     -14.906  -4.687  27.338  1.00 11.59           C  
+ATOM    190  CG  LEU A  19     -14.624  -3.661  28.457  1.00 12.93           C  
+ATOM    191  CD1 LEU A  19     -14.946  -2.235  28.030  1.00 11.72           C  
+ATOM    192  CD2 LEU A  19     -15.342  -3.985  29.758  1.00 11.09           C  
+ATOM    193  H   LEU A  19     -16.371  -5.096  25.148  1.00 15.00           H  
+ATOM    194  N   LYS A  20     -12.370  -4.247  24.790  1.00 14.09           N  
+ATOM    195  CA  LYS A  20     -11.142  -4.882  24.258  1.00 14.64           C  
+ATOM    196  C   LYS A  20      -9.802  -4.451  24.908  1.00 14.53           C  
+ATOM    197  O   LYS A  20      -9.642  -3.401  25.505  1.00 12.98           O  
+ATOM    198  CB  LYS A  20     -11.043  -4.676  22.726  1.00 17.47           C  
+ATOM    199  CG  LYS A  20     -12.017  -5.389  21.788  1.00 19.14           C  
+ATOM    200  CD  LYS A  20     -11.772  -5.048  20.311  1.00 24.53           C  
+ATOM    201  CE  LYS A  20     -11.560  -6.280  19.383  1.00 29.82           C  
+ATOM    202  NZ  LYS A  20     -11.034  -5.893  18.044  1.00 29.67           N  
+ATOM    203  H   LYS A  20     -12.518  -3.255  24.813  1.00 15.00           H  
+ATOM    204  HZ1 LYS A  20     -11.563  -5.071  17.687  1.00 15.00           H  
+ATOM    205  HZ2 LYS A  20     -10.029  -5.641  18.136  1.00 15.00           H  
+ATOM    206  HZ3 LYS A  20     -11.132  -6.685  17.378  1.00 15.00           H  
+ATOM    207  N   GLU A  21      -8.793  -5.297  24.735  1.00 17.16           N  
+ATOM    208  CA  GLU A  21      -7.435  -4.835  25.101  1.00 19.20           C  
+ATOM    209  C   GLU A  21      -6.558  -4.227  23.984  1.00 16.65           C  
+ATOM    210  O   GLU A  21      -6.418  -4.773  22.892  1.00 14.72           O  
+ATOM    211  CB  GLU A  21      -6.673  -5.991  25.757  1.00 27.98           C  
+ATOM    212  CG  GLU A  21      -5.828  -5.575  26.971  1.00 36.72           C  
+ATOM    213  CD  GLU A  21      -6.619  -5.622  28.289  1.00 40.40           C  
+ATOM    214  OE1 GLU A  21      -7.802  -5.261  28.334  1.00 40.04           O  
+ATOM    215  OE2 GLU A  21      -6.026  -6.027  29.287  1.00 43.31           O  
+ATOM    216  H   GLU A  21      -8.967  -6.156  24.259  1.00 15.00           H  
+ATOM    217  N   ALA A  22      -5.972  -3.066  24.276  1.00 14.75           N  
+ATOM    218  CA  ALA A  22      -5.100  -2.434  23.260  1.00 11.83           C  
+ATOM    219  C   ALA A  22      -3.705  -1.932  23.759  1.00  9.55           C  
+ATOM    220  O   ALA A  22      -3.453  -1.775  24.948  1.00  7.28           O  
+ATOM    221  CB  ALA A  22      -5.865  -1.280  22.617  1.00 11.78           C  
+ATOM    222  H   ALA A  22      -6.107  -2.677  25.179  1.00 15.00           H  
+ATOM    223  N   LEU A  23      -2.787  -1.711  22.805  1.00  5.96           N  
+ATOM    224  CA  LEU A  23      -1.397  -1.289  23.114  1.00  4.12           C  
+ATOM    225  C   LEU A  23      -1.118   0.146  22.698  1.00  2.00           C  
+ATOM    226  O   LEU A  23      -1.441   0.552  21.586  1.00  2.00           O  
+ATOM    227  CB  LEU A  23      -0.438  -2.253  22.366  1.00  4.90           C  
+ATOM    228  CG  LEU A  23       1.083  -2.186  22.476  1.00  2.00           C  
+ATOM    229  CD1 LEU A  23       1.571  -2.706  23.809  1.00  7.34           C  
+ATOM    230  CD2 LEU A  23       1.744  -3.023  21.405  1.00  3.18           C  
+ATOM    231  H   LEU A  23      -3.068  -1.872  21.862  1.00 15.00           H  
+ATOM    232  N   LEU A  24      -0.537   0.896  23.624  1.00  2.00           N  
+ATOM    233  CA  LEU A  24      -0.196   2.267  23.300  1.00  2.00           C  
+ATOM    234  C   LEU A  24       1.124   2.367  22.612  1.00  3.88           C  
+ATOM    235  O   LEU A  24       2.176   2.052  23.152  1.00  6.52           O  
+ATOM    236  CB  LEU A  24      -0.090   3.152  24.536  1.00  9.50           C  
+ATOM    237  CG  LEU A  24      -1.255   3.055  25.535  1.00 15.22           C  
+ATOM    238  CD1 LEU A  24      -0.973   3.913  26.770  1.00 12.11           C  
+ATOM    239  CD2 LEU A  24      -2.622   3.353  24.899  1.00 12.26           C  
+ATOM    240  H   LEU A  24      -0.281   0.454  24.486  1.00 15.00           H  
+ATOM    241  N   ASP A  25       1.038   2.790  21.357  1.00  7.69           N  
+ATOM    242  CA  ASP A  25       2.150   2.485  20.441  1.00  7.59           C  
+ATOM    243  C   ASP A  25       2.638   3.731  19.715  1.00  7.44           C  
+ATOM    244  O   ASP A  25       2.305   3.987  18.574  1.00  8.42           O  
+ATOM    245  CB  ASP A  25       1.693   1.332  19.491  1.00 10.29           C  
+ATOM    246  CG  ASP A  25       2.634   0.934  18.354  1.00 14.25           C  
+ATOM    247  OD1 ASP A  25       3.520   1.687  17.966  1.00 15.67           O  
+ATOM    248  OD2 ASP A  25       2.465  -0.161  17.838  1.00 16.99           O  
+ATOM    249  H   ASP A  25       0.142   3.095  21.017  1.00 15.00           H  
+ATOM    250  N   THR A  26       3.487   4.495  20.404  1.00  5.41           N  
+ATOM    251  CA  THR A  26       3.974   5.754  19.819  1.00  2.13           C  
+ATOM    252  C   THR A  26       4.681   5.739  18.455  1.00  2.64           C  
+ATOM    253  O   THR A  26       4.739   6.713  17.725  1.00  4.71           O  
+ATOM    254  CB  THR A  26       4.908   6.402  20.819  1.00  3.16           C  
+ATOM    255  OG1 THR A  26       6.075   5.582  21.010  1.00 10.74           O  
+ATOM    256  CG2 THR A  26       4.172   6.524  22.144  1.00  6.50           C  
+ATOM    257  H   THR A  26       3.761   4.193  21.320  1.00 15.00           H  
+ATOM    258  HG1 THR A  26       6.833   6.097  20.712  1.00 15.00           H  
+ATOM    259  N   GLY A  27       5.240   4.582  18.101  1.00  3.99           N  
+ATOM    260  CA  GLY A  27       5.764   4.489  16.717  1.00  5.22           C  
+ATOM    261  C   GLY A  27       4.807   4.080  15.556  1.00  4.61           C  
+ATOM    262  O   GLY A  27       5.169   3.927  14.399  1.00  3.35           O  
+ATOM    263  H   GLY A  27       5.207   3.817  18.736  1.00 15.00           H  
+ATOM    264  N   ALA A  28       3.519   3.982  15.911  1.00  6.91           N  
+ATOM    265  CA  ALA A  28       2.455   3.921  14.904  1.00  3.02           C  
+ATOM    266  C   ALA A  28       1.731   5.256  14.687  1.00  3.42           C  
+ATOM    267  O   ALA A  28       1.156   5.870  15.572  1.00  3.02           O  
+ATOM    268  CB  ALA A  28       1.433   2.831  15.275  1.00  2.00           C  
+ATOM    269  H   ALA A  28       3.297   4.070  16.878  1.00 15.00           H  
+ATOM    270  N   ASP A  29       1.735   5.695  13.417  1.00  3.92           N  
+ATOM    271  CA  ASP A  29       0.961   6.906  13.082  1.00  6.42           C  
+ATOM    272  C   ASP A  29      -0.564   6.870  13.321  1.00  6.90           C  
+ATOM    273  O   ASP A  29      -1.237   7.831  13.680  1.00  7.18           O  
+ATOM    274  CB  ASP A  29       1.214   7.334  11.621  1.00 10.78           C  
+ATOM    275  CG  ASP A  29       2.652   7.723  11.241  1.00 16.60           C  
+ATOM    276  OD1 ASP A  29       3.473   8.024  12.119  1.00 16.61           O  
+ATOM    277  OD2 ASP A  29       2.937   7.729  10.035  1.00 19.82           O  
+ATOM    278  H   ASP A  29       2.329   5.189  12.788  1.00 15.00           H  
+ATOM    279  N   ASP A  30      -1.060   5.654  13.068  1.00 10.14           N  
+ATOM    280  CA  ASP A  30      -2.488   5.277  13.093  1.00  9.04           C  
+ATOM    281  C   ASP A  30      -2.819   4.094  14.037  1.00 10.66           C  
+ATOM    282  O   ASP A  30      -1.961   3.353  14.529  1.00 10.32           O  
+ATOM    283  CB  ASP A  30      -3.013   4.874  11.694  1.00  8.49           C  
+ATOM    284  CG  ASP A  30      -2.604   5.771  10.511  1.00 12.48           C  
+ATOM    285  OD1 ASP A  30      -2.969   6.951  10.471  1.00 13.46           O  
+ATOM    286  OD2 ASP A  30      -1.929   5.277   9.606  1.00 14.26           O  
+ATOM    287  H   ASP A  30      -0.378   4.955  12.866  1.00 15.00           H  
+ATOM    288  N   THR A  31      -4.147   3.987  14.228  1.00 10.75           N  
+ATOM    289  CA  THR A  31      -4.846   3.005  15.081  1.00  8.58           C  
+ATOM    290  C   THR A  31      -5.458   1.897  14.250  1.00 14.08           C  
+ATOM    291  O   THR A  31      -6.255   2.173  13.366  1.00 17.64           O  
+ATOM    292  CB  THR A  31      -5.964   3.748  15.851  1.00  8.52           C  
+ATOM    293  OG1 THR A  31      -5.386   4.814  16.619  1.00  5.59           O  
+ATOM    294  CG2 THR A  31      -6.900   2.920  16.750  1.00  5.14           C  
+ATOM    295  H   THR A  31      -4.696   4.667  13.750  1.00 15.00           H  
+ATOM    296  HG1 THR A  31      -5.542   5.620  16.140  1.00 15.00           H  
+ATOM    297  N   VAL A  32      -5.041   0.651  14.549  1.00 14.57           N  
+ATOM    298  CA  VAL A  32      -5.394  -0.599  13.818  1.00 11.51           C  
+ATOM    299  C   VAL A  32      -5.834  -1.722  14.783  1.00 12.42           C  
+ATOM    300  O   VAL A  32      -5.219  -2.060  15.809  1.00  9.55           O  
+ATOM    301  CB  VAL A  32      -4.226  -1.172  12.961  1.00 11.77           C  
+ATOM    302  CG1 VAL A  32      -4.659  -2.391  12.146  1.00  7.51           C  
+ATOM    303  CG2 VAL A  32      -3.615  -0.156  11.996  1.00  9.56           C  
+ATOM    304  H   VAL A  32      -4.480   0.606  15.379  1.00 15.00           H  
+ATOM    305  N   LEU A  33      -6.996  -2.262  14.399  1.00  8.46           N  
+ATOM    306  CA  LEU A  33      -7.736  -3.086  15.361  1.00  6.71           C  
+ATOM    307  C   LEU A  33      -8.115  -4.411  14.697  1.00  5.60           C  
+ATOM    308  O   LEU A  33      -8.200  -4.467  13.472  1.00  5.00           O  
+ATOM    309  CB  LEU A  33      -8.939  -2.216  15.805  1.00  9.14           C  
+ATOM    310  CG  LEU A  33      -9.079  -1.598  17.233  1.00 11.97           C  
+ATOM    311  CD1 LEU A  33      -7.885  -0.913  17.897  1.00  8.88           C  
+ATOM    312  CD2 LEU A  33     -10.185  -0.573  17.172  1.00 15.65           C  
+ATOM    313  H   LEU A  33      -7.396  -1.982  13.525  1.00 15.00           H  
+ATOM    314  N   GLU A  34      -8.299  -5.481  15.493  1.00  6.68           N  
+ATOM    315  CA  GLU A  34      -8.591  -6.789  14.850  1.00 10.45           C  
+ATOM    316  C   GLU A  34      -9.937  -6.870  14.168  1.00 11.56           C  
+ATOM    317  O   GLU A  34     -10.780  -6.017  14.371  1.00 13.54           O  
+ATOM    318  CB  GLU A  34      -8.470  -7.969  15.820  1.00 14.09           C  
+ATOM    319  CG  GLU A  34      -7.056  -8.084  16.443  1.00 24.30           C  
+ATOM    320  CD  GLU A  34      -7.025  -8.905  17.749  1.00 33.54           C  
+ATOM    321  OE1 GLU A  34      -8.068  -9.169  18.379  1.00 35.23           O  
+ATOM    322  OE2 GLU A  34      -5.919  -9.262  18.145  1.00 34.97           O  
+ATOM    323  H   GLU A  34      -8.257  -5.324  16.478  1.00 15.00           H  
+ATOM    324  N   GLU A  35     -10.144  -7.918  13.360  1.00 15.87           N  
+ATOM    325  CA  GLU A  35     -11.484  -8.118  12.720  1.00 20.76           C  
+ATOM    326  C   GLU A  35     -12.751  -7.880  13.549  1.00 19.68           C  
+ATOM    327  O   GLU A  35     -13.089  -8.704  14.391  1.00 23.35           O  
+ATOM    328  CB  GLU A  35     -11.714  -9.549  12.214  1.00 20.31           C  
+ATOM    329  CG  GLU A  35     -11.549  -9.697  10.718  1.00 30.20           C  
+ATOM    330  CD  GLU A  35     -12.383  -8.701   9.949  1.00 39.71           C  
+ATOM    331  OE1 GLU A  35     -13.609  -8.709  10.089  1.00 43.68           O  
+ATOM    332  OE2 GLU A  35     -11.784  -7.927   9.198  1.00 46.22           O  
+ATOM    333  H   GLU A  35      -9.364  -8.507  13.177  1.00 15.00           H  
+ATOM    334  N   MET A  36     -13.447  -6.776  13.230  1.00 13.95           N  
+ATOM    335  CA  MET A  36     -14.799  -6.605  13.769  1.00 10.73           C  
+ATOM    336  C   MET A  36     -15.834  -5.918  12.828  1.00 13.63           C  
+ATOM    337  O   MET A  36     -15.547  -5.316  11.794  1.00 11.97           O  
+ATOM    338  CB  MET A  36     -14.754  -5.925  15.136  1.00  6.21           C  
+ATOM    339  CG  MET A  36     -14.475  -4.427  14.916  1.00 14.27           C  
+ATOM    340  SD  MET A  36     -14.218  -3.469  16.396  1.00 15.34           S  
+ATOM    341  CE  MET A  36     -15.640  -3.903  17.405  1.00 13.96           C  
+ATOM    342  H   MET A  36     -13.002  -6.089  12.656  1.00 15.00           H  
+ATOM    343  N   ASN A  37     -17.086  -6.053  13.291  1.00 11.98           N  
+ATOM    344  CA  ASN A  37     -18.179  -5.371  12.623  1.00 13.42           C  
+ATOM    345  C   ASN A  37     -18.578  -4.047  13.255  1.00 16.43           C  
+ATOM    346  O   ASN A  37     -19.012  -3.954  14.394  1.00 16.51           O  
+ATOM    347  CB  ASN A  37     -19.375  -6.301  12.537  1.00 16.24           C  
+ATOM    348  CG  ASN A  37     -18.994  -7.301  11.471  1.00 23.68           C  
+ATOM    349  OD1 ASN A  37     -18.624  -6.954  10.357  1.00 32.36           O  
+ATOM    350  ND2 ASN A  37     -19.029  -8.579  11.848  1.00 18.92           N  
+ATOM    351  H   ASN A  37     -17.210  -6.545  14.147  1.00 15.00           H  
+ATOM    352 HD21 ASN A  37     -18.634  -9.172  11.152  1.00 15.00           H  
+ATOM    353 HD22 ASN A  37     -19.424  -8.895  12.704  1.00 15.00           H  
+ATOM    354  N   LEU A  38     -18.379  -3.018  12.440  1.00 16.56           N  
+ATOM    355  CA  LEU A  38     -18.704  -1.681  12.902  1.00 15.78           C  
+ATOM    356  C   LEU A  38     -19.693  -1.009  11.938  1.00 19.85           C  
+ATOM    357  O   LEU A  38     -19.680  -1.251  10.724  1.00 20.78           O  
+ATOM    358  CB  LEU A  38     -17.348  -0.970  13.021  1.00 14.49           C  
+ATOM    359  CG  LEU A  38     -16.858  -0.246  14.307  1.00  8.64           C  
+ATOM    360  CD1 LEU A  38     -17.074  -0.915  15.666  1.00  5.75           C  
+ATOM    361  CD2 LEU A  38     -15.366  -0.009  14.154  1.00  5.18           C  
+ATOM    362  H   LEU A  38     -17.966  -3.206  11.549  1.00 15.00           H  
+ATOM    363  N   PRO A  39     -20.594  -0.180  12.534  1.00 22.42           N  
+ATOM    364  CA  PRO A  39     -21.611   0.588  11.771  1.00 26.77           C  
+ATOM    365  C   PRO A  39     -21.130   1.539  10.665  1.00 29.54           C  
+ATOM    366  O   PRO A  39     -20.396   2.503  10.868  1.00 29.99           O  
+ATOM    367  CB  PRO A  39     -22.332   1.421  12.823  1.00 24.85           C  
+ATOM    368  CG  PRO A  39     -22.072   0.681  14.122  1.00 28.76           C  
+ATOM    369  CD  PRO A  39     -20.699   0.052  13.959  1.00 21.86           C  
+ATOM    370  N   GLY A  40     -21.657   1.274   9.478  1.00 28.51           N  
+ATOM    371  CA  GLY A  40     -21.516   2.378   8.526  1.00 28.87           C  
+ATOM    372  C   GLY A  40     -20.618   2.162   7.311  1.00 30.87           C  
+ATOM    373  O   GLY A  40     -20.231   1.070   6.911  1.00 29.78           O  
+ATOM    374  H   GLY A  40     -22.057   0.383   9.286  1.00 15.00           H  
+ATOM    375  N   LYS A  41     -20.343   3.293   6.680  1.00 33.12           N  
+ATOM    376  CA  LYS A  41     -19.625   3.137   5.415  1.00 37.91           C  
+ATOM    377  C   LYS A  41     -18.101   3.232   5.504  1.00 38.30           C  
+ATOM    378  O   LYS A  41     -17.526   4.054   6.207  1.00 42.40           O  
+ATOM    379  CB  LYS A  41     -20.195   4.083   4.341  1.00 41.89           C  
+ATOM    380  CG  LYS A  41     -21.035   3.347   3.297  1.00 42.36           C  
+ATOM    381  CD  LYS A  41     -20.669   3.854   1.902  1.00 48.74           C  
+ATOM    382  CE  LYS A  41     -21.210   3.011   0.734  1.00 51.48           C  
+ATOM    383  NZ  LYS A  41     -20.639   3.508  -0.530  1.00 50.33           N  
+ATOM    384  H   LYS A  41     -20.527   4.159   7.137  1.00 15.00           H  
+ATOM    385  HZ1 LYS A  41     -20.796   4.534  -0.598  1.00 15.00           H  
+ATOM    386  HZ2 LYS A  41     -19.617   3.316  -0.550  1.00 15.00           H  
+ATOM    387  HZ3 LYS A  41     -21.094   3.036  -1.338  1.00 15.00           H  
+ATOM    388  N   TRP A  42     -17.466   2.327   4.774  1.00 34.90           N  
+ATOM    389  CA  TRP A  42     -16.020   2.225   4.935  1.00 30.92           C  
+ATOM    390  C   TRP A  42     -15.259   2.241   3.615  1.00 33.72           C  
+ATOM    391  O   TRP A  42     -15.677   1.739   2.572  1.00 35.04           O  
+ATOM    392  CB  TRP A  42     -15.640   0.985   5.734  1.00 24.59           C  
+ATOM    393  CG  TRP A  42     -16.258  -0.178   5.014  1.00 26.07           C  
+ATOM    394  CD1 TRP A  42     -17.588  -0.603   5.142  1.00 27.36           C  
+ATOM    395  CD2 TRP A  42     -15.682  -1.014   3.985  1.00 28.61           C  
+ATOM    396  NE1 TRP A  42     -17.863  -1.611   4.282  1.00 31.74           N  
+ATOM    397  CE2 TRP A  42     -16.714  -1.914   3.550  1.00 31.16           C  
+ATOM    398  CE3 TRP A  42     -14.401  -1.100   3.396  1.00 28.02           C  
+ATOM    399  CZ2 TRP A  42     -16.443  -2.867   2.537  1.00 24.44           C  
+ATOM    400  CZ3 TRP A  42     -14.145  -2.056   2.386  1.00 22.00           C  
+ATOM    401  CH2 TRP A  42     -15.154  -2.938   1.967  1.00 21.98           C  
+ATOM    402  H   TRP A  42     -17.981   1.727   4.167  1.00 15.00           H  
+ATOM    403  HE1 TRP A  42     -18.729  -2.063   4.206  1.00 15.00           H  
+ATOM    404  N   LYS A  43     -14.085   2.847   3.741  1.00 32.75           N  
+ATOM    405  CA  LYS A  43     -13.177   2.907   2.604  1.00 30.62           C  
+ATOM    406  C   LYS A  43     -12.023   1.867   2.694  1.00 27.14           C  
+ATOM    407  O   LYS A  43     -11.369   1.726   3.716  1.00 22.53           O  
+ATOM    408  CB  LYS A  43     -12.716   4.372   2.591  1.00 33.09           C  
+ATOM    409  CG  LYS A  43     -11.786   4.732   1.446  1.00 41.34           C  
+ATOM    410  CD  LYS A  43     -10.974   5.998   1.713  1.00 49.18           C  
+ATOM    411  CE  LYS A  43      -9.514   5.868   1.216  1.00 54.01           C  
+ATOM    412  NZ  LYS A  43      -8.786   4.797   1.932  1.00 50.64           N  
+ATOM    413  H   LYS A  43     -13.846   3.198   4.649  1.00 15.00           H  
+ATOM    414  HZ1 LYS A  43      -8.763   5.005   2.951  1.00 15.00           H  
+ATOM    415  HZ2 LYS A  43      -9.264   3.887   1.778  1.00 15.00           H  
+ATOM    416  HZ3 LYS A  43      -7.812   4.735   1.574  1.00 15.00           H  
+ATOM    417  N   PRO A  44     -11.769   1.125   1.599  1.00 23.46           N  
+ATOM    418  CA  PRO A  44     -10.508   0.364   1.498  1.00 23.08           C  
+ATOM    419  C   PRO A  44      -9.215   1.173   1.381  1.00 22.15           C  
+ATOM    420  O   PRO A  44      -9.090   2.205   0.739  1.00 18.72           O  
+ATOM    421  CB  PRO A  44     -10.712  -0.506   0.266  1.00 23.78           C  
+ATOM    422  CG  PRO A  44     -11.689   0.298  -0.581  1.00 24.22           C  
+ATOM    423  CD  PRO A  44     -12.609   0.980   0.436  1.00 23.63           C  
+ATOM    424  N   LYS A  45      -8.216   0.598   2.050  1.00 25.28           N  
+ATOM    425  CA  LYS A  45      -6.884   1.223   2.149  1.00 23.40           C  
+ATOM    426  C   LYS A  45      -5.758   0.172   2.280  1.00 20.00           C  
+ATOM    427  O   LYS A  45      -5.897  -0.785   3.026  1.00 20.10           O  
+ATOM    428  CB  LYS A  45      -6.924   2.167   3.363  1.00 21.78           C  
+ATOM    429  CG  LYS A  45      -5.932   3.322   3.377  1.00 24.75           C  
+ATOM    430  CD  LYS A  45      -5.897   3.959   4.769  1.00 35.26           C  
+ATOM    431  CE  LYS A  45      -5.082   5.271   4.942  1.00 38.29           C  
+ATOM    432  NZ  LYS A  45      -5.054   5.680   6.371  1.00 38.89           N  
+ATOM    433  H   LYS A  45      -8.468  -0.179   2.630  1.00 15.00           H  
+ATOM    434  HZ1 LYS A  45      -4.624   4.919   6.935  1.00 15.00           H  
+ATOM    435  HZ2 LYS A  45      -4.492   6.549   6.476  1.00 15.00           H  
+ATOM    436  HZ3 LYS A  45      -6.024   5.850   6.706  1.00 15.00           H  
+ATOM    437  N   MET A  46      -4.644   0.367   1.567  1.00 20.42           N  
+ATOM    438  CA  MET A  46      -3.404  -0.401   1.915  1.00 22.45           C  
+ATOM    439  C   MET A  46      -2.345   0.337   2.775  1.00 22.01           C  
+ATOM    440  O   MET A  46      -1.871   1.427   2.447  1.00 22.84           O  
+ATOM    441  CB  MET A  46      -2.621  -0.857   0.685  1.00 21.43           C  
+ATOM    442  CG  MET A  46      -3.433  -1.507  -0.429  1.00 26.00           C  
+ATOM    443  SD  MET A  46      -3.572  -3.280  -0.248  1.00 33.71           S  
+ATOM    444  CE  MET A  46      -1.806  -3.607  -0.201  1.00 33.67           C  
+ATOM    445  H   MET A  46      -4.635   1.130   0.924  1.00 15.00           H  
+ATOM    446  N   ILE A  47      -1.967  -0.307   3.889  1.00 19.66           N  
+ATOM    447  CA  ILE A  47      -0.898   0.272   4.742  1.00 13.85           C  
+ATOM    448  C   ILE A  47       0.461  -0.453   4.862  1.00 10.43           C  
+ATOM    449  O   ILE A  47       0.579  -1.641   5.090  1.00 13.68           O  
+ATOM    450  CB  ILE A  47      -1.466   0.587   6.123  1.00 13.67           C  
+ATOM    451  CG1 ILE A  47      -1.712  -0.683   6.942  1.00 10.96           C  
+ATOM    452  CG2 ILE A  47      -2.734   1.446   5.944  1.00  9.75           C  
+ATOM    453  CD1 ILE A  47      -1.279  -0.564   8.399  1.00  9.43           C  
+ATOM    454  H   ILE A  47      -2.401  -1.189   4.069  1.00 15.00           H  
+ATOM    455  N   GLY A  48       1.541   0.287   4.685  1.00 12.48           N  
+ATOM    456  CA  GLY A  48       2.810  -0.455   4.774  1.00 10.79           C  
+ATOM    457  C   GLY A  48       3.501  -0.450   6.124  1.00  8.62           C  
+ATOM    458  O   GLY A  48       3.690   0.611   6.685  1.00 10.71           O  
+ATOM    459  H   GLY A  48       1.467   1.275   4.566  1.00 15.00           H  
+ATOM    460  N   GLY A  49       3.872  -1.638   6.630  1.00  9.15           N  
+ATOM    461  CA  GLY A  49       4.667  -1.717   7.878  1.00  8.64           C  
+ATOM    462  C   GLY A  49       6.032  -2.371   7.671  1.00 13.08           C  
+ATOM    463  O   GLY A  49       6.401  -2.675   6.548  1.00 11.27           O  
+ATOM    464  H   GLY A  49       3.656  -2.448   6.091  1.00 15.00           H  
+ATOM    465  N   ILE A  50       6.824  -2.604   8.737  1.00 16.21           N  
+ATOM    466  CA  ILE A  50       8.168  -3.023   8.290  1.00 18.38           C  
+ATOM    467  C   ILE A  50       8.324  -4.364   7.545  1.00 19.29           C  
+ATOM    468  O   ILE A  50       9.159  -4.511   6.670  1.00 21.57           O  
+ATOM    469  CB  ILE A  50       9.340  -2.791   9.305  1.00 19.61           C  
+ATOM    470  CG1 ILE A  50       9.950  -4.057   9.888  1.00 21.42           C  
+ATOM    471  CG2 ILE A  50       9.056  -1.788  10.438  1.00 13.44           C  
+ATOM    472  CD1 ILE A  50      11.321  -3.759  10.485  1.00 27.01           C  
+ATOM    473  H   ILE A  50       6.487  -2.493   9.676  1.00 15.00           H  
+ATOM    474  N   GLY A  51       7.463  -5.341   7.897  1.00 19.71           N  
+ATOM    475  CA  GLY A  51       7.553  -6.613   7.154  1.00 14.98           C  
+ATOM    476  C   GLY A  51       6.710  -6.733   5.871  1.00 14.89           C  
+ATOM    477  O   GLY A  51       6.612  -7.796   5.302  1.00 15.83           O  
+ATOM    478  H   GLY A  51       6.725  -5.156   8.547  1.00 15.00           H  
+ATOM    479  N   GLY A  52       6.075  -5.619   5.421  1.00 18.52           N  
+ATOM    480  CA  GLY A  52       5.285  -5.622   4.169  1.00 13.59           C  
+ATOM    481  C   GLY A  52       3.992  -4.783   4.145  1.00 13.84           C  
+ATOM    482  O   GLY A  52       3.774  -3.944   5.001  1.00 14.07           O  
+ATOM    483  H   GLY A  52       6.253  -4.766   5.912  1.00 15.00           H  
+ATOM    484  N   PHE A  53       3.129  -5.045   3.137  1.00 15.75           N  
+ATOM    485  CA  PHE A  53       1.825  -4.369   2.984  1.00 17.32           C  
+ATOM    486  C   PHE A  53       0.629  -5.087   3.565  1.00 23.07           C  
+ATOM    487  O   PHE A  53       0.349  -6.209   3.169  1.00 29.18           O  
+ATOM    488  CB  PHE A  53       1.380  -4.225   1.535  1.00 15.75           C  
+ATOM    489  CG  PHE A  53       1.930  -2.972   0.914  1.00 17.91           C  
+ATOM    490  CD1 PHE A  53       1.601  -1.710   1.440  1.00 23.67           C  
+ATOM    491  CD2 PHE A  53       2.811  -3.091  -0.166  1.00 21.23           C  
+ATOM    492  CE1 PHE A  53       2.265  -0.559   0.964  1.00 25.07           C  
+ATOM    493  CE2 PHE A  53       3.469  -1.951  -0.659  1.00 24.15           C  
+ATOM    494  CZ  PHE A  53       3.232  -0.704  -0.047  1.00 26.52           C  
+ATOM    495  H   PHE A  53       3.394  -5.798   2.536  1.00 15.00           H  
+ATOM    496  N   ILE A  54      -0.129  -4.404   4.444  1.00 22.84           N  
+ATOM    497  CA  ILE A  54      -1.485  -4.944   4.682  1.00 19.56           C  
+ATOM    498  C   ILE A  54      -2.705  -4.183   4.103  1.00 20.37           C  
+ATOM    499  O   ILE A  54      -2.698  -3.007   3.755  1.00 21.02           O  
+ATOM    500  CB  ILE A  54      -1.731  -5.333   6.163  1.00 18.04           C  
+ATOM    501  CG1 ILE A  54      -1.860  -4.152   7.112  1.00 14.47           C  
+ATOM    502  CG2 ILE A  54      -0.682  -6.319   6.686  1.00 12.60           C  
+ATOM    503  CD1 ILE A  54      -2.069  -4.596   8.565  1.00 17.81           C  
+ATOM    504  H   ILE A  54       0.185  -3.510   4.767  1.00 15.00           H  
+ATOM    505  N   LYS A  55      -3.800  -4.939   4.016  1.00 19.34           N  
+ATOM    506  CA  LYS A  55      -5.043  -4.305   3.566  1.00 18.48           C  
+ATOM    507  C   LYS A  55      -6.107  -4.126   4.665  1.00 17.27           C  
+ATOM    508  O   LYS A  55      -6.276  -4.956   5.550  1.00 14.14           O  
+ATOM    509  CB  LYS A  55      -5.582  -5.052   2.347  1.00 22.23           C  
+ATOM    510  CG  LYS A  55      -6.899  -4.551   1.755  1.00 33.21           C  
+ATOM    511  CD  LYS A  55      -7.404  -5.499   0.663  1.00 43.72           C  
+ATOM    512  CE  LYS A  55      -8.898  -5.297   0.373  1.00 50.72           C  
+ATOM    513  NZ  LYS A  55      -9.336  -6.204  -0.702  1.00 52.98           N  
+ATOM    514  H   LYS A  55      -3.763  -5.884   4.331  1.00 15.00           H  
+ATOM    515  HZ1 LYS A  55      -9.059  -7.180  -0.474  1.00 15.00           H  
+ATOM    516  HZ2 LYS A  55     -10.370  -6.152  -0.805  1.00 15.00           H  
+ATOM    517  HZ3 LYS A  55      -8.888  -5.919  -1.596  1.00 15.00           H  
+ATOM    518  N   VAL A  56      -6.764  -2.942   4.573  1.00 18.67           N  
+ATOM    519  CA  VAL A  56      -7.550  -2.360   5.673  1.00 12.05           C  
+ATOM    520  C   VAL A  56      -8.917  -1.786   5.308  1.00  8.82           C  
+ATOM    521  O   VAL A  56      -9.168  -1.353   4.196  1.00 11.63           O  
+ATOM    522  CB  VAL A  56      -6.603  -1.392   6.391  1.00  7.83           C  
+ATOM    523  CG1 VAL A  56      -6.834   0.091   6.224  1.00  2.00           C  
+ATOM    524  CG2 VAL A  56      -6.395  -1.903   7.799  1.00  6.80           C  
+ATOM    525  H   VAL A  56      -6.551  -2.385   3.770  1.00 15.00           H  
+ATOM    526  N   ARG A  57      -9.815  -1.814   6.286  1.00 10.78           N  
+ATOM    527  CA  ARG A  57     -11.066  -1.048   6.164  1.00  8.48           C  
+ATOM    528  C   ARG A  57     -11.091   0.197   7.039  1.00  8.76           C  
+ATOM    529  O   ARG A  57     -11.111   0.145   8.266  1.00  8.67           O  
+ATOM    530  CB  ARG A  57     -12.279  -1.893   6.531  1.00  7.92           C  
+ATOM    531  CG  ARG A  57     -12.585  -3.018   5.549  1.00  9.23           C  
+ATOM    532  CD  ARG A  57     -13.825  -3.819   5.947  1.00 12.88           C  
+ATOM    533  NE  ARG A  57     -13.522  -4.972   6.797  1.00 19.41           N  
+ATOM    534  CZ  ARG A  57     -14.057  -5.084   8.049  1.00 28.57           C  
+ATOM    535  NH1 ARG A  57     -14.670  -4.055   8.653  1.00 29.23           N  
+ATOM    536  NH2 ARG A  57     -14.002  -6.251   8.702  1.00 25.99           N  
+ATOM    537  H   ARG A  57      -9.580  -2.337   7.110  1.00 15.00           H  
+ATOM    538  HE  ARG A  57     -13.012  -5.747   6.424  1.00 15.00           H  
+ATOM    539 HH11 ARG A  57     -14.734  -3.165   8.198  1.00 15.00           H  
+ATOM    540 HH12 ARG A  57     -15.067  -4.176   9.562  1.00 15.00           H  
+ATOM    541 HH21 ARG A  57     -13.559  -7.042   8.279  1.00 15.00           H  
+ATOM    542 HH22 ARG A  57     -14.403  -6.332   9.613  1.00 15.00           H  
+ATOM    543  N   GLN A  58     -11.083   1.339   6.349  1.00  9.36           N  
+ATOM    544  CA  GLN A  58     -11.207   2.635   7.013  1.00  7.13           C  
+ATOM    545  C   GLN A  58     -12.595   3.074   7.512  1.00  7.78           C  
+ATOM    546  O   GLN A  58     -13.454   3.367   6.691  1.00  9.82           O  
+ATOM    547  CB  GLN A  58     -10.584   3.683   6.087  1.00  9.03           C  
+ATOM    548  CG  GLN A  58     -10.344   5.049   6.766  1.00 15.66           C  
+ATOM    549  CD  GLN A  58      -9.510   5.977   5.891  1.00 16.91           C  
+ATOM    550  OE1 GLN A  58      -9.023   5.669   4.822  1.00 22.25           O  
+ATOM    551  NE2 GLN A  58      -9.320   7.175   6.380  1.00 13.90           N  
+ATOM    552  H   GLN A  58     -10.980   1.249   5.365  1.00 15.00           H  
+ATOM    553 HE21 GLN A  58      -8.751   7.678   5.735  1.00 15.00           H  
+ATOM    554 HE22 GLN A  58      -9.668   7.526   7.238  1.00 15.00           H  
+ATOM    555  N   TYR A  59     -12.765   3.179   8.860  1.00  4.58           N  
+ATOM    556  CA  TYR A  59     -13.942   3.885   9.422  1.00  5.07           C  
+ATOM    557  C   TYR A  59     -13.682   5.245  10.081  1.00  7.84           C  
+ATOM    558  O   TYR A  59     -12.843   5.379  10.961  1.00 10.41           O  
+ATOM    559  CB  TYR A  59     -14.720   3.072  10.477  1.00  5.28           C  
+ATOM    560  CG  TYR A  59     -15.178   1.717   9.985  1.00  7.61           C  
+ATOM    561  CD1 TYR A  59     -16.429   1.595   9.367  1.00  7.43           C  
+ATOM    562  CD2 TYR A  59     -14.333   0.601  10.167  1.00 15.35           C  
+ATOM    563  CE1 TYR A  59     -16.870   0.332   8.951  1.00 10.12           C  
+ATOM    564  CE2 TYR A  59     -14.755  -0.666   9.736  1.00 16.82           C  
+ATOM    565  CZ  TYR A  59     -16.046  -0.793   9.181  1.00 16.20           C  
+ATOM    566  OH  TYR A  59     -16.537  -2.052   8.909  1.00 15.62           O  
+ATOM    567  H   TYR A  59     -12.060   2.784   9.452  1.00 15.00           H  
+ATOM    568  HH  TYR A  59     -17.463  -1.979   8.709  1.00 15.00           H  
+ATOM    569  N   ASP A  60     -14.420   6.280   9.634  1.00  8.33           N  
+ATOM    570  CA  ASP A  60     -14.201   7.632  10.191  1.00  8.94           C  
+ATOM    571  C   ASP A  60     -15.146   8.076  11.297  1.00 12.12           C  
+ATOM    572  O   ASP A  60     -16.218   7.526  11.443  1.00 12.98           O  
+ATOM    573  CB  ASP A  60     -14.214   8.715   9.106  1.00  7.49           C  
+ATOM    574  CG  ASP A  60     -13.268   8.367   7.959  1.00 11.05           C  
+ATOM    575  OD1 ASP A  60     -12.124   7.999   8.231  1.00 19.89           O  
+ATOM    576  OD2 ASP A  60     -13.668   8.458   6.796  1.00 11.72           O  
+ATOM    577  H   ASP A  60     -15.187   6.059   9.035  1.00 15.00           H  
+ATOM    578  N   GLN A  61     -14.742   9.086  12.089  1.00 13.98           N  
+ATOM    579  CA  GLN A  61     -15.664   9.514  13.179  1.00 16.08           C  
+ATOM    580  C   GLN A  61     -16.363   8.514  14.188  1.00 14.69           C  
+ATOM    581  O   GLN A  61     -17.532   8.604  14.552  1.00 13.55           O  
+ATOM    582  CB  GLN A  61     -16.653  10.548  12.637  1.00 19.49           C  
+ATOM    583  CG  GLN A  61     -16.031  11.796  11.980  1.00 30.71           C  
+ATOM    584  CD  GLN A  61     -15.203  12.627  12.959  1.00 36.70           C  
+ATOM    585  OE1 GLN A  61     -15.341  12.589  14.170  1.00 40.08           O  
+ATOM    586  NE2 GLN A  61     -14.260  13.384  12.397  1.00 36.53           N  
+ATOM    587  H   GLN A  61     -13.853   9.505  11.941  1.00 15.00           H  
+ATOM    588 HE21 GLN A  61     -13.744  13.870  13.098  1.00 15.00           H  
+ATOM    589 HE22 GLN A  61     -14.115  13.472  11.420  1.00 15.00           H  
+ATOM    590  N   ILE A  62     -15.544   7.560  14.664  1.00 10.58           N  
+ATOM    591  CA  ILE A  62     -15.963   6.587  15.673  1.00  8.91           C  
+ATOM    592  C   ILE A  62     -15.545   6.958  17.114  1.00 12.94           C  
+ATOM    593  O   ILE A  62     -14.431   7.393  17.403  1.00 10.33           O  
+ATOM    594  CB  ILE A  62     -15.376   5.225  15.295  1.00  4.78           C  
+ATOM    595  CG1 ILE A  62     -15.670   4.782  13.852  1.00  5.50           C  
+ATOM    596  CG2 ILE A  62     -15.760   4.140  16.303  1.00  2.00           C  
+ATOM    597  CD1 ILE A  62     -17.080   4.296  13.470  1.00  6.02           C  
+ATOM    598  H   ILE A  62     -14.604   7.557  14.327  1.00 15.00           H  
+ATOM    599  N   PRO A  63     -16.523   6.806  18.041  1.00 14.35           N  
+ATOM    600  CA  PRO A  63     -16.248   7.063  19.462  1.00 11.42           C  
+ATOM    601  C   PRO A  63     -15.550   5.916  20.180  1.00 13.82           C  
+ATOM    602  O   PRO A  63     -16.004   4.771  20.218  1.00 13.36           O  
+ATOM    603  CB  PRO A  63     -17.636   7.378  20.025  1.00  7.57           C  
+ATOM    604  CG  PRO A  63     -18.554   7.567  18.809  1.00  9.23           C  
+ATOM    605  CD  PRO A  63     -17.942   6.610  17.786  1.00 14.61           C  
+ATOM    606  N   VAL A  64     -14.379   6.277  20.750  1.00 12.69           N  
+ATOM    607  CA  VAL A  64     -13.736   5.312  21.632  1.00  9.70           C  
+ATOM    608  C   VAL A  64     -13.381   5.801  23.031  1.00  8.20           C  
+ATOM    609  O   VAL A  64     -13.052   6.949  23.305  1.00  8.01           O  
+ATOM    610  CB  VAL A  64     -12.654   4.392  20.936  1.00  9.79           C  
+ATOM    611  CG1 VAL A  64     -12.700   4.364  19.396  1.00  2.00           C  
+ATOM    612  CG2 VAL A  64     -11.241   4.495  21.474  1.00 12.10           C  
+ATOM    613  H   VAL A  64     -14.000   7.170  20.528  1.00 15.00           H  
+ATOM    614  N   GLU A  65     -13.505   4.868  23.955  1.00  7.36           N  
+ATOM    615  CA  GLU A  65     -12.972   5.193  25.262  1.00  8.29           C  
+ATOM    616  C   GLU A  65     -11.712   4.464  25.650  1.00  8.72           C  
+ATOM    617  O   GLU A  65     -11.632   3.239  25.692  1.00  7.20           O  
+ATOM    618  CB  GLU A  65     -14.009   4.958  26.331  1.00 16.21           C  
+ATOM    619  CG  GLU A  65     -15.173   5.917  26.227  1.00 28.95           C  
+ATOM    620  CD  GLU A  65     -16.036   5.762  27.457  1.00 42.00           C  
+ATOM    621  OE1 GLU A  65     -15.655   6.281  28.515  1.00 41.15           O  
+ATOM    622  OE2 GLU A  65     -17.086   5.118  27.336  1.00 47.92           O  
+ATOM    623  H   GLU A  65     -13.913   3.986  23.705  1.00 15.00           H  
+ATOM    624  N   ILE A  66     -10.718   5.287  25.964  1.00 12.31           N  
+ATOM    625  CA  ILE A  66      -9.424   4.746  26.428  1.00 15.55           C  
+ATOM    626  C   ILE A  66      -9.134   5.185  27.859  1.00 17.26           C  
+ATOM    627  O   ILE A  66      -8.955   6.366  28.160  1.00 14.67           O  
+ATOM    628  CB  ILE A  66      -8.240   5.161  25.497  1.00 14.67           C  
+ATOM    629  CG1 ILE A  66      -8.601   5.198  24.012  1.00 14.16           C  
+ATOM    630  CG2 ILE A  66      -7.004   4.253  25.635  1.00 12.13           C  
+ATOM    631  CD1 ILE A  66      -7.499   5.896  23.204  1.00 12.50           C  
+ATOM    632  H   ILE A  66     -10.882   6.267  25.831  1.00 15.00           H  
+ATOM    633  N   CYS A  67      -9.142   4.196  28.776  1.00 20.80           N  
+ATOM    634  CA  CYS A  67      -8.903   4.595  30.199  1.00 24.96           C  
+ATOM    635  C   CYS A  67      -9.762   5.707  30.862  1.00 25.05           C  
+ATOM    636  O   CYS A  67      -9.280   6.561  31.606  1.00 25.64           O  
+ATOM    637  CB  CYS A  67      -7.455   5.015  30.442  1.00 24.85           C  
+ATOM    638  SG  CYS A  67      -6.469   3.587  30.789  1.00 34.14           S  
+ATOM    639  H   CYS A  67      -9.210   3.247  28.455  1.00 15.00           H  
+ATOM    640  N   GLY A  68     -11.058   5.710  30.508  1.00 22.38           N  
+ATOM    641  CA  GLY A  68     -11.856   6.851  30.987  1.00 23.78           C  
+ATOM    642  C   GLY A  68     -11.771   8.182  30.210  1.00 25.98           C  
+ATOM    643  O   GLY A  68     -12.465   9.153  30.491  1.00 30.44           O  
+ATOM    644  H   GLY A  68     -11.411   5.002  29.905  1.00 15.00           H  
+ATOM    645  N   HIS A  69     -10.906   8.176  29.182  1.00 22.38           N  
+ATOM    646  CA  HIS A  69     -10.885   9.341  28.308  1.00 19.25           C  
+ATOM    647  C   HIS A  69     -11.555   9.024  27.002  1.00 19.72           C  
+ATOM    648  O   HIS A  69     -11.320   7.998  26.375  1.00 21.73           O  
+ATOM    649  CB  HIS A  69      -9.464   9.853  28.056  1.00 20.58           C  
+ATOM    650  CG  HIS A  69      -8.777  10.135  29.370  1.00 24.61           C  
+ATOM    651  ND1 HIS A  69      -8.210   9.190  30.156  1.00 27.85           N  
+ATOM    652  CD2 HIS A  69      -8.662  11.363  30.018  1.00 25.43           C  
+ATOM    653  CE1 HIS A  69      -7.748   9.797  31.284  1.00 24.14           C  
+ATOM    654  NE2 HIS A  69      -8.034  11.130  31.196  1.00 22.87           N  
+ATOM    655  H   HIS A  69     -10.316   7.394  29.003  1.00 15.00           H  
+ATOM    656  HD1 HIS A  69      -8.149   8.233  29.977  1.00 15.00           H  
+ATOM    657  N   LYS A  70     -12.450   9.933  26.649  1.00 19.65           N  
+ATOM    658  CA  LYS A  70     -13.221   9.826  25.406  1.00 17.22           C  
+ATOM    659  C   LYS A  70     -12.507  10.406  24.163  1.00 15.83           C  
+ATOM    660  O   LYS A  70     -11.947  11.489  24.204  1.00 15.38           O  
+ATOM    661  CB  LYS A  70     -14.508  10.605  25.650  1.00 20.19           C  
+ATOM    662  CG  LYS A  70     -15.789   9.845  25.956  1.00 30.72           C  
+ATOM    663  CD  LYS A  70     -16.197   9.005  24.735  1.00 39.08           C  
+ATOM    664  CE  LYS A  70     -16.223   9.752  23.395  1.00 39.55           C  
+ATOM    665  NZ  LYS A  70     -15.774   8.786  22.393  1.00 38.04           N  
+ATOM    666  H   LYS A  70     -12.475  10.764  27.198  1.00 15.00           H  
+ATOM    667  HZ1 LYS A  70     -14.814   8.468  22.636  1.00 15.00           H  
+ATOM    668  HZ2 LYS A  70     -16.418   7.970  22.384  1.00 15.00           H  
+ATOM    669  HZ3 LYS A  70     -15.765   9.237  21.456  1.00 15.00           H  
+ATOM    670  N   ALA A  71     -12.581   9.669  23.053  1.00 14.11           N  
+ATOM    671  CA  ALA A  71     -12.049  10.164  21.785  1.00  9.65           C  
+ATOM    672  C   ALA A  71     -12.950   9.871  20.542  1.00 14.05           C  
+ATOM    673  O   ALA A  71     -13.774   8.960  20.525  1.00 17.33           O  
+ATOM    674  CB  ALA A  71     -10.691   9.503  21.588  1.00 13.01           C  
+ATOM    675  H   ALA A  71     -12.986   8.761  23.141  1.00 15.00           H  
+ATOM    676  N   ILE A  72     -12.793  10.673  19.468  1.00 12.13           N  
+ATOM    677  CA  ILE A  72     -13.614  10.476  18.259  1.00  7.59           C  
+ATOM    678  C   ILE A  72     -12.785  10.549  16.968  1.00  7.29           C  
+ATOM    679  O   ILE A  72     -12.084  11.503  16.658  1.00  7.41           O  
+ATOM    680  CB  ILE A  72     -14.848  11.451  18.212  1.00  7.82           C  
+ATOM    681  CG1 ILE A  72     -15.644  11.511  19.533  1.00  6.92           C  
+ATOM    682  CG2 ILE A  72     -15.821  11.024  17.111  1.00  2.99           C  
+ATOM    683  CD1 ILE A  72     -16.810  12.505  19.598  1.00  7.31           C  
+ATOM    684  H   ILE A  72     -12.094  11.391  19.558  1.00 15.00           H  
+ATOM    685  N   GLY A  73     -12.812   9.459  16.216  1.00  6.85           N  
+ATOM    686  CA  GLY A  73     -11.802   9.477  15.165  1.00  3.66           C  
+ATOM    687  C   GLY A  73     -11.808   8.290  14.226  1.00  5.70           C  
+ATOM    688  O   GLY A  73     -12.670   7.431  14.296  1.00  5.13           O  
+ATOM    689  H   GLY A  73     -13.337   8.653  16.494  1.00 15.00           H  
+ATOM    690  N   THR A  74     -10.814   8.304  13.326  1.00  4.83           N  
+ATOM    691  CA  THR A  74     -10.557   7.175  12.406  1.00  6.42           C  
+ATOM    692  C   THR A  74      -9.927   5.876  12.993  1.00  8.54           C  
+ATOM    693  O   THR A  74      -8.938   5.859  13.741  1.00 11.09           O  
+ATOM    694  CB  THR A  74      -9.720   7.753  11.231  1.00  9.90           C  
+ATOM    695  OG1 THR A  74     -10.423   8.883  10.688  1.00  6.69           O  
+ATOM    696  CG2 THR A  74      -9.271   6.796  10.104  1.00  9.55           C  
+ATOM    697  H   THR A  74     -10.187   9.084  13.351  1.00 15.00           H  
+ATOM    698  HG1 THR A  74     -11.146   8.537  10.185  1.00 15.00           H  
+ATOM    699  N   VAL A  75     -10.581   4.751  12.619  1.00  7.45           N  
+ATOM    700  CA  VAL A  75     -10.064   3.424  12.999  1.00  3.64           C  
+ATOM    701  C   VAL A  75     -10.002   2.529  11.798  1.00  5.50           C  
+ATOM    702  O   VAL A  75     -10.908   2.484  10.966  1.00  6.60           O  
+ATOM    703  CB  VAL A  75     -10.751   2.669  14.181  1.00  2.00           C  
+ATOM    704  CG1 VAL A  75     -10.913   3.535  15.429  1.00  2.24           C  
+ATOM    705  CG2 VAL A  75     -12.074   2.028  13.818  1.00  2.67           C  
+ATOM    706  H   VAL A  75     -11.433   4.856  12.105  1.00 15.00           H  
+ATOM    707  N   LEU A  76      -8.827   1.882  11.712  1.00  7.70           N  
+ATOM    708  CA  LEU A  76      -8.560   0.993  10.582  1.00  9.14           C  
+ATOM    709  C   LEU A  76      -8.758  -0.411  11.091  1.00  8.24           C  
+ATOM    710  O   LEU A  76      -8.180  -0.689  12.133  1.00  8.98           O  
+ATOM    711  CB  LEU A  76      -7.096   1.080  10.170  1.00 10.74           C  
+ATOM    712  CG  LEU A  76      -6.554   2.116   9.182  1.00 10.68           C  
+ATOM    713  CD1 LEU A  76      -7.371   3.382   9.044  1.00  7.60           C  
+ATOM    714  CD2 LEU A  76      -5.065   2.380   9.472  1.00  4.59           C  
+ATOM    715  H   LEU A  76      -8.164   1.978  12.458  1.00 15.00           H  
+ATOM    716  N   VAL A  77      -9.556  -1.241  10.379  1.00  5.51           N  
+ATOM    717  CA  VAL A  77      -9.612  -2.615  10.873  1.00  7.56           C  
+ATOM    718  C   VAL A  77      -9.067  -3.627   9.884  1.00 11.19           C  
+ATOM    719  O   VAL A  77      -9.292  -3.527   8.684  1.00 15.24           O  
+ATOM    720  CB  VAL A  77     -10.965  -3.018  11.575  1.00 10.81           C  
+ATOM    721  CG1 VAL A  77     -11.992  -1.869  11.789  1.00  6.89           C  
+ATOM    722  CG2 VAL A  77     -11.605  -4.314  11.072  1.00  6.45           C  
+ATOM    723  H   VAL A  77     -10.102  -0.873   9.624  1.00 15.00           H  
+ATOM    724  N   GLY A  78      -8.247  -4.550  10.439  1.00 14.31           N  
+ATOM    725  CA  GLY A  78      -7.421  -5.459   9.606  1.00 11.38           C  
+ATOM    726  C   GLY A  78      -6.549  -6.491  10.338  1.00 10.04           C  
+ATOM    727  O   GLY A  78      -6.689  -6.696  11.536  1.00 11.54           O  
+ATOM    728  H   GLY A  78      -8.172  -4.530  11.440  1.00 15.00           H  
+ATOM    729  N   PRO A  79      -5.657  -7.198   9.576  1.00 10.23           N  
+ATOM    730  CA  PRO A  79      -4.843  -8.307  10.160  1.00  8.21           C  
+ATOM    731  C   PRO A  79      -3.582  -7.953  10.985  1.00 13.23           C  
+ATOM    732  O   PRO A  79      -2.449  -8.222  10.618  1.00 21.44           O  
+ATOM    733  CB  PRO A  79      -4.516  -9.134   8.905  1.00  4.37           C  
+ATOM    734  CG  PRO A  79      -4.472  -8.118   7.757  1.00  2.00           C  
+ATOM    735  CD  PRO A  79      -5.536  -7.089   8.115  1.00  3.01           C  
+ATOM    736  N   THR A  80      -3.793  -7.352  12.147  1.00 16.55           N  
+ATOM    737  CA  THR A  80      -2.668  -6.967  13.039  1.00 14.33           C  
+ATOM    738  C   THR A  80      -2.414  -7.963  14.181  1.00 14.07           C  
+ATOM    739  O   THR A  80      -3.361  -8.591  14.627  1.00 14.05           O  
+ATOM    740  CB  THR A  80      -2.984  -5.585  13.630  1.00 10.44           C  
+ATOM    741  OG1 THR A  80      -2.027  -5.241  14.620  1.00 12.88           O  
+ATOM    742  CG2 THR A  80      -4.388  -5.503  14.223  1.00  4.82           C  
+ATOM    743  H   THR A  80      -4.756  -7.257  12.405  1.00 15.00           H  
+ATOM    744  HG1 THR A  80      -2.528  -4.947  15.384  1.00 15.00           H  
+ATOM    745  N   PRO A  81      -1.144  -8.155  14.681  1.00 14.95           N  
+ATOM    746  CA  PRO A  81      -0.988  -9.139  15.784  1.00 12.96           C  
+ATOM    747  C   PRO A  81      -1.790  -8.850  17.053  1.00 12.83           C  
+ATOM    748  O   PRO A  81      -2.404  -9.713  17.644  1.00 16.23           O  
+ATOM    749  CB  PRO A  81       0.521  -9.191  16.065  1.00  7.77           C  
+ATOM    750  CG  PRO A  81       1.178  -8.551  14.848  1.00  7.13           C  
+ATOM    751  CD  PRO A  81       0.139  -7.587  14.270  1.00 10.90           C  
+ATOM    752  N   VAL A  82      -1.736  -7.570  17.453  1.00 15.40           N  
+ATOM    753  CA  VAL A  82      -2.440  -7.017  18.624  1.00 11.41           C  
+ATOM    754  C   VAL A  82      -3.373  -5.845  18.241  1.00 10.53           C  
+ATOM    755  O   VAL A  82      -3.254  -5.294  17.142  1.00  9.57           O  
+ATOM    756  CB  VAL A  82      -1.397  -6.519  19.651  1.00  9.70           C  
+ATOM    757  CG1 VAL A  82      -0.766  -7.679  20.370  1.00  5.78           C  
+ATOM    758  CG2 VAL A  82      -0.333  -5.607  19.030  1.00 10.61           C  
+ATOM    759  H   VAL A  82      -1.252  -6.961  16.826  1.00 15.00           H  
+ATOM    760  N   ASN A  83      -4.242  -5.425  19.203  1.00  5.95           N  
+ATOM    761  CA  ASN A  83      -4.800  -4.081  18.959  1.00  3.62           C  
+ATOM    762  C   ASN A  83      -3.849  -2.918  19.265  1.00  3.68           C  
+ATOM    763  O   ASN A  83      -3.264  -2.850  20.340  1.00  6.21           O  
+ATOM    764  CB  ASN A  83      -6.103  -3.838  19.728  1.00  8.40           C  
+ATOM    765  CG  ASN A  83      -7.265  -4.688  19.236  1.00  9.86           C  
+ATOM    766  OD1 ASN A  83      -7.744  -4.560  18.129  1.00 15.78           O  
+ATOM    767  ND2 ASN A  83      -7.765  -5.557  20.102  1.00  6.89           N  
+ATOM    768  H   ASN A  83      -4.312  -5.927  20.062  1.00 15.00           H  
+ATOM    769 HD21 ASN A  83      -8.526  -6.068  19.715  1.00 15.00           H  
+ATOM    770 HD22 ASN A  83      -7.387  -5.635  21.026  1.00 15.00           H  
+ATOM    771  N   ILE A  84      -3.733  -2.018  18.281  1.00  4.44           N  
+ATOM    772  CA  ILE A  84      -2.820  -0.844  18.286  1.00  6.23           C  
+ATOM    773  C   ILE A  84      -3.530   0.548  18.348  1.00  7.54           C  
+ATOM    774  O   ILE A  84      -4.310   0.914  17.470  1.00 10.49           O  
+ATOM    775  CB  ILE A  84      -1.917  -0.949  17.005  1.00  9.16           C  
+ATOM    776  CG1 ILE A  84      -0.878  -2.065  17.074  1.00  9.46           C  
+ATOM    777  CG2 ILE A  84      -1.171   0.325  16.564  1.00  9.37           C  
+ATOM    778  CD1 ILE A  84      -0.214  -2.279  15.708  1.00 12.32           C  
+ATOM    779  H   ILE A  84      -4.302  -2.187  17.474  1.00 15.00           H  
+ATOM    780  N   ILE A  85      -3.203   1.329  19.399  1.00  6.08           N  
+ATOM    781  CA  ILE A  85      -3.549   2.761  19.382  1.00  3.83           C  
+ATOM    782  C   ILE A  85      -2.346   3.642  18.969  1.00  5.48           C  
+ATOM    783  O   ILE A  85      -1.321   3.637  19.652  1.00  4.60           O  
+ATOM    784  CB  ILE A  85      -4.078   3.263  20.743  1.00  3.28           C  
+ATOM    785  CG1 ILE A  85      -4.993   2.265  21.468  1.00  4.75           C  
+ATOM    786  CG2 ILE A  85      -4.764   4.614  20.547  1.00  2.00           C  
+ATOM    787  CD1 ILE A  85      -6.373   2.028  20.837  1.00 10.37           C  
+ATOM    788  H   ILE A  85      -2.591   0.942  20.095  1.00 15.00           H  
+ATOM    789  N   GLY A  86      -2.519   4.356  17.827  1.00  3.63           N  
+ATOM    790  CA  GLY A  86      -1.444   5.149  17.231  1.00  3.97           C  
+ATOM    791  C   GLY A  86      -1.513   6.620  17.583  1.00  6.02           C  
+ATOM    792  O   GLY A  86      -2.415   7.044  18.307  1.00 11.53           O  
+ATOM    793  H   GLY A  86      -3.436   4.323  17.425  1.00 15.00           H  
+ATOM    794  N   ARG A  87      -0.582   7.434  17.053  1.00  4.10           N  
+ATOM    795  CA  ARG A  87      -0.654   8.875  17.437  1.00  6.33           C  
+ATOM    796  C   ARG A  87      -1.987   9.709  17.268  1.00  6.34           C  
+ATOM    797  O   ARG A  87      -2.248  10.670  17.993  1.00  9.00           O  
+ATOM    798  CB  ARG A  87       0.560   9.612  16.845  1.00  4.55           C  
+ATOM    799  CG  ARG A  87       1.904   9.047  17.362  1.00 10.87           C  
+ATOM    800  CD  ARG A  87       3.062   9.100  16.353  1.00  5.39           C  
+ATOM    801  NE  ARG A  87       3.209  10.479  15.997  1.00 15.34           N  
+ATOM    802  CZ  ARG A  87       2.792  10.872  14.795  1.00 18.04           C  
+ATOM    803  NH1 ARG A  87       2.967  10.101  13.735  1.00 15.78           N  
+ATOM    804  NH2 ARG A  87       2.170  12.049  14.692  1.00 19.63           N  
+ATOM    805  H   ARG A  87       0.196   7.014  16.588  1.00 15.00           H  
+ATOM    806  HE  ARG A  87       3.259  11.156  16.730  1.00 15.00           H  
+ATOM    807 HH11 ARG A  87       3.447   9.229  13.827  1.00 15.00           H  
+ATOM    808 HH12 ARG A  87       2.619  10.390  12.845  1.00 15.00           H  
+ATOM    809 HH21 ARG A  87       2.040  12.623  15.501  1.00 15.00           H  
+ATOM    810 HH22 ARG A  87       1.829  12.357  13.805  1.00 15.00           H  
+ATOM    811  N   ASN A  88      -2.846   9.320  16.284  1.00  4.71           N  
+ATOM    812  CA  ASN A  88      -4.085  10.064  15.974  1.00  2.94           C  
+ATOM    813  C   ASN A  88      -5.100  10.221  17.134  1.00  8.33           C  
+ATOM    814  O   ASN A  88      -5.814  11.204  17.328  1.00 10.61           O  
+ATOM    815  CB  ASN A  88      -4.734   9.451  14.714  1.00  2.54           C  
+ATOM    816  CG  ASN A  88      -5.452   8.096  14.938  1.00 11.53           C  
+ATOM    817  OD1 ASN A  88      -4.939   7.098  15.437  1.00  2.94           O  
+ATOM    818  ND2 ASN A  88      -6.728   8.083  14.558  1.00 12.71           N  
+ATOM    819  H   ASN A  88      -2.520   8.580  15.694  1.00 15.00           H  
+ATOM    820 HD21 ASN A  88      -7.219   7.218  14.657  1.00 15.00           H  
+ATOM    821 HD22 ASN A  88      -7.217   8.883  14.213  1.00 15.00           H  
+ATOM    822  N   LEU A  89      -5.100   9.142  17.928  1.00  9.42           N  
+ATOM    823  CA  LEU A  89      -5.948   9.061  19.121  1.00  8.04           C  
+ATOM    824  C   LEU A  89      -5.240   9.372  20.426  1.00  5.83           C  
+ATOM    825  O   LEU A  89      -5.720  10.079  21.282  1.00 11.22           O  
+ATOM    826  CB  LEU A  89      -6.576   7.671  19.132  1.00  7.87           C  
+ATOM    827  CG  LEU A  89      -7.982   7.575  18.565  1.00  9.76           C  
+ATOM    828  CD1 LEU A  89      -8.269   8.482  17.355  1.00 13.42           C  
+ATOM    829  CD2 LEU A  89      -8.334   6.110  18.331  1.00 14.63           C  
+ATOM    830  H   LEU A  89      -4.531   8.374  17.626  1.00 15.00           H  
+ATOM    831  N   LEU A  90      -4.014   8.888  20.545  1.00  8.10           N  
+ATOM    832  CA  LEU A  90      -3.122   9.326  21.652  1.00  8.09           C  
+ATOM    833  C   LEU A  90      -2.996  10.851  21.908  1.00  8.64           C  
+ATOM    834  O   LEU A  90      -2.902  11.395  23.005  1.00  9.47           O  
+ATOM    835  CB  LEU A  90      -1.745   8.802  21.290  1.00  5.97           C  
+ATOM    836  CG  LEU A  90      -1.170   7.607  22.016  1.00  5.66           C  
+ATOM    837  CD1 LEU A  90      -2.156   6.570  22.522  1.00  4.83           C  
+ATOM    838  CD2 LEU A  90      -0.167   6.990  21.060  1.00  7.12           C  
+ATOM    839  H   LEU A  90      -3.704   8.240  19.846  1.00 15.00           H  
+ATOM    840  N   THR A  91      -2.992  11.570  20.795  1.00  9.94           N  
+ATOM    841  CA  THR A  91      -3.029  13.029  20.978  1.00  8.71           C  
+ATOM    842  C   THR A  91      -4.303  13.614  21.471  1.00 10.30           C  
+ATOM    843  O   THR A  91      -4.259  14.519  22.284  1.00 12.69           O  
+ATOM    844  CB  THR A  91      -2.729  13.810  19.729  1.00 10.12           C  
+ATOM    845  OG1 THR A  91      -3.546  13.334  18.654  1.00  9.03           O  
+ATOM    846  CG2 THR A  91      -1.237  13.795  19.403  1.00  9.48           C  
+ATOM    847  H   THR A  91      -2.949  11.127  19.899  1.00 15.00           H  
+ATOM    848  HG1 THR A  91      -3.051  12.631  18.233  1.00 15.00           H  
+ATOM    849  N   GLN A  92      -5.435  13.036  21.015  1.00  9.54           N  
+ATOM    850  CA  GLN A  92      -6.739  13.425  21.614  1.00  8.56           C  
+ATOM    851  C   GLN A  92      -6.888  13.403  23.158  1.00 10.13           C  
+ATOM    852  O   GLN A  92      -7.313  14.362  23.797  1.00 10.19           O  
+ATOM    853  CB  GLN A  92      -7.901  12.683  20.934  1.00  7.14           C  
+ATOM    854  CG  GLN A  92      -8.079  13.162  19.471  1.00  4.88           C  
+ATOM    855  CD  GLN A  92      -9.409  12.689  18.959  1.00  4.56           C  
+ATOM    856  OE1 GLN A  92     -10.324  12.409  19.699  1.00 14.03           O  
+ATOM    857  NE2 GLN A  92      -9.555  12.577  17.672  1.00  2.00           N  
+ATOM    858  H   GLN A  92      -5.340  12.385  20.263  1.00 15.00           H  
+ATOM    859 HE21 GLN A  92     -10.464  12.281  17.383  1.00 15.00           H  
+ATOM    860 HE22 GLN A  92      -8.804  12.777  17.055  1.00 15.00           H  
+ATOM    861  N   ILE A  93      -6.453  12.267  23.731  1.00  7.25           N  
+ATOM    862  CA  ILE A  93      -6.483  12.101  25.195  1.00  7.07           C  
+ATOM    863  C   ILE A  93      -5.335  12.732  26.048  1.00 11.45           C  
+ATOM    864  O   ILE A  93      -5.207  12.556  27.257  1.00 11.98           O  
+ATOM    865  CB  ILE A  93      -6.643  10.599  25.548  1.00  8.30           C  
+ATOM    866  CG1 ILE A  93      -5.341   9.820  25.286  1.00  5.63           C  
+ATOM    867  CG2 ILE A  93      -7.849   9.970  24.810  1.00  6.86           C  
+ATOM    868  CD1 ILE A  93      -5.437   8.344  25.642  1.00  6.01           C  
+ATOM    869  H   ILE A  93      -6.167  11.548  23.098  1.00 15.00           H  
+ATOM    870  N   GLY A  94      -4.464  13.486  25.366  1.00 10.82           N  
+ATOM    871  CA  GLY A  94      -3.410  14.097  26.190  1.00 12.12           C  
+ATOM    872  C   GLY A  94      -2.050  13.371  26.432  1.00 15.12           C  
+ATOM    873  O   GLY A  94      -1.236  13.833  27.223  1.00 17.26           O  
+ATOM    874  H   GLY A  94      -4.588  13.678  24.392  1.00 15.00           H  
+ATOM    875  N   CYS A  95      -1.790  12.267  25.687  1.00 14.55           N  
+ATOM    876  CA  CYS A  95      -0.471  11.597  25.822  1.00 10.81           C  
+ATOM    877  C   CYS A  95       0.838  12.258  25.319  1.00 11.73           C  
+ATOM    878  O   CYS A  95       0.949  12.839  24.228  1.00 13.70           O  
+ATOM    879  CB  CYS A  95      -0.614  10.216  25.243  1.00 12.07           C  
+ATOM    880  SG  CYS A  95       0.307   8.920  26.088  1.00 18.07           S  
+ATOM    881  H   CYS A  95      -2.463  12.031  24.988  1.00 15.00           H  
+ATOM    882  N   THR A  96       1.843  12.131  26.211  1.00  9.92           N  
+ATOM    883  CA  THR A  96       3.255  12.544  26.016  1.00  6.70           C  
+ATOM    884  C   THR A  96       4.358  11.495  26.430  1.00 11.47           C  
+ATOM    885  O   THR A  96       4.175  10.661  27.303  1.00 11.99           O  
+ATOM    886  CB  THR A  96       3.572  13.884  26.732  1.00  3.18           C  
+ATOM    887  OG1 THR A  96       3.422  13.782  28.136  1.00  2.00           O  
+ATOM    888  CG2 THR A  96       2.735  15.054  26.263  1.00  2.00           C  
+ATOM    889  H   THR A  96       1.543  11.752  27.094  1.00 15.00           H  
+ATOM    890  HG1 THR A  96       3.325  14.669  28.470  1.00 15.00           H  
+ATOM    891  N   LEU A  97       5.544  11.562  25.769  1.00 13.36           N  
+ATOM    892  CA  LEU A  97       6.781  10.866  26.209  1.00 11.73           C  
+ATOM    893  C   LEU A  97       7.766  11.692  27.122  1.00 12.03           C  
+ATOM    894  O   LEU A  97       8.091  12.842  26.868  1.00 13.10           O  
+ATOM    895  CB  LEU A  97       7.510  10.366  24.941  1.00 12.45           C  
+ATOM    896  CG  LEU A  97       7.614   8.852  24.580  1.00 12.27           C  
+ATOM    897  CD1 LEU A  97       6.313   8.199  24.173  1.00 13.18           C  
+ATOM    898  CD2 LEU A  97       8.468   8.621  23.357  1.00  9.86           C  
+ATOM    899  H   LEU A  97       5.576  12.235  25.027  1.00 15.00           H  
+ATOM    900  N   ASN A  98       8.241  11.095  28.216  1.00 12.12           N  
+ATOM    901  CA  ASN A  98       9.072  11.924  29.137  1.00 14.38           C  
+ATOM    902  C   ASN A  98      10.351  11.322  29.763  1.00 14.68           C  
+ATOM    903  O   ASN A  98      10.298  10.201  30.258  1.00 16.20           O  
+ATOM    904  CB  ASN A  98       8.278  12.403  30.337  1.00 15.85           C  
+ATOM    905  CG  ASN A  98       7.192  13.386  29.979  1.00 18.15           C  
+ATOM    906  OD1 ASN A  98       7.427  14.537  29.659  1.00 17.39           O  
+ATOM    907  ND2 ASN A  98       5.958  12.904  30.073  1.00 16.74           N  
+ATOM    908  H   ASN A  98       7.900  10.180  28.444  1.00 15.00           H  
+ATOM    909 HD21 ASN A  98       5.269  13.561  29.783  1.00 15.00           H  
+ATOM    910 HD22 ASN A  98       5.737  11.995  30.424  1.00 15.00           H  
+ATOM    911  N   PHE A  99      11.434  12.148  29.720  1.00 17.67           N  
+ATOM    912  CA  PHE A  99      12.828  12.065  30.252  1.00 12.46           C  
+ATOM    913  C   PHE A  99      13.520  13.457  30.096  1.00  7.09           C  
+ATOM    914  O   PHE A  99      14.655  13.569  29.636  0.00  8.50           O  
+ATOM    915  CB  PHE A  99      13.592  10.871  29.623  1.00  7.80           C  
+ATOM    916  CG  PHE A  99      13.829  11.100  28.161  1.00  5.94           C  
+ATOM    917  CD1 PHE A  99      12.760  11.001  27.249  1.00 12.70           C  
+ATOM    918  CD2 PHE A  99      15.119  11.457  27.715  1.00 10.34           C  
+ATOM    919  CE1 PHE A  99      12.961  11.344  25.896  1.00 13.79           C  
+ATOM    920  CE2 PHE A  99      15.334  11.813  26.366  1.00 13.69           C  
+ATOM    921  CZ  PHE A  99      14.238  11.793  25.477  1.00 16.36           C  
+ATOM    922  OXT PHE A  99      12.893  14.487  30.349  0.00  8.50           O  
+ATOM    923  H   PHE A  99      11.228  13.069  29.393  1.00 15.00           H  
+TER     924      PHE A  99                                                      
+ATOM    925  N   PRO B   1      13.587  15.375  28.006  1.00 37.18           N  
+ATOM    926  CA  PRO B   1      12.429  15.782  27.190  1.00 32.66           C  
+ATOM    927  C   PRO B   1      11.058  15.893  27.827  1.00 30.70           C  
+ATOM    928  O   PRO B   1      10.652  14.934  28.450  1.00 33.19           O  
+ATOM    929  CB  PRO B   1      12.884  16.920  26.297  1.00 32.98           C  
+ATOM    930  CG  PRO B   1      14.194  16.250  25.886  1.00 37.01           C  
+ATOM    931  CD  PRO B   1      14.771  15.729  27.210  1.00 37.71           C  
+ATOM    932  H2  PRO B   1      13.592  15.705  29.002  0.00  0.00           H  
+ATOM    933  H3  PRO B   1      13.613  14.354  28.265  0.00  0.00           H  
+ATOM    934  N   GLN B   2      10.289  16.963  27.520  1.00 25.28           N  
+ATOM    935  CA  GLN B   2       8.951  16.454  27.183  1.00 22.03           C  
+ATOM    936  C   GLN B   2       8.735  16.286  25.690  1.00 18.15           C  
+ATOM    937  O   GLN B   2       9.066  17.182  24.944  1.00 19.19           O  
+ATOM    938  CB  GLN B   2       7.858  17.317  27.754  1.00 24.59           C  
+ATOM    939  CG  GLN B   2       6.487  16.636  27.780  1.00 21.41           C  
+ATOM    940  CD  GLN B   2       5.550  17.497  28.592  1.00 23.66           C  
+ATOM    941  OE1 GLN B   2       5.147  17.232  29.715  1.00 17.87           O  
+ATOM    942  NE2 GLN B   2       5.195  18.607  27.947  1.00 25.77           N  
+ATOM    943  H   GLN B   2      10.602  17.852  27.198  1.00 15.00           H  
+ATOM    944 HE21 GLN B   2       4.611  19.180  28.515  1.00 15.00           H  
+ATOM    945 HE22 GLN B   2       5.499  18.821  27.027  1.00 15.00           H  
+ATOM    946  N   ILE B   3       8.226  15.125  25.284  1.00 14.61           N  
+ATOM    947  CA  ILE B   3       8.003  14.894  23.853  1.00 14.42           C  
+ATOM    948  C   ILE B   3       6.521  14.704  23.440  1.00 14.49           C  
+ATOM    949  O   ILE B   3       5.843  13.739  23.782  1.00 11.98           O  
+ATOM    950  CB  ILE B   3       8.908  13.730  23.358  1.00 15.82           C  
+ATOM    951  CG1 ILE B   3      10.386  13.948  23.707  1.00 17.70           C  
+ATOM    952  CG2 ILE B   3       8.805  13.509  21.839  1.00 13.84           C  
+ATOM    953  CD1 ILE B   3      11.258  12.860  23.102  1.00 16.91           C  
+ATOM    954  H   ILE B   3       8.033  14.449  25.996  1.00 15.00           H  
+ATOM    955  N   THR B   4       6.007  15.694  22.684  1.00 13.06           N  
+ATOM    956  CA  THR B   4       4.637  15.475  22.179  1.00 11.34           C  
+ATOM    957  C   THR B   4       4.485  14.733  20.868  1.00 14.26           C  
+ATOM    958  O   THR B   4       5.391  14.603  20.050  1.00 17.92           O  
+ATOM    959  CB  THR B   4       3.842  16.757  21.981  1.00 12.43           C  
+ATOM    960  OG1 THR B   4       4.477  17.558  20.973  1.00 16.86           O  
+ATOM    961  CG2 THR B   4       3.616  17.532  23.278  1.00  9.78           C  
+ATOM    962  H   THR B   4       6.612  16.409  22.331  1.00 15.00           H  
+ATOM    963  HG1 THR B   4       4.039  18.402  20.956  1.00 15.00           H  
+ATOM    964  N   LEU B   5       3.243  14.257  20.693  1.00 12.93           N  
+ATOM    965  CA  LEU B   5       2.994  13.361  19.550  1.00 10.05           C  
+ATOM    966  C   LEU B   5       2.303  13.904  18.292  1.00 10.74           C  
+ATOM    967  O   LEU B   5       1.831  13.156  17.450  1.00 13.05           O  
+ATOM    968  CB  LEU B   5       2.233  12.124  20.046  1.00 12.05           C  
+ATOM    969  CG  LEU B   5       2.952  11.008  20.841  1.00 12.23           C  
+ATOM    970  CD1 LEU B   5       4.489  11.031  20.848  1.00 11.19           C  
+ATOM    971  CD2 LEU B   5       2.307  10.783  22.180  1.00  2.39           C  
+ATOM    972  H   LEU B   5       2.596  14.322  21.450  1.00 15.00           H  
+ATOM    973  N   TRP B   6       2.245  15.249  18.159  1.00 10.83           N  
+ATOM    974  CA  TRP B   6       1.758  15.805  16.880  1.00  8.95           C  
+ATOM    975  C   TRP B   6       2.538  15.367  15.646  1.00 11.86           C  
+ATOM    976  O   TRP B   6       2.017  15.148  14.562  1.00 13.20           O  
+ATOM    977  CB  TRP B   6       1.831  17.332  16.775  1.00  9.49           C  
+ATOM    978  CG  TRP B   6       1.039  18.078  17.808  1.00  7.19           C  
+ATOM    979  CD1 TRP B   6       1.619  18.811  18.841  1.00  9.16           C  
+ATOM    980  CD2 TRP B   6      -0.391  18.196  18.006  1.00 14.14           C  
+ATOM    981  NE1 TRP B   6       0.692  19.339  19.659  1.00  7.62           N  
+ATOM    982  CE2 TRP B   6      -0.576  18.983  19.193  1.00 13.41           C  
+ATOM    983  CE3 TRP B   6      -1.528  17.737  17.295  1.00 16.58           C  
+ATOM    984  CZ2 TRP B   6      -1.887  19.274  19.659  1.00 10.89           C  
+ATOM    985  CZ3 TRP B   6      -2.827  18.052  17.761  1.00 19.55           C  
+ATOM    986  CH2 TRP B   6      -3.008  18.805  18.945  1.00 12.82           C  
+ATOM    987  H   TRP B   6       2.645  15.799  18.887  1.00 15.00           H  
+ATOM    988  HE1 TRP B   6       0.877  19.912  20.438  1.00 15.00           H  
+ATOM    989  N   LYS B   7       3.857  15.254  15.865  1.00 15.08           N  
+ATOM    990  CA  LYS B   7       4.567  14.402  14.905  1.00 14.05           C  
+ATOM    991  C   LYS B   7       5.265  13.130  15.437  1.00 10.87           C  
+ATOM    992  O   LYS B   7       5.190  12.773  16.605  1.00  8.04           O  
+ATOM    993  CB  LYS B   7       5.382  15.210  13.864  1.00 12.97           C  
+ATOM    994  CG  LYS B   7       5.922  16.586  14.221  1.00 18.22           C  
+ATOM    995  CD  LYS B   7       7.141  16.570  15.157  1.00 29.42           C  
+ATOM    996  CE  LYS B   7       7.808  17.956  15.399  1.00 36.49           C  
+ATOM    997  NZ  LYS B   7       8.467  18.487  14.174  1.00 41.16           N  
+ATOM    998  H   LYS B   7       4.258  15.573  16.719  1.00 15.00           H  
+ATOM    999  HZ1 LYS B   7       9.010  17.725  13.719  1.00 15.00           H  
+ATOM   1000  HZ2 LYS B   7       7.743  18.839  13.515  1.00 15.00           H  
+ATOM   1001  HZ3 LYS B   7       9.106  19.267  14.430  1.00 15.00           H  
+ATOM   1002  N   ARG B   8       5.941  12.438  14.502  1.00  7.83           N  
+ATOM   1003  CA  ARG B   8       6.757  11.289  14.910  1.00  6.01           C  
+ATOM   1004  C   ARG B   8       7.864  11.650  15.893  1.00  5.22           C  
+ATOM   1005  O   ARG B   8       8.538  12.670  15.755  1.00  2.00           O  
+ATOM   1006  CB  ARG B   8       7.392  10.626  13.672  1.00  8.34           C  
+ATOM   1007  CG  ARG B   8       6.440   9.877  12.721  1.00  7.25           C  
+ATOM   1008  CD  ARG B   8       7.149   9.217  11.559  1.00  4.59           C  
+ATOM   1009  NE  ARG B   8       6.209   8.432  10.750  1.00 14.38           N  
+ATOM   1010  CZ  ARG B   8       6.611   7.669   9.688  1.00 15.55           C  
+ATOM   1011  NH1 ARG B   8       7.894   7.559   9.332  1.00 16.70           N  
+ATOM   1012  NH2 ARG B   8       5.699   7.025   8.965  1.00 18.53           N  
+ATOM   1013  H   ARG B   8       5.902  12.755  13.558  1.00 15.00           H  
+ATOM   1014  HE  ARG B   8       5.228   8.480  10.936  1.00 15.00           H  
+ATOM   1015 HH11 ARG B   8       8.599   8.035   9.858  1.00 15.00           H  
+ATOM   1016 HH12 ARG B   8       8.151   7.003   8.542  1.00 15.00           H  
+ATOM   1017 HH21 ARG B   8       4.729   7.091   9.197  1.00 15.00           H  
+ATOM   1018 HH22 ARG B   8       5.993   6.478   8.181  1.00 15.00           H  
+ATOM   1019  N   PRO B   9       8.052  10.777  16.909  1.00  7.39           N  
+ATOM   1020  CA  PRO B   9       9.075  11.107  17.923  1.00  8.37           C  
+ATOM   1021  C   PRO B   9      10.507  10.656  17.556  1.00  5.80           C  
+ATOM   1022  O   PRO B   9      11.032   9.686  18.101  1.00  5.48           O  
+ATOM   1023  CB  PRO B   9       8.443  10.425  19.155  1.00  6.26           C  
+ATOM   1024  CG  PRO B   9       7.757   9.168  18.601  1.00  3.24           C  
+ATOM   1025  CD  PRO B   9       7.280   9.572  17.223  1.00  5.14           C  
+ATOM   1026  N   LEU B  10      11.099  11.404  16.586  1.00  6.45           N  
+ATOM   1027  CA  LEU B  10      12.530  11.236  16.151  1.00 10.46           C  
+ATOM   1028  C   LEU B  10      13.651  11.856  17.014  1.00 10.72           C  
+ATOM   1029  O   LEU B  10      13.723  13.054  17.210  1.00 11.17           O  
+ATOM   1030  CB  LEU B  10      12.878  11.732  14.743  1.00  7.46           C  
+ATOM   1031  CG  LEU B  10      12.299  10.972  13.559  1.00 16.13           C  
+ATOM   1032  CD1 LEU B  10      12.546   9.461  13.564  1.00 18.86           C  
+ATOM   1033  CD2 LEU B  10      10.829  11.269  13.370  1.00 23.21           C  
+ATOM   1034  H   LEU B  10      10.550  12.178  16.265  1.00 15.00           H  
+ATOM   1035  N   VAL B  11      14.543  11.008  17.521  1.00 12.29           N  
+ATOM   1036  CA  VAL B  11      15.734  11.566  18.162  1.00 12.15           C  
+ATOM   1037  C   VAL B  11      17.039  11.269  17.422  1.00 14.43           C  
+ATOM   1038  O   VAL B  11      17.126  10.470  16.493  1.00 10.98           O  
+ATOM   1039  CB  VAL B  11      15.825  11.155  19.642  1.00 14.58           C  
+ATOM   1040  CG1 VAL B  11      14.809  11.938  20.469  1.00 18.20           C  
+ATOM   1041  CG2 VAL B  11      15.703   9.641  19.871  1.00 11.13           C  
+ATOM   1042  H   VAL B  11      14.370  10.032  17.437  1.00 15.00           H  
+ATOM   1043  N   THR B  12      18.082  11.970  17.903  1.00 17.32           N  
+ATOM   1044  CA  THR B  12      19.472  11.559  17.587  1.00 16.89           C  
+ATOM   1045  C   THR B  12      20.117  10.551  18.529  1.00 15.64           C  
+ATOM   1046  O   THR B  12      20.067  10.620  19.752  1.00 17.75           O  
+ATOM   1047  CB  THR B  12      20.414  12.758  17.462  1.00 18.04           C  
+ATOM   1048  OG1 THR B  12      20.038  13.533  16.308  1.00 21.81           O  
+ATOM   1049  CG2 THR B  12      21.917  12.400  17.404  1.00 18.90           C  
+ATOM   1050  H   THR B  12      17.865  12.659  18.592  1.00 15.00           H  
+ATOM   1051  HG1 THR B  12      19.091  13.514  16.241  1.00 15.00           H  
+ATOM   1052  N   ILE B  13      20.736   9.600  17.861  1.00 15.87           N  
+ATOM   1053  CA  ILE B  13      21.551   8.582  18.500  1.00 18.13           C  
+ATOM   1054  C   ILE B  13      22.966   8.447  17.862  1.00 20.14           C  
+ATOM   1055  O   ILE B  13      23.155   8.590  16.653  1.00 22.93           O  
+ATOM   1056  CB  ILE B  13      20.781   7.241  18.489  1.00 16.33           C  
+ATOM   1057  CG1 ILE B  13      20.778   6.658  17.067  1.00 14.28           C  
+ATOM   1058  CG2 ILE B  13      19.348   7.415  19.043  1.00  7.89           C  
+ATOM   1059  CD1 ILE B  13      20.940   5.139  17.014  1.00 14.30           C  
+ATOM   1060  H   ILE B  13      20.664   9.631  16.862  1.00 15.00           H  
+ATOM   1061  N   ARG B  14      23.937   8.152  18.748  1.00 18.38           N  
+ATOM   1062  CA  ARG B  14      25.293   7.749  18.339  1.00 18.22           C  
+ATOM   1063  C   ARG B  14      25.746   6.328  18.747  1.00 19.03           C  
+ATOM   1064  O   ARG B  14      25.735   5.918  19.912  1.00 17.41           O  
+ATOM   1065  CB  ARG B  14      26.312   8.748  18.855  1.00 20.63           C  
+ATOM   1066  CG  ARG B  14      25.921  10.196  18.572  1.00 19.56           C  
+ATOM   1067  CD  ARG B  14      26.878  11.184  19.231  1.00 17.96           C  
+ATOM   1068  NE  ARG B  14      26.288  12.520  19.271  1.00 18.75           N  
+ATOM   1069  CZ  ARG B  14      26.489  13.396  18.267  1.00 17.61           C  
+ATOM   1070  NH1 ARG B  14      27.340  13.131  17.281  1.00 21.18           N  
+ATOM   1071  NH2 ARG B  14      25.818  14.542  18.261  1.00 13.12           N  
+ATOM   1072  H   ARG B  14      23.666   8.180  19.703  1.00 15.00           H  
+ATOM   1073  HE  ARG B  14      25.645  12.762  19.997  1.00 15.00           H  
+ATOM   1074 HH11 ARG B  14      27.865  12.281  17.269  1.00 15.00           H  
+ATOM   1075 HH12 ARG B  14      27.463  13.799  16.546  1.00 15.00           H  
+ATOM   1076 HH21 ARG B  14      25.170  14.740  18.995  1.00 15.00           H  
+ATOM   1077 HH22 ARG B  14      25.958  15.206  17.525  1.00 15.00           H  
+ATOM   1078  N   ILE B  15      26.136   5.587  17.692  1.00 19.14           N  
+ATOM   1079  CA  ILE B  15      26.675   4.223  17.875  1.00 20.97           C  
+ATOM   1080  C   ILE B  15      27.990   4.067  17.116  1.00 21.93           C  
+ATOM   1081  O   ILE B  15      28.096   4.437  15.946  1.00 21.67           O  
+ATOM   1082  CB  ILE B  15      25.761   3.081  17.346  1.00 21.14           C  
+ATOM   1083  CG1 ILE B  15      24.325   3.432  17.085  1.00 19.78           C  
+ATOM   1084  CG2 ILE B  15      25.817   1.794  18.173  1.00 21.67           C  
+ATOM   1085  CD1 ILE B  15      24.119   3.521  15.577  1.00 18.76           C  
+ATOM   1086  H   ILE B  15      26.065   6.047  16.803  1.00 15.00           H  
+ATOM   1087  N   GLY B  16      29.000   3.497  17.790  1.00 22.82           N  
+ATOM   1088  CA  GLY B  16      30.321   3.473  17.114  1.00 22.20           C  
+ATOM   1089  C   GLY B  16      30.974   4.847  17.146  1.00 20.60           C  
+ATOM   1090  O   GLY B  16      30.938   5.546  18.147  1.00 25.71           O  
+ATOM   1091  H   GLY B  16      28.857   3.297  18.757  1.00 15.00           H  
+ATOM   1092  N   GLY B  17      31.437   5.279  15.994  1.00 18.01           N  
+ATOM   1093  CA  GLY B  17      31.429   6.751  15.988  1.00 19.32           C  
+ATOM   1094  C   GLY B  17      30.339   7.400  15.110  1.00 23.21           C  
+ATOM   1095  O   GLY B  17      30.460   8.495  14.576  1.00 26.58           O  
+ATOM   1096  H   GLY B  17      31.595   4.698  15.200  1.00 15.00           H  
+ATOM   1097  N   GLN B  18      29.259   6.628  14.888  1.00 22.56           N  
+ATOM   1098  CA  GLN B  18      28.208   7.031  13.936  1.00 16.21           C  
+ATOM   1099  C   GLN B  18      27.054   7.865  14.457  1.00 12.18           C  
+ATOM   1100  O   GLN B  18      26.491   7.608  15.509  1.00  9.33           O  
+ATOM   1101  CB  GLN B  18      27.677   5.814  13.157  1.00 18.45           C  
+ATOM   1102  CG  GLN B  18      28.711   4.969  12.407  1.00 21.83           C  
+ATOM   1103  CD  GLN B  18      29.484   5.767  11.340  1.00 31.86           C  
+ATOM   1104  OE1 GLN B  18      29.459   5.507  10.154  1.00 36.21           O  
+ATOM   1105  NE2 GLN B  18      30.265   6.751  11.750  1.00 38.63           N  
+ATOM   1106  H   GLN B  18      29.143   5.839  15.481  1.00 15.00           H  
+ATOM   1107 HE21 GLN B  18      30.753   7.166  10.988  1.00 15.00           H  
+ATOM   1108 HE22 GLN B  18      30.409   7.077  12.678  1.00 15.00           H  
+ATOM   1109  N   LEU B  19      26.724   8.863  13.624  1.00 11.59           N  
+ATOM   1110  CA  LEU B  19      25.504   9.664  13.853  1.00 17.43           C  
+ATOM   1111  C   LEU B  19      24.278   9.189  13.058  1.00 18.33           C  
+ATOM   1112  O   LEU B  19      24.321   9.210  11.834  1.00 15.36           O  
+ATOM   1113  CB  LEU B  19      25.725  11.148  13.493  1.00 19.73           C  
+ATOM   1114  CG  LEU B  19      24.999  12.217  14.343  1.00 21.23           C  
+ATOM   1115  CD1 LEU B  19      25.361  13.624  13.837  1.00 21.44           C  
+ATOM   1116  CD2 LEU B  19      23.485  12.072  14.414  1.00 18.91           C  
+ATOM   1117  H   LEU B  19      27.278   8.994  12.808  1.00 15.00           H  
+ATOM   1118  N   LYS B  20      23.215   8.804  13.816  1.00 16.80           N  
+ATOM   1119  CA  LYS B  20      21.904   8.407  13.282  1.00 15.52           C  
+ATOM   1120  C   LYS B  20      20.676   9.181  13.812  1.00 17.36           C  
+ATOM   1121  O   LYS B  20      20.643   9.643  14.945  1.00 15.50           O  
+ATOM   1122  CB  LYS B  20      21.574   6.971  13.681  1.00 17.22           C  
+ATOM   1123  CG  LYS B  20      22.607   5.882  13.524  1.00 13.99           C  
+ATOM   1124  CD  LYS B  20      22.882   5.675  12.073  1.00 13.62           C  
+ATOM   1125  CE  LYS B  20      24.025   4.717  11.895  1.00 16.99           C  
+ATOM   1126  NZ  LYS B  20      24.484   4.868  10.504  1.00 24.02           N  
+ATOM   1127  H   LYS B  20      23.365   8.840  14.806  1.00 15.00           H  
+ATOM   1128  HZ1 LYS B  20      24.754   5.857  10.329  1.00 15.00           H  
+ATOM   1129  HZ2 LYS B  20      25.303   4.247  10.342  1.00 15.00           H  
+ATOM   1130  HZ3 LYS B  20      23.715   4.598   9.857  1.00 15.00           H  
+ATOM   1131  N   GLU B  21      19.602   9.192  12.983  1.00 20.16           N  
+ATOM   1132  CA  GLU B  21      18.268   9.421  13.598  1.00 21.51           C  
+ATOM   1133  C   GLU B  21      17.361   8.190  13.818  1.00 18.01           C  
+ATOM   1134  O   GLU B  21      17.343   7.233  13.047  1.00 18.22           O  
+ATOM   1135  CB  GLU B  21      17.480  10.520  12.888  1.00 27.81           C  
+ATOM   1136  CG  GLU B  21      17.066  10.131  11.457  1.00 39.64           C  
+ATOM   1137  CD  GLU B  21      15.964  11.031  10.886  1.00 45.64           C  
+ATOM   1138  OE1 GLU B  21      15.654  12.058  11.515  1.00 50.60           O  
+ATOM   1139  OE2 GLU B  21      15.421  10.685   9.817  1.00 42.07           O  
+ATOM   1140  H   GLU B  21      19.729   8.916  12.035  1.00 15.00           H  
+ATOM   1141  N   ALA B  22      16.616   8.230  14.925  1.00 13.80           N  
+ATOM   1142  CA  ALA B  22      15.823   7.055  15.287  1.00 11.87           C  
+ATOM   1143  C   ALA B  22      14.518   7.381  16.019  1.00 11.18           C  
+ATOM   1144  O   ALA B  22      14.447   8.415  16.662  1.00 11.74           O  
+ATOM   1145  CB  ALA B  22      16.666   6.101  16.149  1.00 10.30           C  
+ATOM   1146  H   ALA B  22      16.676   9.025  15.523  1.00 15.00           H  
+ATOM   1147  N   LEU B  23      13.514   6.468  15.921  1.00 10.61           N  
+ATOM   1148  CA  LEU B  23      12.192   6.568  16.594  1.00  9.03           C  
+ATOM   1149  C   LEU B  23      12.109   6.049  18.004  1.00  4.38           C  
+ATOM   1150  O   LEU B  23      12.334   4.875  18.258  1.00  3.93           O  
+ATOM   1151  CB  LEU B  23      11.040   5.757  15.925  1.00 14.89           C  
+ATOM   1152  CG  LEU B  23      10.386   6.220  14.622  1.00 15.84           C  
+ATOM   1153  CD1 LEU B  23       9.509   5.129  14.020  1.00 15.65           C  
+ATOM   1154  CD2 LEU B  23       9.588   7.493  14.822  1.00 18.35           C  
+ATOM   1155  H   LEU B  23      13.736   5.654  15.389  1.00 15.00           H  
+ATOM   1156  N   LEU B  24      11.672   6.936  18.895  1.00  4.41           N  
+ATOM   1157  CA  LEU B  24      11.209   6.427  20.199  1.00  5.96           C  
+ATOM   1158  C   LEU B  24       9.869   5.589  20.226  1.00  6.17           C  
+ATOM   1159  O   LEU B  24       8.750   6.062  20.072  1.00  3.94           O  
+ATOM   1160  CB  LEU B  24      11.234   7.643  21.120  1.00  9.00           C  
+ATOM   1161  CG  LEU B  24      12.381   7.678  22.141  1.00 12.19           C  
+ATOM   1162  CD1 LEU B  24      13.719   7.199  21.578  1.00  6.06           C  
+ATOM   1163  CD2 LEU B  24      12.451   9.015  22.873  1.00  5.03           C  
+ATOM   1164  H   LEU B  24      11.549   7.886  18.602  1.00 15.00           H  
+ATOM   1165  N   ASP B  25      10.009   4.262  20.364  1.00  7.45           N  
+ATOM   1166  CA  ASP B  25       8.798   3.452  20.120  1.00  7.91           C  
+ATOM   1167  C   ASP B  25       8.248   2.587  21.300  1.00  5.74           C  
+ATOM   1168  O   ASP B  25       8.641   1.467  21.562  1.00  6.02           O  
+ATOM   1169  CB  ASP B  25       9.015   2.651  18.801  1.00  9.14           C  
+ATOM   1170  CG  ASP B  25       7.778   1.925  18.308  1.00 12.45           C  
+ATOM   1171  OD1 ASP B  25       6.703   2.106  18.868  1.00 21.66           O  
+ATOM   1172  OD2 ASP B  25       7.881   1.162  17.360  1.00 11.59           O  
+ATOM   1173  H   ASP B  25      10.914   3.852  20.515  1.00 15.00           H  
+ATOM   1174  N   THR B  26       7.241   3.084  22.009  1.00  6.69           N  
+ATOM   1175  CA  THR B  26       6.714   2.258  23.143  1.00  6.27           C  
+ATOM   1176  C   THR B  26       6.004   0.933  22.778  1.00  7.34           C  
+ATOM   1177  O   THR B  26       5.793   0.036  23.578  1.00  8.88           O  
+ATOM   1178  CB  THR B  26       5.729   3.109  23.933  1.00  6.84           C  
+ATOM   1179  OG1 THR B  26       4.608   3.464  23.074  1.00  9.25           O  
+ATOM   1180  CG2 THR B  26       6.425   4.368  24.451  1.00  2.00           C  
+ATOM   1181  H   THR B  26       6.901   4.007  21.818  1.00 15.00           H  
+ATOM   1182  HG1 THR B  26       3.859   2.953  23.397  1.00 15.00           H  
+ATOM   1183  N   GLY B  27       5.656   0.858  21.478  1.00  4.35           N  
+ATOM   1184  CA  GLY B  27       5.173  -0.400  20.906  1.00  9.46           C  
+ATOM   1185  C   GLY B  27       6.203  -1.516  20.597  1.00 15.26           C  
+ATOM   1186  O   GLY B  27       5.877  -2.692  20.436  1.00 17.22           O  
+ATOM   1187  H   GLY B  27       5.801   1.683  20.945  1.00 15.00           H  
+ATOM   1188  N   ALA B  28       7.492  -1.103  20.522  1.00 14.40           N  
+ATOM   1189  CA  ALA B  28       8.551  -2.107  20.342  1.00  5.74           C  
+ATOM   1190  C   ALA B  28       9.165  -2.701  21.615  1.00  2.42           C  
+ATOM   1191  O   ALA B  28       9.669  -2.061  22.526  1.00  2.00           O  
+ATOM   1192  CB  ALA B  28       9.661  -1.568  19.447  1.00  4.25           C  
+ATOM   1193  H   ALA B  28       7.713  -0.156  20.744  1.00 15.00           H  
+ATOM   1194  N   ASP B  29       9.112  -4.029  21.619  1.00  2.74           N  
+ATOM   1195  CA  ASP B  29       9.838  -4.791  22.645  1.00  2.57           C  
+ATOM   1196  C   ASP B  29      11.373  -4.638  22.626  1.00  3.27           C  
+ATOM   1197  O   ASP B  29      12.073  -4.576  23.621  1.00  7.51           O  
+ATOM   1198  CB  ASP B  29       9.512  -6.271  22.479  1.00  5.23           C  
+ATOM   1199  CG  ASP B  29       8.133  -6.745  22.899  1.00  9.26           C  
+ATOM   1200  OD1 ASP B  29       7.455  -6.048  23.657  1.00 14.61           O  
+ATOM   1201  OD2 ASP B  29       7.756  -7.845  22.469  1.00  8.73           O  
+ATOM   1202  H   ASP B  29       8.540  -4.432  20.905  1.00 15.00           H  
+ATOM   1203  N   ASP B  30      11.861  -4.594  21.390  1.00  6.36           N  
+ATOM   1204  CA  ASP B  30      13.280  -4.652  21.055  1.00  9.02           C  
+ATOM   1205  C   ASP B  30      13.748  -3.529  20.146  1.00  8.29           C  
+ATOM   1206  O   ASP B  30      12.983  -2.852  19.483  1.00 11.43           O  
+ATOM   1207  CB  ASP B  30      13.615  -5.914  20.256  1.00 14.97           C  
+ATOM   1208  CG  ASP B  30      13.403  -7.271  20.937  1.00 16.52           C  
+ATOM   1209  OD1 ASP B  30      13.879  -7.478  22.077  1.00 13.64           O  
+ATOM   1210  OD2 ASP B  30      12.783  -8.114  20.271  1.00 16.84           O  
+ATOM   1211  H   ASP B  30      11.189  -4.560  20.656  1.00 15.00           H  
+ATOM   1212  N   THR B  31      15.069  -3.377  20.133  1.00 11.09           N  
+ATOM   1213  CA  THR B  31      15.689  -2.288  19.330  1.00 10.79           C  
+ATOM   1214  C   THR B  31      16.168  -2.748  17.969  1.00  5.57           C  
+ATOM   1215  O   THR B  31      16.972  -3.643  17.843  1.00 11.09           O  
+ATOM   1216  CB  THR B  31      16.851  -1.587  20.106  1.00  7.86           C  
+ATOM   1217  OG1 THR B  31      16.360  -0.962  21.300  1.00  3.89           O  
+ATOM   1218  CG2 THR B  31      17.629  -0.548  19.287  1.00  2.00           C  
+ATOM   1219  H   THR B  31      15.617  -4.041  20.639  1.00 15.00           H  
+ATOM   1220  HG1 THR B  31      16.103  -1.648  21.915  1.00 15.00           H  
+ATOM   1221  N   VAL B  32      15.612  -2.144  16.947  1.00  6.15           N  
+ATOM   1222  CA  VAL B  32      15.849  -2.621  15.593  1.00  6.00           C  
+ATOM   1223  C   VAL B  32      16.503  -1.559  14.738  1.00  7.16           C  
+ATOM   1224  O   VAL B  32      15.939  -0.497  14.526  1.00 12.47           O  
+ATOM   1225  CB  VAL B  32      14.518  -3.116  15.014  1.00  3.33           C  
+ATOM   1226  CG1 VAL B  32      14.578  -3.566  13.547  1.00  8.75           C  
+ATOM   1227  CG2 VAL B  32      14.063  -4.290  15.870  1.00  2.01           C  
+ATOM   1228  H   VAL B  32      15.020  -1.362  17.150  1.00 15.00           H  
+ATOM   1229  N   LEU B  33      17.741  -1.848  14.325  1.00  7.71           N  
+ATOM   1230  CA  LEU B  33      18.539  -0.837  13.600  1.00 10.06           C  
+ATOM   1231  C   LEU B  33      18.820  -1.204  12.169  1.00  9.90           C  
+ATOM   1232  O   LEU B  33      18.788  -2.357  11.795  1.00 15.88           O  
+ATOM   1233  CB  LEU B  33      19.892  -0.557  14.286  1.00 11.85           C  
+ATOM   1234  CG  LEU B  33      20.078   0.579  15.330  1.00 14.18           C  
+ATOM   1235  CD1 LEU B  33      18.852   0.924  16.195  1.00 13.47           C  
+ATOM   1236  CD2 LEU B  33      21.275   0.276  16.230  1.00 12.15           C  
+ATOM   1237  H   LEU B  33      18.087  -2.770  14.499  1.00 15.00           H  
+ATOM   1238  N   GLU B  34      19.111  -0.206  11.360  1.00 14.19           N  
+ATOM   1239  CA  GLU B  34      19.536  -0.485   9.975  1.00 16.04           C  
+ATOM   1240  C   GLU B  34      20.898  -1.177   9.727  1.00 15.98           C  
+ATOM   1241  O   GLU B  34      21.813  -1.161  10.535  1.00 15.35           O  
+ATOM   1242  CB  GLU B  34      19.605   0.826   9.249  1.00 19.39           C  
+ATOM   1243  CG  GLU B  34      20.722   1.739   9.795  1.00 26.76           C  
+ATOM   1244  CD  GLU B  34      20.801   2.877   8.814  1.00 34.63           C  
+ATOM   1245  OE1 GLU B  34      21.217   2.616   7.682  1.00 43.75           O  
+ATOM   1246  OE2 GLU B  34      20.420   3.998   9.160  1.00 32.10           O  
+ATOM   1247  H   GLU B  34      19.139   0.709  11.757  1.00 15.00           H  
+ATOM   1248  N   GLU B  35      21.037  -1.752   8.535  1.00 17.85           N  
+ATOM   1249  CA  GLU B  35      22.295  -2.452   8.201  1.00 19.01           C  
+ATOM   1250  C   GLU B  35      23.624  -1.752   8.500  1.00 20.56           C  
+ATOM   1251  O   GLU B  35      23.953  -0.712   7.941  1.00 22.63           O  
+ATOM   1252  CB  GLU B  35      22.267  -2.892   6.739  1.00 18.71           C  
+ATOM   1253  CG  GLU B  35      23.137  -4.070   6.309  1.00 25.41           C  
+ATOM   1254  CD  GLU B  35      23.127  -5.194   7.320  1.00 31.07           C  
+ATOM   1255  OE1 GLU B  35      22.065  -5.751   7.614  1.00 33.01           O  
+ATOM   1256  OE2 GLU B  35      24.211  -5.505   7.809  1.00 33.12           O  
+ATOM   1257  H   GLU B  35      20.282  -1.708   7.888  1.00 15.00           H  
+ATOM   1258  N   MET B  36      24.359  -2.401   9.417  1.00 17.85           N  
+ATOM   1259  CA  MET B  36      25.668  -1.889   9.802  1.00 16.22           C  
+ATOM   1260  C   MET B  36      26.715  -2.887  10.316  1.00 19.10           C  
+ATOM   1261  O   MET B  36      26.436  -3.975  10.790  1.00 20.28           O  
+ATOM   1262  CB  MET B  36      25.499  -0.745  10.786  1.00 18.45           C  
+ATOM   1263  CG  MET B  36      25.081  -1.138  12.201  1.00 21.13           C  
+ATOM   1264  SD  MET B  36      25.048   0.354  13.194  1.00 23.85           S  
+ATOM   1265  CE  MET B  36      23.662   1.119  12.338  1.00 23.44           C  
+ATOM   1266  H   MET B  36      23.929  -3.187   9.853  1.00 15.00           H  
+ATOM   1267  N   ASN B  37      27.986  -2.485  10.207  1.00 22.03           N  
+ATOM   1268  CA  ASN B  37      28.949  -3.438  10.791  1.00 23.18           C  
+ATOM   1269  C   ASN B  37      29.378  -3.126  12.225  1.00 19.96           C  
+ATOM   1270  O   ASN B  37      29.725  -2.007  12.566  1.00 20.91           O  
+ATOM   1271  CB  ASN B  37      30.132  -3.676   9.826  1.00 27.49           C  
+ATOM   1272  CG  ASN B  37      30.702  -5.077  10.023  1.00 35.24           C  
+ATOM   1273  OD1 ASN B  37      30.397  -5.788  10.963  1.00 41.93           O  
+ATOM   1274  ND2 ASN B  37      31.570  -5.480   9.113  1.00 36.98           N  
+ATOM   1275  H   ASN B  37      28.195  -1.569   9.874  1.00 15.00           H  
+ATOM   1276 HD21 ASN B  37      31.921  -6.393   9.305  1.00 15.00           H  
+ATOM   1277 HD22 ASN B  37      31.883  -4.926   8.350  1.00 15.00           H  
+ATOM   1278  N   LEU B  38      29.309  -4.142  13.064  1.00 16.38           N  
+ATOM   1279  CA  LEU B  38      29.572  -3.902  14.486  1.00 13.73           C  
+ATOM   1280  C   LEU B  38      30.672  -4.815  15.041  1.00 16.59           C  
+ATOM   1281  O   LEU B  38      30.881  -5.966  14.639  1.00 18.31           O  
+ATOM   1282  CB  LEU B  38      28.261  -4.104  15.252  1.00  8.78           C  
+ATOM   1283  CG  LEU B  38      27.534  -2.931  15.893  1.00  8.20           C  
+ATOM   1284  CD1 LEU B  38      27.680  -1.620  15.152  1.00  6.79           C  
+ATOM   1285  CD2 LEU B  38      26.049  -3.255  16.082  1.00  9.67           C  
+ATOM   1286  H   LEU B  38      29.106  -5.046  12.686  1.00 15.00           H  
+ATOM   1287  N   PRO B  39      31.437  -4.284  16.011  1.00 16.54           N  
+ATOM   1288  CA  PRO B  39      32.392  -5.211  16.638  1.00 16.80           C  
+ATOM   1289  C   PRO B  39      31.710  -6.381  17.333  1.00 18.98           C  
+ATOM   1290  O   PRO B  39      30.861  -6.185  18.187  1.00 23.65           O  
+ATOM   1291  CB  PRO B  39      33.194  -4.307  17.571  1.00 11.55           C  
+ATOM   1292  CG  PRO B  39      32.285  -3.098  17.816  1.00 18.60           C  
+ATOM   1293  CD  PRO B  39      31.499  -2.919  16.509  1.00 15.25           C  
+ATOM   1294  N   GLY B  40      32.112  -7.602  16.940  1.00 19.65           N  
+ATOM   1295  CA  GLY B  40      31.768  -8.774  17.771  1.00 19.46           C  
+ATOM   1296  C   GLY B  40      31.086 -10.008  17.131  1.00 19.70           C  
+ATOM   1297  O   GLY B  40      30.880 -10.132  15.928  1.00 16.77           O  
+ATOM   1298  H   GLY B  40      32.609  -7.655  16.081  1.00 15.00           H  
+ATOM   1299  N   LYS B  41      30.735 -10.942  18.032  1.00 22.02           N  
+ATOM   1300  CA  LYS B  41      29.912 -12.108  17.617  1.00 23.82           C  
+ATOM   1301  C   LYS B  41      28.393 -11.915  17.692  1.00 21.29           C  
+ATOM   1302  O   LYS B  41      27.859 -11.242  18.567  1.00 25.33           O  
+ATOM   1303  CB  LYS B  41      30.291 -13.337  18.450  1.00 28.74           C  
+ATOM   1304  CG  LYS B  41      31.518 -14.026  17.845  1.00 36.82           C  
+ATOM   1305  CD  LYS B  41      32.275 -14.891  18.859  1.00 43.84           C  
+ATOM   1306  CE  LYS B  41      33.584 -15.475  18.292  1.00 50.21           C  
+ATOM   1307  NZ  LYS B  41      34.272 -16.305  19.307  1.00 53.29           N  
+ATOM   1308  H   LYS B  41      30.884 -10.710  18.991  1.00 15.00           H  
+ATOM   1309  HZ1 LYS B  41      34.471 -15.730  20.151  1.00 15.00           H  
+ATOM   1310  HZ2 LYS B  41      33.664 -17.106  19.573  1.00 15.00           H  
+ATOM   1311  HZ3 LYS B  41      35.165 -16.665  18.913  1.00 15.00           H  
+ATOM   1312  N   TRP B  42      27.716 -12.539  16.733  1.00 17.46           N  
+ATOM   1313  CA  TRP B  42      26.251 -12.403  16.649  1.00 13.49           C  
+ATOM   1314  C   TRP B  42      25.510 -13.703  16.324  1.00 12.15           C  
+ATOM   1315  O   TRP B  42      26.051 -14.654  15.782  1.00 14.95           O  
+ATOM   1316  CB  TRP B  42      25.920 -11.301  15.634  1.00 12.14           C  
+ATOM   1317  CG  TRP B  42      26.433 -11.709  14.276  1.00 13.33           C  
+ATOM   1318  CD1 TRP B  42      27.694 -11.399  13.751  1.00 11.85           C  
+ATOM   1319  CD2 TRP B  42      25.816 -12.577  13.295  1.00 13.96           C  
+ATOM   1320  NE1 TRP B  42      27.895 -12.010  12.555  1.00 15.10           N  
+ATOM   1321  CE2 TRP B  42      26.761 -12.752  12.231  1.00 16.59           C  
+ATOM   1322  CE3 TRP B  42      24.574 -13.230  13.225  1.00 15.64           C  
+ATOM   1323  CZ2 TRP B  42      26.437 -13.571  11.121  1.00 13.61           C  
+ATOM   1324  CZ3 TRP B  42      24.267 -14.045  12.116  1.00 15.99           C  
+ATOM   1325  CH2 TRP B  42      25.190 -14.212  11.063  1.00 13.09           C  
+ATOM   1326  H   TRP B  42      28.224 -13.083  16.070  1.00 15.00           H  
+ATOM   1327  HE1 TRP B  42      28.703 -11.932  12.009  1.00 15.00           H  
+ATOM   1328  N   LYS B  43      24.230 -13.726  16.645  1.00 14.76           N  
+ATOM   1329  CA  LYS B  43      23.372 -14.840  16.156  1.00 15.01           C  
+ATOM   1330  C   LYS B  43      22.199 -14.340  15.321  1.00 11.60           C  
+ATOM   1331  O   LYS B  43      21.748 -13.221  15.518  1.00  8.57           O  
+ATOM   1332  CB  LYS B  43      22.767 -15.644  17.315  1.00 16.41           C  
+ATOM   1333  CG  LYS B  43      23.607 -15.698  18.598  1.00 25.64           C  
+ATOM   1334  CD  LYS B  43      22.793 -16.192  19.807  1.00 30.49           C  
+ATOM   1335  CE  LYS B  43      23.348 -15.681  21.147  1.00 36.04           C  
+ATOM   1336  NZ  LYS B  43      22.471 -16.056  22.271  1.00 38.16           N  
+ATOM   1337  H   LYS B  43      23.865 -12.950  17.161  1.00 15.00           H  
+ATOM   1338  HZ1 LYS B  43      22.222 -17.062  22.183  1.00 15.00           H  
+ATOM   1339  HZ2 LYS B  43      22.986 -15.906  23.162  1.00 15.00           H  
+ATOM   1340  HZ3 LYS B  43      21.605 -15.481  22.263  1.00 15.00           H  
+ATOM   1341  N   PRO B  44      21.685 -15.153  14.386  1.00 11.50           N  
+ATOM   1342  CA  PRO B  44      20.414 -14.773  13.752  1.00 10.15           C  
+ATOM   1343  C   PRO B  44      19.083 -15.026  14.525  1.00 14.71           C  
+ATOM   1344  O   PRO B  44      18.892 -15.789  15.474  1.00 15.94           O  
+ATOM   1345  CB  PRO B  44      20.520 -15.507  12.434  1.00  7.39           C  
+ATOM   1346  CG  PRO B  44      21.262 -16.797  12.740  1.00 10.30           C  
+ATOM   1347  CD  PRO B  44      22.250 -16.379  13.839  1.00 15.80           C  
+ATOM   1348  N   LYS B  45      18.106 -14.284  14.016  1.00 14.12           N  
+ATOM   1349  CA  LYS B  45      16.794 -14.321  14.642  1.00  7.59           C  
+ATOM   1350  C   LYS B  45      15.674 -14.033  13.602  1.00 10.68           C  
+ATOM   1351  O   LYS B  45      15.874 -13.253  12.677  1.00 13.93           O  
+ATOM   1352  CB  LYS B  45      16.948 -13.268  15.700  1.00  2.27           C  
+ATOM   1353  CG  LYS B  45      16.151 -13.533  16.934  1.00 10.10           C  
+ATOM   1354  CD  LYS B  45      15.901 -12.228  17.660  1.00 13.52           C  
+ATOM   1355  CE  LYS B  45      14.845 -12.483  18.738  1.00 22.70           C  
+ATOM   1356  NZ  LYS B  45      14.288 -11.214  19.244  1.00 24.26           N  
+ATOM   1357  H   LYS B  45      18.350 -13.597  13.327  1.00 15.00           H  
+ATOM   1358  HZ1 LYS B  45      13.969 -10.630  18.445  1.00 15.00           H  
+ATOM   1359  HZ2 LYS B  45      13.480 -11.422  19.864  1.00 15.00           H  
+ATOM   1360  HZ3 LYS B  45      15.017 -10.705  19.784  1.00 15.00           H  
+ATOM   1361  N   MET B  46      14.490 -14.663  13.752  1.00 15.78           N  
+ATOM   1362  CA  MET B  46      13.281 -14.132  13.037  1.00 13.78           C  
+ATOM   1363  C   MET B  46      12.336 -13.203  13.877  1.00 11.68           C  
+ATOM   1364  O   MET B  46      11.738 -13.624  14.856  1.00 11.56           O  
+ATOM   1365  CB  MET B  46      12.405 -15.249  12.457  1.00  7.23           C  
+ATOM   1366  CG  MET B  46      13.121 -16.153  11.481  1.00 10.18           C  
+ATOM   1367  SD  MET B  46      13.485 -15.302   9.972  1.00 15.69           S  
+ATOM   1368  CE  MET B  46      11.863 -15.290   9.206  1.00  8.69           C  
+ATOM   1369  H   MET B  46      14.423 -15.366  14.457  1.00 15.00           H  
+ATOM   1370  N   ILE B  47      12.207 -11.923  13.471  1.00 11.05           N  
+ATOM   1371  CA  ILE B  47      11.224 -11.056  14.153  1.00  8.18           C  
+ATOM   1372  C   ILE B  47      10.063 -10.567  13.256  1.00  6.17           C  
+ATOM   1373  O   ILE B  47      10.203 -10.268  12.071  1.00  4.21           O  
+ATOM   1374  CB  ILE B  47      11.868  -9.870  14.915  1.00  6.47           C  
+ATOM   1375  CG1 ILE B  47      12.676  -8.934  14.035  1.00  8.49           C  
+ATOM   1376  CG2 ILE B  47      12.748 -10.294  16.084  1.00  2.00           C  
+ATOM   1377  CD1 ILE B  47      12.795  -7.565  14.730  1.00  7.40           C  
+ATOM   1378  H   ILE B  47      12.692 -11.654  12.636  1.00 15.00           H  
+ATOM   1379  N   GLY B  48       8.867 -10.542  13.860  1.00  7.20           N  
+ATOM   1380  CA  GLY B  48       7.681 -10.220  13.032  1.00  8.57           C  
+ATOM   1381  C   GLY B  48       6.758  -9.082  13.466  1.00  9.75           C  
+ATOM   1382  O   GLY B  48       6.748  -8.612  14.598  1.00  8.98           O  
+ATOM   1383  H   GLY B  48       8.821 -10.741  14.834  1.00 15.00           H  
+ATOM   1384  N   GLY B  49       5.941  -8.656  12.514  1.00 13.64           N  
+ATOM   1385  CA  GLY B  49       4.937  -7.642  12.885  1.00 12.84           C  
+ATOM   1386  C   GLY B  49       4.027  -7.270  11.734  1.00 15.22           C  
+ATOM   1387  O   GLY B  49       3.748  -8.129  10.915  1.00 18.27           O  
+ATOM   1388  H   GLY B  49       5.989  -9.057  11.606  1.00 15.00           H  
+ATOM   1389  N   ILE B  50       3.573  -6.002  11.639  1.00 13.68           N  
+ATOM   1390  CA  ILE B  50       2.706  -5.646  10.491  1.00 11.58           C  
+ATOM   1391  C   ILE B  50       3.278  -6.090   9.113  1.00 13.86           C  
+ATOM   1392  O   ILE B  50       4.400  -5.782   8.730  1.00 20.94           O  
+ATOM   1393  CB  ILE B  50       2.409  -4.126  10.524  1.00 10.42           C  
+ATOM   1394  CG1 ILE B  50       1.846  -3.670  11.872  1.00  7.91           C  
+ATOM   1395  CG2 ILE B  50       1.502  -3.590   9.395  1.00  2.54           C  
+ATOM   1396  CD1 ILE B  50       0.604  -4.431  12.287  1.00  8.46           C  
+ATOM   1397  H   ILE B  50       3.886  -5.334  12.323  1.00 15.00           H  
+ATOM   1398  N   GLY B  51       2.506  -6.887   8.376  1.00 12.85           N  
+ATOM   1399  CA  GLY B  51       3.070  -7.232   7.062  1.00 11.85           C  
+ATOM   1400  C   GLY B  51       3.804  -8.561   7.004  1.00 11.64           C  
+ATOM   1401  O   GLY B  51       3.910  -9.207   5.975  1.00 13.97           O  
+ATOM   1402  H   GLY B  51       1.636  -7.226   8.725  1.00 15.00           H  
+ATOM   1403  N   GLY B  52       4.281  -8.956   8.192  1.00 10.16           N  
+ATOM   1404  CA  GLY B  52       5.063 -10.188   8.325  1.00  8.77           C  
+ATOM   1405  C   GLY B  52       6.412 -10.082   9.085  1.00 10.56           C  
+ATOM   1406  O   GLY B  52       6.637  -9.230   9.933  1.00 11.23           O  
+ATOM   1407  H   GLY B  52       4.104  -8.383   8.992  1.00 15.00           H  
+ATOM   1408  N   PHE B  53       7.281 -11.045   8.747  1.00 11.07           N  
+ATOM   1409  CA  PHE B  53       8.617 -11.307   9.317  1.00 11.70           C  
+ATOM   1410  C   PHE B  53       9.829 -10.842   8.488  1.00 15.80           C  
+ATOM   1411  O   PHE B  53       9.897 -11.013   7.274  1.00 18.07           O  
+ATOM   1412  CB  PHE B  53       8.808 -12.806   9.572  1.00  4.31           C  
+ATOM   1413  CG  PHE B  53       8.086 -13.211  10.823  1.00  4.87           C  
+ATOM   1414  CD1 PHE B  53       6.707 -13.481  10.761  1.00  6.81           C  
+ATOM   1415  CD2 PHE B  53       8.807 -13.338  12.023  1.00  2.00           C  
+ATOM   1416  CE1 PHE B  53       6.043 -13.950  11.908  1.00 10.37           C  
+ATOM   1417  CE2 PHE B  53       8.152 -13.838  13.157  1.00  4.35           C  
+ATOM   1418  CZ  PHE B  53       6.780 -14.160  13.088  1.00  4.36           C  
+ATOM   1419  H   PHE B  53       6.973 -11.592   7.970  1.00 15.00           H  
+ATOM   1420  N   ILE B  54      10.807 -10.278   9.234  1.00 16.52           N  
+ATOM   1421  CA  ILE B  54      12.170 -10.098   8.704  1.00 10.33           C  
+ATOM   1422  C   ILE B  54      13.260 -10.938   9.408  1.00  9.77           C  
+ATOM   1423  O   ILE B  54      13.132 -11.362  10.558  1.00  7.99           O  
+ATOM   1424  CB  ILE B  54      12.572  -8.613   8.634  1.00  6.25           C  
+ATOM   1425  CG1 ILE B  54      12.653  -7.928  10.004  1.00  9.81           C  
+ATOM   1426  CG2 ILE B  54      11.639  -7.857   7.703  1.00  2.00           C  
+ATOM   1427  CD1 ILE B  54      13.384  -6.579   9.991  1.00  2.88           C  
+ATOM   1428  H   ILE B  54      10.591 -10.082  10.192  1.00 15.00           H  
+ATOM   1429  N   LYS B  55      14.367 -11.147   8.652  1.00 10.99           N  
+ATOM   1430  CA  LYS B  55      15.595 -11.645   9.329  1.00 10.11           C  
+ATOM   1431  C   LYS B  55      16.630 -10.591   9.723  1.00  5.92           C  
+ATOM   1432  O   LYS B  55      16.878  -9.611   9.044  1.00  6.28           O  
+ATOM   1433  CB  LYS B  55      16.267 -12.792   8.562  1.00 12.08           C  
+ATOM   1434  CG  LYS B  55      17.209 -13.621   9.428  1.00 18.95           C  
+ATOM   1435  CD  LYS B  55      17.995 -14.639   8.595  1.00 26.21           C  
+ATOM   1436  CE  LYS B  55      19.344 -14.978   9.238  1.00 30.94           C  
+ATOM   1437  NZ  LYS B  55      20.154 -15.900   8.409  1.00 35.50           N  
+ATOM   1438  H   LYS B  55      14.363 -10.794   7.720  1.00 15.00           H  
+ATOM   1439  HZ1 LYS B  55      19.567 -16.713   8.131  1.00 15.00           H  
+ATOM   1440  HZ2 LYS B  55      20.484 -15.400   7.560  1.00 15.00           H  
+ATOM   1441  HZ3 LYS B  55      20.969 -16.233   8.962  1.00 15.00           H  
+ATOM   1442  N   VAL B  56      17.170 -10.858  10.902  1.00  8.08           N  
+ATOM   1443  CA  VAL B  56      17.925  -9.967  11.800  1.00  8.36           C  
+ATOM   1444  C   VAL B  56      19.180 -10.675  12.405  1.00  9.26           C  
+ATOM   1445  O   VAL B  56      19.237 -11.905  12.504  1.00 10.25           O  
+ATOM   1446  CB  VAL B  56      16.825  -9.604  12.832  1.00 11.67           C  
+ATOM   1447  CG1 VAL B  56      17.084  -9.976  14.294  1.00 12.60           C  
+ATOM   1448  CG2 VAL B  56      16.255  -8.214  12.568  1.00 14.41           C  
+ATOM   1449  H   VAL B  56      16.866 -11.733  11.281  1.00 15.00           H  
+ATOM   1450  N   ARG B  57      20.168  -9.866  12.832  1.00  8.70           N  
+ATOM   1451  CA  ARG B  57      21.337 -10.349  13.610  1.00 10.33           C  
+ATOM   1452  C   ARG B  57      21.395  -9.718  14.992  1.00 10.16           C  
+ATOM   1453  O   ARG B  57      21.362  -8.504  15.149  1.00  9.24           O  
+ATOM   1454  CB  ARG B  57      22.727 -10.090  12.937  1.00  8.35           C  
+ATOM   1455  CG  ARG B  57      22.713 -10.404  11.425  1.00 13.65           C  
+ATOM   1456  CD  ARG B  57      24.024 -10.465  10.619  1.00 11.84           C  
+ATOM   1457  NE  ARG B  57      24.804  -9.225  10.674  1.00 16.18           N  
+ATOM   1458  CZ  ARG B  57      24.649  -8.242   9.749  1.00 22.99           C  
+ATOM   1459  NH1 ARG B  57      23.787  -8.366   8.737  1.00 24.07           N  
+ATOM   1460  NH2 ARG B  57      25.371  -7.121   9.840  1.00 19.42           N  
+ATOM   1461  H   ARG B  57      20.044  -8.904  12.610  1.00 15.00           H  
+ATOM   1462  HE  ARG B  57      25.451  -9.064  11.420  1.00 15.00           H  
+ATOM   1463 HH11 ARG B  57      23.234  -9.194   8.644  1.00 15.00           H  
+ATOM   1464 HH12 ARG B  57      23.691  -7.628   8.068  1.00 15.00           H  
+ATOM   1465 HH21 ARG B  57      26.017  -7.011  10.597  1.00 15.00           H  
+ATOM   1466 HH22 ARG B  57      25.270  -6.397   9.158  1.00 15.00           H  
+ATOM   1467  N   GLN B  58      21.486 -10.570  15.988  1.00  7.03           N  
+ATOM   1468  CA  GLN B  58      21.592 -10.082  17.357  1.00 10.22           C  
+ATOM   1469  C   GLN B  58      22.996  -9.771  17.916  1.00 13.31           C  
+ATOM   1470  O   GLN B  58      23.802 -10.678  18.113  1.00 16.89           O  
+ATOM   1471  CB  GLN B  58      20.886 -11.120  18.237  1.00 12.64           C  
+ATOM   1472  CG  GLN B  58      21.070 -10.886  19.729  1.00 17.77           C  
+ATOM   1473  CD  GLN B  58      20.058 -11.736  20.440  1.00 25.70           C  
+ATOM   1474  OE1 GLN B  58      19.913 -12.907  20.192  1.00 33.64           O  
+ATOM   1475  NE2 GLN B  58      19.283 -11.126  21.315  1.00 30.17           N  
+ATOM   1476  H   GLN B  58      21.408 -11.533  15.773  1.00 15.00           H  
+ATOM   1477 HE21 GLN B  58      18.621 -11.771  21.684  1.00 15.00           H  
+ATOM   1478 HE22 GLN B  58      19.338 -10.167  21.559  1.00 15.00           H  
+ATOM   1479  N   TYR B  59      23.236  -8.475  18.241  1.00 11.16           N  
+ATOM   1480  CA  TYR B  59      24.436  -8.173  19.042  1.00  7.33           C  
+ATOM   1481  C   TYR B  59      24.160  -7.804  20.484  1.00  7.47           C  
+ATOM   1482  O   TYR B  59      23.241  -7.060  20.840  1.00 10.58           O  
+ATOM   1483  CB  TYR B  59      25.371  -7.105  18.436  1.00  4.61           C  
+ATOM   1484  CG  TYR B  59      25.778  -7.327  16.992  1.00  2.00           C  
+ATOM   1485  CD1 TYR B  59      24.840  -7.147  15.954  1.00  3.44           C  
+ATOM   1486  CD2 TYR B  59      27.113  -7.657  16.698  1.00  2.40           C  
+ATOM   1487  CE1 TYR B  59      25.261  -7.249  14.608  1.00  7.27           C  
+ATOM   1488  CE2 TYR B  59      27.540  -7.767  15.353  1.00  2.54           C  
+ATOM   1489  CZ  TYR B  59      26.618  -7.530  14.311  1.00  7.43           C  
+ATOM   1490  OH  TYR B  59      27.042  -7.529  12.985  1.00 11.55           O  
+ATOM   1491  H   TYR B  59      22.548  -7.789  17.999  1.00 15.00           H  
+ATOM   1492  HH  TYR B  59      27.983  -7.657  12.954  1.00 15.00           H  
+ATOM   1493  N   ASP B  60      25.010  -8.383  21.321  1.00  5.52           N  
+ATOM   1494  CA  ASP B  60      24.952  -8.043  22.752  1.00 11.07           C  
+ATOM   1495  C   ASP B  60      25.991  -7.060  23.263  1.00 13.43           C  
+ATOM   1496  O   ASP B  60      27.047  -6.935  22.676  1.00 20.73           O  
+ATOM   1497  CB  ASP B  60      25.082  -9.282  23.617  1.00 15.28           C  
+ATOM   1498  CG  ASP B  60      23.954 -10.241  23.296  1.00 18.44           C  
+ATOM   1499  OD1 ASP B  60      22.860  -9.744  23.015  1.00 16.85           O  
+ATOM   1500  OD2 ASP B  60      24.181 -11.465  23.320  1.00 19.95           O  
+ATOM   1501  H   ASP B  60      25.741  -8.939  20.927  1.00 15.00           H  
+ATOM   1502  N   GLN B  61      25.680  -6.359  24.359  1.00 11.99           N  
+ATOM   1503  CA  GLN B  61      26.655  -5.387  24.929  1.00 14.03           C  
+ATOM   1504  C   GLN B  61      27.100  -4.131  24.148  1.00 12.65           C  
+ATOM   1505  O   GLN B  61      28.092  -3.460  24.385  1.00  9.03           O  
+ATOM   1506  CB  GLN B  61      27.843  -6.114  25.593  1.00 24.34           C  
+ATOM   1507  CG  GLN B  61      27.531  -6.962  26.835  1.00 35.39           C  
+ATOM   1508  CD  GLN B  61      26.983  -6.063  27.946  1.00 47.74           C  
+ATOM   1509  OE1 GLN B  61      26.140  -5.195  27.786  1.00 51.02           O  
+ATOM   1510  NE2 GLN B  61      27.471  -6.306  29.148  1.00 55.07           N  
+ATOM   1511  H   GLN B  61      24.795  -6.513  24.791  1.00 15.00           H  
+ATOM   1512 HE21 GLN B  61      27.031  -5.678  29.788  1.00 15.00           H  
+ATOM   1513 HE22 GLN B  61      28.160  -6.986  29.364  1.00 15.00           H  
+ATOM   1514  N   ILE B  62      26.251  -3.796  23.179  1.00 15.70           N  
+ATOM   1515  CA  ILE B  62      26.481  -2.555  22.443  1.00 12.03           C  
+ATOM   1516  C   ILE B  62      26.180  -1.354  23.300  1.00 14.39           C  
+ATOM   1517  O   ILE B  62      25.092  -1.272  23.856  1.00 12.23           O  
+ATOM   1518  CB  ILE B  62      25.600  -2.457  21.182  1.00  5.49           C  
+ATOM   1519  CG1 ILE B  62      25.559  -3.776  20.432  1.00  5.59           C  
+ATOM   1520  CG2 ILE B  62      26.128  -1.327  20.278  1.00  3.31           C  
+ATOM   1521  CD1 ILE B  62      26.921  -4.324  19.958  1.00  7.41           C  
+ATOM   1522  H   ILE B  62      25.381  -4.278  23.102  1.00 15.00           H  
+ATOM   1523  N   PRO B  63      27.164  -0.428  23.385  1.00 15.61           N  
+ATOM   1524  CA  PRO B  63      26.906   0.898  23.941  1.00 13.48           C  
+ATOM   1525  C   PRO B  63      26.293   1.795  22.909  1.00 13.82           C  
+ATOM   1526  O   PRO B  63      26.734   1.853  21.766  1.00 15.11           O  
+ATOM   1527  CB  PRO B  63      28.303   1.391  24.340  1.00 14.26           C  
+ATOM   1528  CG  PRO B  63      29.197   0.154  24.279  1.00 19.67           C  
+ATOM   1529  CD  PRO B  63      28.572  -0.618  23.111  1.00 19.48           C  
+ATOM   1530  N   VAL B  64      25.233   2.488  23.357  1.00 14.77           N  
+ATOM   1531  CA  VAL B  64      24.634   3.508  22.485  1.00 13.40           C  
+ATOM   1532  C   VAL B  64      24.339   4.803  23.230  1.00 15.46           C  
+ATOM   1533  O   VAL B  64      23.944   4.810  24.387  1.00 16.60           O  
+ATOM   1534  CB  VAL B  64      23.501   2.988  21.503  1.00 11.21           C  
+ATOM   1535  CG1 VAL B  64      22.926   1.611  21.779  1.00  3.55           C  
+ATOM   1536  CG2 VAL B  64      22.439   4.014  21.112  1.00  8.00           C  
+ATOM   1537  H   VAL B  64      24.918   2.327  24.293  1.00 15.00           H  
+ATOM   1538  N   GLU B  65      24.606   5.911  22.539  1.00 16.43           N  
+ATOM   1539  CA  GLU B  65      24.175   7.152  23.161  1.00 18.66           C  
+ATOM   1540  C   GLU B  65      22.979   7.838  22.511  1.00 19.98           C  
+ATOM   1541  O   GLU B  65      22.969   8.218  21.351  1.00 20.05           O  
+ATOM   1542  CB  GLU B  65      25.336   8.115  23.378  1.00 21.70           C  
+ATOM   1543  CG  GLU B  65      24.919   9.208  24.341  1.00 29.65           C  
+ATOM   1544  CD  GLU B  65      26.083  10.070  24.736  1.00 36.74           C  
+ATOM   1545  OE1 GLU B  65      26.320  11.055  24.038  1.00 38.38           O  
+ATOM   1546  OE2 GLU B  65      26.723   9.772  25.754  1.00 42.36           O  
+ATOM   1547  H   GLU B  65      25.013   5.841  21.629  1.00 15.00           H  
+ATOM   1548  N   ILE B  66      21.940   7.962  23.333  1.00 18.67           N  
+ATOM   1549  CA  ILE B  66      20.655   8.450  22.838  1.00 21.20           C  
+ATOM   1550  C   ILE B  66      20.204   9.728  23.515  1.00 22.01           C  
+ATOM   1551  O   ILE B  66      20.030   9.800  24.731  1.00 17.93           O  
+ATOM   1552  CB  ILE B  66      19.633   7.322  22.954  1.00 29.17           C  
+ATOM   1553  CG1 ILE B  66      18.184   7.765  22.953  1.00 29.67           C  
+ATOM   1554  CG2 ILE B  66      19.883   6.414  24.176  1.00 36.07           C  
+ATOM   1555  CD1 ILE B  66      17.378   6.470  22.919  1.00 37.39           C  
+ATOM   1556  H   ILE B  66      22.084   7.662  24.277  1.00 15.00           H  
+ATOM   1557  N   CYS B  67      20.130  10.773  22.653  1.00 21.67           N  
+ATOM   1558  CA  CYS B  67      19.868  12.129  23.183  1.00 24.86           C  
+ATOM   1559  C   CYS B  67      20.683  12.628  24.398  1.00 27.18           C  
+ATOM   1560  O   CYS B  67      20.158  13.217  25.331  1.00 32.07           O  
+ATOM   1561  CB  CYS B  67      18.379  12.323  23.536  1.00 26.01           C  
+ATOM   1562  SG  CYS B  67      17.441  13.262  22.312  1.00 31.34           S  
+ATOM   1563  H   CYS B  67      20.189  10.569  21.672  1.00 15.00           H  
+ATOM   1564  N   GLY B  68      21.999  12.356  24.407  1.00 25.32           N  
+ATOM   1565  CA  GLY B  68      22.716  12.679  25.663  1.00 19.59           C  
+ATOM   1566  C   GLY B  68      22.794  11.604  26.757  1.00 19.67           C  
+ATOM   1567  O   GLY B  68      23.457  11.726  27.772  1.00 20.47           O  
+ATOM   1568  H   GLY B  68      22.406  11.891  23.626  1.00 15.00           H  
+ATOM   1569  N   HIS B  69      22.110  10.491  26.512  1.00 19.22           N  
+ATOM   1570  CA  HIS B  69      22.143   9.499  27.575  1.00 21.19           C  
+ATOM   1571  C   HIS B  69      22.852   8.196  27.168  1.00 23.33           C  
+ATOM   1572  O   HIS B  69      22.624   7.632  26.113  1.00 25.34           O  
+ATOM   1573  CB  HIS B  69      20.703   9.191  28.092  1.00 25.56           C  
+ATOM   1574  CG  HIS B  69      19.843  10.386  28.515  1.00 28.62           C  
+ATOM   1575  ND1 HIS B  69      19.325  10.554  29.754  1.00 28.41           N  
+ATOM   1576  CD2 HIS B  69      19.453  11.490  27.750  1.00 30.83           C  
+ATOM   1577  CE1 HIS B  69      18.641  11.738  29.777  1.00 30.39           C  
+ATOM   1578  NE2 HIS B  69      18.726  12.315  28.538  1.00 33.59           N  
+ATOM   1579  H   HIS B  69      21.463  10.446  25.757  1.00 15.00           H  
+ATOM   1580  HD1 HIS B  69      19.357   9.932  30.504  1.00 15.00           H  
+ATOM   1581  N   LYS B  70      23.683   7.692  28.070  1.00 26.10           N  
+ATOM   1582  CA  LYS B  70      24.147   6.296  27.941  1.00 26.44           C  
+ATOM   1583  C   LYS B  70      23.153   5.138  28.154  1.00 24.20           C  
+ATOM   1584  O   LYS B  70      22.630   4.904  29.238  1.00 22.46           O  
+ATOM   1585  CB  LYS B  70      25.305   5.947  28.897  1.00 32.97           C  
+ATOM   1586  CG  LYS B  70      25.920   7.049  29.766  1.00 45.39           C  
+ATOM   1587  CD  LYS B  70      27.070   7.863  29.144  1.00 55.83           C  
+ATOM   1588  CE  LYS B  70      27.628   8.851  30.192  1.00 61.60           C  
+ATOM   1589  NZ  LYS B  70      29.049   9.144  29.936  1.00 66.82           N  
+ATOM   1590  H   LYS B  70      23.780   8.222  28.908  1.00 15.00           H  
+ATOM   1591  HZ1 LYS B  70      29.401   8.506  29.193  1.00 15.00           H  
+ATOM   1592  HZ2 LYS B  70      29.168  10.130  29.630  1.00 15.00           H  
+ATOM   1593  HZ3 LYS B  70      29.597   8.979  30.806  1.00 15.00           H  
+ATOM   1594  N   ALA B  71      23.009   4.349  27.090  1.00 21.63           N  
+ATOM   1595  CA  ALA B  71      22.576   2.978  27.368  1.00 18.01           C  
+ATOM   1596  C   ALA B  71      23.596   1.930  26.894  1.00 16.20           C  
+ATOM   1597  O   ALA B  71      24.524   2.199  26.131  1.00 17.84           O  
+ATOM   1598  CB  ALA B  71      21.223   2.724  26.702  1.00 15.87           C  
+ATOM   1599  H   ALA B  71      23.336   4.643  26.191  1.00 15.00           H  
+ATOM   1600  N   ILE B  72      23.382   0.708  27.363  1.00 13.59           N  
+ATOM   1601  CA  ILE B  72      24.104  -0.478  26.873  1.00 15.46           C  
+ATOM   1602  C   ILE B  72      23.229  -1.722  26.797  1.00 13.71           C  
+ATOM   1603  O   ILE B  72      22.621  -2.213  27.750  1.00 16.33           O  
+ATOM   1604  CB  ILE B  72      25.348  -0.855  27.715  1.00 20.10           C  
+ATOM   1605  CG1 ILE B  72      26.167   0.377  28.088  1.00 26.26           C  
+ATOM   1606  CG2 ILE B  72      26.252  -1.857  26.968  1.00 20.07           C  
+ATOM   1607  CD1 ILE B  72      27.266   0.065  29.097  1.00 32.25           C  
+ATOM   1608  H   ILE B  72      22.708   0.658  28.101  1.00 15.00           H  
+ATOM   1609  N   GLY B  73      23.201  -2.239  25.596  1.00 11.67           N  
+ATOM   1610  CA  GLY B  73      22.655  -3.574  25.482  1.00  8.87           C  
+ATOM   1611  C   GLY B  73      22.522  -4.085  24.067  1.00  6.58           C  
+ATOM   1612  O   GLY B  73      23.303  -3.787  23.177  1.00  5.20           O  
+ATOM   1613  H   GLY B  73      23.670  -1.766  24.857  1.00 15.00           H  
+ATOM   1614  N   THR B  74      21.478  -4.898  23.926  1.00  6.84           N  
+ATOM   1615  CA  THR B  74      21.186  -5.594  22.663  1.00 11.08           C  
+ATOM   1616  C   THR B  74      20.493  -4.851  21.500  1.00 14.36           C  
+ATOM   1617  O   THR B  74      19.344  -4.398  21.562  1.00 14.96           O  
+ATOM   1618  CB  THR B  74      20.471  -6.889  23.036  1.00  8.01           C  
+ATOM   1619  OG1 THR B  74      21.331  -7.561  23.970  1.00  8.78           O  
+ATOM   1620  CG2 THR B  74      20.123  -7.812  21.873  1.00  3.87           C  
+ATOM   1621  H   THR B  74      20.903  -5.031  24.731  1.00 15.00           H  
+ATOM   1622  HG1 THR B  74      22.051  -7.890  23.448  1.00 15.00           H  
+ATOM   1623  N   VAL B  75      21.280  -4.770  20.393  1.00 14.46           N  
+ATOM   1624  CA  VAL B  75      20.635  -4.294  19.154  1.00 10.05           C  
+ATOM   1625  C   VAL B  75      20.396  -5.411  18.134  1.00 11.79           C  
+ATOM   1626  O   VAL B  75      21.175  -6.357  18.057  1.00 16.56           O  
+ATOM   1627  CB  VAL B  75      21.386  -3.109  18.544  1.00  5.97           C  
+ATOM   1628  CG1 VAL B  75      21.650  -2.004  19.576  1.00  2.00           C  
+ATOM   1629  CG2 VAL B  75      22.664  -3.549  17.855  1.00  7.87           C  
+ATOM   1630  H   VAL B  75      22.195  -5.175  20.425  1.00 15.00           H  
+ATOM   1631  N   LEU B  76      19.274  -5.301  17.401  1.00  6.91           N  
+ATOM   1632  CA  LEU B  76      19.017  -6.238  16.306  1.00  3.96           C  
+ATOM   1633  C   LEU B  76      19.276  -5.547  14.995  1.00  5.63           C  
+ATOM   1634  O   LEU B  76      18.674  -4.505  14.789  1.00  6.81           O  
+ATOM   1635  CB  LEU B  76      17.553  -6.658  16.291  1.00  5.49           C  
+ATOM   1636  CG  LEU B  76      17.041  -7.743  17.238  1.00  6.70           C  
+ATOM   1637  CD1 LEU B  76      17.919  -8.081  18.439  1.00  9.14           C  
+ATOM   1638  CD2 LEU B  76      15.677  -7.341  17.731  1.00  3.57           C  
+ATOM   1639  H   LEU B  76      18.652  -4.536  17.575  1.00 15.00           H  
+ATOM   1640  N   VAL B  77      20.185  -6.095  14.140  1.00  9.13           N  
+ATOM   1641  CA  VAL B  77      20.380  -5.444  12.823  1.00  5.95           C  
+ATOM   1642  C   VAL B  77      19.859  -6.220  11.609  1.00  8.66           C  
+ATOM   1643  O   VAL B  77      19.810  -7.436  11.611  1.00 12.59           O  
+ATOM   1644  CB  VAL B  77      21.782  -4.796  12.651  1.00  7.05           C  
+ATOM   1645  CG1 VAL B  77      22.481  -4.562  14.004  1.00  6.71           C  
+ATOM   1646  CG2 VAL B  77      22.699  -5.406  11.601  1.00  4.38           C  
+ATOM   1647  H   VAL B  77      20.697  -6.896  14.446  1.00 15.00           H  
+ATOM   1648  N   GLY B  78      19.381  -5.499  10.595  1.00  8.15           N  
+ATOM   1649  CA  GLY B  78      18.603  -6.169   9.534  1.00  3.81           C  
+ATOM   1650  C   GLY B  78      17.921  -5.111   8.659  1.00  5.65           C  
+ATOM   1651  O   GLY B  78      18.077  -3.923   8.917  1.00  5.08           O  
+ATOM   1652  H   GLY B  78      19.401  -4.503  10.690  1.00 15.00           H  
+ATOM   1653  N   PRO B  79      17.158  -5.518   7.614  1.00  5.18           N  
+ATOM   1654  CA  PRO B  79      16.657  -4.546   6.644  1.00  2.92           C  
+ATOM   1655  C   PRO B  79      15.390  -3.757   7.007  1.00  9.24           C  
+ATOM   1656  O   PRO B  79      14.341  -3.835   6.391  1.00 14.52           O  
+ATOM   1657  CB  PRO B  79      16.548  -5.391   5.396  1.00  2.02           C  
+ATOM   1658  CG  PRO B  79      16.054  -6.736   5.949  1.00  2.52           C  
+ATOM   1659  CD  PRO B  79      16.794  -6.881   7.274  1.00  4.34           C  
+ATOM   1660  N   THR B  80      15.532  -2.889   8.004  1.00 10.43           N  
+ATOM   1661  CA  THR B  80      14.414  -1.968   8.250  1.00 10.86           C  
+ATOM   1662  C   THR B  80      14.497  -0.600   7.557  1.00 13.07           C  
+ATOM   1663  O   THR B  80      15.558   0.016   7.484  1.00 19.01           O  
+ATOM   1664  CB  THR B  80      14.277  -1.755   9.751  1.00  9.00           C  
+ATOM   1665  OG1 THR B  80      13.272  -0.766  10.037  1.00 10.99           O  
+ATOM   1666  CG2 THR B  80      15.638  -1.318  10.308  1.00 12.20           C  
+ATOM   1667  H   THR B  80      16.405  -2.887   8.491  1.00 15.00           H  
+ATOM   1668  HG1 THR B  80      13.456  -0.448  10.925  1.00 15.00           H  
+ATOM   1669  N   PRO B  81      13.357  -0.063   7.046  1.00 12.42           N  
+ATOM   1670  CA  PRO B  81      13.412   1.341   6.572  1.00 13.21           C  
+ATOM   1671  C   PRO B  81      13.581   2.406   7.662  1.00 12.96           C  
+ATOM   1672  O   PRO B  81      13.811   3.579   7.400  1.00 11.59           O  
+ATOM   1673  CB  PRO B  81      12.105   1.495   5.796  1.00 11.64           C  
+ATOM   1674  CG  PRO B  81      11.143   0.471   6.400  1.00  8.50           C  
+ATOM   1675  CD  PRO B  81      12.053  -0.684   6.808  1.00 11.98           C  
+ATOM   1676  N   VAL B  82      13.446   1.928   8.912  1.00 13.68           N  
+ATOM   1677  CA  VAL B  82      13.561   2.838  10.064  1.00 13.36           C  
+ATOM   1678  C   VAL B  82      14.236   2.271  11.334  1.00 13.68           C  
+ATOM   1679  O   VAL B  82      14.088   1.127  11.760  1.00 16.22           O  
+ATOM   1680  CB  VAL B  82      12.166   3.484  10.323  1.00 14.41           C  
+ATOM   1681  CG1 VAL B  82      11.063   2.448  10.552  1.00 15.43           C  
+ATOM   1682  CG2 VAL B  82      12.195   4.590  11.382  1.00 11.95           C  
+ATOM   1683  H   VAL B  82      13.191   0.971   9.049  1.00 15.00           H  
+ATOM   1684  N   ASN B  83      15.025   3.157  11.932  1.00 12.01           N  
+ATOM   1685  CA  ASN B  83      15.666   2.791  13.194  1.00 10.29           C  
+ATOM   1686  C   ASN B  83      14.749   2.975  14.382  1.00 10.32           C  
+ATOM   1687  O   ASN B  83      14.326   4.076  14.683  1.00 10.57           O  
+ATOM   1688  CB  ASN B  83      16.893   3.665  13.454  1.00 12.27           C  
+ATOM   1689  CG  ASN B  83      18.006   3.484  12.423  1.00 15.73           C  
+ATOM   1690  OD1 ASN B  83      18.331   2.413  11.945  1.00 15.61           O  
+ATOM   1691  ND2 ASN B  83      18.625   4.608  12.090  1.00 14.21           N  
+ATOM   1692  H   ASN B  83      15.112   4.055  11.508  1.00 15.00           H  
+ATOM   1693 HD21 ASN B  83      19.364   4.496  11.434  1.00 15.00           H  
+ATOM   1694 HD22 ASN B  83      18.324   5.482  12.478  1.00 15.00           H  
+ATOM   1695  N   ILE B  84      14.477   1.868  15.060  1.00  9.64           N  
+ATOM   1696  CA  ILE B  84      13.566   1.901  16.204  1.00  6.41           C  
+ATOM   1697  C   ILE B  84      14.247   1.541  17.523  1.00  4.30           C  
+ATOM   1698  O   ILE B  84      14.832   0.478  17.661  1.00  2.00           O  
+ATOM   1699  CB  ILE B  84      12.385   0.935  15.879  1.00 10.02           C  
+ATOM   1700  CG1 ILE B  84      11.366   1.514  14.928  1.00  8.83           C  
+ATOM   1701  CG2 ILE B  84      11.566   0.418  17.051  1.00 13.45           C  
+ATOM   1702  CD1 ILE B  84      10.834   0.320  14.179  1.00 13.89           C  
+ATOM   1703  H   ILE B  84      14.881   1.013  14.728  1.00 15.00           H  
+ATOM   1704  N   ILE B  85      14.100   2.481  18.481  1.00  2.41           N  
+ATOM   1705  CA  ILE B  85      14.438   2.258  19.883  1.00  2.00           C  
+ATOM   1706  C   ILE B  85      13.254   1.658  20.664  1.00  4.79           C  
+ATOM   1707  O   ILE B  85      12.239   2.291  20.911  1.00  7.52           O  
+ATOM   1708  CB  ILE B  85      14.902   3.586  20.555  1.00  2.00           C  
+ATOM   1709  CG1 ILE B  85      16.010   4.266  19.743  1.00  5.76           C  
+ATOM   1710  CG2 ILE B  85      15.426   3.416  22.009  1.00  2.00           C  
+ATOM   1711  CD1 ILE B  85      17.379   3.572  19.680  1.00  2.00           C  
+ATOM   1712  H   ILE B  85      13.583   3.301  18.224  1.00 15.00           H  
+ATOM   1713  N   GLY B  86      13.433   0.396  21.043  1.00  5.77           N  
+ATOM   1714  CA  GLY B  86      12.423  -0.340  21.815  1.00  2.16           C  
+ATOM   1715  C   GLY B  86      12.550  -0.181  23.328  1.00  4.53           C  
+ATOM   1716  O   GLY B  86      13.503   0.392  23.860  1.00  6.76           O  
+ATOM   1717  H   GLY B  86      14.339   0.022  20.849  1.00 15.00           H  
+ATOM   1718  N   ARG B  87      11.557  -0.749  24.017  1.00  3.38           N  
+ATOM   1719  CA  ARG B  87      11.510  -0.755  25.479  1.00  2.44           C  
+ATOM   1720  C   ARG B  87      12.725  -1.248  26.266  1.00  5.65           C  
+ATOM   1721  O   ARG B  87      12.956  -0.806  27.381  1.00 13.25           O  
+ATOM   1722  CB  ARG B  87      10.290  -1.528  25.906  1.00  7.47           C  
+ATOM   1723  CG  ARG B  87       8.917  -0.959  25.491  1.00  8.87           C  
+ATOM   1724  CD  ARG B  87       7.801  -2.039  25.487  1.00  7.94           C  
+ATOM   1725  NE  ARG B  87       7.774  -2.654  26.794  1.00  5.94           N  
+ATOM   1726  CZ  ARG B  87       8.189  -3.922  26.991  1.00  6.37           C  
+ATOM   1727  NH1 ARG B  87       8.179  -4.849  26.041  1.00  2.00           N  
+ATOM   1728  NH2 ARG B  87       8.637  -4.237  28.197  1.00 10.76           N  
+ATOM   1729  H   ARG B  87      10.767  -1.026  23.480  1.00 15.00           H  
+ATOM   1730  HE  ARG B  87       7.682  -2.071  27.601  1.00 15.00           H  
+ATOM   1731 HH11 ARG B  87       7.853  -4.627  25.123  1.00 15.00           H  
+ATOM   1732 HH12 ARG B  87       8.503  -5.772  26.246  1.00 15.00           H  
+ATOM   1733 HH21 ARG B  87       8.653  -3.541  28.915  1.00 15.00           H  
+ATOM   1734 HH22 ARG B  87       8.959  -5.165  28.391  1.00 15.00           H  
+ATOM   1735  N   ASN B  88      13.552  -2.137  25.667  1.00  4.58           N  
+ATOM   1736  CA  ASN B  88      14.830  -2.535  26.304  1.00  4.31           C  
+ATOM   1737  C   ASN B  88      15.915  -1.471  26.592  1.00  6.99           C  
+ATOM   1738  O   ASN B  88      16.718  -1.548  27.513  1.00 10.50           O  
+ATOM   1739  CB  ASN B  88      15.458  -3.730  25.561  1.00  2.00           C  
+ATOM   1740  CG  ASN B  88      16.103  -3.340  24.263  1.00  4.25           C  
+ATOM   1741  OD1 ASN B  88      15.559  -2.581  23.473  1.00  6.48           O  
+ATOM   1742  ND2 ASN B  88      17.308  -3.865  24.045  1.00  2.00           N  
+ATOM   1743  H   ASN B  88      13.264  -2.501  24.783  1.00 15.00           H  
+ATOM   1744 HD21 ASN B  88      17.747  -3.648  23.174  1.00 15.00           H  
+ATOM   1745 HD22 ASN B  88      17.759  -4.444  24.722  1.00 15.00           H  
+ATOM   1746  N   LEU B  89      15.903  -0.476  25.702  1.00  6.35           N  
+ATOM   1747  CA  LEU B  89      16.787   0.686  25.809  1.00  2.00           C  
+ATOM   1748  C   LEU B  89      16.077   1.846  26.476  1.00  2.18           C  
+ATOM   1749  O   LEU B  89      16.600   2.478  27.382  1.00  4.96           O  
+ATOM   1750  CB  LEU B  89      17.326   1.021  24.395  1.00  3.14           C  
+ATOM   1751  CG  LEU B  89      18.799   0.609  24.116  1.00  4.86           C  
+ATOM   1752  CD1 LEU B  89      19.161  -0.777  24.667  1.00  8.03           C  
+ATOM   1753  CD2 LEU B  89      19.205   0.739  22.651  1.00  2.06           C  
+ATOM   1754  H   LEU B  89      15.259  -0.599  24.942  1.00 15.00           H  
+ATOM   1755  N   LEU B  90      14.800   2.061  26.082  1.00  6.66           N  
+ATOM   1756  CA  LEU B  90      13.932   3.133  26.689  1.00  6.20           C  
+ATOM   1757  C   LEU B  90      13.854   3.200  28.214  1.00  4.35           C  
+ATOM   1758  O   LEU B  90      13.775   4.235  28.869  1.00  5.39           O  
+ATOM   1759  CB  LEU B  90      12.465   3.015  26.184  1.00  8.53           C  
+ATOM   1760  CG  LEU B  90      11.936   3.857  24.981  1.00  5.53           C  
+ATOM   1761  CD1 LEU B  90      13.007   4.601  24.193  1.00  2.00           C  
+ATOM   1762  CD2 LEU B  90      10.944   3.065  24.112  1.00  3.50           C  
+ATOM   1763  H   LEU B  90      14.483   1.528  25.293  1.00 15.00           H  
+ATOM   1764  N   THR B  91      13.883   2.005  28.787  1.00  5.72           N  
+ATOM   1765  CA  THR B  91      13.936   2.005  30.248  1.00  8.62           C  
+ATOM   1766  C   THR B  91      15.238   2.497  30.906  1.00 12.11           C  
+ATOM   1767  O   THR B  91      15.268   3.135  31.946  1.00 12.10           O  
+ATOM   1768  CB  THR B  91      13.563   0.625  30.757  1.00  8.36           C  
+ATOM   1769  OG1 THR B  91      14.488  -0.364  30.335  1.00  9.15           O  
+ATOM   1770  CG2 THR B  91      12.176   0.247  30.265  1.00  2.92           C  
+ATOM   1771  H   THR B  91      13.883   1.154  28.259  1.00 15.00           H  
+ATOM   1772  HG1 THR B  91      13.997  -1.180  30.314  1.00 15.00           H  
+ATOM   1773  N   GLN B  92      16.343   2.259  30.192  1.00 13.30           N  
+ATOM   1774  CA  GLN B  92      17.639   2.763  30.654  1.00 13.01           C  
+ATOM   1775  C   GLN B  92      17.807   4.289  30.707  1.00 16.58           C  
+ATOM   1776  O   GLN B  92      18.555   4.840  31.504  1.00 21.33           O  
+ATOM   1777  CB  GLN B  92      18.749   2.149  29.811  1.00 11.12           C  
+ATOM   1778  CG  GLN B  92      18.915   0.652  30.094  1.00  7.58           C  
+ATOM   1779  CD  GLN B  92      20.064   0.116  29.278  1.00  7.51           C  
+ATOM   1780  OE1 GLN B  92      21.087   0.737  29.085  1.00  9.84           O  
+ATOM   1781  NE2 GLN B  92      19.884  -1.074  28.761  1.00  6.92           N  
+ATOM   1782  H   GLN B  92      16.253   1.748  29.339  1.00 15.00           H  
+ATOM   1783 HE21 GLN B  92      20.713  -1.454  28.349  1.00 15.00           H  
+ATOM   1784 HE22 GLN B  92      18.987  -1.510  28.793  1.00 15.00           H  
+ATOM   1785  N   ILE B  93      17.045   4.968  29.837  1.00 12.87           N  
+ATOM   1786  CA  ILE B  93      17.188   6.422  29.880  1.00 11.98           C  
+ATOM   1787  C   ILE B  93      16.200   7.226  30.748  1.00 15.56           C  
+ATOM   1788  O   ILE B  93      16.194   8.452  30.763  1.00 18.42           O  
+ATOM   1789  CB  ILE B  93      17.265   6.997  28.459  1.00 13.13           C  
+ATOM   1790  CG1 ILE B  93      15.894   6.880  27.787  1.00  8.28           C  
+ATOM   1791  CG2 ILE B  93      18.397   6.268  27.707  1.00 11.44           C  
+ATOM   1792  CD1 ILE B  93      15.838   7.301  26.320  1.00  2.00           C  
+ATOM   1793  H   ILE B  93      16.524   4.453  29.159  1.00 15.00           H  
+ATOM   1794  N   GLY B  94      15.333   6.473  31.472  1.00 18.70           N  
+ATOM   1795  CA  GLY B  94      14.292   7.114  32.314  1.00 15.92           C  
+ATOM   1796  C   GLY B  94      12.929   7.432  31.657  1.00 20.12           C  
+ATOM   1797  O   GLY B  94      12.145   8.270  32.096  1.00 21.88           O  
+ATOM   1798  H   GLY B  94      15.472   5.483  31.470  1.00 15.00           H  
+ATOM   1799  N   CYS B  95      12.677   6.696  30.551  1.00 17.65           N  
+ATOM   1800  CA  CYS B  95      11.518   7.078  29.755  1.00 13.90           C  
+ATOM   1801  C   CYS B  95      10.172   6.552  30.232  1.00 15.16           C  
+ATOM   1802  O   CYS B  95       9.972   5.378  30.537  1.00 15.03           O  
+ATOM   1803  CB  CYS B  95      11.751   6.682  28.326  1.00 17.96           C  
+ATOM   1804  SG  CYS B  95      10.719   7.651  27.244  1.00 24.85           S  
+ATOM   1805  H   CYS B  95      13.302   5.956  30.306  1.00 15.00           H  
+ATOM   1806  N   THR B  96       9.255   7.512  30.304  1.00 14.17           N  
+ATOM   1807  CA  THR B  96       7.892   7.277  30.822  1.00 10.50           C  
+ATOM   1808  C   THR B  96       6.703   7.772  29.924  1.00 10.86           C  
+ATOM   1809  O   THR B  96       6.776   8.715  29.137  1.00 10.68           O  
+ATOM   1810  CB  THR B  96       7.876   7.836  32.244  1.00  7.42           C  
+ATOM   1811  OG1 THR B  96       7.122   7.049  33.131  1.00 18.33           O  
+ATOM   1812  CG2 THR B  96       7.423   9.268  32.346  1.00  7.05           C  
+ATOM   1813  H   THR B  96       9.595   8.433  30.102  1.00 15.00           H  
+ATOM   1814  HG1 THR B  96       7.076   7.573  33.926  1.00 15.00           H  
+ATOM   1815  N   LEU B  97       5.572   7.068  30.017  1.00 12.50           N  
+ATOM   1816  CA  LEU B  97       4.381   7.555  29.292  1.00  9.08           C  
+ATOM   1817  C   LEU B  97       3.341   8.244  30.248  1.00 10.28           C  
+ATOM   1818  O   LEU B  97       2.995   7.752  31.323  1.00  4.98           O  
+ATOM   1819  CB  LEU B  97       3.930   6.335  28.456  1.00  6.81           C  
+ATOM   1820  CG  LEU B  97       2.975   6.301  27.249  1.00  2.00           C  
+ATOM   1821  CD1 LEU B  97       3.278   7.121  25.993  1.00  2.00           C  
+ATOM   1822  CD2 LEU B  97       3.030   4.874  26.782  1.00  2.00           C  
+ATOM   1823  H   LEU B  97       5.557   6.271  30.624  1.00 15.00           H  
+ATOM   1824  N   ASN B  98       2.906   9.456  29.840  1.00 11.81           N  
+ATOM   1825  CA  ASN B  98       2.027  10.258  30.712  1.00 14.60           C  
+ATOM   1826  C   ASN B  98       0.815  10.898  30.041  1.00 17.08           C  
+ATOM   1827  O   ASN B  98       0.770  11.025  28.820  1.00 16.80           O  
+ATOM   1828  CB  ASN B  98       2.741  11.428  31.309  1.00 15.57           C  
+ATOM   1829  CG  ASN B  98       3.799  10.997  32.279  1.00 18.53           C  
+ATOM   1830  OD1 ASN B  98       4.988  11.013  32.015  1.00 14.88           O  
+ATOM   1831  ND2 ASN B  98       3.330  10.741  33.486  1.00 17.86           N  
+ATOM   1832  H   ASN B  98       3.227   9.802  28.954  1.00 15.00           H  
+ATOM   1833 HD21 ASN B  98       4.036  10.609  34.175  1.00 15.00           H  
+ATOM   1834 HD22 ASN B  98       2.344  10.686  33.628  1.00 15.00           H  
+ATOM   1835  N   PHE B  99      -0.104  11.294  30.941  1.00 20.23           N  
+ATOM   1836  CA  PHE B  99      -1.522  10.899  31.041  1.00 20.55           C  
+ATOM   1837  C   PHE B  99      -2.234  11.277  32.355  1.00 15.56           C  
+ATOM   1838  O   PHE B  99      -3.448  11.150  32.489  0.00 16.69           O  
+ATOM   1839  CB  PHE B  99      -2.373  11.019  29.759  1.00 22.25           C  
+ATOM   1840  CG  PHE B  99      -2.820   9.586  29.541  1.00 25.51           C  
+ATOM   1841  CD1 PHE B  99      -1.892   8.647  29.026  1.00 25.13           C  
+ATOM   1842  CD2 PHE B  99      -4.113   9.170  29.940  1.00 28.47           C  
+ATOM   1843  CE1 PHE B  99      -2.222   7.274  28.976  1.00 21.04           C  
+ATOM   1844  CE2 PHE B  99      -4.446   7.799  29.894  1.00 25.86           C  
+ATOM   1845  CZ  PHE B  99      -3.488   6.863  29.441  1.00 24.17           C  
+ATOM   1846  OXT PHE B  99      -1.554  11.525  33.354  0.00 16.69           O  
+ATOM   1847  H   PHE B  99       0.193  11.604  31.840  1.00 15.00           H  
+TER    1848      PHE B  99                                                      
+HETATM 1849  C1  ARQ A 401       1.474   1.321  11.354  1.00 10.36           C  
+HETATM 1850  C2  ARQ A 401       0.562   0.252  12.036  1.00 10.59           C  
+HETATM 1851  C3  ARQ A 401       0.675   2.633  11.410  1.00  7.58           C  
+HETATM 1852  C4  ARQ A 401       1.852   1.006   9.891  1.00  4.50           C  
+HETATM 1853  O4  ARQ A 401       2.664   1.554  12.108  1.00 13.55           O  
+HETATM 1854  C30 ARQ A 401       3.511   0.571  12.400  1.00 11.18           C  
+HETATM 1855  O3  ARQ A 401       3.399  -0.533  11.970  1.00  9.15           O  
+HETATM 1856  N1  ARQ A 401       4.497   0.994  13.193  1.00 11.89           N  
+HETATM 1857  C5  ARQ A 401       5.716   0.269  13.558  1.00 14.02           C  
+HETATM 1858  C6  ARQ A 401       6.953   1.163  13.346  1.00  9.73           C  
+HETATM 1859  C7  ARQ A 401       6.975   1.824  11.998  1.00  9.34           C  
+HETATM 1860  C8  ARQ A 401       6.815   1.051  10.826  1.00  8.95           C  
+HETATM 1861  C9  ARQ A 401       6.791   1.701   9.574  1.00  6.26           C  
+HETATM 1862  C10 ARQ A 401       6.927   3.110   9.519  1.00  5.40           C  
+HETATM 1863  C11 ARQ A 401       7.114   3.232  11.941  1.00  8.18           C  
+HETATM 1864  C12 ARQ A 401       7.085   3.888  10.692  1.00  5.52           C  
+HETATM 1865  C13 ARQ A 401       5.642  -0.319  14.998  1.00 12.77           C  
+HETATM 1866  O1  ARQ A 401       5.248   0.651  15.980  1.00  8.69           O  
+HETATM 1867  C14 ARQ A 401       4.669  -1.525  15.008  1.00 14.15           C  
+HETATM 1868  N2  ARQ A 401       4.998  -2.669  15.910  1.00 16.35           N  
+HETATM 1869  C22 ARQ A 401       5.441  -2.219  17.249  1.00 15.50           C  
+HETATM 1870  C15 ARQ A 401       3.718  -3.441  16.024  1.00 12.33           C  
+HETATM 1871  C16 ARQ A 401       3.724  -4.695  16.883  1.00  6.95           C  
+HETATM 1872  C17 ARQ A 401       4.055  -5.940  16.308  1.00  9.51           C  
+HETATM 1873  C18 ARQ A 401       4.162  -7.106  17.109  1.00  9.70           C  
+HETATM 1874  C19 ARQ A 401       3.957  -7.006  18.505  1.00  3.77           C  
+HETATM 1875  C20 ARQ A 401       3.386  -4.632  18.248  1.00  8.21           C  
+HETATM 1876  C21 ARQ A 401       3.502  -5.791  19.063  1.00  7.45           C  
+HETATM 1877  N3  ARQ A 401       6.121  -3.333  15.291  1.00 13.41           N  
+HETATM 1878  C23 ARQ A 401       6.067  -4.033  14.140  1.00 20.01           C  
+HETATM 1879  O2  ARQ A 401       5.015  -4.224  13.523  1.00 22.49           O  
+HETATM 1880  C27 ARQ A 401       7.360  -4.579  13.674  1.00 23.08           C  
+HETATM 1881  C26 ARQ A 401       7.343  -5.490  12.582  1.00 23.69           C  
+HETATM 1882  C25 ARQ A 401       8.521  -6.101  12.123  1.00 18.68           C  
+HETATM 1883  C24 ARQ A 401       9.714  -5.796  12.796  1.00 19.95           C  
+HETATM 1884  C28 ARQ A 401       8.593  -4.222  14.279  1.00 25.64           C  
+HETATM 1885  C29 ARQ A 401       9.781  -4.839  13.838  1.00 23.32           C  
+HETATM 1886  HN1 ARQ A 401       4.325   1.941  13.433  0.00  0.00           H  
+HETATM 1887  H5  ARQ A 401       5.812  -0.555  12.861  0.00  0.00           H  
+HETATM 1888  H13 ARQ A 401       6.691  -0.707  15.134  0.00  0.00           H  
+HETATM 1889  HO1 ARQ A 401       4.272   0.697  16.063  0.00  0.00           H  
+HETATM 1890  HN3 ARQ A 401       7.032  -3.144  15.636  0.00  0.00           H  
+HETATM 1891  O   HOH A 402       5.120  -2.430  11.475  1.00 17.90           O  
+HETATM 1892  H1  HOH A 402       4.703  -2.628  12.329  0.00 20.00           H  
+HETATM 1893  H2  HOH A 402       4.811  -1.521  11.387  0.00 20.00           H  
+HETATM 1894  O   HOH A 403       8.333  -4.450  17.823  1.00 17.83           O  
+HETATM 1895  H1  HOH A 403       8.259  -3.544  17.504  0.00 20.00           H  
+HETATM 1896  H2  HOH A 403       7.430  -4.770  17.707  0.00 20.00           H  
+HETATM 1897  O   HOH A 405      -1.392  10.401  12.400  1.00 25.70           O  
+HETATM 1898  H1  HOH A 405      -1.110   9.691  12.984  0.00 20.00           H  
+HETATM 1899  H2  HOH A 405      -1.196  11.201  12.890  0.00 20.00           H  
+HETATM 1900  O   HOH A 406      -8.545  10.688  13.725  1.00  4.29           O  
+HETATM 1901  H1  HOH A 406      -8.105  11.169  13.015  0.00 20.00           H  
+HETATM 1902  H2  HOH A 406      -8.992  11.385  14.219  0.00 20.00           H  
+HETATM 1903  O   HOH A 410       7.328   3.159  38.192  1.00 63.38           O  
+HETATM 1904  H1  HOH A 410       7.836   2.868  38.960  0.00 20.00           H  
+HETATM 1905  H2  HOH A 410       7.292   2.360  37.640  0.00 20.00           H  
+HETATM 1906  O   HOH B 407      18.496   0.062   6.092  1.00 58.99           O  
+HETATM 1907  H1  HOH B 407      18.810   0.911   5.772  0.00 20.00           H  
+HETATM 1908  H2  HOH B 407      17.595   0.283   6.369  0.00 20.00           H  
+HETATM 1909  O   HOH B 408      18.639  -4.883  26.553  1.00 13.69           O  
+HETATM 1910  H1  HOH B 408      19.047  -5.595  27.057  0.00 20.00           H  
+HETATM 1911  H2  HOH B 408      18.259  -4.326  27.243  0.00 20.00           H  
+HETATM 1912  O   HOH B 409      10.120   3.111  32.180  1.00 13.85           O  
+HETATM 1913  H1  HOH B 409      10.839   3.269  32.796  0.00 20.00           H  
+HETATM 1914  H2  HOH B 409      10.029   3.959  31.733  0.00 20.00           H  
+CONECT 1849 1850 1851 1852 1853                                                 
+CONECT 1850 1849                                                                
+CONECT 1851 1849                                                                
+CONECT 1852 1849                                                                
+CONECT 1853 1849 1854                                                           
+CONECT 1854 1853 1855 1856                                                      
+CONECT 1855 1854                                                                
+CONECT 1856 1854 1857 1886                                                      
+CONECT 1857 1856 1858 1865 1887                                                 
+CONECT 1858 1857 1859                                                           
+CONECT 1859 1858 1860 1863                                                      
+CONECT 1860 1859 1861                                                           
+CONECT 1861 1860 1862                                                           
+CONECT 1862 1861 1864                                                           
+CONECT 1863 1859 1864                                                           
+CONECT 1864 1862 1863                                                           
+CONECT 1865 1857 1866 1867 1888                                                 
+CONECT 1866 1865 1889                                                           
+CONECT 1867 1865 1868                                                           
+CONECT 1868 1867 1869 1870 1877                                                 
+CONECT 1869 1868                                                                
+CONECT 1870 1868 1871                                                           
+CONECT 1871 1870 1872 1875                                                      
+CONECT 1872 1871 1873                                                           
+CONECT 1873 1872 1874                                                           
+CONECT 1874 1873 1876                                                           
+CONECT 1875 1871 1876                                                           
+CONECT 1876 1874 1875                                                           
+CONECT 1877 1868 1878 1890                                                      
+CONECT 1878 1877 1879 1880                                                      
+CONECT 1879 1878                                                                
+CONECT 1880 1878 1881 1884                                                      
+CONECT 1881 1880 1882                                                           
+CONECT 1882 1881 1883                                                           
+CONECT 1883 1882 1885                                                           
+CONECT 1884 1880 1885                                                           
+CONECT 1885 1883 1884                                                           
+CONECT 1886 1856                                                                
+CONECT 1887 1857                                                                
+CONECT 1888 1865                                                                
+CONECT 1889 1866                                                                
+CONECT 1890 1877                                                                
+MASTER      309    0    1    2   16    0    3    6 1912    2   42   16          
+END                                                                             
diff --git a/moldesign-examples/data/bipyridine.sdf b/moldesign-examples/data/bipyridine.sdf
new file mode 100644
index 0000000..fb1b482
--- /dev/null
+++ b/moldesign-examples/data/bipyridine.sdf
@@ -0,0 +1,47 @@
+
+ OpenBabel06291618093D
+
+ 20 21  0  0  0  0  0  0  0  0999 V2000
+   -0.7015   -1.2104    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.4095   -0.0497    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7311    1.1783    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6605    1.2269   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.3724    0.0469   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.6575   -1.1366    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.9039   -0.1126   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.5029   -1.3283   -0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.8314   -1.3682   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.6084   -0.2481   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.0146    0.9870   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.6706    1.0545   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2549    2.1214    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1641    2.1886   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.4567    0.0509   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
+    1.1771   -2.0879    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.2721   -2.3596   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -6.6538   -0.3342   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -5.5730    1.9036   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.2478    2.0379   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0  0  0  0
+  3  2  1  0  0  0  0
+  4  3  2  0  0  0  0
+  5  4  1  0  0  0  0
+  6  1  1  0  0  0  0
+  6  5  2  0  0  0  0
+  7  2  1  0  0  0  0
+  8  7  2  0  0  0  0
+  9  8  1  0  0  0  0
+ 10  9  2  0  0  0  0
+ 11 10  1  0  0  0  0
+ 12 11  2  0  0  0  0
+ 12  7  1  0  0  0  0
+ 13  3  1  0  0  0  0
+ 14  4  1  0  0  0  0
+ 15  5  1  0  0  0  0
+ 16  6  1  0  0  0  0
+ 17  9  1  0  0  0  0
+ 18 10  1  0  0  0  0
+ 19 11  1  0  0  0  0
+ 20 12  1  0  0  0  0
+M  END
+$$$$
diff --git a/moldesign-examples/data/buckyball.pdb b/moldesign-examples/data/buckyball.pdb
new file mode 100644
index 0000000..708f292
--- /dev/null
+++ b/moldesign-examples/data/buckyball.pdb
@@ -0,0 +1,63 @@
+REMARK   Accelrys ViewerPro PDB file
+REMARK   Created:  Wed Nov 16 21:19:06 Central Standard Time 2005
+ATOM      1  C1  MOL     1       1.035  -2.824  -1.602  1.00  0.00              
+ATOM      2  C2  MOL     1       2.235  -2.192  -1.346  1.00  0.00              
+ATOM      3  C3  MOL     1       2.554  -1.034  -2.004  1.00  0.00              
+ATOM      4  C4  MOL     1       1.676  -0.499  -2.925  1.00  0.00              
+ATOM      5  C5  MOL     1       0.484  -1.126  -3.180  1.00  0.00              
+ATOM      6  C6  MOL     1       0.163  -2.293  -2.516  1.00  0.00              
+ATOM      7  C7  MOL     1       1.458   0.854  -2.957  1.00  0.00              
+ATOM      8  C8  MOL     1       0.132   1.062  -3.231  1.00  0.00              
+ATOM      9  C9  MOL     1      -0.470  -0.161  -3.369  1.00  0.00              
+ATOM     10  C10 MOL     1       2.116   1.682  -2.069  1.00  0.00              
+ATOM     11  C11 MOL     1       1.445   2.714  -1.465  1.00  0.00              
+ATOM     12  C12 MOL     1       0.110   2.923  -1.743  1.00  0.00              
+ATOM     13  C13 MOL     1      -0.545   2.100  -2.621  1.00  0.00              
+ATOM     14  C14 MOL     1       2.988   1.151  -1.156  1.00  0.00              
+ATOM     15  C15 MOL     1       3.208  -0.212  -1.124  1.00  0.00              
+ATOM     16  C16 MOL     1      -1.818   1.908  -2.155  1.00  0.00              
+ATOM     17  C17 MOL     1      -2.426   0.677  -2.292  1.00  0.00              
+ATOM     18  C18 MOL     1      -1.752  -0.354  -2.896  1.00  0.00              
+ATOM     19  C19 MOL     1      -2.071  -1.513  -2.237  1.00  0.00              
+ATOM     20  C20 MOL     1      -1.110  -2.485  -2.047  1.00  0.00              
+ATOM     21  C21 MOL     1       0.301  -3.345  -0.568  1.00  0.00              
+ATOM     22  C22 MOL     1      -1.024  -3.135  -0.843  1.00  0.00              
+ATOM     23  C23 MOL     1      -2.942  -1.200  -1.225  1.00  0.00              
+ATOM     24  C24 MOL     1      -3.159   0.152  -1.262  1.00  0.00              
+ATOM     25  C25 MOL     1      -1.957   2.618  -0.987  1.00  0.00              
+ATOM     26  C26 MOL     1      -0.762   3.246  -0.732  1.00  0.00              
+ATOM     27  C27 MOL     1       1.905   2.818  -0.179  1.00  0.00              
+ATOM     28  C28 MOL     1       2.858   1.854   0.015  1.00  0.00              
+ATOM     29  C29 MOL     1       3.292  -0.863   0.079  1.00  0.00              
+ATOM     30  C30 MOL     1       2.691  -2.086  -0.058  1.00  0.00              
+ATOM     31  C31 MOL     1       1.952  -2.611   0.983  1.00  0.00              
+ATOM     32  C32 MOL     1       0.761  -3.238   0.729  1.00  0.00              
+ATOM     33  C33 MOL     1      -1.899  -2.819   0.177  1.00  0.00              
+ATOM     34  C34 MOL     1      -2.854  -1.856  -0.014  1.00  0.00              
+ATOM     35  C35 MOL     1      -3.304   0.863  -0.082  1.00  0.00              
+ATOM     36  C36 MOL     1      -2.717   2.098   0.048  1.00  0.00              
+ATOM     37  C37 MOL     1      -0.294   3.372   0.565  1.00  0.00              
+ATOM     38  C38 MOL     1       1.033   3.145   0.845  1.00  0.00              
+ATOM     39  C39 MOL     1       2.944   1.197   1.225  1.00  0.00              
+ATOM     40  C40 MOL     1       3.158  -0.156   1.257  1.00  0.00              
+ATOM     41  C41 MOL     1       2.427  -0.678   2.291  1.00  0.00              
+ATOM     42  C42 MOL     1       1.821  -1.910   2.155  1.00  0.00              
+ATOM     43  C43 MOL     1      -0.108  -2.927   1.743  1.00  0.00              
+ATOM     44  C44 MOL     1      -1.444  -2.716   1.464  1.00  0.00              
+ATOM     45  C45 MOL     1      -2.995  -1.158   1.159  1.00  0.00              
+ATOM     46  C46 MOL     1      -3.236   0.206   1.124  1.00  0.00              
+ATOM     47  C47 MOL     1      -2.270   2.215   1.309  1.00  0.00              
+ATOM     48  C48 MOL     1      -1.025   2.877   1.577  1.00  0.00              
+ATOM     49  C49 MOL     1       1.131   2.506   2.057  1.00  0.00              
+ATOM     50  C50 MOL     1       2.081   1.515   2.244  1.00  0.00              
+ATOM     51  C51 MOL     1       1.761   0.353   2.905  1.00  0.00              
+ATOM     52  C52 MOL     1       0.549  -2.107   2.622  1.00  0.00              
+ATOM     53  C53 MOL     1      -2.121  -1.690   2.076  1.00  0.00              
+ATOM     54  C54 MOL     1      -2.608   1.006   2.000  1.00  0.00              
+ATOM     55  C55 MOL     1      -0.111   2.317   2.530  1.00  0.00              
+ATOM     56  C56 MOL     1      -0.445   1.106   3.224  1.00  0.00              
+ATOM     57  C57 MOL     1       0.482   0.150   3.396  1.00  0.00              
+ATOM     58  C58 MOL     1      -0.129  -1.072   3.243  1.00  0.00              
+ATOM     59  C59 MOL     1      -1.464  -0.874   2.982  1.00  0.00              
+ATOM     60  C60 MOL     1      -1.690   0.449   2.954  1.00  0.00              
+TER
diff --git a/moldesign-examples/data/butane.xyz b/moldesign-examples/data/butane.xyz
new file mode 100644
index 0000000..8cdabf3
--- /dev/null
+++ b/moldesign-examples/data/butane.xyz
@@ -0,0 +1,16 @@
+14
+
+C          1.07084       -0.13841       -0.05668
+C          0.57475        0.27291        1.32171
+C          1.06176        1.66053        1.74189
+C          0.56567        2.76742        0.82323
+H          0.68453        0.52482       -0.83667
+H          0.73394       -1.15211       -0.29441
+H          2.16362       -0.12102       -0.09931
+H         -0.51968        0.24172        1.34052
+H          0.92655       -0.46188        2.05688
+H          0.70996        1.86405        2.76119
+H          2.15619        1.67604        1.77485
+H         -0.52710        2.77659        0.77811
+H          0.90257        3.74271        1.18778
+H          0.95198        2.64830       -0.19366
diff --git a/moldesign-examples/data/nuc.inpcrd b/moldesign-examples/data/nuc.inpcrd
new file mode 100644
index 0000000..eb93b55
--- /dev/null
+++ b/moldesign-examples/data/nuc.inpcrd
@@ -0,0 +1,769 @@
+default_name
+  1534
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diff --git a/moldesign-examples/data/nuc.pdb b/moldesign-examples/data/nuc.pdb
new file mode 100644
index 0000000..ff7ab48
--- /dev/null
+++ b/moldesign-examples/data/nuc.pdb
@@ -0,0 +1,3073 @@
+COMPND    UNNAMED
+AUTHOR    GENERATED BY OPEN BABEL 2.3.90
+ATOM      1 HO5' DA5 1   0      -0.423  -8.150  -2.094  1.00  0.00           H  
+ATOM      2  O5' DA5 1   0       0.427  -7.826  -1.788  1.00  0.00           O  
+ATOM      3  C5' DA5 1   0       1.443  -7.510  -2.756  1.00  0.00           C  
+ATOM      4  H5' DA5 1   0       1.100  -6.745  -3.453  1.00  0.00           H  
+ATOM      5 H5'' DA5 1   0       1.674  -8.423  -3.305  1.00  0.00           H  
+ATOM      6  C4' DA5 1   0       2.695  -7.020  -2.053  1.00  0.00           C  
+ATOM      7  H4' DA5 1   0       3.574  -7.056  -2.696  1.00  0.00           H  
+ATOM      8  O4' DA5 1   0       2.477  -5.630  -1.823  1.00  0.00           O  
+ATOM      9  C1' DA5 1   0       2.308  -5.333  -0.452  1.00  0.00           C  
+ATOM     10  H1' DA5 1   0       3.091  -4.700  -0.035  1.00  0.00           H  
+ATOM     11  N9  DA5 1   0       1.098  -4.468  -0.370  1.00  0.00           N  
+ATOM     12  C8  DA5 1   0      -0.229  -4.831  -0.385  1.00  0.00           C  
+ATOM     13  H8  DA5 1   0      -0.503  -5.875  -0.417  1.00  0.00           H  
+ATOM     14  N7  DA5 1   0      -1.050  -3.830  -0.296  1.00  0.00           N  
+ATOM     15  C5  DA5 1   0      -0.219  -2.721  -0.217  1.00  0.00           C  
+ATOM     16  C6  DA5 1   0      -0.482  -1.346  -0.105  1.00  0.00           C  
+ATOM     17  N6  DA5 1   0      -1.719  -0.832  -0.051  1.00  0.00           N  
+ATOM     18  H61 DA5 1   0      -1.848   0.166   0.030  1.00  0.00           H  
+ATOM     19  H62 DA5 1   0      -2.522  -1.443  -0.091  1.00  0.00           H  
+ATOM     20  N1  DA5 1   0       0.575  -0.516  -0.051  1.00  0.00           N  
+ATOM     21  C2  DA5 1   0       1.802  -1.033  -0.105  1.00  0.00           C  
+ATOM     22  H2  DA5 1   0       2.665  -0.385  -0.062  1.00  0.00           H  
+ATOM     23  N3  DA5 1   0       2.168  -2.292  -0.209  1.00  0.00           N  
+ATOM     24  C4  DA5 1   0       1.091  -3.102  -0.262  1.00  0.00           C  
+ATOM     25  C3' DA5 1   0       2.950  -7.607  -0.665  1.00  0.00           C  
+ATOM     26  H3' DA5 1   0       2.586  -8.629  -0.554  1.00  0.00           H  
+ATOM     27  C2' DA5 1   0       2.148  -6.679   0.247  1.00  0.00           C  
+ATOM     28  H2' DA5 1   0       1.344  -7.241   0.722  1.00  0.00           H  
+ATOM     29 H2'' DA5 1   0       2.804  -6.267   1.014  1.00  0.00           H  
+ATOM     30  O3' DA5 1   0       4.324  -7.545  -0.307  1.00  0.00           O  
+ATOM     31  P   DA  1   1       4.728  -7.626   1.239  1.00  0.00           P  
+ATOM     32  OP1 DA  1   1       6.009  -8.356   1.380  1.00  0.00           O  
+ATOM     33  OP2 DA  1   1       3.592  -8.164   2.021  1.00  0.00           O  
+ATOM     34  O5' DA  1   1       4.945  -6.081   1.592  1.00  0.00           O  
+ATOM     35  C5' DA  1   1       5.582  -5.227   0.624  1.00  0.00           C  
+ATOM     36  H5' DA  1   1       4.855  -4.809  -0.072  1.00  0.00           H  
+ATOM     37 H5'' DA  1   1       6.306  -5.829   0.075  1.00  0.00           H  
+ATOM     38  C4' DA  1   1       6.306  -4.095   1.327  1.00  0.00           C  
+ATOM     39  H4' DA  1   1       7.038  -3.607   0.684  1.00  0.00           H  
+ATOM     40  O4' DA  1   1       5.313  -3.099   1.557  1.00  0.00           O  
+ATOM     41  C1' DA  1   1       5.002  -2.958   2.928  1.00  0.00           C  
+ATOM     42  H1' DA  1   1       5.264  -1.986   3.346  1.00  0.00           H  
+ATOM     43  N9  DA  1   1       3.515  -2.969   3.010  1.00  0.00           N  
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+ATOM     45  H8  DA  1   1       3.046  -5.049   2.963  1.00  0.00           H  
+ATOM     46  N7  DA  1   1       1.402  -3.715   3.084  1.00  0.00           N  
+ATOM     47  C5  DA  1   1       1.422  -2.330   3.163  1.00  0.00           C  
+ATOM     48  C6  DA  1   1       0.401  -1.373   3.275  1.00  0.00           C  
+ATOM     49  N6  DA  1   1      -0.902  -1.684   3.329  1.00  0.00           N  
+ATOM     50  H61 DA  1   1      -1.593  -0.952   3.410  1.00  0.00           H  
+ATOM     51  H62 DA  1   1      -1.193  -2.650   3.289  1.00  0.00           H  
+ATOM     52  N1  DA  1   1       0.769  -0.079   3.329  1.00  0.00           N  
+ATOM     53  C2  DA  1   1       2.065   0.223   3.275  1.00  0.00           C  
+ATOM     54  H2  DA  1   1       2.382   1.255   3.318  1.00  0.00           H  
+ATOM     55  N3  DA  1   1       3.101  -0.580   3.171  1.00  0.00           N  
+ATOM     56  C4  DA  1   1       2.705  -1.868   3.118  1.00  0.00           C  
+ATOM     57  C3' DA  1   1       6.858  -4.420   2.715  1.00  0.00           C  
+ATOM     58  H3' DA  1   1       7.164  -5.460   2.826  1.00  0.00           H  
+ATOM     59  C2' DA  1   1       5.664  -4.141   3.627  1.00  0.00           C  
+ATOM     60  H2' DA  1   1       5.344  -5.069   4.102  1.00  0.00           H  
+ATOM     61 H2'' DA  1   1       5.952  -3.422   4.394  1.00  0.00           H  
+ATOM     62  O3' DA  1   1       7.933  -3.562   3.073  1.00  0.00           O  
+ATOM     63  P   DA  1   2       8.308  -3.390   4.619  1.00  0.00           P  
+ATOM     64  OP1 DA  1   2       9.773  -3.228   4.760  1.00  0.00           O  
+ATOM     65  OP2 DA  1   2       7.705  -4.493   5.401  1.00  0.00           O  
+ATOM     66  O5' DA  1   2       7.575  -2.013   4.972  1.00  0.00           O  
+ATOM     67  C5' DA  1   2       7.588  -0.948   4.004  1.00  0.00           C  
+ATOM     68  H5' DA  1   2       6.754  -1.037   3.308  1.00  0.00           H  
+ATOM     69 H5'' DA  1   2       8.528  -1.010   3.455  1.00  0.00           H  
+ATOM     70  C4' DA  1   2       7.509   0.394   4.707  1.00  0.00           C  
+ATOM     71  H4' DA  1   2       7.815   1.219   4.064  1.00  0.00           H  
+ATOM     72  O4' DA  1   2       6.120   0.616   4.937  1.00  0.00           O  
+ATOM     73  C1' DA  1   2       5.785   0.547   6.308  1.00  0.00           C  
+ATOM     74  H1' DA  1   2       5.425   1.487   6.725  1.00  0.00           H  
+ATOM     75  N9  DA  1   2       4.589  -0.336   6.390  1.00  0.00           N  
+ATOM     76  C8  DA  1   2       4.523  -1.711   6.375  1.00  0.00           C  
+ATOM     77  H8  DA  1   2       5.432  -2.294   6.343  1.00  0.00           H  
+ATOM     78  N7  DA  1   2       3.318  -2.182   6.464  1.00  0.00           N  
+ATOM     79  C5  DA  1   2       2.520  -1.050   6.543  1.00  0.00           C  
+ATOM     80  C6  DA  1   2       1.131  -0.875   6.655  1.00  0.00           C  
+ATOM     81  N6  DA  1   2       0.260  -1.892   6.709  1.00  0.00           N  
+ATOM     82  H61 DA  1   2      -0.729  -1.706   6.790  1.00  0.00           H  
+ATOM     83  H62 DA  1   2       0.593  -2.845   6.669  1.00  0.00           H  
+ATOM     84  N1  DA  1   2       0.669   0.388   6.709  1.00  0.00           N  
+ATOM     85  C2  DA  1   2       1.540   1.394   6.655  1.00  0.00           C  
+ATOM     86  H2  DA  1   2       1.189   2.415   6.698  1.00  0.00           H  
+ATOM     87  N3  DA  1   2       2.850   1.354   6.551  1.00  0.00           N  
+ATOM     88  C4  DA  1   2       3.287   0.079   6.498  1.00  0.00           C  
+ATOM     89  C3' DA  1   2       8.146   0.455   6.095  1.00  0.00           C  
+ATOM     90  H3' DA  1   2       9.005  -0.207   6.205  1.00  0.00           H  
+ATOM     91  C2' DA  1   2       7.016  -0.021   7.007  1.00  0.00           C  
+ATOM     92  H2' DA  1   2       7.302  -0.959   7.482  1.00  0.00           H  
+ATOM     93 H2'' DA  1   2       6.826   0.730   7.774  1.00  0.00           H  
+ATOM     94  O3' DA  1   2       8.512   1.781   6.453  1.00  0.00           O  
+ATOM     95  P   DA  1   3       8.714   2.140   7.999  1.00  0.00           P  
+ATOM     96  OP1 DA  1   3       9.804   3.133   8.140  1.00  0.00           O  
+ATOM     97  OP2 DA  1   3       8.874   0.894   8.781  1.00  0.00           O  
+ATOM     98  O5' DA  1   3       7.312   2.824   8.352  1.00  0.00           O  
+ATOM     99  C5' DA  1   3       6.696   3.693   7.384  1.00  0.00           C  
+ATOM    100  H5' DA  1   3       6.074   3.130   6.689  1.00  0.00           H  
+ATOM    101 H5'' DA  1   3       7.492   4.195   6.834  1.00  0.00           H  
+ATOM    102  C4' DA  1   3       5.843   4.732   8.087  1.00  0.00           C  
+ATOM    103  H4' DA  1   3       5.606   5.579   7.443  1.00  0.00           H  
+ATOM    104  O4' DA  1   3       4.589   4.096   8.317  1.00  0.00           O  
+ATOM    105  C1' DA  1   3       4.359   3.843   9.688  1.00  0.00           C  
+ATOM    106  H1' DA  1   3       3.515   4.392  10.106  1.00  0.00           H  
+ATOM    107  N9  DA  1   3       3.910   2.425   9.770  1.00  0.00           N  
+ATOM    108  C8  DA  1   3       4.665   1.274   9.755  1.00  0.00           C  
+ATOM    109  H8  DA  1   3       5.743   1.336   9.723  1.00  0.00           H  
+ATOM    110  N7  DA  1   3       3.967   0.185   9.844  1.00  0.00           N  
+ATOM    111  C5  DA  1   3       2.656   0.632   9.923  1.00  0.00           C  
+ATOM    112  C6  DA  1   3       1.429  -0.043  10.035  1.00  0.00           C  
+ATOM    113  N6  DA  1   3       1.322  -1.378  10.089  1.00  0.00           N  
+ATOM    114  H61 DA  1   3       0.412  -1.809  10.170  1.00  0.00           H  
+ATOM    115  H62 DA  1   3       2.151  -1.953  10.049  1.00  0.00           H  
+ATOM    116  N1  DA  1   3       0.313   0.707  10.089  1.00  0.00           N  
+ATOM    117  C2  DA  1   3       0.426   2.033  10.035  1.00  0.00           C  
+ATOM    118  H2  DA  1   3      -0.457   2.653  10.078  1.00  0.00           H  
+ATOM    119  N3  DA  1   3       1.510   2.770   9.931  1.00  0.00           N  
+ATOM    120  C4  DA  1   3       2.613   1.996   9.878  1.00  0.00           C  
+ATOM    121  C3' DA  1   3       6.323   5.157   9.475  1.00  0.00           C  
+ATOM    122  H3' DA  1   3       7.407   5.127   9.586  1.00  0.00           H  
+ATOM    123  C2' DA  1   3       5.688   4.107  10.387  1.00  0.00           C  
+ATOM    124  H2' DA  1   3       6.471   3.516  10.862  1.00  0.00           H  
+ATOM    125 H2'' DA  1   3       5.093   4.603  11.154  1.00  0.00           H  
+ATOM    126  O3' DA  1   3       5.839   6.444   9.833  1.00  0.00           O  
+ATOM    127  P   DA  1   4       5.792   6.854  11.379  1.00  0.00           P  
+ATOM    128  OP1 DA  1   4       6.090   8.297  11.520  1.00  0.00           O  
+ATOM    129  OP2 DA  1   4       6.654   5.939  12.161  1.00  0.00           O  
+ATOM    130  O5' DA  1   4       4.255   6.582  11.732  1.00  0.00           O  
+ATOM    131  C5' DA  1   4       3.246   6.924  10.764  1.00  0.00           C  
+ATOM    132  H5' DA  1   4       3.073   6.103  10.068  1.00  0.00           H  
+ATOM    133 H5'' DA  1   4       3.595   7.798  10.215  1.00  0.00           H  
+ATOM    134  C4' DA  1   4       1.946   7.263  11.467  1.00  0.00           C  
+ATOM    135  H4' DA  1   4       1.256   7.809  10.823  1.00  0.00           H  
+ATOM    136  O4' DA  1   4       1.305   6.011  11.697  1.00  0.00           O  
+ATOM    137  C1' DA  1   4       1.268   5.671  13.068  1.00  0.00           C  
+ATOM    138  H1' DA  1   4       0.263   5.619  13.486  1.00  0.00           H  
+ATOM    139  N9  DA  1   4       1.738   4.260  13.150  1.00  0.00           N  
+ATOM    140  C8  DA  1   4       3.025   3.773  13.135  1.00  0.00           C  
+ATOM    141  H8  DA  1   4       3.861   4.457  13.103  1.00  0.00           H  
+ATOM    142  N7  DA  1   4       3.100   2.481  13.224  1.00  0.00           N  
+ATOM    143  C5  DA  1   4       1.777   2.073  13.303  1.00  0.00           C  
+ATOM    144  C6  DA  1   4       1.181   0.806  13.415  1.00  0.00           C  
+ATOM    145  N6  DA  1   4       1.880  -0.338  13.469  1.00  0.00           N  
+ATOM    146  H61 DA  1   4       1.397  -1.221  13.550  1.00  0.00           H  
+ATOM    147  H62 DA  1   4       2.889  -0.316  13.429  1.00  0.00           H  
+ATOM    148  N1  DA  1   4      -0.162   0.756  13.469  1.00  0.00           N  
+ATOM    149  C2  DA  1   4      -0.850   1.895  13.415  1.00  0.00           C  
+ATOM    150  H2  DA  1   4      -1.929   1.877  13.458  1.00  0.00           H  
+ATOM    151  N3  DA  1   4      -0.407   3.129  13.311  1.00  0.00           N  
+ATOM    152  C4  DA  1   4       0.941   3.150  13.258  1.00  0.00           C  
+ATOM    153  C3' DA  1   4       2.084   7.888  12.855  1.00  0.00           C  
+ATOM    154  H3' DA  1   4       2.978   8.501  12.966  1.00  0.00           H  
+ATOM    155  C2' DA  1   4       2.188   6.666  13.767  1.00  0.00           C  
+ATOM    156  H2' DA  1   4       3.169   6.649  14.242  1.00  0.00           H  
+ATOM    157 H2'' DA  1   4       1.415   6.717  14.533  1.00  0.00           H  
+ATOM    158  O3' DA  1   4       0.936   8.645  13.213  1.00  0.00           O  
+ATOM    159  P   DA  1   5       0.657   8.949  14.759  1.00  0.00           P  
+ATOM    160  OP1 DA  1   5       0.050  10.292  14.900  1.00  0.00           O  
+ATOM    161  OP2 DA  1   5       1.892   8.716  15.541  1.00  0.00           O  
+ATOM    162  O5' DA  1   5      -0.427   7.826  15.112  1.00  0.00           O  
+ATOM    163  C5' DA  1   5      -1.443   7.510  14.144  1.00  0.00           C  
+ATOM    164  H5' DA  1   5      -1.100   6.745  13.447  1.00  0.00           H  
+ATOM    165 H5'' DA  1   5      -1.674   8.423  13.595  1.00  0.00           H  
+ATOM    166  C4' DA  1   5      -2.695   7.020  14.847  1.00  0.00           C  
+ATOM    167  H4' DA  1   5      -3.574   7.056  14.204  1.00  0.00           H  
+ATOM    168  O4' DA  1   5      -2.477   5.630  15.077  1.00  0.00           O  
+ATOM    169  C1' DA  1   5      -2.308   5.333  16.448  1.00  0.00           C  
+ATOM    170  H1' DA  1   5      -3.091   4.700  16.865  1.00  0.00           H  
+ATOM    171  N9  DA  1   5      -1.098   4.468  16.530  1.00  0.00           N  
+ATOM    172  C8  DA  1   5       0.229   4.831  16.515  1.00  0.00           C  
+ATOM    173  H8  DA  1   5       0.503   5.875  16.483  1.00  0.00           H  
+ATOM    174  N7  DA  1   5       1.050   3.830  16.604  1.00  0.00           N  
+ATOM    175  C5  DA  1   5       0.219   2.721  16.683  1.00  0.00           C  
+ATOM    176  C6  DA  1   5       0.482   1.346  16.795  1.00  0.00           C  
+ATOM    177  N6  DA  1   5       1.719   0.832  16.849  1.00  0.00           N  
+ATOM    178  H61 DA  1   5       1.848  -0.166  16.930  1.00  0.00           H  
+ATOM    179  H62 DA  1   5       2.522   1.443  16.809  1.00  0.00           H  
+ATOM    180  N1  DA  1   5      -0.575   0.516  16.849  1.00  0.00           N  
+ATOM    181  C2  DA  1   5      -1.802   1.033  16.795  1.00  0.00           C  
+ATOM    182  H2  DA  1   5      -2.665   0.385  16.838  1.00  0.00           H  
+ATOM    183  N3  DA  1   5      -2.168   2.292  16.691  1.00  0.00           N  
+ATOM    184  C4  DA  1   5      -1.091   3.102  16.638  1.00  0.00           C  
+ATOM    185  C3' DA  1   5      -2.950   7.607  16.235  1.00  0.00           C  
+ATOM    186  H3' DA  1   5      -2.586   8.629  16.346  1.00  0.00           H  
+ATOM    187  C2' DA  1   5      -2.148   6.679  17.147  1.00  0.00           C  
+ATOM    188  H2' DA  1   5      -1.344   7.241  17.622  1.00  0.00           H  
+ATOM    189 H2'' DA  1   5      -2.804   6.267  17.914  1.00  0.00           H  
+ATOM    190  O3' DA  1   5      -4.324   7.545  16.593  1.00  0.00           O  
+ATOM    191  P   DA  1   6      -4.728   7.626  18.139  1.00  0.00           P  
+ATOM    192  OP1 DA  1   6      -6.009   8.356  18.280  1.00  0.00           O  
+ATOM    193  OP2 DA  1   6      -3.592   8.164  18.921  1.00  0.00           O  
+ATOM    194  O5' DA  1   6      -4.945   6.081  18.492  1.00  0.00           O  
+ATOM    195  C5' DA  1   6      -5.582   5.227  17.524  1.00  0.00           C  
+ATOM    196  H5' DA  1   6      -4.855   4.809  16.828  1.00  0.00           H  
+ATOM    197 H5'' DA  1   6      -6.306   5.829  16.975  1.00  0.00           H  
+ATOM    198  C4' DA  1   6      -6.306   4.095  18.227  1.00  0.00           C  
+ATOM    199  H4' DA  1   6      -7.038   3.607  17.584  1.00  0.00           H  
+ATOM    200  O4' DA  1   6      -5.313   3.099  18.457  1.00  0.00           O  
+ATOM    201  C1' DA  1   6      -5.002   2.958  19.828  1.00  0.00           C  
+ATOM    202  H1' DA  1   6      -5.264   1.986  20.246  1.00  0.00           H  
+ATOM    203  N9  DA  1   6      -3.515   2.969  19.910  1.00  0.00           N  
+ATOM    204  C8  DA  1   6      -2.654   4.043  19.895  1.00  0.00           C  
+ATOM    205  H8  DA  1   6      -3.046   5.049  19.863  1.00  0.00           H  
+ATOM    206  N7  DA  1   6      -1.402   3.715  19.984  1.00  0.00           N  
+ATOM    207  C5  DA  1   6      -1.422   2.330  20.063  1.00  0.00           C  
+ATOM    208  C6  DA  1   6      -0.401   1.373  20.175  1.00  0.00           C  
+ATOM    209  N6  DA  1   6       0.902   1.684  20.229  1.00  0.00           N  
+ATOM    210  H61 DA  1   6       1.593   0.952  20.310  1.00  0.00           H  
+ATOM    211  H62 DA  1   6       1.193   2.650  20.189  1.00  0.00           H  
+ATOM    212  N1  DA  1   6      -0.769   0.079  20.229  1.00  0.00           N  
+ATOM    213  C2  DA  1   6      -2.065  -0.223  20.175  1.00  0.00           C  
+ATOM    214  H2  DA  1   6      -2.382  -1.255  20.218  1.00  0.00           H  
+ATOM    215  N3  DA  1   6      -3.101   0.580  20.071  1.00  0.00           N  
+ATOM    216  C4  DA  1   6      -2.705   1.868  20.018  1.00  0.00           C  
+ATOM    217  C3' DA  1   6      -6.858   4.420  19.615  1.00  0.00           C  
+ATOM    218  H3' DA  1   6      -7.164   5.460  19.726  1.00  0.00           H  
+ATOM    219  C2' DA  1   6      -5.664   4.141  20.527  1.00  0.00           C  
+ATOM    220  H2' DA  1   6      -5.344   5.069  21.002  1.00  0.00           H  
+ATOM    221 H2'' DA  1   6      -5.952   3.422  21.294  1.00  0.00           H  
+ATOM    222  O3' DA  1   6      -7.933   3.562  19.973  1.00  0.00           O  
+ATOM    223  P   DA  1   7      -8.308   3.390  21.519  1.00  0.00           P  
+ATOM    224  OP1 DA  1   7      -9.773   3.228  21.660  1.00  0.00           O  
+ATOM    225  OP2 DA  1   7      -7.705   4.493  22.301  1.00  0.00           O  
+ATOM    226  O5' DA  1   7      -7.575   2.013  21.872  1.00  0.00           O  
+ATOM    227  C5' DA  1   7      -7.588   0.948  20.904  1.00  0.00           C  
+ATOM    228  H5' DA  1   7      -6.754   1.037  20.208  1.00  0.00           H  
+ATOM    229 H5'' DA  1   7      -8.528   1.010  20.355  1.00  0.00           H  
+ATOM    230  C4' DA  1   7      -7.509  -0.394  21.607  1.00  0.00           C  
+ATOM    231  H4' DA  1   7      -7.815  -1.219  20.964  1.00  0.00           H  
+ATOM    232  O4' DA  1   7      -6.120  -0.616  21.837  1.00  0.00           O  
+ATOM    233  C1' DA  1   7      -5.785  -0.547  23.208  1.00  0.00           C  
+ATOM    234  H1' DA  1   7      -5.425  -1.487  23.625  1.00  0.00           H  
+ATOM    235  N9  DA  1   7      -4.589   0.336  23.290  1.00  0.00           N  
+ATOM    236  C8  DA  1   7      -4.523   1.711  23.275  1.00  0.00           C  
+ATOM    237  H8  DA  1   7      -5.432   2.294  23.243  1.00  0.00           H  
+ATOM    238  N7  DA  1   7      -3.318   2.182  23.364  1.00  0.00           N  
+ATOM    239  C5  DA  1   7      -2.520   1.050  23.443  1.00  0.00           C  
+ATOM    240  C6  DA  1   7      -1.131   0.875  23.555  1.00  0.00           C  
+ATOM    241  N6  DA  1   7      -0.260   1.892  23.609  1.00  0.00           N  
+ATOM    242  H61 DA  1   7       0.729   1.706  23.690  1.00  0.00           H  
+ATOM    243  H62 DA  1   7      -0.593   2.845  23.569  1.00  0.00           H  
+ATOM    244  N1  DA  1   7      -0.669  -0.388  23.609  1.00  0.00           N  
+ATOM    245  C2  DA  1   7      -1.540  -1.394  23.555  1.00  0.00           C  
+ATOM    246  H2  DA  1   7      -1.189  -2.415  23.598  1.00  0.00           H  
+ATOM    247  N3  DA  1   7      -2.850  -1.354  23.451  1.00  0.00           N  
+ATOM    248  C4  DA  1   7      -3.287  -0.079  23.398  1.00  0.00           C  
+ATOM    249  C3' DA  1   7      -8.146  -0.455  22.995  1.00  0.00           C  
+ATOM    250  H3' DA  1   7      -9.005   0.207  23.105  1.00  0.00           H  
+ATOM    251  C2' DA  1   7      -7.016   0.021  23.907  1.00  0.00           C  
+ATOM    252  H2' DA  1   7      -7.302   0.959  24.382  1.00  0.00           H  
+ATOM    253 H2'' DA  1   7      -6.826  -0.730  24.674  1.00  0.00           H  
+ATOM    254  O3' DA  1   7      -8.512  -1.781  23.353  1.00  0.00           O  
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+ATOM    856  C3' DA  1  26      -2.084   7.888  71.645  1.00  0.00           C  
+ATOM    857  H3' DA  1  26      -2.978   8.501  71.534  1.00  0.00           H  
+ATOM    858  C2' DA  1  26      -2.188   6.666  70.733  1.00  0.00           C  
+ATOM    859  H2' DA  1  26      -3.169   6.649  70.258  1.00  0.00           H  
+ATOM    860 H2'' DA  1  26      -1.415   6.717  69.967  1.00  0.00           H  
+ATOM    861  O3' DA  1  26      -0.936   8.645  71.287  1.00  0.00           O  
+ATOM    862  P   DA  1  27      -0.657   8.949  69.741  1.00  0.00           P  
+ATOM    863  OP1 DA  1  27      -0.050  10.292  69.600  1.00  0.00           O  
+ATOM    864  OP2 DA  1  27      -1.892   8.716  68.959  1.00  0.00           O  
+ATOM    865  O5' DA  1  27       0.427   7.826  69.388  1.00  0.00           O  
+ATOM    866  C5' DA  1  27       1.443   7.510  70.356  1.00  0.00           C  
+ATOM    867  H5' DA  1  27       1.100   6.745  71.053  1.00  0.00           H  
+ATOM    868 H5'' DA  1  27       1.674   8.423  70.905  1.00  0.00           H  
+ATOM    869  C4' DA  1  27       2.695   7.020  69.653  1.00  0.00           C  
+ATOM    870  H4' DA  1  27       3.574   7.056  70.296  1.00  0.00           H  
+ATOM    871  O4' DA  1  27       2.477   5.630  69.423  1.00  0.00           O  
+ATOM    872  C1' DA  1  27       2.308   5.333  68.052  1.00  0.00           C  
+ATOM    873  H1' DA  1  27       3.091   4.700  67.635  1.00  0.00           H  
+ATOM    874  N9  DA  1  27       1.098   4.468  67.970  1.00  0.00           N  
+ATOM    875  C8  DA  1  27      -0.229   4.831  67.985  1.00  0.00           C  
+ATOM    876  H8  DA  1  27      -0.503   5.875  68.017  1.00  0.00           H  
+ATOM    877  N7  DA  1  27      -1.050   3.830  67.896  1.00  0.00           N  
+ATOM    878  C5  DA  1  27      -0.219   2.721  67.817  1.00  0.00           C  
+ATOM    879  C6  DA  1  27      -0.482   1.346  67.705  1.00  0.00           C  
+ATOM    880  N6  DA  1  27      -1.719   0.832  67.651  1.00  0.00           N  
+ATOM    881  H61 DA  1  27      -1.848  -0.166  67.570  1.00  0.00           H  
+ATOM    882  H62 DA  1  27      -2.522   1.443  67.691  1.00  0.00           H  
+ATOM    883  N1  DA  1  27       0.575   0.516  67.651  1.00  0.00           N  
+ATOM    884  C2  DA  1  27       1.802   1.033  67.705  1.00  0.00           C  
+ATOM    885  H2  DA  1  27       2.665   0.385  67.662  1.00  0.00           H  
+ATOM    886  N3  DA  1  27       2.168   2.292  67.809  1.00  0.00           N  
+ATOM    887  C4  DA  1  27       1.091   3.102  67.862  1.00  0.00           C  
+ATOM    888  C3' DA  1  27       2.950   7.607  68.265  1.00  0.00           C  
+ATOM    889  H3' DA  1  27       2.586   8.629  68.154  1.00  0.00           H  
+ATOM    890  C2' DA  1  27       2.148   6.679  67.353  1.00  0.00           C  
+ATOM    891  H2' DA  1  27       1.344   7.241  66.878  1.00  0.00           H  
+ATOM    892 H2'' DA  1  27       2.804   6.267  66.586  1.00  0.00           H  
+ATOM    893  O3' DA  1  27       4.324   7.545  67.907  1.00  0.00           O  
+ATOM    894  P   DA  1  28       4.728   7.626  66.361  1.00  0.00           P  
+ATOM    895  OP1 DA  1  28       6.009   8.356  66.220  1.00  0.00           O  
+ATOM    896  OP2 DA  1  28       3.592   8.164  65.579  1.00  0.00           O  
+ATOM    897  O5' DA  1  28       4.945   6.081  66.008  1.00  0.00           O  
+ATOM    898  C5' DA  1  28       5.582   5.227  66.976  1.00  0.00           C  
+ATOM    899  H5' DA  1  28       4.855   4.809  67.672  1.00  0.00           H  
+ATOM    900 H5'' DA  1  28       6.306   5.829  67.525  1.00  0.00           H  
+ATOM    901  C4' DA  1  28       6.306   4.095  66.273  1.00  0.00           C  
+ATOM    902  H4' DA  1  28       7.038   3.607  66.916  1.00  0.00           H  
+ATOM    903  O4' DA  1  28       5.313   3.099  66.043  1.00  0.00           O  
+ATOM    904  C1' DA  1  28       5.002   2.958  64.672  1.00  0.00           C  
+ATOM    905  H1' DA  1  28       5.264   1.986  64.254  1.00  0.00           H  
+ATOM    906  N9  DA  1  28       3.515   2.969  64.590  1.00  0.00           N  
+ATOM    907  C8  DA  1  28       2.654   4.043  64.605  1.00  0.00           C  
+ATOM    908  H8  DA  1  28       3.046   5.049  64.637  1.00  0.00           H  
+ATOM    909  N7  DA  1  28       1.402   3.715  64.516  1.00  0.00           N  
+ATOM    910  C5  DA  1  28       1.422   2.330  64.437  1.00  0.00           C  
+ATOM    911  C6  DA  1  28       0.401   1.373  64.325  1.00  0.00           C  
+ATOM    912  N6  DA  1  28      -0.902   1.684  64.271  1.00  0.00           N  
+ATOM    913  H61 DA  1  28      -1.593   0.952  64.190  1.00  0.00           H  
+ATOM    914  H62 DA  1  28      -1.193   2.650  64.311  1.00  0.00           H  
+ATOM    915  N1  DA  1  28       0.769   0.079  64.271  1.00  0.00           N  
+ATOM    916  C2  DA  1  28       2.065  -0.223  64.325  1.00  0.00           C  
+ATOM    917  H2  DA  1  28       2.382  -1.255  64.282  1.00  0.00           H  
+ATOM    918  N3  DA  1  28       3.101   0.580  64.429  1.00  0.00           N  
+ATOM    919  C4  DA  1  28       2.705   1.868  64.482  1.00  0.00           C  
+ATOM    920  C3' DA  1  28       6.858   4.420  64.885  1.00  0.00           C  
+ATOM    921  H3' DA  1  28       7.164   5.460  64.774  1.00  0.00           H  
+ATOM    922  C2' DA  1  28       5.664   4.141  63.973  1.00  0.00           C  
+ATOM    923  H2' DA  1  28       5.344   5.069  63.498  1.00  0.00           H  
+ATOM    924 H2'' DA  1  28       5.952   3.422  63.206  1.00  0.00           H  
+ATOM    925  O3' DA  1  28       7.933   3.562  64.527  1.00  0.00           O  
+ATOM    926  P   DA  1  29       8.308   3.390  62.981  1.00  0.00           P  
+ATOM    927  OP1 DA  1  29       9.773   3.228  62.840  1.00  0.00           O  
+ATOM    928  OP2 DA  1  29       7.705   4.493  62.199  1.00  0.00           O  
+ATOM    929  O5' DA  1  29       7.575   2.013  62.628  1.00  0.00           O  
+ATOM    930  C5' DA  1  29       7.588   0.948  63.596  1.00  0.00           C  
+ATOM    931  H5' DA  1  29       6.754   1.037  64.292  1.00  0.00           H  
+ATOM    932 H5'' DA  1  29       8.528   1.010  64.145  1.00  0.00           H  
+ATOM    933  C4' DA  1  29       7.509  -0.394  62.893  1.00  0.00           C  
+ATOM    934  H4' DA  1  29       7.815  -1.219  63.536  1.00  0.00           H  
+ATOM    935  O4' DA  1  29       6.120  -0.616  62.663  1.00  0.00           O  
+ATOM    936  C1' DA  1  29       5.785  -0.547  61.292  1.00  0.00           C  
+ATOM    937  H1' DA  1  29       5.425  -1.487  60.875  1.00  0.00           H  
+ATOM    938  N9  DA  1  29       4.589   0.336  61.210  1.00  0.00           N  
+ATOM    939  C8  DA  1  29       4.523   1.711  61.225  1.00  0.00           C  
+ATOM    940  H8  DA  1  29       5.432   2.294  61.257  1.00  0.00           H  
+ATOM    941  N7  DA  1  29       3.318   2.182  61.136  1.00  0.00           N  
+ATOM    942  C5  DA  1  29       2.520   1.050  61.057  1.00  0.00           C  
+ATOM    943  C6  DA  1  29       1.131   0.875  60.945  1.00  0.00           C  
+ATOM    944  N6  DA  1  29       0.260   1.892  60.891  1.00  0.00           N  
+ATOM    945  H61 DA  1  29      -0.729   1.706  60.810  1.00  0.00           H  
+ATOM    946  H62 DA  1  29       0.593   2.845  60.931  1.00  0.00           H  
+ATOM    947  N1  DA  1  29       0.669  -0.388  60.891  1.00  0.00           N  
+ATOM    948  C2  DA  1  29       1.540  -1.394  60.945  1.00  0.00           C  
+ATOM    949  H2  DA  1  29       1.189  -2.415  60.902  1.00  0.00           H  
+ATOM    950  N3  DA  1  29       2.850  -1.354  61.049  1.00  0.00           N  
+ATOM    951  C4  DA  1  29       3.287  -0.079  61.102  1.00  0.00           C  
+ATOM    952  C3' DA  1  29       8.146  -0.455  61.505  1.00  0.00           C  
+ATOM    953  H3' DA  1  29       9.005   0.207  61.395  1.00  0.00           H  
+ATOM    954  C2' DA  1  29       7.016   0.021  60.593  1.00  0.00           C  
+ATOM    955  H2' DA  1  29       7.302   0.959  60.118  1.00  0.00           H  
+ATOM    956 H2'' DA  1  29       6.826  -0.730  59.826  1.00  0.00           H  
+ATOM    957  O3' DA  1  29       8.512  -1.781  61.147  1.00  0.00           O  
+ATOM    958  P   DA  1  30       8.714  -2.140  59.601  1.00  0.00           P  
+ATOM    959  OP1 DA  1  30       9.804  -3.133  59.460  1.00  0.00           O  
+ATOM    960  OP2 DA  1  30       8.874  -0.894  58.819  1.00  0.00           O  
+ATOM    961  O5' DA  1  30       7.312  -2.824  59.248  1.00  0.00           O  
+ATOM    962  C5' DA  1  30       6.696  -3.693  60.216  1.00  0.00           C  
+ATOM    963  H5' DA  1  30       6.074  -3.130  60.911  1.00  0.00           H  
+ATOM    964 H5'' DA  1  30       7.492  -4.195  60.766  1.00  0.00           H  
+ATOM    965  C4' DA  1  30       5.843  -4.732  59.513  1.00  0.00           C  
+ATOM    966  H4' DA  1  30       5.606  -5.579  60.157  1.00  0.00           H  
+ATOM    967  O4' DA  1  30       4.589  -4.096  59.283  1.00  0.00           O  
+ATOM    968  C1' DA  1  30       4.359  -3.843  57.912  1.00  0.00           C  
+ATOM    969  H1' DA  1  30       3.515  -4.392  57.494  1.00  0.00           H  
+ATOM    970  N9  DA  1  30       3.910  -2.425  57.830  1.00  0.00           N  
+ATOM    971  C8  DA  1  30       4.665  -1.274  57.845  1.00  0.00           C  
+ATOM    972  H8  DA  1  30       5.743  -1.336  57.877  1.00  0.00           H  
+ATOM    973  N7  DA  1  30       3.967  -0.185  57.756  1.00  0.00           N  
+ATOM    974  C5  DA  1  30       2.656  -0.632  57.677  1.00  0.00           C  
+ATOM    975  C6  DA  1  30       1.429   0.043  57.565  1.00  0.00           C  
+ATOM    976  N6  DA  1  30       1.322   1.378  57.511  1.00  0.00           N  
+ATOM    977  H61 DA  1  30       0.412   1.809  57.430  1.00  0.00           H  
+ATOM    978  H62 DA  1  30       2.151   1.953  57.551  1.00  0.00           H  
+ATOM    979  N1  DA  1  30       0.313  -0.707  57.511  1.00  0.00           N  
+ATOM    980  C2  DA  1  30       0.426  -2.033  57.565  1.00  0.00           C  
+ATOM    981  H2  DA  1  30      -0.457  -2.653  57.522  1.00  0.00           H  
+ATOM    982  N3  DA  1  30       1.510  -2.770  57.669  1.00  0.00           N  
+ATOM    983  C4  DA  1  30       2.613  -1.996  57.722  1.00  0.00           C  
+ATOM    984  C3' DA  1  30       6.323  -5.157  58.125  1.00  0.00           C  
+ATOM    985  H3' DA  1  30       7.407  -5.127  58.014  1.00  0.00           H  
+ATOM    986  C2' DA  1  30       5.688  -4.107  57.213  1.00  0.00           C  
+ATOM    987  H2' DA  1  30       6.471  -3.516  56.738  1.00  0.00           H  
+ATOM    988 H2'' DA  1  30       5.093  -4.603  56.446  1.00  0.00           H  
+ATOM    989  O3' DA  1  30       5.839  -6.444  57.767  1.00  0.00           O  
+ATOM    990  P   DA  1  31       5.792  -6.854  56.221  1.00  0.00           P  
+ATOM    991  OP1 DA  1  31       6.090  -8.297  56.080  1.00  0.00           O  
+ATOM    992  OP2 DA  1  31       6.654  -5.939  55.439  1.00  0.00           O  
+ATOM    993  O5' DA  1  31       4.255  -6.582  55.868  1.00  0.00           O  
+ATOM    994  C5' DA  1  31       3.246  -6.924  56.836  1.00  0.00           C  
+ATOM    995  H5' DA  1  31       3.073  -6.103  57.532  1.00  0.00           H  
+ATOM    996 H5'' DA  1  31       3.595  -7.798  57.385  1.00  0.00           H  
+ATOM    997  C4' DA  1  31       1.946  -7.263  56.133  1.00  0.00           C  
+ATOM    998  H4' DA  1  31       1.256  -7.809  56.777  1.00  0.00           H  
+ATOM    999  O4' DA  1  31       1.305  -6.011  55.903  1.00  0.00           O  
+ATOM   1000  C1' DA  1  31       1.268  -5.671  54.532  1.00  0.00           C  
+ATOM   1001  H1' DA  1  31       0.263  -5.619  54.114  1.00  0.00           H  
+ATOM   1002  N9  DA  1  31       1.738  -4.260  54.450  1.00  0.00           N  
+ATOM   1003  C8  DA  1  31       3.025  -3.773  54.465  1.00  0.00           C  
+ATOM   1004  H8  DA  1  31       3.861  -4.457  54.497  1.00  0.00           H  
+ATOM   1005  N7  DA  1  31       3.100  -2.481  54.376  1.00  0.00           N  
+ATOM   1006  C5  DA  1  31       1.777  -2.073  54.297  1.00  0.00           C  
+ATOM   1007  C6  DA  1  31       1.181  -0.806  54.185  1.00  0.00           C  
+ATOM   1008  N6  DA  1  31       1.880   0.338  54.131  1.00  0.00           N  
+ATOM   1009  H61 DA  1  31       1.397   1.221  54.050  1.00  0.00           H  
+ATOM   1010  H62 DA  1  31       2.889   0.316  54.171  1.00  0.00           H  
+ATOM   1011  N1  DA  1  31      -0.162  -0.756  54.131  1.00  0.00           N  
+ATOM   1012  C2  DA  1  31      -0.850  -1.895  54.185  1.00  0.00           C  
+ATOM   1013  H2  DA  1  31      -1.929  -1.877  54.142  1.00  0.00           H  
+ATOM   1014  N3  DA  1  31      -0.407  -3.129  54.289  1.00  0.00           N  
+ATOM   1015  C4  DA  1  31       0.941  -3.150  54.342  1.00  0.00           C  
+ATOM   1016  C3' DA  1  31       2.084  -7.888  54.745  1.00  0.00           C  
+ATOM   1017  H3' DA  1  31       2.978  -8.501  54.634  1.00  0.00           H  
+ATOM   1018  C2' DA  1  31       2.188  -6.666  53.833  1.00  0.00           C  
+ATOM   1019  H2' DA  1  31       3.169  -6.649  53.358  1.00  0.00           H  
+ATOM   1020 H2'' DA  1  31       1.415  -6.717  53.067  1.00  0.00           H  
+ATOM   1021  O3' DA  1  31       0.936  -8.645  54.387  1.00  0.00           O  
+ATOM   1022  P   DA  1  32       0.657  -8.949  52.841  1.00  0.00           P  
+ATOM   1023  OP1 DA  1  32       0.050 -10.292  52.700  1.00  0.00           O  
+ATOM   1024  OP2 DA  1  32       1.892  -8.716  52.059  1.00  0.00           O  
+ATOM   1025  O5' DA  1  32      -0.427  -7.826  52.488  1.00  0.00           O  
+ATOM   1026  C5' DA  1  32      -1.443  -7.510  53.456  1.00  0.00           C  
+ATOM   1027  H5' DA  1  32      -1.100  -6.745  54.153  1.00  0.00           H  
+ATOM   1028 H5'' DA  1  32      -1.674  -8.423  54.005  1.00  0.00           H  
+ATOM   1029  C4' DA  1  32      -2.695  -7.020  52.753  1.00  0.00           C  
+ATOM   1030  H4' DA  1  32      -3.574  -7.056  53.396  1.00  0.00           H  
+ATOM   1031  O4' DA  1  32      -2.477  -5.630  52.523  1.00  0.00           O  
+ATOM   1032  C1' DA  1  32      -2.308  -5.333  51.152  1.00  0.00           C  
+ATOM   1033  H1' DA  1  32      -3.091  -4.700  50.735  1.00  0.00           H  
+ATOM   1034  N9  DA  1  32      -1.098  -4.468  51.070  1.00  0.00           N  
+ATOM   1035  C8  DA  1  32       0.229  -4.831  51.085  1.00  0.00           C  
+ATOM   1036  H8  DA  1  32       0.503  -5.875  51.117  1.00  0.00           H  
+ATOM   1037  N7  DA  1  32       1.050  -3.830  50.996  1.00  0.00           N  
+ATOM   1038  C5  DA  1  32       0.219  -2.721  50.917  1.00  0.00           C  
+ATOM   1039  C6  DA  1  32       0.482  -1.346  50.805  1.00  0.00           C  
+ATOM   1040  N6  DA  1  32       1.719  -0.832  50.751  1.00  0.00           N  
+ATOM   1041  H61 DA  1  32       1.848   0.166  50.670  1.00  0.00           H  
+ATOM   1042  H62 DA  1  32       2.522  -1.443  50.791  1.00  0.00           H  
+ATOM   1043  N1  DA  1  32      -0.575  -0.516  50.751  1.00  0.00           N  
+ATOM   1044  C2  DA  1  32      -1.802  -1.033  50.805  1.00  0.00           C  
+ATOM   1045  H2  DA  1  32      -2.665  -0.385  50.762  1.00  0.00           H  
+ATOM   1046  N3  DA  1  32      -2.168  -2.292  50.909  1.00  0.00           N  
+ATOM   1047  C4  DA  1  32      -1.091  -3.102  50.962  1.00  0.00           C  
+ATOM   1048  C3' DA  1  32      -2.950  -7.607  51.365  1.00  0.00           C  
+ATOM   1049  H3' DA  1  32      -2.586  -8.629  51.254  1.00  0.00           H  
+ATOM   1050  C2' DA  1  32      -2.148  -6.679  50.453  1.00  0.00           C  
+ATOM   1051  H2' DA  1  32      -1.344  -7.241  49.978  1.00  0.00           H  
+ATOM   1052 H2'' DA  1  32      -2.804  -6.267  49.686  1.00  0.00           H  
+ATOM   1053  O3' DA  1  32      -4.324  -7.545  51.007  1.00  0.00           O  
+ATOM   1054  P   DA  1  33      -4.728  -7.626  49.461  1.00  0.00           P  
+ATOM   1055  OP1 DA  1  33      -6.009  -8.356  49.320  1.00  0.00           O  
+ATOM   1056  OP2 DA  1  33      -3.592  -8.164  48.679  1.00  0.00           O  
+ATOM   1057  O5' DA  1  33      -4.945  -6.081  49.108  1.00  0.00           O  
+ATOM   1058  C5' DA  1  33      -5.582  -5.227  50.076  1.00  0.00           C  
+ATOM   1059  H5' DA  1  33      -4.855  -4.809  50.772  1.00  0.00           H  
+ATOM   1060 H5'' DA  1  33      -6.306  -5.829  50.625  1.00  0.00           H  
+ATOM   1061  C4' DA  1  33      -6.306  -4.095  49.373  1.00  0.00           C  
+ATOM   1062  H4' DA  1  33      -7.038  -3.607  50.016  1.00  0.00           H  
+ATOM   1063  O4' DA  1  33      -5.313  -3.099  49.143  1.00  0.00           O  
+ATOM   1064  C1' DA  1  33      -5.002  -2.958  47.772  1.00  0.00           C  
+ATOM   1065  H1' DA  1  33      -5.264  -1.986  47.354  1.00  0.00           H  
+ATOM   1066  N9  DA  1  33      -3.515  -2.969  47.690  1.00  0.00           N  
+ATOM   1067  C8  DA  1  33      -2.654  -4.043  47.705  1.00  0.00           C  
+ATOM   1068  H8  DA  1  33      -3.046  -5.049  47.737  1.00  0.00           H  
+ATOM   1069  N7  DA  1  33      -1.402  -3.715  47.616  1.00  0.00           N  
+ATOM   1070  C5  DA  1  33      -1.422  -2.330  47.537  1.00  0.00           C  
+ATOM   1071  C6  DA  1  33      -0.401  -1.373  47.425  1.00  0.00           C  
+ATOM   1072  N6  DA  1  33       0.902  -1.684  47.371  1.00  0.00           N  
+ATOM   1073  H61 DA  1  33       1.593  -0.952  47.290  1.00  0.00           H  
+ATOM   1074  H62 DA  1  33       1.193  -2.650  47.411  1.00  0.00           H  
+ATOM   1075  N1  DA  1  33      -0.769  -0.079  47.371  1.00  0.00           N  
+ATOM   1076  C2  DA  1  33      -2.065   0.223  47.425  1.00  0.00           C  
+ATOM   1077  H2  DA  1  33      -2.382   1.255  47.382  1.00  0.00           H  
+ATOM   1078  N3  DA  1  33      -3.101  -0.580  47.529  1.00  0.00           N  
+ATOM   1079  C4  DA  1  33      -2.705  -1.868  47.582  1.00  0.00           C  
+ATOM   1080  C3' DA  1  33      -6.858  -4.420  47.985  1.00  0.00           C  
+ATOM   1081  H3' DA  1  33      -7.164  -5.460  47.874  1.00  0.00           H  
+ATOM   1082  C2' DA  1  33      -5.664  -4.141  47.073  1.00  0.00           C  
+ATOM   1083  H2' DA  1  33      -5.344  -5.069  46.598  1.00  0.00           H  
+ATOM   1084 H2'' DA  1  33      -5.952  -3.422  46.306  1.00  0.00           H  
+ATOM   1085  O3' DA  1  33      -7.933  -3.562  47.627  1.00  0.00           O  
+ATOM   1086  P   DA  1  34      -8.308  -3.390  46.081  1.00  0.00           P  
+ATOM   1087  OP1 DA  1  34      -9.773  -3.228  45.940  1.00  0.00           O  
+ATOM   1088  OP2 DA  1  34      -7.705  -4.493  45.299  1.00  0.00           O  
+ATOM   1089  O5' DA  1  34      -7.575  -2.013  45.728  1.00  0.00           O  
+ATOM   1090  C5' DA  1  34      -7.588  -0.948  46.696  1.00  0.00           C  
+ATOM   1091  H5' DA  1  34      -6.754  -1.037  47.392  1.00  0.00           H  
+ATOM   1092 H5'' DA  1  34      -8.528  -1.010  47.245  1.00  0.00           H  
+ATOM   1093  C4' DA  1  34      -7.509   0.394  45.993  1.00  0.00           C  
+ATOM   1094  H4' DA  1  34      -7.815   1.219  46.636  1.00  0.00           H  
+ATOM   1095  O4' DA  1  34      -6.120   0.616  45.763  1.00  0.00           O  
+ATOM   1096  C1' DA  1  34      -5.785   0.547  44.392  1.00  0.00           C  
+ATOM   1097  H1' DA  1  34      -5.425   1.487  43.975  1.00  0.00           H  
+ATOM   1098  N9  DA  1  34      -4.589  -0.336  44.310  1.00  0.00           N  
+ATOM   1099  C8  DA  1  34      -4.523  -1.711  44.325  1.00  0.00           C  
+ATOM   1100  H8  DA  1  34      -5.432  -2.294  44.357  1.00  0.00           H  
+ATOM   1101  N7  DA  1  34      -3.318  -2.182  44.236  1.00  0.00           N  
+ATOM   1102  C5  DA  1  34      -2.520  -1.050  44.157  1.00  0.00           C  
+ATOM   1103  C6  DA  1  34      -1.131  -0.875  44.045  1.00  0.00           C  
+ATOM   1104  N6  DA  1  34      -0.260  -1.892  43.991  1.00  0.00           N  
+ATOM   1105  H61 DA  1  34       0.729  -1.706  43.910  1.00  0.00           H  
+ATOM   1106  H62 DA  1  34      -0.593  -2.845  44.031  1.00  0.00           H  
+ATOM   1107  N1  DA  1  34      -0.669   0.388  43.991  1.00  0.00           N  
+ATOM   1108  C2  DA  1  34      -1.540   1.394  44.045  1.00  0.00           C  
+ATOM   1109  H2  DA  1  34      -1.189   2.415  44.002  1.00  0.00           H  
+ATOM   1110  N3  DA  1  34      -2.850   1.354  44.149  1.00  0.00           N  
+ATOM   1111  C4  DA  1  34      -3.287   0.079  44.202  1.00  0.00           C  
+ATOM   1112  C3' DA  1  34      -8.146   0.455  44.605  1.00  0.00           C  
+ATOM   1113  H3' DA  1  34      -9.005  -0.207  44.495  1.00  0.00           H  
+ATOM   1114  C2' DA  1  34      -7.016  -0.021  43.693  1.00  0.00           C  
+ATOM   1115  H2' DA  1  34      -7.302  -0.959  43.218  1.00  0.00           H  
+ATOM   1116 H2'' DA  1  34      -6.826   0.730  42.926  1.00  0.00           H  
+ATOM   1117  O3' DA  1  34      -8.512   1.781  44.247  1.00  0.00           O  
+ATOM   1118  P   DA  1  35      -8.714   2.140  42.701  1.00  0.00           P  
+ATOM   1119  OP1 DA  1  35      -9.804   3.133  42.560  1.00  0.00           O  
+ATOM   1120  OP2 DA  1  35      -8.874   0.894  41.919  1.00  0.00           O  
+ATOM   1121  O5' DA  1  35      -7.312   2.824  42.348  1.00  0.00           O  
+ATOM   1122  C5' DA  1  35      -6.696   3.693  43.316  1.00  0.00           C  
+ATOM   1123  H5' DA  1  35      -6.074   3.130  44.011  1.00  0.00           H  
+ATOM   1124 H5'' DA  1  35      -7.492   4.195  43.866  1.00  0.00           H  
+ATOM   1125  C4' DA  1  35      -5.843   4.732  42.613  1.00  0.00           C  
+ATOM   1126  H4' DA  1  35      -5.606   5.579  43.257  1.00  0.00           H  
+ATOM   1127  O4' DA  1  35      -4.589   4.096  42.383  1.00  0.00           O  
+ATOM   1128  C1' DA  1  35      -4.359   3.843  41.012  1.00  0.00           C  
+ATOM   1129  H1' DA  1  35      -3.515   4.392  40.594  1.00  0.00           H  
+ATOM   1130  N9  DA  1  35      -3.910   2.425  40.930  1.00  0.00           N  
+ATOM   1131  C8  DA  1  35      -4.665   1.274  40.945  1.00  0.00           C  
+ATOM   1132  H8  DA  1  35      -5.743   1.336  40.977  1.00  0.00           H  
+ATOM   1133  N7  DA  1  35      -3.967   0.185  40.856  1.00  0.00           N  
+ATOM   1134  C5  DA  1  35      -2.656   0.632  40.777  1.00  0.00           C  
+ATOM   1135  C6  DA  1  35      -1.429  -0.043  40.665  1.00  0.00           C  
+ATOM   1136  N6  DA  1  35      -1.322  -1.378  40.611  1.00  0.00           N  
+ATOM   1137  H61 DA  1  35      -0.412  -1.809  40.530  1.00  0.00           H  
+ATOM   1138  H62 DA  1  35      -2.151  -1.953  40.651  1.00  0.00           H  
+ATOM   1139  N1  DA  1  35      -0.313   0.707  40.611  1.00  0.00           N  
+ATOM   1140  C2  DA  1  35      -0.426   2.033  40.665  1.00  0.00           C  
+ATOM   1141  H2  DA  1  35       0.457   2.653  40.622  1.00  0.00           H  
+ATOM   1142  N3  DA  1  35      -1.510   2.770  40.769  1.00  0.00           N  
+ATOM   1143  C4  DA  1  35      -2.613   1.996  40.822  1.00  0.00           C  
+ATOM   1144  C3' DA  1  35      -6.323   5.157  41.225  1.00  0.00           C  
+ATOM   1145  H3' DA  1  35      -7.407   5.127  41.114  1.00  0.00           H  
+ATOM   1146  C2' DA  1  35      -5.688   4.107  40.313  1.00  0.00           C  
+ATOM   1147  H2' DA  1  35      -6.471   3.516  39.838  1.00  0.00           H  
+ATOM   1148 H2'' DA  1  35      -5.093   4.603  39.546  1.00  0.00           H  
+ATOM   1149  O3' DA  1  35      -5.839   6.444  40.867  1.00  0.00           O  
+ATOM   1150  P   DA  1  36      -5.792   6.854  39.321  1.00  0.00           P  
+ATOM   1151  OP1 DA  1  36      -6.090   8.297  39.180  1.00  0.00           O  
+ATOM   1152  OP2 DA  1  36      -6.654   5.939  38.539  1.00  0.00           O  
+ATOM   1153  O5' DA  1  36      -4.255   6.582  38.968  1.00  0.00           O  
+ATOM   1154  C5' DA  1  36      -3.246   6.924  39.936  1.00  0.00           C  
+ATOM   1155  H5' DA  1  36      -3.073   6.103  40.632  1.00  0.00           H  
+ATOM   1156 H5'' DA  1  36      -3.595   7.798  40.485  1.00  0.00           H  
+ATOM   1157  C4' DA  1  36      -1.946   7.263  39.233  1.00  0.00           C  
+ATOM   1158  H4' DA  1  36      -1.256   7.809  39.877  1.00  0.00           H  
+ATOM   1159  O4' DA  1  36      -1.305   6.011  39.003  1.00  0.00           O  
+ATOM   1160  C1' DA  1  36      -1.268   5.671  37.632  1.00  0.00           C  
+ATOM   1161  H1' DA  1  36      -0.263   5.619  37.214  1.00  0.00           H  
+ATOM   1162  N9  DA  1  36      -1.738   4.260  37.550  1.00  0.00           N  
+ATOM   1163  C8  DA  1  36      -3.025   3.773  37.565  1.00  0.00           C  
+ATOM   1164  H8  DA  1  36      -3.861   4.457  37.597  1.00  0.00           H  
+ATOM   1165  N7  DA  1  36      -3.100   2.481  37.476  1.00  0.00           N  
+ATOM   1166  C5  DA  1  36      -1.777   2.073  37.397  1.00  0.00           C  
+ATOM   1167  C6  DA  1  36      -1.181   0.806  37.285  1.00  0.00           C  
+ATOM   1168  N6  DA  1  36      -1.880  -0.338  37.231  1.00  0.00           N  
+ATOM   1169  H61 DA  1  36      -1.397  -1.221  37.150  1.00  0.00           H  
+ATOM   1170  H62 DA  1  36      -2.889  -0.316  37.271  1.00  0.00           H  
+ATOM   1171  N1  DA  1  36       0.162   0.756  37.231  1.00  0.00           N  
+ATOM   1172  C2  DA  1  36       0.850   1.895  37.285  1.00  0.00           C  
+ATOM   1173  H2  DA  1  36       1.929   1.877  37.242  1.00  0.00           H  
+ATOM   1174  N3  DA  1  36       0.407   3.129  37.389  1.00  0.00           N  
+ATOM   1175  C4  DA  1  36      -0.941   3.150  37.442  1.00  0.00           C  
+ATOM   1176  C3' DA  1  36      -2.084   7.888  37.845  1.00  0.00           C  
+ATOM   1177  H3' DA  1  36      -2.978   8.501  37.734  1.00  0.00           H  
+ATOM   1178  C2' DA  1  36      -2.188   6.666  36.933  1.00  0.00           C  
+ATOM   1179  H2' DA  1  36      -3.169   6.649  36.458  1.00  0.00           H  
+ATOM   1180 H2'' DA  1  36      -1.415   6.717  36.167  1.00  0.00           H  
+ATOM   1181  O3' DA  1  36      -0.936   8.645  37.487  1.00  0.00           O  
+ATOM   1182  P   DA  1  37      -0.657   8.949  35.941  1.00  0.00           P  
+ATOM   1183  OP1 DA  1  37      -0.050  10.292  35.800  1.00  0.00           O  
+ATOM   1184  OP2 DA  1  37      -1.892   8.716  35.159  1.00  0.00           O  
+ATOM   1185  O5' DA  1  37       0.427   7.826  35.588  1.00  0.00           O  
+ATOM   1186  C5' DA  1  37       1.443   7.510  36.556  1.00  0.00           C  
+ATOM   1187  H5' DA  1  37       1.100   6.745  37.253  1.00  0.00           H  
+ATOM   1188 H5'' DA  1  37       1.674   8.423  37.105  1.00  0.00           H  
+ATOM   1189  C4' DA  1  37       2.695   7.020  35.853  1.00  0.00           C  
+ATOM   1190  H4' DA  1  37       3.574   7.056  36.496  1.00  0.00           H  
+ATOM   1191  O4' DA  1  37       2.477   5.630  35.623  1.00  0.00           O  
+ATOM   1192  C1' DA  1  37       2.308   5.333  34.252  1.00  0.00           C  
+ATOM   1193  H1' DA  1  37       3.091   4.700  33.835  1.00  0.00           H  
+ATOM   1194  N9  DA  1  37       1.098   4.468  34.170  1.00  0.00           N  
+ATOM   1195  C8  DA  1  37      -0.229   4.831  34.185  1.00  0.00           C  
+ATOM   1196  H8  DA  1  37      -0.503   5.875  34.217  1.00  0.00           H  
+ATOM   1197  N7  DA  1  37      -1.050   3.830  34.096  1.00  0.00           N  
+ATOM   1198  C5  DA  1  37      -0.219   2.721  34.017  1.00  0.00           C  
+ATOM   1199  C6  DA  1  37      -0.482   1.346  33.905  1.00  0.00           C  
+ATOM   1200  N6  DA  1  37      -1.719   0.832  33.851  1.00  0.00           N  
+ATOM   1201  H61 DA  1  37      -1.848  -0.166  33.770  1.00  0.00           H  
+ATOM   1202  H62 DA  1  37      -2.522   1.443  33.891  1.00  0.00           H  
+ATOM   1203  N1  DA  1  37       0.575   0.516  33.851  1.00  0.00           N  
+ATOM   1204  C2  DA  1  37       1.802   1.033  33.905  1.00  0.00           C  
+ATOM   1205  H2  DA  1  37       2.665   0.385  33.862  1.00  0.00           H  
+ATOM   1206  N3  DA  1  37       2.168   2.292  34.009  1.00  0.00           N  
+ATOM   1207  C4  DA  1  37       1.091   3.102  34.062  1.00  0.00           C  
+ATOM   1208  C3' DA  1  37       2.950   7.607  34.465  1.00  0.00           C  
+ATOM   1209  H3' DA  1  37       2.586   8.629  34.354  1.00  0.00           H  
+ATOM   1210  C2' DA  1  37       2.148   6.679  33.553  1.00  0.00           C  
+ATOM   1211  H2' DA  1  37       1.344   7.241  33.078  1.00  0.00           H  
+ATOM   1212 H2'' DA  1  37       2.804   6.267  32.786  1.00  0.00           H  
+ATOM   1213  O3' DA  1  37       4.324   7.545  34.107  1.00  0.00           O  
+ATOM   1214  P   DT  1  38       4.728   7.626  32.561  1.00  0.00           P  
+ATOM   1215  OP1 DT  1  38       6.009   8.356  32.420  1.00  0.00           O  
+ATOM   1216  OP2 DT  1  38       3.592   8.164  31.779  1.00  0.00           O  
+ATOM   1217  O5' DT  1  38       4.945   6.081  32.208  1.00  0.00           O  
+ATOM   1218  C5' DT  1  38       5.582   5.227  33.176  1.00  0.00           C  
+ATOM   1219  H5' DT  1  38       4.855   4.809  33.872  1.00  0.00           H  
+ATOM   1220 H5'' DT  1  38       6.306   5.829  33.725  1.00  0.00           H  
+ATOM   1221  C4' DT  1  38       6.306   4.095  32.473  1.00  0.00           C  
+ATOM   1222  H4' DT  1  38       7.038   3.607  33.116  1.00  0.00           H  
+ATOM   1223  O4' DT  1  38       5.313   3.099  32.243  1.00  0.00           O  
+ATOM   1224  C1' DT  1  38       5.002   2.958  30.872  1.00  0.00           C  
+ATOM   1225  H1' DT  1  38       5.263   1.978  30.471  1.00  0.00           H  
+ATOM   1226  N1  DT  1  38       3.515   2.969  30.790  1.00  0.00           N  
+ATOM   1227  C6  DT  1  38       2.818   4.148  30.820  1.00  0.00           C  
+ATOM   1228  H6  DT  1  38       3.350   5.087  30.859  1.00  0.00           H  
+ATOM   1229  C5  DT  1  38       1.477   4.168  30.747  1.00  0.00           C  
+ATOM   1230  C7  DT  1  38       0.704   5.454  30.778  1.00  0.00           C  
+ATOM   1231  H71 DT  1  38       1.005   6.080  29.938  1.00  0.00           H  
+ATOM   1232  H72 DT  1  38      -0.362   5.239  30.707  1.00  0.00           H  
+ATOM   1233  H73 DT  1  38       0.907   5.978  31.712  1.00  0.00           H  
+ATOM   1234  C4  DT  1  38       0.726   2.941  30.634  1.00  0.00           C  
+ATOM   1235  O4  DT  1  38      -0.502   2.859  30.561  1.00  0.00           O  
+ATOM   1236  N3  DT  1  38       1.506   1.802  30.611  1.00  0.00           N  
+ATOM   1237  H3  DT  1  38       0.984   0.849  30.525  1.00  0.00           H  
+ATOM   1238  C2  DT  1  38       2.884   1.752  30.685  1.00  0.00           C  
+ATOM   1239  O2  DT  1  38       3.489   0.694  30.657  1.00  0.00           O  
+ATOM   1240  C3' DT  1  38       6.858   4.420  31.085  1.00  0.00           C  
+ATOM   1241  H3' DT  1  38       7.164   5.460  30.974  1.00  0.00           H  
+ATOM   1242  C2' DT  1  38       5.664   4.141  30.173  1.00  0.00           C  
+ATOM   1243  H2' DT  1  38       5.344   5.069  29.698  1.00  0.00           H  
+ATOM   1244 H2'' DT  1  38       5.952   3.422  29.406  1.00  0.00           H  
+ATOM   1245  O3' DT  1  38       7.933   3.562  30.727  1.00  0.00           O  
+ATOM   1246  P   DT  1  39       8.308   3.390  29.181  1.00  0.00           P  
+ATOM   1247  OP1 DT  1  39       9.773   3.228  29.040  1.00  0.00           O  
+ATOM   1248  OP2 DT  1  39       7.705   4.493  28.399  1.00  0.00           O  
+ATOM   1249  O5' DT  1  39       7.575   2.013  28.828  1.00  0.00           O  
+ATOM   1250  C5' DT  1  39       7.588   0.948  29.796  1.00  0.00           C  
+ATOM   1251  H5' DT  1  39       6.754   1.037  30.492  1.00  0.00           H  
+ATOM   1252 H5'' DT  1  39       8.528   1.010  30.345  1.00  0.00           H  
+ATOM   1253  C4' DT  1  39       7.509  -0.394  29.093  1.00  0.00           C  
+ATOM   1254  H4' DT  1  39       7.815  -1.219  29.736  1.00  0.00           H  
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+ATOM   1449  H1' DT  1  45      -3.508   4.393   6.811  1.00  0.00           H  
+ATOM   1450  N1  DT  1  45      -3.910   2.425   7.130  1.00  0.00           N  
+ATOM   1451  C6  DT  1  45      -4.816   1.398   7.160  1.00  0.00           C  
+ATOM   1452  H6  DT  1  45      -5.874   1.613   7.199  1.00  0.00           H  
+ATOM   1453  C5  DT  1  45      -4.420   0.117   7.087  1.00  0.00           C  
+ATOM   1454  C7  DT  1  45      -5.404  -1.015   7.118  1.00  0.00           C  
+ATOM   1455  H71 DT  1  45      -6.092  -0.922   6.278  1.00  0.00           H  
+ATOM   1456  H72 DT  1  45      -4.871  -1.963   7.047  1.00  0.00           H  
+ATOM   1457  H73 DT  1  45      -5.965  -0.984   8.052  1.00  0.00           H  
+ATOM   1458  C4  DT  1  45      -3.021  -0.218   6.974  1.00  0.00           C  
+ATOM   1459  O4  DT  1  45      -2.564  -1.361   6.901  1.00  0.00           O  
+ATOM   1460  N3  DT  1  45      -2.180   0.876   6.951  1.00  0.00           N  
+ATOM   1461  H3  DT  1  45      -1.112   0.674   6.865  1.00  0.00           H  
+ATOM   1462  C2  DT  1  45      -2.558   2.202   7.025  1.00  0.00           C  
+ATOM   1463  O2  DT  1  45      -1.738   3.103   6.997  1.00  0.00           O  
+ATOM   1464  C3' DT  1  45      -6.323   5.157   7.425  1.00  0.00           C  
+ATOM   1465  H3' DT  1  45      -7.407   5.127   7.314  1.00  0.00           H  
+ATOM   1466  C2' DT  1  45      -5.688   4.107   6.513  1.00  0.00           C  
+ATOM   1467  H2' DT  1  45      -6.471   3.516   6.038  1.00  0.00           H  
+ATOM   1468 H2'' DT  1  45      -5.093   4.603   5.746  1.00  0.00           H  
+ATOM   1469  O3' DT  1  45      -5.839   6.444   7.067  1.00  0.00           O  
+ATOM   1470  P   DT  1  46      -5.792   6.854   5.521  1.00  0.00           P  
+ATOM   1471  OP1 DT  1  46      -6.090   8.297   5.380  1.00  0.00           O  
+ATOM   1472  OP2 DT  1  46      -6.654   5.939   4.739  1.00  0.00           O  
+ATOM   1473  O5' DT  1  46      -4.255   6.582   5.168  1.00  0.00           O  
+ATOM   1474  C5' DT  1  46      -3.246   6.924   6.136  1.00  0.00           C  
+ATOM   1475  H5' DT  1  46      -3.073   6.103   6.832  1.00  0.00           H  
+ATOM   1476 H5'' DT  1  46      -3.595   7.798   6.685  1.00  0.00           H  
+ATOM   1477  C4' DT  1  46      -1.946   7.263   5.433  1.00  0.00           C  
+ATOM   1478  H4' DT  1  46      -1.256   7.809   6.077  1.00  0.00           H  
+ATOM   1479  O4' DT  1  46      -1.305   6.011   5.203  1.00  0.00           O  
+ATOM   1480  C1' DT  1  46      -1.268   5.671   3.832  1.00  0.00           C  
+ATOM   1481  H1' DT  1  46      -0.256   5.616   3.431  1.00  0.00           H  
+ATOM   1482  N1  DT  1  46      -1.738   4.260   3.750  1.00  0.00           N  
+ATOM   1483  C6  DT  1  46      -3.074   3.962   3.780  1.00  0.00           C  
+ATOM   1484  H6  DT  1  46      -3.803   4.758   3.819  1.00  0.00           H  
+ATOM   1485  C5  DT  1  46      -3.508   2.693   3.707  1.00  0.00           C  
+ATOM   1486  C7  DT  1  46      -4.969   2.355   3.738  1.00  0.00           C  
+ATOM   1487  H71 DT  1  46      -5.471   2.835   2.898  1.00  0.00           H  
+ATOM   1488  H72 DT  1  46      -5.094   1.275   3.667  1.00  0.00           H  
+ATOM   1489  H73 DT  1  46      -5.405   2.710   4.672  1.00  0.00           H  
+ATOM   1490  C4  DT  1  46      -2.572   1.599   3.594  1.00  0.00           C  
+ATOM   1491  O4  DT  1  46      -2.874   0.406   3.521  1.00  0.00           O  
+ATOM   1492  N3  DT  1  46      -1.249   1.990   3.571  1.00  0.00           N  
+ATOM   1493  H3  DT  1  46      -0.504   1.199   3.485  1.00  0.00           H  
+ATOM   1494  C2  DT  1  46      -0.775   3.285   3.645  1.00  0.00           C  
+ATOM   1495  O2  DT  1  46       0.418   3.532   3.617  1.00  0.00           O  
+ATOM   1496  C3' DT  1  46      -2.084   7.888   4.045  1.00  0.00           C  
+ATOM   1497  H3' DT  1  46      -2.978   8.501   3.934  1.00  0.00           H  
+ATOM   1498  C2' DT  1  46      -2.188   6.666   3.133  1.00  0.00           C  
+ATOM   1499  H2' DT  1  46      -3.169   6.649   2.658  1.00  0.00           H  
+ATOM   1500 H2'' DT  1  46      -1.415   6.717   2.367  1.00  0.00           H  
+ATOM   1501  O3' DT  1  46      -0.936   8.645   3.687  1.00  0.00           O  
+ATOM   1502  P   DT3 1  47      -0.657   8.949   2.141  1.00  0.00           P  
+ATOM   1503  OP1 DT3 1  47      -0.050  10.292   2.000  1.00  0.00           O  
+ATOM   1504  OP2 DT3 1  47      -1.892   8.716   1.359  1.00  0.00           O  
+ATOM   1505  O5' DT3 1  47       0.427   7.826   1.788  1.00  0.00           O  
+ATOM   1506  C5' DT3 1  47       1.443   7.510   2.756  1.00  0.00           C  
+ATOM   1507  H5' DT3 1  47       1.100   6.745   3.453  1.00  0.00           H  
+ATOM   1508 H5'' DT3 1  47       1.674   8.423   3.305  1.00  0.00           H  
+ATOM   1509  C4' DT3 1  47       2.695   7.020   2.053  1.00  0.00           C  
+ATOM   1510  H4' DT3 1  47       3.574   7.056   2.696  1.00  0.00           H  
+ATOM   1511  O4' DT3 1  47       2.477   5.630   1.823  1.00  0.00           O  
+ATOM   1512  C1' DT3 1  47       2.308   5.333   0.452  1.00  0.00           C  
+ATOM   1513  H1' DT3 1  47       3.094   4.693   0.051  1.00  0.00           H  
+ATOM   1514  N1  DT3 1  47       1.098   4.468   0.370  1.00  0.00           N  
+ATOM   1515  C6  DT3 1  47      -0.158   5.012   0.400  1.00  0.00           C  
+ATOM   1516  H6  DT3 1  47      -0.280   6.084   0.439  1.00  0.00           H  
+ATOM   1517  C5  DT3 1  47      -1.255   4.240   0.327  1.00  0.00           C  
+ATOM   1518  C7  DT3 1  47      -2.636   4.826   0.358  1.00  0.00           C  
+ATOM   1519  H71 DT3 1  47      -2.760   5.509  -0.482  1.00  0.00           H  
+ATOM   1520  H72 DT3 1  47      -3.373   4.026   0.287  1.00  0.00           H  
+ATOM   1521  H73 DT3 1  47      -2.780   5.369   1.292  1.00  0.00           H  
+ATOM   1522  C4  DT3 1  47      -1.141   2.806   0.214  1.00  0.00           C  
+ATOM   1523  O4  DT3 1  47      -2.087   2.018   0.141  1.00  0.00           O  
+ATOM   1524  N3  DT3 1  47       0.159   2.344   0.191  1.00  0.00           N  
+ATOM   1525  H3  DT3 1  47       0.296   1.266   0.105  1.00  0.00           H  
+ATOM   1526  C2  DT3 1  47       1.304   3.113   0.265  1.00  0.00           C  
+ATOM   1527  O2  DT3 1  47       2.414   2.612   0.237  1.00  0.00           O  
+ATOM   1528  C3' DT3 1  47       2.950   7.607   0.665  1.00  0.00           C  
+ATOM   1529  H3' DT3 1  47       2.586   8.629   0.554  1.00  0.00           H  
+ATOM   1530  C2' DT3 1  47       2.148   6.679  -0.247  1.00  0.00           C  
+ATOM   1531  H2' DT3 1  47       1.344   7.241  -0.722  1.00  0.00           H  
+ATOM   1532 H2'' DT3 1  47       2.804   6.267  -1.014  1.00  0.00           H  
+ATOM   1533  O3' DT3 1  47       4.324   7.545   0.307  1.00  0.00           O  
+ATOM   1534 HO3' DT3 1  47       4.534   7.903  -0.559  1.00  0.00           H  
+CONECT    1    2                                                      
+CONECT    2    1    3                                                 
+CONECT    3    2    5    6    4                                       
+CONECT    4    3                                                      
+CONECT    5    3                                                      
+CONECT    6    3    7    8   25                                       
+CONECT    7    6                                                      
+CONECT    8    6    9                                                 
+CONECT    9    8   10   11   27                                       
+CONECT   10    9                                                      
+CONECT   11    9   12   24                                            
+CONECT   12   11   13   14                                            
+CONECT   13   12                                                      
+CONECT   14   12   15                                                 
+CONECT   15   14   16   24                                            
+CONECT   16   17   15   20                                            
+CONECT   17   16   19   18                                            
+CONECT   18   17                                                      
+CONECT   19   17                                                      
+CONECT   20   21   16                                                 
+CONECT   21   20   22   23                                            
+CONECT   22   21                                                      
+CONECT   23   24   21                                                 
+CONECT   24   15   23   11                                            
+CONECT   25    6   26   27   30                                       
+CONECT   26   25                                                      
+CONECT   27   28    9   25   29                                       
+CONECT   28   27                                                      
+CONECT   29   27                                                      
+CONECT   30   25   31                                                 
+CONECT   31   32   33   30   34                                       
+CONECT   32   31                                                      
+CONECT   33   31                                                      
+CONECT   34   31   35                                                 
+CONECT   35   36   37   38   34                                       
+CONECT   36   35                                                      
+CONECT   37   35                                                      
+CONECT   38   35   39   57   40                                       
+CONECT   39   38                                                      
+CONECT   40   41   38                                                 
+CONECT   41   40   42   43   59                                       
+CONECT   42   41                                                      
+CONECT   43   56   41   44                                            
+CONECT   44   45   46   43                                            
+CONECT   45   44                                                      
+CONECT   46   44   47                                                 
+CONECT   47   56   46   48                                            
+CONECT   48   47   49   52                                            
+CONECT   49   51   48   50                                            
+CONECT   50   49                                                      
+CONECT   51   49                                                      
+CONECT   52   48   53                                                 
+CONECT   53   54   52   55                                            
+CONECT   54   53                                                      
+CONECT   55   56   53                                                 
+CONECT   56   47   55   43                                            
+CONECT   57   58   38   59   62                                       
+CONECT   58   57                                                      
+CONECT   59   61   41   57   60                                       
+CONECT   60   59                                                      
+CONECT   61   59                                                      
+CONECT   62   57   63                                                 
+CONECT   63   65   64   66   62                                       
+CONECT   64   63                                                      
+CONECT   65   63                                                      
+CONECT   66   67   63                                                 
+CONECT   67   66   68   69   70                                       
+CONECT   68   67                                                      
+CONECT   69   67                                                      
+CONECT   70   89   71   72   67                                       
+CONECT   71   70                                                      
+CONECT   72   70   73                                                 
+CONECT   73   91   72   74   75                                       
+CONECT   74   73                                                      
+CONECT   75   88   73   76                                            
+CONECT   76   75   77   78                                            
+CONECT   77   76                                                      
+CONECT   78   76   79                                                 
+CONECT   79   88   78   80                                            
+CONECT   80   79   81   84                                            
+CONECT   81   80   82   83                                            
+CONECT   82   81                                                      
+CONECT   83   81                                                      
+CONECT   84   80   85                                                 
+CONECT   85   86   87   84                                            
+CONECT   86   85                                                      
+CONECT   87   85   88                                                 
+CONECT   88   79   87   75                                            
+CONECT   89   70   90   91   94                                       
+CONECT   90   89                                                      
+CONECT   91   73   89   92   93                                       
+CONECT   92   91                                                      
+CONECT   93   91                                                      
+CONECT   94   89   95                                                 
+CONECT   95   94   96   97   98                                       
+CONECT   96   95                                                      
+CONECT   97   95                                                      
+CONECT   98   95   99                                                 
+CONECT   99  101   98  100  102                                       
+CONECT  100   99                                                      
+CONECT  101   99                                                      
+CONECT  102   99  103  104  121                                       
+CONECT  103  102                                                      
+CONECT  104  102  105                                                 
+CONECT  105  106  107  104  123                                       
+CONECT  106  105                                                      
+CONECT  107  105  108  120                                            
+CONECT  108  107  109  110                                            
+CONECT  109  108                                                      
+CONECT  110  111  108                                                 
+CONECT  111  110  120  112                                            
+CONECT  112  116  113  111                                            
+CONECT  113  112  114  115                                            
+CONECT  114  113                                                      
+CONECT  115  113                                                      
+CONECT  116  112  117                                                 
+CONECT  117  116  118  119                                            
+CONECT  118  117                                                      
+CONECT  119  117  120                                                 
+CONECT  120  111  119  107                                            
+CONECT  121  102  122  123  126                                       
+CONECT  122  121                                                      
+CONECT  123  105  121  124  125                                       
+CONECT  124  123                                                      
+CONECT  125  123                                                      
+CONECT  126  121  127                                                 
+CONECT  127  126  128  129  130                                       
+CONECT  128  127                                                      
+CONECT  129  127                                                      
+CONECT  130  127  131                                                 
+CONECT  131  130  132  133  134                                       
+CONECT  132  131                                                      
+CONECT  133  131                                                      
+CONECT  134  153  131  136  135                                       
+CONECT  135  134                                                      
+CONECT  136  134  137                                                 
+CONECT  137  138  139  155  136                                       
+CONECT  138  137                                                      
+CONECT  139  137  140  152                                            
+CONECT  140  139  141  142                                            
+CONECT  141  140                                                      
+CONECT  142  140  143                                                 
+CONECT  143  152  142  144                                            
+CONECT  144  145  143  148                                            
+CONECT  145  144  146  147                                            
+CONECT  146  145                                                      
+CONECT  147  145                                                      
+CONECT  148  149  144                                                 
+CONECT  149  148  150  151                                            
+CONECT  150  149                                                      
+CONECT  151  152  149                                                 
+CONECT  152  143  151  139                                            
+CONECT  153  134  155  154  158                                       
+CONECT  154  153                                                      
+CONECT  155  137  153  156  157                                       
+CONECT  156  155                                                      
+CONECT  157  155                                                      
+CONECT  158  153  159                                                 
+CONECT  159  158  160  161  162                                       
+CONECT  160  159                                                      
+CONECT  161  159                                                      
+CONECT  162  159  163                                                 
+CONECT  163  164  162  165  166                                       
+CONECT  164  163                                                      
+CONECT  165  163                                                      
+CONECT  166  163  167  168  185                                       
+CONECT  167  166                                                      
+CONECT  168  166  169                                                 
+CONECT  169  168  170  171  187                                       
+CONECT  170  169                                                      
+CONECT  171  169  172  184                                            
+CONECT  172  171  173  174                                            
+CONECT  173  172                                                      
+CONECT  174  172  175                                                 
+CONECT  175  174  176  184                                            
+CONECT  176  175  177  180                                            
+CONECT  177  176  178  179                                            
+CONECT  178  177                                                      
+CONECT  179  177                                                      
+CONECT  180  176  181                                                 
+CONECT  181  180  182  183                                            
+CONECT  182  181                                                      
+CONECT  183  184  181                                                 
+CONECT  184  175  183  171                                            
+CONECT  185  186  166  187  190                                       
+CONECT  186  185                                                      
+CONECT  187  169  185  188  189                                       
+CONECT  188  187                                                      
+CONECT  189  187                                                      
+CONECT  190  191  185                                                 
+CONECT  191  190  192  194  193                                       
+CONECT  192  191                                                      
+CONECT  193  191                                                      
+CONECT  194  191  195                                                 
+CONECT  195  194  196  197  198                                       
+CONECT  196  195                                                      
+CONECT  197  195                                                      
+CONECT  198  217  195  199  200                                       
+CONECT  199  198                                                      
+CONECT  200  198  201                                                 
+CONECT  201  219  200  202  203                                       
+CONECT  202  201                                                      
+CONECT  203  216  201  204                                            
+CONECT  204  203  205  206                                            
+CONECT  205  204                                                      
+CONECT  206  204  207                                                 
+CONECT  207  216  206  208                                            
+CONECT  208  212  207  209                                            
+CONECT  209  208  210  211                                            
+CONECT  210  209                                                      
+CONECT  211  209                                                      
+CONECT  212  208  213                                                 
+CONECT  213  214  215  212                                            
+CONECT  214  213                                                      
+CONECT  215  213  216                                                 
+CONECT  216  207  215  203                                            
+CONECT  217  198  218  219  222                                       
+CONECT  218  217                                                      
+CONECT  219  220  221  201  217                                       
+CONECT  220  219                                                      
+CONECT  221  219                                                      
+CONECT  222  217  223                                                 
+CONECT  223  224  222  225  226                                       
+CONECT  224  223                                                      
+CONECT  225  223                                                      
+CONECT  226  227  223                                                 
+CONECT  227  228  229  230  226                                       
+CONECT  228  227                                                      
+CONECT  229  227                                                      
+CONECT  230  227  231  232  249                                       
+CONECT  231  230                                                      
+CONECT  232  230  233                                                 
+CONECT  233  232  234  235  251                                       
+CONECT  234  233                                                      
+CONECT  235  233  236  248                                            
+CONECT  236  235  237  238                                            
+CONECT  237  236                                                      
+CONECT  238  236  239                                                 
+CONECT  239  238  240  248                                            
+CONECT  240  239  241  244                                            
+CONECT  241  240  242  243                                            
+CONECT  242  241                                                      
+CONECT  243  241                                                      
+CONECT  244  240  245                                                 
+CONECT  245  246  244  247                                            
+CONECT  246  245                                                      
+CONECT  247  245  248                                                 
+CONECT  248  239  247  235                                            
+CONECT  249  230  251  254  250                                       
+CONECT  250  249                                                      
+CONECT  251  233  249  252  253                                       
+CONECT  252  251                                                      
+CONECT  253  251                                                      
+CONECT  254  249  255                                                 
+CONECT  255  254  256  257  258                                       
+CONECT  256  255                                                      
+CONECT  257  255                                                      
+CONECT  258  255  259                                                 
+CONECT  259  258  260  261  262                                       
+CONECT  260  259                                                      
+CONECT  261  259                                                      
+CONECT  262  264  281  259  263                                       
+CONECT  263  262                                                      
+CONECT  264  262  265                                                 
+CONECT  265  264  267  283  266                                       
+CONECT  266  265                                                      
+CONECT  267  265  268  280                                            
+CONECT  268  267  270  269                                            
+CONECT  269  268                                                      
+CONECT  270  268  271                                                 
+CONECT  271  270  272  280                                            
+CONECT  272  271  276  273                                            
+CONECT  273  272  275  274                                            
+CONECT  274  273                                                      
+CONECT  275  273                                                      
+CONECT  276  272  277                                                 
+CONECT  277  276  278  279                                            
+CONECT  278  277                                                      
+CONECT  279  280  277                                                 
+CONECT  280  271  279  267                                            
+CONECT  281  262  282  283  286                                       
+CONECT  282  281                                                      
+CONECT  283  265  281  284  285                                       
+CONECT  284  283                                                      
+CONECT  285  283                                                      
+CONECT  286  281  287                                                 
+CONECT  287  288  289  286  290                                       
+CONECT  288  287                                                      
+CONECT  289  287                                                      
+CONECT  290  287  291                                                 
+CONECT  291  294  293  292  290                                       
+CONECT  292  291                                                      
+CONECT  293  291                                                      
+CONECT  294  291  313  295  296                                       
+CONECT  295  294                                                      
+CONECT  296  297  294                                                 
+CONECT  297  296  315  298  299                                       
+CONECT  298  297                                                      
+CONECT  299  312  297  300                                            
+CONECT  300  301  302  299                                            
+CONECT  301  300                                                      
+CONECT  302  300  303                                                 
+CONECT  303  304  312  302                                            
+CONECT  304  303  305  308                                            
+CONECT  305  304  307  306                                            
+CONECT  306  305                                                      
+CONECT  307  305                                                      
+CONECT  308  304  309                                                 
+CONECT  309  308  310  311                                            
+CONECT  310  309                                                      
+CONECT  311  309  312                                                 
+CONECT  312  303  311  299                                            
+CONECT  313  294  314  315  318                                       
+CONECT  314  313                                                      
+CONECT  315  297  313  316  317                                       
+CONECT  316  315                                                      
+CONECT  317  315                                                      
+CONECT  318  313  319                                                 
+CONECT  319  318  320  321  322                                       
+CONECT  320  319                                                      
+CONECT  321  319                                                      
+CONECT  322  319  323                                                 
+CONECT  323  322  324  325  326                                       
+CONECT  324  323                                                      
+CONECT  325  323                                                      
+CONECT  326  345  323  327  328                                       
+CONECT  327  326                                                      
+CONECT  328  329  326                                                 
+CONECT  329  331  347  328  330                                       
+CONECT  330  329                                                      
+CONECT  331  329  332  343                                            
+CONECT  332  331  334  333                                            
+CONECT  333  332                                                      
+CONECT  334  339  332  335                                            
+CONECT  335  338  334  336  337                                       
+CONECT  336  335                                                      
+CONECT  337  335                                                      
+CONECT  338  335                                                      
+CONECT  339  334  341  340                                            
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+CONECT  741  739                                                      
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+CONECT  786  784                                                      
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+CONECT  789  788                                                      
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+CONECT  828  826                                                      
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+CONECT  849  848                                                      
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+CONECT  882  880                                                      
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+CONECT  891  890                                                      
+CONECT  892  890                                                      
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+CONECT  896  894                                                      
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+CONECT  899  898                                                      
+CONECT  900  898                                                      
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+CONECT  902  901                                                      
+CONECT  903  901  904                                                 
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+CONECT  905  904                                                      
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+CONECT  908  907                                                      
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+CONECT  914  912                                                      
+CONECT  915  916  911                                                 
+CONECT  916  915  917  918                                            
+CONECT  917  916                                                      
+CONECT  918  916  919                                                 
+CONECT  919  906  918  910                                            
+CONECT  920  921  922  925  901                                       
+CONECT  921  920                                                      
+CONECT  922  904  920  923  924                                       
+CONECT  923  922                                                      
+CONECT  924  922                                                      
+CONECT  925  920  926                                                 
+CONECT  926  925  927  928  929                                       
+CONECT  927  926                                                      
+CONECT  928  926                                                      
+CONECT  929  926  930                                                 
+CONECT  930  929  931  932  933                                       
+CONECT  931  930                                                      
+CONECT  932  930                                                      
+CONECT  933  930  934  935  952                                       
+CONECT  934  933                                                      
+CONECT  935  933  936                                                 
+CONECT  936  935  938  937  954                                       
+CONECT  937  936                                                      
+CONECT  938  936  951  939                                            
+CONECT  939  941  938  940                                            
+CONECT  940  939                                                      
+CONECT  941  942  939                                                 
+CONECT  942  941  943  951                                            
+CONECT  943  942  944  947                                            
+CONECT  944  946  943  945                                            
+CONECT  945  944                                                      
+CONECT  946  944                                                      
+CONECT  947  943  948                                                 
+CONECT  948  950  947  949                                            
+CONECT  949  948                                                      
+CONECT  950  948  951                                                 
+CONECT  951  950  938  942                                            
+CONECT  952  933  953  954  957                                       
+CONECT  953  952                                                      
+CONECT  954  956  936  952  955                                       
+CONECT  955  954                                                      
+CONECT  956  954                                                      
+CONECT  957  952  958                                                 
+CONECT  958  959  960  957  961                                       
+CONECT  959  958                                                      
+CONECT  960  958                                                      
+CONECT  961  958  962                                                 
+CONECT  962  963  964  961  965                                       
+CONECT  963  962                                                      
+CONECT  964  962                                                      
+CONECT  965  984  966  962  967                                       
+CONECT  966  965                                                      
+CONECT  967  968  965                                                 
+CONECT  968  986  967  969  970                                       
+CONECT  969  968                                                      
+CONECT  970  968  971  983                                            
+CONECT  971  970  972  973                                            
+CONECT  972  971                                                      
+CONECT  973  971  974                                                 
+CONECT  974  973  975  983                                            
+CONECT  975  974  976  979                                            
+CONECT  976  978  975  977                                            
+CONECT  977  976                                                      
+CONECT  978  976                                                      
+CONECT  979  975  980                                                 
+CONECT  980  979  981  982                                            
+CONECT  981  980                                                      
+CONECT  982  980  983                                                 
+CONECT  983  970  982  974                                            
+CONECT  984  965  985  986  989                                       
+CONECT  985  984                                                      
+CONECT  986  984  968  987  988                                       
+CONECT  987  986                                                      
+CONECT  988  986                                                      
+CONECT  989  984  990                                                 
+CONECT  990  989  991  992  993                                       
+CONECT  991  990                                                      
+CONECT  992  990                                                      
+CONECT  993  990  994                                                 
+CONECT  994  993  995  996  997                                       
+CONECT  995  994                                                      
+CONECT  996  994                                                      
+CONECT  997  994  998  999 1016                                       
+CONECT  998  997                                                      
+CONECT  999  997 1000                                                 
+CONECT 1000  999 1001 1002 1018                                       
+CONECT 1001 1000                                                      
+CONECT 1002 1000 1003 1015                                            
+CONECT 1003 1002 1004 1005                                            
+CONECT 1004 1003                                                      
+CONECT 1005 1003 1006                                                 
+CONECT 1006 1005 1007 1015                                            
+CONECT 1007 1006 1008 1011                                            
+CONECT 1008 1007 1009 1010                                            
+CONECT 1009 1008                                                      
+CONECT 1010 1008                                                      
+CONECT 1011 1007 1012                                                 
+CONECT 1012 1011 1013 1014                                            
+CONECT 1013 1012                                                      
+CONECT 1014 1012 1015                                                 
+CONECT 1015 1014 1002 1006                                            
+CONECT 1016 1017 1018 1021  997                                       
+CONECT 1017 1016                                                      
+CONECT 1018 1019 1020 1016 1000                                       
+CONECT 1019 1018                                                      
+CONECT 1020 1018                                                      
+CONECT 1021 1022 1016                                                 
+CONECT 1022 1021 1024 1025 1023                                       
+CONECT 1023 1022                                                      
+CONECT 1024 1022                                                      
+CONECT 1025 1026 1022                                                 
+CONECT 1026 1025 1027 1028 1029                                       
+CONECT 1027 1026                                                      
+CONECT 1028 1026                                                      
+CONECT 1029 1048 1031 1026 1030                                       
+CONECT 1030 1029                                                      
+CONECT 1031 1029 1032                                                 
+CONECT 1032 1034 1050 1031 1033                                       
+CONECT 1033 1032                                                      
+CONECT 1034 1032 1035 1047                                            
+CONECT 1035 1034 1036 1037                                            
+CONECT 1036 1035                                                      
+CONECT 1037 1035 1038                                                 
+CONECT 1038 1039 1047 1037                                            
+CONECT 1039 1038 1040 1043                                            
+CONECT 1040 1039 1041 1042                                            
+CONECT 1041 1040                                                      
+CONECT 1042 1040                                                      
+CONECT 1043 1044 1039                                                 
+CONECT 1044 1043 1046 1045                                            
+CONECT 1045 1044                                                      
+CONECT 1046 1044 1047                                                 
+CONECT 1047 1046 1038 1034                                            
+CONECT 1048 1029 1049 1050 1053                                       
+CONECT 1049 1048                                                      
+CONECT 1050 1032 1048 1051 1052                                       
+CONECT 1051 1050                                                      
+CONECT 1052 1050                                                      
+CONECT 1053 1048 1054                                                 
+CONECT 1054 1053 1055 1056 1057                                       
+CONECT 1055 1054                                                      
+CONECT 1056 1054                                                      
+CONECT 1057 1054 1058                                                 
+CONECT 1058 1057 1059 1060 1061                                       
+CONECT 1059 1058                                                      
+CONECT 1060 1058                                                      
+CONECT 1061 1080 1058 1062 1063                                       
+CONECT 1062 1061                                                      
+CONECT 1063 1061 1064                                                 
+CONECT 1064 1082 1063 1065 1066                                       
+CONECT 1065 1064                                                      
+CONECT 1066 1079 1064 1067                                            
+CONECT 1067 1066 1068 1069                                            
+CONECT 1068 1067                                                      
+CONECT 1069 1067 1070                                                 
+CONECT 1070 1079 1069 1071                                            
+CONECT 1071 1070 1072 1075                                            
+CONECT 1072 1071 1073 1074                                            
+CONECT 1073 1072                                                      
+CONECT 1074 1072                                                      
+CONECT 1075 1071 1076                                                 
+CONECT 1076 1078 1075 1077                                            
+CONECT 1077 1076                                                      
+CONECT 1078 1076 1079                                                 
+CONECT 1079 1078 1066 1070                                            
+CONECT 1080 1061 1081 1082 1085                                       
+CONECT 1081 1080                                                      
+CONECT 1082 1064 1080 1083 1084                                       
+CONECT 1083 1082                                                      
+CONECT 1084 1082                                                      
+CONECT 1085 1080 1086                                                 
+CONECT 1086 1085 1087 1088 1089                                       
+CONECT 1087 1086                                                      
+CONECT 1088 1086                                                      
+CONECT 1089 1090 1086                                                 
+CONECT 1090 1089 1091 1092 1093                                       
+CONECT 1091 1090                                                      
+CONECT 1092 1090                                                      
+CONECT 1093 1090 1095 1112 1094                                       
+CONECT 1094 1093                                                      
+CONECT 1095 1093 1096                                                 
+CONECT 1096 1098 1114 1095 1097                                       
+CONECT 1097 1096                                                      
+CONECT 1098 1099 1096 1111                                            
+CONECT 1099 1098 1100 1101                                            
+CONECT 1100 1099                                                      
+CONECT 1101 1099 1102                                                 
+CONECT 1102 1101 1111 1103                                            
+CONECT 1103 1102 1104 1107                                            
+CONECT 1104 1106 1105 1103                                            
+CONECT 1105 1104                                                      
+CONECT 1106 1104                                                      
+CONECT 1107 1103 1108                                                 
+CONECT 1108 1110 1107 1109                                            
+CONECT 1109 1108                                                      
+CONECT 1110 1108 1111                                                 
+CONECT 1111 1110 1102 1098                                            
+CONECT 1112 1093 1113 1114 1117                                       
+CONECT 1113 1112                                                      
+CONECT 1114 1096 1112 1115 1116                                       
+CONECT 1115 1114                                                      
+CONECT 1116 1114                                                      
+CONECT 1117 1112 1118                                                 
+CONECT 1118 1117 1119 1120 1121                                       
+CONECT 1119 1118                                                      
+CONECT 1120 1118                                                      
+CONECT 1121 1118 1122                                                 
+CONECT 1122 1121 1123 1124 1125                                       
+CONECT 1123 1122                                                      
+CONECT 1124 1122                                                      
+CONECT 1125 1144 1122 1126 1127                                       
+CONECT 1126 1125                                                      
+CONECT 1127 1125 1128                                                 
+CONECT 1128 1146 1127 1129 1130                                       
+CONECT 1129 1128                                                      
+CONECT 1130 1143 1128 1131                                            
+CONECT 1131 1130 1132 1133                                            
+CONECT 1132 1131                                                      
+CONECT 1133 1131 1134                                                 
+CONECT 1134 1143 1133 1135                                            
+CONECT 1135 1134 1136 1139                                            
+CONECT 1136 1135 1137 1138                                            
+CONECT 1137 1136                                                      
+CONECT 1138 1136                                                      
+CONECT 1139 1135 1140                                                 
+CONECT 1140 1141 1142 1139                                            
+CONECT 1141 1140                                                      
+CONECT 1142 1140 1143                                                 
+CONECT 1143 1142 1134 1130                                            
+CONECT 1144 1125 1145 1146 1149                                       
+CONECT 1145 1144                                                      
+CONECT 1146 1148 1128 1144 1147                                       
+CONECT 1147 1146                                                      
+CONECT 1148 1146                                                      
+CONECT 1149 1144 1150                                                 
+CONECT 1150 1149 1152 1153 1151                                       
+CONECT 1151 1150                                                      
+CONECT 1152 1150                                                      
+CONECT 1153 1150 1154                                                 
+CONECT 1154 1155 1157 1153 1156                                       
+CONECT 1155 1154                                                      
+CONECT 1156 1154                                                      
+CONECT 1157 1154 1176 1158 1159                                       
+CONECT 1158 1157                                                      
+CONECT 1159 1160 1157                                                 
+CONECT 1160 1162 1159 1178 1161                                       
+CONECT 1161 1160                                                      
+CONECT 1162 1160 1175 1163                                            
+CONECT 1163 1162 1164 1165                                            
+CONECT 1164 1163                                                      
+CONECT 1165 1163 1166                                                 
+CONECT 1166 1175 1165 1167                                            
+CONECT 1167 1166 1168 1171                                            
+CONECT 1168 1169 1170 1167                                            
+CONECT 1169 1168                                                      
+CONECT 1170 1168                                                      
+CONECT 1171 1172 1167                                                 
+CONECT 1172 1171 1173 1174                                            
+CONECT 1173 1172                                                      
+CONECT 1174 1172 1175                                                 
+CONECT 1175 1174 1166 1162                                            
+CONECT 1176 1157 1177 1178 1181                                       
+CONECT 1177 1176                                                      
+CONECT 1178 1160 1176 1179 1180                                       
+CONECT 1179 1178                                                      
+CONECT 1180 1178                                                      
+CONECT 1181 1176 1182                                                 
+CONECT 1182 1181 1183 1184 1185                                       
+CONECT 1183 1182                                                      
+CONECT 1184 1182                                                      
+CONECT 1185 1182 1186                                                 
+CONECT 1186 1189 1185 1187 1188                                       
+CONECT 1187 1186                                                      
+CONECT 1188 1186                                                      
+CONECT 1189 1186 1190 1191 1208                                       
+CONECT 1190 1189                                                      
+CONECT 1191 1189 1192                                                 
+CONECT 1192 1191 1193 1194 1210                                       
+CONECT 1193 1192                                                      
+CONECT 1194 1192 1195 1207                                            
+CONECT 1195 1194 1196 1197                                            
+CONECT 1196 1195                                                      
+CONECT 1197 1198 1195                                                 
+CONECT 1198 1197 1199 1207                                            
+CONECT 1199 1198 1200 1203                                            
+CONECT 1200 1199 1201 1202                                            
+CONECT 1201 1200                                                      
+CONECT 1202 1200                                                      
+CONECT 1203 1199 1204                                                 
+CONECT 1204 1203 1205 1206                                            
+CONECT 1205 1204                                                      
+CONECT 1206 1204 1207                                                 
+CONECT 1207 1206 1198 1194                                            
+CONECT 1208 1189 1209 1210 1213                                       
+CONECT 1209 1208                                                      
+CONECT 1210 1192 1208 1211 1212                                       
+CONECT 1211 1210                                                      
+CONECT 1212 1210                                                      
+CONECT 1213 1208 1214                                                 
+CONECT 1214 1213 1215 1216 1217                                       
+CONECT 1215 1214                                                      
+CONECT 1216 1214                                                      
+CONECT 1217 1214 1218                                                 
+CONECT 1218 1217 1219 1220 1221                                       
+CONECT 1219 1218                                                      
+CONECT 1220 1218                                                      
+CONECT 1221 1240 1218 1222 1223                                       
+CONECT 1222 1221                                                      
+CONECT 1223 1224 1221                                                 
+CONECT 1224 1225 1226 1223 1242                                       
+CONECT 1225 1224                                                      
+CONECT 1226 1224 1238 1227                                            
+CONECT 1227 1228 1229 1226                                            
+CONECT 1228 1227                                                      
+CONECT 1229 1227 1234 1230                                            
+CONECT 1230 1229 1231 1232 1233                                       
+CONECT 1231 1230                                                      
+CONECT 1232 1230                                                      
+CONECT 1233 1230                                                      
+CONECT 1234 1229 1235 1236                                            
+CONECT 1235 1234                                                      
+CONECT 1236 1238 1234 1237                                            
+CONECT 1237 1236                                                      
+CONECT 1238 1226 1236 1239                                            
+CONECT 1239 1238                                                      
+CONECT 1240 1241 1245 1221 1242                                       
+CONECT 1241 1240                                                      
+CONECT 1242 1244 1224 1240 1243                                       
+CONECT 1243 1242                                                      
+CONECT 1244 1242                                                      
+CONECT 1245 1240 1246                                                 
+CONECT 1246 1245 1247 1248 1249                                       
+CONECT 1247 1246                                                      
+CONECT 1248 1246                                                      
+CONECT 1249 1246 1250                                                 
+CONECT 1250 1252 1253 1251 1249                                       
+CONECT 1251 1250                                                      
+CONECT 1252 1250                                                      
+CONECT 1253 1250 1254 1255 1272                                       
+CONECT 1254 1253                                                      
+CONECT 1255 1253 1256                                                 
+CONECT 1256 1255 1257 1258 1274                                       
+CONECT 1257 1256                                                      
+CONECT 1258 1256 1259 1270                                            
+CONECT 1259 1258 1260 1261                                            
+CONECT 1260 1259                                                      
+CONECT 1261 1259 1262 1266                                            
+CONECT 1262 1261 1263 1264 1265                                       
+CONECT 1263 1262                                                      
+CONECT 1264 1262                                                      
+CONECT 1265 1262                                                      
+CONECT 1266 1261 1267 1268                                            
+CONECT 1267 1266                                                      
+CONECT 1268 1266 1269 1270                                            
+CONECT 1269 1268                                                      
+CONECT 1270 1258 1268 1271                                            
+CONECT 1271 1270                                                      
+CONECT 1272 1253 1273 1274 1277                                       
+CONECT 1273 1272                                                      
+CONECT 1274 1256 1272 1275 1276                                       
+CONECT 1275 1274                                                      
+CONECT 1276 1274                                                      
+CONECT 1277 1272 1278                                                 
+CONECT 1278 1277 1279 1280 1281                                       
+CONECT 1279 1278                                                      
+CONECT 1280 1278                                                      
+CONECT 1281 1278 1282                                                 
+CONECT 1282 1283 1284 1281 1285                                       
+CONECT 1283 1282                                                      
+CONECT 1284 1282                                                      
+CONECT 1285 1287 1304 1282 1286                                       
+CONECT 1286 1285                                                      
+CONECT 1287 1285 1288                                                 
+CONECT 1288 1287 1289 1290 1306                                       
+CONECT 1289 1288                                                      
+CONECT 1290 1288 1302 1291                                            
+CONECT 1291 1293 1290 1292                                            
+CONECT 1292 1291                                                      
+CONECT 1293 1291 1294 1298                                            
+CONECT 1294 1293 1296 1297 1295                                       
+CONECT 1295 1294                                                      
+CONECT 1296 1294                                                      
+CONECT 1297 1294                                                      
+CONECT 1298 1299 1300 1293                                            
+CONECT 1299 1298                                                      
+CONECT 1300 1298 1301 1302                                            
+CONECT 1301 1300                                                      
+CONECT 1302 1290 1300 1303                                            
+CONECT 1303 1302                                                      
+CONECT 1304 1285 1305 1306 1309                                       
+CONECT 1305 1304                                                      
+CONECT 1306 1304 1288 1307 1308                                       
+CONECT 1307 1306                                                      
+CONECT 1308 1306                                                      
+CONECT 1309 1304 1310                                                 
+CONECT 1310 1309 1311 1312 1313                                       
+CONECT 1311 1310                                                      
+CONECT 1312 1310                                                      
+CONECT 1313 1310 1314                                                 
+CONECT 1314 1313 1317 1316 1315                                       
+CONECT 1315 1314                                                      
+CONECT 1316 1314                                                      
+CONECT 1317 1319 1314 1318 1336                                       
+CONECT 1318 1317                                                      
+CONECT 1319 1317 1320                                                 
+CONECT 1320 1322 1319 1321 1338                                       
+CONECT 1321 1320                                                      
+CONECT 1322 1320 1323 1334                                            
+CONECT 1323 1322 1324 1325                                            
+CONECT 1324 1323                                                      
+CONECT 1325 1323 1326 1330                                            
+CONECT 1326 1328 1329 1325 1327                                       
+CONECT 1327 1326                                                      
+CONECT 1328 1326                                                      
+CONECT 1329 1326                                                      
+CONECT 1330 1325 1331 1332                                            
+CONECT 1331 1330                                                      
+CONECT 1332 1330 1333 1334                                            
+CONECT 1333 1332                                                      
+CONECT 1334 1322 1332 1335                                            
+CONECT 1335 1334                                                      
+CONECT 1336 1317 1337 1338 1341                                       
+CONECT 1337 1336                                                      
+CONECT 1338 1336 1320 1339 1340                                       
+CONECT 1339 1338                                                      
+CONECT 1340 1338                                                      
+CONECT 1341 1336 1342                                                 
+CONECT 1342 1341 1343 1344 1345                                       
+CONECT 1343 1342                                                      
+CONECT 1344 1342                                                      
+CONECT 1345 1346 1342                                                 
+CONECT 1346 1347 1348 1349 1345                                       
+CONECT 1347 1346                                                      
+CONECT 1348 1346                                                      
+CONECT 1349 1346 1350 1351 1368                                       
+CONECT 1350 1349                                                      
+CONECT 1351 1349 1352                                                 
+CONECT 1352 1351 1353 1354 1370                                       
+CONECT 1353 1352                                                      
+CONECT 1354 1352 1355 1366                                            
+CONECT 1355 1354 1356 1357                                            
+CONECT 1356 1355                                                      
+CONECT 1357 1355 1358 1362                                            
+CONECT 1358 1357 1359 1360 1361                                       
+CONECT 1359 1358                                                      
+CONECT 1360 1358                                                      
+CONECT 1361 1358                                                      
+CONECT 1362 1357 1363 1364                                            
+CONECT 1363 1362                                                      
+CONECT 1364 1365 1366 1362                                            
+CONECT 1365 1364                                                      
+CONECT 1366 1354 1364 1367                                            
+CONECT 1367 1366                                                      
+CONECT 1368 1369 1370 1373 1349                                       
+CONECT 1369 1368                                                      
+CONECT 1370 1352 1368 1371 1372                                       
+CONECT 1371 1370                                                      
+CONECT 1372 1370                                                      
+CONECT 1373 1368 1374                                                 
+CONECT 1374 1376 1377 1373 1375                                       
+CONECT 1375 1374                                                      
+CONECT 1376 1374                                                      
+CONECT 1377 1374 1378                                                 
+CONECT 1378 1377 1379 1380 1381                                       
+CONECT 1379 1378                                                      
+CONECT 1380 1378                                                      
+CONECT 1381 1378 1382 1383 1400                                       
+CONECT 1382 1381                                                      
+CONECT 1383 1381 1384                                                 
+CONECT 1384 1383 1385 1386 1402                                       
+CONECT 1385 1384                                                      
+CONECT 1386 1384 1387 1398                                            
+CONECT 1387 1386 1388 1389                                            
+CONECT 1388 1387                                                      
+CONECT 1389 1387 1390 1394                                            
+CONECT 1390 1389 1391 1392 1393                                       
+CONECT 1391 1390                                                      
+CONECT 1392 1390                                                      
+CONECT 1393 1390                                                      
+CONECT 1394 1389 1395 1396                                            
+CONECT 1395 1394                                                      
+CONECT 1396 1394 1397 1398                                            
+CONECT 1397 1396                                                      
+CONECT 1398 1386 1396 1399                                            
+CONECT 1399 1398                                                      
+CONECT 1400 1381 1401 1402 1405                                       
+CONECT 1401 1400                                                      
+CONECT 1402 1400 1384 1403 1404                                       
+CONECT 1403 1402                                                      
+CONECT 1404 1402                                                      
+CONECT 1405 1400 1406                                                 
+CONECT 1406 1409 1405 1407 1408                                       
+CONECT 1407 1406                                                      
+CONECT 1408 1406                                                      
+CONECT 1409 1410 1406                                                 
+CONECT 1410 1409 1411 1412 1413                                       
+CONECT 1411 1410                                                      
+CONECT 1412 1410                                                      
+CONECT 1413 1432 1410 1414 1415                                       
+CONECT 1414 1413                                                      
+CONECT 1415 1413 1416                                                 
+CONECT 1416 1415 1417 1418 1434                                       
+CONECT 1417 1416                                                      
+CONECT 1418 1430 1416 1419                                            
+CONECT 1419 1418 1420 1421                                            
+CONECT 1420 1419                                                      
+CONECT 1421 1419 1422 1426                                            
+CONECT 1422 1425 1421 1423 1424                                       
+CONECT 1423 1422                                                      
+CONECT 1424 1422                                                      
+CONECT 1425 1422                                                      
+CONECT 1426 1421 1427 1428                                            
+CONECT 1427 1426                                                      
+CONECT 1428 1430 1429 1426                                            
+CONECT 1429 1428                                                      
+CONECT 1430 1418 1428 1431                                            
+CONECT 1431 1430                                                      
+CONECT 1432 1413 1437 1433 1434                                       
+CONECT 1433 1432                                                      
+CONECT 1434 1435 1436 1432 1416                                       
+CONECT 1435 1434                                                      
+CONECT 1436 1434                                                      
+CONECT 1437 1432 1438                                                 
+CONECT 1438 1437 1439 1440 1441                                       
+CONECT 1439 1438                                                      
+CONECT 1440 1438                                                      
+CONECT 1441 1438 1442                                                 
+CONECT 1442 1441 1443 1444 1445                                       
+CONECT 1443 1442                                                      
+CONECT 1444 1442                                                      
+CONECT 1445 1464 1442 1446 1447                                       
+CONECT 1446 1445                                                      
+CONECT 1447 1445 1448                                                 
+CONECT 1448 1466 1450 1447 1449                                       
+CONECT 1449 1448                                                      
+CONECT 1450 1462 1448 1451                                            
+CONECT 1451 1450 1452 1453                                            
+CONECT 1452 1451                                                      
+CONECT 1453 1458 1451 1454                                            
+CONECT 1454 1456 1457 1453 1455                                       
+CONECT 1455 1454                                                      
+CONECT 1456 1454                                                      
+CONECT 1457 1454                                                      
+CONECT 1458 1453 1459 1460                                            
+CONECT 1459 1458                                                      
+CONECT 1460 1458 1461 1462                                            
+CONECT 1461 1460                                                      
+CONECT 1462 1450 1460 1463                                            
+CONECT 1463 1462                                                      
+CONECT 1464 1445 1465 1466 1469                                       
+CONECT 1465 1464                                                      
+CONECT 1466 1464 1448 1467 1468                                       
+CONECT 1467 1466                                                      
+CONECT 1468 1466                                                      
+CONECT 1469 1464 1470                                                 
+CONECT 1470 1469 1471 1472 1473                                       
+CONECT 1471 1470                                                      
+CONECT 1472 1470                                                      
+CONECT 1473 1474 1470                                                 
+CONECT 1474 1473 1476 1477 1475                                       
+CONECT 1475 1474                                                      
+CONECT 1476 1474                                                      
+CONECT 1477 1474 1478 1479 1496                                       
+CONECT 1478 1477                                                      
+CONECT 1479 1480 1477                                                 
+CONECT 1480 1479 1481 1482 1498                                       
+CONECT 1481 1480                                                      
+CONECT 1482 1483 1494 1480                                            
+CONECT 1483 1484 1482 1485                                            
+CONECT 1484 1483                                                      
+CONECT 1485 1483 1486 1490                                            
+CONECT 1486 1485 1487 1488 1489                                       
+CONECT 1487 1486                                                      
+CONECT 1488 1486                                                      
+CONECT 1489 1486                                                      
+CONECT 1490 1485 1491 1492                                            
+CONECT 1491 1490                                                      
+CONECT 1492 1490 1493 1494                                            
+CONECT 1493 1492                                                      
+CONECT 1494 1482 1492 1495                                            
+CONECT 1495 1494                                                      
+CONECT 1496 1477 1497 1498 1501                                       
+CONECT 1497 1496                                                      
+CONECT 1498 1496 1480 1499 1500                                       
+CONECT 1499 1498                                                      
+CONECT 1500 1498                                                      
+CONECT 1501 1496 1502                                                 
+CONECT 1502 1505 1504 1501 1503                                       
+CONECT 1503 1502                                                      
+CONECT 1504 1502                                                      
+CONECT 1505 1502 1506                                                 
+CONECT 1506 1505 1507 1508 1509                                       
+CONECT 1507 1506                                                      
+CONECT 1508 1506                                                      
+CONECT 1509 1506 1510 1511 1528                                       
+CONECT 1510 1509                                                      
+CONECT 1511 1509 1512                                                 
+CONECT 1512 1511 1513 1514 1530                                       
+CONECT 1513 1512                                                      
+CONECT 1514 1512 1515 1526                                            
+CONECT 1515 1514 1516 1517                                            
+CONECT 1516 1515                                                      
+CONECT 1517 1515 1518 1522                                            
+CONECT 1518 1517 1519 1520 1521                                       
+CONECT 1519 1518                                                      
+CONECT 1520 1518                                                      
+CONECT 1521 1518                                                      
+CONECT 1522 1517 1523 1524                                            
+CONECT 1523 1522                                                      
+CONECT 1524 1522 1525 1526                                            
+CONECT 1525 1524                                                      
+CONECT 1526 1514 1524 1527                                            
+CONECT 1527 1526                                                      
+CONECT 1528 1509 1529 1530 1533                                       
+CONECT 1529 1528                                                      
+CONECT 1530 1528 1512 1531 1532                                       
+CONECT 1531 1530                                                      
+CONECT 1532 1530                                                      
+CONECT 1533 1528 1534                                                 
+CONECT 1534 1533                                                      
+MASTER        0    0    0    0    0    0    0    0 1534    0 1534    0
+END
+
diff --git a/moldesign-examples/data/nuc.prmtop b/moldesign-examples/data/nuc.prmtop
new file mode 100644
index 0000000..1ba5c5f
--- /dev/null
+++ b/moldesign-examples/data/nuc.prmtop
@@ -0,0 +1,7904 @@
+%VERSION  VERSION_STAMP = V0001.000  DATE = 10/15/15  10:33:22                  
+%FLAG TITLE                                                                     
+%FORMAT(20a4)                                                                   
+default_name                                                                    
+%FLAG POINTERS                                                                  
+%FORMAT(10I8)                                                                   
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+%FLAG ATOM_NAME                                                                 
+%FORMAT(20a4)                                                                   
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+%FLAG CHARGE                                                                    
+%FORMAT(5E16.8)                                                                 
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+%FLAG ATOMIC_NUMBER                                                             
+%FORMAT(10I8)                                                                   
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+%FLAG MASS                                                                      
+%FORMAT(5E16.8)                                                                 
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+%FLAG ATOM_TYPE_INDEX                                                           
+%FORMAT(10I8)                                                                   
+       1       2       3       4       4       3       4       5       3       6
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+       8       9       7       8       3       4       3      11      11       5
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+       7       8       3       4       3      11      11       5      12      13
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+       8       3       4       3      11      11       5      12      13      13
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+       9       7       8       3       4       3      11      11       5      12
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+       7       8       9       7       8       3       4       3      11      11
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+       4       4       3       4       5       3       6       7       8      14
+       8       3      11      11      11       8      13       7      10       8
+      13       3       4       3      11      11       5      12      13      13
+       5       3       4       4       3       4       5       3       6       7
+       8      14       8       3      11      11      11       8      13       7
+      10       8      13       3       4       3      11      11       5      12
+      13      13       5       3       4       4       3       4       5       3
+       6       7       8      14       8       3      11      11      11       8
+      13       7      10       8      13       3       4       3      11      11
+       5      12      13      13       5       3       4       4       3       4
+       5       3       6       7       8      14       8       3      11      11
+      11       8      13       7      10       8      13       3       4       3
+      11      11       5      12      13      13       5       3       4       4
+       3       4       5       3       6       7       8      14       8       3
+      11      11      11       8      13       7      10       8      13       3
+       4       3      11      11       5      12      13      13       5       3
+       4       4       3       4       5       3       6       7       8      14
+       8       3      11      11      11       8      13       7      10       8
+      13       3       4       3      11      11       5      12      13      13
+       5       3       4       4       3       4       5       3       6       7
+       8      14       8       3      11      11      11       8      13       7
+      10       8      13       3       4       3      11      11       5      12
+      13      13       5       3       4       4       3       4       5       3
+       6       7       8      14       8       3      11      11      11       8
+      13       7      10       8      13       3       4       3      11      11
+       5      12      13      13       5       3       4       4       3       4
+       5       3       6       7       8      14       8       3      11      11
+      11       8      13       7      10       8      13       3       4       3
+      11      11       2       1
+%FLAG NUMBER_EXCLUDED_ATOMS                                                     
+%FORMAT(10I8)                                                                   
+       5       7      10       5       4      12       6      11      14       7
+      12       7       3       6       8       8       5       2       1       4
+       3       2       1       1       9       5       4       2       1       5
+       7       3       2       7      10       5       4      12       6      11
+      14       7      12       7       3       6       8       8       5       2
+       1       4       3       2       1       1       9       5       4       2
+       1       5       7       3       2       7      10       5       4      12
+       6      11      14       7      12       7       3       6       8       8
+       5       2       1       4       3       2       1       1       9       5
+       4       2       1       5       7       3       2       7      10       5
+       4      12       6      11      14       7      12       7       3       6
+       8       8       5       2       1       4       3       2       1       1
+       9       5       4       2       1       5       7       3       2       7
+      10       5       4      12       6      11      14       7      12       7
+       3       6       8       8       5       2       1       4       3       2
+       1       1       9       5       4       2       1       5       7       3
+       2       7      10       5       4      12       6      11      14       7
+      12       7       3       6       8       8       5       2       1       4
+       3       2       1       1       9       5       4       2       1       5
+       7       3       2       7      10       5       4      12       6      11
+      14       7      12       7       3       6       8       8       5       2
+       1       4       3       2       1       1       9       5       4       2
+       1       5       7       3       2       7      10       5       4      12
+       6      11      14       7      12       7       3       6       8       8
+       5       2       1       4       3       2       1       1       9       5
+       4       2       1       5       7       3       2       7      10       5
+       4      12       6      11      14       7      12       7       3       6
+       8       8       5       2       1       4       3       2       1       1
+       9       5       4       2       1       5       7       3       2       7
+      10       5       4      12       6      11      14       7      12       7
+       3       6       8       8       5       2       1       4       3       2
+       1       1       9       5       4       2       1       5       7       3
+       2       7      10       5       4      12       6      11      14       7
+      13      12       4       9       6       3       2       1       5       3
+       3       2       2       1       9       5       4       2       1       5
+       7       3       2       7      10       5       4      12       6      11
+      14       7      13      12       4       9       6       3       2       1
+       5       3       3       2       2       1       9       5       4       2
+       1       5       7       3       2       7      10       5       4      12
+       6      11      14       7      13      12       4       9       6       3
+       2       1       5       3       3       2       2       1       9       5
+       4       2       1       5       7       3       2       7      10       5
+       4      12       6      11      14       7      13      12       4       9
+       6       3       2       1       5       3       3       2       2       1
+       9       5       4       2       1       5       7       3       2       7
+      10       5       4      12       6      11      14       7      13      12
+       4       9       6       3       2       1       5       3       3       2
+       2       1       9       5       4       2       1       5       7       3
+       2       7      10       5       4      12       6      11      14       7
+      13      12       4       9       6       3       2       1       5       3
+       3       2       2       1       9       5       4       2       1       5
+       7       3       2       7      10       5       4      12       6      11
+      14       7      13      12       4       9       6       3       2       1
+       5       3       3       2       2       1       9       5       4       2
+       1       5       7       3       2       7      10       5       4      12
+       6      11      14       7      13      12       4       9       6       3
+       2       1       5       3       3       2       2       1       9       5
+       4       2       1       5       7       3       2       7      10       5
+       4      12       6      11      14       7      13      12       4       9
+       6       3       2       1       5       3       3       2       2       1
+       9       5       4       2       1       5       7       3       2       7
+      10       5       4      12       6      11      14       7      13      12
+       4       9       6       3       2       1       5       3       3       2
+       2       1       9       5       4       2       1       5       7       3
+       2       7      10       5       4      12       6      11      14       7
+      13      12       4       9       6       3       2       1       5       3
+       3       2       2       1       9       5       4       2       1       5
+       7       3       2       7      10       5       4      12       6      11
+      14       7      13      12       4       9       6       3       2       1
+       5       3       3       2       2       1       9       5       4       2
+       1       5       7       3       2       7      10       5       4      12
+       6      11      14       7      13      12       4       9       6       3
+       2       1       5       3       3       2       2       1       9       5
+       4       2       1       5       7       3       2       7      10       5
+       4      12       6      11      14       7      13      12       4       9
+       6       3       2       1       5       3       3       2       2       1
+       6       5       4       2       1       1       1       5       7      10
+       5       4      12       6      11      14       7      12       7       3
+       6       8       8       5       2       1       4       3       2       1
+       1       9       5       4       2       1       5       7       3       2
+       7      10       5       4      12       6      11      14       7      12
+       7       3       6       8       8       5       2       1       4       3
+       2       1       1       9       5       4       2       1       5       7
+       3       2       7      10       5       4      12       6      11      14
+       7      12       7       3       6       8       8       5       2       1
+       4       3       2       1       1       9       5       4       2       1
+       5       7       3       2       7      10       5       4      12       6
+      11      14       7      12       7       3       6       8       8       5
+       2       1       4       3       2       1       1       9       5       4
+       2       1       5       7       3       2       7      10       5       4
+      12       6      11      14       7      12       7       3       6       8
+       8       5       2       1       4       3       2       1       1       9
+       5       4       2       1       5       7       3       2       7      10
+       5       4      12       6      11      14       7      12       7       3
+       6       8       8       5       2       1       4       3       2       1
+       1       9       5       4       2       1       5       7       3       2
+       7      10       5       4      12       6      11      14       7      12
+       7       3       6       8       8       5       2       1       4       3
+       2       1       1       9       5       4       2       1       5       7
+       3       2       7      10       5       4      12       6      11      14
+       7      12       7       3       6       8       8       5       2       1
+       4       3       2       1       1       9       5       4       2       1
+       5       7       3       2       7      10       5       4      12       6
+      11      14       7      12       7       3       6       8       8       5
+       2       1       4       3       2       1       1       9       5       4
+       2       1       5       7       3       2       7      10       5       4
+      12       6      11      14       7      12       7       3       6       8
+       8       5       2       1       4       3       2       1       1       9
+       5       4       2       1       5       7       3       2       7      10
+       5       4      12       6      11      14       7      12       7       3
+       6       8       8       5       2       1       4       3       2       1
+       1       9       5       4       2       1       5       7       3       2
+       7      10       5       4      12       6      11      14       7      12
+       7       3       6       8       8       5       2       1       4       3
+       2       1       1       9       5       4       2       1       5       7
+       3       2       7      10       5       4      12       6      11      14
+       7      12       7       3       6       8       8       5       2       1
+       4       3       2       1       1       9       5       4       2       1
+       5       7       3       2       7      10       5       4      12       6
+      11      14       7      12       7       3       6       8       8       5
+       2       1       4       3       2       1       1       9       5       4
+       2       1       5       7       3       2       7      10       5       4
+      12       6      11      14       7      13      12       4       9       6
+       3       2       1       5       3       3       2       2       1       9
+       5       4       2       1       5       7       3       2       7      10
+       5       4      12       6      11      14       7      13      12       4
+       9       6       3       2       1       5       3       3       2       2
+       1       9       5       4       2       1       5       7       3       2
+       7      10       5       4      12       6      11      14       7      13
+      12       4       9       6       3       2       1       5       3       3
+       2       2       1       9       5       4       2       1       5       7
+       3       2       7      10       5       4      12       6      11      14
+       7      13      12       4       9       6       3       2       1       5
+       3       3       2       2       1       9       5       4       2       1
+       5       7       3       2       7      10       5       4      12       6
+      11      14       7      13      12       4       9       6       3       2
+       1       5       3       3       2       2       1       9       5       4
+       2       1       5       7       3       2       7      10       5       4
+      12       6      11      14       7      13      12       4       9       6
+       3       2       1       5       3       3       2       2       1       9
+       5       4       2       1       5       7       3       2       7      10
+       5       4      12       6      11      14       7      13      12       4
+       9       6       3       2       1       5       3       3       2       2
+       1       9       5       4       2       1       5       7       3       2
+       7      10       5       4      12       6      11      14       7      13
+      12       4       9       6       3       2       1       5       3       3
+       2       2       1       9       5       4       2       1       5       7
+       3       2       7      10       5       4      12       6      11      14
+       7      13      12       4       9       6       3       2       1       5
+       3       3       2       2       1       9       5       4       2       1
+       5       7       3       2       7      10       5       4      12       6
+      11      14       7      13      12       4       9       6       3       2
+       1       5       3       3       2       2       1       6       5       4
+       2       1       1       1
+%FLAG NONBONDED_PARM_INDEX                                                      
+%FORMAT(10I8)                                                                   
+       1       2       4       7      11      16      22      29      37      46
+      56      67      79      92       2       3       5       8      12      17
+      23      30      38      47      57      68      80      93       4       5
+       6       9      13      18      24      31      39      48      58      69
+      81      94       7       8       9      10      14      19      25      32
+      40      49      59      70      82      95      11      12      13      14
+      15      20      26      33      41      50      60      71      83      96
+      16      17      18      19      20      21      27      34      42      51
+      61      72      84      97      22      23      24      25      26      27
+      28      35      43      52      62      73      85      98      29      30
+      31      32      33      34      35      36      44      53      63      74
+      86      99      37      38      39      40      41      42      43      44
+      45      54      64      75      87     100      46      47      48      49
+      50      51      52      53      54      55      65      76      88     101
+      56      57      58      59      60      61      62      63      64      65
+      66      77      89     102      67      68      69      70      71      72
+      73      74      75      76      77      78      90     103      79      80
+      81      82      83      84      85      86      87      88      89      90
+      91     104      92      93      94      95      96      97      98      99
+     100     101     102     103     104     105
+%FLAG RESIDUE_LABEL                                                             
+%FORMAT(20a4)                                                                   
+DA5 DA  DA  DA  DA  DA  DA  DA  DA  DA  DT  DT  DT  DT  DT  DT  DT  DT  DT  DT  
+DT  DT  DT  DT3 DA5 DA  DA  DA  DA  DA  DA  DA  DA  DA  DA  DA  DA  DA  DT  DT  
+DT  DT  DT  DT  DT  DT  DT  DT3 
+%FLAG RESIDUE_POINTER                                                           
+%FORMAT(10I8)                                                                   
+       1      31      63      95     127     159     191     223     255     287
+     319     351     383     415     447     479     511     543     575     607
+     639     671     703     735     768     798     830     862     894     926
+     958     990    1022    1054    1086    1118    1150    1182    1214    1246
+    1278    1310    1342    1374    1406    1438    1470    1502
+%FLAG BOND_FORCE_CONSTANT                                                       
+%FORMAT(5E16.8)                                                                 
+  2.30000000E+02  3.40000000E+02  3.40000000E+02  3.10000000E+02  3.20000000E+02
+  4.61000000E+02  3.67000000E+02  5.02000000E+02  4.34000000E+02  4.81000000E+02
+  4.83000000E+02  4.69000000E+02  5.20000000E+02  4.14000000E+02  3.67000000E+02
+  5.29000000E+02  4.40000000E+02  4.36000000E+02  3.40000000E+02  3.37000000E+02
+  3.40000000E+02  3.10000000E+02  3.20000000E+02  5.53000000E+02  3.20000000E+02
+  5.25000000E+02  5.70000000E+02  4.34000000E+02  4.18000000E+02  3.17000000E+02
+  4.10000000E+02  3.67000000E+02  5.49000000E+02  4.48000000E+02  4.24000000E+02
+  3.20000000E+02
+%FLAG BOND_EQUIL_VALUE                                                          
+%FORMAT(5E16.8)                                                                 
+  1.61000000E+00  1.09000000E+00  1.09000000E+00  1.52600000E+00  1.41000000E+00
+  1.35400000E+00  1.08000000E+00  1.32400000E+00  1.01000000E+00  1.34000000E+00
+  1.33900000E+00  1.40400000E+00  1.37000000E+00  1.39100000E+00  1.08000000E+00
+  1.30400000E+00  1.37100000E+00  1.37400000E+00  1.09000000E+00  1.47500000E+00
+  1.09000000E+00  1.52600000E+00  1.41000000E+00  9.60000000E-01  1.41000000E+00
+  1.48000000E+00  1.22900000E+00  1.01000000E+00  1.38800000E+00  1.51000000E+00
+  1.44400000E+00  1.08000000E+00  1.35000000E+00  1.36500000E+00  1.38300000E+00
+  1.41000000E+00
+%FLAG ANGLE_FORCE_CONSTANT                                                      
+%FORMAT(5E16.8)                                                                 
+  1.00000000E+02  4.50000000E+01  3.50000000E+01  5.00000000E+01  5.00000000E+01
+  5.00000000E+01  5.00000000E+01  1.00000000E+02  5.00000000E+01  7.00000000E+01
+  7.00000000E+01  3.50000000E+01  7.00000000E+01  6.30000000E+01  5.00000000E+01
+  7.00000000E+01  7.00000000E+01  7.00000000E+01  7.00000000E+01  7.00000000E+01
+  7.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01  5.00000000E+01
+  5.00000000E+01  7.00000000E+01  7.00000000E+01  7.00000000E+01  5.00000000E+01
+  5.00000000E+01  7.00000000E+01  7.00000000E+01  4.00000000E+01  5.00000000E+01
+  5.00000000E+01  6.00000000E+01  5.00000000E+01  3.50000000E+01  5.00000000E+01
+  5.00000000E+01  4.00000000E+01  5.00000000E+01  5.00000000E+01  5.50000000E+01
+  5.00000000E+01  5.00000000E+01  1.40000000E+02  1.00000000E+02  5.00000000E+01
+  8.00000000E+01  7.00000000E+01  7.00000000E+01  5.00000000E+01  8.00000000E+01
+  7.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01  6.30000000E+01
+  5.00000000E+01  7.00000000E+01  7.00000000E+01  8.00000000E+01  7.00000000E+01
+  7.00000000E+01  5.00000000E+01  5.00000000E+01  5.50000000E+01
+%FLAG ANGLE_EQUIL_VALUE                                                         
+%FORMAT(5E16.8)                                                                 
+  1.88897066E+00  1.79070858E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00
+  1.91113635E+00  1.91113635E+00  2.10312265E+00  2.01498349E+00  1.93731630E+00
+  2.25322103E+00  2.09439600E+00  2.08217869E+00  2.04727209E+00  2.09439600E+00
+  2.06996138E+00  2.15548255E+00  2.04727209E+00  2.22878641E+00  2.31081692E+00
+  1.92684432E+00  2.14762857E+00  1.83957782E+00  1.81165254E+00  1.91113635E+00
+  2.14762857E+00  1.98793087E+00  1.85354046E+00  2.20260646E+00  1.91113635E+00
+  1.91113635E+00  2.24798504E+00  2.19562514E+00  1.91113635E+00  1.91113635E+00
+  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00
+  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00
+  1.91113635E+00  1.91113635E+00  2.09265067E+00  2.10312265E+00  2.03854544E+00
+  2.10486798E+00  2.20609712E+00  2.08916001E+00  1.91113635E+00  2.18689849E+00
+  1.99142153E+00  2.08916001E+00  2.12232128E+00  2.08916001E+00  2.10661331E+00
+  2.07868803E+00  2.11533996E+00  2.01411082E+00  2.11010397E+00  2.11533996E+00
+  2.05250808E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00
+%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
+%FORMAT(5E16.8)                                                                 
+  1.85181000E-01  1.25653100E+00  3.54858000E-01  2.50000000E-01  0.00000000E+00
+  3.83333333E-01  1.55555556E-01  2.50000000E-01  1.20000000E+00  0.00000000E+00
+  6.80000000E+00  3.50000000E+00  2.40000000E+00  4.80000000E+00  5.45000000E+00
+  4.15000000E+00  1.70000000E+00  1.00000000E+01  1.65000000E+00  2.55000000E+00
+  1.00000000E-01  3.83000000E-01  1.17500000E+00  1.44000000E-01  2.50000000E+00
+  6.50000000E-01  2.00000000E-01  2.50000000E-01  1.80000000E-01  1.60000000E-01
+  1.17804000E+00  9.21020000E-02  9.62830000E-01  1.66666667E-01  1.35000000E+00
+  2.17500000E+00  1.85000000E+00  6.65000000E+00  1.45000000E+00  1.15000000E+00
+  3.80000000E-01  3.00000000E-01  1.10000000E+00  1.00000000E+00  1.05000000E+01
+%FLAG DIHEDRAL_PERIODICITY                                                      
+%FORMAT(5E16.8)                                                                 
+  1.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+00  3.00000000E+00
+  3.00000000E+00  3.00000000E+00  3.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  3.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+00
+  2.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00
+  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  1.00000000E+00
+  3.00000000E+00  3.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+%FLAG DIHEDRAL_PHASE                                                            
+%FORMAT(5E16.8)                                                                 
+  5.54929070E-01  6.14285649E+00  6.23514744E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00
+  3.33317067E+00  5.15976777E+00  6.07541257E+00  0.00000000E+00  3.14159400E+00
+  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00
+  3.14159400E+00  0.00000000E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
+%FLAG SCEE_SCALE_FACTOR                                                         
+%FORMAT(5E16.8)                                                                 
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
+  1.20000000E+00  1.20000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG SCNB_SCALE_FACTOR                                                         
+%FORMAT(5E16.8)                                                                 
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
+  2.00000000E+00  2.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG SOLTY                                                                     
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
+%FLAG LENNARD_JONES_ACOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  0.00000000E+00  5.81803229E+05  0.00000000E+00  7.91544157E+05
+  1.04308023E+06  0.00000000E+00  4.66922514E+04  6.78771368E+04  3.25969625E+03
+  0.00000000E+00  4.58874091E+05  6.28541240E+05  3.63097246E+04  3.61397723E+05
+  0.00000000E+00  3.15360051E+04  4.68930885E+04  2.09814978E+03  2.44050579E+04
+  1.32801250E+03  0.00000000E+00  7.44975864E+05  9.95480466E+05  6.20665997E+04
+  5.89818288E+05  4.24594555E+04  9.44293233E+05  0.00000000E+00  7.01803794E+05
+  9.24822270E+05  6.01816484E+04  5.57281136E+05  4.15766412E+04  8.82619071E+05
+  8.19971662E+05  0.00000000E+00  4.09427581E+04  5.98885646E+04  2.82099197E+03
+  3.17965283E+04  1.80748014E+03  5.46147253E+04  5.30987710E+04  2.43828624E+03
+  0.00000000E+00  1.40467023E+03  2.56678134E+03  5.94667300E+01  1.03954408E+03
+  3.20009193E+01  2.12601181E+03  2.27577561E+03  4.90239937E+01  1.39982777E-01
+  0.00000000E+00  6.82786631E+04  9.71708117E+04  4.98586848E+03  5.33379252E+04
+  3.25969625E+03  8.96776989E+04  8.61541883E+04  4.33325458E+03  1.07193646E+02
+  7.51607703E+03  0.00000000E+00  1.98683736E+06  2.54188684E+06  1.81087383E+05
+  1.58759528E+06  1.27716552E+05  2.45746558E+06  2.25370349E+06  1.60682053E+05
+  8.41065839E+03  2.54238516E+05  6.02589390E+06  0.00000000E+00  4.71003287E+05
+  6.47841731E+05  3.69471530E+04  3.70622491E+05  2.47595516E+04  6.06829342E+05
+  5.74393458E+05  3.23283631E+04  1.02595236E+03  5.44261042E+04  1.64263766E+06
+  3.79876399E+05  0.00000000E+00  4.96707306E+04  7.18621074E+04  3.50301067E+03
+  3.86654993E+04  2.26273716E+03  6.58473870E+04  6.37148278E+04  3.03448006E+03
+  6.63368273E+01  5.34045360E+03  1.90880272E+05  3.93690817E+04  3.76169105E+03
+%FLAG LENNARD_JONES_BCOEF                                                       
+%FORMAT(5E16.8)                                                                 
+  0.00000000E+00  0.00000000E+00  6.99746810E+02  0.00000000E+00  6.93079947E+02
+  6.75612247E+02  0.00000000E+00  1.03606917E+02  1.06076943E+02  1.43076527E+01
+  0.00000000E+00  5.89183300E+02  5.85549272E+02  8.66220817E+01  4.95732238E+02
+  0.00000000E+00  8.51470647E+01  8.81685417E+01  1.14788417E+01  7.10161395E+01
+  9.13231543E+00  0.00000000E+00  7.50714425E+02  7.36907417E+02  1.13252061E+02
+  6.33305958E+02  9.36708259E+01  8.01323529E+02  0.00000000E+00  6.14502845E+02
+  5.99015525E+02  9.40505980E+01  5.19163331E+02  7.81725398E+01  6.53361429E+02
+  5.31102864E+02  0.00000000E+00  9.59185913E+01  9.85097219E+01  1.31591746E+01
+  8.01410250E+01  1.05333009E+01  1.05031585E+02  8.73413012E+01  1.20953369E+01
+  0.00000000E+00  1.79702257E+01  2.06278363E+01  1.93248820E+00  1.46567808E+01
+  1.41762397E+00  2.09604198E+01  1.82891803E+01  1.73473071E+00  9.37598976E-02
+  0.00000000E+00  1.25287818E+02  1.26919150E+02  1.76949863E+01  1.04986921E+02
+  1.43076527E+01  1.36131731E+02  1.12529845E+02  1.63092814E+01  2.59456373E+00
+  2.17257828E+01  0.00000000E+00  1.27682121E+03  1.22636552E+03  2.01468199E+02
+  1.08210555E+03  1.69194406E+02  1.34630496E+03  1.08732781E+03  1.87626421E+02
+  4.34187588E+01  2.38716853E+02  2.19561270E+03  0.00000000E+00  6.29300710E+02
+  6.26720080E+02  9.21192136E+01  5.29252520E+02  7.54103785E+01  6.77220874E+02
+  5.55666448E+02  8.51921330E+01  1.53505284E+01  1.11805549E+02  1.16041466E+03
+  5.64885984E+02  0.00000000E+00  1.05648788E+02  1.07908863E+02  1.46638650E+01
+  8.83744760E+01  1.17854122E+01  1.15327881E+02  9.56748258E+01  1.34932874E+01
+  2.01792524E+00  1.81057616E+01  2.04498832E+02  9.40124296E+01  1.50233639E+01
+%FLAG BONDS_INC_HYDROGEN                                                        
+%FORMAT(10I8)                                                                   
+      78      81       2      78      84       2      72      75       3      60
+      63       7      48      51       9      48      54       9      33      36
+      15      24      27      19      15      18       3       6       9      21
+       6      12      21       0       3      24     174     177       2     174
+     180       2     168     171       3     156     159       7     144     147
+       9     144     150       9     129     132      15     120     123      19
+     111     114       3     102     105      21     102     108      21     270
+     273       2     270     276       2     264     267       3     252     255
+       7     240     243       9     240     246       9     225     228      15
+     216     219      19     207     210       3     198     201      21     198
+     204      21     366     369       2     366     372       2     360     363
+       3     348     351       7     336     339       9     336     342       9
+     321     324      15     312     315      19     303     306       3     294
+     297      21     294     300      21     462     465       2     462     468
+       2     456     459       3     444     447       7     432     435       9
+     432     438       9     417     420      15     408     411      19     399
+     402       3     390     393      21     390     396      21     558     561
+       2     558     564       2     552     555       3     540     543       7
+     528     531       9     528     534       9     513     516      15     504
+     507      19     495     498       3     486     489      21     486     492
+      21     654     657       2     654     660       2     648     651       3
+     636     639       7     624     627       9     624     630       9     609
+     612      15     600     603      19     591     594       3     582     585
+      21     582     588      21     750     753       2     750     756       2
+     744     747       3     732     735       7     720     723       9     720
+     726       9     705     708      15     696     699      19     687     690
+       3     678     681      21     678     684      21     846     849       2
+     846     852       2     840     843       3     828     831       7     816
+     819       9     816     822       9     801     804      15     792     795
+      19     783     786       3     774     777      21     774     780      21
+     942     945       2     942     948       2     936     939       3     924
+     927       7     912     915       9     912     918       9     897     900
+      15     888     891      19     879     882       3     870     873      21
+     870     876      21    1038    1041       2    1038    1044       2    1032
+    1035       3    1020    1023      28    1002    1005       2    1002    1008
+       2    1002    1011       2     993     996      32     984     987      19
+     975     978       3     966     969      21     966     972      21    1134
+    1137       2    1134    1140       2    1128    1131       3    1116    1119
+      28    1098    1101       2    1098    1104       2    1098    1107       2
+    1089    1092      32    1080    1083      19    1071    1074       3    1062
+    1065      21    1062    1068      21    1230    1233       2    1230    1236
+       2    1224    1227       3    1212    1215      28    1194    1197       2
+    1194    1200       2    1194    1203       2    1185    1188      32    1176
+    1179      19    1167    1170       3    1158    1161      21    1158    1164
+      21    1326    1329       2    1326    1332       2    1320    1323       3
+    1308    1311      28    1290    1293       2    1290    1296       2    1290
+    1299       2    1281    1284      32    1272    1275      19    1263    1266
+       3    1254    1257      21    1254    1260      21    1422    1425       2
+    1422    1428       2    1416    1419       3    1404    1407      28    1386
+    1389       2    1386    1392       2    1386    1395       2    1377    1380
+      32    1368    1371      19    1359    1362       3    1350    1353      21
+    1350    1356      21    1518    1521       2    1518    1524       2    1512
+    1515       3    1500    1503      28    1482    1485       2    1482    1488
+       2    1482    1491       2    1473    1476      32    1464    1467      19
+    1455    1458       3    1446    1449      21    1446    1452      21    1614
+    1617       2    1614    1620       2    1608    1611       3    1596    1599
+      28    1578    1581       2    1578    1584       2    1578    1587       2
+    1569    1572      32    1560    1563      19    1551    1554       3    1542
+    1545      21    1542    1548      21    1710    1713       2    1710    1716
+       2    1704    1707       3    1692    1695      28    1674    1677       2
+    1674    1680       2    1674    1683       2    1665    1668      32    1656
+    1659      19    1647    1650       3    1638    1641      21    1638    1644
+      21    1806    1809       2    1806    1812       2    1800    1803       3
+    1788    1791      28    1770    1773       2    1770    1776       2    1770
+    1779       2    1761    1764      32    1752    1755      19    1743    1746
+       3    1734    1737      21    1734    1740      21    1902    1905       2
+    1902    1908       2    1896    1899       3    1884    1887      28    1866
+    1869       2    1866    1872       2    1866    1875       2    1857    1860
+      32    1848    1851      19    1839    1842       3    1830    1833      21
+    1830    1836      21    1998    2001       2    1998    2004       2    1992
+    1995       3    1980    1983      28    1962    1965       2    1962    1968
+       2    1962    1971       2    1953    1956      32    1944    1947      19
+    1935    1938       3    1926    1929      21    1926    1932      21    2094
+    2097       2    2094    2100       2    2088    2091       3    2076    2079
+      28    2058    2061       2    2058    2064       2    2058    2067       2
+    2049    2052      32    2040    2043      19    2031    2034       3    2022
+    2025      21    2022    2028      21    2190    2193       2    2190    2196
+       2    2184    2187       3    2172    2175      28    2154    2157       2
+    2154    2160       2    2154    2163       2    2145    2148      32    2136
+    2139      19    2127    2130       3    2118    2121      21    2118    2124
+      21    2295    2298      24    2286    2289       2    2286    2292       2
+    2280    2283       3    2268    2271      28    2250    2253       2    2250
+    2256       2    2250    2259       2    2241    2244      32    2232    2235
+      19    2223    2226       3    2214    2217      21    2214    2220      21
+    2379    2382       2    2379    2385       2    2373    2376       3    2361
+    2364       7    2349    2352       9    2349    2355       9    2334    2337
+      15    2325    2328      19    2316    2319       3    2307    2310      21
+    2307    2313      21    2301    2304      24    2475    2478       2    2475
+    2481       2    2469    2472       3    2457    2460       7    2445    2448
+       9    2445    2451       9    2430    2433      15    2421    2424      19
+    2412    2415       3    2403    2406      21    2403    2409      21    2571
+    2574       2    2571    2577       2    2565    2568       3    2553    2556
+       7    2541    2544       9    2541    2547       9    2526    2529      15
+    2517    2520      19    2508    2511       3    2499    2502      21    2499
+    2505      21    2667    2670       2    2667    2673       2    2661    2664
+       3    2649    2652       7    2637    2640       9    2637    2643       9
+    2622    2625      15    2613    2616      19    2604    2607       3    2595
+    2598      21    2595    2601      21    2763    2766       2    2763    2769
+       2    2757    2760       3    2745    2748       7    2733    2736       9
+    2733    2739       9    2718    2721      15    2709    2712      19    2700
+    2703       3    2691    2694      21    2691    2697      21    2859    2862
+       2    2859    2865       2    2853    2856       3    2841    2844       7
+    2829    2832       9    2829    2835       9    2814    2817      15    2805
+    2808      19    2796    2799       3    2787    2790      21    2787    2793
+      21    2955    2958       2    2955    2961       2    2949    2952       3
+    2937    2940       7    2925    2928       9    2925    2931       9    2910
+    2913      15    2901    2904      19    2892    2895       3    2883    2886
+      21    2883    2889      21    3051    3054       2    3051    3057       2
+    3045    3048       3    3033    3036       7    3021    3024       9    3021
+    3027       9    3006    3009      15    2997    3000      19    2988    2991
+       3    2979    2982      21    2979    2985      21    3147    3150       2
+    3147    3153       2    3141    3144       3    3129    3132       7    3117
+    3120       9    3117    3123       9    3102    3105      15    3093    3096
+      19    3084    3087       3    3075    3078      21    3075    3081      21
+    3243    3246       2    3243    3249       2    3237    3240       3    3225
+    3228       7    3213    3216       9    3213    3219       9    3198    3201
+      15    3189    3192      19    3180    3183       3    3171    3174      21
+    3171    3177      21    3339    3342       2    3339    3345       2    3333
+    3336       3    3321    3324       7    3309    3312       9    3309    3315
+       9    3294    3297      15    3285    3288      19    3276    3279       3
+    3267    3270      21    3267    3273      21    3435    3438       2    3435
+    3441       2    3429    3432       3    3417    3420       7    3405    3408
+       9    3405    3411       9    3390    3393      15    3381    3384      19
+    3372    3375       3    3363    3366      21    3363    3369      21    3531
+    3534       2    3531    3537       2    3525    3528       3    3513    3516
+       7    3501    3504       9    3501    3507       9    3486    3489      15
+    3477    3480      19    3468    3471       3    3459    3462      21    3459
+    3465      21    3627    3630       2    3627    3633       2    3621    3624
+       3    3609    3612       7    3597    3600       9    3597    3603       9
+    3582    3585      15    3573    3576      19    3564    3567       3    3555
+    3558      21    3555    3561      21    3723    3726       2    3723    3729
+       2    3717    3720       3    3705    3708      28    3687    3690       2
+    3687    3693       2    3687    3696       2    3678    3681      32    3669
+    3672      19    3660    3663       3    3651    3654      21    3651    3657
+      21    3819    3822       2    3819    3825       2    3813    3816       3
+    3801    3804      28    3783    3786       2    3783    3789       2    3783
+    3792       2    3774    3777      32    3765    3768      19    3756    3759
+       3    3747    3750      21    3747    3753      21    3915    3918       2
+    3915    3921       2    3909    3912       3    3897    3900      28    3879
+    3882       2    3879    3885       2    3879    3888       2    3870    3873
+      32    3861    3864      19    3852    3855       3    3843    3846      21
+    3843    3849      21    4011    4014       2    4011    4017       2    4005
+    4008       3    3993    3996      28    3975    3978       2    3975    3981
+       2    3975    3984       2    3966    3969      32    3957    3960      19
+    3948    3951       3    3939    3942      21    3939    3945      21    4107
+    4110       2    4107    4113       2    4101    4104       3    4089    4092
+      28    4071    4074       2    4071    4077       2    4071    4080       2
+    4062    4065      32    4053    4056      19    4044    4047       3    4035
+    4038      21    4035    4041      21    4203    4206       2    4203    4209
+       2    4197    4200       3    4185    4188      28    4167    4170       2
+    4167    4173       2    4167    4176       2    4158    4161      32    4149
+    4152      19    4140    4143       3    4131    4134      21    4131    4137
+      21    4299    4302       2    4299    4305       2    4293    4296       3
+    4281    4284      28    4263    4266       2    4263    4269       2    4263
+    4272       2    4254    4257      32    4245    4248      19    4236    4239
+       3    4227    4230      21    4227    4233      21    4395    4398       2
+    4395    4401       2    4389    4392       3    4377    4380      28    4359
+    4362       2    4359    4365       2    4359    4368       2    4350    4353
+      32    4341    4344      19    4332    4335       3    4323    4326      21
+    4323    4329      21    4491    4494       2    4491    4497       2    4485
+    4488       3    4473    4476      28    4455    4458       2    4455    4461
+       2    4455    4464       2    4446    4449      32    4437    4440      19
+    4428    4431       3    4419    4422      21    4419    4425      21    4596
+    4599      24    4587    4590       2    4587    4593       2    4581    4584
+       3    4569    4572      28    4551    4554       2    4551    4557       2
+    4551    4560       2    4542    4545      32    4533    4536      19    4524
+    4527       3    4515    4518      21    4515    4521      21
+%FLAG BONDS_WITHOUT_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
+      87      90       1      72      78       4      72      87       5      66
+      69       6      60      66       8      57      60       8      45      48
+      10      45      57      11      42      45      12      42      69      13
+      39      42      14      33      39      16      30      33      17      30
+      69      18      24      30      20      24      78       4      21      24
+       5      15      21       5      15      72       4       6      15      22
+       3       6      23     183     186       1     168     174       4     168
+     183       5     162     165       6     156     162       8     153     156
+       8     141     144      10     141     153      11     138     141      12
+     138     165      13     135     138      14     129     135      16     126
+     129      17     126     165      18     120     126      20     120     174
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+    4524    4581       4    4515    4524      22    4512    4515      25    4503
+    4506      26    4503    4509      26    4503    4512       1
+%FLAG ANGLES_INC_HYDROGEN                                                       
+%FORMAT(10I8)                                                                   
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+    1227    1224    1230       5    1227    1224    1239       6    1224    1230
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+    1206    1212    1215      50    1200    1194    1203       3    1197    1194
+    1200       3    1197    1194    1203       3    1191    1194    1197      54
+    1191    1194    1200      54    1191    1194    1203      54    1188    1185
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+    1179    1176    1230      31    1176    1230    1233       7    1176    1230
+    1236       7    1173    1176    1179      35    1170    1167    1173       6
+    1170    1167    1224       5    1167    1224    1227       5    1164    1158
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+    1158    1167    1170      40    1155    1158    1161      46    1155    1158
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+    1323    1320    1335       6    1320    1326    1329       7    1320    1326
+    1332       7    1311    1308    1314      50    1302    1308    1311      50
+    1296    1290    1299       3    1293    1290    1296       3    1293    1290
+    1299       3    1287    1290    1293      54    1287    1290    1296      54
+    1287    1290    1299      54    1284    1281    1287      57    1278    1281
+    1284      61    1275    1272    1278      30    1275    1272    1326      31
+    1272    1326    1329       7    1272    1326    1332       7    1269    1272
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+    1263    1320    1323       5    1260    1254    1263      38    1257    1254
+    1260      39    1257    1254    1263      38    1254    1263    1266      40
+    1251    1254    1257      46    1251    1254    1260      46    1425    1422
+    1428       3    1419    1416    1422       5    1419    1416    1431       6
+    1416    1422    1425       7    1416    1422    1428       7    1407    1404
+    1410      50    1398    1404    1407      50    1392    1386    1395       3
+    1389    1386    1392       3    1389    1386    1395       3    1383    1386
+    1389      54    1383    1386    1392      54    1383    1386    1395      54
+    1380    1377    1383      57    1374    1377    1380      61    1371    1368
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+    1368    1422    1428       7    1365    1368    1371      35    1362    1359
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+    1356    1350    1359      38    1353    1350    1356      39    1353    1350
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+    1347    1350    1356      46    1521    1518    1524       3    1515    1512
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+    1512    1518    1524       7    1503    1500    1506      50    1494    1500
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+    1461    1464    1467      35    1458    1455    1461       6    1458    1455
+    1512       5    1455    1512    1515       5    1452    1446    1455      38
+    1449    1446    1452      39    1449    1446    1455      38    1446    1455
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+    1587       3    1581    1578    1584       3    1581    1578    1587       3
+    1575    1578    1581      54    1575    1578    1584      54    1575    1578
+    1587      54    1572    1569    1575      57    1566    1569    1572      61
+    1563    1560    1566      30    1563    1560    1614      31    1560    1614
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+    1554    1551    1557       6    1554    1551    1608       5    1551    1608
+    1611       5    1548    1542    1551      38    1545    1542    1548      39
+    1545    1542    1551      38    1542    1551    1554      40    1539    1542
+    1545      46    1539    1542    1548      46    1713    1710    1716       3
+    1707    1704    1710       5    1707    1704    1719       6    1704    1710
+    1713       7    1704    1710    1716       7    1695    1692    1698      50
+    1686    1692    1695      50    1680    1674    1683       3    1677    1674
+    1680       3    1677    1674    1683       3    1671    1674    1677      54
+    1671    1674    1680      54    1671    1674    1683      54    1668    1665
+    1671      57    1662    1665    1668      61    1659    1656    1662      30
+    1659    1656    1710      31    1656    1710    1713       7    1656    1710
+    1716       7    1653    1656    1659      35    1650    1647    1653       6
+    1650    1647    1704       5    1647    1704    1707       5    1644    1638
+    1647      38    1641    1638    1644      39    1641    1638    1647      38
+    1638    1647    1650      40    1635    1638    1641      46    1635    1638
+    1644      46    1809    1806    1812       3    1803    1800    1806       5
+    1803    1800    1815       6    1800    1806    1809       7    1800    1806
+    1812       7    1791    1788    1794      50    1782    1788    1791      50
+    1776    1770    1779       3    1773    1770    1776       3    1773    1770
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+    1767    1770    1779      54    1764    1761    1767      57    1758    1761
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+    1752    1806    1809       7    1752    1806    1812       7    1749    1752
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+    1743    1800    1803       5    1740    1734    1743      38    1737    1734
+    1740      39    1737    1734    1743      38    1734    1743    1746      40
+    1731    1734    1737      46    1731    1734    1740      46    1905    1902
+    1908       3    1899    1896    1902       5    1899    1896    1911       6
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+    1839      38    1830    1839    1842      40    1827    1830    1833      46
+    1827    1830    1836      46    2001    1998    2004       3    1995    1992
+    1998       5    1995    1992    2007       6    1992    1998    2001       7
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+    1950    1953    1956      61    1947    1944    1950      30    1947    1944
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+    2055    2058    2061      54    2055    2058    2064      54    2055    2058
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+    2034    2031    2037       6    2034    2031    2088       5    2031    2088
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+%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
+%FORMAT(10I8)                                                                   
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+%FLAG DIHEDRALS_INC_HYDROGEN                                                    
+%FORMAT(10I8)                                                                   
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+%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
+%FORMAT(10I8)                                                                   
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+%FLAG EXCLUDED_ATOMS_LIST                                                       
+%FORMAT(10I8)                                                                   
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+%FLAG HBOND_ACOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBOND_BCOEF                                                               
+%FORMAT(5E16.8)                                                                 
+
+%FLAG HBCUT                                                                     
+%FORMAT(5E16.8)                                                                 
+
+%FLAG AMBER_ATOM_TYPE                                                           
+%FORMAT(20a4)                                                                   
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+H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  
+O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   
+NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  
+CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  
+HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  
+HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  
+H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   
+CT  H1  CT  HC  HC  OH  HO  HO  OH  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  
+NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  
+OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  
+H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  
+H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  
+OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  
+H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  
+CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  
+H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  
+NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  
+OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  
+H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  
+H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  
+OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  
+H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  
+CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  
+H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  
+NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  
+OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  
+H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  
+H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  
+OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  
+H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  
+CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  
+H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  
+CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  
+OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  
+H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  
+H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  
+OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  
+HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  
+CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  
+H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  
+CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  
+OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  
+H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  
+H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  
+OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  
+HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OH  HO  
+%FLAG TREE_CHAIN_CLASSIFICATION                                                 
+%FORMAT(20a4)                                                                   
+M   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   
+S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   
+3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   
+E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   
+B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   
+E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   
+M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   
+E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   
+E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   
+S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   
+3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   
+E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   
+B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   
+E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   
+M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   
+E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   
+E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   
+B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   
+3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   
+E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   
+E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   
+E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   
+M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   
+E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   
+E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   
+B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   
+3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   
+E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   
+E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   
+E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   
+M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   
+E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   
+E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   
+B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   
+3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   
+E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   
+E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   
+E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   
+M   E   B   E   E   M   M   M   M   M   E   E   M   E   S   3   E   B   S   E   
+E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   
+M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   
+E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   
+E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   
+M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   
+E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   
+M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   
+E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   
+E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   
+M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   
+E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   
+E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   
+M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   
+E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   
+M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   
+E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   
+E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   
+M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   
+E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   
+E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   
+M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   
+E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   
+M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   
+E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   
+S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   
+M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   
+E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   
+E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   
+M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   
+E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   
+M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   
+E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   
+S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   
+M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   
+E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   
+E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   
+M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   
+E   B   E   B   E   B   E   M   E   B   E   E   M   M   
+%FLAG JOIN_ARRAY                                                                
+%FORMAT(10I8)                                                                   
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
+       0       0       0       0       0       0       0       0       0       0
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+       0       0       0       0       0       0       0       0       0       0
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+%FLAG IROTAT                                                                    
+%FORMAT(10I8)                                                                   
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+%FLAG RADIUS_SET                                                                
+%FORMAT(1a80)                                                                   
+modified Bondi radii (mbondi)                                                   
+%FLAG RADII                                                                     
+%FORMAT(5E16.8)                                                                 
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+%FLAG SCREEN                                                                    
+%FORMAT(5E16.8)                                                                 
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+  8.50000000E-01  8.50000000E-01  8.50000000E-01  8.50000000E-01
+%FLAG IPOL                                                                      
+%FORMAT(1I8)                                                                    
+       0
diff --git a/moldesign-examples/data/octane.xyz b/moldesign-examples/data/octane.xyz
new file mode 100644
index 0000000..8a4b3c9
--- /dev/null
+++ b/moldesign-examples/data/octane.xyz
@@ -0,0 +1,28 @@
+26
+
+C          1.07494       -0.21101        0.01832
+C          0.64681       -0.10289        1.47390
+C          1.11981        1.21007        2.10489
+C          0.54543        2.44755        1.40516
+C         -0.98571        2.48972        1.42790
+C         -1.56009        2.58505        2.84631
+C         -1.08709        3.83368        3.59660
+C         -1.51522        5.10924        2.88714
+H          0.64941        0.59283       -0.59180
+H          0.73256       -1.15552       -0.41263
+H          2.16324       -0.16064       -0.06360
+H         -0.43925       -0.20173        1.54857
+H          1.06498       -0.94409        2.04010
+H          0.84650        1.21636        3.16757
+H          2.21232        1.25761        2.07891
+H          0.96356        3.34867        1.87191
+H          0.89227        2.49389        0.36840
+H         -1.33254        3.33049        0.81951
+H         -1.40383        1.60461        0.93147
+H         -2.65260        2.58063        2.79232
+H         -1.28678        1.69371        3.42497
+H         -1.50526        3.82283        4.61054
+H         -0.00103        3.82560        3.72021
+H         -2.60352        5.15001        2.80004
+H         -1.17283        5.98829        3.43950
+H         -1.08969        5.17732        1.88027
diff --git a/moldesign-examples/data/solar.csv b/moldesign-examples/data/solar.csv
new file mode 100755
index 0000000..84323bd
--- /dev/null
+++ b/moldesign-examples/data/solar.csv
@@ -0,0 +1,15 @@
+Id,Name,Type,Order from Sun,Diameter (Earth=1),Diameter (km),Mass (Earth=1),Mean Distance from Sun (AU),Orbital Period (years),Orbital Eccentricity,Mean Orbital Velocity (km/sec),Rotation Period (days),Inclination of Axis (degrees),Mean Temperature at Surface (C),Gravity at Equator (Earth=1),Escape Velocity (km/sec),Mean Density (water=1),Atmospheric Composition,Number of Moons,Rings,Parent,Image,URI
+1,Sun,Star,0,109,1392000,333000,0,0,0,0,25.05,7.25,5600,28,617.7,1.4,H2+He,0,false,,Images\Sun.jpg,http://en.wikipedia.org/wiki/Sun
+2,Mercury,Terrestrial planet,1,0.382,4878,0.055,0.39,0.24,0.2056,47.89,58.65,0,125,0.38,4.25,5.43,none,0,false,1,Images\Mercury.jpg,http://en.wikipedia.org/wiki/Mercury_(planet)
+3,Venus,Terrestrial planet,2,0.949,12104,0.815,0.72,0.62,0.0068,35.03,-243,177.4,465,0.9,10.36,5.25,CO2,0,false,1,Images\Venus.jpg,http://en.wikipedia.org/wiki/Venus
+4,Earth,Terrestrial planet,3,1,12756,1,1,1,0.0167,29.79,1,23.45,15,1,11.18,5.52,N2+O2,1,false,1,Images\Earth.jpg,http://en.wikipedia.org/wiki/Earth
+5,Mars,Terrestrial planet,4,0.532,6787,0.107,1.52,1.88,0.0934,24.13,1.03,23.98,-53,0.38,5.02,3.93,CO2,2,false,1,Images\Mars.jpg,http://en.wikipedia.org/wiki/Mars
+6,Jupiter,Gas giant,6,11.209,142800,318,5.2,11.86,0.0483,13.06,0.41,3.08,-150,2.64,59.54,1.33,H2+He,63,true,1,Images\Jupiter.jpg,http://en.wikipedia.org/wiki/Jupiter
+7,Saturn,Gas giant,7,9.44,120000,95,9.54,29.46,0.056,9.64,0.44,26.73,-170,0.93,35.49,0.71,H2+He,62,true,1,Images\Saturn.jpg,http://en.wikipedia.org/wiki/Saturn
+8,Uranus,Gas giant,8,4.007,51118,15,19.18,84.01,0.0461,6.81,-0.72,97.92,-200,0.89,21.29,1.24,H2+He,27,true,1,Images\Uranus.jpg,http://en.wikipedia.org/wiki/Uranus
+9,Neptune,Gas giant,9,3.883,49528,17,30.06,164.8,0.0097,5.43,0.72,28.8,-210,1.12,23.71,1.67,H2+He,13,true,1,Images\Neptune.jpg,http://en.wikipedia.org/wiki/Neptune
+10,Ceres,Dwarf planet,5,0.076,974.6,0.00016,2.76596,4.599,0.07976,17.882,0.378,3,-106,0.028,0.51,2.077,none,0,false,1,Images\Ceres.jpg,http://en.wikipedia.org/wiki/Ceres_(dwarf_planet)
+11,Pluto,Dwarf planet,10,0.18,2300,0.002,39.44,247.7,0.2482,4.74,-6.38,122,-220,0.06,1.27,2.03,CH4,3,false,1,Images\Pluto.jpg,http://en.wikipedia.org/wiki/Pluto
+12,Haumea,Dwarf planet,11,0.11,1300,0.0007,43.335,285.4,0.18874,4.484,0.163,,-223,0.045,0.84,2.95,none?,2,false,1,Images\Haumea.jpg,http://en.wikipedia.org/wiki/Haumea_(dwarf_planet)
+13,Makemake,Dwarf planet,12,0.1255,1420,0.00067,45.791,309.88,0.159,4.419,0.32,,-240,0.051,0.8,2,maybe CH4,0,false,1,Images\Makemake.jpg,http://en.wikipedia.org/wiki/Makemake_(dwarf_planet)
+14,Eris,Dwarf planet,13,0.2115,2326,0.0028,67.6681,557,0.44177,3.436,1,,-230,0.082,1.31,1.745,maybe CH4,1,false,1,Images\Eris.jpg,http://en.wikipedia.org/wiki/Eris_(dwarf_planet)
diff --git a/moldesign-examples/img/Header.png b/moldesign-examples/img/Header.png
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From 85fb4cf7383870503e3e4f325cab47ebf94fa6d6 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Fri, 3 Feb 2017 17:28:07 -0800
Subject: [PATCH 18/45] Modified integrator and model

---
 moldesign/integrators/lammps_integrator.py |  31 +-
 moldesign/models/lammps_model.py           | 356 +++++++++++----------
 2 files changed, 196 insertions(+), 191 deletions(-)

diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
index 4c3f174..646134e 100644
--- a/moldesign/integrators/lammps_integrator.py
+++ b/moldesign/integrators/lammps_integrator.py
@@ -84,20 +84,21 @@ def run(self, run_for):
         lmps.command("dump velocity all custom {0} {1} id vx vy vz".format(output_freq, vel_path))
         lmps.command("dump_modify position sort id")
         lmps.command("dump_modify velocity sort id")
-
+        lmps.command("thermo_style custom step temp pe etotal")
+        lmps.command("thermo 5")
         # Set up trajectory and record the first frame
         self.mol.time = 0.0 * u.fs
         lammps_units = self.model.unit_system
-        # self.traj = Trajectory(self.mol, unit_system=lammps_units, first_frame=True)
-        # self.mol.calculate()
-        
+        self.traj = Trajectory(self.mol, unit_system=lammps_units)
+        self.mol.calculate()
+
         # run simulation
         lmps.run(tot_it)
 
         # Dynamics loop
         for istep in xrange(tot_it/output_freq):
             self.step(istep, pos_path, vel_path)
-            # self.traj.new_frame()
+            self.traj.new_frame()
 
         lmps.command("undump position")
         lmps.command("undump velocity")
@@ -109,7 +110,7 @@ def run(self, run_for):
         os.umask(saved_umask)
         os.rmdir(tmpdir)
         
-        # return self.traj
+        return self.traj
 
         
 
@@ -145,19 +146,19 @@ def prep(self):
         lammps_system.command("timestep " + str(self.params.timestep.value_in(u.fs)))
         
         # TODO:
-        nvt_command = "fix 1 all nvt temp {0} {1} {2}" .format(self.params.temperature.value_in(u.kelvin), 
+        nvt_command = "fix 1 all nvt temp {0} {1} {2} tchain 1" .format(self.params.temperature.value_in(u.kelvin), 
             self.params.temperature.value_in(u.kelvin), 100.0)
         lammps_system.command(nvt_command)
 
         # NOTE: Can you help me figure out the parameters for fix shake?
-        if self.params.constrain_hbonds and self.model.hbond_exists == True :
-            shake_hbond_command = "fix 2 hbond rattle 0.0001 10 0 b 4 6 8 10 12 14 18 a 31"
-            lammps_system.command(shake_hbond_command)
+        # if self.params.constrain_hbonds and self.model.hbond_exists == True :
+        #     shake_hbond_command = "fix 2 hbond rattle 0.0001 10 0 b 4 6 8 10 12 14 18 a 31"
+        #     lammps_system.command(shake_hbond_command)
 
         # NOTE: Can you help me figure out the parameters for fix shake?
-        if self.params.constrain_water and self.model.water_exists == True :
-            shake_water_command = "fix 3 water rattle 0.0001 10 0 b 4 6 8 10 12 14 18 a 31"
-            lammps_system.command(shake_water_command)
+        # if self.params.constrain_water and self.model.water_exists == True :
+        #     shake_water_command = "fix 3 water rattle 0.0001 10 0 b 4 6 8 10 12 14 18 a 31"
+        #     lammps_system.command(shake_water_command)
 
         self.lammps_system = lammps_system
 
@@ -177,7 +178,8 @@ def step(self, idx, pos_filepath, vel_filepath):
 
         self.mol.positions = pos_array * u.angstrom
         # print self.mol.positions[1004] # Debugging
-        
+        # print pos_array
+        # print "\r\n"
         vel = open(vel_filepath, "rw+")
         tmp = list(islice(vel.readlines(), 9*(idx+1) + lmps.atoms.natoms*idx, (lmps.atoms.natoms+9)*(idx+1)))
         tmp = list(item.split()[1:] for item in tmp)
@@ -185,7 +187,6 @@ def step(self, idx, pos_filepath, vel_filepath):
 
         self.mol.velocities = vel_array * u.angstrom / u.fs
         # print self.mol.velocities[1004] # Debugging
-
         self.time += self.params.frame_interval
         self.mol.time = self.time
 
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 58ac44e..73435c2 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -30,6 +30,8 @@
 else:  # this should be configurable
     force_remote = False  # debugging
 
+debugging = True # debugging
+
 import parmed as med
 import tempfile
 import os
@@ -119,7 +121,6 @@ def _create_system(self):
             run_for (int): number of timesteps OR amount of time to run for
             self.params.timestep (float): timestep length
         """   
-
         # Ensure force fields are assigned 
         if 'amber_params' not in self.mol.ff:
             raise NotImplementedError('Assign forcefield parameters to the system')
@@ -132,7 +133,7 @@ def _create_system(self):
         # initialize lammps object
         lmp = lammps()
         pylmp = PyLammps(ptr=lmp)
-        
+
         # create temporary file system
         tmpdir = tempfile.mkdtemp()
         saved_umask = os.umask(0077)
@@ -143,9 +144,11 @@ def _create_system(self):
         pylmp.command("pair_style lj/charmm/coul/long 8.0 10.0 10.0")
         pylmp.command("bond_style harmonic")
         pylmp.command("angle_style harmonic")
-        pylmp.command("dihedral_style charmm")
+        pylmp.command("dihedral_style harmonic")
         pylmp.command("improper_style harmonic")
         pylmp.command("kspace_style pppm 0.0001")
+
+        
         pylmp.command("read_data " + dataPath)
 
         # securely remove temporary filesystem
@@ -154,20 +157,20 @@ def _create_system(self):
         os.rmdir(tmpdir)
         
         # group hbonds
-        hbond_command = self.group_hbonds(parmedmol)
-        if len(hbond_command) > 0:
-            pylmp.command(hbond_command)
-            self.hbond_exists = True
-        else:
-            self.hbond_exists = False
+        # hbond_command = self.group_hbonds(parmedmol)
+        # if len(hbond_command) > 0:
+        #     pylmp.command(hbond_command)
+        #     self.hbond_exists = True
+        # else:
+        #     self.hbond_exists = False
 
         # group water
-        water_command = self.group_water(parmedmol)
-        if len(water_command) > 0:
-            pylmp.command(water_command)
-            self.water_exists = True
-        else:
-            self.water_exists = False
+        # water_command = self.group_water(parmedmol)
+        # if len(water_command) > 0:
+        #     pylmp.command(water_command)
+        #     self.water_exists = True
+        # else:
+        #     self.water_exists = False
 
         self.lammps_system = pylmp
         
@@ -213,7 +216,7 @@ def group_water(self, parmedmol):
         
         water_group = ""
         if min_index != sys.maxint :
-            water_group = "group water molecule <> {0} {1}" .format(min_index, max_index)
+            water_group = "group water molecule <> {0} {1}" .format(min_index+1, max_index+1)
 
         return water_group
 
@@ -257,188 +260,189 @@ def create_lammps_data(self, tmpdir, parmedmol):
 
         """    
         predictable_filename = 'data.lammps_mol'
-        path = os.path.join(tmpdir, predictable_filename)
-
-        with open(path, "w") as lammps_data:   
 
-            # print description
-            lammps_data.write("LAMMPS Description\r\n\r\n")
-            lammps_data.write("{0} atoms\r\n" .format(len(parmedmol.atoms)))
-            lammps_data.write("{0} bonds\r\n" .format(len(parmedmol.bonds)))
-            lammps_data.write("{0} angles\r\n" .format(len(parmedmol.angles)))
-            lammps_data.write("{0} dihedrals\r\n" .format(len(parmedmol.dihedrals)))
-            lammps_data.write("{0} impropers\r\n" .format(len(parmedmol.impropers)))
-            
-            lammps_data.write("\r\n")
-            
-            # Get non-bond atom types
-            max_idx = 0
-            for nonbond_idx in parmedmol.LJ_types.itervalues():
-                if(nonbond_idx > max_idx):
-                    max_idx = nonbond_idx
-
-            lammps_data.write("{0} atom types\r\n" .format(max_idx))
-            lammps_data.write("{0} bond types\r\n" .format(len(parmedmol.bond_types)))
-            lammps_data.write("{0} angle types\r\n" .format(len(parmedmol.angle_types)))
-            lammps_data.write("{0} dihedral types\r\n" .format(len(parmedmol.dihedral_types)))
-            lammps_data.write("{0} improper types\r\n" .format(len(parmedmol.improper_types)))
-            
-            lammps_data.write("\r\n")
-
-            # calculate lo and hi coordinates for Box size
-            xlo = xhi = ylo = yhi = zlo = zhi = None
-            for atom in self.mol.atoms:
-                if xlo == None:
-                    xlo = atom.x.value_in(u.angstrom)
-                    xhi = atom.x.value_in(u.angstrom)
-                    ylo = atom.y.value_in(u.angstrom)
-                    yhi = atom.y.value_in(u.angstrom)
-                    zlo = atom.z.value_in(u.angstrom)
-                    zhi = atom.z.value_in(u.angstrom)
-                else:
-                    xlo = min(xlo, atom.x.value_in(u.angstrom))
-                    xhi = max(xhi, atom.x.value_in(u.angstrom))
-                    ylo = min(ylo, atom.y.value_in(u.angstrom))
-                    yhi = max(yhi, atom.y.value_in(u.angstrom))
-                    zlo = min(zlo, atom.z.value_in(u.angstrom))
-                    zhi = max(zhi, atom.z.value_in(u.angstrom))
-
-            lammps_data.write("{0} {1} xlo xhi\r\n" .format(xlo, xhi))
-            lammps_data.write("{0} {1} ylo yhi\r\n" .format(ylo, yhi))
-            lammps_data.write("{0} {1} zlo zhi\r\n" .format(zlo, zhi))
-            
-            lammps_data.write("\r\n")
+        path = os.path.join(tmpdir, predictable_filename)
 
+        datalines =  ""
+        datalines += "LAMMPS Description\r\n\r\n"
+        datalines += "{0} atoms\r\n".format(len(parmedmol.atoms))
+        datalines += "{0} bonds\r\n".format(len(parmedmol.bonds))
+        datalines += "{0} angles\r\n".format(len(parmedmol.angles))
+        datalines += "{0} dihedrals\r\n".format(len(parmedmol.dihedrals))
+        datalines += "{0} impropers\r\n".format(len(parmedmol.impropers))
+        datalines += "\r\n"
+                    
+        # Get non-bond atom types
+        parmedmol.fill_LJ()
+        max_idx = 0
+        for nonbond_idx in parmedmol.LJ_types.itervalues():
+            if(nonbond_idx > max_idx):
+                max_idx = nonbond_idx
+
+        datalines += "{0} atom types\r\n".format(max_idx)
+        if len(parmedmol.bond_types) > 0:
+            datalines += "{0} bond types\r\n".format(len(parmedmol.bond_types))
+        if len(parmedmol.angle_types) > 0:
+            datalines += "{0} angle types\r\n".format(len(parmedmol.angle_types))
+        if len(parmedmol.dihedral_types) > 0:
+            datalines += "{0} dihedral types\r\n".format(len(parmedmol.dihedral_types))
+        if len(parmedmol.improper_types) > 0:
+            datalines += "{0} improper types\r\n".format(len(parmedmol.improper_types))
+    
+        datalines += "\r\n"
+
+
+        # calculate lo and hi coordinates for Box size
+        xlo = xhi = ylo = yhi = zlo = zhi = None
+        for atom in self.mol.atoms:
+            if xlo == None:
+                xlo = atom.x.value_in(u.angstrom)
+                xhi = atom.x.value_in(u.angstrom)
+                ylo = atom.y.value_in(u.angstrom)
+                yhi = atom.y.value_in(u.angstrom)
+                zlo = atom.z.value_in(u.angstrom)
+                zhi = atom.z.value_in(u.angstrom)
+            else:
+                xlo = min(xlo, atom.x.value_in(u.angstrom))
+                xhi = max(xhi, atom.x.value_in(u.angstrom))
+                ylo = min(ylo, atom.y.value_in(u.angstrom))
+                yhi = max(yhi, atom.y.value_in(u.angstrom))
+                zlo = min(zlo, atom.z.value_in(u.angstrom))
+                zhi = max(zhi, atom.z.value_in(u.angstrom))
+
+        datalines += "{0} {1} xlo xhi\r\n".format(xlo, xhi)
+        datalines += "{0} {1} ylo yhi\r\n".format(ylo, yhi)
+        datalines += "{0} {1} zlo zhi\r\n".format(zlo, zhi)
+
+        datalines += "\r\n"
+
+        # Masses
+        datalines += "Masses\r\n\r\n"
+        for i in range(1, max_idx+1):
+            for atom in parmedmol.atoms:
+                if atom.nb_idx == i:
+                    datalines += "{0} {1}\r\n".format(i, atom.mass)
+                    break
 
-            # print masses -- Number of atom types
-            lammps_data.write("Masses\r\n\r\n")
-            for i in range(1, max_idx+1):
-                for atom in parmedmol.atoms:
-                    if atom.nb_idx == i:
-                        lammps_data.write("{0} {1}\r\n" .format(i, atom.mass))
-                        break
-            
-            lammps_data.write("\r\n")
-            
+        datalines += "\r\n"
+        
+        # Pair coefficients                   
+        datalines += "Pair Coeffs\r\n\r\n"
+        for i in range(1, max_idx+1):
+            for atom in parmedmol.atoms:
+                if atom.nb_idx == i:
+                    datalines += "{0} {1} {2} {3} {4}\r\n".format(i, atom.epsilon, atom.sigma, atom.epsilon_14, atom.sigma_14)
+                    break
 
-            # Pair Coeffs -- Number of atom types
-            lammps_data.write("Pair Coeffs\r\n\r\n")
-            for i in range(1, max_idx+1):
-                for atom in parmedmol.atoms:
-                    if atom.nb_idx == i:
-                        lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(i, atom.epsilon, atom.sigma, 
-                                                                            atom.epsilon_14, atom.sigma_14))
-                        break
-            
-            lammps_data.write("\r\n")
+        datalines += "\r\n"
+                    
+        # Bond Coeffs - Harmonic
+        if parmedmol.bond_types:
+            datalines += "Bond Coeffs\r\n\r\n"
+            for bt in parmedmol.bond_types:
+                datalines += "{0} {1} {2}\r\n".format(bt.idx+1, bt.k, bt.req)
             
-
-            # Bond Coeffs - Harmonic
-            if parmedmol.bond_types:
-                lammps_data.write("Bond Coeffs\r\n\r\n")
-                for bt in parmedmol.bond_types:
-                    lammps_data.write("{0} {1} {2}\r\n" .format(bt.idx+1, bt.k, bt.req))
-                
-                lammps_data.write("\r\n")
+            datalines += "\r\n"
 
 
-            # Angle Coeffs - Harmonic
-            if parmedmol.angle_types:
-                lammps_data.write("Angle Coeffs\r\n\r\n")
-                for at in parmedmol.angle_types:
-                    lammps_data.write("{0} {1} {2}\r\n" .format(at.idx+1, at.k, at.theteq))
-               
-                lammps_data.write("\r\n")
+        # Angle Coeffs - Harmonic
+        if parmedmol.angle_types:
+            datalines += "Angle Coeffs\r\n\r\n"
+            for at in parmedmol.angle_types:
+                datalines +="{0} {1} {2}\r\n".format(at.idx+1, at.k, at.theteq)
+           
+            datalines +="\r\n"
 
 
-            # Dihedral Coeffs - Charmm
-            if parmedmol.dihedral_types:
-                lammps_data.write("Dihedral Coeffs\r\n\r\n")
-                for dt in parmedmol.dihedral_types:
-                    lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(dt.idx+1, dt.phi_k, dt.per, 
-                        (180 if dt.phase >= 180 else 0), 
-                        (1.0 if dt.scnb == 1.0 else 0.0)))
-                
-                lammps_data.write("\r\n")
+        # Dihedral Coeffs - Charmm
+        if parmedmol.dihedral_types:
+            datalines += "Dihedral Coeffs\r\n\r\n"
+            for dt in parmedmol.dihedral_types:
+                datalines += "{0} {1} {2} {3}\r\n".format(dt.idx+1, dt.phi_k, (-1 if dt.phase >= 180 else 1), dt.per)
+            
+            datalines += "\r\n" 
 
 
-            # Improper Coeffs - Harmonic
-            if parmedmol.improper_types:
-                lammps_data.write("Improper Coeffs\r\n\r\n")
-                for it in parmedmol.improper_types:
-                    print
-                    lammps_data.write("{0} {1} {2}\r\n" .format(it.idx+1, it.psi_k, it.psi_eq))
-                
-                lammps_data.write("\r\n")
+        # Improper Coeffs - Harmonic
+        if parmedmol.improper_types:
+            datalines += "Improper Coeffs\r\n\r\n"
+            for it in parmedmol.improper_types:
+                datalines += "{0} {1} {2}\r\n".format(it.idx+1, it.psi_k, it.psi_eq)
+            
+            datalines += "\r\n"
+
+
+        # print atoms
+        datalines += "Atoms\r\n\r\n"
+        for atom in parmedmol.atoms:
+            datalines += "{0} {1} {2} {3} ".format(atom.idx+1, atom.residue.idx+1, atom.nb_idx, atom.charge)
+            if not self.mol.positions.any():        
+                datalines += "{0} {1} {2} ".format(0.00, 0.00, 0.00)    
+            else:
+                pos = self.mol.positions[atom.idx]
+                datalines += "{0} {1} {2} ".format(pos[0].value_in(u.angstrom), pos[1].value_in(u.angstrom), 
+                    pos[2].value_in(u.angstrom))
+            datalines += "{0} {1} {2}\r\n".format(0, 0, 0) # nx, ny, nz not defined    
+
+        datalines += "\r\n"
+
+
+        # print velocities
+        datalines += "Velocities\r\n\r\n"
+        for atom in self.mol.atoms:
+            xvel = atom.vx.value_in(u.angstrom/u.fs)
+            yvel = atom.vy.value_in(u.angstrom/u.fs)
+            zvel = atom.vz.value_in(u.angstrom/u.fs)
+            datalines += "{0} {1} {2} {3}\r\n".format(atom.index+1, xvel, yvel, zvel)
+            
+        datalines += "\r\n"
 
 
-            # print atoms
-            lammps_data.write("Atoms\r\n\r\n")
-            for atom in parmedmol.atoms:
-                lammps_data.write("{0} {1} {2} {3} " .format(atom.idx+1, atom.residue.idx, atom.nb_idx, atom.charge))
-                if not self.mol.positions.any():        
-                    lammps_data.write("{0} {1} {2} " .format(0.00, 0.00, 0.00))        
-                else:
-                    pos = self.mol.positions[atom.idx]
-                    lammps_data.write("{0} {1} {2} " .format(pos[0].value_in(u.angstrom), pos[1].value_in(u.angstrom), 
-                        pos[2].value_in(u.angstrom)))
-                lammps_data.write("{0} {1} {2}\r\n" .format(0, 0, 0)) # nx, ny, nz not defined    
-
-            lammps_data.write("\r\n")
-
-
-            # print velocities
-            lammps_data.write("Velocities\r\n\r\n")
-            for atom in self.mol.atoms:
-                xvel = atom.vx.value_in(u.angstrom/u.fs)
-                yvel = atom.vy.value_in(u.angstrom/u.fs)
-                zvel = atom.vz.value_in(u.angstrom/u.fs)
-                lammps_data.write("{0} {1} {2} {3}\r\n" .format(atom.index+1, xvel, yvel, zvel))
-                
-            lammps_data.write("\r\n")
+        # print bonds
+        datalines += "Bonds\r\n\r\n"
+        for idx, bond in enumerate(parmedmol.bonds):
+            datalines += "{0} {1} {2} {3}\r\n".format(idx+1, bond.type.idx+1, 
+              bond.atom1.idx+1, bond.atom2.idx+1)
+            
+        datalines += "\r\n"
 
 
-            # print bonds
-            lammps_data.write("Bonds\r\n\r\n")
-            for idx, bond in enumerate(parmedmol.bonds):
-                lammps_data.write("{0} {1} {2} {3}\r\n" .format(idx+1, bond.type.idx+1, 
-                  bond.atom1.idx+1, bond.atom2.idx+1))
-                
-            lammps_data.write("\r\n")
+        # print angles
+        datalines += "Angles\r\n\r\n"
+        for idx, angle in enumerate(parmedmol.angles):
+            datalines += "{0} {1} {2} {3} {4}\r\n".format(idx+1, angle.type.idx+1,
+              angle.atom1.idx+1, 
+              angle.atom2.idx+1, angle.atom3.idx+1)
+            
+        datalines += "\r\n"
 
 
-            # print angles
-            lammps_data.write("Angles\r\n\r\n")
-            for idx, angle in enumerate(parmedmol.angles):
-                lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(idx+1, angle.type.idx+1,
-                  angle.atom1.idx+1, 
-                  angle.atom2.idx+1, angle.atom3.idx+1))
+        # print dihedrals
+        if parmedmol.dihedrals:
+            datalines += "Dihedrals\r\n\r\n"
+            for idx, di in enumerate(parmedmol.dihedrals):
+                datalines += "{0} {1} {2} {3} {4} {5}\r\n".format(idx+1, di.type.idx+1, 
+                  di.atom1.idx+1, di.atom2.idx+1, 
+                  di.atom3.idx+1, di.atom4.idx+1)
                 
-            lammps_data.write("\r\n")
+            datalines += "\r\n"
 
 
-            # print dihedrals
-            if parmedmol.dihedrals:
-                lammps_data.write("Dihedrals\r\n\r\n")
-                for idx, di in enumerate(parmedmol.dihedrals):
-                    lammps_data.write("{0} {1} {2} {3} {4} {5}\r\n" .format(idx+1, di.type.idx+1, 
-                      di.atom1.idx+1, di.atom2.idx+1, 
-                      di.atom3.idx+1, di.atom4.idx+1))
-                    
-                lammps_data.write("\r\n")
-
+        # print impropers
+        if parmedmol.impropers:
+            datalines += "Impropers\r\n\r\n"
+            for im in parmedmol.impropers:
+                datalines += "{0} {1} {2} {3} {4} {5}\r\n".format(im.idx+1, im.type.idx+1, 
+                  im.atom1.idx+1, im.atom2.idx+1, 
+                  im.atom3.idx+1, im.atom4.idx+1)
+            
+            datalines += "\r\n"
 
-            # print impropers
-            if parmedmol.impropers:
-                lammps_data.write("Impropers\r\n\r\n")
-                for im in parmedmol.impropers:
-                    lammps_data.write("{0} {1} {2} {3} {4} {5}\r\n" .format(im.idx+1, im.type.idx+1, 
-                      im.atom1.idx+1, im.atom2.idx+1, 
-                      im.atom3.idx+1, im.atom4.idx+1))
-                
-                lammps_data.write("\r\n")
+        with open(path, "w") as lammps_data:   
+            lammps_data.write(datalines)
+            
+       # print datalines
 
-        
         return path
 
 

From aa2ddbe3cf25eea9edb1492e6d7fafe19934ada5 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Fri, 3 Feb 2017 19:57:20 -0800
Subject: [PATCH 19/45] Modified. TODO: Fix LAMMPS simulation error

---
 moldesign-examples/Untitled.ipynb          | 6609 +++++++++++++++++++-
 moldesign-examples/Untitled1.ipynb         |  169 +-
 moldesign-examples/log.lammps              |  Bin 195273 -> 195131 bytes
 moldesign/integrators/lammps_integrator.py |   37 +-
 moldesign/models/lammps_model.py           |   63 +-
 5 files changed, 6753 insertions(+), 125 deletions(-)

diff --git a/moldesign-examples/Untitled.ipynb b/moldesign-examples/Untitled.ipynb
index ee693d1..823eaca 100644
--- a/moldesign-examples/Untitled.ipynb
+++ b/moldesign-examples/Untitled.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 2,
    "metadata": {
     "collapsed": false
    },
@@ -25,7 +25,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 3,
    "metadata": {
     "collapsed": false
    },
@@ -36,7 +36,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 4,
    "metadata": {
     "collapsed": false
    },
@@ -47,7 +47,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 5,
    "metadata": {
     "collapsed": false
    },
@@ -79,7 +79,7 @@
        "<1yu8 (Molecule), 600 atoms>"
       ]
      },
-     "execution_count": 4,
+     "execution_count": 5,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -91,7 +91,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 6,
    "metadata": {
     "collapsed": false
    },
@@ -103,7 +103,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 7,
    "metadata": {
     "collapsed": false
    },
@@ -114,7 +114,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 8,
    "metadata": {
     "collapsed": false
    },
@@ -126,17 +126,10 @@
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "491c0a73bae145b398e15968bb57d15a"
+       "model_id": "766487bd41444a3f99755c6fe9074c91"
       }
      },
      "metadata": {},
@@ -149,7 +142,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
@@ -161,7 +154,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
@@ -172,12 +165,6586 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 17,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
-   "source": []
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "14.007\n",
+      "1.008\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "15.999\n",
+      "14.007\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "15.999\n",
+      "15.999\n",
+      "12.011\n",
+      "15.999\n",
+      "14.007\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "1.008\n",
+      "15.999\n",
+      "1.008\n",
+      "12.011\n",
+      "15.999\n",
+      "14.007\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "15.999\n",
+      "14.007\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "15.999\n",
+      "14.007\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "15.999\n",
+      "14.007\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "15.999\n",
+      "15.999\n",
+      "12.011\n",
+      "15.999\n",
+      "14.007\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
+      "1.008\n",
+      "1.008\n",
+      "1.008\n",
+      "12.011\n",
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+      "1.008\n",
+      "15.999\n",
+      "1.008\n",
+      "1.008\n"
+     ]
+    }
+   ],
+   "source": [
+    "for b in mdmol.atoms:\n",
+    "    print round(b.mass.value_in(u.amu),3)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 19,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
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+      "1248\n",
+      "1249\n",
+      "1250\n",
+      "1251\n",
+      "1252\n",
+      "1253\n",
+      "1254\n",
+      "1255\n",
+      "1256\n",
+      "1257\n",
+      "1258\n",
+      "1259\n",
+      "1260\n",
+      "1261\n",
+      "1262\n",
+      "1263\n",
+      "1264\n",
+      "1265\n",
+      "1266\n",
+      "1267\n",
+      "1268\n",
+      "1269\n",
+      "1270\n",
+      "1271\n",
+      "1272\n",
+      "1273\n",
+      "1274\n",
+      "1275\n",
+      "1276\n",
+      "1277\n",
+      "1278\n",
+      "1279\n",
+      "1280\n",
+      "1281\n",
+      "1282\n",
+      "1283\n",
+      "1284\n",
+      "1285\n",
+      "1286\n",
+      "1287\n",
+      "1288\n"
+     ]
+    }
+   ],
+   "source": [
+    "for b in parmedmol:\n",
+    "    print b.idx"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 12,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Bonds\r\n",
+      "\r\n",
+      "1 1\r\n",
+      "2 2\r\n",
+      "3 5\r\n",
+      "4 5\r\n",
+      "5 7\r\n",
+      "6 9\r\n",
+      "7 10\r\n",
+      "8 12\r\n",
+      "9 1\r\n",
+      "10 2\r\n",
+      "11 13\r\n",
+      "12 13\r\n",
+      "13 14\r\n",
+      "14 15\r\n",
+      "15 9\r\n",
+      "16 10\r\n",
+      "17 18\r\n",
+      "18 1\r\n",
+      "19 2\r\n",
+      "20 5\r\n",
+      "21 21\r\n",
+      "22 22\r\n",
+      "23 10\r\n",
+      "24 18\r\n",
+      "25 1\r\n",
+      "26 2\r\n",
+      "27 24\r\n",
+      "28 24\r\n",
+      "29 24\r\n",
+      "30 24\r\n",
+      "31 24\r\n",
+      "32 24\r\n",
+      "33 25\r\n",
+      "34 26\r\n",
+      "35 10\r\n",
+      "36 18\r\n",
+      "37 1\r\n",
+      "38 2\r\n",
+      "39 10\r\n",
+      "40 26\r\n",
+      "41 27\r\n",
+      "42 27\r\n",
+      "43 29\r\n",
+      "44 18\r\n",
+      "45 1\r\n",
+      "46 2\r\n",
+      "47 5\r\n",
+      "48 5\r\n",
+      "49 7\r\n",
+      "50 9\r\n",
+      "51 10\r\n",
+      "52 18\r\n",
+      "53 1\r\n",
+      "54 2\r\n",
+      "55 13\r\n",
+      "56 13\r\n",
+      "57 14\r\n",
+      "58 9\r\n",
+      "59 10\r\n",
+      "60 18\r\n",
+      "61 1\r\n",
+      "62 2\r\n",
+      "63 5\r\n",
+      "64 5\r\n",
+      "65 22\r\n",
+      "66 10\r\n",
+      "67 18\r\n",
+      "68 1\r\n",
+      "69 2\r\n",
+      "70 5\r\n",
+      "71 5\r\n",
+      "72 7\r\n",
+      "73 9\r\n",
+      "74 10\r\n",
+      "75 18\r\n",
+      "76 1\r\n",
+      "77 2\r\n",
+      "78 5\r\n",
+      "79 5\r\n",
+      "80 22\r\n",
+      "81 10\r\n",
+      "82 18\r\n",
+      "83 1\r\n",
+      "84 2\r\n",
+      "85 1\r\n",
+      "86 2\r\n",
+      "87 30\r\n",
+      "88 9\r\n",
+      "89 10\r\n",
+      "90 18\r\n",
+      "91 1\r\n",
+      "92 2\r\n",
+      "93 5\r\n",
+      "94 21\r\n",
+      "95 22\r\n",
+      "96 10\r\n",
+      "97 18\r\n",
+      "98 1\r\n",
+      "99 2\r\n",
+      "100 26\r\n",
+      "101 10\r\n",
+      "102 18\r\n",
+      "103 1\r\n",
+      "104 2\r\n",
+      "105 26\r\n",
+      "106 10\r\n",
+      "107 18\r\n",
+      "108 1\r\n",
+      "109 2\r\n",
+      "110 13\r\n",
+      "111 13\r\n",
+      "112 14\r\n",
+      "113 15\r\n",
+      "114 9\r\n",
+      "115 10\r\n",
+      "116 18\r\n",
+      "117 1\r\n",
+      "118 2\r\n",
+      "119 13\r\n",
+      "120 13\r\n",
+      "121 14\r\n",
+      "122 9\r\n",
+      "123 10\r\n",
+      "124 18\r\n",
+      "125 1\r\n",
+      "126 2\r\n",
+      "127 5\r\n",
+      "128 5\r\n",
+      "129 7\r\n",
+      "130 9\r\n",
+      "131 10\r\n",
+      "132 18\r\n",
+      "133 1\r\n",
+      "134 2\r\n",
+      "135 10\r\n",
+      "136 26\r\n",
+      "137 27\r\n",
+      "138 27\r\n",
+      "139 29\r\n",
+      "140 18\r\n",
+      "141 1\r\n",
+      "142 2\r\n",
+      "143 32\r\n",
+      "144 32\r\n",
+      "145 32\r\n",
+      "146 34\r\n",
+      "147 36\r\n",
+      "148 36\r\n",
+      "149 37\r\n",
+      "150 10\r\n",
+      "151 18\r\n",
+      "152 1\r\n",
+      "153 2\r\n",
+      "154 10\r\n",
+      "155 18\r\n",
+      "156 1\r\n",
+      "157 2\r\n",
+      "158 5\r\n",
+      "159 5\r\n",
+      "160 22\r\n",
+      "161 10\r\n",
+      "162 18\r\n",
+      "163 1\r\n",
+      "164 2\r\n",
+      "165 13\r\n",
+      "166 13\r\n",
+      "167 14\r\n",
+      "168 9\r\n",
+      "169 10\r\n",
+      "170 18\r\n",
+      "171 1\r\n",
+      "172 2\r\n",
+      "173 10\r\n",
+      "174 26\r\n",
+      "175 27\r\n",
+      "176 27\r\n",
+      "177 29\r\n",
+      "178 18\r\n",
+      "179 1\r\n",
+      "180 2\r\n",
+      "181 39\r\n",
+      "182 9\r\n",
+      "183 10\r\n",
+      "184 18\r\n",
+      "185 1\r\n",
+      "186 2\r\n",
+      "187 26\r\n",
+      "188 10\r\n",
+      "189 18\r\n",
+      "190 1\r\n",
+      "191 2\r\n",
+      "192 41\r\n",
+      "193 36\r\n",
+      "194 36\r\n",
+      "195 36\r\n",
+      "196 37\r\n",
+      "197 10\r\n",
+      "198 18\r\n",
+      "199 1\r\n",
+      "200 2\r\n",
+      "201 13\r\n",
+      "202 13\r\n",
+      "203 14\r\n",
+      "204 15\r\n",
+      "205 9\r\n",
+      "206 10\r\n",
+      "207 18\r\n",
+      "208 1\r\n",
+      "209 2\r\n",
+      "210 1\r\n",
+      "211 2\r\n",
+      "212 30\r\n",
+      "213 9\r\n",
+      "214 10\r\n",
+      "215 18\r\n",
+      "216 1\r\n",
+      "217 2\r\n",
+      "218 44\r\n",
+      "219 46\r\n",
+      "220 47\r\n",
+      "221 48\r\n",
+      "222 49\r\n",
+      "223 50\r\n",
+      "224 26\r\n",
+      "225 10\r\n",
+      "226 18\r\n",
+      "227 1\r\n",
+      "228 2\r\n",
+      "229 5\r\n",
+      "230 5\r\n",
+      "231 7\r\n",
+      "232 9\r\n",
+      "233 10\r\n",
+      "234 18\r\n",
+      "235 1\r\n",
+      "236 2\r\n",
+      "237 39\r\n",
+      "238 9\r\n",
+      "239 10\r\n",
+      "240 18\r\n",
+      "241 1\r\n",
+      "242 2\r\n",
+      "243 13\r\n",
+      "244 13\r\n",
+      "245 14\r\n",
+      "246 9\r\n",
+      "247 10\r\n",
+      "248 18\r\n",
+      "249 1\r\n",
+      "250 2\r\n",
+      "251 13\r\n",
+      "252 13\r\n",
+      "253 14\r\n",
+      "254 15\r\n",
+      "255 9\r\n",
+      "256 10\r\n",
+      "257 18\r\n",
+      "258 1\r\n",
+      "259 2\r\n",
+      "260 13\r\n",
+      "261 13\r\n",
+      "262 14\r\n",
+      "263 9\r\n",
+      "264 10\r\n",
+      "265 18\r\n",
+      "266 1\r\n",
+      "267 2\r\n",
+      "268 24\r\n",
+      "269 24\r\n",
+      "270 24\r\n",
+      "271 24\r\n",
+      "272 24\r\n",
+      "273 24\r\n",
+      "274 25\r\n",
+      "275 26\r\n",
+      "276 10\r\n",
+      "277 18\r\n",
+      "278 1\r\n",
+      "279 2\r\n",
+      "280 41\r\n",
+      "281 36\r\n",
+      "282 36\r\n",
+      "283 36\r\n",
+      "284 37\r\n",
+      "285 10\r\n",
+      "286 18\r\n",
+      "287 1\r\n",
+      "288 2\r\n",
+      "289 26\r\n",
+      "290 10\r\n",
+      "291 18\r\n",
+      "292 1\r\n",
+      "293 2\r\n",
+      "294 5\r\n",
+      "295 5\r\n",
+      "296 22\r\n",
+      "297 10\r\n",
+      "298 18\r\n",
+      "299 1\r\n",
+      "300 2\r\n",
+      "301 24\r\n",
+      "302 24\r\n",
+      "303 24\r\n",
+      "304 24\r\n",
+      "305 24\r\n",
+      "306 24\r\n",
+      "307 25\r\n",
+      "308 26\r\n",
+      "309 10\r\n",
+      "310 18\r\n",
+      "311 1\r\n",
+      "312 2\r\n",
+      "313 10\r\n",
+      "314 18\r\n",
+      "315 1\r\n",
+      "316 2\r\n",
+      "317 51\r\n",
+      "318 52\r\n",
+      "319 15\r\n",
+      "320 9\r\n",
+      "321 10\r\n",
+      "322 18\r\n",
+      "323 1\r\n",
+      "324 2\r\n",
+      "325 5\r\n",
+      "326 21\r\n",
+      "327 22\r\n",
+      "328 10\r\n",
+      "329 18\r\n",
+      "330 1\r\n",
+      "331 2\r\n",
+      "332 32\r\n",
+      "333 32\r\n",
+      "334 32\r\n",
+      "335 34\r\n",
+      "336 36\r\n",
+      "337 36\r\n",
+      "338 37\r\n",
+      "339 10\r\n",
+      "340 18\r\n",
+      "341 1\r\n",
+      "342 2\r\n",
+      "343 39\r\n",
+      "344 9\r\n",
+      "345 10\r\n",
+      "346 18\r\n",
+      "347 1\r\n",
+      "348 2\r\n",
+      "349 26\r\n",
+      "350 10\r\n",
+      "351 18\r\n",
+      "352 1\r\n",
+      "353 2\r\n",
+      "354 24\r\n",
+      "355 24\r\n",
+      "356 24\r\n",
+      "357 24\r\n",
+      "358 24\r\n",
+      "359 24\r\n",
+      "360 25\r\n",
+      "361 26\r\n",
+      "362 10\r\n",
+      "363 18\r\n",
+      "364 1\r\n",
+      "365 2\r\n",
+      "366 26\r\n",
+      "367 10\r\n",
+      "368 18\r\n",
+      "369 1\r\n",
+      "370 2\r\n",
+      "371 1\r\n",
+      "372 2\r\n",
+      "373 30\r\n",
+      "374 9\r\n",
+      "375 10\r\n",
+      "376 18\r\n",
+      "377 1\r\n",
+      "378 2\r\n",
+      "379 5\r\n",
+      "380 5\r\n",
+      "381 7\r\n",
+      "382 9\r\n",
+      "383 10\r\n",
+      "384 18\r\n",
+      "385 1\r\n",
+      "386 2\r\n",
+      "387 10\r\n",
+      "388 26\r\n",
+      "389 27\r\n",
+      "390 27\r\n",
+      "391 29\r\n",
+      "392 18\r\n",
+      "393 1\r\n",
+      "394 2\r\n",
+      "395 5\r\n",
+      "396 5\r\n",
+      "397 7\r\n",
+      "398 9\r\n",
+      "399 10\r\n",
+      "400 18\r\n",
+      "401 1\r\n",
+      "402 2\r\n",
+      "403 53\r\n",
+      "404 24\r\n",
+      "405 24\r\n",
+      "406 24\r\n",
+      "407 54\r\n",
+      "408 55\r\n",
+      "409 56\r\n",
+      "410 44\r\n",
+      "411 57\r\n",
+      "412 58\r\n",
+      "413 59\r\n",
+      "414 26\r\n",
+      "415 10\r\n",
+      "416 18\r\n",
+      "417 1\r\n",
+      "418 2\r\n",
+      "419 41\r\n",
+      "420 36\r\n",
+      "421 36\r\n",
+      "422 36\r\n",
+      "423 37\r\n",
+      "424 10\r\n",
+      "425 18\r\n",
+      "426 1\r\n",
+      "427 2\r\n",
+      "428 1\r\n",
+      "429 2\r\n",
+      "430 30\r\n",
+      "431 15\r\n",
+      "432 9\r\n",
+      "433 10\r\n",
+      "434 18\r\n",
+      "435 1\r\n",
+      "436 2\r\n",
+      "437 1\r\n",
+      "438 2\r\n",
+      "439 30\r\n",
+      "440 15\r\n",
+      "441 9\r\n",
+      "442 10\r\n",
+      "443 18\r\n",
+      "444 1\r\n",
+      "445 2\r\n",
+      "446 1\r\n",
+      "447 2\r\n",
+      "448 30\r\n",
+      "449 9\r\n",
+      "450 10\r\n",
+      "451 18\r\n",
+      "452 1\r\n",
+      "453 2\r\n",
+      "454 5\r\n",
+      "455 5\r\n",
+      "456 7\r\n",
+      "457 9\r\n",
+      "458 10\r\n",
+      "459 18\r\n",
+      "460 1\r\n",
+      "461 2\r\n",
+      "462 41\r\n",
+      "463 36\r\n",
+      "464 36\r\n",
+      "465 36\r\n",
+      "466 37\r\n",
+      "467 10\r\n",
+      "468 18\r\n",
+      "469 1\r\n",
+      "470 2\r\n",
+      "471 41\r\n",
+      "472 36\r\n",
+      "473 36\r\n",
+      "474 36\r\n",
+      "475 37\r\n",
+      "476 10\r\n",
+      "477 18\r\n",
+      "478 1\r\n",
+      "479 2\r\n",
+      "480 13\r\n",
+      "481 13\r\n",
+      "482 14\r\n",
+      "483 15\r\n",
+      "484 9\r\n",
+      "485 10\r\n",
+      "486 18\r\n",
+      "487 1\r\n",
+      "488 2\r\n",
+      "489 41\r\n",
+      "490 36\r\n",
+      "491 36\r\n",
+      "492 36\r\n",
+      "493 37\r\n",
+      "494 10\r\n",
+      "495 18\r\n",
+      "496 1\r\n",
+      "497 2\r\n",
+      "498 10\r\n",
+      "499 18\r\n",
+      "500 1\r\n",
+      "501 2\r\n",
+      "502 5\r\n",
+      "503 5\r\n",
+      "504 7\r\n",
+      "505 9\r\n",
+      "506 10\r\n",
+      "507 18\r\n",
+      "508 60\r\n",
+      "509 60\r\n",
+      "510 24\r\n",
+      "511 24\r\n",
+      "512 24\r\n",
+      "513 24\r\n",
+      "514 24\r\n",
+      "515 24\r\n",
+      "516 25\r\n",
+      "517 26\r\n",
+      "518 10\r\n",
+      "519 18\r\n",
+      "520 3\r\n",
+      "521 3\r\n",
+      "522 3\r\n",
+      "523 3\r\n",
+      "524 3\r\n",
+      "525 3\r\n",
+      "526 4\r\n",
+      "527 6\r\n",
+      "528 6\r\n",
+      "529 8\r\n",
+      "530 11\r\n",
+      "531 11\r\n",
+      "532 11\r\n",
+      "533 6\r\n",
+      "534 6\r\n",
+      "535 6\r\n",
+      "536 6\r\n",
+      "537 16\r\n",
+      "538 17\r\n",
+      "539 19\r\n",
+      "540 3\r\n",
+      "541 3\r\n",
+      "542 3\r\n",
+      "543 20\r\n",
+      "544 16\r\n",
+      "545 17\r\n",
+      "546 23\r\n",
+      "547 23\r\n",
+      "548 23\r\n",
+      "549 23\r\n",
+      "550 23\r\n",
+      "551 3\r\n",
+      "552 3\r\n",
+      "553 16\r\n",
+      "554 17\r\n",
+      "555 16\r\n",
+      "556 3\r\n",
+      "557 3\r\n",
+      "558 3\r\n",
+      "559 3\r\n",
+      "560 28\r\n",
+      "561 28\r\n",
+      "562 3\r\n",
+      "563 3\r\n",
+      "564 3\r\n",
+      "565 3\r\n",
+      "566 3\r\n",
+      "567 3\r\n",
+      "568 4\r\n",
+      "569 6\r\n",
+      "570 6\r\n",
+      "571 16\r\n",
+      "572 17\r\n",
+      "573 6\r\n",
+      "574 6\r\n",
+      "575 16\r\n",
+      "576 17\r\n",
+      "577 3\r\n",
+      "578 3\r\n",
+      "579 3\r\n",
+      "580 3\r\n",
+      "581 3\r\n",
+      "582 3\r\n",
+      "583 4\r\n",
+      "584 16\r\n",
+      "585 17\r\n",
+      "586 3\r\n",
+      "587 3\r\n",
+      "588 3\r\n",
+      "589 3\r\n",
+      "590 3\r\n",
+      "591 3\r\n",
+      "592 4\r\n",
+      "593 6\r\n",
+      "594 6\r\n",
+      "595 16\r\n",
+      "596 17\r\n",
+      "597 3\r\n",
+      "598 3\r\n",
+      "599 3\r\n",
+      "600 3\r\n",
+      "601 3\r\n",
+      "602 3\r\n",
+      "603 4\r\n",
+      "604 16\r\n",
+      "605 17\r\n",
+      "606 17\r\n",
+      "607 17\r\n",
+      "608 6\r\n",
+      "609 6\r\n",
+      "610 16\r\n",
+      "611 17\r\n",
+      "612 19\r\n",
+      "613 3\r\n",
+      "614 3\r\n",
+      "615 3\r\n",
+      "616 20\r\n",
+      "617 16\r\n",
+      "618 17\r\n",
+      "619 3\r\n",
+      "620 3\r\n",
+      "621 3\r\n",
+      "622 16\r\n",
+      "623 17\r\n",
+      "624 3\r\n",
+      "625 3\r\n",
+      "626 3\r\n",
+      "627 16\r\n",
+      "628 17\r\n",
+      "629 6\r\n",
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+      "1281 62\r\n",
+      "1282 62\r\n",
+      "1283 61\r\n",
+      "1284 62\r\n",
+      "1285 62\r\n",
+      "1286 61\r\n",
+      "1287 62\r\n",
+      "1288 62\r\n",
+      "1289 61\r\n",
+      "1290 62\r\n",
+      "1291 62\r\n",
+      "1292 61\r\n",
+      "1293 62\r\n",
+      "1294 62\r\n",
+      "1295 61\r\n",
+      "1296 62\r\n",
+      "1297 62\r\n",
+      "1298 61\r\n",
+      "1299 62\r\n",
+      "1300 62\r\n",
+      "\r\n",
+      "\n"
+     ]
+    }
+   ],
+   "source": [
+    "datalines2 = \"Bonds\\r\\n\\r\\n\"\n",
+    "for index,bond in enumerate(mdmol.bonds):\n",
+    "    datalines2 += \"{0} {1}\\r\\n\".format(index+1, parmedmol.bonds[index].type.idx+1)\n",
+    "\n",
+    "datalines2 += \"\\r\\n\"\n",
+    "print datalines2"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "0.101\n",
+      "0.2148\n",
+      "0.2148\n",
+      "0.2148\n",
+      "0.0104\n",
+      "0.1053\n",
+      "-0.0244\n",
+      "0.0256\n",
+      "0.0256\n",
+      "0.3421\n",
+      "-0.038\n",
+      "-0.4106\n",
+      "0.098\n",
+      "0.098\n",
+      "0.098\n",
+      "-0.4104\n",
+      "0.098\n",
+      "0.098\n",
+      "0.098\n",
+      "0.612300000549\n",
+      "-0.571300000549\n",
+      "-0.5163\n",
+      "0.2936\n",
+      "0.0397\n",
+      "0.1105\n",
+      "0.056\n",
+      "-0.0173\n",
+      "-0.0173\n",
+      "0.0136\n",
+      "-0.0425\n",
+      "-0.0425\n",
+      "0.805399998902\n",
+      "-0.818799997805\n",
+      "-0.818799997805\n",
+      "0.5366\n",
+      "-0.581900001646\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0389\n",
+      "0.1007\n",
+      "0.3654\n",
+      "0.0043\n",
+      "-0.2438\n",
+      "0.0642\n",
+      "0.0642\n",
+      "0.0642\n",
+      "-0.676099998354\n",
+      "0.4102\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
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+      "-0.0024\n",
+      "0.0978\n",
+      "-0.0343\n",
+      "0.0295\n",
+      "0.0295\n",
+      "0.0118\n",
+      "-0.1256\n",
+      "0.133\n",
+      "-0.1704\n",
+      "0.143\n",
+      "-0.1072\n",
+      "0.1297\n",
+      "-0.1704\n",
+      "0.143\n",
+      "-0.1256\n",
+      "0.133\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.2548\n",
+      "0.0192\n",
+      "0.0391\n",
+      "0.0391\n",
+      "0.0189\n",
+      "0.0213\n",
+      "0.0213\n",
+      "-0.007\n",
+      "0.0253\n",
+      "0.0253\n",
+      "-0.0266\n",
+      "0.0641\n",
+      "0.589600001098\n",
+      "-0.574799997805\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0518\n",
+      "0.0922\n",
+      "-0.1102\n",
+      "0.0457\n",
+      "0.0457\n",
+      "0.3531\n",
+      "-0.0361\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.5163\n",
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+      "-0.0303\n",
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+      "-0.801399998902\n",
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+      "0.0791\n",
+      "0.0791\n",
+      "-0.3192\n",
+      "0.0791\n",
+      "0.0791\n",
+      "0.0791\n",
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+      "-0.0361\n",
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+      "0.1\n",
+      "0.1\n",
+      "-0.4121\n",
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+      "0.1\n",
+      "0.1\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
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+      "0.0791\n",
+      "-0.3192\n",
+      "0.0791\n",
+      "0.0791\n",
+      "0.0791\n",
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+      "-0.2041\n",
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+      "0.0797\n",
+      "0.713\n",
+      "-0.593099998354\n",
+      "-0.919099998354\n",
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+      "0.4196\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
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+      "-0.0389\n",
+      "0.1007\n",
+      "0.3654\n",
+      "0.0043\n",
+      "-0.2438\n",
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+      "0.0642\n",
+      "0.0642\n",
+      "-0.676099998354\n",
+      "0.4102\n",
+      "0.597300000549\n",
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+      "-0.4157\n",
+      "0.2719\n",
+      "0.0337\n",
+      "0.0823\n",
+      "-0.1825\n",
+      "0.0603\n",
+      "0.0603\n",
+      "0.0603\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.4157\n",
+      "0.2719\n",
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+      "-0.1825\n",
+      "0.0603\n",
+      "0.0603\n",
+      "0.0603\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.5163\n",
+      "0.2936\n",
+      "0.0397\n",
+      "0.1105\n",
+      "0.056\n",
+      "-0.0173\n",
+      "-0.0173\n",
+      "0.0136\n",
+      "-0.0425\n",
+      "-0.0425\n",
+      "0.805399998902\n",
+      "-0.818799997805\n",
+      "-0.818799997805\n",
+      "0.5366\n",
+      "-0.581900001646\n",
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+      "0.0381\n",
+      "0.088\n",
+      "-0.0303\n",
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+      "-0.0122\n",
+      "0.799399998902\n",
+      "-0.801399998902\n",
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+      "-0.1102\n",
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+      "0.3531\n",
+      "-0.0361\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "-0.4121\n",
+      "0.1\n",
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+      "-0.2548\n",
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+      "0.0797\n",
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+      "0.0457\n",
+      "0.3531\n",
+      "-0.0361\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.3479\n",
+      "0.2747\n",
+      "-0.24\n",
+      "0.1426\n",
+      "-0.0094\n",
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+      "0.0362\n",
+      "0.0187\n",
+      "0.0103\n",
+      "0.0103\n",
+      "-0.0479\n",
+      "0.0621\n",
+      "0.0621\n",
+      "-0.0143\n",
+      "0.1135\n",
+      "0.1135\n",
+      "-0.3854\n",
+      "0.34\n",
+      "0.34\n",
+      "0.34\n",
+      "0.734099998354\n",
+      "-0.589399998902\n",
+      "-0.3479\n",
+      "0.2747\n",
+      "-0.24\n",
+      "0.1426\n",
+      "-0.0094\n",
+      "0.0362\n",
+      "0.0362\n",
+      "0.0187\n",
+      "0.0103\n",
+      "0.0103\n",
+      "-0.0479\n",
+      "0.0621\n",
+      "0.0621\n",
+      "-0.0143\n",
+      "0.1135\n",
+      "0.1135\n",
+      "-0.3854\n",
+      "0.34\n",
+      "0.34\n",
+      "0.34\n",
+      "0.734099998354\n",
+      "-0.589399998902\n",
+      "-0.5163\n",
+      "0.2936\n",
+      "0.0397\n",
+      "0.1105\n",
+      "0.056\n",
+      "-0.0173\n",
+      "-0.0173\n",
+      "0.0136\n",
+      "-0.0425\n",
+      "-0.0425\n",
+      "0.805399998902\n",
+      "-0.818799997805\n",
+      "-0.818799997805\n",
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+      "-0.3479\n",
+      "0.2747\n",
+      "-0.24\n",
+      "0.1426\n",
+      "-0.0094\n",
+      "0.0362\n",
+      "0.0362\n",
+      "0.0187\n",
+      "0.0103\n",
+      "0.0103\n",
+      "-0.0479\n",
+      "0.0621\n",
+      "0.0621\n",
+      "-0.0143\n",
+      "0.1135\n",
+      "0.1135\n",
+      "-0.3854\n",
+      "0.34\n",
+      "0.34\n",
+      "0.34\n",
+      "0.734099998354\n",
+      "-0.589399998902\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0252\n",
+      "0.0698\n",
+      "0.0698\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.4157\n",
+      "0.2719\n",
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+      "0.0922\n",
+      "-0.1102\n",
+      "0.0457\n",
+      "0.0457\n",
+      "0.3531\n",
+      "-0.0361\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.3821\n",
+      "0.2681\n",
+      "-0.1825\n",
+      "0.1098\n",
+      "-0.0959\n",
+      "0.0443\n",
+      "0.0443\n",
+      "0.0552\n",
+      "-0.13\n",
+      "0.1408\n",
+      "-0.1847\n",
+      "0.1461\n",
+      "-0.0944\n",
+      "0.128\n",
+      "-0.1847\n",
+      "0.1461\n",
+      "-0.13\n",
+      "0.1408\n",
+      "0.766\n",
+      "-0.802600001098\n",
+      "-0.802600001098\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n"
+     ]
+    }
+   ],
+   "source": [
+    "for atom in parmedmol.atoms:\n",
+    "    print atom.charge"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 31,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "0.101\n",
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+      "-0.1825\n",
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+      "0.0603\n",
+      "0.597300000549\n",
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+      "-0.593099998354\n",
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+      "0.4196\n",
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+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0518\n",
+      "0.0922\n",
+      "-0.1102\n",
+      "0.0457\n",
+      "0.0457\n",
+      "0.3531\n",
+      "-0.0361\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.2548\n",
+      "0.0192\n",
+      "0.0391\n",
+      "0.0391\n",
+      "0.0189\n",
+      "0.0213\n",
+      "0.0213\n",
+      "-0.007\n",
+      "0.0253\n",
+      "0.0253\n",
+      "-0.0266\n",
+      "0.0641\n",
+      "0.589600001098\n",
+      "-0.574799997805\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0518\n",
+      "0.0922\n",
+      "-0.1102\n",
+      "0.0457\n",
+      "0.0457\n",
+      "0.3531\n",
+      "-0.0361\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0275\n",
+      "0.1123\n",
+      "-0.005\n",
+      "0.0339\n",
+      "0.0339\n",
+      "-0.1415\n",
+      "-0.1638\n",
+      "0.2062\n",
+      "-0.3418\n",
+      "0.3412\n",
+      "0.138\n",
+      "-0.2601\n",
+      "0.1572\n",
+      "-0.1134\n",
+      "0.1417\n",
+      "-0.1972\n",
+      "0.1447\n",
+      "-0.2387\n",
+      "0.17\n",
+      "0.1243\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.3479\n",
+      "0.2747\n",
+      "-0.24\n",
+      "0.1426\n",
+      "-0.0094\n",
+      "0.0362\n",
+      "0.0362\n",
+      "0.0187\n",
+      "0.0103\n",
+      "0.0103\n",
+      "-0.0479\n",
+      "0.0621\n",
+      "0.0621\n",
+      "-0.0143\n",
+      "0.1135\n",
+      "0.1135\n",
+      "-0.3854\n",
+      "0.34\n",
+      "0.34\n",
+      "0.34\n",
+      "0.734099998354\n",
+      "-0.589399998902\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0031\n",
+      "0.085\n",
+      "-0.0036\n",
+      "0.0171\n",
+      "0.0171\n",
+      "-0.0645\n",
+      "0.0352\n",
+      "0.0352\n",
+      "0.695099998354\n",
+      "-0.608600001098\n",
+      "-0.940699999451\n",
+      "0.4251\n",
+      "0.4251\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0031\n",
+      "0.085\n",
+      "-0.0036\n",
+      "0.0171\n",
+      "0.0171\n",
+      "-0.0645\n",
+      "0.0352\n",
+      "0.0352\n",
+      "0.695099998354\n",
+      "-0.608600001098\n",
+      "-0.940699999451\n",
+      "0.4251\n",
+      "0.4251\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "0.0143\n",
+      "0.1048\n",
+      "-0.2041\n",
+      "0.0797\n",
+      "0.0797\n",
+      "0.713\n",
+      "-0.593099998354\n",
+      "-0.919099998354\n",
+      "0.4196\n",
+      "0.4196\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0518\n",
+      "0.0922\n",
+      "-0.1102\n",
+      "0.0457\n",
+      "0.0457\n",
+      "0.3531\n",
+      "-0.0361\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.3479\n",
+      "0.2747\n",
+      "-0.24\n",
+      "0.1426\n",
+      "-0.0094\n",
+      "0.0362\n",
+      "0.0362\n",
+      "0.0187\n",
+      "0.0103\n",
+      "0.0103\n",
+      "-0.0479\n",
+      "0.0621\n",
+      "0.0621\n",
+      "-0.0143\n",
+      "0.1135\n",
+      "0.1135\n",
+      "-0.3854\n",
+      "0.34\n",
+      "0.34\n",
+      "0.34\n",
+      "0.734099998354\n",
+      "-0.589399998902\n",
+      "-0.3479\n",
+      "0.2747\n",
+      "-0.24\n",
+      "0.1426\n",
+      "-0.0094\n",
+      "0.0362\n",
+      "0.0362\n",
+      "0.0187\n",
+      "0.0103\n",
+      "0.0103\n",
+      "-0.0479\n",
+      "0.0621\n",
+      "0.0621\n",
+      "-0.0143\n",
+      "0.1135\n",
+      "0.1135\n",
+      "-0.3854\n",
+      "0.34\n",
+      "0.34\n",
+      "0.34\n",
+      "0.734099998354\n",
+      "-0.589399998902\n",
+      "-0.5163\n",
+      "0.2936\n",
+      "0.0397\n",
+      "0.1105\n",
+      "0.056\n",
+      "-0.0173\n",
+      "-0.0173\n",
+      "0.0136\n",
+      "-0.0425\n",
+      "-0.0425\n",
+      "0.805399998902\n",
+      "-0.818799997805\n",
+      "-0.818799997805\n",
+      "0.5366\n",
+      "-0.581900001646\n",
+      "-0.3479\n",
+      "0.2747\n",
+      "-0.24\n",
+      "0.1426\n",
+      "-0.0094\n",
+      "0.0362\n",
+      "0.0362\n",
+      "0.0187\n",
+      "0.0103\n",
+      "0.0103\n",
+      "-0.0479\n",
+      "0.0621\n",
+      "0.0621\n",
+      "-0.0143\n",
+      "0.1135\n",
+      "0.1135\n",
+      "-0.3854\n",
+      "0.34\n",
+      "0.34\n",
+      "0.34\n",
+      "0.734099998354\n",
+      "-0.589399998902\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0252\n",
+      "0.0698\n",
+      "0.0698\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.4157\n",
+      "0.2719\n",
+      "-0.0518\n",
+      "0.0922\n",
+      "-0.1102\n",
+      "0.0457\n",
+      "0.0457\n",
+      "0.3531\n",
+      "-0.0361\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "-0.4121\n",
+      "0.1\n",
+      "0.1\n",
+      "0.1\n",
+      "0.597300000549\n",
+      "-0.567900001646\n",
+      "-0.3821\n",
+      "0.2681\n",
+      "-0.1825\n",
+      "0.1098\n",
+      "-0.0959\n",
+      "0.0443\n",
+      "0.0443\n",
+      "0.0552\n",
+      "-0.13\n",
+      "0.1408\n",
+      "-0.1847\n",
+      "0.1461\n",
+      "-0.0944\n",
+      "0.128\n",
+      "-0.1847\n",
+      "0.1461\n",
+      "-0.13\n",
+      "0.1408\n",
+      "0.766\n",
+      "-0.802600001098\n",
+      "-0.802600001098\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n",
+      "-0.834\n",
+      "0.417\n",
+      "0.417\n"
+     ]
+    }
+   ],
+   "source": [
+    "for atom in mdmol.atoms:\n",
+    "    print parmedmol.atoms[atom.index].charge"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 34,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "ename": "TypeError",
+     "evalue": "'instancemethod' object is not iterable",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mTypeError\u001b[0m                                 Traceback (most recent call last)",
+      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0;32mfor\u001b[0m \u001b[0mdi\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mmdmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mangle\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      2\u001b[0m     \u001b[0;32mprint\u001b[0m \u001b[0mdi\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;31mTypeError\u001b[0m: 'instancemethod' object is not iterable"
+     ]
+    }
+   ],
+   "source": [
+    "for di in mdmol.angle:\n",
+    "    print di"
+   ]
   },
   {
    "cell_type": "code",
diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 57e2bdd..7e8c4a2 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -37,7 +37,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 3,
    "metadata": {
     "collapsed": false
    },
@@ -57,7 +57,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 4,
    "metadata": {
     "collapsed": false
    },
@@ -69,21 +69,21 @@
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "b01f3fb76d0d417c9d966675853db11e"
+       "model_id": "6a35a592c8f34ad0a5591bfb26621b75"
       }
      },
      "metadata": {},
      "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Done parameterizing\n"
+     ]
     }
    ],
    "source": [
@@ -104,11 +104,19 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 5,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Done setting energy model\n"
+     ]
+    }
+   ],
    "source": [
     "mdmol.set_energy_model(LAMMPSPotential)\n",
     "print \"Done setting energy model\"\n"
@@ -116,11 +124,20 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 6,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LAMMPS output is captured by PyLammps wrapper\n",
+      "Done calculating\n"
+     ]
+    }
+   ],
    "source": [
     "hello = mdmol.calculate()\n",
     "print \"Done calculating\""
@@ -128,18 +145,35 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 7,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "data": {
+      "text/html": [
+       "-4179.44402414 kcalpermol"
+      ],
+      "text/latex": [
+       "$-4179.44402414 kcalpermol$"
+      ],
+      "text/plain": [
+       ""
+      ]
+     },
+     "execution_count": 7,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
    "source": [
     "hello['potential_energy']"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 8,
    "metadata": {
     "collapsed": false
    },
@@ -148,38 +182,105 @@
     "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
     "                   timestep=1.0*u.fs,\n",
     "                   temperature=300.0*u.kelvin,\n",
-    "                   frame_interval=5.0*u.fs)"
+    "                   frame_interval=10.0*u.fs)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "[ 11.254   7.626  12.101] ang\n"
+     ]
+    }
+   ],
    "source": [
     "print mdmol.atoms[1004].position"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "array([ 10.367,  29.903,  18.753])"
+      ]
+     },
+     "execution_count": 10,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
    "source": [
-    "mdmol.run(20*u.fs)"
+    "mdmol.positions[0].value_in(u.angstrom)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LAMMPS output is captured by PyLammps wrapper\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 0.0 fs to 100.0 fs\n"
+     ]
+    }
+   ],
+   "source": [
+    "traj = mdmol.run(100*u.fs)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 12,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "[ 14.00672    1.007947   1.007947 ...,  15.99943    1.007947   1.007947] amu\n"
+     ]
+    }
+   ],
+   "source": [
+    "print mdmol.masses"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 13,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "[ 11.2176    7.62717  12.192  ] ang\n",
+      "[-0.0018164  -0.00129114  0.0022006 ] ang / fs\n"
+     ]
+    }
+   ],
    "source": [
     "print mdmol.atoms[1004].position\n",
     "print mdmol.atoms[1004].velocity"
@@ -187,12 +288,24 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 14,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
-   "source": []
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "16d80aff2c1c41bc9909125a0f31388b"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "traj.draw()"
+   ]
   },
   {
    "cell_type": "code",
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
index 98bb1a815d74424b274aaef6aae846158a9b16d8..8953c35242f0ab83ba76d41d84581ab43d33caf0 100644
GIT binary patch
delta 905
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zHebCNE?X02k(!(;>9YI0q|e5^9;9)W^%5YM5JG_wAdmq=05Wvb%4UhW!^)YGawn=c
z%9OZIRZ;Ek-f39(yvqJR_*30o&pL^h1A@}g04SNRFNT4VJZa!v}4Q=vTi>C
z)Ar3ME{GCfya^blrfH#V(n88L&;>3c2?JYi#rxa9Fi`|LW|Z3cz-|K#Ic8K8#cY-g
zZQY_sW8&VUZ)2_%$$h{RFR}F#y@874x9`Fsoai@=Ny3hNMEGyVRYL4a`~eE)@gatv^9
z*S5S#S?s5{wE)ajLO%y|%e1=f{aIb%ckDNRByv2M(+QRu-Ois~(N=ENU8)63k}J1U
zvl~)D{4jw~`k)^_DgyVScHaH2t!+|Cqaw{z5#|?;LbnxMspMzwez37j{exoEJr1JN
t5xO1^_L9_$EIb%>do2r>L7}J9;Mp`NeV7L2FW(P-_~_uUd~Ut0&|j=E-8}#R

delta 1280
zcmb`HziSjh6vw&zQs)vZRD_7~z#tLK-2B*?-3=;4gQCVr1dS*XHg|iuh1(zA?5Ppq
z3JY7qVrl0eAf!kkwt|Hsh^Sy`XREFFCU+M^5^TKUc;9{VdGnq3X7}Zf@|&OKCr?MJ
zji43BYtOO~S6=mI>+AbU-au!im9{fzET>5g^3^N^2e<~#Kmq3k#2l1$io)IX)~<0n<1P$4H^q6MTD#W<~G-oJc>h;7Yl>pN_Y2Gkmrap${6F;
z0fS|9qpbyo7Jy?#4+4;!047htQAq1xq6Z=RtTx*QEf`D{uLcj5Sn*|$U#my=K|#c(gg4jp#hkrw1VMMm!{P$o92#teEs7{xiloH$BS>f
z(vIV3DztC~U?=QPu+4w%Qs39UvSLaLr6`w<6`Uy_Q;xI=hik;eW@bt_zE2&g6_B|!
z&A?8~cAQbJT;_Oy-Z*5fv}&N9w(L%(_^|t!!T^l{L*
zgj_ONPz`%TM<^-$ez6@ypXVAoNan+6rO_vtR#N{%^l@+~*W_#(#|ZQccbMYb^LlD~
zvBfhgCArehvv%I+eViV)uXp-w#TKrp=a9>3Evm2f30Co3pQ--#+lnooQKgF)<->zq
z%Hn<5>~|#ucSDdGgE+v~4ufKGl#eq 0:
-        #     pylmp.command(hbond_command)
-        #     self.hbond_exists = True
-        # else:
-        #     self.hbond_exists = False
-
-        # group water
-        # water_command = self.group_water(parmedmol)
-        # if len(water_command) > 0:
-        #     pylmp.command(water_command)
-        #     self.water_exists = True
-        # else:
-        #     self.water_exists = False
+        self.group_hydrogen(parmedmol)
 
         self.lammps_system = pylmp
         
         self._last_velocity = self.mol.velocities.copy() #Keep track of last velocity that was used to create the LAMMPS system 
 
     
-    def group_hbonds(self, parmedmol):
+    def group_hydrogen(self, parmedmol):
         """
         Get indices of non-bond atom types that contain hydrogen bonds
         
@@ -185,41 +170,11 @@ def group_hbonds(self, parmedmol):
             parmed: parmed struct to iterate through all nonbond types to find hbonds
 
         """
-        hbond_group = ""
-        
-        if len(parmedmol.LJ_types) <= 0:
-            return hbond_group
-
-        for nonbond_name, nonbond_idx in parmedmol.LJ_types.iteritems():
-            if(nonbond_name[0] == 'H'):
-                hbond_group = hbond_group + " " + str(nonbond_idx)
-        
-        return "group hbond type" + hbond_group
-
-
-    def group_water(self, parmedmol):
-        """
-        Get indices of residues that are type 'water'
-       
-        Arguments:
-            parmed: parmed struct to iterate through all residues to find water residues
-
-        """
-        min_index = sys.maxint;
-        max_index = 0;
-        for res in parmedmol.residues:
-            if res.name == 'WAT':
-                if res.idx < min_index:
-                    min_index = res.idx
-                elif res.idx > max_index:
-                    max_index = res.idx
-        
-        water_group = ""
-        if min_index != sys.maxint :
-            water_group = "group water molecule <> {0} {1}" .format(min_index+1, max_index+1)
-
-        return water_group
-
+        if len(parmedmol.LJ_types) > 0:    
+            for nonbond_name, nonbond_idx in parmedmol.LJ_types.iteritems():
+                if(nonbond_name == "H"):
+                    self.hydrogen_atom_types = nonbond_idx
+                    break
 
 
     # In order to simluate using LAMMPS, we need:
@@ -316,7 +271,7 @@ def create_lammps_data(self, tmpdir, parmedmol):
 
         datalines += "\r\n"
 
-        # Masses
+        # Masses - atom types
         datalines += "Masses\r\n\r\n"
         for i in range(1, max_idx+1):
             for atom in parmedmol.atoms:

From 0487c0464845778a5e6483415fbc38b7dec4670d Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Mon, 6 Feb 2017 12:29:09 -0800
Subject: [PATCH 20/45] Modified docker makefile for lammps

---
 DockerMakefiles/LAMMPS.yml | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/DockerMakefiles/LAMMPS.yml b/DockerMakefiles/LAMMPS.yml
index 2668f4d..7f4f6de 100644
--- a/DockerMakefiles/LAMMPS.yml
+++ b/DockerMakefiles/LAMMPS.yml
@@ -36,6 +36,8 @@ lammps_build:
     RUN cd /opt/lammps/src && \
         make mpi mode=shlib -j4 MPI_INC="-DMPICH_SKIP_MPICXX -I/usr/include/mpich" MPI_LIB="-Wl,-rpath,/usr/lib/mpich/lib -L/usr/lib/mpich/lib -lmpl -lmpich"
 
+    RUN cd /opt/lammps/python && \
+        python install.py
 
 lammps:
   description: Deployable LAMMPS image

From a5082a04b0802d32837e9389f565c1c4dd5786f9 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Mon, 6 Feb 2017 12:29:50 -0800
Subject: [PATCH 21/45] Modified example

---
 moldesign-examples/Untitled.ipynb  | 1366 ++--------------------------
 moldesign-examples/Untitled1.ipynb |  151 +--
 moldesign-examples/log.cite        |   16 +
 moldesign-examples/log.lammps      |  Bin 195131 -> 201360 bytes
 4 files changed, 177 insertions(+), 1356 deletions(-)
 create mode 100644 moldesign-examples/log.cite

diff --git a/moldesign-examples/Untitled.ipynb b/moldesign-examples/Untitled.ipynb
index 823eaca..38ab2a8 100644
--- a/moldesign-examples/Untitled.ipynb
+++ b/moldesign-examples/Untitled.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 1,
    "metadata": {
     "collapsed": false
    },
@@ -25,7 +25,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 2,
    "metadata": {
     "collapsed": false
    },
@@ -36,7 +36,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 3,
    "metadata": {
     "collapsed": false
    },
@@ -47,7 +47,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 4,
    "metadata": {
     "collapsed": false
    },
@@ -79,7 +79,7 @@
        "<1yu8 (Molecule), 600 atoms>"
       ]
      },
-     "execution_count": 5,
+     "execution_count": 4,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -91,7 +91,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 5,
    "metadata": {
     "collapsed": false
    },
@@ -103,7 +103,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 6,
    "metadata": {
     "collapsed": false
    },
@@ -114,7 +114,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 7,
    "metadata": {
     "collapsed": false
    },
@@ -129,7 +129,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "766487bd41444a3f99755c6fe9074c91"
+       "model_id": "40c8a90dda374f4ab831adc575b2b34c"
       }
      },
      "metadata": {},
@@ -142,7 +142,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 8,
    "metadata": {
     "collapsed": false
    },
@@ -154,7 +154,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
@@ -165,7 +165,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
@@ -174,1301 +174,61 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "14.007\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "15.999\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "15.999\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
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-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "15.999\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "14.007\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "14.007\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "1.008\n",
-      "12.011\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "1.008\n",
-      "12.011\n",
-      "15.999\n",
-      "15.999\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n",
-      "15.999\n",
-      "1.008\n",
-      "1.008\n"
+      "1.82400000014\n",
+      "\r\n",
+      "\n",
+      "0.599999999973\n",
+      "\r\n",
+      "\n",
+      "1.90800000002\n",
+      "\r\n",
+      "\n",
+      "1.09999999949\n",
+      "\r\n",
+      "\n",
+      "1.48699999973\n",
+      "\r\n",
+      "\n",
+      "1.90799999973\n",
+      "\r\n",
+      "\n",
+      "1.66120000028\n",
+      "\r\n",
+      "\n",
+      "1.38699999917\n",
+      "\r\n",
+      "\n",
+      "1.72099999979\n",
+      "\r\n",
+      "\n",
+      "0\n",
+      "\r\n",
+      "\n",
+      "1.45899999955\n",
+      "\r\n",
+      "\n",
+      "1.35899999975\n",
+      "\r\n",
+      "\n",
+      "1.40899999992\n",
+      "\r\n",
+      "\n",
+      "2.0\n",
+      "\r\n",
+      "\n",
+      "1.76830000031\n",
+      "\r\n",
+      "\n",
+      "0\n",
+      "\r\n",
+      "\n"
      ]
     }
    ],
    "source": [
-    "for b in mdmol.atoms:\n",
-    "    print round(b.mass.value_in(u.amu),3)"
+    "for rad in parmedmol.LJ_radius:\n",
+    "    print rad\n",
+    "    print \"\\r\\n\""
    ]
   },
   {
diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 7e8c4a2..dbf5601 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -69,10 +69,17 @@
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "6a35a592c8f34ad0a5591bfb26621b75"
+       "model_id": "d31379c6a78c43cd950b2a916a30a117"
       }
      },
      "metadata": {},
@@ -108,18 +115,9 @@
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Done setting energy model\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
-    "mdmol.set_energy_model(LAMMPSPotential)\n",
-    "print \"Done setting energy model\"\n"
+    "mdmol.set_energy_model(LAMMPSPotential)\n"
    ]
   },
   {
@@ -134,13 +132,28 @@
      "output_type": "stream",
      "text": [
       "LAMMPS output is captured by PyLammps wrapper\n",
-      "Done calculating\n"
+      "LAMMPS Description\n",
+      "\n",
+      "1289 atoms\n",
+      "1300 bonds\n",
+      "1862 angles\n",
+      "4484 dihedrals\n",
+      "0 impropers\n",
+      "\n",
+      "16 atom types\n",
+      "62 bond types\n",
+      "140 angle types\n",
+      "163 dihedral types\n",
+      "\n",
+      "-50 100 xlo xhi\n",
+      "-50 100 ylo yhi\n",
+      "-50 100 zlo zhi\n",
+      "\n"
      ]
     }
    ],
    "source": [
-    "hello = mdmol.calculate()\n",
-    "print \"Done calculating\""
+    "hello = mdmol.calculate()\n"
    ]
   },
   {
@@ -153,13 +166,13 @@
     {
      "data": {
       "text/html": [
-       "-4179.44402414 kcalpermol"
+       "-4029.93149462 kcalpermol"
       ],
       "text/latex": [
-       "$-4179.44402414 kcalpermol$"
+       "$-4029.93149462 kcalpermol$"
       ],
       "text/plain": [
-       ""
+       ""
       ]
      },
      "execution_count": 7,
@@ -181,8 +194,8 @@
    "source": [
     "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
     "                   timestep=1.0*u.fs,\n",
-    "                   temperature=300.0*u.kelvin,\n",
-    "                   frame_interval=10.0*u.fs)"
+    "                   temperature=295.0*u.kelvin,\n",
+    "                   frame_interval=5.0*u.fs)"
    ]
   },
   {
@@ -238,12 +251,29 @@
      "output_type": "stream",
      "text": [
       "LAMMPS output is captured by PyLammps wrapper\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 0.0 fs to 100.0 fs\n"
+      "LAMMPS Description\n",
+      "\n",
+      "1289 atoms\n",
+      "1300 bonds\n",
+      "1862 angles\n",
+      "4484 dihedrals\n",
+      "0 impropers\n",
+      "\n",
+      "16 atom types\n",
+      "62 bond types\n",
+      "140 angle types\n",
+      "163 dihedral types\n",
+      "\n",
+      "-50 100 xlo xhi\n",
+      "-50 100 ylo yhi\n",
+      "-50 100 zlo zhi\n",
+      "\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 0.0 fs to 50.0 fs\n"
      ]
     }
    ],
    "source": [
-    "traj = mdmol.run(100*u.fs)"
+    "traj = mdmol.run(50.0*u.fs)"
    ]
   },
   {
@@ -257,12 +287,14 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "[ 14.00672    1.007947   1.007947 ...,  15.99943    1.007947   1.007947] amu\n"
+      "[ 11.2517    7.63655  12.1003 ] ang\n",
+      "[ 0.00081034 -0.00018579 -0.00149236] ang / fs\n"
      ]
     }
    ],
    "source": [
-    "print mdmol.masses"
+    "print mdmol.atoms[1004].position\n",
+    "print mdmol.atoms[1004].velocity"
    ]
   },
   {
@@ -273,30 +305,16 @@
    },
    "outputs": [
     {
-     "name": "stdout",
+     "name": "stderr",
      "output_type": "stream",
      "text": [
-      "[ 11.2176    7.62717  12.192  ] ang\n",
-      "[-0.0018164  -0.00129114  0.0022006 ] ang / fs\n"
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
      ]
-    }
-   ],
-   "source": [
-    "print mdmol.atoms[1004].position\n",
-    "print mdmol.atoms[1004].velocity"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 14,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "16d80aff2c1c41bc9909125a0f31388b"
+       "model_id": "3c2292bb4fb140328fd9ab6c47cfc37b"
       }
      },
      "metadata": {},
@@ -309,30 +327,57 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 14,
    "metadata": {
-    "collapsed": true
+    "collapsed": false
    },
    "outputs": [],
-   "source": []
+   "source": [
+    "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
+    "                   timestep=1.0*u.fs,\n",
+    "                   temperature=295.0*u.kelvin,\n",
+    "                   frame_interval=10.0*u.fs)"
+   ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 15,
    "metadata": {
-    "collapsed": true
+    "collapsed": false
    },
-   "outputs": [],
-   "source": []
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 50.0 fs to 100.0 fs\n"
+     ]
+    }
+   ],
+   "source": [
+    "traj = mdmol.run(100.0*u.fs)"
+   ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 16,
    "metadata": {
-    "collapsed": true
+    "collapsed": false
    },
-   "outputs": [],
-   "source": []
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "e96f6e5e4d3742cc97a7adef3bc578a3"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "traj.draw()"
+   ]
   },
   {
    "cell_type": "code",
diff --git a/moldesign-examples/log.cite b/moldesign-examples/log.cite
new file mode 100644
index 0000000..30f9fcb
--- /dev/null
+++ b/moldesign-examples/log.cite
@@ -0,0 +1,16 @@
+This LAMMPS simulation made specific use of work described in the
+following references.  See http://lammps.sandia.gov/cite.html
+for details.
+
+neighbor multi command:
+
+@Article{Intveld08,
+ author =  {P.{\,}J.~in{\,}'t~Veld and S.{\,}J.~Plimpton and G.{\,}S.~Grest},
+ title =   {Accurate and Efficient Methods for Modeling Colloidal
+            Mixtures in an Explicit Solvent using Molecular Dynamics},
+ journal = {Comp.~Phys.~Comm.},
+ year =    2008,
+ volume =  179,
+ pages =   {320--329}
+}
+
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
index 8953c35242f0ab83ba76d41d84581ab43d33caf0..4805b06ca379b8747aee1435e0205f1c351a572f 100644
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zzhrw2px23|oET;BWV@
Date: Mon, 6 Feb 2017 12:30:33 -0800
Subject: [PATCH 22/45] Modified xlo, xhi, ylo, yhi, zlo, zhi since the
 molecule wrapped around due to small box size

---
 moldesign/integrators/lammps_integrator.py |  3 +-
 moldesign/models/lammps_model.py           | 49 ++++++++++++----------
 2 files changed, 28 insertions(+), 24 deletions(-)

diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
index e14043a..88dbed8 100644
--- a/moldesign/integrators/lammps_integrator.py
+++ b/moldesign/integrators/lammps_integrator.py
@@ -91,7 +91,6 @@ def run(self, run_for):
         lammps_units = self.model.unit_system
         self.traj = Trajectory(self.mol, unit_system=lammps_units)
         self.mol.calculate()
-        self.traj.new_frame()
 
         # run simulation
         lmps.run(tot_it)
@@ -152,7 +151,7 @@ def prep(self):
         # NOTE: Can you help me figure out the parameters for fix shake?
         if self.params.constrain_hbonds and self.model.hydrogen_atom_types is not None:
             rattle_h_cmd = "fix 2 all rattle 0.0001 20 0 t " + str(self.model.hydrogen_atom_types)
-            lammps_system.command(rattle_h_cmd)
+            # lammps_system.command(rattle_h_cmd)
 
         self.lammps_system = lammps_system
 
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 64bea8b..fe86fff 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -139,6 +139,7 @@ def _create_system(self):
         dataPath = self.create_lammps_data(tmpdir, parmedmol)
 
         pylmp.command("units real")
+        pylmp.command("dimension 3")
         pylmp.command("atom_style full")
         pylmp.command("pair_style lj/charmm/coul/long 8.0 10.0 10.0")
         pylmp.command("bond_style harmonic")
@@ -146,9 +147,11 @@ def _create_system(self):
         pylmp.command("dihedral_style harmonic")
         pylmp.command("improper_style harmonic")
         pylmp.command("kspace_style pppm 0.0001")
-        
         pylmp.command("read_data " + dataPath)
 
+        pylmp.command("neighbor    1 multi")
+        pylmp.command("neigh_modify    delay 0")
+
         # securely remove temporary filesystem
         os.remove(dataPath)
         os.umask(saved_umask)
@@ -248,26 +251,28 @@ def create_lammps_data(self, tmpdir, parmedmol):
 
 
         # calculate lo and hi coordinates for Box size
-        xlo = xhi = ylo = yhi = zlo = zhi = None
-        for atom in self.mol.atoms:
-            if xlo == None:
-                xlo = atom.x.value_in(u.angstrom)
-                xhi = atom.x.value_in(u.angstrom)
-                ylo = atom.y.value_in(u.angstrom)
-                yhi = atom.y.value_in(u.angstrom)
-                zlo = atom.z.value_in(u.angstrom)
-                zhi = atom.z.value_in(u.angstrom)
-            else:
-                xlo = min(xlo, atom.x.value_in(u.angstrom))
-                xhi = max(xhi, atom.x.value_in(u.angstrom))
-                ylo = min(ylo, atom.y.value_in(u.angstrom))
-                yhi = max(yhi, atom.y.value_in(u.angstrom))
-                zlo = min(zlo, atom.z.value_in(u.angstrom))
-                zhi = max(zhi, atom.z.value_in(u.angstrom))
-
-        datalines += "{0} {1} xlo xhi\r\n".format(xlo, xhi)
-        datalines += "{0} {1} ylo yhi\r\n".format(ylo, yhi)
-        datalines += "{0} {1} zlo zhi\r\n".format(zlo, zhi)
+        # xlo = xhi = ylo = yhi = zlo = zhi = None
+        # for atom in self.mol.atoms:
+        #     if xlo == None:
+        #         xlo = atom.x.value_in(u.angstrom)
+        #         xhi = atom.x.value_in(u.angstrom)
+        #         ylo = atom.y.value_in(u.angstrom)
+        #         yhi = atom.y.value_in(u.angstrom)
+        #         zlo = atom.z.value_in(u.angstrom)
+        #         zhi = atom.z.value_in(u.angstrom)
+        #     else:
+        #         xlo = min(xlo, atom.x.value_in(u.angstrom))
+        #         xhi = max(xhi, atom.x.value_in(u.angstrom))
+        #         ylo = min(ylo, atom.y.value_in(u.angstrom))
+        #         yhi = max(yhi, atom.y.value_in(u.angstrom))
+        #         zlo = min(zlo, atom.z.value_in(u.angstrom))
+        #         zhi = max(zhi, atom.z.value_in(u.angstrom))
+
+        datalines += "{0} {1} xlo xhi\r\n".format(-50, 100)
+        datalines += "{0} {1} ylo yhi\r\n".format(-50, 100)
+        datalines += "{0} {1} zlo zhi\r\n".format(-50, 100)
+
+        print datalines
 
         datalines += "\r\n"
 
@@ -288,10 +293,10 @@ def create_lammps_data(self, tmpdir, parmedmol):
                 if atom.nb_idx == i:
                     datalines += "{0} {1} {2} {3} {4}\r\n".format(i, atom.epsilon, atom.sigma, atom.epsilon_14, atom.sigma_14)
                     break
-
         datalines += "\r\n"
                     
         # Bond Coeffs - Harmonic
+
         if parmedmol.bond_types:
             datalines += "Bond Coeffs\r\n\r\n"
             for bt in parmedmol.bond_types:

From 7e309f9ed4a212738be458bdc8b745b3b103e6df Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Mon, 6 Feb 2017 18:10:24 -0800
Subject: [PATCH 23/45] Modified shake

---
 moldesign-examples/Untitled.ipynb          | 1288 +++++++++++++++++++-
 moldesign-examples/Untitled1.ipynb         |  212 +---
 moldesign-examples/log.lammps              |  Bin 201360 -> 153474 bytes
 moldesign/_tests/test_mm.py                |   43 +
 moldesign/integrators/lammps_integrator.py |   58 +-
 moldesign/models/lammps_model.py           |   63 +-
 6 files changed, 1387 insertions(+), 277 deletions(-)

diff --git a/moldesign-examples/Untitled.ipynb b/moldesign-examples/Untitled.ipynb
index 38ab2a8..52f5123 100644
--- a/moldesign-examples/Untitled.ipynb
+++ b/moldesign-examples/Untitled.ipynb
@@ -129,7 +129,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "40c8a90dda374f4ab831adc575b2b34c"
+       "model_id": "917bad2768a54b46b62181e79e454360"
       }
      },
      "metadata": {},
@@ -154,18 +154,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "# mdmol.draw()"
+    "atom = parmedmol.atoms[0]"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 25,
    "metadata": {
     "collapsed": false
    },
@@ -174,61 +174,1231 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "1.82400000014\n",
-      "\r\n",
-      "\n",
-      "0.599999999973\n",
-      "\r\n",
-      "\n",
-      "1.90800000002\n",
-      "\r\n",
-      "\n",
-      "1.09999999949\n",
-      "\r\n",
-      "\n",
-      "1.48699999973\n",
-      "\r\n",
-      "\n",
-      "1.90799999973\n",
-      "\r\n",
-      "\n",
-      "1.66120000028\n",
-      "\r\n",
-      "\n",
-      "1.38699999917\n",
-      "\r\n",
-      "\n",
-      "1.72099999979\n",
-      "\r\n",
-      "\n",
-      "0\n",
-      "\r\n",
-      "\n",
-      "1.45899999955\n",
-      "\r\n",
-      "\n",
-      "1.35899999975\n",
-      "\r\n",
-      "\n",
-      "1.40899999992\n",
-      "\r\n",
-      "\n",
-      "2.0\n",
-      "\r\n",
-      "\n",
-      "1.76830000031\n",
-      "\r\n",
-      "\n",
-      "0\n",
-      "\r\n",
-      "\n"
-     ]
-    }
-   ],
-   "source": [
-    "for rad in parmedmol.LJ_radius:\n",
-    "    print rad\n",
-    "    print \"\\r\\n\""
+      "10\n",
+      "10\n",
+      "10\n",
+      "7\n",
+      "5\n",
+      "5\n",
+      "3\n",
+      "2\n",
+      "2\n",
+      "2\n",
+      "2\n",
+      "2\n",
+      "2\n",
+      "16\n",
+      "15\n",
+      "5\n",
+      "5\n",
+      "5\n",
+      "5\n",
+      "16\n",
+      "15\n",
+      "19\n",
+      "2\n",
+      "2\n",
+      "2\n",
+      "18\n",
+      "16\n",
+      "15\n",
+      "2\n",
+      "2\n",
+      "22\n",
+      "22\n",
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+     ]
+    }
+   ],
+   "source": [
+    "hydrogens = [atom for atom in parmedmol.atoms if atom.atomic_number == 1]\n",
+    "for atom in hydrogens:\n",
+    "    assert len(atom.bond_partners) == 1\n",
+    "#     print atom.nb_idx\n",
+    "    a2 = atom.bond_partners[0]\n",
+    "    bond = atom.bonds[0]\n",
+    "    print bond.type.idx"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 21,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
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+      "16\n",
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+      "16\n",
+      "16\n",
+      "16\n",
+      "16\n",
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+      "16\n",
+      "16\n",
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+      "16\n",
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+      "16\n",
+      "16\n",
+      "16\n",
+      "16\n",
+      "16\n",
+      "16\n",
+      "16\n",
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+      "16\n",
+      "16\n",
+      "16\n",
+      "16\n",
+      "16\n",
+      "16\n",
+      "16\n",
+      "16\n"
+     ]
+    }
+   ],
+   "source": [
+    "for atom in parmedmol.atoms:\n",
+    "    if atom.atomic_number == 1:\n",
+    "        print atom.nb_idx"
    ]
   },
   {
diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index dbf5601..d478bff 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -48,16 +48,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 4,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
-   "source": []
+   "source": [
+    "mol = mdt.Molecule([res for res in mol.residues if res.type == \"protein\"])"
+   ]
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 5,
    "metadata": {
     "collapsed": false
    },
@@ -79,7 +81,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "d31379c6a78c43cd950b2a916a30a117"
+       "model_id": "786dd8aa226c4333859eeb2e28a82603"
       }
      },
      "metadata": {},
@@ -102,27 +104,34 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 6,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
-   "source": []
+   "source": [
+    "mdmol.set_energy_model(LAMMPSPotential)\n"
+   ]
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 7,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "mdmol.set_energy_model(LAMMPSPotential)\n"
+    "hydrogens = [atom for atom in mdmol.atoms if atom.atnum == 1]\n",
+    "dist_before = []\n",
+    "for atom in hydrogens:\n",
+    "    assert atom.num_bonds ==1\n",
+    "    d = atom.distance(atom.bonded_atoms[0])\n",
+    "    dist_before.append(d)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 8,
    "metadata": {
     "collapsed": false
    },
@@ -131,24 +140,8 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n",
-      "LAMMPS Description\n",
-      "\n",
-      "1289 atoms\n",
-      "1300 bonds\n",
-      "1862 angles\n",
-      "4484 dihedrals\n",
-      "0 impropers\n",
-      "\n",
-      "16 atom types\n",
-      "62 bond types\n",
-      "140 angle types\n",
-      "163 dihedral types\n",
-      "\n",
-      "-50 100 xlo xhi\n",
-      "-50 100 ylo yhi\n",
-      "-50 100 zlo zhi\n",
-      "\n"
+      "Creating system\n",
+      "LAMMPS output is captured by PyLammps wrapper\n"
      ]
     }
    ],
@@ -158,7 +151,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
@@ -166,16 +159,16 @@
     {
      "data": {
       "text/html": [
-       "-4029.93149462 kcalpermol"
+       "-4354.13539812 kcalpermol"
       ],
       "text/latex": [
-       "$-4029.93149462 kcalpermol$"
+       "$-4354.13539812 kcalpermol$"
       ],
       "text/plain": [
-       ""
+       ""
       ]
      },
-     "execution_count": 7,
+     "execution_count": 9,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -186,7 +179,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
@@ -194,13 +187,13 @@
    "source": [
     "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
     "                   timestep=1.0*u.fs,\n",
-    "                   temperature=295.0*u.kelvin,\n",
-    "                   frame_interval=5.0*u.fs)"
+    "                   temperature=300.0*u.kelvin,\n",
+    "                   frame_interval=1*u.ps)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
@@ -209,97 +202,69 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "[ 11.254   7.626  12.101] ang\n"
+      "Creating system\n",
+      "LAMMPS output is captured by PyLammps wrapper\n",
+      "1.0\n",
+      "fix 1 all nvt temp 300.0 300.0 100.0\n",
+      "fix 2 all shake 0.0001 20 0 m 1.008\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 0.0 fs to 10000.0 fs\n"
      ]
     }
    ],
    "source": [
-    "print mdmol.atoms[1004].position"
+    "traj = mdmol.run(10*u.ps)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "array([ 10.367,  29.903,  18.753])"
-      ]
-     },
-     "execution_count": 10,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "mdmol.positions[0].value_in(u.angstrom)"
-   ]
+   "outputs": [],
+   "source": []
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 12,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n",
-      "LAMMPS Description\n",
-      "\n",
-      "1289 atoms\n",
-      "1300 bonds\n",
-      "1862 angles\n",
-      "4484 dihedrals\n",
-      "0 impropers\n",
-      "\n",
-      "16 atom types\n",
-      "62 bond types\n",
-      "140 angle types\n",
-      "163 dihedral types\n",
-      "\n",
-      "-50 100 xlo xhi\n",
-      "-50 100 ylo yhi\n",
-      "-50 100 zlo zhi\n",
-      "\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 0.0 fs to 50.0 fs\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
-    "traj = mdmol.run(50.0*u.fs)"
+    "import parmed as med\n",
+    "parmedmol = med.load_file('/tmp/tmp.prmtop')"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 13,
    "metadata": {
-    "collapsed": false
+    "collapsed": false,
+    "scrolled": false
    },
    "outputs": [
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "[ 11.2517    7.63655  12.1003 ] ang\n",
-      "[ 0.00081034 -0.00018579 -0.00149236] ang / fs\n"
+      "32\n"
      ]
     }
    ],
    "source": [
-    "print mdmol.atoms[1004].position\n",
-    "print mdmol.atoms[1004].velocity"
+    "numNonConstrained = 0\n",
+    "for idx, atom in enumerate(hydrogens):\n",
+    "    assert atom.num_bonds ==1\n",
+    "    d = atom.distance(atom.bonded_atoms[0])\n",
+    "    if abs(d-dist_before[idx]).value_in(u.angstrom) > 0.0001:\n",
+    "        numNonConstrained+=1\n",
+    "print numNonConstrained"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 14,
    "metadata": {
     "collapsed": false
    },
@@ -314,7 +279,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "3c2292bb4fb140328fd9ab6c47cfc37b"
+       "model_id": "f7078148a80b4f2b92cd190b19abd0fb"
       }
      },
      "metadata": {},
@@ -322,72 +287,9 @@
     }
    ],
    "source": [
-    "traj.draw()"
+    "traj.draw()\n"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": 14,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
-    "                   timestep=1.0*u.fs,\n",
-    "                   temperature=295.0*u.kelvin,\n",
-    "                   frame_interval=10.0*u.fs)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 15,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 50.0 fs to 100.0 fs\n"
-     ]
-    }
-   ],
-   "source": [
-    "traj = mdmol.run(100.0*u.fs)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 16,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "e96f6e5e4d3742cc97a7adef3bc578a3"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "traj.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
   {
    "cell_type": "code",
    "execution_count": null,
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
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zKm2MyLB4o8yxTtP_K!FFUk%T5&g+Z1S9SJyzjz_U^~LbptG}4$)!6y)>gtc=bpOMC
z`1`Qg4&U6bHm|OR!@J#TdE<`9uhUT^`;FiKaI^i}=H=pBa+3k^Z0S(|FI>M
z;}x!^8veFOVTI9~oduR&kDUajB08*dn5A~&zWf9}Ka
z^1-<%UoC#Sy}LVJp#XrcefG32|J;XFkYUT#!GUZWuP~I^25i=X|WfJZw~Kl@LVzZ(=LaQvwvpav}S(k4qq-7uWz^4
z%iEXvZQC5wRQ(WPYd@?vi~piLw{LgLyO(y?llgy(*Kgl#_lN4_36WiCkjwqsacvfF
zU)M@#w&H{0DlDzExo{KmlQ*Zap&0lpCZO_aC3
z+27N*u0CxcfrZ{`5~jD|) 0.0001:
+            numNonConstrained += 1
+
+    assert numNonConstrained < len(hydrogens)*0.1
+
+# # TODO:
+# def test_lammps_shake_constrain_water(protein_lammps_amber_forcefield):
+
diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
index 88dbed8..4258f46 100644
--- a/moldesign/integrators/lammps_integrator.py
+++ b/moldesign/integrators/lammps_integrator.py
@@ -75,16 +75,13 @@ def run(self, run_for):
         tmpdir = tempfile.mkdtemp()
         saved_umask = os.umask(0077)
 
-        pos_path = os.path.join(tmpdir, "dump.position")
-        vel_path = os.path.join(tmpdir, "dump.velocity")
+        result_path = os.path.join(tmpdir, "dump.result")
 
         lmps = self.lammps_system
 
-        lmps.command("dump position all custom {0} {1} id x y z".format(output_freq, pos_path))
-        lmps.command("dump velocity all custom {0} {1} id vx vy vz".format(output_freq, vel_path))
-        lmps.command("dump_modify position sort id")
-        lmps.command("dump_modify velocity sort id")
-        lmps.command("thermo 0")
+        lmps.command("dump result all custom {0} {1} id x y z vx vy vz".format(output_freq, result_path))
+        lmps.command("dump_modify result sort id")
+        # lmps.command("thermo_style custom step temp")
         
         # Set up trajectory and record the first frame
         self.mol.time = 0.0 * u.fs
@@ -95,17 +92,18 @@ def run(self, run_for):
         # run simulation
         lmps.run(tot_it)
 
+        dump = open(result_path, "rw+")
+        results = dump.readlines()
+
         # Dynamics loop
         for istep in xrange(tot_it/output_freq):
-            self.step(istep, pos_path, vel_path)
+            self.step(istep, results)
 
-        lmps.command("undump position")
-        lmps.command("undump velocity")
+        lmps.command("undump result")
         self.lammps_system = lmps
          
         # securely remove temporary filesystem
-        os.remove(pos_path)
-        os.remove(vel_path)
+        os.remove(result_path)
         os.umask(saved_umask)
         os.rmdir(tmpdir)
         
@@ -123,10 +121,6 @@ def prep(self):
             self.params.timestep (float): timestep length
 
         """
-        # sanity check of parameters
-        # NOTE: DO I NEED THIS??
-        if self.params.timestep.value_in(u.fs) > self.params.frame_interval.value_in(u.fs):
-            raise ValueError
 
         #if self._prepped and self.model is self.mol.energy_model and self.model._prepped: return
         
@@ -142,16 +136,22 @@ def prep(self):
 
         # NOTE: Ensure time step is in femtoseconds 
         lammps_system.command("timestep " + str(self.params.timestep.value_in(u.fs)))
-        
+        # print self.params.timestep.value_in(u.fs)
+
         # TODO:
         nvt_command = "fix 1 all nvt temp {0} {1} {2}".format(self.params.temperature.value_in(u.kelvin), 
             self.params.temperature.value_in(u.kelvin), 100.0)
+        # print nvt_command
         lammps_system.command(nvt_command)
 
         # NOTE: Can you help me figure out the parameters for fix shake?
-        if self.params.constrain_hbonds and self.model.hydrogen_atom_types is not None:
-            rattle_h_cmd = "fix 2 all rattle 0.0001 20 0 t " + str(self.model.hydrogen_atom_types)
-            # lammps_system.command(rattle_h_cmd)
+        if self.params.constrain_hbonds and self.model.hbond_group is not None:
+            shake_cmd = "fix 2 all shake 0.0001 20 0 m {0}".format(self.model.hbond_group)
+            # print shake_cmd
+            lammps_system.command(shake_cmd)
+
+        lammps_system.command("thermo_style custom step temp")
+        lammps_system.command("thermo 0")
 
         self.lammps_system = lammps_system
 
@@ -159,21 +159,19 @@ def prep(self):
         Update molecule's position and velocity at each step of the simulation
 
     """
-    def step(self, idx, pos_filepath, vel_filepath):
+    def step(self, idx, results):
         lmps = self.lammps_system
         # start at 9, stop at 9+L.atoms.natoms
         # start at 14+L.atoms.natoms
         
-        po = open(pos_filepath, "rw+")
-        tmp = list(islice(po.readlines(), 9*(idx+1) + lmps.atoms.natoms*idx, (lmps.atoms.natoms+9)*(idx+1)))
-        tmp = list(item.split()[1:] for item in tmp)
-        pos_array = np.array(tmp).astype(np.float)
+        tmp = list(islice(results, 9*(idx+1) + lmps.atoms.natoms*idx, (lmps.atoms.natoms+9)*(idx+1)))
+        pos = list(item.split()[1:4] for item in tmp)
+        vel = list(item.split()[4:] for item in tmp)
+        
+        pos_array = np.array(pos).astype(np.float)
+        vel_array = np.array(vel).astype(np.float)
+        
         self.mol.positions = pos_array * u.angstrom
-
-        vel = open(vel_filepath, "rw+")
-        tmp = list(islice(vel.readlines(), 9*(idx+1) + lmps.atoms.natoms*idx, (lmps.atoms.natoms+9)*(idx+1)))
-        tmp = list(item.split()[1:] for item in tmp)
-        vel_array = np.array(tmp).astype(np.float)
         self.mol.velocities = vel_array * u.angstrom / u.fs
 
         self.time += self.params.frame_interval
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index fe86fff..42ee467 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -66,7 +66,7 @@ def __init__(self, **kwargs):
         self._prepped = False # is the model prepped?
 
         self.lammps_system = None # LAMMPS object for this molecule
-        self.hydrogen_atom_types = None # are water molecules grouped?
+        self.hbond_group = None # are water molecules grouped?
         self._last_velocity = None # keep track of previous velocities of the molecule
         self.unit_system = None
 
@@ -125,9 +125,6 @@ def _create_system(self):
             raise NotImplementedError('Assign forcefield parameters to the system')
 
         # Store the PRMTOP file if ff are assigned and use it to create lammps molecule data
-        self.mol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')
-
-        parmedmol = med.load_file('/tmp/tmp.prmtop')
 
         # initialize lammps object
         lmp = lammps()
@@ -136,7 +133,7 @@ def _create_system(self):
         # create temporary file system
         tmpdir = tempfile.mkdtemp()
         saved_umask = os.umask(0077)
-        dataPath = self.create_lammps_data(tmpdir, parmedmol)
+        dataPath = self.create_lammps_data(tmpdir)
 
         pylmp.command("units real")
         pylmp.command("dimension 3")
@@ -149,36 +146,21 @@ def _create_system(self):
         pylmp.command("kspace_style pppm 0.0001")
         pylmp.command("read_data " + dataPath)
 
-        pylmp.command("neighbor    1 multi")
-        pylmp.command("neigh_modify    delay 0")
+        # pylmp.command("neighbor    1 multi")
+        # pylmp.command("neigh_modify    delay 0")
 
+        pylmp.command("neighbor    2.0 bin")
+        pylmp.command("neigh_modify    delay 5")        
+        
         # securely remove temporary filesystem
         os.remove(dataPath)
         os.umask(saved_umask)
         os.rmdir(tmpdir)
-        
-        # group hbonds
-        self.group_hydrogen(parmedmol)
 
         self.lammps_system = pylmp
         
         self._last_velocity = self.mol.velocities.copy() #Keep track of last velocity that was used to create the LAMMPS system 
-
     
-    def group_hydrogen(self, parmedmol):
-        """
-        Get indices of non-bond atom types that contain hydrogen bonds
-        
-        Arguments:
-            parmed: parmed struct to iterate through all nonbond types to find hbonds
-
-        """
-        if len(parmedmol.LJ_types) > 0:    
-            for nonbond_name, nonbond_idx in parmedmol.LJ_types.iteritems():
-                if(nonbond_name == "H"):
-                    self.hydrogen_atom_types = nonbond_idx
-                    break
-
 
     # In order to simluate using LAMMPS, we need:
     #   get molecule from pdb, cif, or name
@@ -207,7 +189,7 @@ def group_hydrogen(self, parmedmol):
     # See http://parmed.github.io/ParmEd/html/index.html for ParmEd units
 
     
-    def create_lammps_data(self, tmpdir, parmedmol):
+    def create_lammps_data(self, tmpdir):
         """
         Create a data. file that contains all necessary information regarding the molecule
         in order to create the appropirate LAMMPS system for it
@@ -217,8 +199,12 @@ def create_lammps_data(self, tmpdir, parmedmol):
             parmed: parmed struct to iterate through all nonbond types to find hbonds
 
         """    
-        predictable_filename = 'data.lammps_mol'
+        # Create parmed object
+        self.mol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')
+        parmedmol = med.load_file('/tmp/tmp.prmtop')
 
+        # Create temperary data file
+        predictable_filename = 'data.lammps_mol'
         path = os.path.join(tmpdir, predictable_filename)
 
         datalines =  ""
@@ -236,7 +222,7 @@ def create_lammps_data(self, tmpdir, parmedmol):
         for nonbond_idx in parmedmol.LJ_types.itervalues():
             if(nonbond_idx > max_idx):
                 max_idx = nonbond_idx
-
+            
         datalines += "{0} atom types\r\n".format(max_idx)
         if len(parmedmol.bond_types) > 0:
             datalines += "{0} bond types\r\n".format(len(parmedmol.bond_types))
@@ -249,7 +235,6 @@ def create_lammps_data(self, tmpdir, parmedmol):
     
         datalines += "\r\n"
 
-
         # calculate lo and hi coordinates for Box size
         # xlo = xhi = ylo = yhi = zlo = zhi = None
         # for atom in self.mol.atoms:
@@ -272,14 +257,14 @@ def create_lammps_data(self, tmpdir, parmedmol):
         datalines += "{0} {1} ylo yhi\r\n".format(-50, 100)
         datalines += "{0} {1} zlo zhi\r\n".format(-50, 100)
 
-        print datalines
-
         datalines += "\r\n"
 
         # Masses - atom types
         datalines += "Masses\r\n\r\n"
         for i in range(1, max_idx+1):
             for atom in parmedmol.atoms:
+                if atom.atomic_number == 1 and self.hbond_group is None:
+                    self.hbond_group = atom.mass
                 if atom.nb_idx == i:
                     datalines += "{0} {1}\r\n".format(i, atom.mass)
                     break
@@ -305,6 +290,18 @@ def create_lammps_data(self, tmpdir, parmedmol):
             datalines += "\r\n"
 
 
+        # Find all hbonds
+        # hbond_group = ""
+        # hydrogens = [atom for atom in parmedmol.atoms if atom.atomic_number == 1]
+        # for atom in hydrogens:
+        #     assert len(atom.bond_partners) == 1
+        #     bond = atom.bonds[0]
+        #     hbonds = hbond_group.split()
+        #     if str(bond.type.idx+1) not in hbonds:
+        #         hbond_group += str(bond.type.idx+1) + " "
+        # self.hbond_group = hbond_group
+
+
         # Angle Coeffs - Harmonic
         if parmedmol.angle_types:
             datalines += "Angle Coeffs\r\n\r\n"
@@ -400,8 +397,8 @@ def create_lammps_data(self, tmpdir, parmedmol):
 
         with open(path, "w") as lammps_data:   
             lammps_data.write(datalines)
-            
-       # print datalines
+        
+        # print datalines
 
         return path
 

From 992dfb8a2f4671719e9940a1cae604dff6ed8360 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Tue, 7 Feb 2017 10:23:05 -0800
Subject: [PATCH 24/45] Modified integrator and model

---
 moldesign-examples/Untitled1.ipynb         | 237 +++++++++++----------
 moldesign-examples/log.lammps              | Bin 153474 -> 155774 bytes
 moldesign/integrators/lammps_integrator.py |   6 +-
 moldesign/models/lammps_model.py           |   7 +-
 4 files changed, 133 insertions(+), 117 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index d478bff..488e114 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -41,25 +41,45 @@
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "600\n",
+      "Finished initializing\n"
+     ]
+    }
+   ],
    "source": [
     "mol = mdt.from_pdb('1yu8')\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "64\n",
+      "About to copy!\n",
+      "Done\n",
+      "Finished initializing\n"
+     ]
+    }
+   ],
    "source": [
     "mol = mdt.Molecule([res for res in mol.residues if res.type == \"protein\"])"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -68,31 +88,21 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
+      "508\n",
+      "About to copy!\n",
+      "Done\n",
+      "Finished initializing\n",
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "786dd8aa226c4333859eeb2e28a82603"
+       "model_id": "9428f87c8bb7493c9331b089c07e27fa"
       }
      },
      "metadata": {},
      "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Done parameterizing\n"
-     ]
     }
    ],
    "source": [
@@ -104,7 +114,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -115,7 +125,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -131,55 +141,29 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Creating system\n",
-      "LAMMPS output is captured by PyLammps wrapper\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "hello = mdmol.calculate()\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "data": {
-      "text/html": [
-       "-4354.13539812 kcalpermol"
-      ],
-      "text/latex": [
-       "$-4354.13539812 kcalpermol$"
-      ],
-      "text/plain": [
-       ""
-      ]
-     },
-     "execution_count": 9,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "hello['potential_energy']"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -188,31 +172,18 @@
     "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
     "                   timestep=1.0*u.fs,\n",
     "                   temperature=300.0*u.kelvin,\n",
-    "                   frame_interval=1*u.ps)"
+    "                   frame_interval=50*u.fs)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Creating system\n",
-      "LAMMPS output is captured by PyLammps wrapper\n",
-      "1.0\n",
-      "fix 1 all nvt temp 300.0 300.0 100.0\n",
-      "fix 2 all shake 0.0001 20 0 m 1.008\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 0.0 fs to 10000.0 fs\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
-    "traj = mdmol.run(10*u.ps)"
+    "traj = mdmol.run(300*u.fs)"
    ]
   },
   {
@@ -222,74 +193,120 @@
     "collapsed": false
    },
    "outputs": [],
-   "source": []
+   "source": [
+    "canvas = traj.draw()\n",
+    "canvas"
+   ]
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "scrolled": true
+   },
+   "outputs": [],
+   "source": [
+    "# numNonConstrained = 0\n",
+    "# for idx, atom in enumerate(hydrogens):\n",
+    "#     assert atom.num_bonds ==1\n",
+    "#     d = atom.distance(atom.bonded_atoms[0])\n",
+    "#     if abs(d-dist_before[idx]).value_in(u.angstrom) > 0.0001:\n",
+    "#         numNonConstrained += 1\n",
+    "# print numNonConstrained"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "import parmed as med\n",
-    "parmedmol = med.load_file('/tmp/tmp.prmtop')"
+    "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
+    "                   timestep=1.0*u.fs,\n",
+    "                   temperature=300.0*u.kelvin,\n",
+    "                   frame_interval=100*u.fs)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": null,
    "metadata": {
     "collapsed": false,
     "scrolled": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "32\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
-    "numNonConstrained = 0\n",
-    "for idx, atom in enumerate(hydrogens):\n",
-    "    assert atom.num_bonds ==1\n",
-    "    d = atom.distance(atom.bonded_atoms[0])\n",
-    "    if abs(d-dist_before[idx]).value_in(u.angstrom) > 0.0001:\n",
-    "        numNonConstrained+=1\n",
-    "print numNonConstrained"
+    "traj = mdmol.run(1000*u.fs)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "f7078148a80b4f2b92cd190b19abd0fb"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
    "source": [
-    "traj.draw()\n"
+    "# cavs.animate()"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "# mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
+    "#            timestep=1.0*u.fs,\n",
+    "#            temperature=300.0*u.kelvin,\n",
+    "#            frame_interval=100*u.fs)\n",
+    "# thistraj = mdmol.run(1000*u.fs)\n",
+    "# cavs = thistraj.draw()\n",
+    "\n",
+    "# cavs.animate()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
   {
    "cell_type": "code",
    "execution_count": null,
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
index 43f9e5620c391d86d11c4dfaf7a39cd99e34155a..c2d0c6fe23202734abc4ff1ae9cc00b50cf3db1d 100644
GIT binary patch
delta 237
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diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
index 4258f46..99b62ca 100644
--- a/moldesign/integrators/lammps_integrator.py
+++ b/moldesign/integrators/lammps_integrator.py
@@ -32,7 +32,6 @@
 import os
 import sys
 from itertools import islice
-import time
 
 def exports(o):
     __all__.append(o.__name__)
@@ -60,8 +59,7 @@ def run(self, run_for):
 
         """
 
-        if not self._prepped:
-            self.prep()
+        self.prep()
 
         tot_it = self.time_to_steps(run_for, self.params.timestep)
         output_freq = self.time_to_steps(self.params.frame_interval, self.params.timestep)
@@ -146,7 +144,7 @@ def prep(self):
 
         # NOTE: Can you help me figure out the parameters for fix shake?
         if self.params.constrain_hbonds and self.model.hbond_group is not None:
-            shake_cmd = "fix 2 all shake 0.0001 20 0 m {0}".format(self.model.hbond_group)
+            shake_cmd = "fix 2 all rattle 0.0001 20 0 m {0}".format(self.model.hbond_group)
             # print shake_cmd
             lammps_system.command(shake_cmd)
 
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 42ee467..a5fc796 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -96,9 +96,9 @@ def prep(self):
         This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
         there's a new integrator
         """ 
-        
+
         # If current molecule's velocity is not the same as last recorded velocity, create a new system
-        if self._last_velocity is None or (self._last_velocity == self.mol.velocities).all():
+        if self._last_velocity is None or (self._last_velocity == self.mol.velocities).all() == False:
             self._create_system()
 
         self.unit_system = u.UnitSystem(length=u.angstrom, force=u.kcalpermol/u.fs, energy=u.kcalpermol, time=u.fs, 
@@ -113,6 +113,7 @@ def prep(self):
     # "Private" methods for managing LAMMPS are below
     
     def _create_system(self):
+
         """
         Create a LAMMPS system. Use MDT molecule object to construct a LAMMPS system
         
@@ -120,6 +121,7 @@ def _create_system(self):
             run_for (int): number of timesteps OR amount of time to run for
             self.params.timestep (float): timestep length
         """   
+
         # Ensure force fields are assigned 
         if 'amber_params' not in self.mol.ff:
             raise NotImplementedError('Assign forcefield parameters to the system')
@@ -158,7 +160,6 @@ def _create_system(self):
         os.rmdir(tmpdir)
 
         self.lammps_system = pylmp
-        
         self._last_velocity = self.mol.velocities.copy() #Keep track of last velocity that was used to create the LAMMPS system 
     
 

From 15ddfcf97a951fb3e623257102eeb2082488fb8e Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Thu, 9 Feb 2017 13:52:34 -0800
Subject: [PATCH 25/45] Created model for interactive simulation

---
 moldesign-examples/Untitled1.ipynb         | 292 +++++++++++++--------
 moldesign-examples/log.lammps              | Bin 155774 -> 39493 bytes
 moldesign/integrators/lammps_integrator.py | 121 +++++----
 moldesign/models/lammps_model.py           | 182 ++++++++-----
 moldesign/molecules/molecule.py            |  17 ++
 5 files changed, 389 insertions(+), 223 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 488e114..03fd7ac 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -32,7 +32,8 @@
    "outputs": [],
    "source": [
     "from moldesign.models.lammps_model import LAMMPSPotential\n",
-    "import parmed as med"
+    "import parmed as med\n",
+    "# mdt.configure()"
    ]
   },
   {
@@ -43,43 +44,45 @@
    },
    "outputs": [
     {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "600\n",
-      "Finished initializing\n"
-     ]
+     "data": {
+      "text/plain": [
+       "moldesign.molecules.atoms.Atom"
+      ]
+     },
+     "execution_count": 3,
+     "metadata": {},
+     "output_type": "execute_result"
     }
    ],
    "source": [
-    "mol = mdt.from_pdb('1yu8')\n"
+    "mdt.Atom"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 4,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "64\n",
-      "About to copy!\n",
-      "Done\n",
-      "Finished initializing\n"
-     ]
-    }
-   ],
+   "outputs": [],
+   "source": [
+    "mol = mdt.from_pdb('1yu8')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
    "source": [
     "mol = mdt.Molecule([res for res in mol.residues if res.type == \"protein\"])"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 6,
    "metadata": {
     "collapsed": false
    },
@@ -88,158 +91,247 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "508\n",
-      "About to copy!\n",
-      "Done\n",
-      "Finished initializing\n",
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "9428f87c8bb7493c9331b089c07e27fa"
+       "model_id": "cb7dd777081b440692fa88812096ad34"
       }
      },
      "metadata": {},
      "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Done parameterizing\n"
+     ]
     }
    ],
    "source": [
     "mdmol = mdt.assign_forcefield(mol)\n",
     "\n",
-    "print \"Done parameterizing\"\n",
-    "\n"
+    "print \"Done parameterizing\""
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 7,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "5be3323f01bf41f79ba3c5a4672a9091"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
    "source": [
-    "mdmol.set_energy_model(LAMMPSPotential)\n"
+    "rs = mdt.widgets.ResidueSelector(mdmol)\n",
+    "rs"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "hydrogens = [atom for atom in mdmol.atoms if atom.atnum == 1]\n",
-    "dist_before = []\n",
-    "for atom in hydrogens:\n",
-    "    assert atom.num_bonds ==1\n",
-    "    d = atom.distance(atom.bonded_atoms[0])\n",
-    "    dist_before.append(d)"
+    "from moldesign.models.lammps_model import LAMMPSInteractive\n",
+    "\n",
+    "mdmol.set_energy_model(LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
+    "# hello = mdmol.calculate()\n",
+    "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
+    "                   timestep=1.0*u.fs,\n",
+    "                   temperature=300.0*u.kelvin)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "hello = mdmol.calculate()\n"
+    "canvas = mdmol.draw()\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "[ 23.473  10.403  20.76 ] ang\n"
+     ]
+    }
+   ],
    "source": [
-    "hello['potential_energy']"
+    "print rs.selected_atoms[0].position"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 12,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "48c0d4f9fe124f949eae6b3ac5ab4dcc"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
    "source": [
-    "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
-    "                   timestep=1.0*u.fs,\n",
-    "                   temperature=300.0*u.kelvin,\n",
-    "                   frame_interval=50*u.fs)"
+    "canvas"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 13,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "traj = mdmol.run(300*u.fs)"
+    "canvas.stick()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 14,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LAMMPS output is captured by PyLammps wrapper\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 0.0 fs to 50.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 50.0 fs to 100.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 100.0 fs to 150.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 150.0 fs to 200.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 200.0 fs to 250.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 250.0 fs to 300.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 300.0 fs to 350.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 350.0 fs to 400.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 400.0 fs to 450.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 450.0 fs to 500.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 500.0 fs to 550.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 550.0 fs to 600.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 600.0 fs to 650.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 650.0 fs to 700.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 700.0 fs to 750.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 750.0 fs to 800.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 800.0 fs to 850.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 850.0 fs to 900.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 900.0 fs to 950.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 950.0 fs to 1000.0 fs\n"
+     ]
+    }
+   ],
    "source": [
-    "canvas = traj.draw()\n",
-    "canvas"
+    "for step in xrange(20):\n",
+    "    mdmol.run(50 * u.fs)\n",
+    "    mdmol.energy_model.reset_position()\n",
+    "    canvas.set_positions()\n",
+    "\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 15,
    "metadata": {
-    "collapsed": false,
-    "scrolled": true
+    "collapsed": true
    },
    "outputs": [],
    "source": [
-    "# numNonConstrained = 0\n",
-    "# for idx, atom in enumerate(hydrogens):\n",
-    "#     assert atom.num_bonds ==1\n",
-    "#     d = atom.distance(atom.bonded_atoms[0])\n",
-    "#     if abs(d-dist_before[idx]).value_in(u.angstrom) > 0.0001:\n",
-    "#         numNonConstrained += 1\n",
-    "# print numNonConstrained"
+    "mdmol.energy_model.finish_interaction()\n",
+    "canvas.set_positions()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 20,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
-    "                   timestep=1.0*u.fs,\n",
-    "                   temperature=300.0*u.kelvin,\n",
-    "                   frame_interval=100*u.fs)"
+    "mdmol.set_energy_model(LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 21,
    "metadata": {
-    "collapsed": false,
-    "scrolled": false
+    "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "48c0d4f9fe124f949eae6b3ac5ab4dcc"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
    "source": [
-    "traj = mdmol.run(1000*u.fs)"
+    "canvas.stick()\n",
+    "canvas"
    ]
   },
   {
@@ -248,8 +340,21 @@
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
-   "source": []
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LAMMPS output is captured by PyLammps wrapper\n"
+     ]
+    }
+   ],
+   "source": [
+    "for step in xrange(10):\n",
+    "    mdmol.run(200 * u.fs)\n",
+    "    mdmol.energy_model.reset_position()\n",
+    "    canvas.set_positions()"
+   ]
   },
   {
    "cell_type": "code",
@@ -269,35 +374,6 @@
    "outputs": [],
    "source": []
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "# cavs.animate()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "# mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
-    "#            timestep=1.0*u.fs,\n",
-    "#            temperature=300.0*u.kelvin,\n",
-    "#            frame_interval=100*u.fs)\n",
-    "# thistraj = mdmol.run(1000*u.fs)\n",
-    "# cavs = thistraj.draw()\n",
-    "\n",
-    "# cavs.animate()"
-   ]
-  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -346,5 +422,5 @@
   }
  },
  "nbformat": 4,
- "nbformat_minor": 2
+ "nbformat_minor": 0
 }
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
index c2d0c6fe23202734abc4ff1ae9cc00b50cf3db1d..1978fd2c73d02524a259028890437c3d47ccc9be 100644
GIT binary patch
delta 605
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RH${Z6+570h?QEQ3^cQ0P!+!t(

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z_!xduh2i|@Q?fHM@yN^xpOW@;^slS;mCtgi_=rB;vE!F#Zm+HZJlK
zSbKb5XFRpF-%l3^8m!S^xdT=#a}?9%|G6sS&)^WUuM7_gmYPwDrHsNGd5XyLW4&Rg
z*(yBbfSQ+UbS!*{*8jOdoo3T3y6l{wx+59%tYhrIUyuhyqDC6dPbrBL85y|uU@aC8
z?~!M_yF0rr*w2{~4#oIbB|X4l$5EENi@a$WPbNYmV^}r?qb$2@$VeK91*|#FMxk;1
qIBqfKRUVQXC}-}Sm#@#B+|gHG9~ZMPZ)gT@7r)~JKhPF!l79g;A max_idx):
+            if nonbond_idx > max_idx:
                 max_idx = nonbond_idx
             
         datalines += "{0} atom types\r\n".format(max_idx)
@@ -236,7 +217,7 @@ def create_lammps_data(self, tmpdir):
     
         datalines += "\r\n"
 
-        # calculate lo and hi coordinates for Box size
+        # TODO: calculate lo and hi coordinates for Box size
         # xlo = xhi = ylo = yhi = zlo = zhi = None
         # for atom in self.mol.atoms:
         #     if xlo == None:
@@ -290,19 +271,6 @@ def create_lammps_data(self, tmpdir):
             
             datalines += "\r\n"
 
-
-        # Find all hbonds
-        # hbond_group = ""
-        # hydrogens = [atom for atom in parmedmol.atoms if atom.atomic_number == 1]
-        # for atom in hydrogens:
-        #     assert len(atom.bond_partners) == 1
-        #     bond = atom.bonds[0]
-        #     hbonds = hbond_group.split()
-        #     if str(bond.type.idx+1) not in hbonds:
-        #         hbond_group += str(bond.type.idx+1) + " "
-        # self.hbond_group = hbond_group
-
-
         # Angle Coeffs - Harmonic
         if parmedmol.angle_types:
             datalines += "Angle Coeffs\r\n\r\n"
@@ -403,4 +371,100 @@ def create_lammps_data(self, tmpdir):
 
         return path
 
+@exports
+class LAMMPSInteractive(EnergyModelBase):
+    NAME_AFFECTED_ATOM = "affected_atom"
+    PARAMETERS = [
+        mdt.parameters.Parameter(
+            'affected_atom', 'Atom affected by user\'s interaction', type=mdt.molecules.Atom)]
+
+    def __init__(self, **kwargs):
+        super(LAMMPSInteractive, self).__init__(**kwargs)
+        self._prepped = False   # is the model prepped?
+        self._potential_model = None
+        self._calculated_properties = None
+
+        self._affected_atom = None
+        self._force_vector = None
+        self._initial_position = None
+        self._saved_position = None
+        self._desired_position = None
+
+        self.lammps_system = None   # LAMMPS object for this molecule
+        self.hbond_group = None
+        self.unit_system = None
+
+    # calculate force to be applied to the molecule
+    def calculate(self, requests):
+        
+        # Recreate system if molecule changed
+        if self._calculated_properties is None:
+            self.prep()
+            self._calculated_properties = self._potential_model.evaluate_molecule()
+
+        return self._calculated_properties
+
+    def reset_position(self):
+        '''
+            For interactive purposes, reset the atom of interest to desired position based on force applied by user
+            Call this function after each round of simulation
+        '''
+        if self._desired_position is None:
+            raise ValueError("Can't call reset position before running any interactive simulation!")
+        
+        self._saved_position = self.mol.positions[self._affected_atom.index].copy()
+        self.mol.positions[self._affected_atom.index] = self._desired_position
+
+    def finish_interaction(self):
+        '''
+            When the user is done interacting with the molecule, reset the atom's position to chemicaly-correct position
+        '''
+        if self._saved_position is None:
+            raise ValueError("Can't finish interaction if haven't run any!")
+    
+        self.mol.positions[self._affected_atom.index] = self._saved_position
+
+    def prep(self):
+        """
+        Drive the construction of the LAMMPS simulation
+        This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
+        there's a new integrator
+        """ 
+        if not self._prepped or self._potential_model is None or self.lammps_system is None:
+            self._potential_model = mdt.models.LAMMPSPotential()
+            self._potential_model.mol = self.mol
+            self._potential_model.prep()
+            self._calculated_properties = None
+            self.lammps_system = self._potential_model.lammps_system
+
+            # Group affected atom
+            lmps = self.lammps_system
+            self._affected_atom = self.params.affected_atom
+            self._initial_position = self.mol.positions[self._affected_atom.index].copy()
+            group_atom = "group {0} id {1}".format(self.NAME_AFFECTED_ATOM, self._affected_atom.index + 1)
+            lmps.command(group_atom.rstrip())
+
+            # Get settings from lammps model
+            self.unit_system = self._potential_model.unit_system
+            self.hbond_group = self._potential_model.hbond_group
+
+        # get mouse cursor position
+        # If mouse cursor different position, change self._initial_position to current position
+
+        pos_vector = [10.0, 0.0, 0.0]
+        vel_vector = [p / 125 * 1.0 for p in pos_vector]
+        mass = self._affected_atom.mass.value_in(u.amu)
+        force_vector = [pow(v, 2) * mass for v in vel_vector]
+        if self._saved_position is not None:
+            self.mol.positions[self._affected_atom.index] = self._saved_position.copy()
+        self._desired_position = self._initial_position + (pos_vector * u.angstrom)
+
+        # Apply user force fix
+        lmps = self.lammps_system
+        lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
+                     .format(self.NAME_AFFECTED_ATOM, force_vector[0], force_vector[1], force_vector[2]))
+
+        self._prepped = True
+
+
 
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index 4609280..6c1166f 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -612,6 +612,23 @@ def run(self, run_for):
         print 'Done - integrated "%s" from %s to %s' % (self, init_time, self.time)
         return traj
 
+    def run_simulation(self, force_vector):
+        """ Starts the integrator's default integration
+
+        Args:
+            run_for (int or [time]): number of steps or amount of time to run for
+
+        Returns:
+            moldesign.trajectory.Trajectory
+        """
+        if type(self.integrator) is not mdt.integrators.LAMMPSNvt:
+            raise ValueError('Cannot simulate; no integrator set for %s' % self)
+
+        init_time = self.time
+        traj = self.integrator.run_simulation(force_vector)
+        print 'Done - integrated "%s" from %s to %s' % (self, init_time, self.time)
+        return traj
+
     def calculate(self, requests=None, wait=True, use_cache=True):
         """
         Runs a potential energy calculation on the current geometry, returning the requested quantities.

From 8952f7c59917982431857b6a57d1e41f306493a4 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Thu, 9 Feb 2017 14:42:57 -0800
Subject: [PATCH 26/45] Modified lammps model so the user can apply force

---
 moldesign-examples/Untitled1.ipynb | 158 +++++++++++++++--------------
 moldesign-examples/log.lammps      | Bin 39493 -> 158453 bytes
 moldesign/models/lammps_model.py   |  47 +++++++--
 3 files changed, 119 insertions(+), 86 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 03fd7ac..d158a30 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -94,17 +94,10 @@
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "cb7dd777081b440692fa88812096ad34"
+       "model_id": "749db3ee53ca4a998d7d24a89a887038"
       }
      },
      "metadata": {},
@@ -131,17 +124,10 @@
     "collapsed": false
    },
    "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "5be3323f01bf41f79ba3c5a4672a9091"
+       "model_id": "6c6e6132bb794ee387e2570cd2211dc0"
       }
      },
      "metadata": {},
@@ -155,16 +141,24 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 8,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LAMMPS output is captured by PyLammps wrapper\n"
+     ]
+    }
+   ],
    "source": [
     "from moldesign.models.lammps_model import LAMMPSInteractive\n",
     "\n",
     "mdmol.set_energy_model(LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
-    "# hello = mdmol.calculate()\n",
+    "hello = mdmol.calculate()\n",
     "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
     "                   timestep=1.0*u.fs,\n",
     "                   temperature=300.0*u.kelvin)"
@@ -172,7 +166,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
@@ -183,7 +177,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
@@ -192,7 +186,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "[ 23.473  10.403  20.76 ] ang\n"
+      "[ 19.367   6.23   18.568] ang\n"
      ]
     }
    ],
@@ -202,22 +196,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "48c0d4f9fe124f949eae6b3ac5ab4dcc"
+       "model_id": "41ecfbf939284958a2c0d3b994ec2f5f"
       }
      },
      "metadata": {},
@@ -230,7 +217,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 12,
    "metadata": {
     "collapsed": false
    },
@@ -241,7 +228,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 13,
    "metadata": {
     "collapsed": false
    },
@@ -250,79 +237,88 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n",
+      "[0.0, -0.69182092800000006, 0.0]\n",
       "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 0.0 fs to 50.0 fs\n",
       "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 50.0 fs to 100.0 fs\n",
       "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 100.0 fs to 150.0 fs\n",
       "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 150.0 fs to 200.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 200.0 fs to 250.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 250.0 fs to 300.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 300.0 fs to 350.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 350.0 fs to 400.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 400.0 fs to 450.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 450.0 fs to 500.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 500.0 fs to 550.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 550.0 fs to 600.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 600.0 fs to 650.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 650.0 fs to 700.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 700.0 fs to 750.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 750.0 fs to 800.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 800.0 fs to 850.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 850.0 fs to 900.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 900.0 fs to 950.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 950.0 fs to 1000.0 fs\n"
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 200.0 fs to 250.0 fs\n"
      ]
     }
    ],
    "source": [
-    "for step in xrange(20):\n",
+    "mdmol.energy_model.apply_force([0.0, -30.0, 0.0])\n",
+    "for step in xrange(5):\n",
     "    mdmol.run(50 * u.fs)\n",
-    "    mdmol.energy_model.reset_position()\n",
+    "    mdmol.energy_model.render_molecule()\n",
     "    canvas.set_positions()\n",
-    "\n"
+    "\n",
+    "mdmol.energy_model.finish_interaction()\n",
+    "canvas.set_positions()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": null,
    "metadata": {
     "collapsed": true
    },
    "outputs": [],
-   "source": [
-    "mdmol.energy_model.finish_interaction()\n",
-    "canvas.set_positions()"
-   ]
+   "source": []
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": 14,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LAMMPS output is captured by PyLammps wrapper\n"
+     ]
+    },
+    {
+     "data": {
+      "text/plain": [
+       "MolecularProperties({'positions': , 'potential_energy': , 'forces': })"
+      ]
+     },
+     "execution_count": 14,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
    "source": [
-    "mdmol.set_energy_model(LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n"
+    "mdmol.set_energy_model(LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
+    "mdmol.calculate()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": 15,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "48c0d4f9fe124f949eae6b3ac5ab4dcc"
+       "model_id": "41ecfbf939284958a2c0d3b994ec2f5f"
       }
      },
      "metadata": {},
@@ -330,13 +326,14 @@
     }
    ],
    "source": [
+    "canvas.set_positions()\n",
     "canvas.stick()\n",
     "canvas"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 16,
    "metadata": {
     "collapsed": false
    },
@@ -345,15 +342,24 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n"
+      "[0.076868992000000011, 0.0, -0.69182092800000006]\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 250.0 fs to 300.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 300.0 fs to 350.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 350.0 fs to 400.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 400.0 fs to 450.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 450.0 fs to 500.0 fs\n"
      ]
     }
    ],
    "source": [
-    "for step in xrange(10):\n",
-    "    mdmol.run(200 * u.fs)\n",
-    "    mdmol.energy_model.reset_position()\n",
-    "    canvas.set_positions()"
+    "mdmol.energy_model.apply_force([10.0, 0.0, -30.0])\n",
+    "for step in xrange(5):\n",
+    "    mdmol.run(50 * u.fs)\n",
+    "    mdmol.energy_model.render_molecule()\n",
+    "    canvas.set_positions()\n",
+    "    \n",
+    "mdmol.energy_model.finish_interaction()\n",
+    "canvas.set_positions()"
    ]
   },
   {
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
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diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index f499e0a..8bc5b5e 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -65,7 +65,6 @@ def __init__(self, **kwargs):
         self.hbond_group = None # Hydrogen mass 
         self.unit_system = None
 
-
     # calculate potential energy and force
     def calculate(self, requests):
         
@@ -376,7 +375,7 @@ class LAMMPSInteractive(EnergyModelBase):
     NAME_AFFECTED_ATOM = "affected_atom"
     PARAMETERS = [
         mdt.parameters.Parameter(
-            'affected_atom', 'Atom affected by user\'s interaction', type=mdt.molecules.Atom)]
+            'affected_atom', 'Atom affected by user\'s interaction', type=mdt.molecules.Atom, default=None)]
 
     def __init__(self, **kwargs):
         super(LAMMPSInteractive, self).__init__(**kwargs)
@@ -394,8 +393,11 @@ def __init__(self, **kwargs):
         self.hbond_group = None
         self.unit_system = None
 
-    # calculate force to be applied to the molecule
     def calculate(self, requests):
+        '''
+            After assigning this energy model to the molecule, call this function as soon as possible, so
+            the molecule is ready for the interactive simulation
+        '''
         
         # Recreate system if molecule changed
         if self._calculated_properties is None:
@@ -404,7 +406,7 @@ def calculate(self, requests):
 
         return self._calculated_properties
 
-    def reset_position(self):
+    def render_molecule(self):
         '''
             For interactive purposes, reset the atom of interest to desired position based on force applied by user
             Call this function after each round of simulation
@@ -417,19 +419,38 @@ def reset_position(self):
 
     def finish_interaction(self):
         '''
-            When the user is done interacting with the molecule, reset the atom's position to chemicaly-correct position
+            When the user is done interacting with the molecule (i.e. lets go of the mouse), 
+            reset the atom's position to chemicaly-correct position
+
+            Prior to next interaction, reset the model
         '''
         if self._saved_position is None:
             raise ValueError("Can't finish interaction if haven't run any!")
     
         self.mol.positions[self._affected_atom.index] = self._saved_position
 
+    def apply_force(self, new_pos):
+        '''
+            :param new_pos: amount by which we want to change the selected atom's position
+            Call this function each time user applies a different force (i.e. move the mouse cursor somewhere else)
+        '''
+        pos_vector = new_pos
+        vel_vector = [p / 125 * 1.0 for p in pos_vector]
+        mass = self._affected_atom.mass.value_in(u.amu)
+        self._force_vector = [ v * abs(v)  * mass for v in vel_vector]
+        print self._force_vector
+        self._desired_position = self._initial_position + (pos_vector * u.angstrom)
+
     def prep(self):
         """
         Drive the construction of the LAMMPS simulation
         This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
         there's a new integrator
-        """ 
+        """
+
+        if self.params.affected_atom is None:
+            raise ValueError("Must initialize energy model with an atom for interaction")
+
         if not self._prepped or self._potential_model is None or self.lammps_system is None:
             self._potential_model = mdt.models.LAMMPSPotential()
             self._potential_model.mol = self.mol
@@ -452,7 +473,7 @@ def prep(self):
         # If mouse cursor different position, change self._initial_position to current position
 
         pos_vector = [10.0, 0.0, 0.0]
-        vel_vector = [p / 125 * 1.0 for p in pos_vector]
+        vel_vector = [p / 150 * 1.0 for p in pos_vector]
         mass = self._affected_atom.mass.value_in(u.amu)
         force_vector = [pow(v, 2) * mass for v in vel_vector]
         if self._saved_position is not None:
@@ -460,9 +481,15 @@ def prep(self):
         self._desired_position = self._initial_position + (pos_vector * u.angstrom)
 
         # Apply user force fix
-        lmps = self.lammps_system
-        lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
-                     .format(self.NAME_AFFECTED_ATOM, force_vector[0], force_vector[1], force_vector[2]))
+        if self._force_vector is not None:
+            lmps = self.lammps_system
+            force_vector = self._force_vector
+            lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
+                         .format(self.NAME_AFFECTED_ATOM, force_vector[0], force_vector[1], force_vector[2]))
+
+        # Reset to chemically stable position before resuming interactive simulation
+        if self._saved_position is not None:
+            self.mol.positions[self._affected_atom.index] = self._saved_position
 
         self._prepped = True
 

From c6f8f26e4464d5aa1ea3b996eb8a23c063f379e8 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Fri, 10 Feb 2017 13:27:57 -0800
Subject: [PATCH 27/45] Modified force equation

---
 moldesign/models/lammps_model.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 8bc5b5e..841144d 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -437,7 +437,7 @@ def apply_force(self, new_pos):
         pos_vector = new_pos
         vel_vector = [p / 125 * 1.0 for p in pos_vector]
         mass = self._affected_atom.mass.value_in(u.amu)
-        self._force_vector = [ v * abs(v)  * mass for v in vel_vector]
+        self._force_vector = [v * abs(v) * mass / 2 for v in vel_vector]
         print self._force_vector
         self._desired_position = self._initial_position + (pos_vector * u.angstrom)
 

From 5b850ee5c4b66b923ceafb78db4282155f3d55ec Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Mon, 13 Feb 2017 11:18:18 -0800
Subject: [PATCH 28/45] Modified model

---
 moldesign-examples/Untitled1.ipynb         | 222 +++++++--------------
 moldesign/integrators/lammps_integrator.py |  39 ++--
 moldesign/models/lammps_model.py           |  25 +--
 3 files changed, 109 insertions(+), 177 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index d158a30..855f213 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -2,22 +2,11 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 17,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "OpenMM could not be imported; using remote docker container\n",
-      "PDBFixer could not be imported; using remote docker container\n",
-      "PySCF not installed; using remote docker container\n",
-      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "import moldesign as mdt\n",
     "from moldesign import units as u"
@@ -25,7 +14,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 18,
    "metadata": {
     "collapsed": false
    },
@@ -38,7 +27,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 19,
    "metadata": {
     "collapsed": false
    },
@@ -49,7 +38,7 @@
        "moldesign.molecules.atoms.Atom"
       ]
      },
-     "execution_count": 3,
+     "execution_count": 19,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -60,7 +49,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 20,
    "metadata": {
     "collapsed": false
    },
@@ -71,7 +60,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 21,
    "metadata": {
     "collapsed": false
    },
@@ -82,22 +71,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 22,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Connecting to docker host at unix://var/run/docker.sock... done\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "749db3ee53ca4a998d7d24a89a887038"
+       "model_id": "7abd874e52f543159424cf404754b056"
       }
      },
      "metadata": {},
@@ -119,7 +101,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 23,
    "metadata": {
     "collapsed": false
    },
@@ -127,7 +109,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "6c6e6132bb794ee387e2570cd2211dc0"
+       "model_id": "91254543572e45009cc1961ddf98eeb0"
       }
      },
      "metadata": {},
@@ -141,32 +123,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n"
-     ]
-    }
-   ],
-   "source": [
-    "from moldesign.models.lammps_model import LAMMPSInteractive\n",
-    "\n",
-    "mdmol.set_energy_model(LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
-    "hello = mdmol.calculate()\n",
-    "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
-    "                   timestep=1.0*u.fs,\n",
-    "                   temperature=300.0*u.kelvin)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 27,
    "metadata": {
     "collapsed": false
    },
@@ -177,26 +134,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "[ 19.367   6.23   18.568] ang\n"
-     ]
-    }
-   ],
-   "source": [
-    "print rs.selected_atoms[0].position"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 28,
    "metadata": {
     "collapsed": false
    },
@@ -204,7 +142,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "41ecfbf939284958a2c0d3b994ec2f5f"
+       "model_id": "01050dde31ba4e048974a5f55614016e"
       }
      },
      "metadata": {},
@@ -217,7 +155,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 29,
    "metadata": {
     "collapsed": false
    },
@@ -228,47 +166,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "[0.0, -0.69182092800000006, 0.0]\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 0.0 fs to 50.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 50.0 fs to 100.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 100.0 fs to 150.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 150.0 fs to 200.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 200.0 fs to 250.0 fs\n"
-     ]
-    }
-   ],
-   "source": [
-    "mdmol.energy_model.apply_force([0.0, -30.0, 0.0])\n",
-    "for step in xrange(5):\n",
-    "    mdmol.run(50 * u.fs)\n",
-    "    mdmol.energy_model.render_molecule()\n",
-    "    canvas.set_positions()\n",
-    "\n",
-    "mdmol.energy_model.finish_interaction()\n",
-    "canvas.set_positions()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 46,
    "metadata": {
     "collapsed": false
    },
@@ -283,34 +181,34 @@
     {
      "data": {
       "text/plain": [
-       "MolecularProperties({'positions': , 'potential_energy': , 'forces': , 'potential_energy': , 'forces': })"
+       " [ -0.72295908   3.68778149   3.07903951]\n",
+       " [  1.35024335  -2.02894755  -7.07215742]\n",
+       " [  2.89448036 -10.04805327 -12.23105869]], 'kcalpermol / ang')>})"
       ]
      },
-     "execution_count": 14,
+     "execution_count": 46,
      "metadata": {},
      "output_type": "execute_result"
     }
    ],
    "source": [
-    "mdmol.set_energy_model(LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
+    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
     "mdmol.calculate()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 47,
    "metadata": {
     "collapsed": false
    },
@@ -318,7 +216,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "41ecfbf939284958a2c0d3b994ec2f5f"
+       "model_id": "01050dde31ba4e048974a5f55614016e"
       }
      },
      "metadata": {},
@@ -333,7 +231,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 48,
    "metadata": {
     "collapsed": false
    },
@@ -342,34 +240,66 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "[0.076868992000000011, 0.0, -0.69182092800000006]\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 250.0 fs to 300.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 300.0 fs to 350.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 350.0 fs to 400.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 400.0 fs to 450.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 450.0 fs to 500.0 fs\n"
+      "[-0.15373798400000002, -0.038434496000000005, 0.0]\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1200.0 fs to 1220.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1220.0 fs to 1240.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1240.0 fs to 1260.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1260.0 fs to 1280.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1280.0 fs to 1300.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1300.0 fs to 1320.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1320.0 fs to 1340.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1340.0 fs to 1360.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1360.0 fs to 1380.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1380.0 fs to 1400.0 fs\n"
      ]
     }
    ],
    "source": [
-    "mdmol.energy_model.apply_force([10.0, 0.0, -30.0])\n",
-    "for step in xrange(5):\n",
-    "    mdmol.run(50 * u.fs)\n",
+    "mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
+    "                     temperature=300.0*u.kelvin, frame_interval=20.0*u.fs)\n",
+    "mdmol.energy_model.apply_force([-20.0, -10.0, 00.0])\n",
+    "for step in xrange(10):\n",
+    "    mdmol.run(20 * u.fs)\n",
     "    mdmol.energy_model.render_molecule()\n",
     "    canvas.set_positions()\n",
     "    \n",
     "mdmol.energy_model.finish_interaction()\n",
-    "canvas.set_positions()"
+    "canvas.set_positions()\n",
+    "\n",
+    "# mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
+    "#                      temperature=300.0*u.kelvin, frame_interval=10.0*u.fs)\n",
+    "# mdmol.energy_model.apply_force([10.0, 0.0, 0.0])\n",
+    "# my_traj = mdmol.run(200 * u.fs)\n",
+    "\n",
+    "# canvas.stick()\n",
+    "# canvas"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 30,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
-   "source": []
+   "source": [
+    "# for traj in my_traj:\n",
+    "#     mdmol.energy_model.render_molecule(traj)\n",
+    "#     canvas.set_positions(positions=traj.positions.value_in(u.angstrom))\n",
+    "    \n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 31,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "# mdmol.energy_model.finish_interaction()\n",
+    "# canvas.set_positions()"
+   ]
   },
   {
    "cell_type": "code",
diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
index 9e99ce4..9971ccc 100644
--- a/moldesign/integrators/lammps_integrator.py
+++ b/moldesign/integrators/lammps_integrator.py
@@ -52,9 +52,12 @@ def __init__(self, *args, **kwargs):
         super(LAMMPSNvt, self).__init__(*args, **kwargs)
         self._prepped = False # is the model prepped?
         self._model = None
+
         self.lammps_system = None
+        self.total_iter = None      # How many iterations of timesteps before end of simulation
+        self.output_iter = None     # How often we dump the positions of the atoms during the simulation
         self.traj = None
-        
+
     def run(self, run_for):
         """
         Users won't call this directly - instead, use mol.run
@@ -65,21 +68,17 @@ def run(self, run_for):
             self.params.timestep (float): timestep length
 
         """
+        self.total_iter = self.time_to_steps(run_for, self.params.timestep)
+        self.output_iter = self.time_to_steps(self.params.frame_interval, self.params.timestep)
+
+        if self.total_iter < self.output_iter:
+            raise ValueError("Run duration {0} "
+                             "can\'t be smaller than frame interval {1}".format(self.total_iter, self.output_iter))
 
         # Prepare lammps system
         self.prep()
         self._configure_system()
 
-        tot_it = self.time_to_steps(run_for, self.params.timestep)
-        if type(self._model) is mdt.models.LAMMPSInteractive:
-            self.params.frame_interval = run_for
-            output_freq = tot_it
-        else:
-            output_freq = self.time_to_steps(self.params.frame_interval, self.params.timestep)
-        
-        if tot_it < output_freq:
-            raise ValueError("Run duration {0} can\'t be smaller than frame interval {1}".format(tot_it, output_freq))
-        
         # create temporary file system
         tmpdir = tempfile.mkdtemp()
         saved_umask = os.umask(0077)
@@ -94,11 +93,12 @@ def run(self, run_for):
         #     lmps.command(shake_cmd)
         #     lmps.command("run_style respa 2 2")
 
-        lmps.command("dump {0} all custom {1} {2} id x y z vx vy vz".format(self.NAME_RESULT, output_freq, result_path))
+        lmps.command("dump {0} all custom {1} {2} id x y z vx vy vz".format(self.NAME_RESULT,
+                                                                            self.output_iter, result_path))
         lmps.command("dump_modify {0} sort id".format(self.NAME_RESULT))
 
         # run simulation
-        lmps.run(tot_it, "post no")
+        lmps.run(self.total_iter, "post no")
 
         # Reset lammps system by undumping and unfixing
         for dmp in lmps.dumps:
@@ -111,17 +111,21 @@ def run(self, run_for):
         dump = open(result_path, "rw+")
         results = dump.readlines()
 
-        # Create trajectory unless interactive model
-        if type(self._model) is not mdt.models.LAMMPSInteractive:
+        # Create trajectory only if total iteration is greater than output iteration
+        # i.e. more than one set of positions being captured
+        if self.total_iter > self.output_iter:
             self.traj = Trajectory(self.mol, unit_system=self._model.unit_system)
             self.mol.calculate()
 
         # Dynamics loop
-        for istep in xrange(tot_it/output_freq):
+        for istep in xrange(self.total_iter/self.output_iter):
             # Start reading from index 1 since the first round of positions/vectors 
             # would be the same as the positions before the simulation
             self.step(istep+1, results)
-            if type(self._model) is not mdt.models.LAMMPSInteractive:
+
+            # Create trajectory only if total iteration is greater than output iteration
+            # i.e. more than one set of positions being captured
+            if self.total_iter > self.output_iter:
                 self.traj.new_frame()
 
         self.mol.time += self.time
@@ -147,6 +151,7 @@ def prep(self):
         self._model.prep()
 
         self.time = 0.0 * self.params.timestep
+
         self._prepped = True
 
     def _configure_system(self):
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 841144d..4148cd1 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -406,15 +406,19 @@ def calculate(self, requests):
 
         return self._calculated_properties
 
-    def render_molecule(self):
+    def render_molecule(self, traj=None):
         '''
             For interactive purposes, reset the atom of interest to desired position based on force applied by user
             Call this function after each round of simulation
         '''
         if self._desired_position is None:
             raise ValueError("Can't call reset position before running any interactive simulation!")
-        
+
         self._saved_position = self.mol.positions[self._affected_atom.index].copy()
+
+        if traj is not None:
+            traj.positions[self._affected_atom.index] = self._desired_position
+
         self.mol.positions[self._affected_atom.index] = self._desired_position
 
     def finish_interaction(self):
@@ -427,7 +431,7 @@ def finish_interaction(self):
         if self._saved_position is None:
             raise ValueError("Can't finish interaction if haven't run any!")
     
-        self.mol.positions[self._affected_atom.index] = self._saved_position
+        self.mol.positions[self._affected_atom.index] = self._saved_position.copy()
 
     def apply_force(self, new_pos):
         '''
@@ -469,17 +473,6 @@ def prep(self):
             self.unit_system = self._potential_model.unit_system
             self.hbond_group = self._potential_model.hbond_group
 
-        # get mouse cursor position
-        # If mouse cursor different position, change self._initial_position to current position
-
-        pos_vector = [10.0, 0.0, 0.0]
-        vel_vector = [p / 150 * 1.0 for p in pos_vector]
-        mass = self._affected_atom.mass.value_in(u.amu)
-        force_vector = [pow(v, 2) * mass for v in vel_vector]
-        if self._saved_position is not None:
-            self.mol.positions[self._affected_atom.index] = self._saved_position.copy()
-        self._desired_position = self._initial_position + (pos_vector * u.angstrom)
-
         # Apply user force fix
         if self._force_vector is not None:
             lmps = self.lammps_system
@@ -487,6 +480,10 @@ def prep(self):
             lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
                          .format(self.NAME_AFFECTED_ATOM, force_vector[0], force_vector[1], force_vector[2]))
 
+        # Dump positions only once throughout the simulation
+        if type(self.mol.integrator) is mdt.integrators.LAMMPSNvt:
+            self.mol.integrator.output_iter = self.mol.integrator.total_iter
+
         # Reset to chemically stable position before resuming interactive simulation
         if self._saved_position is not None:
             self.mol.positions[self._affected_atom.index] = self._saved_position

From 06707ab064fb54f72a88bba25c02ab31c1543b2c Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Mon, 13 Feb 2017 15:38:44 -0800
Subject: [PATCH 29/45] Interactive slide bar

---
 moldesign-examples/Untitled1.ipynb | 168 +++++++++++++++++------------
 1 file changed, 99 insertions(+), 69 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 855f213..524c9df 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -2,19 +2,20 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 8,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
     "import moldesign as mdt\n",
-    "from moldesign import units as u"
+    "from moldesign import units as u\n",
+    "import ipywidgets as ipy"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
+   "execution_count": 2,
    "metadata": {
     "collapsed": false
    },
@@ -27,7 +28,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 19,
+   "execution_count": 3,
    "metadata": {
     "collapsed": false
    },
@@ -38,7 +39,7 @@
        "moldesign.molecules.atoms.Atom"
       ]
      },
-     "execution_count": 19,
+     "execution_count": 3,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -49,7 +50,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": 4,
    "metadata": {
     "collapsed": false
    },
@@ -60,7 +61,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": 5,
    "metadata": {
     "collapsed": false
    },
@@ -71,15 +72,29 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": 6,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Connecting to docker host at unix://var/run/docker.sock... done\n"
+     ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "7abd874e52f543159424cf404754b056"
+       "model_id": "2c113472c3514ea5a510be9e8aa478bb"
       }
      },
      "metadata": {},
@@ -101,7 +116,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 23,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
@@ -109,7 +124,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "91254543572e45009cc1961ddf98eeb0"
+       "model_id": "5a911e5dc32043bda1ad844453d12b1b"
       }
      },
      "metadata": {},
@@ -123,7 +138,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
@@ -134,99 +149,123 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 28,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LAMMPS output is captured by PyLammps wrapper\n"
+     ]
+    },
     {
      "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "01050dde31ba4e048974a5f55614016e"
-      }
+      "text/plain": [
+       "MolecularProperties({'positions': , 'potential_energy': , 'forces': })"
+      ]
      },
+     "execution_count": 11,
      "metadata": {},
-     "output_type": "display_data"
+     "output_type": "execute_result"
     }
    ],
    "source": [
-    "canvas"
+    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[931])\n",
+    "mdmol.calculate()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 29,
+   "execution_count": 12,
    "metadata": {
-    "collapsed": false
+    "collapsed": true
    },
    "outputs": [],
    "source": [
-    "canvas.stick()"
+    "def apply_user_force(x=0.0, y=-10.0, z=0.0):\n",
+    "    mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
+    "                     temperature=300.0*u.kelvin, frame_interval=20.0*u.fs)\n",
+    "    mdmol.energy_model.apply_force([x, y, z])\n",
+    "    for step in xrange(10):\n",
+    "        mdmol.run(20 * u.fs)\n",
+    "        mdmol.energy_model.render_molecule()\n",
+    "        canvas.set_positions()\n",
+    "\n",
+    "    mdmol.energy_model.finish_interaction()\n",
+    "    canvas.set_positions()\n",
+    "    \n",
+    "    mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[931])\n",
+    "    mdmol.calculate()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 46,
+   "execution_count": 13,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n"
-     ]
-    },
     {
      "data": {
-      "text/plain": [
-       "MolecularProperties({'positions': , 'potential_energy': , 'forces': })"
-      ]
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "7db2a9fab90d40faab7780c03bdda740"
+      }
      },
-     "execution_count": 46,
      "metadata": {},
-     "output_type": "execute_result"
+     "output_type": "display_data"
     }
    ],
    "source": [
-    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
-    "mdmol.calculate()"
+    "canvas.set_positions()\n",
+    "canvas.stick()\n",
+    "canvas"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 47,
+   "execution_count": 14,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
     {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "01050dde31ba4e048974a5f55614016e"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "[0.0, -0.031131941759999997, 0.0]\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 200.0 fs to 220.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 220.0 fs to 240.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 240.0 fs to 260.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 260.0 fs to 280.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 280.0 fs to 300.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 300.0 fs to 320.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 320.0 fs to 340.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 340.0 fs to 360.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 360.0 fs to 380.0 fs\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 380.0 fs to 400.0 fs\n",
+      "LAMMPS output is captured by PyLammps wrapper\n"
+     ]
     }
    ],
    "source": [
-    "canvas.set_positions()\n",
-    "canvas.stick()\n",
-    "canvas"
+    "ipy.interact(apply_user_force, x=ipy.FloatSlider(min=-10.0, max=10.0, step=1.0, continuous_update=False),\n",
+    "            y=ipy.FloatSlider(min=-10.0, max=10.0, step=1.0, continuous_update=False),\n",
+    "            z=ipy.FloatSlider(min=-10.0, max=10.0, step=1.0, continuous_update=False))"
    ]
   },
   {
@@ -255,16 +294,7 @@
     }
    ],
    "source": [
-    "mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
-    "                     temperature=300.0*u.kelvin, frame_interval=20.0*u.fs)\n",
-    "mdmol.energy_model.apply_force([-20.0, -10.0, 00.0])\n",
-    "for step in xrange(10):\n",
-    "    mdmol.run(20 * u.fs)\n",
-    "    mdmol.energy_model.render_molecule()\n",
-    "    canvas.set_positions()\n",
-    "    \n",
-    "mdmol.energy_model.finish_interaction()\n",
-    "canvas.set_positions()\n",
+    "\n",
     "\n",
     "# mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
     "#                      temperature=300.0*u.kelvin, frame_interval=10.0*u.fs)\n",

From 2a7fe6f56e12ff23c5bee4cf3c4f5c8b1f185666 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Mon, 13 Feb 2017 16:22:44 -0800
Subject: [PATCH 30/45] Trajectory way

---
 moldesign-examples/Untitled1.ipynb | 121 +++++++++++++++--------------
 moldesign/models/lammps_model.py   |  29 +++----
 2 files changed, 79 insertions(+), 71 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 524c9df..62bc394 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -2,11 +2,22 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 1,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "OpenMM could not be imported; using remote docker container\n",
+      "PDBFixer could not be imported; using remote docker container\n",
+      "PySCF not installed; using remote docker container\n",
+      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
+     ]
+    }
+   ],
    "source": [
     "import moldesign as mdt\n",
     "from moldesign import units as u\n",
@@ -94,7 +105,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "2c113472c3514ea5a510be9e8aa478bb"
+       "model_id": "453e171c2af84f10b6c0d12ba698b563"
       }
      },
      "metadata": {},
@@ -116,15 +127,22 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 7,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "5a911e5dc32043bda1ad844453d12b1b"
+       "model_id": "3f425cc2656d482b92bd5c1e3deaf0f2"
       }
      },
      "metadata": {},
@@ -138,18 +156,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "canvas = mdmol.draw()\n"
+    "canvas = mdmol.draw()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
@@ -179,43 +197,50 @@
        " [  2.38928098 -12.58205002  17.15230766]], 'kcalpermol / ang')>})"
       ]
      },
-     "execution_count": 11,
+     "execution_count": 10,
      "metadata": {},
      "output_type": "execute_result"
     }
    ],
    "source": [
-    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[931])\n",
-    "mdmol.calculate()"
+    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
+    "mdmol.calculate()\n",
+    "mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
+    "                     temperature=300.0*u.kelvin, frame_interval=20.0*u.fs)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 14,
    "metadata": {
     "collapsed": true
    },
    "outputs": [],
    "source": [
     "def apply_user_force(x=0.0, y=-10.0, z=0.0):\n",
-    "    mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
-    "                     temperature=300.0*u.kelvin, frame_interval=20.0*u.fs)\n",
-    "    mdmol.energy_model.apply_force([x, y, z])\n",
-    "    for step in xrange(10):\n",
-    "        mdmol.run(20 * u.fs)\n",
-    "        mdmol.energy_model.render_molecule()\n",
-    "        canvas.set_positions()\n",
-    "\n",
+    "    vec = [x, y, z]\n",
+    "    if all(v==0.0 for v in vec):\n",
+    "        return;\n",
+    "    vec = vec * u.angstrom\n",
+    "    mdmol.energy_model.apply_force(vec)\n",
+    "    mytraj = mdmol.run(100*u.fs)\n",
+    "    for step in mytraj:\n",
+    "        mdmol.energy_model.render_molecule(traj=step)\n",
+    "        canvas.set_positions(step.positions.value_in(u.angstrom))\n",
+    "#     for step in xrange(10):\n",
+    "#         mdmol.run(20 * u.fs)\n",
+    "#         mdmol.energy_model.render_molecule()\n",
+    "#         canvas.set_positions()\n",
     "    mdmol.energy_model.finish_interaction()\n",
     "    canvas.set_positions()\n",
     "    \n",
-    "    mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[931])\n",
+    "    mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
     "    mdmol.calculate()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 15,
    "metadata": {
     "collapsed": false
    },
@@ -223,7 +248,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "7db2a9fab90d40faab7780c03bdda740"
+       "model_id": "80dc1de524234ea98e24cd263cccffe1"
       }
      },
      "metadata": {},
@@ -238,7 +263,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 16,
    "metadata": {
     "collapsed": false
    },
@@ -247,18 +272,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "[0.0, -0.031131941759999997, 0.0]\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 200.0 fs to 220.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 220.0 fs to 240.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 240.0 fs to 260.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 260.0 fs to 280.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 280.0 fs to 300.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 300.0 fs to 320.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 320.0 fs to 340.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 340.0 fs to 360.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 360.0 fs to 380.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 380.0 fs to 400.0 fs\n",
-      "LAMMPS output is captured by PyLammps wrapper\n"
+      "[0.0010676248888888892, 0.017081998222222228, 0.0024021560000000003]\n"
      ]
     }
    ],
@@ -270,29 +284,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 48,
+   "execution_count": 13,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "[-0.15373798400000002, -0.038434496000000005, 0.0]\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1200.0 fs to 1220.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1220.0 fs to 1240.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1240.0 fs to 1260.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1260.0 fs to 1280.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1280.0 fs to 1300.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1300.0 fs to 1320.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1320.0 fs to 1340.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1340.0 fs to 1360.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1360.0 fs to 1380.0 fs\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1380.0 fs to 1400.0 fs\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "\n",
     "\n",
@@ -307,7 +303,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 30,
+   "execution_count": 14,
    "metadata": {
     "collapsed": false
    },
@@ -321,7 +317,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 31,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -358,6 +354,15 @@
    "outputs": [],
    "source": []
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
   {
    "cell_type": "code",
    "execution_count": null,
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 4148cd1..2c96ff9 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -234,9 +234,9 @@ def create_lammps_data(self, tmp_dir):
         #         zlo = min(zlo, atom.z.value_in(u.angstrom))
         #         zhi = max(zhi, atom.z.value_in(u.angstrom))
 
-        datalines += "{0} {1} xlo xhi\r\n".format(-50, 100)
-        datalines += "{0} {1} ylo yhi\r\n".format(-50, 100)
-        datalines += "{0} {1} zlo zhi\r\n".format(-50, 100)
+        datalines += "{0} {1} xlo xhi\r\n".format(-200, 200)
+        datalines += "{0} {1} ylo yhi\r\n".format(-200, 200)
+        datalines += "{0} {1} zlo zhi\r\n".format(-200, 200)
 
         datalines += "\r\n"
 
@@ -415,12 +415,12 @@ def render_molecule(self, traj=None):
             raise ValueError("Can't call reset position before running any interactive simulation!")
 
         self._saved_position = self.mol.positions[self._affected_atom.index].copy()
+        self.mol.positions[self._affected_atom.index] = self._desired_position
 
         if traj is not None:
+            self._saved_position = traj.positions[self._affected_atom.index].copy()
             traj.positions[self._affected_atom.index] = self._desired_position
 
-        self.mol.positions[self._affected_atom.index] = self._desired_position
-
     def finish_interaction(self):
         '''
             When the user is done interacting with the molecule (i.e. lets go of the mouse), 
@@ -430,16 +430,16 @@ def finish_interaction(self):
         '''
         if self._saved_position is None:
             raise ValueError("Can't finish interaction if haven't run any!")
-    
-        self.mol.positions[self._affected_atom.index] = self._saved_position.copy()
+
+        self.mol.positions[self._affected_atom.index] = self._saved_position
 
     def apply_force(self, new_pos):
         '''
             :param new_pos: amount by which we want to change the selected atom's position
             Call this function each time user applies a different force (i.e. move the mouse cursor somewhere else)
         '''
-        pos_vector = new_pos
-        vel_vector = [p / 125 * 1.0 for p in pos_vector]
+        pos_vector = new_pos.value_in(u.angstrom)
+        vel_vector = [p / 150 * 1.0 for p in pos_vector]
         mass = self._affected_atom.mass.value_in(u.amu)
         self._force_vector = [v * abs(v) * mass / 2 for v in vel_vector]
         print self._force_vector
@@ -477,12 +477,15 @@ def prep(self):
         if self._force_vector is not None:
             lmps = self.lammps_system
             force_vector = self._force_vector
-            lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
-                         .format(self.NAME_AFFECTED_ATOM, force_vector[0], force_vector[1], force_vector[2]))
+            # lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
+            #              .format(self.NAME_AFFECTED_ATOM, force_vector[0], force_vector[1], force_vector[2]))
+            lmps.command("fix apply_user_force all addforce {0} {1} {2}".format(force_vector[0],
+                                                                                force_vector[1],
+                                                                                force_vector[2]))
 
         # Dump positions only once throughout the simulation
-        if type(self.mol.integrator) is mdt.integrators.LAMMPSNvt:
-            self.mol.integrator.output_iter = self.mol.integrator.total_iter
+        # if type(self.mol.integrator) is mdt.integrators.LAMMPSNvt:
+        #     self.mol.integrator.output_iter = self.mol.integrator.total_iter
 
         # Reset to chemically stable position before resuming interactive simulation
         if self._saved_position is not None:

From a408c990c864b093db9b6cc53c19decb2fe87dde Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Tue, 14 Feb 2017 12:43:01 -0800
Subject: [PATCH 31/45] Stretch factor for nearby atoms

---
 moldesign-examples/Untitled1.ipynb         | 180 +++++++++------------
 moldesign/integrators/lammps_integrator.py |   3 +-
 moldesign/models/lammps_model.py           |  49 ++++--
 3 files changed, 109 insertions(+), 123 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 62bc394..a8191c3 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -2,22 +2,11 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": 6,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "OpenMM could not be imported; using remote docker container\n",
-      "PDBFixer could not be imported; using remote docker container\n",
-      "PySCF not installed; using remote docker container\n",
-      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "import moldesign as mdt\n",
     "from moldesign import units as u\n",
@@ -26,7 +15,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 7,
    "metadata": {
     "collapsed": false
    },
@@ -39,7 +28,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 8,
    "metadata": {
     "collapsed": false
    },
@@ -50,7 +39,7 @@
        "moldesign.molecules.atoms.Atom"
       ]
      },
-     "execution_count": 3,
+     "execution_count": 8,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -61,7 +50,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
@@ -72,7 +61,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
@@ -83,7 +72,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
@@ -105,7 +94,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "453e171c2af84f10b6c0d12ba698b563"
+       "model_id": "9b4a460fbf08425d92d676a55f4bc91e"
       }
      },
      "metadata": {},
@@ -127,7 +116,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 12,
    "metadata": {
     "collapsed": false
    },
@@ -142,7 +131,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "3f425cc2656d482b92bd5c1e3deaf0f2"
+       "model_id": "649a0d59fc434218b6d249e114fbe223"
       }
      },
      "metadata": {},
@@ -156,7 +145,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 13,
    "metadata": {
     "collapsed": false
    },
@@ -167,7 +156,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 14,
    "metadata": {
     "collapsed": false
    },
@@ -178,77 +167,64 @@
      "text": [
       "LAMMPS output is captured by PyLammps wrapper\n"
      ]
-    },
-    {
-     "data": {
-      "text/plain": [
-       "MolecularProperties({'positions': , 'potential_energy': , 'forces': })"
-      ]
-     },
-     "execution_count": 10,
-     "metadata": {},
-     "output_type": "execute_result"
     }
    ],
    "source": [
-    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
+    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[657])\n",
     "mdmol.calculate()\n",
     "mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
-    "                     temperature=300.0*u.kelvin, frame_interval=20.0*u.fs)"
+    "                     temperature=300.0*u.kelvin, frame_interval=40.0*u.fs)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 15,
    "metadata": {
     "collapsed": true
    },
    "outputs": [],
    "source": [
-    "def apply_user_force(x=0.0, y=-10.0, z=0.0):\n",
+    "def apply_user_force(x, y, z):\n",
     "    vec = [x, y, z]\n",
     "    if all(v==0.0 for v in vec):\n",
     "        return;\n",
     "    vec = vec * u.angstrom\n",
     "    mdmol.energy_model.apply_force(vec)\n",
-    "    mytraj = mdmol.run(100*u.fs)\n",
+    "    mytraj = mdmol.run(200*u.fs)\n",
+    "    \n",
     "    for step in mytraj:\n",
     "        mdmol.energy_model.render_molecule(traj=step)\n",
     "        canvas.set_positions(step.positions.value_in(u.angstrom))\n",
-    "#     for step in xrange(10):\n",
-    "#         mdmol.run(20 * u.fs)\n",
+    "#     for step in xrange(5):\n",
+    "#         mdmol.run(50 * u.fs)\n",
     "#         mdmol.energy_model.render_molecule()\n",
     "#         canvas.set_positions()\n",
+    "    \n",
     "    mdmol.energy_model.finish_interaction()\n",
     "    canvas.set_positions()\n",
     "    \n",
-    "    mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=rs.selected_atoms[0])\n",
-    "    mdmol.calculate()"
+    "#     mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[657])\n",
+    "#     mdmol.calculate()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 16,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "80dc1de524234ea98e24cd263cccffe1"
+       "model_id": "3ebf84c1f7f24b48bd1e3f6f67cbaa15"
       }
      },
      "metadata": {},
@@ -263,7 +239,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 17,
    "metadata": {
     "collapsed": false
    },
@@ -272,66 +248,70 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "[0.0010676248888888892, 0.017081998222222228, 0.0024021560000000003]\n"
+      "[0.42704995555555558, 0.1067624888888889, 0.1067624888888889]\n",
+      "About to run\n",
+      "\n",
+      "Done\n",
+      "\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 400.0 fs to 600.0 fs\n"
+     ]
+    },
+    {
+     "ename": "AttributeError",
+     "evalue": "'LAMMPSInteractive' object has no attribute '_saved_position'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mAttributeError\u001b[0m                            Traceback (most recent call last)",
+      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/ipywidgets/widgets/interaction.pyc\u001b[0m in \u001b[0;36mupdate\u001b[0;34m(self, *args)\u001b[0m\n\u001b[1;32m    214\u001b[0m                 \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mclear_output\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    215\u001b[0m                     \u001b[0mclear_output\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mwait\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mTrue\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 216\u001b[0;31m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mresult\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mf\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m**\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    217\u001b[0m                 \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mresult\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    218\u001b[0m                     \u001b[0mdisplay\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mresult\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m\u001b[0m in \u001b[0;36mapply_user_force\u001b[0;34m(x, y, z)\u001b[0m\n\u001b[1;32m     15\u001b[0m \u001b[0;31m#         canvas.set_positions()\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     16\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 17\u001b[0;31m     \u001b[0mmdmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0menergy_model\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfinish_interaction\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     18\u001b[0m     \u001b[0mcanvas\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_positions\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     19\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/models/lammps_model.py\u001b[0m in \u001b[0;36mfinish_interaction\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    445\u001b[0m             \u001b[0;32mraise\u001b[0m \u001b[0mValueError\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"Can't finish interaction if haven't run any!\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    446\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 447\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mpositions\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_affected_atom\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mindex\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_saved_position\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    448\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    449\u001b[0m     \u001b[0;32mdef\u001b[0m \u001b[0mapply_force\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mnew_pos\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;31mAttributeError\u001b[0m: 'LAMMPSInteractive' object has no attribute '_saved_position'"
+     ]
+    },
+    {
+     "ename": "AttributeError",
+     "evalue": "'LAMMPSInteractive' object has no attribute '_saved_position'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mAttributeError\u001b[0m                            Traceback (most recent call last)",
+      "\u001b[0;32m\u001b[0m in \u001b[0;36mapply_user_force\u001b[0;34m(x, y, z)\u001b[0m\n\u001b[1;32m     15\u001b[0m \u001b[0;31m#         canvas.set_positions()\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     16\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 17\u001b[0;31m     \u001b[0mmdmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0menergy_model\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfinish_interaction\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     18\u001b[0m     \u001b[0mcanvas\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_positions\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     19\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/models/lammps_model.py\u001b[0m in \u001b[0;36mfinish_interaction\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    445\u001b[0m             \u001b[0;32mraise\u001b[0m \u001b[0mValueError\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"Can't finish interaction if haven't run any!\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    446\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 447\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mpositions\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_affected_atom\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mindex\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_saved_position\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    448\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    449\u001b[0m     \u001b[0;32mdef\u001b[0m \u001b[0mapply_force\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mnew_pos\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;31mAttributeError\u001b[0m: 'LAMMPSInteractive' object has no attribute '_saved_position'"
      ]
     }
    ],
    "source": [
-    "ipy.interact(apply_user_force, x=ipy.FloatSlider(min=-10.0, max=10.0, step=1.0, continuous_update=False),\n",
-    "            y=ipy.FloatSlider(min=-10.0, max=10.0, step=1.0, continuous_update=False),\n",
-    "            z=ipy.FloatSlider(min=-10.0, max=10.0, step=1.0, continuous_update=False))"
+    "from ipywidgets import interact, interactive, fixed\n",
+    "interact(apply_user_force, x=ipy.FloatSlider(min=-30.0, max=30.0, step=10.0, continuous_update=False),\n",
+    "            y=ipy.FloatSlider(min=-30.0, max=30.0, step=10.0, continuous_update=False),\n",
+    "            z=ipy.FloatSlider(min=-30.0, max=30.0, step=10.0, continuous_update=False))"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "\n",
-    "\n",
-    "# mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
-    "#                      temperature=300.0*u.kelvin, frame_interval=10.0*u.fs)\n",
-    "# mdmol.energy_model.apply_force([10.0, 0.0, 0.0])\n",
-    "# my_traj = mdmol.run(200 * u.fs)\n",
-    "\n",
-    "# canvas.stick()\n",
-    "# canvas"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
-   "source": [
-    "# for traj in my_traj:\n",
-    "#     mdmol.energy_model.render_molecule(traj)\n",
-    "#     canvas.set_positions(positions=traj.positions.value_in(u.angstrom))\n",
-    "    \n"
-   ]
+   "source": []
   },
   {
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": false
+    "collapsed": true
    },
    "outputs": [],
-   "source": [
-    "# mdmol.energy_model.finish_interaction()\n",
-    "# canvas.set_positions()"
-   ]
+   "source": []
   },
   {
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": false
+    "collapsed": true
    },
    "outputs": [],
    "source": []
@@ -378,18 +358,6 @@
    "display_name": "Python 2",
    "language": "python",
    "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.13"
   }
  },
  "nbformat": 4,
diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
index 9971ccc..877f207 100644
--- a/moldesign/integrators/lammps_integrator.py
+++ b/moldesign/integrators/lammps_integrator.py
@@ -98,7 +98,9 @@ def run(self, run_for):
         lmps.command("dump_modify {0} sort id".format(self.NAME_RESULT))
 
         # run simulation
+        print "About to run\r\n"
         lmps.run(self.total_iter, "post no")
+        print "Done\r\n"
 
         # Reset lammps system by undumping and unfixing
         for dmp in lmps.dumps:
@@ -116,7 +118,6 @@ def run(self, run_for):
         if self.total_iter > self.output_iter:
             self.traj = Trajectory(self.mol, unit_system=self._model.unit_system)
             self.mol.calculate()
-
         # Dynamics loop
         for istep in xrange(self.total_iter/self.output_iter):
             # Start reading from index 1 since the first round of positions/vectors 
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 2c96ff9..3a1e4c4 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -373,6 +373,8 @@ def create_lammps_data(self, tmp_dir):
 @exports
 class LAMMPSInteractive(EnergyModelBase):
     NAME_AFFECTED_ATOM = "affected_atom"
+    NAME_NEARBY_ATOMS = "nearby_atoms"
+
     PARAMETERS = [
         mdt.parameters.Parameter(
             'affected_atom', 'Atom affected by user\'s interaction', type=mdt.molecules.Atom, default=None)]
@@ -386,8 +388,9 @@ def __init__(self, **kwargs):
         self._affected_atom = None
         self._force_vector = None
         self._initial_position = None
-        self._saved_position = None
+        self._saved_positions = None
         self._desired_position = None
+        self._stretch_factor = None
 
         self.lammps_system = None   # LAMMPS object for this molecule
         self.hbond_group = None
@@ -414,13 +417,23 @@ def render_molecule(self, traj=None):
         if self._desired_position is None:
             raise ValueError("Can't call reset position before running any interactive simulation!")
 
-        self._saved_position = self.mol.positions[self._affected_atom.index].copy()
+        # for i in xrange(10):
+        self._saved_positions = self.mol.positions[self._affected_atom.index].copy()
         self.mol.positions[self._affected_atom.index] = self._desired_position
 
         if traj is not None:
-            self._saved_position = traj.positions[self._affected_atom.index].copy()
+            self._saved_positions = traj.positions[self._affected_atom.index].copy()
             traj.positions[self._affected_atom.index] = self._desired_position
 
+        # render appropriate positions affected atom + nearby atoms
+        for i in xrange(10):
+            self.mol.positions[self._affected_atom.index - (i + 1)] += self._stretch_factor.copy()
+            self.mol.positions[self._affected_atom.index + (i + 1)] += self._stretch_factor.copy()
+
+            if traj is not None:
+                traj.positions[self._affected_atom.index - (i + 1)] += self._stretch_factor.copy()
+                traj.positions[self._affected_atom.index + (i + 1)] += self._stretch_factor.copy()
+
     def finish_interaction(self):
         '''
             When the user is done interacting with the molecule (i.e. lets go of the mouse), 
@@ -428,10 +441,10 @@ def finish_interaction(self):
 
             Prior to next interaction, reset the model
         '''
-        if self._saved_position is None:
+        if self._saved_positions is None:
             raise ValueError("Can't finish interaction if haven't run any!")
 
-        self.mol.positions[self._affected_atom.index] = self._saved_position
+        self.mol.positions[self._affected_atom.index] = self._saved_positions
 
     def apply_force(self, new_pos):
         '''
@@ -439,11 +452,13 @@ def apply_force(self, new_pos):
             Call this function each time user applies a different force (i.e. move the mouse cursor somewhere else)
         '''
         pos_vector = new_pos.value_in(u.angstrom)
-        vel_vector = [p / 150 * 1.0 for p in pos_vector]
+        pointer_vector = [10 * p / abs(p) if p != 0.0 else p for p in pos_vector]
+        vel_vector = [p / 75 * 1.0 for p in pos_vector]
         mass = self._affected_atom.mass.value_in(u.amu)
         self._force_vector = [v * abs(v) * mass / 2 for v in vel_vector]
-        print self._force_vector
-        self._desired_position = self._initial_position + (pos_vector * u.angstrom)
+        # self._force_vector = [p / 10 if p != 0.0 else p for p in pos_vector]
+        self._desired_position = self._initial_position + (pointer_vector * u.angstrom)
+        self._stretch_factor = [p / 3 for p in pointer_vector] * u.angstrom
 
     def prep(self):
         """
@@ -466,7 +481,7 @@ def prep(self):
             lmps = self.lammps_system
             self._affected_atom = self.params.affected_atom
             self._initial_position = self.mol.positions[self._affected_atom.index].copy()
-            group_atom = "group {0} id {1}".format(self.NAME_AFFECTED_ATOM, self._affected_atom.index + 1)
+            group_atom = "group {0} id {1}:{2}".format(self.NAME_AFFECTED_ATOM, self._affected_atom.index-9, self._affected_atom.index+11)
             lmps.command(group_atom.rstrip())
 
             # Get settings from lammps model
@@ -477,19 +492,21 @@ def prep(self):
         if self._force_vector is not None:
             lmps = self.lammps_system
             force_vector = self._force_vector
-            # lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
-            #              .format(self.NAME_AFFECTED_ATOM, force_vector[0], force_vector[1], force_vector[2]))
-            lmps.command("fix apply_user_force all addforce {0} {1} {2}".format(force_vector[0],
-                                                                                force_vector[1],
-                                                                                force_vector[2]))
+            print force_vector
+            lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
+                         .format(self.NAME_AFFECTED_ATOM, force_vector[0], force_vector[1], force_vector[2]))
+
+            # lmps.command("fix apply_user_force all addforce {0} {1} {2}".format(force_vector[0],
+            #                                                                     force_vector[1],
+            #                                                                     force_vector[2]))
 
         # Dump positions only once throughout the simulation
         # if type(self.mol.integrator) is mdt.integrators.LAMMPSNvt:
         #     self.mol.integrator.output_iter = self.mol.integrator.total_iter
 
         # Reset to chemically stable position before resuming interactive simulation
-        if self._saved_position is not None:
-            self.mol.positions[self._affected_atom.index] = self._saved_position
+        if self._saved_positions is not None:
+            self.mol.positions[self._affected_atom.index] = self._saved_positions
 
         self._prepped = True
 

From 75660478e5f1009a72696dad0172909518a42813 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Tue, 14 Feb 2017 14:20:17 -0800
Subject: [PATCH 32/45] Removed print that was used for debugging

---
 moldesign/integrators/lammps_integrator.py | 2 --
 1 file changed, 2 deletions(-)

diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
index 877f207..e730d49 100644
--- a/moldesign/integrators/lammps_integrator.py
+++ b/moldesign/integrators/lammps_integrator.py
@@ -98,9 +98,7 @@ def run(self, run_for):
         lmps.command("dump_modify {0} sort id".format(self.NAME_RESULT))
 
         # run simulation
-        print "About to run\r\n"
         lmps.run(self.total_iter, "post no")
-        print "Done\r\n"
 
         # Reset lammps system by undumping and unfixing
         for dmp in lmps.dumps:

From c994e547d9452d7dc6b81159e9d180effa6fe84a Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Tue, 14 Feb 2017 14:23:14 -0800
Subject: [PATCH 33/45] Modified model for better visual effects

---
 moldesign-examples/Untitled1.ipynb | 96 ++++++++++++++----------------
 moldesign/models/lammps_model.py   | 63 +++++++++++---------
 2 files changed, 81 insertions(+), 78 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index a8191c3..130d9ef 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -2,11 +2,22 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 1,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "OpenMM could not be imported; using remote docker container\n",
+      "PDBFixer could not be imported; using remote docker container\n",
+      "PySCF not installed; using remote docker container\n",
+      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
+     ]
+    }
+   ],
    "source": [
     "import moldesign as mdt\n",
     "from moldesign import units as u\n",
@@ -15,7 +26,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 2,
    "metadata": {
     "collapsed": false
    },
@@ -28,7 +39,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 3,
    "metadata": {
     "collapsed": false
    },
@@ -39,7 +50,7 @@
        "moldesign.molecules.atoms.Atom"
       ]
      },
-     "execution_count": 8,
+     "execution_count": 3,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -50,7 +61,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 4,
    "metadata": {
     "collapsed": false
    },
@@ -61,7 +72,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 5,
    "metadata": {
     "collapsed": false
    },
@@ -72,7 +83,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 6,
    "metadata": {
     "collapsed": false
    },
@@ -94,7 +105,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "9b4a460fbf08425d92d676a55f4bc91e"
+       "model_id": "733dc319333c41feaf955205237434c9"
       }
      },
      "metadata": {},
@@ -116,7 +127,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 7,
    "metadata": {
     "collapsed": false
    },
@@ -131,7 +142,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "649a0d59fc434218b6d249e114fbe223"
+       "model_id": "1951bc0be6d84c3d9597aacc23967619"
       }
      },
      "metadata": {},
@@ -145,7 +156,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 8,
    "metadata": {
     "collapsed": false
    },
@@ -156,7 +167,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
@@ -178,7 +189,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 10,
    "metadata": {
     "collapsed": true
    },
@@ -209,7 +220,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
@@ -224,7 +235,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "3ebf84c1f7f24b48bd1e3f6f67cbaa15"
+       "model_id": "6baf80ec8da14f4ab86767320b0af9c6"
       }
      },
      "metadata": {},
@@ -239,7 +250,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 12,
    "metadata": {
     "collapsed": false
    },
@@ -248,45 +259,16 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "[0.42704995555555558, 0.1067624888888889, 0.1067624888888889]\n",
-      "About to run\n",
-      "\n",
-      "Done\n",
-      "\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 400.0 fs to 600.0 fs\n"
-     ]
-    },
-    {
-     "ename": "AttributeError",
-     "evalue": "'LAMMPSInteractive' object has no attribute '_saved_position'",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mAttributeError\u001b[0m                            Traceback (most recent call last)",
-      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/ipywidgets/widgets/interaction.pyc\u001b[0m in \u001b[0;36mupdate\u001b[0;34m(self, *args)\u001b[0m\n\u001b[1;32m    214\u001b[0m                 \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mclear_output\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    215\u001b[0m                     \u001b[0mclear_output\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mwait\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mTrue\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 216\u001b[0;31m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mresult\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mf\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m**\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    217\u001b[0m                 \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mresult\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    218\u001b[0m                     \u001b[0mdisplay\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mresult\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m\u001b[0m in \u001b[0;36mapply_user_force\u001b[0;34m(x, y, z)\u001b[0m\n\u001b[1;32m     15\u001b[0m \u001b[0;31m#         canvas.set_positions()\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     16\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 17\u001b[0;31m     \u001b[0mmdmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0menergy_model\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfinish_interaction\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     18\u001b[0m     \u001b[0mcanvas\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_positions\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     19\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/models/lammps_model.py\u001b[0m in \u001b[0;36mfinish_interaction\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    445\u001b[0m             \u001b[0;32mraise\u001b[0m \u001b[0mValueError\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"Can't finish interaction if haven't run any!\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    446\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 447\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mpositions\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_affected_atom\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mindex\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_saved_position\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    448\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    449\u001b[0m     \u001b[0;32mdef\u001b[0m \u001b[0mapply_force\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mnew_pos\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;31mAttributeError\u001b[0m: 'LAMMPSInteractive' object has no attribute '_saved_position'"
-     ]
-    },
-    {
-     "ename": "AttributeError",
-     "evalue": "'LAMMPSInteractive' object has no attribute '_saved_position'",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mAttributeError\u001b[0m                            Traceback (most recent call last)",
-      "\u001b[0;32m\u001b[0m in \u001b[0;36mapply_user_force\u001b[0;34m(x, y, z)\u001b[0m\n\u001b[1;32m     15\u001b[0m \u001b[0;31m#         canvas.set_positions()\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     16\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 17\u001b[0;31m     \u001b[0mmdmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0menergy_model\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfinish_interaction\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     18\u001b[0m     \u001b[0mcanvas\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_positions\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     19\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/models/lammps_model.py\u001b[0m in \u001b[0;36mfinish_interaction\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    445\u001b[0m             \u001b[0;32mraise\u001b[0m \u001b[0mValueError\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"Can't finish interaction if haven't run any!\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    446\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 447\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mpositions\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_affected_atom\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mindex\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_saved_position\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    448\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    449\u001b[0m     \u001b[0;32mdef\u001b[0m \u001b[0mapply_force\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mnew_pos\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;31mAttributeError\u001b[0m: 'LAMMPSInteractive' object has no attribute '_saved_position'"
+      "[0.56855763313609475, 0.56855763313609475, -0.56855763313609475]\n",
+      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1000.0 fs to 1200.0 fs\n"
      ]
     }
    ],
    "source": [
     "from ipywidgets import interact, interactive, fixed\n",
-    "interact(apply_user_force, x=ipy.FloatSlider(min=-30.0, max=30.0, step=10.0, continuous_update=False),\n",
-    "            y=ipy.FloatSlider(min=-30.0, max=30.0, step=10.0, continuous_update=False),\n",
-    "            z=ipy.FloatSlider(min=-30.0, max=30.0, step=10.0, continuous_update=False))"
+    "interact(apply_user_force, x=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False),\n",
+    "            y=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False),\n",
+    "            z=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False))"
    ]
   },
   {
@@ -358,6 +340,18 @@
    "display_name": "Python 2",
    "language": "python",
    "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.13"
   }
  },
  "nbformat": 4,
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 3a1e4c4..2f4be19 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -372,8 +372,9 @@ def create_lammps_data(self, tmp_dir):
 
 @exports
 class LAMMPSInteractive(EnergyModelBase):
-    NAME_AFFECTED_ATOM = "affected_atom"
+    NAME_AFFECTED_ATOMS = "affected_atom"
     NAME_NEARBY_ATOMS = "nearby_atoms"
+    NUM_AFFECTED_RADIUS = 5
 
     PARAMETERS = [
         mdt.parameters.Parameter(
@@ -385,12 +386,12 @@ def __init__(self, **kwargs):
         self._potential_model = None
         self._calculated_properties = None
 
-        self._affected_atom = None
-        self._force_vector = None
-        self._initial_position = None
-        self._saved_positions = None
-        self._desired_position = None
-        self._stretch_factor = None
+        self._affected_atom = None  # atom that the user is directly interacting with
+        self._force_vector = None   # force that acts on the molecule
+        self._initial_position = None   # initial position of atom that the user is interacting with
+        self._saved_positions = []  # Saved positions of the affected atom and its nearby atoms
+        self._desired_position = None   # desired position of the affected atom
+        self._stretch_factor = None     # stretch factor of the affected atom's neighbor atoms due to indirect force
 
         self.lammps_system = None   # LAMMPS object for this molecule
         self.hbond_group = None
@@ -417,16 +418,20 @@ def render_molecule(self, traj=None):
         if self._desired_position is None:
             raise ValueError("Can't call reset position before running any interactive simulation!")
 
-        # for i in xrange(10):
-        self._saved_positions = self.mol.positions[self._affected_atom.index].copy()
-        self.mol.positions[self._affected_atom.index] = self._desired_position
+        # Save positions after simulation
+        for idx in range(0, self.NUM_AFFECTED_RADIUS*2+1):
+            nearby_atom_pos = self.mol.positions[self._affected_atom.index - self.NUM_AFFECTED_RADIUS + idx].copy()
+            if traj is not None:
+                nearby_atom_pos = traj.positions[self._affected_atom.index - self.NUM_AFFECTED_RADIUS + idx].copy()
 
+            self._saved_positions.insert(idx, nearby_atom_pos)
+
+        # render appropriate positions to affected atom + nearby atoms
+        self.mol.positions[self._affected_atom.index] = self._desired_position
         if traj is not None:
-            self._saved_positions = traj.positions[self._affected_atom.index].copy()
             traj.positions[self._affected_atom.index] = self._desired_position
 
-        # render appropriate positions affected atom + nearby atoms
-        for i in xrange(10):
+        for i in xrange(self.NUM_AFFECTED_RADIUS):
             self.mol.positions[self._affected_atom.index - (i + 1)] += self._stretch_factor.copy()
             self.mol.positions[self._affected_atom.index + (i + 1)] += self._stretch_factor.copy()
 
@@ -444,7 +449,10 @@ def finish_interaction(self):
         if self._saved_positions is None:
             raise ValueError("Can't finish interaction if haven't run any!")
 
-        self.mol.positions[self._affected_atom.index] = self._saved_positions
+        # Save positions after simulation
+        for idx in range(0, self.NUM_AFFECTED_RADIUS*2+1):
+            saved_pos = self._saved_positions[idx];
+            self.mol.positions[self._affected_atom.index - self.NUM_AFFECTED_RADIUS + idx] = saved_pos
 
     def apply_force(self, new_pos):
         '''
@@ -453,12 +461,11 @@ def apply_force(self, new_pos):
         '''
         pos_vector = new_pos.value_in(u.angstrom)
         pointer_vector = [10 * p / abs(p) if p != 0.0 else p for p in pos_vector]
-        vel_vector = [p / 75 * 1.0 for p in pos_vector]
+        vel_vector = [p / 65 * 1.0 for p in pos_vector]
         mass = self._affected_atom.mass.value_in(u.amu)
         self._force_vector = [v * abs(v) * mass / 2 for v in vel_vector]
-        # self._force_vector = [p / 10 if p != 0.0 else p for p in pos_vector]
         self._desired_position = self._initial_position + (pointer_vector * u.angstrom)
-        self._stretch_factor = [p / 3 for p in pointer_vector] * u.angstrom
+        self._stretch_factor = [p / 2 for p in pointer_vector] * u.angstrom
 
     def prep(self):
         """
@@ -481,7 +488,9 @@ def prep(self):
             lmps = self.lammps_system
             self._affected_atom = self.params.affected_atom
             self._initial_position = self.mol.positions[self._affected_atom.index].copy()
-            group_atom = "group {0} id {1}:{2}".format(self.NAME_AFFECTED_ATOM, self._affected_atom.index-9, self._affected_atom.index+11)
+            group_atom = "group {0} id {1}:{2}".format(self.NAME_AFFECTED_ATOMS,
+                                                       self._affected_atom.index - self.NUM_AFFECTED_RADIUS + 1,
+                                                       self._affected_atom.index + self.NUM_AFFECTED_RADIUS + 1)
             lmps.command(group_atom.rstrip())
 
             # Get settings from lammps model
@@ -493,20 +502,20 @@ def prep(self):
             lmps = self.lammps_system
             force_vector = self._force_vector
             print force_vector
-            lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
-                         .format(self.NAME_AFFECTED_ATOM, force_vector[0], force_vector[1], force_vector[2]))
+            # lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
+            #              .format(self.NAME_AFFECTED_ATOMS, force_vector[0], force_vector[1], force_vector[2]))
 
-            # lmps.command("fix apply_user_force all addforce {0} {1} {2}".format(force_vector[0],
-            #                                                                     force_vector[1],
-            #                                                                     force_vector[2]))
+            lmps.command("fix apply_user_force all addforce {0} {1} {2}".format(force_vector[0],
+                                                                                force_vector[1],
+                                                                                force_vector[2]))
 
         # Dump positions only once throughout the simulation
-        # if type(self.mol.integrator) is mdt.integrators.LAMMPSNvt:
-        #     self.mol.integrator.output_iter = self.mol.integrator.total_iter
 
         # Reset to chemically stable position before resuming interactive simulation
-        if self._saved_positions is not None:
-            self.mol.positions[self._affected_atom.index] = self._saved_positions
+        if self._saved_positions:
+            for idx in range(0, self.NUM_AFFECTED_RADIUS*2+1):
+                saved_pos = self._saved_positions[idx]
+                self.mol.positions[self._affected_atom.index - self.NUM_AFFECTED_RADIUS + idx] = saved_pos
 
         self._prepped = True
 

From 9b1118d1106129fdcd8760a58dc32e71f5e33d41 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Fri, 17 Feb 2017 10:42:57 -0800
Subject: [PATCH 34/45] Fixed model

---
 moldesign/models/lammps_model.py | 32 +++++++++++++-------------------
 1 file changed, 13 insertions(+), 19 deletions(-)

diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 2f4be19..4f2f1a1 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -127,7 +127,14 @@ def _create_system(self):
         # create temporary file system
         tmpdir = tempfile.mkdtemp()
         saved_umask = os.umask(0077)
-        dataPath = self.create_lammps_data(tmpdir)
+        fromatted_data = self.format_lammps_data()
+
+        # Create temperary data file
+        predictable_filename = 'data.lammps_mol'
+        data_path = os.path.join(tmpdir, predictable_filename)
+
+        with open(data_path, "w") as lammps_data:
+            lammps_data.write(fromatted_data)
 
         pylmp.command("units real")
         pylmp.command("dimension 3")
@@ -138,13 +145,13 @@ def _create_system(self):
         pylmp.command("dihedral_style harmonic")
         pylmp.command("improper_style harmonic")
         pylmp.command("kspace_style pppm 0.0001")
-        pylmp.command("read_data " + dataPath)
+        pylmp.command("read_data " + data_path)
 
         pylmp.command("neighbor    2.0 bin")
         # pylmp.command("neigh_modify    delay 5")
 
         # securely remove temporary filesystem
-        os.remove(dataPath)
+        os.remove(data_path)
         os.umask(saved_umask)
         os.rmdir(tmpdir)
 
@@ -171,23 +178,15 @@ def _create_system(self):
 
     # See http://parmed.github.io/ParmEd/html/index.html for ParmEd units
     
-    def create_lammps_data(self, tmp_dir):
+    def format_lammps_data(self):
         """
-        Create a data. file that contains all necessary information regarding the molecule
-        in order to create the appropirate LAMMPS system for it
-        
-        Arguments:
-            tmpdir: temporary directory to store the data file
+        Parse molecule and force fields info to generate a formatted data
 
         """    
         # Create parmed object
         self.mol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')
         parmedmol = med.load_file('/tmp/tmp.prmtop')
 
-        # Create temperary data file
-        predictable_filename = 'data.lammps_mol'
-        path = os.path.join(tmp_dir, predictable_filename)
-
         datalines =  ""
         datalines += "LAMMPS Description\r\n\r\n"
         datalines += "{0} atoms\r\n".format(len(parmedmol.atoms))
@@ -363,12 +362,7 @@ def create_lammps_data(self, tmp_dir):
             
             datalines += "\r\n"
 
-        with open(path, "w") as lammps_data:   
-            lammps_data.write(datalines)
-        
-        # print datalines
-
-        return path
+        return datalines
 
 @exports
 class LAMMPSInteractive(EnergyModelBase):

From 0f5e422274ced5d42b1b36d9554ca59dc31fb7d2 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Fri, 17 Feb 2017 20:07:18 -0800
Subject: [PATCH 35/45] Modified for web assembly usage

---
 moldesign-examples/Untitled1.ipynb | 9862 +++++++++++++++++++++++++++-
 moldesign/models/lammps_model.py   |   34 +-
 2 files changed, 9866 insertions(+), 30 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 130d9ef..4286d82 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -56,7 +56,7 @@
     }
    ],
    "source": [
-    "mdt.Atom"
+    "mdt.Atom\n"
    ]
   },
   {
@@ -95,17 +95,10 @@
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "733dc319333c41feaf955205237434c9"
+       "model_id": "967b76f58944416ba07cd68c40dd85d9"
       }
      },
      "metadata": {},
@@ -121,7 +114,7 @@
    ],
    "source": [
     "mdmol = mdt.assign_forcefield(mol)\n",
-    "\n",
+    "atom = mdmol.atoms[13]\n",
     "print \"Done parameterizing\""
    ]
   },
@@ -132,17 +125,10 @@
     "collapsed": false
    },
    "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "1951bc0be6d84c3d9597aacc23967619"
+       "model_id": "83e9d053356b4dfd974555a684daa766"
       }
      },
      "metadata": {},
@@ -176,7 +162,9843 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n"
+      "LAMMPS output is captured by PyLammps wrapper\n",
+      "LAMMPS Description\n",
+      "\n",
+      "1013 atoms\n",
+      "1024 bonds\n",
+      "1862 angles\n",
+      "4484 dihedrals\n",
+      "0 impropers\n",
+      "\n",
+      "14 atom types\n",
+      "60 bond types\n",
+      "140 angle types\n",
+      "163 dihedral types\n",
+      "\n",
+      "-200 200 xlo xhi\n",
+      "-200 200 ylo yhi\n",
+      "-200 200 zlo zhi\n",
+      "\n",
+      "Masses\n",
+      "\n",
+      "1 14.01\n",
+      "2 1.008\n",
+      "3 12.01\n",
+      "4 1.008\n",
+      "5 1.008\n",
+      "6 12.01\n",
+      "7 16.0\n",
+      "8 1.008\n",
+      "9 16.0\n",
+      "10 1.008\n",
+      "11 1.008\n",
+      "12 1.008\n",
+      "13 1.008\n",
+      "14 32.06\n",
+      "\n",
+      "Pair Coeffs\n",
+      "\n",
+      "1 0.169999999918 3.24999852403 0.169999999918 3.24999852403\n",
+      "2 0.0157000000042 1.06907846172 0.0157000000042 1.06907846172\n",
+      "3 0.109399999916 3.39966950845 0.109399999916 3.39966950845\n",
+      "4 0.0157000000627 1.95997717901 0.0157000000627 1.95997717901\n",
+      "5 0.0157000000262 2.64953278726 0.0157000000262 2.64953278726\n",
+      "6 0.0860000001284 3.39966950794 0.0860000001284 3.39966950794\n",
+      "7 0.209999999842 2.95992190164 0.209999999842 2.95992190164\n",
+      "8 0.0157000000985 2.47135304264 0.0157000000985 2.47135304264\n",
+      "9 0.210400000249 3.06647338746 0.210400000249 3.06647338746\n",
+      "10 0 0.0 0 0.0\n",
+      "11 0.0150000000642 2.59964245874 0.0150000000642 2.59964245874\n",
+      "12 0.0150000000333 2.42146271546 0.0150000000333 2.42146271546\n",
+      "13 0.0149999999915 2.51055258758 0.0149999999915 2.51055258758\n",
+      "14 0.25 3.56359487256 0.25 3.56359487256\n",
+      "\n",
+      "Bond Coeffs\n",
+      "\n",
+      "1 570.0 1.229\n",
+      "2 490.0 1.335\n",
+      "3 340.0 1.09\n",
+      "4 340.0 1.09\n",
+      "5 310.0 1.526\n",
+      "6 340.0 1.09\n",
+      "7 310.0 1.526\n",
+      "8 340.0 1.09\n",
+      "9 310.0 1.526\n",
+      "10 317.0 1.522\n",
+      "11 434.0 1.01\n",
+      "12 367.0 1.471\n",
+      "13 656.0 1.25\n",
+      "14 317.0 1.522\n",
+      "15 310.0 1.526\n",
+      "16 340.0 1.09\n",
+      "17 434.0 1.01\n",
+      "18 337.0 1.449\n",
+      "19 553.0 0.96\n",
+      "20 340.0 1.09\n",
+      "21 320.0 1.41\n",
+      "22 310.0 1.526\n",
+      "23 367.0 1.08\n",
+      "24 469.0 1.4\n",
+      "25 317.0 1.51\n",
+      "26 310.0 1.526\n",
+      "27 310.0 1.526\n",
+      "28 340.0 1.09\n",
+      "29 337.0 1.449\n",
+      "30 317.0 1.522\n",
+      "31 434.0 1.01\n",
+      "32 481.0 1.34\n",
+      "33 340.0 1.09\n",
+      "34 337.0 1.463\n",
+      "35 340.0 1.09\n",
+      "36 310.0 1.526\n",
+      "37 310.0 1.526\n",
+      "38 340.0 1.09\n",
+      "39 320.0 1.41\n",
+      "40 340.0 1.09\n",
+      "41 367.0 1.471\n",
+      "42 367.0 1.08\n",
+      "43 434.0 1.01\n",
+      "44 427.0 1.381\n",
+      "45 367.0 1.08\n",
+      "46 477.0 1.343\n",
+      "47 488.0 1.335\n",
+      "48 410.0 1.394\n",
+      "49 518.0 1.371\n",
+      "50 317.0 1.504\n",
+      "51 227.0 1.81\n",
+      "52 227.0 1.81\n",
+      "53 469.0 1.404\n",
+      "54 469.0 1.4\n",
+      "55 447.0 1.419\n",
+      "56 428.0 1.38\n",
+      "57 546.0 1.352\n",
+      "58 388.0 1.459\n",
+      "59 317.0 1.495\n",
+      "60 656.0 1.25\n",
+      "\n",
+      "Angle Coeffs\n",
+      "\n",
+      "1 80.0 122.900052672\n",
+      "2 50.0 120.000051429\n",
+      "3 50.0 121.900052243\n",
+      "4 35.0 109.500046929\n",
+      "5 40.0 109.500046929\n",
+      "6 50.0 109.500046929\n",
+      "7 50.0 109.500046929\n",
+      "8 50.0 109.500046929\n",
+      "9 35.0 109.500046929\n",
+      "10 63.0 111.100047615\n",
+      "11 50.0 109.500046929\n",
+      "12 40.0 109.500046929\n",
+      "13 50.0 109.500046929\n",
+      "14 50.0 109.500046929\n",
+      "15 50.0 109.500046929\n",
+      "16 40.0 109.500046929\n",
+      "17 80.0 120.400051601\n",
+      "18 70.0 116.600049972\n",
+      "19 50.0 109.500046929\n",
+      "20 35.0 109.500046929\n",
+      "21 50.0 109.500046929\n",
+      "22 80.0 111.200047658\n",
+      "23 80.0 111.200047658\n",
+      "24 80.0 126.000054001\n",
+      "25 50.0 109.500046929\n",
+      "26 70.0 117.000050143\n",
+      "27 50.0 109.500046929\n",
+      "28 63.0 111.100047615\n",
+      "29 50.0 109.500046929\n",
+      "30 50.0 109.500046929\n",
+      "31 40.0 109.500046929\n",
+      "32 50.0 118.040050474\n",
+      "33 50.0 109.500046929\n",
+      "34 80.0 109.700047015\n",
+      "35 63.0 110.100047186\n",
+      "36 50.0 109.500046929\n",
+      "37 50.0 109.500046929\n",
+      "38 50.0 109.500046929\n",
+      "39 63.0 111.100047615\n",
+      "40 55.0 108.5000465\n",
+      "41 50.0 109.500046929\n",
+      "42 50.0 109.500046929\n",
+      "43 40.0 109.500046929\n",
+      "44 50.0 109.500046929\n",
+      "45 80.0 109.700047015\n",
+      "46 50.0 121.900052243\n",
+      "47 50.0 120.000051429\n",
+      "48 63.0 120.000051429\n",
+      "49 50.0 109.500046929\n",
+      "50 63.0 111.100047615\n",
+      "51 70.0 120.000051429\n",
+      "52 50.0 109.500046929\n",
+      "53 50.0 109.500046929\n",
+      "54 63.0 114.000048858\n",
+      "55 80.0 109.700047015\n",
+      "56 50.0 109.500046929\n",
+      "57 40.0 109.500046929\n",
+      "58 50.0 109.500046929\n",
+      "59 35.0 109.500046929\n",
+      "60 50.0 118.000050572\n",
+      "61 40.0 109.500046929\n",
+      "62 50.0 109.500046929\n",
+      "63 80.0 109.700047015\n",
+      "64 63.0 111.100047615\n",
+      "65 50.0 109.500046929\n",
+      "66 35.0 120.000051429\n",
+      "67 50.0 109.500046929\n",
+      "68 80.0 120.400051601\n",
+      "69 70.0 116.600049972\n",
+      "70 63.0 111.100047615\n",
+      "71 35.0 120.000051429\n",
+      "72 70.0 120.000051429\n",
+      "73 50.0 120.000051429\n",
+      "74 50.0 109.500046929\n",
+      "75 35.0 109.500046929\n",
+      "76 50.0 118.400050743\n",
+      "77 50.0 123.200052801\n",
+      "78 50.0 109.500046929\n",
+      "79 35.0 109.500046929\n",
+      "80 50.0 109.500046929\n",
+      "81 80.0 111.200047658\n",
+      "82 63.0 111.100047615\n",
+      "83 40.0 109.500046929\n",
+      "84 50.0 109.500046929\n",
+      "85 50.0 109.500046929\n",
+      "86 40.0 109.500046929\n",
+      "87 80.0 109.700047015\n",
+      "88 35.0 109.500046929\n",
+      "89 50.0 109.500046929\n",
+      "90 35.0 109.500046929\n",
+      "91 55.0 108.5000465\n",
+      "92 50.0 109.500046929\n",
+      "93 50.0 109.500046929\n",
+      "94 50.0 109.500046929\n",
+      "95 35.0 109.500046929\n",
+      "96 50.0 109.500046929\n",
+      "97 50.0 109.500046929\n",
+      "98 80.0 111.200047658\n",
+      "99 50.0 120.000051429\n",
+      "100 50.0 120.000051429\n",
+      "101 50.0 120.000051429\n",
+      "102 50.0 120.000051429\n",
+      "103 70.0 120.000051429\n",
+      "104 70.0 120.000051429\n",
+      "105 50.0 120.000051429\n",
+      "106 70.0 120.000051429\n",
+      "107 70.0 117.000050143\n",
+      "108 70.0 120.000051429\n",
+      "109 50.0 120.000051429\n",
+      "110 50.0 109.500046929\n",
+      "111 70.0 120.000051429\n",
+      "112 70.0 120.000051429\n",
+      "113 63.0 113.100048472\n",
+      "114 50.0 109.500046929\n",
+      "115 50.0 109.500046929\n",
+      "116 62.0 98.9000423861\n",
+      "117 50.0 109.500046929\n",
+      "118 50.0 114.700049158\n",
+      "119 50.0 120.000051429\n",
+      "120 63.0 120.000051429\n",
+      "121 63.0 122.700052586\n",
+      "122 50.0 120.000051429\n",
+      "123 63.0 120.000051429\n",
+      "124 63.0 116.2000498\n",
+      "125 50.0 123.100052758\n",
+      "126 70.0 132.800056915\n",
+      "127 70.0 104.400044743\n",
+      "128 63.0 106.4000456\n",
+      "129 70.0 111.600047829\n",
+      "130 50.0 120.000051429\n",
+      "131 70.0 108.700046586\n",
+      "132 63.0 108.800046629\n",
+      "133 63.0 134.900057815\n",
+      "134 50.0 109.500046929\n",
+      "135 70.0 125.000053572\n",
+      "136 70.0 128.600055115\n",
+      "137 63.0 115.600049543\n",
+      "138 63.0 111.100047615\n",
+      "139 80.0 126.000054001\n",
+      "140 70.0 117.000050143\n",
+      "\n",
+      "Dihedral Coeffs\n",
+      "\n",
+      "1 2.0 1 1\n",
+      "2 2.5 -1 2\n",
+      "3 0.0 1 2\n",
+      "4 1.8 1 2\n",
+      "5 0.8 1 3\n",
+      "6 0.0 1 4\n",
+      "7 0.0 1 1\n",
+      "8 0.27 1 2\n",
+      "9 0.42 1 3\n",
+      "10 0.16 1 3\n",
+      "11 0.15 1 3\n",
+      "12 0.706 1 1\n",
+      "13 0.62 -1 2\n",
+      "14 0.144 1 3\n",
+      "15 0.19 1 4\n",
+      "16 0.155555556 1 3\n",
+      "17 0.2 1 1\n",
+      "18 0.2 1 2\n",
+      "19 0.4 1 3\n",
+      "20 0.379 1 1\n",
+      "21 0.027 -1 2\n",
+      "22 0.142 1 3\n",
+      "23 0.179 1 4\n",
+      "24 0.098 1 1\n",
+      "25 0.259 -1 2\n",
+      "26 0.073 1 4\n",
+      "27 0.421 -1 1\n",
+      "28 0.393 -1 2\n",
+      "29 0.145 1 4\n",
+      "30 0.39 -1 2\n",
+      "31 0.064 1 4\n",
+      "32 0.8 1 1\n",
+      "33 0.08 -1 3\n",
+      "34 1.367 -1 1\n",
+      "35 0.222 -1 2\n",
+      "36 0.608 -1 3\n",
+      "37 0.056 -1 4\n",
+      "38 0.1 -1 1\n",
+      "39 0.184 -1 2\n",
+      "40 0.078 1 4\n",
+      "41 0.45 -1 1\n",
+      "42 1.58 -1 2\n",
+      "43 0.55 -1 3\n",
+      "44 0.697 -1 1\n",
+      "45 0.119 -1 2\n",
+      "46 0.315 1 3\n",
+      "47 0.156 1 4\n",
+      "48 0.25 1 1\n",
+      "49 0.0 1 3\n",
+      "50 0.406 -1 1\n",
+      "51 0.289 -1 2\n",
+      "52 0.148 1 3\n",
+      "53 0.112 1 4\n",
+      "54 0.643 1 1\n",
+      "55 0.079 -1 2\n",
+      "56 0.236 1 3\n",
+      "57 0.048 1 4\n",
+      "58 0.166666667 1 3\n",
+      "59 0.006 -1 1\n",
+      "60 0.251 1 2\n",
+      "61 0.013 1 4\n",
+      "62 0.337 1 1\n",
+      "63 0.216 -1 2\n",
+      "64 0.001 -1 4\n",
+      "65 0.674 1 1\n",
+      "66 0.006 1 2\n",
+      "67 0.095 1 4\n",
+      "68 2.0 1 2\n",
+      "69 3.625 -1 2\n",
+      "70 0.055 1 1\n",
+      "71 0.469 -1 2\n",
+      "72 0.192 1 3\n",
+      "73 0.012 -1 4\n",
+      "74 0.069 -1 2\n",
+      "75 0.048 -1 4\n",
+      "76 0.012 -1 1\n",
+      "77 0.29 -1 2\n",
+      "78 0.007 -1 4\n",
+      "79 0.2 -1 1\n",
+      "80 0.25 -1 2\n",
+      "81 0.18 1 3\n",
+      "82 0.424 1 1\n",
+      "83 0.459 -1 2\n",
+      "84 0.058 1 3\n",
+      "85 0.154 1 4\n",
+      "86 0.769 -1 2\n",
+      "87 0.031 -1 4\n",
+      "88 2.154 -1 1\n",
+      "89 0.647 -1 2\n",
+      "90 0.089 1 4\n",
+      "91 1.046 1 1\n",
+      "92 0.303 -1 2\n",
+      "93 0.033 1 3\n",
+      "94 0.107 1 4\n",
+      "95 0.828 -1 1\n",
+      "96 0.485 -1 2\n",
+      "97 0.301 -1 3\n",
+      "98 0.008 1 4\n",
+      "99 0.688 -1 1\n",
+      "100 0.297 -1 2\n",
+      "101 0.059 1 4\n",
+      "102 2.4 -1 2\n",
+      "103 0.661 -1 1\n",
+      "104 0.218 -1 2\n",
+      "105 0.401 1 3\n",
+      "106 0.129 1 4\n",
+      "107 0.211 1 1\n",
+      "108 0.444 1 2\n",
+      "109 0.267 1 3\n",
+      "110 0.007 1 4\n",
+      "111 0.666 1 1\n",
+      "112 0.246 -1 2\n",
+      "113 0.16 1 4\n",
+      "114 1.5 -1 2\n",
+      "115 2.325 -1 2\n",
+      "116 5.375 -1 2\n",
+      "117 0.143 -1 1\n",
+      "118 0.244 -1 2\n",
+      "119 0.219 1 3\n",
+      "120 0.025 1 4\n",
+      "121 5.0 -1 2\n",
+      "122 0.69 1 1\n",
+      "123 0.204 1 2\n",
+      "124 0.74 1 3\n",
+      "125 0.047 -1 4\n",
+      "126 0.306 -1 1\n",
+      "127 0.221 -1 2\n",
+      "128 0.333333333 1 3\n",
+      "129 0.247 -1 1\n",
+      "130 0.442 1 2\n",
+      "131 0.414 1 3\n",
+      "132 0.057 1 4\n",
+      "133 0.417 1 1\n",
+      "134 0.245 1 2\n",
+      "135 0.016 1 3\n",
+      "136 0.028 1 4\n",
+      "137 3.0 -1 2\n",
+      "138 3.5 -1 2\n",
+      "139 1.525 -1 2\n",
+      "140 6.525 -1 2\n",
+      "141 1.675 -1 2\n",
+      "142 0.017 -1 1\n",
+      "143 0.353 -1 2\n",
+      "144 0.234 1 3\n",
+      "145 0.074 1 4\n",
+      "146 0.365 1 1\n",
+      "147 0.408 1 2\n",
+      "148 0.819 1 3\n",
+      "149 0.095 -1 4\n",
+      "150 0.079 1 1\n",
+      "151 0.313 -1 2\n",
+      "152 0.031 1 4\n",
+      "153 0.609 -1 1\n",
+      "154 0.845 -1 2\n",
+      "155 0.085 -1 3\n",
+      "156 0.042 1 4\n",
+      "157 0.196 -1 1\n",
+      "158 0.083 1 2\n",
+      "159 0.412 -1 3\n",
+      "160 0.138 1 4\n",
+      "161 10.5 -1 2\n",
+      "162 1.1 -1 2\n",
+      "163 1.0 -1 2\n",
+      "\n",
+      "Atoms\n",
+      "\n",
+      "1 1 1 0.101 10.367 29.903 18.753 0 0 0\n",
+      "2 1 2 0.2148 9.6081971 30.4339133 19.1560511 0 0 0\n",
+      "3 1 2 0.2148 10.3127893 29.9718557 17.7468089 0 0 0\n",
+      "4 1 2 0.2148 11.2230581 30.1465171 19.2304553 0 0 0\n",
+      "5 1 3 0.0104 10.139 28.458 19.063 0 0 0\n",
+      "6 1 4 0.1053 10.0578815 27.8839437 18.1399733 0 0 0\n",
+      "7 1 3 -0.0244 11.32 27.909 19.881 0 0 0\n",
+      "8 1 5 0.0256 12.161578 28.2321079 19.2682627 0 0 0\n",
+      "9 1 5 0.0256 11.3068406 28.4799489 20.8094095 0 0 0\n",
+      "10 1 3 0.3421 11.465 26.413 20.202 0 0 0\n",
+      "11 1 5 -0.038 12.4447601 26.2387629 20.646761 0 0 0\n",
+      "12 1 3 -0.4106 10.381 25.97 21.174 0 0 0\n",
+      "13 1 5 0.098 9.4008932 26.1435106 20.7297213 0 0 0\n",
+      "14 1 5 0.098 10.4983347 24.9082035 21.3906138 0 0 0\n",
+      "15 1 5 0.098 10.4662804 26.5405484 22.0988255 0 0 0\n",
+      "16 1 3 -0.4104 11.411 25.6 18.911 0 0 0\n",
+      "17 1 5 0.098 12.2236515 25.9077186 18.252968 0 0 0\n",
+      "18 1 5 0.098 11.5142151 24.5401743 19.143846 0 0 0\n",
+      "19 1 5 0.098 10.4565229 25.7708032 18.4131056 0 0 0\n",
+      "20 1 6 0.612300000549 8.825 28.264 19.831 0 0 0\n",
+      "21 1 7 -0.571300000549 8.609 28.856 20.898 0 0 0\n",
+      "22 2 1 -0.5163 7.938 27.442 19.282 0 0 0\n",
+      "23 2 2 0.2936 8.112188 27.0129203 18.3844208 0 0 0\n",
+      "24 2 3 0.0397 6.67 27.173 19.94 0 0 0\n",
+      "25 2 8 0.1105 6.4576124 27.949937 20.6744111 0 0 0\n",
+      "26 2 3 0.056 5.536 27.153 18.905 0 0 0\n",
+      "27 2 5 -0.0173 5.7610083 26.360864 18.1908634 0 0 0\n",
+      "28 2 5 -0.0173 4.6149949 26.9120552 19.4358438 0 0 0\n",
+      "29 2 3 0.0136 5.362 28.483 18.156 0 0 0\n",
+      "30 2 5 -0.0425 5.0252173 29.2298095 18.874995 0 0 0\n",
+      "31 2 5 -0.0425 6.3434803 28.7638404 17.7739997 0 0 0\n",
+      "32 2 6 0.805399998902 4.373 28.407 17.004 0 0 0\n",
+      "33 2 7 -0.818799997805 3.201 28.052 17.242 0 0 0\n",
+      "34 2 7 -0.818799997805 4.769 28.715 15.854 0 0 0\n",
+      "35 2 6 0.5366 6.745 25.834 20.688 0 0 0\n",
+      "36 2 7 -0.581900001646 7.26 24.832 20.172 0 0 0\n",
+      "37 3 1 -0.4157 6.262 25.826 21.924 0 0 0\n",
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+      "42 3 8 0.0043 6.7086407 23.8891447 24.6883584 0 0 0\n",
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+      "46 3 5 0.0642 8.8446185 24.3339054 23.5345782 0 0 0\n",
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+      "58 4 6 0.0118 2.686 22.748 20.738 0 0 0\n",
+      "59 4 6 -0.1256 3.776 23.144 19.973 0 0 0\n",
+      "60 4 11 0.133 4.7281356 22.6271827 20.0931566 0 0 0\n",
+      "61 4 6 -0.1704 3.661 24.194 19.056 0 0 0\n",
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+      "69 4 6 0.597300000549 3.342 21.129 24.166 0 0 0\n",
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+      "\n",
+      "Velocities\n",
+      "\n",
+      "1 0.0 0.0 0.0\n",
+      "2 0.0 0.0 0.0\n",
+      "3 0.0 0.0 0.0\n",
+      "4 0.0 0.0 0.0\n",
+      "5 0.0 0.0 0.0\n",
+      "6 0.0 0.0 0.0\n",
+      "7 0.0 0.0 0.0\n",
+      "8 0.0 0.0 0.0\n",
+      "9 0.0 0.0 0.0\n",
+      "10 0.0 0.0 0.0\n",
+      "11 0.0 0.0 0.0\n",
+      "12 0.0 0.0 0.0\n",
+      "13 0.0 0.0 0.0\n",
+      "14 0.0 0.0 0.0\n",
+      "15 0.0 0.0 0.0\n",
+      "16 0.0 0.0 0.0\n",
+      "17 0.0 0.0 0.0\n",
+      "18 0.0 0.0 0.0\n",
+      "19 0.0 0.0 0.0\n",
+      "20 0.0 0.0 0.0\n",
+      "21 0.0 0.0 0.0\n",
+      "22 0.0 0.0 0.0\n",
+      "23 0.0 0.0 0.0\n",
+      "24 0.0 0.0 0.0\n",
+      "25 0.0 0.0 0.0\n",
+      "26 0.0 0.0 0.0\n",
+      "27 0.0 0.0 0.0\n",
+      "28 0.0 0.0 0.0\n",
+      "29 0.0 0.0 0.0\n",
+      "30 0.0 0.0 0.0\n",
+      "31 0.0 0.0 0.0\n",
+      "32 0.0 0.0 0.0\n",
+      "33 0.0 0.0 0.0\n",
+      "34 0.0 0.0 0.0\n",
+      "35 0.0 0.0 0.0\n",
+      "36 0.0 0.0 0.0\n",
+      "37 0.0 0.0 0.0\n",
+      "38 0.0 0.0 0.0\n",
+      "39 0.0 0.0 0.0\n",
+      "40 0.0 0.0 0.0\n",
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+      "943 0.0 0.0 0.0\n",
+      "944 0.0 0.0 0.0\n",
+      "945 0.0 0.0 0.0\n",
+      "946 0.0 0.0 0.0\n",
+      "947 0.0 0.0 0.0\n",
+      "948 0.0 0.0 0.0\n",
+      "949 0.0 0.0 0.0\n",
+      "950 0.0 0.0 0.0\n",
+      "951 0.0 0.0 0.0\n",
+      "952 0.0 0.0 0.0\n",
+      "953 0.0 0.0 0.0\n",
+      "954 0.0 0.0 0.0\n",
+      "955 0.0 0.0 0.0\n",
+      "956 0.0 0.0 0.0\n",
+      "957 0.0 0.0 0.0\n",
+      "958 0.0 0.0 0.0\n",
+      "959 0.0 0.0 0.0\n",
+      "960 0.0 0.0 0.0\n",
+      "961 0.0 0.0 0.0\n",
+      "962 0.0 0.0 0.0\n",
+      "963 0.0 0.0 0.0\n",
+      "964 0.0 0.0 0.0\n",
+      "965 0.0 0.0 0.0\n",
+      "966 0.0 0.0 0.0\n",
+      "967 0.0 0.0 0.0\n",
+      "968 0.0 0.0 0.0\n",
+      "969 0.0 0.0 0.0\n",
+      "970 0.0 0.0 0.0\n",
+      "971 0.0 0.0 0.0\n",
+      "972 0.0 0.0 0.0\n",
+      "973 0.0 0.0 0.0\n",
+      "974 0.0 0.0 0.0\n",
+      "975 0.0 0.0 0.0\n",
+      "976 0.0 0.0 0.0\n",
+      "977 0.0 0.0 0.0\n",
+      "978 0.0 0.0 0.0\n",
+      "979 0.0 0.0 0.0\n",
+      "980 0.0 0.0 0.0\n",
+      "981 0.0 0.0 0.0\n",
+      "982 0.0 0.0 0.0\n",
+      "983 0.0 0.0 0.0\n",
+      "984 0.0 0.0 0.0\n",
+      "985 0.0 0.0 0.0\n",
+      "986 0.0 0.0 0.0\n",
+      "987 0.0 0.0 0.0\n",
+      "988 0.0 0.0 0.0\n",
+      "989 0.0 0.0 0.0\n",
+      "990 0.0 0.0 0.0\n",
+      "991 0.0 0.0 0.0\n",
+      "992 0.0 0.0 0.0\n",
+      "993 0.0 0.0 0.0\n",
+      "994 0.0 0.0 0.0\n",
+      "995 0.0 0.0 0.0\n",
+      "996 0.0 0.0 0.0\n",
+      "997 0.0 0.0 0.0\n",
+      "998 0.0 0.0 0.0\n",
+      "999 0.0 0.0 0.0\n",
+      "1000 0.0 0.0 0.0\n",
+      "1001 0.0 0.0 0.0\n",
+      "1002 0.0 0.0 0.0\n",
+      "1003 0.0 0.0 0.0\n",
+      "1004 0.0 0.0 0.0\n",
+      "1005 0.0 0.0 0.0\n",
+      "1006 0.0 0.0 0.0\n",
+      "1007 0.0 0.0 0.0\n",
+      "1008 0.0 0.0 0.0\n",
+      "1009 0.0 0.0 0.0\n",
+      "1010 0.0 0.0 0.0\n",
+      "1011 0.0 0.0 0.0\n",
+      "1012 0.0 0.0 0.0\n",
+      "1013 0.0 0.0 0.0\n",
+      "\n",
+      "Bonds\n",
+      "\n",
+      "1 1 20 21\n",
+      "2 2 20 22\n",
+      "3 5 10 12\n",
+      "4 5 10 16\n",
+      "5 7 7 10\n",
+      "6 9 5 7\n",
+      "7 10 5 20\n",
+      "8 12 1 5\n",
+      "9 1 35 36\n",
+      "10 2 35 37\n",
+      "11 13 32 33\n",
+      "12 13 32 34\n",
+      "13 14 29 32\n",
+      "14 15 26 29\n",
+      "15 9 24 26\n",
+      "16 10 24 35\n",
+      "17 18 22 24\n",
+      "18 1 49 50\n",
+      "19 2 49 51\n",
+      "20 5 41 43\n",
+      "21 21 41 47\n",
+      "22 22 39 41\n",
+      "23 10 39 49\n",
+      "24 18 37 39\n",
+      "25 1 69 70\n",
+      "26 2 69 71\n",
+      "27 24 65 67\n",
+      "28 24 63 65\n",
+      "29 24 61 63\n",
+      "30 24 59 61\n",
+      "31 24 58 59\n",
+      "32 24 58 67\n",
+      "33 25 55 58\n",
+      "34 26 53 55\n",
+      "35 10 53 69\n",
+      "36 18 51 53\n",
+      "37 1 83 84\n",
+      "38 2 83 85\n",
+      "39 10 81 83\n",
+      "40 26 78 81\n",
+      "41 27 75 78\n",
+      "42 27 72 75\n",
+      "43 29 71 72\n",
+      "44 18 71 81\n",
+      "45 1 102 103\n",
+      "46 2 102 104\n",
+      "47 5 92 94\n",
+      "48 5 92 98\n",
+      "49 7 89 92\n",
+      "50 9 87 89\n",
+      "51 10 87 102\n",
+      "52 18 85 87\n",
+      "53 1 114 115\n",
+      "54 2 114 116\n",
+      "55 13 111 112\n",
+      "56 13 111 113\n",
+      "57 14 108 111\n",
+      "58 9 106 108\n",
+      "59 10 106 114\n",
+      "60 18 104 106\n",
+      "61 1 130 131\n",
+      "62 2 130 132\n",
+      "63 5 120 122\n",
+      "64 5 120 126\n",
+      "65 22 118 120\n",
+      "66 10 118 130\n",
+      "67 18 116 118\n",
+      "68 1 149 150\n",
+      "69 2 149 151\n",
+      "70 5 139 141\n",
+      "71 5 139 145\n",
+      "72 7 136 139\n",
+      "73 9 134 136\n",
+      "74 10 134 149\n",
+      "75 18 132 134\n",
+      "76 1 165 166\n",
+      "77 2 165 167\n",
+      "78 5 155 157\n",
+      "79 5 155 161\n",
+      "80 22 153 155\n",
+      "81 10 153 165\n",
+      "82 18 151 153\n",
+      "83 1 179 180\n",
+      "84 2 179 181\n",
+      "85 1 174 175\n",
+      "86 2 174 176\n",
+      "87 30 171 174\n",
+      "88 9 169 171\n",
+      "89 10 169 179\n",
+      "90 18 167 169\n",
+      "91 1 193 194\n",
+      "92 2 193 195\n",
+      "93 5 185 187\n",
+      "94 21 185 191\n",
+      "95 22 183 185\n",
+      "96 10 183 193\n",
+      "97 18 181 183\n",
+      "98 1 203 204\n",
+      "99 2 203 205\n",
+      "100 26 197 199\n",
+      "101 10 197 203\n",
+      "102 18 195 197\n",
+      "103 1 213 214\n",
+      "104 2 213 215\n",
+      "105 26 207 209\n",
+      "106 10 207 213\n",
+      "107 18 205 207\n",
+      "108 1 228 229\n",
+      "109 2 228 230\n",
+      "110 13 225 226\n",
+      "111 13 225 227\n",
+      "112 14 222 225\n",
+      "113 15 219 222\n",
+      "114 9 217 219\n",
+      "115 10 217 228\n",
+      "116 18 215 217\n",
+      "117 1 240 241\n",
+      "118 2 240 242\n",
+      "119 13 237 238\n",
+      "120 13 237 239\n",
+      "121 14 234 237\n",
+      "122 9 232 234\n",
+      "123 10 232 240\n",
+      "124 18 230 232\n",
+      "125 1 259 260\n",
+      "126 2 259 261\n",
+      "127 5 249 251\n",
+      "128 5 249 255\n",
+      "129 7 246 249\n",
+      "130 9 244 246\n",
+      "131 10 244 259\n",
+      "132 18 242 244\n",
+      "133 1 273 274\n",
+      "134 2 273 275\n",
+      "135 10 271 273\n",
+      "136 26 268 271\n",
+      "137 27 265 268\n",
+      "138 27 262 265\n",
+      "139 29 261 262\n",
+      "140 18 261 271\n",
+      "141 1 297 298\n",
+      "142 2 297 299\n",
+      "143 32 290 291\n",
+      "144 32 290 294\n",
+      "145 32 288 290\n",
+      "146 34 285 288\n",
+      "147 36 282 285\n",
+      "148 36 279 282\n",
+      "149 37 277 279\n",
+      "150 10 277 297\n",
+      "151 18 275 277\n",
+      "152 1 304 305\n",
+      "153 2 304 306\n",
+      "154 10 301 304\n",
+      "155 18 299 301\n",
+      "156 1 320 321\n",
+      "157 2 320 322\n",
+      "158 5 310 312\n",
+      "159 5 310 316\n",
+      "160 22 308 310\n",
+      "161 10 308 320\n",
+      "162 18 306 308\n",
+      "163 1 332 333\n",
+      "164 2 332 334\n",
+      "165 13 329 330\n",
+      "166 13 329 331\n",
+      "167 14 326 329\n",
+      "168 9 324 326\n",
+      "169 10 324 332\n",
+      "170 18 322 324\n",
+      "171 1 346 347\n",
+      "172 2 346 348\n",
+      "173 10 344 346\n",
+      "174 26 341 344\n",
+      "175 27 338 341\n",
+      "176 27 335 338\n",
+      "177 29 334 335\n",
+      "178 18 334 344\n",
+      "179 1 357 358\n",
+      "180 2 357 359\n",
+      "181 39 352 355\n",
+      "182 9 350 352\n",
+      "183 10 350 357\n",
+      "184 18 348 350\n",
+      "185 1 367 368\n",
+      "186 2 367 369\n",
+      "187 26 361 363\n",
+      "188 10 361 367\n",
+      "189 18 359 361\n",
+      "190 1 389 390\n",
+      "191 2 389 391\n",
+      "192 41 382 385\n",
+      "193 36 379 382\n",
+      "194 36 376 379\n",
+      "195 36 373 376\n",
+      "196 37 371 373\n",
+      "197 10 371 389\n",
+      "198 18 369 371\n",
+      "199 1 404 405\n",
+      "200 2 404 406\n",
+      "201 13 401 402\n",
+      "202 13 401 403\n",
+      "203 14 398 401\n",
+      "204 15 395 398\n",
+      "205 9 393 395\n",
+      "206 10 393 404\n",
+      "207 18 391 393\n",
+      "208 1 418 419\n",
+      "209 2 418 420\n",
+      "210 1 413 414\n",
+      "211 2 413 415\n",
+      "212 30 410 413\n",
+      "213 9 408 410\n",
+      "214 10 408 418\n",
+      "215 18 406 408\n",
+      "216 1 435 436\n",
+      "217 2 435 437\n",
+      "218 44 431 433\n",
+      "219 46 429 431\n",
+      "220 47 428 429\n",
+      "221 48 427 428\n",
+      "222 49 427 433\n",
+      "223 50 424 427\n",
+      "224 26 422 424\n",
+      "225 10 422 435\n",
+      "226 18 420 422\n",
+      "227 1 454 455\n",
+      "228 2 454 456\n",
+      "229 5 444 446\n",
+      "230 5 444 450\n",
+      "231 7 441 444\n",
+      "232 9 439 441\n",
+      "233 10 439 454\n",
+      "234 18 437 439\n",
+      "235 1 465 466\n",
+      "236 2 465 467\n",
+      "237 39 460 463\n",
+      "238 9 458 460\n",
+      "239 10 458 465\n",
+      "240 18 456 458\n",
+      "241 1 477 478\n",
+      "242 2 477 479\n",
+      "243 13 474 475\n",
+      "244 13 474 476\n",
+      "245 14 471 474\n",
+      "246 9 469 471\n",
+      "247 10 469 477\n",
+      "248 18 467 469\n",
+      "249 1 492 493\n",
+      "250 2 492 494\n",
+      "251 13 489 490\n",
+      "252 13 489 491\n",
+      "253 14 486 489\n",
+      "254 15 483 486\n",
+      "255 9 481 483\n",
+      "256 10 481 492\n",
+      "257 18 479 481\n",
+      "258 1 504 505\n",
+      "259 2 504 506\n",
+      "260 13 501 502\n",
+      "261 13 501 503\n",
+      "262 14 498 501\n",
+      "263 9 496 498\n",
+      "264 10 496 504\n",
+      "265 18 494 496\n",
+      "266 1 524 525\n",
+      "267 2 524 526\n",
+      "268 24 520 522\n",
+      "269 24 518 520\n",
+      "270 24 516 518\n",
+      "271 24 514 516\n",
+      "272 24 513 514\n",
+      "273 24 513 522\n",
+      "274 25 510 513\n",
+      "275 26 508 510\n",
+      "276 10 508 524\n",
+      "277 18 506 508\n",
+      "278 1 546 547\n",
+      "279 2 546 548\n",
+      "280 41 539 542\n",
+      "281 36 536 539\n",
+      "282 36 533 536\n",
+      "283 36 530 533\n",
+      "284 37 528 530\n",
+      "285 10 528 546\n",
+      "286 18 526 528\n",
+      "287 1 556 557\n",
+      "288 2 556 558\n",
+      "289 26 550 552\n",
+      "290 10 550 556\n",
+      "291 18 548 550\n",
+      "292 1 572 573\n",
+      "293 2 572 574\n",
+      "294 5 562 564\n",
+      "295 5 562 568\n",
+      "296 22 560 562\n",
+      "297 10 560 572\n",
+      "298 18 558 560\n",
+      "299 1 592 593\n",
+      "300 2 592 594\n",
+      "301 24 588 590\n",
+      "302 24 586 588\n",
+      "303 24 584 586\n",
+      "304 24 582 584\n",
+      "305 24 581 582\n",
+      "306 24 581 590\n",
+      "307 25 578 581\n",
+      "308 26 576 578\n",
+      "309 10 576 592\n",
+      "310 18 574 576\n",
+      "311 1 599 600\n",
+      "312 2 599 601\n",
+      "313 10 596 599\n",
+      "314 18 594 596\n",
+      "315 1 616 617\n",
+      "316 2 616 618\n",
+      "317 51 611 612\n",
+      "318 52 608 611\n",
+      "319 15 605 608\n",
+      "320 9 603 605\n",
+      "321 10 603 616\n",
+      "322 18 601 603\n",
+      "323 1 630 631\n",
+      "324 2 630 632\n",
+      "325 5 622 624\n",
+      "326 21 622 628\n",
+      "327 22 620 622\n",
+      "328 10 620 630\n",
+      "329 18 618 620\n",
+      "330 1 654 655\n",
+      "331 2 654 656\n",
+      "332 32 647 648\n",
+      "333 32 647 651\n",
+      "334 32 645 647\n",
+      "335 34 642 645\n",
+      "336 36 639 642\n",
+      "337 36 636 639\n",
+      "338 37 634 636\n",
+      "339 10 634 654\n",
+      "340 18 632 634\n",
+      "341 1 665 666\n",
+      "342 2 665 667\n",
+      "343 39 660 663\n",
+      "344 9 658 660\n",
+      "345 10 658 665\n",
+      "346 18 656 658\n",
+      "347 1 675 676\n",
+      "348 2 675 677\n",
+      "349 26 669 671\n",
+      "350 10 669 675\n",
+      "351 18 667 669\n",
+      "352 1 695 696\n",
+      "353 2 695 697\n",
+      "354 24 691 693\n",
+      "355 24 689 691\n",
+      "356 24 687 689\n",
+      "357 24 685 687\n",
+      "358 24 684 685\n",
+      "359 24 684 693\n",
+      "360 25 681 684\n",
+      "361 26 679 681\n",
+      "362 10 679 695\n",
+      "363 18 677 679\n",
+      "364 1 705 706\n",
+      "365 2 705 707\n",
+      "366 26 699 701\n",
+      "367 10 699 705\n",
+      "368 18 697 699\n",
+      "369 1 719 720\n",
+      "370 2 719 721\n",
+      "371 1 714 715\n",
+      "372 2 714 716\n",
+      "373 30 711 714\n",
+      "374 9 709 711\n",
+      "375 10 709 719\n",
+      "376 18 707 709\n",
+      "377 1 738 739\n",
+      "378 2 738 740\n",
+      "379 5 728 730\n",
+      "380 5 728 734\n",
+      "381 7 725 728\n",
+      "382 9 723 725\n",
+      "383 10 723 738\n",
+      "384 18 721 723\n",
+      "385 1 752 753\n",
+      "386 2 752 754\n",
+      "387 10 750 752\n",
+      "388 26 747 750\n",
+      "389 27 744 747\n",
+      "390 27 741 744\n",
+      "391 29 740 741\n",
+      "392 18 740 750\n",
+      "393 1 771 772\n",
+      "394 2 771 773\n",
+      "395 5 761 763\n",
+      "396 5 761 767\n",
+      "397 7 758 761\n",
+      "398 9 756 758\n",
+      "399 10 756 771\n",
+      "400 18 754 756\n",
+      "401 1 795 796\n",
+      "402 2 795 797\n",
+      "403 53 792 794\n",
+      "404 24 790 792\n",
+      "405 24 788 790\n",
+      "406 24 786 788\n",
+      "407 54 785 786\n",
+      "408 55 785 794\n",
+      "409 56 783 785\n",
+      "410 44 781 783\n",
+      "411 57 780 781\n",
+      "412 58 780 794\n",
+      "413 59 777 780\n",
+      "414 26 775 777\n",
+      "415 10 775 795\n",
+      "416 18 773 775\n",
+      "417 1 817 818\n",
+      "418 2 817 819\n",
+      "419 41 810 813\n",
+      "420 36 807 810\n",
+      "421 36 804 807\n",
+      "422 36 801 804\n",
+      "423 37 799 801\n",
+      "424 10 799 817\n",
+      "425 18 797 799\n",
+      "426 1 834 835\n",
+      "427 2 834 836\n",
+      "428 1 829 830\n",
+      "429 2 829 831\n",
+      "430 30 826 829\n",
+      "431 15 823 826\n",
+      "432 9 821 823\n",
+      "433 10 821 834\n",
+      "434 18 819 821\n",
+      "435 1 851 852\n",
+      "436 2 851 853\n",
+      "437 1 846 847\n",
+      "438 2 846 848\n",
+      "439 30 843 846\n",
+      "440 15 840 843\n",
+      "441 9 838 840\n",
+      "442 10 838 851\n",
+      "443 18 836 838\n",
+      "444 1 865 866\n",
+      "445 2 865 867\n",
+      "446 1 860 861\n",
+      "447 2 860 862\n",
+      "448 30 857 860\n",
+      "449 9 855 857\n",
+      "450 10 855 865\n",
+      "451 18 853 855\n",
+      "452 1 884 885\n",
+      "453 2 884 886\n",
+      "454 5 874 876\n",
+      "455 5 874 880\n",
+      "456 7 871 874\n",
+      "457 9 869 871\n",
+      "458 10 869 884\n",
+      "459 18 867 869\n",
+      "460 1 906 907\n",
+      "461 2 906 908\n",
+      "462 41 899 902\n",
+      "463 36 896 899\n",
+      "464 36 893 896\n",
+      "465 36 890 893\n",
+      "466 37 888 890\n",
+      "467 10 888 906\n",
+      "468 18 886 888\n",
+      "469 1 928 929\n",
+      "470 2 928 930\n",
+      "471 41 921 924\n",
+      "472 36 918 921\n",
+      "473 36 915 918\n",
+      "474 36 912 915\n",
+      "475 37 910 912\n",
+      "476 10 910 928\n",
+      "477 18 908 910\n",
+      "478 1 943 944\n",
+      "479 2 943 945\n",
+      "480 13 940 941\n",
+      "481 13 940 942\n",
+      "482 14 937 940\n",
+      "483 15 934 937\n",
+      "484 9 932 934\n",
+      "485 10 932 943\n",
+      "486 18 930 932\n",
+      "487 1 965 966\n",
+      "488 2 965 967\n",
+      "489 41 958 961\n",
+      "490 36 955 958\n",
+      "491 36 952 955\n",
+      "492 36 949 952\n",
+      "493 37 947 949\n",
+      "494 10 947 965\n",
+      "495 18 945 947\n",
+      "496 1 972 973\n",
+      "497 2 972 974\n",
+      "498 10 969 972\n",
+      "499 18 967 969\n",
+      "500 1 991 992\n",
+      "501 2 991 993\n",
+      "502 5 981 983\n",
+      "503 5 981 987\n",
+      "504 7 978 981\n",
+      "505 9 976 978\n",
+      "506 10 976 991\n",
+      "507 18 974 976\n",
+      "508 60 1011 1012\n",
+      "509 60 1011 1013\n",
+      "510 24 1007 1009\n",
+      "511 24 1005 1007\n",
+      "512 24 1003 1005\n",
+      "513 24 1001 1003\n",
+      "514 24 1000 1001\n",
+      "515 24 1000 1009\n",
+      "516 25 997 1000\n",
+      "517 26 995 997\n",
+      "518 10 995 1011\n",
+      "519 18 993 995\n",
+      "520 3 16 17\n",
+      "521 3 16 18\n",
+      "522 3 16 19\n",
+      "523 3 12 13\n",
+      "524 3 12 14\n",
+      "525 3 12 15\n",
+      "526 4 10 11\n",
+      "527 6 7 8\n",
+      "528 6 7 9\n",
+      "529 8 5 6\n",
+      "530 11 1 2\n",
+      "531 11 1 3\n",
+      "532 11 1 4\n",
+      "533 6 29 30\n",
+      "534 6 29 31\n",
+      "535 6 26 27\n",
+      "536 6 26 28\n",
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+      "866 17 716 717\n",
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+      "872 3 734 735\n",
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+      "874 3 734 737\n",
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+      "883 16 750 751\n",
+      "884 3 747 748\n",
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+      "886 3 744 745\n",
+      "887 3 744 746\n",
+      "888 28 741 742\n",
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+      "890 3 767 768\n",
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+      "892 3 767 770\n",
+      "893 3 763 764\n",
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+      "896 4 761 762\n",
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+      "900 17 754 755\n",
+      "901 23 792 793\n",
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+      "903 23 788 789\n",
+      "904 23 786 787\n",
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+      "912 11 813 815\n",
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+      "915 40 810 812\n",
+      "916 35 807 808\n",
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+      "920 35 801 802\n",
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+      "924 17 831 832\n",
+      "925 17 831 833\n",
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+      "929 6 823 825\n",
+      "930 16 821 822\n",
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+      "933 17 848 850\n",
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+      "944 16 855 856\n",
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+      "950 3 876 878\n",
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+      "952 4 874 875\n",
+      "953 6 871 872\n",
+      "954 6 871 873\n",
+      "955 16 869 870\n",
+      "956 17 867 868\n",
+      "957 11 902 903\n",
+      "958 11 902 904\n",
+      "959 11 902 905\n",
+      "960 40 899 900\n",
+      "961 40 899 901\n",
+      "962 35 896 897\n",
+      "963 35 896 898\n",
+      "964 35 893 894\n",
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+      "966 35 890 891\n",
+      "967 35 890 892\n",
+      "968 16 888 889\n",
+      "969 17 886 887\n",
+      "970 11 924 925\n",
+      "971 11 924 926\n",
+      "972 11 924 927\n",
+      "973 40 921 922\n",
+      "974 40 921 923\n",
+      "975 35 918 919\n",
+      "976 35 918 920\n",
+      "977 35 915 916\n",
+      "978 35 915 917\n",
+      "979 35 912 913\n",
+      "980 35 912 914\n",
+      "981 16 910 911\n",
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+      "984 6 937 939\n",
+      "985 6 934 935\n",
+      "986 6 934 936\n",
+      "987 16 932 933\n",
+      "988 17 930 931\n",
+      "989 11 961 962\n",
+      "990 11 961 963\n",
+      "991 11 961 964\n",
+      "992 40 958 959\n",
+      "993 40 958 960\n",
+      "994 35 955 956\n",
+      "995 35 955 957\n",
+      "996 35 952 953\n",
+      "997 35 952 954\n",
+      "998 35 949 950\n",
+      "999 35 949 951\n",
+      "1000 16 947 948\n",
+      "1001 17 945 946\n",
+      "1002 16 969 970\n",
+      "1003 16 969 971\n",
+      "1004 17 967 968\n",
+      "1005 3 987 988\n",
+      "1006 3 987 989\n",
+      "1007 3 987 990\n",
+      "1008 3 983 984\n",
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+      "1010 3 983 986\n",
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+      "1015 17 974 975\n",
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+      "1019 23 1003 1004\n",
+      "1020 23 1001 1002\n",
+      "1021 3 997 998\n",
+      "1022 3 997 999\n",
+      "1023 16 995 996\n",
+      "1024 17 993 994\n",
+      "\n",
+      "Angles\n",
+      "\n",
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+      "14 24 33 32 34\n",
+      "15 26 29 32 33\n",
+      "16 26 29 32 34\n",
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+      "21 18 24 35 37\n",
+      "22 34 22 24 26\n",
+      "23 35 22 24 35\n",
+      "24 1 50 49 51\n",
+      "25 3 49 51 53\n",
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+      "27 39 41 39 49\n",
+      "28 43 39 41 43\n",
+      "29 44 39 41 47\n",
+      "30 17 39 49 50\n",
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+      "32 45 37 39 41\n",
+      "33 35 37 39 49\n",
+      "34 1 70 69 71\n",
+      "35 46 69 71 72\n",
+      "36 3 69 71 81\n",
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+      "40 48 59 61 63\n",
+      "41 48 58 59 61\n",
+      "42 48 58 67 65\n",
+      "43 50 55 53 69\n",
+      "44 51 55 58 59\n",
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+      "46 54 53 55 58\n",
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+      "48 18 53 69 71\n",
+      "49 55 51 53 55\n",
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+      "51 1 84 83 85\n",
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+      "53 17 81 83 84\n",
+      "54 18 81 83 85\n",
+      "55 50 78 81 83\n",
+      "56 57 75 78 81\n",
+      "57 60 72 71 81\n",
+      "58 61 72 75 78\n",
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+      "60 55 71 81 78\n",
+      "61 35 71 81 83\n",
+      "62 1 103 102 104\n",
+      "63 3 102 104 106\n",
+      "64 5 94 92 98\n",
+      "65 10 89 87 102\n",
+      "66 12 89 92 94\n",
+      "67 12 89 92 98\n",
+      "68 16 87 89 92\n",
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+      "70 18 87 102 104\n",
+      "71 34 85 87 89\n",
+      "72 35 85 87 102\n",
+      "73 1 115 114 116\n",
+      "74 3 114 116 118\n",
+      "75 24 112 111 113\n",
+      "76 10 108 106 114\n",
+      "77 26 108 111 112\n",
+      "78 26 108 111 113\n",
+      "79 64 106 108 111\n",
+      "80 17 106 114 115\n",
+      "81 18 106 114 116\n",
+      "82 34 104 106 108\n",
+      "83 35 104 106 114\n",
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+      "87 39 120 118 130\n",
+      "88 43 118 120 122\n",
+      "89 43 118 120 126\n",
+      "90 17 118 130 131\n",
+      "91 18 118 130 132\n",
+      "92 45 116 118 120\n",
+      "93 35 116 118 130\n",
+      "94 1 150 149 151\n",
+      "95 3 149 151 153\n",
+      "96 5 141 139 145\n",
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+      "98 12 136 139 141\n",
+      "99 12 136 139 145\n",
+      "100 16 134 136 139\n",
+      "101 17 134 149 150\n",
+      "102 18 134 149 151\n",
+      "103 34 132 134 136\n",
+      "104 35 132 134 149\n",
+      "105 1 166 165 167\n",
+      "106 3 165 167 169\n",
+      "107 5 157 155 161\n",
+      "108 39 155 153 165\n",
+      "109 43 153 155 157\n",
+      "110 43 153 155 161\n",
+      "111 17 153 165 166\n",
+      "112 18 153 165 167\n",
+      "113 45 151 153 155\n",
+      "114 35 151 153 165\n",
+      "115 1 180 179 181\n",
+      "116 3 179 181 183\n",
+      "117 1 175 174 176\n",
+      "118 10 171 169 179\n",
+      "119 68 171 174 175\n",
+      "120 69 171 174 176\n",
+      "121 70 169 171 174\n",
+      "122 17 169 179 180\n",
+      "123 18 169 179 181\n",
+      "124 34 167 169 171\n",
+      "125 35 167 169 179\n",
+      "126 1 194 193 195\n",
+      "127 3 193 195 197\n",
+      "128 36 187 185 191\n",
+      "129 39 185 183 193\n",
+      "130 43 183 185 187\n",
+      "131 44 183 185 191\n",
+      "132 17 183 193 194\n",
+      "133 18 183 193 195\n",
+      "134 45 181 183 185\n",
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+      "1804 78 949 952 953\n",
+      "1805 78 949 952 954\n",
+      "1806 84 948 947 949\n",
+      "1807 30 948 947 965\n",
+      "1808 85 947 949 950\n",
+      "1809 85 947 949 951\n",
+      "1810 32 946 945 947\n",
+      "1811 33 945 947 948\n",
+      "1812 2 972 974 975\n",
+      "1813 30 971 969 972\n",
+      "1814 88 970 969 971\n",
+      "1815 30 970 969 972\n",
+      "1816 32 968 967 969\n",
+      "1817 33 967 969 970\n",
+      "1818 33 967 969 971\n",
+      "1819 2 991 993 994\n",
+      "1820 4 989 987 990\n",
+      "1821 4 988 987 989\n",
+      "1822 4 988 987 990\n",
+      "1823 4 985 983 986\n",
+      "1824 4 984 983 985\n",
+      "1825 4 984 983 986\n",
+      "1826 6 982 981 983\n",
+      "1827 6 982 981 987\n",
+      "1828 7 981 983 984\n",
+      "1829 7 981 983 985\n",
+      "1830 7 981 983 986\n",
+      "1831 7 981 987 988\n",
+      "1832 7 981 987 989\n",
+      "1833 7 981 987 990\n",
+      "1834 8 980 978 981\n",
+      "1835 9 979 978 980\n",
+      "1836 8 979 978 981\n",
+      "1837 11 978 981 982\n",
+      "1838 29 977 976 978\n",
+      "1839 30 977 976 991\n",
+      "1840 15 976 978 979\n",
+      "1841 15 976 978 980\n",
+      "1842 32 975 974 976\n",
+      "1843 33 974 976 977\n",
+      "1844 47 1008 1007 1009\n",
+      "1845 47 1007 1009 1010\n",
+      "1846 47 1006 1005 1007\n",
+      "1847 47 1005 1007 1008\n",
+      "1848 47 1004 1003 1005\n",
+      "1849 47 1003 1005 1006\n",
+      "1850 47 1002 1001 1003\n",
+      "1851 47 1001 1003 1004\n",
+      "1852 47 1000 1001 1002\n",
+      "1853 47 1000 1009 1010\n",
+      "1854 49 999 997 1000\n",
+      "1855 4 998 997 999\n",
+      "1856 49 998 997 1000\n",
+      "1857 52 996 995 997\n",
+      "1858 30 996 995 1011\n",
+      "1859 53 995 997 998\n",
+      "1860 53 995 997 999\n",
+      "1861 32 994 993 995\n",
+      "1862 33 993 995 996\n",
+      "\n",
+      "Dihedrals\n",
+      "\n",
+      "1 2 21 20 22 24\n",
+      "2 1 20 22 24 26\n",
+      "3 4 20 22 24 26\n",
+      "4 5 20 22 24 26\n",
+      "5 6 20 22 24 26\n",
+      "6 7 20 22 24 35\n",
+      "7 8 20 22 24 35\n",
+      "8 9 20 22 24 35\n",
+      "9 6 20 22 24 35\n",
+      "10 12 10 7 5 20\n",
+      "11 13 10 7 5 20\n",
+      "12 14 10 7 5 20\n",
+      "13 15 10 7 5 20\n",
+      "14 3 7 5 20 21\n",
+      "15 17 7 5 20 22\n",
+      "16 18 7 5 20 22\n",
+      "17 19 7 5 20 22\n",
+      "18 6 7 5 20 22\n",
+      "19 20 5 7 10 12\n",
+      "20 21 5 7 10 12\n",
+      "21 22 5 7 10 12\n",
+      "22 23 5 7 10 12\n",
+      "23 20 5 7 10 16\n",
+      "24 21 5 7 10 16\n",
+      "25 22 5 7 10 16\n",
+      "26 23 5 7 10 16\n",
+      "27 2 5 20 22 24\n",
+      "28 24 1 5 7 10\n",
+      "29 25 1 5 7 10\n",
+      "30 14 1 5 7 10\n",
+      "31 26 1 5 7 10\n",
+      "32 3 1 5 20 21\n",
+      "33 3 1 5 20 22\n",
+      "34 2 36 35 37 39\n",
+      "35 1 35 37 39 41\n",
+      "36 4 35 37 39 41\n",
+      "37 5 35 37 39 41\n",
+      "38 6 35 37 39 41\n",
+      "39 7 35 37 39 49\n",
+      "40 8 35 37 39 49\n",
+      "41 9 35 37 39 49\n",
+      "42 6 35 37 39 49\n",
+      "43 27 29 26 24 35\n",
+      "44 28 29 26 24 35\n",
+      "45 14 29 26 24 35\n",
+      "46 29 29 26 24 35\n",
+      "47 3 26 24 35 36\n",
+      "48 17 26 24 35 37\n",
+      "49 18 26 24 35 37\n",
+      "50 19 26 24 35 37\n",
+      "51 6 26 24 35 37\n",
+      "52 30 26 29 32 33\n",
+      "53 31 26 29 32 33\n",
+      "54 30 26 29 32 34\n",
+      "55 31 26 29 32 34\n",
+      "56 34 24 26 29 32\n",
+      "57 35 24 26 29 32\n",
+      "58 36 24 26 29 32\n",
+      "59 37 24 26 29 32\n",
+      "60 2 24 35 37 39\n",
+      "61 38 22 24 26 29\n",
+      "62 39 22 24 26 29\n",
+      "63 14 22 24 26 29\n",
+      "64 40 22 24 26 29\n",
+      "65 3 22 24 35 36\n",
+      "66 41 22 24 35 37\n",
+      "67 42 22 24 35 37\n",
+      "68 43 22 24 35 37\n",
+      "69 6 22 24 35 37\n",
+      "70 2 50 49 51 53\n",
+      "71 1 49 51 53 55\n",
+      "72 4 49 51 53 55\n",
+      "73 5 49 51 53 55\n",
+      "74 6 49 51 53 55\n",
+      "75 7 49 51 53 69\n",
+      "76 8 49 51 53 69\n",
+      "77 9 49 51 53 69\n",
+      "78 6 49 51 53 69\n",
+      "79 44 47 41 39 49\n",
+      "80 45 47 41 39 49\n",
+      "81 46 47 41 39 49\n",
+      "82 47 47 41 39 49\n",
+      "83 50 43 41 39 49\n",
+      "84 51 43 41 39 49\n",
+      "85 52 43 41 39 49\n",
+      "86 53 43 41 39 49\n",
+      "87 3 41 39 49 50\n",
+      "88 17 41 39 49 51\n",
+      "89 18 41 39 49 51\n",
+      "90 19 41 39 49 51\n",
+      "91 6 41 39 49 51\n",
+      "92 2 39 49 51 53\n",
+      "93 62 37 39 41 43\n",
+      "94 63 37 39 41 43\n",
+      "95 52 37 39 41 43\n",
+      "96 64 37 39 41 43\n",
+      "97 65 37 39 41 47\n",
+      "98 66 37 39 41 47\n",
+      "99 46 37 39 41 47\n",
+      "100 67 37 39 41 47\n",
+      "101 3 37 39 49 50\n",
+      "102 41 37 39 49 51\n",
+      "103 42 37 39 49 51\n",
+      "104 43 37 39 49 51\n",
+      "105 6 37 39 49 51\n",
+      "106 2 70 69 71 72\n",
+      "107 2 70 69 71 81\n",
+      "108 1 69 71 72 75\n",
+      "109 68 69 71 72 75\n",
+      "110 19 69 71 72 75\n",
+      "111 6 69 71 72 75\n",
+      "112 1 69 71 81 78\n",
+      "113 4 69 71 81 78\n",
+      "114 5 69 71 81 78\n",
+      "115 6 69 71 81 78\n",
+      "116 7 69 71 81 83\n",
+      "117 8 69 71 81 83\n",
+      "118 9 69 71 81 83\n",
+      "119 6 69 71 81 83\n",
+      "120 69 61 59 58 67\n",
+      "121 69 61 63 65 67\n",
+      "122 69 59 58 67 65\n",
+      "123 69 59 61 63 65\n",
+      "124 70 58 55 53 69\n",
+      "125 71 58 55 53 69\n",
+      "126 72 58 55 53 69\n",
+      "127 73 58 55 53 69\n",
+      "128 69 58 59 61 63\n",
+      "129 69 58 67 65 63\n",
+      "130 3 55 53 69 70\n",
+      "131 17 55 53 69 71\n",
+      "132 18 55 53 69 71\n",
+      "133 19 55 53 69 71\n",
+      "134 6 55 53 69 71\n",
+      "135 69 55 58 59 61\n",
+      "136 69 55 58 67 65\n",
+      "137 7 53 55 58 59\n",
+      "138 74 53 55 58 59\n",
+      "139 49 53 55 58 59\n",
+      "140 75 53 55 58 59\n",
+      "141 7 53 55 58 67\n",
+      "142 74 53 55 58 67\n",
+      "143 49 53 55 58 67\n",
+      "144 75 53 55 58 67\n",
+      "145 2 53 69 71 72\n",
+      "146 2 53 69 71 81\n",
+      "147 76 51 53 55 58\n",
+      "148 77 51 53 55 58\n",
+      "149 72 51 53 55 58\n",
+      "150 78 51 53 55 58\n",
+      "151 3 51 53 69 70\n",
+      "152 41 51 53 69 71\n",
+      "153 42 51 53 69 71\n",
+      "154 43 51 53 69 71\n",
+      "155 6 51 53 69 71\n",
+      "156 2 84 83 85 87\n",
+      "157 1 83 85 87 89\n",
+      "158 4 83 85 87 89\n",
+      "159 5 83 85 87 89\n",
+      "160 6 83 85 87 89\n",
+      "161 7 83 85 87 102\n",
+      "162 8 83 85 87 102\n",
+      "163 9 83 85 87 102\n",
+      "164 6 83 85 87 102\n",
+      "165 2 81 83 85 87\n",
+      "166 3 78 81 83 84\n",
+      "167 17 78 81 83 85\n",
+      "168 18 78 81 83 85\n",
+      "169 19 78 81 83 85\n",
+      "170 6 78 81 83 85\n",
+      "171 3 75 72 71 81\n",
+      "172 16 75 78 81 83\n",
+      "173 3 72 71 81 78\n",
+      "174 3 72 71 81 83\n",
+      "175 79 72 75 78 81\n",
+      "176 80 72 75 78 81\n",
+      "177 81 72 75 78 81\n",
+      "178 16 71 72 75 78\n",
+      "179 16 71 81 78 75\n",
+      "180 3 71 81 83 84\n",
+      "181 41 71 81 83 85\n",
+      "182 42 71 81 83 85\n",
+      "183 43 71 81 83 85\n",
+      "184 6 71 81 83 85\n",
+      "185 2 103 102 104 106\n",
+      "186 1 102 104 106 108\n",
+      "187 4 102 104 106 108\n",
+      "188 5 102 104 106 108\n",
+      "189 6 102 104 106 108\n",
+      "190 7 102 104 106 114\n",
+      "191 8 102 104 106 114\n",
+      "192 9 102 104 106 114\n",
+      "193 6 102 104 106 114\n",
+      "194 12 92 89 87 102\n",
+      "195 13 92 89 87 102\n",
+      "196 14 92 89 87 102\n",
+      "197 15 92 89 87 102\n",
+      "198 3 89 87 102 103\n",
+      "199 17 89 87 102 104\n",
+      "200 18 89 87 102 104\n",
+      "201 19 89 87 102 104\n",
+      "202 6 89 87 102 104\n",
+      "203 20 87 89 92 94\n",
+      "204 21 87 89 92 94\n",
+      "205 22 87 89 92 94\n",
+      "206 23 87 89 92 94\n",
+      "207 20 87 89 92 98\n",
+      "208 21 87 89 92 98\n",
+      "209 22 87 89 92 98\n",
+      "210 23 87 89 92 98\n",
+      "211 2 87 102 104 106\n",
+      "212 24 85 87 89 92\n",
+      "213 25 85 87 89 92\n",
+      "214 14 85 87 89 92\n",
+      "215 26 85 87 89 92\n",
+      "216 3 85 87 102 103\n",
+      "217 41 85 87 102 104\n",
+      "218 42 85 87 102 104\n",
+      "219 43 85 87 102 104\n",
+      "220 6 85 87 102 104\n",
+      "221 2 115 114 116 118\n",
+      "222 1 114 116 118 120\n",
+      "223 4 114 116 118 120\n",
+      "224 5 114 116 118 120\n",
+      "225 6 114 116 118 120\n",
+      "226 7 114 116 118 130\n",
+      "227 8 114 116 118 130\n",
+      "228 9 114 116 118 130\n",
+      "229 6 114 116 118 130\n",
+      "230 82 111 108 106 114\n",
+      "231 83 111 108 106 114\n",
+      "232 84 111 108 106 114\n",
+      "233 85 111 108 106 114\n",
+      "234 3 108 106 114 115\n",
+      "235 17 108 106 114 116\n",
+      "236 18 108 106 114 116\n",
+      "237 19 108 106 114 116\n",
+      "238 6 108 106 114 116\n",
+      "239 7 106 108 111 112\n",
+      "240 86 106 108 111 112\n",
+      "241 49 106 108 111 112\n",
+      "242 87 106 108 111 112\n",
+      "243 7 106 108 111 113\n",
+      "244 86 106 108 111 113\n",
+      "245 49 106 108 111 113\n",
+      "246 87 106 108 111 113\n",
+      "247 2 106 114 116 118\n",
+      "248 88 104 106 108 111\n",
+      "249 89 104 106 108 111\n",
+      "250 84 104 106 108 111\n",
+      "251 90 104 106 108 111\n",
+      "252 3 104 106 114 115\n",
+      "253 41 104 106 114 116\n",
+      "254 42 104 106 114 116\n",
+      "255 43 104 106 114 116\n",
+      "256 6 104 106 114 116\n",
+      "257 2 131 130 132 134\n",
+      "258 1 130 132 134 136\n",
+      "259 4 130 132 134 136\n",
+      "260 5 130 132 134 136\n",
+      "261 6 130 132 134 136\n",
+      "262 7 130 132 134 149\n",
+      "263 8 130 132 134 149\n",
+      "264 9 130 132 134 149\n",
+      "265 6 130 132 134 149\n",
+      "266 50 126 120 118 130\n",
+      "267 51 126 120 118 130\n",
+      "268 52 126 120 118 130\n",
+      "269 53 126 120 118 130\n",
+      "270 50 122 120 118 130\n",
+      "271 51 122 120 118 130\n",
+      "272 52 122 120 118 130\n",
+      "273 53 122 120 118 130\n",
+      "274 3 120 118 130 131\n",
+      "275 17 120 118 130 132\n",
+      "276 18 120 118 130 132\n",
+      "277 19 120 118 130 132\n",
+      "278 6 120 118 130 132\n",
+      "279 2 118 130 132 134\n",
+      "280 62 116 118 120 122\n",
+      "281 63 116 118 120 122\n",
+      "282 52 116 118 120 122\n",
+      "283 64 116 118 120 122\n",
+      "284 62 116 118 120 126\n",
+      "285 63 116 118 120 126\n",
+      "286 52 116 118 120 126\n",
+      "287 64 116 118 120 126\n",
+      "288 3 116 118 130 131\n",
+      "289 41 116 118 130 132\n",
+      "290 42 116 118 130 132\n",
+      "291 43 116 118 130 132\n",
+      "292 6 116 118 130 132\n",
+      "293 2 150 149 151 153\n",
+      "294 1 149 151 153 155\n",
+      "295 4 149 151 153 155\n",
+      "296 5 149 151 153 155\n",
+      "297 6 149 151 153 155\n",
+      "298 7 149 151 153 165\n",
+      "299 8 149 151 153 165\n",
+      "300 9 149 151 153 165\n",
+      "301 6 149 151 153 165\n",
+      "302 12 139 136 134 149\n",
+      "303 13 139 136 134 149\n",
+      "304 14 139 136 134 149\n",
+      "305 15 139 136 134 149\n",
+      "306 3 136 134 149 150\n",
+      "307 17 136 134 149 151\n",
+      "308 18 136 134 149 151\n",
+      "309 19 136 134 149 151\n",
+      "310 6 136 134 149 151\n",
+      "311 20 134 136 139 141\n",
+      "312 21 134 136 139 141\n",
+      "313 22 134 136 139 141\n",
+      "314 23 134 136 139 141\n",
+      "315 20 134 136 139 145\n",
+      "316 21 134 136 139 145\n",
+      "317 22 134 136 139 145\n",
+      "318 23 134 136 139 145\n",
+      "319 2 134 149 151 153\n",
+      "320 24 132 134 136 139\n",
+      "321 25 132 134 136 139\n",
+      "322 14 132 134 136 139\n",
+      "323 26 132 134 136 139\n",
+      "324 3 132 134 149 150\n",
+      "325 41 132 134 149 151\n",
+      "326 42 132 134 149 151\n",
+      "327 43 132 134 149 151\n",
+      "328 6 132 134 149 151\n",
+      "329 2 166 165 167 169\n",
+      "330 1 165 167 169 171\n",
+      "331 4 165 167 169 171\n",
+      "332 5 165 167 169 171\n",
+      "333 6 165 167 169 171\n",
+      "334 7 165 167 169 179\n",
+      "335 8 165 167 169 179\n",
+      "336 9 165 167 169 179\n",
+      "337 6 165 167 169 179\n",
+      "338 50 161 155 153 165\n",
+      "339 51 161 155 153 165\n",
+      "340 52 161 155 153 165\n",
+      "341 53 161 155 153 165\n",
+      "342 50 157 155 153 165\n",
+      "343 51 157 155 153 165\n",
+      "344 52 157 155 153 165\n",
+      "345 53 157 155 153 165\n",
+      "346 3 155 153 165 166\n",
+      "347 17 155 153 165 167\n",
+      "348 18 155 153 165 167\n",
+      "349 19 155 153 165 167\n",
+      "350 6 155 153 165 167\n",
+      "351 2 153 165 167 169\n",
+      "352 62 151 153 155 157\n",
+      "353 63 151 153 155 157\n",
+      "354 52 151 153 155 157\n",
+      "355 64 151 153 155 157\n",
+      "356 62 151 153 155 161\n",
+      "357 63 151 153 155 161\n",
+      "358 52 151 153 155 161\n",
+      "359 64 151 153 155 161\n",
+      "360 3 151 153 165 166\n",
+      "361 41 151 153 165 167\n",
+      "362 42 151 153 165 167\n",
+      "363 43 151 153 165 167\n",
+      "364 6 151 153 165 167\n",
+      "365 2 180 179 181 183\n",
+      "366 1 179 181 183 185\n",
+      "367 4 179 181 183 185\n",
+      "368 5 179 181 183 185\n",
+      "369 6 179 181 183 185\n",
+      "370 7 179 181 183 193\n",
+      "371 8 179 181 183 193\n",
+      "372 9 179 181 183 193\n",
+      "373 6 179 181 183 193\n",
+      "374 91 174 171 169 179\n",
+      "375 92 174 171 169 179\n",
+      "376 93 174 171 169 179\n",
+      "377 94 174 171 169 179\n",
+      "378 3 171 169 179 180\n",
+      "379 17 171 169 179 181\n",
+      "380 18 171 169 179 181\n",
+      "381 19 171 169 179 181\n",
+      "382 6 171 169 179 181\n",
+      "383 7 169 171 174 175\n",
+      "384 95 169 171 174 176\n",
+      "385 96 169 171 174 176\n",
+      "386 97 169 171 174 176\n",
+      "387 98 169 171 174 176\n",
+      "388 2 169 179 181 183\n",
+      "389 99 167 169 171 174\n",
+      "390 100 167 169 171 174\n",
+      "391 93 167 169 171 174\n",
+      "392 101 167 169 171 174\n",
+      "393 3 167 169 179 180\n",
+      "394 41 167 169 179 181\n",
+      "395 42 167 169 179 181\n",
+      "396 43 167 169 179 181\n",
+      "397 6 167 169 179 181\n",
+      "398 2 194 193 195 197\n",
+      "399 1 193 195 197 199\n",
+      "400 4 193 195 197 199\n",
+      "401 5 193 195 197 199\n",
+      "402 6 193 195 197 199\n",
+      "403 7 193 195 197 203\n",
+      "404 8 193 195 197 203\n",
+      "405 9 193 195 197 203\n",
+      "406 6 193 195 197 203\n",
+      "407 44 191 185 183 193\n",
+      "408 45 191 185 183 193\n",
+      "409 46 191 185 183 193\n",
+      "410 47 191 185 183 193\n",
+      "411 50 187 185 183 193\n",
+      "412 51 187 185 183 193\n",
+      "413 52 187 185 183 193\n",
+      "414 53 187 185 183 193\n",
+      "415 3 185 183 193 194\n",
+      "416 17 185 183 193 195\n",
+      "417 18 185 183 193 195\n",
+      "418 19 185 183 193 195\n",
+      "419 6 185 183 193 195\n",
+      "420 2 183 193 195 197\n",
+      "421 62 181 183 185 187\n",
+      "422 63 181 183 185 187\n",
+      "423 52 181 183 185 187\n",
+      "424 64 181 183 185 187\n",
+      "425 65 181 183 185 191\n",
+      "426 66 181 183 185 191\n",
+      "427 46 181 183 185 191\n",
+      "428 67 181 183 185 191\n",
+      "429 3 181 183 193 194\n",
+      "430 41 181 183 193 195\n",
+      "431 42 181 183 193 195\n",
+      "432 43 181 183 193 195\n",
+      "433 6 181 183 193 195\n",
+      "434 2 204 203 205 207\n",
+      "435 1 203 205 207 209\n",
+      "436 4 203 205 207 209\n",
+      "437 5 203 205 207 209\n",
+      "438 6 203 205 207 209\n",
+      "439 7 203 205 207 213\n",
+      "440 8 203 205 207 213\n",
+      "441 9 203 205 207 213\n",
+      "442 6 203 205 207 213\n",
+      "443 3 199 197 203 204\n",
+      "444 17 199 197 203 205\n",
+      "445 18 199 197 203 205\n",
+      "446 19 199 197 203 205\n",
+      "447 6 199 197 203 205\n",
+      "448 2 197 203 205 207\n",
+      "449 3 195 197 203 204\n",
+      "450 41 195 197 203 205\n",
+      "451 42 195 197 203 205\n",
+      "452 43 195 197 203 205\n",
+      "453 6 195 197 203 205\n",
+      "454 2 214 213 215 217\n",
+      "455 1 213 215 217 219\n",
+      "456 4 213 215 217 219\n",
+      "457 5 213 215 217 219\n",
+      "458 6 213 215 217 219\n",
+      "459 7 213 215 217 228\n",
+      "460 8 213 215 217 228\n",
+      "461 9 213 215 217 228\n",
+      "462 6 213 215 217 228\n",
+      "463 3 209 207 213 214\n",
+      "464 17 209 207 213 215\n",
+      "465 18 209 207 213 215\n",
+      "466 19 209 207 213 215\n",
+      "467 6 209 207 213 215\n",
+      "468 2 207 213 215 217\n",
+      "469 3 205 207 213 214\n",
+      "470 41 205 207 213 215\n",
+      "471 42 205 207 213 215\n",
+      "472 43 205 207 213 215\n",
+      "473 6 205 207 213 215\n",
+      "474 2 229 228 230 232\n",
+      "475 1 228 230 232 234\n",
+      "476 4 228 230 232 234\n",
+      "477 5 228 230 232 234\n",
+      "478 6 228 230 232 234\n",
+      "479 7 228 230 232 240\n",
+      "480 8 228 230 232 240\n",
+      "481 9 228 230 232 240\n",
+      "482 6 228 230 232 240\n",
+      "483 27 222 219 217 228\n",
+      "484 28 222 219 217 228\n",
+      "485 14 222 219 217 228\n",
+      "486 29 222 219 217 228\n",
+      "487 3 219 217 228 229\n",
+      "488 17 219 217 228 230\n",
+      "489 18 219 217 228 230\n",
+      "490 19 219 217 228 230\n",
+      "491 6 219 217 228 230\n",
+      "492 30 219 222 225 226\n",
+      "493 31 219 222 225 226\n",
+      "494 30 219 222 225 227\n",
+      "495 31 219 222 225 227\n",
+      "496 34 217 219 222 225\n",
+      "497 35 217 219 222 225\n",
+      "498 36 217 219 222 225\n",
+      "499 37 217 219 222 225\n",
+      "500 2 217 228 230 232\n",
+      "501 38 215 217 219 222\n",
+      "502 39 215 217 219 222\n",
+      "503 14 215 217 219 222\n",
+      "504 40 215 217 219 222\n",
+      "505 3 215 217 228 229\n",
+      "506 41 215 217 228 230\n",
+      "507 42 215 217 228 230\n",
+      "508 43 215 217 228 230\n",
+      "509 6 215 217 228 230\n",
+      "510 2 241 240 242 244\n",
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+      "1930 6 928 930 932 943\n",
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+      "1935 18 912 910 928 930\n",
+      "1936 19 912 910 928 930\n",
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+      "1938 79 912 915 918 921\n",
+      "1939 80 912 915 918 921\n",
+      "1940 81 912 915 918 921\n",
+      "1941 79 910 912 915 918\n",
+      "1942 80 910 912 915 918\n",
+      "1943 81 910 912 915 918\n",
+      "1944 2 910 928 930 932\n",
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+      "1947 41 908 910 928 930\n",
+      "1948 42 908 910 928 930\n",
+      "1949 43 908 910 928 930\n",
+      "1950 6 908 910 928 930\n",
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+      "1952 1 943 945 947 949\n",
+      "1953 4 943 945 947 949\n",
+      "1954 5 943 945 947 949\n",
+      "1955 6 943 945 947 949\n",
+      "1956 7 943 945 947 965\n",
+      "1957 8 943 945 947 965\n",
+      "1958 9 943 945 947 965\n",
+      "1959 6 943 945 947 965\n",
+      "1960 27 937 934 932 943\n",
+      "1961 28 937 934 932 943\n",
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+      "1963 29 937 934 932 943\n",
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+      "1966 18 934 932 943 945\n",
+      "1967 19 934 932 943 945\n",
+      "1968 6 934 932 943 945\n",
+      "1969 30 934 937 940 941\n",
+      "1970 31 934 937 940 941\n",
+      "1971 30 934 937 940 942\n",
+      "1972 31 934 937 940 942\n",
+      "1973 34 932 934 937 940\n",
+      "1974 35 932 934 937 940\n",
+      "1975 36 932 934 937 940\n",
+      "1976 37 932 934 937 940\n",
+      "1977 2 932 943 945 947\n",
+      "1978 38 930 932 934 937\n",
+      "1979 39 930 932 934 937\n",
+      "1980 14 930 932 934 937\n",
+      "1981 40 930 932 934 937\n",
+      "1982 3 930 932 943 944\n",
+      "1983 41 930 932 943 945\n",
+      "1984 42 930 932 943 945\n",
+      "1985 43 930 932 943 945\n",
+      "1986 6 930 932 943 945\n",
+      "1987 2 966 965 967 969\n",
+      "1988 7 965 967 969 972\n",
+      "1989 8 965 967 969 972\n",
+      "1990 9 965 967 969 972\n",
+      "1991 6 965 967 969 972\n",
+      "1992 16 952 949 947 965\n",
+      "1993 16 952 955 958 961\n",
+      "1994 3 949 947 965 966\n",
+      "1995 17 949 947 965 967\n",
+      "1996 18 949 947 965 967\n",
+      "1997 19 949 947 965 967\n",
+      "1998 6 949 947 965 967\n",
+      "1999 79 949 952 955 958\n",
+      "2000 80 949 952 955 958\n",
+      "2001 81 949 952 955 958\n",
+      "2002 79 947 949 952 955\n",
+      "2003 80 947 949 952 955\n",
+      "2004 81 947 949 952 955\n",
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+      "4471 162 851 855 853 854\n",
+      "4472 162 865 869 867 868\n",
+      "4473 162 884 888 886 887\n",
+      "4474 162 906 910 908 909\n",
+      "4475 162 928 932 930 931\n",
+      "4476 162 943 947 945 946\n",
+      "4477 162 965 969 967 968\n",
+      "4478 162 972 976 974 975\n",
+      "4479 162 1000 1007 1009 1010\n",
+      "4480 162 1005 1009 1007 1008\n",
+      "4481 162 1003 1007 1005 1006\n",
+      "4482 162 1001 1005 1003 1004\n",
+      "4483 162 1000 1003 1001 1002\n",
+      "4484 162 991 995 993 994\n",
+      "\n",
+      "\n",
+      "N H C H H C O H O H H H H S\n"
      ]
     }
    ],
@@ -189,7 +10011,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": null,
    "metadata": {
     "collapsed": true
    },
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 4f2f1a1..4d53a55 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -64,7 +64,8 @@ def __init__(self, **kwargs):
         self.lammps_system = None # Basic LAMMPS system for this molecule
         self.hbond_group = None # Hydrogen mass 
         self.unit_system = None
-
+        self.export_to_web = None
+        
     # calculate potential energy and force
     def calculate(self, requests):
         
@@ -157,7 +158,6 @@ def _create_system(self):
 
         return pylmp
 
-
     # LAMMPS UNITS:
     # For style real, these are the units:
 
@@ -187,7 +187,16 @@ def format_lammps_data(self):
         self.mol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')
         parmedmol = med.load_file('/tmp/tmp.prmtop')
 
+         # Get non-bond atom types
+        parmedmol.fill_LJ()
+        max_idx = 0
+        for nonbond_idx in parmedmol.LJ_types.itervalues():
+            if nonbond_idx > max_idx:
+                max_idx = nonbond_idx
+
         datalines =  ""
+        atom_types = ""
+
         datalines += "LAMMPS Description\r\n\r\n"
         datalines += "{0} atoms\r\n".format(len(parmedmol.atoms))
         datalines += "{0} bonds\r\n".format(len(parmedmol.bonds))
@@ -195,14 +204,7 @@ def format_lammps_data(self):
         datalines += "{0} dihedrals\r\n".format(len(parmedmol.dihedrals))
         datalines += "{0} impropers\r\n".format(len(parmedmol.impropers))
         datalines += "\r\n"
-                    
-        # Get non-bond atom types
-        parmedmol.fill_LJ()
-        max_idx = 0
-        for nonbond_idx in parmedmol.LJ_types.itervalues():
-            if nonbond_idx > max_idx:
-                max_idx = nonbond_idx
-            
+                         
         datalines += "{0} atom types\r\n".format(max_idx)
         if len(parmedmol.bond_types) > 0:
             datalines += "{0} bond types\r\n".format(len(parmedmol.bond_types))
@@ -246,9 +248,11 @@ def format_lammps_data(self):
                 if atom.atomic_number == 1 and self.hbond_group is None:
                     self.hbond_group = atom.mass
                 if atom.nb_idx == i:
+                    atom_types += "{0} ".format(self.mol.atoms[atom.idx].symbol)
                     datalines += "{0} {1}\r\n".format(i, atom.mass)
                     break
 
+        atom_types += "\r\n"
         datalines += "\r\n"
         
         # Pair coefficients                   
@@ -362,6 +366,9 @@ def format_lammps_data(self):
             
             datalines += "\r\n"
 
+        # Need both atom types and LAMMPS formatted data for web
+        self.export_to_web = atom_types + datalines
+        # print self.export_to_web
         return datalines
 
 @exports
@@ -513,5 +520,12 @@ def prep(self):
 
         self._prepped = True
 
+    def get_data_for_web(self):
+        self.prep()
+        if self._potential_model.export_to_web is not None:
+            return self._potential_model.export_to_web
+
+
+
 
 

From 23a22b520b082ca3b604872f08ecc307e4c8426e Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Tue, 21 Feb 2017 16:04:03 -0800
Subject: [PATCH 36/45] Removed export since not required anymore

---
 moldesign/models/lammps_model.py | 17 +----------------
 1 file changed, 1 insertion(+), 16 deletions(-)

diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 4d53a55..5d6bc0b 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -64,7 +64,6 @@ def __init__(self, **kwargs):
         self.lammps_system = None # Basic LAMMPS system for this molecule
         self.hbond_group = None # Hydrogen mass 
         self.unit_system = None
-        self.export_to_web = None
         
     # calculate potential energy and force
     def calculate(self, requests):
@@ -195,8 +194,7 @@ def format_lammps_data(self):
                 max_idx = nonbond_idx
 
         datalines =  ""
-        atom_types = ""
-
+        
         datalines += "LAMMPS Description\r\n\r\n"
         datalines += "{0} atoms\r\n".format(len(parmedmol.atoms))
         datalines += "{0} bonds\r\n".format(len(parmedmol.bonds))
@@ -248,11 +246,8 @@ def format_lammps_data(self):
                 if atom.atomic_number == 1 and self.hbond_group is None:
                     self.hbond_group = atom.mass
                 if atom.nb_idx == i:
-                    atom_types += "{0} ".format(self.mol.atoms[atom.idx].symbol)
                     datalines += "{0} {1}\r\n".format(i, atom.mass)
                     break
-
-        atom_types += "\r\n"
         datalines += "\r\n"
         
         # Pair coefficients                   
@@ -367,8 +362,6 @@ def format_lammps_data(self):
             datalines += "\r\n"
 
         # Need both atom types and LAMMPS formatted data for web
-        self.export_to_web = atom_types + datalines
-        # print self.export_to_web
         return datalines
 
 @exports
@@ -520,12 +513,4 @@ def prep(self):
 
         self._prepped = True
 
-    def get_data_for_web(self):
-        self.prep()
-        if self._potential_model.export_to_web is not None:
-            return self._potential_model.export_to_web
-
-
-
-
 

From 4e8813e724120d62d3cda86dcaa060b3e5775147 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Fri, 3 Mar 2017 15:28:38 -0800
Subject: [PATCH 37/45] fixed simulation boz

---
 moldesign-examples/Untitled1.ipynb | 11027 +++------------------------
 moldesign/models/lammps_model.py   |    45 +-
 2 files changed, 1191 insertions(+), 9881 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 4286d82..cee7884 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -78,7 +78,7 @@
    },
    "outputs": [],
    "source": [
-    "mol = mdt.Molecule([res for res in mol.residues if res.type == \"protein\"])"
+    "mol = mdt.Molecule(mol.residues[0:5])"
    ]
   },
   {
@@ -95,10 +95,17 @@
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "967b76f58944416ba07cd68c40dd85d9"
+       "model_id": "cc471eddd41e4dae855a017dc65b681d"
       }
      },
      "metadata": {},
@@ -124,11 +131,117 @@
    "metadata": {
     "collapsed": false
    },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "ATOM      1  N   LEU 1   1      10.367  29.903  18.753  0.00  0.00           N  \n",
+      "ATOM      2  H   LEU 1   1       9.608  30.434  19.156  0.00  0.00           H  \n",
+      "ATOM      3  H2  LEU 1   1      10.313  29.972  17.747  0.00  0.00           H  \n",
+      "ATOM      4  H3  LEU 1   1      11.223  30.147  19.230  0.00  0.00           H  \n",
+      "ATOM      5  CA  LEU 1   1      10.139  28.458  19.063  0.00  0.00           C  \n",
+      "ATOM      6  HA  LEU 1   1      10.058  27.884  18.140  0.00  0.00           H  \n",
+      "ATOM      7  CB  LEU 1   1      11.320  27.909  19.881  0.00  0.00           C  \n",
+      "ATOM      8  HB2 LEU 1   1      12.162  28.232  19.268  0.00  0.00           H  \n",
+      "ATOM      9  HB3 LEU 1   1      11.307  28.480  20.809  0.00  0.00           H  \n",
+      "ATOM     10  CG  LEU 1   1      11.465  26.413  20.202  0.00  0.00           C  \n",
+      "ATOM     11  HG  LEU 1   1      12.445  26.239  20.647  0.00  0.00           H  \n",
+      "ATOM     12  CD1 LEU 1   1      10.381  25.970  21.174  0.00  0.00           C  \n",
+      "ATOM     13 HD11 LEU 1   1       9.401  26.144  20.730  0.00  0.00           H  \n",
+      "ATOM     14 HD12 LEU 1   1      10.498  24.908  21.391  0.00  0.00           H  \n",
+      "ATOM     15 HD13 LEU 1   1      10.466  26.541  22.099  0.00  0.00           H  \n",
+      "ATOM     16  CD2 LEU 1   1      11.411  25.600  18.911  0.00  0.00           C  \n",
+      "ATOM     17 HD21 LEU 1   1      12.224  25.908  18.253  0.00  0.00           H  \n",
+      "ATOM     18 HD22 LEU 1   1      11.514  24.540  19.144  0.00  0.00           H  \n",
+      "ATOM     19 HD23 LEU 1   1      10.457  25.771  18.413  0.00  0.00           H  \n",
+      "ATOM     20  C   LEU 1   1       8.825  28.264  19.831  0.00  0.00           C  \n",
+      "ATOM     21  O   LEU 1   1       8.609  28.856  20.898  0.00  0.00           O  \n",
+      "ATOM     22  N   GLU 1   2       7.938  27.442  19.282  0.00  0.00           N  \n",
+      "ATOM     23  H   GLU 1   2       8.112  27.013  18.384  0.00  0.00           H  \n",
+      "ATOM     24  CA  GLU 1   2       6.670  27.173  19.940  0.00  0.00           C  \n",
+      "ATOM     25  HA  GLU 1   2       6.458  27.950  20.674  0.00  0.00           H  \n",
+      "ATOM     26  CB  GLU 1   2       5.536  27.153  18.905  0.00  0.00           C  \n",
+      "ATOM     27  HB2 GLU 1   2       5.761  26.361  18.191  0.00  0.00           H  \n",
+      "ATOM     28  HB3 GLU 1   2       4.615  26.912  19.436  0.00  0.00           H  \n",
+      "ATOM     29  CG  GLU 1   2       5.362  28.483  18.156  0.00  0.00           C  \n",
+      "ATOM     30  HG2 GLU 1   2       5.025  29.230  18.875  0.00  0.00           H  \n",
+      "ATOM     31  HG3 GLU 1   2       6.343  28.764  17.774  0.00  0.00           H  \n",
+      "ATOM     32  CD  GLU 1   2       4.373  28.407  17.004  0.00  0.00           C  \n",
+      "ATOM     33  OE1 GLU 1   2       3.201  28.052  17.242  0.00  0.00           O  \n",
+      "ATOM     34  OE2 GLU 1   2       4.769  28.715  15.854  0.00  0.00           O  \n",
+      "ATOM     35  C   GLU 1   2       6.745  25.834  20.688  0.00  0.00           C  \n",
+      "ATOM     36  O   GLU 1   2       7.260  24.832  20.172  0.00  0.00           O  \n",
+      "ATOM     37  N   THR 1   3       6.262  25.826  21.924  0.00  0.00           N  \n",
+      "ATOM     38  H   THR 1   3       5.886  26.667  22.339  0.00  0.00           H  \n",
+      "ATOM     39  CA  THR 1   3       6.251  24.597  22.717  0.00  0.00           C  \n",
+      "ATOM     40  HA  THR 1   3       6.835  23.831  22.206  0.00  0.00           H  \n",
+      "ATOM     41  CB  THR 1   3       6.835  24.805  24.111  0.00  0.00           C  \n",
+      "ATOM     42  HB  THR 1   3       6.709  23.889  24.688  0.00  0.00           H  \n",
+      "ATOM     43  CG2 THR 1   3       8.310  25.148  24.024  0.00  0.00           C  \n",
+      "ATOM     44 HG21 THR 1   3       8.437  26.064  23.447  0.00  0.00           H  \n",
+      "ATOM     45 HG22 THR 1   3       8.710  25.293  25.028  0.00  0.00           H  \n",
+      "ATOM     46 HG23 THR 1   3       8.845  24.334  23.535  0.00  0.00           H  \n",
+      "ATOM     47  OG1 THR 1   3       6.134  25.868  24.757  0.00  0.00           O  \n",
+      "ATOM     48  HG1 THR 1   3       6.497  26.004  25.635  0.00  0.00           H  \n",
+      "ATOM     49  C   THR 1   3       4.810  24.135  22.868  0.00  0.00           C  \n",
+      "ATOM     50  O   THR 1   3       3.882  24.944  22.860  0.00  0.00           O  \n",
+      "ATOM     51  N   PHE 1   4       4.627  22.826  23.001  0.00  0.00           N  \n",
+      "ATOM     52  H   PHE 1   4       5.424  22.206  22.999  0.00  0.00           H  \n",
+      "ATOM     53  CA  PHE 1   4       3.301  22.245  23.141  0.00  0.00           C  \n",
+      "ATOM     54  HA  PHE 1   4       2.590  23.004  23.469  0.00  0.00           H  \n",
+      "ATOM     55  CB  PHE 1   4       2.836  21.690  21.793  0.00  0.00           C  \n",
+      "ATOM     56  HB2 PHE 1   4       3.612  21.009  21.444  0.00  0.00           H  \n",
+      "ATOM     57  HB3 PHE 1   4       1.884  21.161  21.842  0.00  0.00           H  \n",
+      "ATOM     58  CG  PHE 1   4       2.686  22.748  20.738  0.00  0.00           C  \n",
+      "ATOM     59  CD1 PHE 1   4       3.776  23.144  19.973  0.00  0.00           C  \n",
+      "ATOM     60  HD1 PHE 1   4       4.728  22.627  20.093  0.00  0.00           H  \n",
+      "ATOM     61  CE1 PHE 1   4       3.661  24.194  19.056  0.00  0.00           C  \n",
+      "ATOM     62  HE1 PHE 1   4       4.522  24.500  18.461  0.00  0.00           H  \n",
+      "ATOM     63  CZ  PHE 1   4       2.441  24.850  18.904  0.00  0.00           C  \n",
+      "ATOM     64  HZ  PHE 1   4       2.349  25.670  18.192  0.00  0.00           H  \n",
+      "ATOM     65  CE2 PHE 1   4       1.339  24.458  19.662  0.00  0.00           C  \n",
+      "ATOM     66  HE2 PHE 1   4       0.381  24.966  19.546  0.00  0.00           H  \n",
+      "ATOM     67  CD2 PHE 1   4       1.467  23.407  20.575  0.00  0.00           C  \n",
+      "ATOM     68  HD2 PHE 1   4       0.609  23.094  21.169  0.00  0.00           H  \n",
+      "ATOM     69  C   PHE 1   4       3.342  21.129  24.166  0.00  0.00           C  \n",
+      "ATOM     70  O   PHE 1   4       4.404  20.554  24.413  0.00  0.00           O  \n",
+      "ATOM     71  N   PRO 1   5       2.195  20.816  24.794  0.00  0.00           N  \n",
+      "ATOM     72  CD  PRO 1   5       0.893  21.496  24.682  0.00  0.00           C  \n",
+      "ATOM     73  HD2 PRO 1   5       0.349  21.124  23.813  0.00  0.00           H  \n",
+      "ATOM     74  HD3 PRO 1   5       1.039  22.572  24.585  0.00  0.00           H  \n",
+      "ATOM     75  CG  PRO 1   5       0.234  21.122  25.978  0.00  0.00           C  \n",
+      "ATOM     76  HG2 PRO 1   5      -0.851  21.183  25.888  0.00  0.00           H  \n",
+      "ATOM     77  HG3 PRO 1   5       0.569  21.778  26.781  0.00  0.00           H  \n",
+      "ATOM     78  CB  PRO 1   5       0.686  19.710  26.216  0.00  0.00           C  \n",
+      "ATOM     79  HB2 PRO 1   5       0.120  19.062  25.547  0.00  0.00           H  \n",
+      "ATOM     80  HB3 PRO 1   5       0.602  19.339  27.238  0.00  0.00           H  \n",
+      "ATOM     81  CA  PRO 1   5       2.151  19.740  25.792  0.00  0.00           C  \n",
+      "ATOM     82  HA  PRO 1   5       2.836  19.980  26.605  0.00  0.00           H  \n",
+      "ATOM     83  C   PRO 1   5       2.559  18.416  25.160  0.00  0.00           C  \n",
+      "ATOM     84  O   PRO 1   5       2.320  18.174  23.964  0.00  0.00           O  \n",
+      "ATOM     85  OXT PRO 1   5       3.024  17.512  25.851  0.00  0.00           O  \n",
+      "TER      86      PRO 1   5\n",
+      "END                                                                             \n",
+      "\n"
+     ]
+    }
+   ],
+   "source": [
+    "print mdmol.write('pdb')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "metadata": {
+    "collapsed": false
+   },
    "outputs": [
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "83e9d053356b4dfd974555a684daa766"
+       "model_id": "800a83f1471b4359afb6bb0ede665963"
       }
      },
      "metadata": {},
@@ -142,7 +255,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 9,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "# mdmol.write('pdb')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
@@ -153,7 +277,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
@@ -163,9847 +287,1037 @@
      "output_type": "stream",
      "text": [
       "LAMMPS output is captured by PyLammps wrapper\n",
-      "LAMMPS Description\n",
-      "\n",
-      "1013 atoms\n",
-      "1024 bonds\n",
-      "1862 angles\n",
-      "4484 dihedrals\n",
-      "0 impropers\n",
-      "\n",
-      "14 atom types\n",
-      "60 bond types\n",
-      "140 angle types\n",
-      "163 dihedral types\n",
-      "\n",
-      "-200 200 xlo xhi\n",
-      "-200 200 ylo yhi\n",
-      "-200 200 zlo zhi\n",
-      "\n",
-      "Masses\n",
-      "\n",
-      "1 14.01\n",
-      "2 1.008\n",
-      "3 12.01\n",
-      "4 1.008\n",
-      "5 1.008\n",
-      "6 12.01\n",
-      "7 16.0\n",
-      "8 1.008\n",
-      "9 16.0\n",
-      "10 1.008\n",
-      "11 1.008\n",
-      "12 1.008\n",
-      "13 1.008\n",
-      "14 32.06\n",
-      "\n",
-      "Pair Coeffs\n",
-      "\n",
-      "1 0.169999999918 3.24999852403 0.169999999918 3.24999852403\n",
-      "2 0.0157000000042 1.06907846172 0.0157000000042 1.06907846172\n",
-      "3 0.109399999916 3.39966950845 0.109399999916 3.39966950845\n",
-      "4 0.0157000000627 1.95997717901 0.0157000000627 1.95997717901\n",
-      "5 0.0157000000262 2.64953278726 0.0157000000262 2.64953278726\n",
-      "6 0.0860000001284 3.39966950794 0.0860000001284 3.39966950794\n",
-      "7 0.209999999842 2.95992190164 0.209999999842 2.95992190164\n",
-      "8 0.0157000000985 2.47135304264 0.0157000000985 2.47135304264\n",
-      "9 0.210400000249 3.06647338746 0.210400000249 3.06647338746\n",
-      "10 0 0.0 0 0.0\n",
-      "11 0.0150000000642 2.59964245874 0.0150000000642 2.59964245874\n",
-      "12 0.0150000000333 2.42146271546 0.0150000000333 2.42146271546\n",
-      "13 0.0149999999915 2.51055258758 0.0149999999915 2.51055258758\n",
-      "14 0.25 3.56359487256 0.25 3.56359487256\n",
-      "\n",
-      "Bond Coeffs\n",
-      "\n",
-      "1 570.0 1.229\n",
-      "2 490.0 1.335\n",
-      "3 340.0 1.09\n",
-      "4 340.0 1.09\n",
-      "5 310.0 1.526\n",
-      "6 340.0 1.09\n",
-      "7 310.0 1.526\n",
-      "8 340.0 1.09\n",
-      "9 310.0 1.526\n",
-      "10 317.0 1.522\n",
-      "11 434.0 1.01\n",
-      "12 367.0 1.471\n",
-      "13 656.0 1.25\n",
-      "14 317.0 1.522\n",
-      "15 310.0 1.526\n",
-      "16 340.0 1.09\n",
-      "17 434.0 1.01\n",
-      "18 337.0 1.449\n",
-      "19 553.0 0.96\n",
-      "20 340.0 1.09\n",
-      "21 320.0 1.41\n",
-      "22 310.0 1.526\n",
-      "23 367.0 1.08\n",
-      "24 469.0 1.4\n",
-      "25 317.0 1.51\n",
-      "26 310.0 1.526\n",
-      "27 310.0 1.526\n",
-      "28 340.0 1.09\n",
-      "29 337.0 1.449\n",
-      "30 317.0 1.522\n",
-      "31 434.0 1.01\n",
-      "32 481.0 1.34\n",
-      "33 340.0 1.09\n",
-      "34 337.0 1.463\n",
-      "35 340.0 1.09\n",
-      "36 310.0 1.526\n",
-      "37 310.0 1.526\n",
-      "38 340.0 1.09\n",
-      "39 320.0 1.41\n",
-      "40 340.0 1.09\n",
-      "41 367.0 1.471\n",
-      "42 367.0 1.08\n",
-      "43 434.0 1.01\n",
-      "44 427.0 1.381\n",
-      "45 367.0 1.08\n",
-      "46 477.0 1.343\n",
-      "47 488.0 1.335\n",
-      "48 410.0 1.394\n",
-      "49 518.0 1.371\n",
-      "50 317.0 1.504\n",
-      "51 227.0 1.81\n",
-      "52 227.0 1.81\n",
-      "53 469.0 1.404\n",
-      "54 469.0 1.4\n",
-      "55 447.0 1.419\n",
-      "56 428.0 1.38\n",
-      "57 546.0 1.352\n",
-      "58 388.0 1.459\n",
-      "59 317.0 1.495\n",
-      "60 656.0 1.25\n",
-      "\n",
-      "Angle Coeffs\n",
-      "\n",
-      "1 80.0 122.900052672\n",
-      "2 50.0 120.000051429\n",
-      "3 50.0 121.900052243\n",
-      "4 35.0 109.500046929\n",
-      "5 40.0 109.500046929\n",
-      "6 50.0 109.500046929\n",
-      "7 50.0 109.500046929\n",
-      "8 50.0 109.500046929\n",
-      "9 35.0 109.500046929\n",
-      "10 63.0 111.100047615\n",
-      "11 50.0 109.500046929\n",
-      "12 40.0 109.500046929\n",
-      "13 50.0 109.500046929\n",
-      "14 50.0 109.500046929\n",
-      "15 50.0 109.500046929\n",
-      "16 40.0 109.500046929\n",
-      "17 80.0 120.400051601\n",
-      "18 70.0 116.600049972\n",
-      "19 50.0 109.500046929\n",
-      "20 35.0 109.500046929\n",
-      "21 50.0 109.500046929\n",
-      "22 80.0 111.200047658\n",
-      "23 80.0 111.200047658\n",
-      "24 80.0 126.000054001\n",
-      "25 50.0 109.500046929\n",
-      "26 70.0 117.000050143\n",
-      "27 50.0 109.500046929\n",
-      "28 63.0 111.100047615\n",
-      "29 50.0 109.500046929\n",
-      "30 50.0 109.500046929\n",
-      "31 40.0 109.500046929\n",
-      "32 50.0 118.040050474\n",
-      "33 50.0 109.500046929\n",
-      "34 80.0 109.700047015\n",
-      "35 63.0 110.100047186\n",
-      "36 50.0 109.500046929\n",
-      "37 50.0 109.500046929\n",
-      "38 50.0 109.500046929\n",
-      "39 63.0 111.100047615\n",
-      "40 55.0 108.5000465\n",
-      "41 50.0 109.500046929\n",
-      "42 50.0 109.500046929\n",
-      "43 40.0 109.500046929\n",
-      "44 50.0 109.500046929\n",
-      "45 80.0 109.700047015\n",
-      "46 50.0 121.900052243\n",
-      "47 50.0 120.000051429\n",
-      "48 63.0 120.000051429\n",
-      "49 50.0 109.500046929\n",
-      "50 63.0 111.100047615\n",
-      "51 70.0 120.000051429\n",
-      "52 50.0 109.500046929\n",
-      "53 50.0 109.500046929\n",
-      "54 63.0 114.000048858\n",
-      "55 80.0 109.700047015\n",
-      "56 50.0 109.500046929\n",
-      "57 40.0 109.500046929\n",
-      "58 50.0 109.500046929\n",
-      "59 35.0 109.500046929\n",
-      "60 50.0 118.000050572\n",
-      "61 40.0 109.500046929\n",
-      "62 50.0 109.500046929\n",
-      "63 80.0 109.700047015\n",
-      "64 63.0 111.100047615\n",
-      "65 50.0 109.500046929\n",
-      "66 35.0 120.000051429\n",
-      "67 50.0 109.500046929\n",
-      "68 80.0 120.400051601\n",
-      "69 70.0 116.600049972\n",
-      "70 63.0 111.100047615\n",
-      "71 35.0 120.000051429\n",
-      "72 70.0 120.000051429\n",
-      "73 50.0 120.000051429\n",
-      "74 50.0 109.500046929\n",
-      "75 35.0 109.500046929\n",
-      "76 50.0 118.400050743\n",
-      "77 50.0 123.200052801\n",
-      "78 50.0 109.500046929\n",
-      "79 35.0 109.500046929\n",
-      "80 50.0 109.500046929\n",
-      "81 80.0 111.200047658\n",
-      "82 63.0 111.100047615\n",
-      "83 40.0 109.500046929\n",
-      "84 50.0 109.500046929\n",
-      "85 50.0 109.500046929\n",
-      "86 40.0 109.500046929\n",
-      "87 80.0 109.700047015\n",
-      "88 35.0 109.500046929\n",
-      "89 50.0 109.500046929\n",
-      "90 35.0 109.500046929\n",
-      "91 55.0 108.5000465\n",
-      "92 50.0 109.500046929\n",
-      "93 50.0 109.500046929\n",
-      "94 50.0 109.500046929\n",
-      "95 35.0 109.500046929\n",
-      "96 50.0 109.500046929\n",
-      "97 50.0 109.500046929\n",
-      "98 80.0 111.200047658\n",
-      "99 50.0 120.000051429\n",
-      "100 50.0 120.000051429\n",
-      "101 50.0 120.000051429\n",
-      "102 50.0 120.000051429\n",
-      "103 70.0 120.000051429\n",
-      "104 70.0 120.000051429\n",
-      "105 50.0 120.000051429\n",
-      "106 70.0 120.000051429\n",
-      "107 70.0 117.000050143\n",
-      "108 70.0 120.000051429\n",
-      "109 50.0 120.000051429\n",
-      "110 50.0 109.500046929\n",
-      "111 70.0 120.000051429\n",
-      "112 70.0 120.000051429\n",
-      "113 63.0 113.100048472\n",
-      "114 50.0 109.500046929\n",
-      "115 50.0 109.500046929\n",
-      "116 62.0 98.9000423861\n",
-      "117 50.0 109.500046929\n",
-      "118 50.0 114.700049158\n",
-      "119 50.0 120.000051429\n",
-      "120 63.0 120.000051429\n",
-      "121 63.0 122.700052586\n",
-      "122 50.0 120.000051429\n",
-      "123 63.0 120.000051429\n",
-      "124 63.0 116.2000498\n",
-      "125 50.0 123.100052758\n",
-      "126 70.0 132.800056915\n",
-      "127 70.0 104.400044743\n",
-      "128 63.0 106.4000456\n",
-      "129 70.0 111.600047829\n",
-      "130 50.0 120.000051429\n",
-      "131 70.0 108.700046586\n",
-      "132 63.0 108.800046629\n",
-      "133 63.0 134.900057815\n",
-      "134 50.0 109.500046929\n",
-      "135 70.0 125.000053572\n",
-      "136 70.0 128.600055115\n",
-      "137 63.0 115.600049543\n",
-      "138 63.0 111.100047615\n",
-      "139 80.0 126.000054001\n",
-      "140 70.0 117.000050143\n",
-      "\n",
-      "Dihedral Coeffs\n",
-      "\n",
-      "1 2.0 1 1\n",
-      "2 2.5 -1 2\n",
-      "3 0.0 1 2\n",
-      "4 1.8 1 2\n",
-      "5 0.8 1 3\n",
-      "6 0.0 1 4\n",
-      "7 0.0 1 1\n",
-      "8 0.27 1 2\n",
-      "9 0.42 1 3\n",
-      "10 0.16 1 3\n",
-      "11 0.15 1 3\n",
-      "12 0.706 1 1\n",
-      "13 0.62 -1 2\n",
-      "14 0.144 1 3\n",
-      "15 0.19 1 4\n",
-      "16 0.155555556 1 3\n",
-      "17 0.2 1 1\n",
-      "18 0.2 1 2\n",
-      "19 0.4 1 3\n",
-      "20 0.379 1 1\n",
-      "21 0.027 -1 2\n",
-      "22 0.142 1 3\n",
-      "23 0.179 1 4\n",
-      "24 0.098 1 1\n",
-      "25 0.259 -1 2\n",
-      "26 0.073 1 4\n",
-      "27 0.421 -1 1\n",
-      "28 0.393 -1 2\n",
-      "29 0.145 1 4\n",
-      "30 0.39 -1 2\n",
-      "31 0.064 1 4\n",
-      "32 0.8 1 1\n",
-      "33 0.08 -1 3\n",
-      "34 1.367 -1 1\n",
-      "35 0.222 -1 2\n",
-      "36 0.608 -1 3\n",
-      "37 0.056 -1 4\n",
-      "38 0.1 -1 1\n",
-      "39 0.184 -1 2\n",
-      "40 0.078 1 4\n",
-      "41 0.45 -1 1\n",
-      "42 1.58 -1 2\n",
-      "43 0.55 -1 3\n",
-      "44 0.697 -1 1\n",
-      "45 0.119 -1 2\n",
-      "46 0.315 1 3\n",
-      "47 0.156 1 4\n",
-      "48 0.25 1 1\n",
-      "49 0.0 1 3\n",
-      "50 0.406 -1 1\n",
-      "51 0.289 -1 2\n",
-      "52 0.148 1 3\n",
-      "53 0.112 1 4\n",
-      "54 0.643 1 1\n",
-      "55 0.079 -1 2\n",
-      "56 0.236 1 3\n",
-      "57 0.048 1 4\n",
-      "58 0.166666667 1 3\n",
-      "59 0.006 -1 1\n",
-      "60 0.251 1 2\n",
-      "61 0.013 1 4\n",
-      "62 0.337 1 1\n",
-      "63 0.216 -1 2\n",
-      "64 0.001 -1 4\n",
-      "65 0.674 1 1\n",
-      "66 0.006 1 2\n",
-      "67 0.095 1 4\n",
-      "68 2.0 1 2\n",
-      "69 3.625 -1 2\n",
-      "70 0.055 1 1\n",
-      "71 0.469 -1 2\n",
-      "72 0.192 1 3\n",
-      "73 0.012 -1 4\n",
-      "74 0.069 -1 2\n",
-      "75 0.048 -1 4\n",
-      "76 0.012 -1 1\n",
-      "77 0.29 -1 2\n",
-      "78 0.007 -1 4\n",
-      "79 0.2 -1 1\n",
-      "80 0.25 -1 2\n",
-      "81 0.18 1 3\n",
-      "82 0.424 1 1\n",
-      "83 0.459 -1 2\n",
-      "84 0.058 1 3\n",
-      "85 0.154 1 4\n",
-      "86 0.769 -1 2\n",
-      "87 0.031 -1 4\n",
-      "88 2.154 -1 1\n",
-      "89 0.647 -1 2\n",
-      "90 0.089 1 4\n",
-      "91 1.046 1 1\n",
-      "92 0.303 -1 2\n",
-      "93 0.033 1 3\n",
-      "94 0.107 1 4\n",
-      "95 0.828 -1 1\n",
-      "96 0.485 -1 2\n",
-      "97 0.301 -1 3\n",
-      "98 0.008 1 4\n",
-      "99 0.688 -1 1\n",
-      "100 0.297 -1 2\n",
-      "101 0.059 1 4\n",
-      "102 2.4 -1 2\n",
-      "103 0.661 -1 1\n",
-      "104 0.218 -1 2\n",
-      "105 0.401 1 3\n",
-      "106 0.129 1 4\n",
-      "107 0.211 1 1\n",
-      "108 0.444 1 2\n",
-      "109 0.267 1 3\n",
-      "110 0.007 1 4\n",
-      "111 0.666 1 1\n",
-      "112 0.246 -1 2\n",
-      "113 0.16 1 4\n",
-      "114 1.5 -1 2\n",
-      "115 2.325 -1 2\n",
-      "116 5.375 -1 2\n",
-      "117 0.143 -1 1\n",
-      "118 0.244 -1 2\n",
-      "119 0.219 1 3\n",
-      "120 0.025 1 4\n",
-      "121 5.0 -1 2\n",
-      "122 0.69 1 1\n",
-      "123 0.204 1 2\n",
-      "124 0.74 1 3\n",
-      "125 0.047 -1 4\n",
-      "126 0.306 -1 1\n",
-      "127 0.221 -1 2\n",
-      "128 0.333333333 1 3\n",
-      "129 0.247 -1 1\n",
-      "130 0.442 1 2\n",
-      "131 0.414 1 3\n",
-      "132 0.057 1 4\n",
-      "133 0.417 1 1\n",
-      "134 0.245 1 2\n",
-      "135 0.016 1 3\n",
-      "136 0.028 1 4\n",
-      "137 3.0 -1 2\n",
-      "138 3.5 -1 2\n",
-      "139 1.525 -1 2\n",
-      "140 6.525 -1 2\n",
-      "141 1.675 -1 2\n",
-      "142 0.017 -1 1\n",
-      "143 0.353 -1 2\n",
-      "144 0.234 1 3\n",
-      "145 0.074 1 4\n",
-      "146 0.365 1 1\n",
-      "147 0.408 1 2\n",
-      "148 0.819 1 3\n",
-      "149 0.095 -1 4\n",
-      "150 0.079 1 1\n",
-      "151 0.313 -1 2\n",
-      "152 0.031 1 4\n",
-      "153 0.609 -1 1\n",
-      "154 0.845 -1 2\n",
-      "155 0.085 -1 3\n",
-      "156 0.042 1 4\n",
-      "157 0.196 -1 1\n",
-      "158 0.083 1 2\n",
-      "159 0.412 -1 3\n",
-      "160 0.138 1 4\n",
-      "161 10.5 -1 2\n",
-      "162 1.1 -1 2\n",
-      "163 1.0 -1 2\n",
-      "\n",
-      "Atoms\n",
-      "\n",
-      "1 1 1 0.101 10.367 29.903 18.753 0 0 0\n",
-      "2 1 2 0.2148 9.6081971 30.4339133 19.1560511 0 0 0\n",
-      "3 1 2 0.2148 10.3127893 29.9718557 17.7468089 0 0 0\n",
-      "4 1 2 0.2148 11.2230581 30.1465171 19.2304553 0 0 0\n",
-      "5 1 3 0.0104 10.139 28.458 19.063 0 0 0\n",
-      "6 1 4 0.1053 10.0578815 27.8839437 18.1399733 0 0 0\n",
-      "7 1 3 -0.0244 11.32 27.909 19.881 0 0 0\n",
-      "8 1 5 0.0256 12.161578 28.2321079 19.2682627 0 0 0\n",
-      "9 1 5 0.0256 11.3068406 28.4799489 20.8094095 0 0 0\n",
-      "10 1 3 0.3421 11.465 26.413 20.202 0 0 0\n",
-      "11 1 5 -0.038 12.4447601 26.2387629 20.646761 0 0 0\n",
-      "12 1 3 -0.4106 10.381 25.97 21.174 0 0 0\n",
-      "13 1 5 0.098 9.4008932 26.1435106 20.7297213 0 0 0\n",
-      "14 1 5 0.098 10.4983347 24.9082035 21.3906138 0 0 0\n",
-      "15 1 5 0.098 10.4662804 26.5405484 22.0988255 0 0 0\n",
-      "16 1 3 -0.4104 11.411 25.6 18.911 0 0 0\n",
-      "17 1 5 0.098 12.2236515 25.9077186 18.252968 0 0 0\n",
-      "18 1 5 0.098 11.5142151 24.5401743 19.143846 0 0 0\n",
-      "19 1 5 0.098 10.4565229 25.7708032 18.4131056 0 0 0\n",
-      "20 1 6 0.612300000549 8.825 28.264 19.831 0 0 0\n",
-      "21 1 7 -0.571300000549 8.609 28.856 20.898 0 0 0\n",
-      "22 2 1 -0.5163 7.938 27.442 19.282 0 0 0\n",
-      "23 2 2 0.2936 8.112188 27.0129203 18.3844208 0 0 0\n",
-      "24 2 3 0.0397 6.67 27.173 19.94 0 0 0\n",
-      "25 2 8 0.1105 6.4576124 27.949937 20.6744111 0 0 0\n",
-      "26 2 3 0.056 5.536 27.153 18.905 0 0 0\n",
-      "27 2 5 -0.0173 5.7610083 26.360864 18.1908634 0 0 0\n",
-      "28 2 5 -0.0173 4.6149949 26.9120552 19.4358438 0 0 0\n",
-      "29 2 3 0.0136 5.362 28.483 18.156 0 0 0\n",
-      "30 2 5 -0.0425 5.0252173 29.2298095 18.874995 0 0 0\n",
-      "31 2 5 -0.0425 6.3434803 28.7638404 17.7739997 0 0 0\n",
-      "32 2 6 0.805399998902 4.373 28.407 17.004 0 0 0\n",
-      "33 2 7 -0.818799997805 3.201 28.052 17.242 0 0 0\n",
-      "34 2 7 -0.818799997805 4.769 28.715 15.854 0 0 0\n",
-      "35 2 6 0.5366 6.745 25.834 20.688 0 0 0\n",
-      "36 2 7 -0.581900001646 7.26 24.832 20.172 0 0 0\n",
-      "37 3 1 -0.4157 6.262 25.826 21.924 0 0 0\n",
-      "38 3 2 0.2719 5.8859985 26.666739 22.3385842 0 0 0\n",
-      "39 3 3 -0.0389 6.251 24.597 22.717 0 0 0\n",
-      "40 3 8 0.1007 6.8345393 23.8314885 22.2055576 0 0 0\n",
-      "41 3 3 0.3654 6.835 24.805 24.111 0 0 0\n",
-      "42 3 8 0.0043 6.7086407 23.8891447 24.6883584 0 0 0\n",
-      "43 3 3 -0.2438 8.31 25.148 24.024 0 0 0\n",
-      "44 3 5 0.0642 8.4371258 26.0640615 23.4471378 0 0 0\n",
-      "45 3 5 0.0642 8.7096883 25.292861 25.0276751 0 0 0\n",
-      "46 3 5 0.0642 8.8446185 24.3339054 23.5345782 0 0 0\n",
-      "47 3 9 -0.676099998354 6.134 25.868 24.757 0 0 0\n",
-      "48 3 10 0.4102 6.497263 26.0036624 25.6352005 0 0 0\n",
-      "49 3 6 0.597300000549 4.81 24.135 22.868 0 0 0\n",
-      "50 3 7 -0.567900001646 3.882 24.944 22.86 0 0 0\n",
-      "51 4 1 -0.4157 4.627 22.826 23.001 0 0 0\n",
-      "52 4 2 0.2719 5.4239262 22.2055117 22.9994908 0 0 0\n",
-      "53 4 3 -0.0024 3.301 22.245 23.141 0 0 0\n",
-      "54 4 8 0.0978 2.5904904 23.0037029 23.4690933 0 0 0\n",
-      "55 4 3 -0.0343 2.836 21.69 21.793 0 0 0\n",
-      "56 4 5 0.0295 3.6122523 21.0091682 21.4437154 0 0 0\n",
-      "57 4 5 0.0295 1.8842852 21.1608645 21.8415253 0 0 0\n",
-      "58 4 6 0.0118 2.686 22.748 20.738 0 0 0\n",
-      "59 4 6 -0.1256 3.776 23.144 19.973 0 0 0\n",
-      "60 4 11 0.133 4.7281356 22.6271827 20.0931566 0 0 0\n",
-      "61 4 6 -0.1704 3.661 24.194 19.056 0 0 0\n",
-      "62 4 11 0.143 4.5218755 24.4995216 18.4613148 0 0 0\n",
-      "63 4 6 -0.1072 2.441 24.85 18.904 0 0 0\n",
-      "64 4 11 0.1297 2.3487737 25.6700563 18.1918891 0 0 0\n",
-      "65 4 6 -0.1704 1.339 24.458 19.662 0 0 0\n",
-      "66 4 11 0.143 0.3814516 24.9657252 19.5461713 0 0 0\n",
-      "67 4 6 -0.1256 1.467 23.407 20.575 0 0 0\n",
-      "68 4 11 0.133 0.6086692 23.0938449 21.1693922 0 0 0\n",
-      "69 4 6 0.597300000549 3.342 21.129 24.166 0 0 0\n",
-      "70 4 7 -0.567900001646 4.404 20.554 24.413 0 0 0\n",
-      "71 5 1 -0.2548 2.195 20.816 24.794 0 0 0\n",
-      "72 5 3 0.0192 0.893 21.496 24.682 0 0 0\n",
-      "73 5 8 0.0391 0.349422 21.1242394 23.813428 0 0 0\n",
-      "74 5 8 0.0391 1.0391313 22.5718299 24.5853842 0 0 0\n",
-      "75 5 3 0.0189 0.234 21.122 25.978 0 0 0\n",
-      "76 5 5 0.0213 -0.8505723 21.1829188 25.8880507 0 0 0\n",
-      "77 5 5 0.0213 0.5688803 21.7783279 26.7812374 0 0 0\n",
-      "78 5 3 -0.007 0.686 19.71 26.216 0 0 0\n",
-      "79 5 5 0.0253 0.1199255 19.0616843 25.5471611 0 0 0\n",
-      "80 5 5 0.0253 0.6020643 19.3393435 27.2376008 0 0 0\n",
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-      "867 57 1 -0.4157 14.694 5.961 20.433 0 0 0\n",
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-      "869 57 3 -0.0518 14.157 6.297 21.746 0 0 0\n",
-      "870 57 8 0.0922 14.0327351 5.3918578 22.3404536 0 0 0\n",
-      "871 57 3 -0.1102 15.119 7.242 22.485 0 0 0\n",
-      "872 57 5 0.0457 15.4445972 7.9698515 21.7418191 0 0 0\n",
-      "873 57 5 0.0457 14.5609013 7.7508286 23.2709512 0 0 0\n",
-      "874 57 3 0.3531 16.35 6.548 23.097 0 0 0\n",
-      "875 57 5 -0.0361 16.8056465 5.8947929 22.3528175 0 0 0\n",
-      "876 57 3 -0.4121 17.346 7.582 23.531 0 0 0\n",
-      "877 57 5 0.1 16.8911946 8.2353437 24.2755757 0 0 0\n",
-      "878 57 5 0.1 18.2166544 7.0894096 23.9639161 0 0 0\n",
-      "879 57 5 0.1 17.6550162 8.173769 22.6693627 0 0 0\n",
-      "880 57 3 -0.4121 15.949 5.67 24.293 0 0 0\n",
-      "881 57 5 0.1 15.2449568 4.9058744 23.9635541 0 0 0\n",
-      "882 57 5 0.1 16.8365772 5.1913612 24.7067788 0 0 0\n",
-      "883 57 5 0.1 15.4806661 6.2891887 25.0580933 0 0 0\n",
-      "884 57 6 0.597300000549 12.797 6.974 21.568 0 0 0\n",
-      "885 57 7 -0.567900001646 11.82 6.694 22.29 0 0 0\n",
-      "886 58 1 -0.3479 12.724 7.87 20.592 0 0 0\n",
-      "887 58 2 0.2747 13.5316968 8.1067117 20.0337055 0 0 0\n",
-      "888 58 3 -0.24 11.478 8.585 20.343 0 0 0\n",
-      "889 58 8 0.1426 11.1104897 9.0251437 21.2699891 0 0 0\n",
-      "890 58 3 -0.0094 11.706 9.71 19.322 0 0 0\n",
-      "891 58 5 0.0362 12.2544359 9.2685108 18.4898915 0 0 0\n",
-      "892 58 5 0.0362 10.7199027 10.0246589 18.9803835 0 0 0\n",
-      "893 58 3 0.0187 12.471 10.92 19.85 0 0 0\n",
-      "894 58 5 0.0103 11.7672125 11.5668176 20.3738426 0 0 0\n",
-      "895 58 5 0.0103 13.2284842 10.5663264 20.5494531 0 0 0\n",
-      "896 58 3 -0.0479 13.153 11.716 18.71 0 0 0\n",
-      "897 58 5 0.0621 13.7493836 12.507389 19.1640144 0 0 0\n",
-      "898 58 5 0.0621 13.8080476 11.0327564 18.1694537 0 0 0\n",
-      "899 58 3 -0.0143 12.172 12.315 17.764 0 0 0\n",
-      "900 58 4 0.1135 11.7164397 11.5410584 17.1462786 0 0 0\n",
-      "901 58 4 0.1135 11.3936948 12.8490017 18.3091443 0 0 0\n",
-      "902 58 1 -0.3854 12.908 13.263 16.902 0 0 0\n",
-      "903 58 2 0.34 13.6289635 12.7683039 16.3964438 0 0 0\n",
-      "904 58 2 0.34 12.2682253 13.6881595 16.2462351 0 0 0\n",
-      "905 58 2 0.34 13.3298531 13.980475 17.4741615 0 0 0\n",
-      "906 58 6 0.734099998354 10.341 7.686 19.851 0 0 0\n",
-      "907 58 7 -0.589399998902 9.174 7.954 20.148 0 0 0\n",
-      "908 59 1 -0.3479 10.658 6.625 19.11 0 0 0\n",
-      "909 59 2 0.2747 11.6158292 6.4369892 18.8505497 0 0 0\n",
-      "910 59 3 -0.24 9.611 5.752 18.578 0 0 0\n",
-      "911 59 8 0.1426 8.9344233 6.3308116 17.949255 0 0 0\n",
-      "912 59 3 -0.0094 10.219 4.629 17.737 0 0 0\n",
-      "913 59 5 0.0362 11.019274 4.1708386 18.3181617 0 0 0\n",
-      "914 59 5 0.0362 9.4389572 3.891231 17.5490369 0 0 0\n",
-      "915 59 3 0.0187 10.77 5.121 16.426 0 0 0\n",
-      "916 59 5 0.0103 9.9458527 5.4977405 15.8202371 0 0 0\n",
-      "917 59 5 0.0103 11.4736255 5.9294929 16.6243745 0 0 0\n",
-      "918 59 3 -0.0479 11.478 4.007 15.679 0 0 0\n",
-      "919 59 5 0.0621 12.1669821 3.5079502 16.3604338 0 0 0\n",
-      "920 59 5 0.0621 10.735191 3.2917218 15.3258552 0 0 0\n",
-      "921 59 3 -0.0143 12.248 4.559 14.498 0 0 0\n",
-      "922 59 4 0.1135 11.5254576 4.8742304 13.7452299 0 0 0\n",
-      "923 59 4 0.1135 12.8139839 5.4244847 14.8425252 0 0 0\n",
-      "924 59 1 -0.3854 13.186 3.555 13.9 0 0 0\n",
-      "925 59 2 0.34 12.6616964 2.7531281 13.5803017 0 0 0\n",
-      "926 59 2 0.34 13.6726194 3.9721112 13.1194106 0 0 0\n",
-      "927 59 2 0.34 13.855872 3.2630893 14.5972508 0 0 0\n",
-      "928 59 6 0.734099998354 8.721 5.169 19.651 0 0 0\n",
-      "929 59 7 -0.589399998902 7.501 5.293 19.556 0 0 0\n",
-      "930 60 1 -0.5163 9.3 4.561 20.678 0 0 0\n",
-      "931 60 2 0.2936 10.2951698 4.4019544 20.7446403 0 0 0\n",
-      "932 60 3 0.0397 8.442 3.989 21.699 0 0 0\n",
-      "933 60 8 0.1105 7.6273421 3.450161 21.2151775 0 0 0\n",
-      "934 60 3 0.056 9.195 3.02 22.611 0 0 0\n",
-      "935 60 5 -0.0173 10.1967719 3.4118538 22.7870765 0 0 0\n",
-      "936 60 5 -0.0173 8.6624371 2.9462167 23.5591734 0 0 0\n",
-      "937 60 3 0.0136 9.296 1.621 21.968 0 0 0\n",
-      "938 60 5 -0.0425 8.3515915 1.4076596 21.4673212 0 0 0\n",
-      "939 60 5 -0.0425 10.0952614 1.6717928 21.2286081 0 0 0\n",
-      "940 60 6 0.805399998902 9.6 0.517 22.967 0 0 0\n",
-      "941 60 7 -0.818799997805 8.906 0.407 24.014 0 0 0\n",
-      "942 60 7 -0.818799997805 10.54 -0.265 22.69 0 0 0\n",
-      "943 60 6 0.5366 7.721 5.037 22.529 0 0 0\n",
-      "944 60 7 -0.581900001646 6.649 4.759 23.053 0 0 0\n",
-      "945 61 1 -0.3479 8.303 6.232 22.625 0 0 0\n",
-      "946 61 2 0.2747 9.214445 6.375452 22.2141607 0 0 0\n",
-      "947 61 3 -0.24 7.706 7.325 23.379 0 0 0\n",
-      "948 61 8 0.1426 7.1826596 6.9419235 24.2550516 0 0 0\n",
-      "949 61 3 -0.0094 8.81 8.276 23.846 0 0 0\n",
-      "950 61 5 0.0362 9.3263041 8.65299 22.9631592 0 0 0\n",
-      "951 61 5 0.0362 8.339624 9.1059586 24.3732715 0 0 0\n",
-      "952 61 3 0.0187 9.818 7.589 24.772 0 0 0\n",
-      "953 61 5 0.0103 9.3401134 7.4119281 25.73552 0 0 0\n",
-      "954 61 5 0.0103 10.103827 6.635408 24.3280774 0 0 0\n",
-      "955 61 3 -0.0479 11.061 8.449 24.972 0 0 0\n",
-      "956 61 5 0.0621 11.490651 8.6540489 23.9914624 0 0 0\n",
-      "957 61 5 0.0621 10.7520088 9.3857492 25.4358155 0 0 0\n",
-      "958 61 3 -0.0143 12.111 7.762 25.857 0 0 0\n",
-      "959 61 4 0.1135 12.2694489 6.7553924 25.470043 0 0 0\n",
-      "960 61 4 0.1135 13.0380595 8.3301736 25.780589 0 0 0\n",
-      "961 61 1 -0.3854 11.689 7.684 27.297 0 0 0\n",
-      "962 61 2 0.34 10.8302109 7.1571889 27.3680709 0 0 0\n",
-      "963 61 2 0.34 12.4106077 7.225724 27.834927 0 0 0\n",
-      "964 61 2 0.34 11.5425393 8.6166603 27.6558775 0 0 0\n",
-      "965 61 6 0.734099998354 6.627 8.09 22.597 0 0 0\n",
-      "966 61 7 -0.589399998902 6.043 9.039 23.123 0 0 0\n",
-      "967 62 1 -0.4157 6.369 7.659 21.364 0 0 0\n",
-      "968 62 2 0.2719 6.8846273 6.8771662 20.9858945 0 0 0\n",
-      "969 62 3 -0.0252 5.354 8.285 20.529 0 0 0\n",
-      "970 62 8 0.0698 5.118334 7.5744622 19.7367269 0 0 0\n",
-      "971 62 8 0.0698 4.4763391 8.4304049 21.1588159 0 0 0\n",
-      "972 62 6 0.597300000549 5.737 9.609 19.905 0 0 0\n",
-      "973 62 7 -0.567900001646 4.858 10.32 19.387 0 0 0\n",
-      "974 63 1 -0.4157 7.032 9.941 19.922 0 0 0\n",
-      "975 63 2 0.2719 7.6946195 9.3076844 20.3462004 0 0 0\n",
-      "976 63 3 -0.0518 7.523 11.22 19.416 0 0 0\n",
-      "977 63 8 0.0922 6.6874661 11.8849265 19.1972422 0 0 0\n",
-      "978 63 3 -0.1102 8.41 11.881 20.469 0 0 0\n",
-      "979 63 5 0.0457 9.1531485 11.1276454 20.7303166 0 0 0\n",
-      "980 63 5 0.0457 8.9069826 12.7394709 20.0171859 0 0 0\n",
-      "981 63 3 0.3531 7.665 12.33 21.741 0 0 0\n",
-      "982 63 5 -0.0361 6.991729 11.5289991 22.0462941 0 0 0\n",
-      "983 63 3 -0.4121 8.628 12.641 22.874 0 0 0\n",
-      "984 63 5 0.1 9.301339 13.4422822 22.5695986 0 0 0\n",
-      "985 63 5 0.1 8.0657894 12.9541094 23.7537627 0 0 0\n",
-      "986 63 5 0.1 9.2088201 11.7500716 23.1127362 0 0 0\n",
-      "987 63 3 -0.4121 6.8 13.573 21.419 0 0 0\n",
-      "988 63 5 0.1 6.076481 13.3217847 20.6434289 0 0 0\n",
-      "989 63 5 0.1 6.272328 13.8918438 22.3178894 0 0 0\n",
-      "990 63 5 0.1 7.4413316 14.3817357 21.0686583 0 0 0\n",
-      "991 63 6 0.597300000549 8.283 11.164 18.105 0 0 0\n",
-      "992 63 7 -0.567900001646 8.809 12.193 17.675 0 0 0\n",
-      "993 64 1 -0.3821 8.343 9.999 17.469 0 0 0\n",
-      "994 64 2 0.2681 7.9306615 9.1685944 17.8696281 0 0 0\n",
-      "995 64 3 -0.1825 9.052 9.876 16.195 0 0 0\n",
-      "996 64 8 0.1098 9.9926557 10.4254192 16.2324769 0 0 0\n",
-      "997 64 3 -0.0959 9.357 8.403 15.917 0 0 0\n",
-      "998 64 5 0.0443 10.0217729 7.9921963 16.6768794 0 0 0\n",
-      "999 64 5 0.0443 8.4228153 7.8414368 15.9102367 0 0 0\n",
-      "1000 64 6 0.0552 10.022 8.154 14.579 0 0 0\n",
-      "1001 64 6 -0.13 11.333 8.565 14.339 0 0 0\n",
-      "1002 64 11 0.1408 11.8757148 9.0937673 15.1225596 0 0 0\n",
-      "1003 64 6 -0.1847 11.956 8.305 13.104 0 0 0\n",
-      "1004 64 11 0.1461 12.9811893 8.6302063 12.9270014 0 0 0\n",
-      "1005 64 6 -0.0944 11.254 7.626 12.101 0 0 0\n",
-      "1006 64 11 0.128 11.7270353 7.4178213 11.141313 0 0 0\n",
-      "1007 64 6 -0.1847 9.944 7.216 12.335 0 0 0\n",
-      "1008 64 11 0.1461 9.3911543 6.6873073 11.5585042 0 0 0\n",
-      "1009 64 6 -0.13 9.337 7.483 13.568 0 0 0\n",
-      "1010 64 11 0.1408 8.3106539 7.1645614 13.7505116 0 0 0\n",
-      "1011 64 6 0.766 8.242 10.473 15.05 0 0 0\n",
-      "1012 64 7 -0.802600001098 7.004 10.292 15.052 0 0 0\n",
-      "1013 64 7 -0.802600001098 8.877 11.103 14.169 0 0 0\n",
-      "\n",
-      "Velocities\n",
-      "\n",
-      "1 0.0 0.0 0.0\n",
-      "2 0.0 0.0 0.0\n",
-      "3 0.0 0.0 0.0\n",
-      "4 0.0 0.0 0.0\n",
-      "5 0.0 0.0 0.0\n",
-      "6 0.0 0.0 0.0\n",
-      "7 0.0 0.0 0.0\n",
-      "8 0.0 0.0 0.0\n",
-      "9 0.0 0.0 0.0\n",
-      "10 0.0 0.0 0.0\n",
-      "11 0.0 0.0 0.0\n",
-      "12 0.0 0.0 0.0\n",
-      "13 0.0 0.0 0.0\n",
-      "14 0.0 0.0 0.0\n",
-      "15 0.0 0.0 0.0\n",
-      "16 0.0 0.0 0.0\n",
-      "17 0.0 0.0 0.0\n",
-      "18 0.0 0.0 0.0\n",
-      "19 0.0 0.0 0.0\n",
-      "20 0.0 0.0 0.0\n",
-      "21 0.0 0.0 0.0\n",
-      "22 0.0 0.0 0.0\n",
-      "23 0.0 0.0 0.0\n",
-      "24 0.0 0.0 0.0\n",
-      "25 0.0 0.0 0.0\n",
-      "26 0.0 0.0 0.0\n",
-      "27 0.0 0.0 0.0\n",
-      "28 0.0 0.0 0.0\n",
-      "29 0.0 0.0 0.0\n",
-      "30 0.0 0.0 0.0\n",
-      "31 0.0 0.0 0.0\n",
-      "32 0.0 0.0 0.0\n",
-      "33 0.0 0.0 0.0\n",
-      "34 0.0 0.0 0.0\n",
-      "35 0.0 0.0 0.0\n",
-      "36 0.0 0.0 0.0\n",
-      "37 0.0 0.0 0.0\n",
-      "38 0.0 0.0 0.0\n",
-      "39 0.0 0.0 0.0\n",
-      "40 0.0 0.0 0.0\n",
-      "41 0.0 0.0 0.0\n",
-      "42 0.0 0.0 0.0\n",
-      "43 0.0 0.0 0.0\n",
-      "44 0.0 0.0 0.0\n",
-      "45 0.0 0.0 0.0\n",
-      "46 0.0 0.0 0.0\n",
-      "47 0.0 0.0 0.0\n",
-      "48 0.0 0.0 0.0\n",
-      "49 0.0 0.0 0.0\n",
-      "50 0.0 0.0 0.0\n",
-      "51 0.0 0.0 0.0\n",
-      "52 0.0 0.0 0.0\n",
-      "53 0.0 0.0 0.0\n",
-      "54 0.0 0.0 0.0\n",
-      "55 0.0 0.0 0.0\n",
-      "56 0.0 0.0 0.0\n",
-      "57 0.0 0.0 0.0\n",
-      "58 0.0 0.0 0.0\n",
-      "59 0.0 0.0 0.0\n",
-      "60 0.0 0.0 0.0\n",
-      "61 0.0 0.0 0.0\n",
-      "62 0.0 0.0 0.0\n",
-      "63 0.0 0.0 0.0\n",
-      "64 0.0 0.0 0.0\n",
-      "65 0.0 0.0 0.0\n",
-      "66 0.0 0.0 0.0\n",
-      "67 0.0 0.0 0.0\n",
-      "68 0.0 0.0 0.0\n",
-      "69 0.0 0.0 0.0\n",
-      "70 0.0 0.0 0.0\n",
-      "71 0.0 0.0 0.0\n",
-      "72 0.0 0.0 0.0\n",
-      "73 0.0 0.0 0.0\n",
-      "74 0.0 0.0 0.0\n",
-      "75 0.0 0.0 0.0\n",
-      "76 0.0 0.0 0.0\n",
-      "77 0.0 0.0 0.0\n",
-      "78 0.0 0.0 0.0\n",
-      "79 0.0 0.0 0.0\n",
-      "80 0.0 0.0 0.0\n",
-      "81 0.0 0.0 0.0\n",
-      "82 0.0 0.0 0.0\n",
-      "83 0.0 0.0 0.0\n",
-      "84 0.0 0.0 0.0\n",
-      "85 0.0 0.0 0.0\n",
-      "86 0.0 0.0 0.0\n",
-      "87 0.0 0.0 0.0\n",
-      "88 0.0 0.0 0.0\n",
-      "89 0.0 0.0 0.0\n",
-      "90 0.0 0.0 0.0\n",
-      "91 0.0 0.0 0.0\n",
-      "92 0.0 0.0 0.0\n",
-      "93 0.0 0.0 0.0\n",
-      "94 0.0 0.0 0.0\n",
-      "95 0.0 0.0 0.0\n",
-      "96 0.0 0.0 0.0\n",
-      "97 0.0 0.0 0.0\n",
-      "98 0.0 0.0 0.0\n",
-      "99 0.0 0.0 0.0\n",
-      "100 0.0 0.0 0.0\n",
-      "101 0.0 0.0 0.0\n",
-      "102 0.0 0.0 0.0\n",
-      "103 0.0 0.0 0.0\n",
-      "104 0.0 0.0 0.0\n",
-      "105 0.0 0.0 0.0\n",
-      "106 0.0 0.0 0.0\n",
-      "107 0.0 0.0 0.0\n",
-      "108 0.0 0.0 0.0\n",
-      "109 0.0 0.0 0.0\n",
-      "110 0.0 0.0 0.0\n",
-      "111 0.0 0.0 0.0\n",
-      "112 0.0 0.0 0.0\n",
-      "113 0.0 0.0 0.0\n",
-      "114 0.0 0.0 0.0\n",
-      "115 0.0 0.0 0.0\n",
-      "116 0.0 0.0 0.0\n",
-      "117 0.0 0.0 0.0\n",
-      "118 0.0 0.0 0.0\n",
-      "119 0.0 0.0 0.0\n",
-      "120 0.0 0.0 0.0\n",
-      "121 0.0 0.0 0.0\n",
-      "122 0.0 0.0 0.0\n",
-      "123 0.0 0.0 0.0\n",
-      "124 0.0 0.0 0.0\n",
-      "125 0.0 0.0 0.0\n",
-      "126 0.0 0.0 0.0\n",
-      "127 0.0 0.0 0.0\n",
-      "128 0.0 0.0 0.0\n",
-      "129 0.0 0.0 0.0\n",
-      "130 0.0 0.0 0.0\n",
-      "131 0.0 0.0 0.0\n",
-      "132 0.0 0.0 0.0\n",
-      "133 0.0 0.0 0.0\n",
-      "134 0.0 0.0 0.0\n",
-      "135 0.0 0.0 0.0\n",
-      "136 0.0 0.0 0.0\n",
-      "137 0.0 0.0 0.0\n",
-      "138 0.0 0.0 0.0\n",
-      "139 0.0 0.0 0.0\n",
-      "140 0.0 0.0 0.0\n",
-      "141 0.0 0.0 0.0\n",
-      "142 0.0 0.0 0.0\n",
-      "143 0.0 0.0 0.0\n",
-      "144 0.0 0.0 0.0\n",
-      "145 0.0 0.0 0.0\n",
-      "146 0.0 0.0 0.0\n",
-      "147 0.0 0.0 0.0\n",
-      "148 0.0 0.0 0.0\n",
-      "149 0.0 0.0 0.0\n",
-      "150 0.0 0.0 0.0\n",
-      "151 0.0 0.0 0.0\n",
-      "152 0.0 0.0 0.0\n",
-      "153 0.0 0.0 0.0\n",
-      "154 0.0 0.0 0.0\n",
-      "155 0.0 0.0 0.0\n",
-      "156 0.0 0.0 0.0\n",
-      "157 0.0 0.0 0.0\n",
-      "158 0.0 0.0 0.0\n",
-      "159 0.0 0.0 0.0\n",
-      "160 0.0 0.0 0.0\n",
-      "161 0.0 0.0 0.0\n",
-      "162 0.0 0.0 0.0\n",
-      "163 0.0 0.0 0.0\n",
-      "164 0.0 0.0 0.0\n",
-      "165 0.0 0.0 0.0\n",
-      "166 0.0 0.0 0.0\n",
-      "167 0.0 0.0 0.0\n",
-      "168 0.0 0.0 0.0\n",
-      "169 0.0 0.0 0.0\n",
-      "170 0.0 0.0 0.0\n",
-      "171 0.0 0.0 0.0\n",
-      "172 0.0 0.0 0.0\n",
-      "173 0.0 0.0 0.0\n",
-      "174 0.0 0.0 0.0\n",
-      "175 0.0 0.0 0.0\n",
-      "176 0.0 0.0 0.0\n",
-      "177 0.0 0.0 0.0\n",
-      "178 0.0 0.0 0.0\n",
-      "179 0.0 0.0 0.0\n",
-      "180 0.0 0.0 0.0\n",
-      "181 0.0 0.0 0.0\n",
-      "182 0.0 0.0 0.0\n",
-      "183 0.0 0.0 0.0\n",
-      "184 0.0 0.0 0.0\n",
-      "185 0.0 0.0 0.0\n",
-      "186 0.0 0.0 0.0\n",
-      "187 0.0 0.0 0.0\n",
-      "188 0.0 0.0 0.0\n",
-      "189 0.0 0.0 0.0\n",
-      "190 0.0 0.0 0.0\n",
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-      "645 0.0 0.0 0.0\n",
-      "646 0.0 0.0 0.0\n",
-      "647 0.0 0.0 0.0\n",
-      "648 0.0 0.0 0.0\n",
-      "649 0.0 0.0 0.0\n",
-      "650 0.0 0.0 0.0\n",
-      "651 0.0 0.0 0.0\n",
-      "652 0.0 0.0 0.0\n",
-      "653 0.0 0.0 0.0\n",
-      "654 0.0 0.0 0.0\n",
-      "655 0.0 0.0 0.0\n",
-      "656 0.0 0.0 0.0\n",
-      "657 0.0 0.0 0.0\n",
-      "658 0.0 0.0 0.0\n",
-      "659 0.0 0.0 0.0\n",
-      "660 0.0 0.0 0.0\n",
-      "661 0.0 0.0 0.0\n",
-      "662 0.0 0.0 0.0\n",
-      "663 0.0 0.0 0.0\n",
-      "664 0.0 0.0 0.0\n",
-      "665 0.0 0.0 0.0\n",
-      "666 0.0 0.0 0.0\n",
-      "667 0.0 0.0 0.0\n",
-      "668 0.0 0.0 0.0\n",
-      "669 0.0 0.0 0.0\n",
-      "670 0.0 0.0 0.0\n",
-      "671 0.0 0.0 0.0\n",
-      "672 0.0 0.0 0.0\n",
-      "673 0.0 0.0 0.0\n",
-      "674 0.0 0.0 0.0\n",
-      "675 0.0 0.0 0.0\n",
-      "676 0.0 0.0 0.0\n",
-      "677 0.0 0.0 0.0\n",
-      "678 0.0 0.0 0.0\n",
-      "679 0.0 0.0 0.0\n",
-      "680 0.0 0.0 0.0\n",
-      "681 0.0 0.0 0.0\n",
-      "682 0.0 0.0 0.0\n",
-      "683 0.0 0.0 0.0\n",
-      "684 0.0 0.0 0.0\n",
-      "685 0.0 0.0 0.0\n",
-      "686 0.0 0.0 0.0\n",
-      "687 0.0 0.0 0.0\n",
-      "688 0.0 0.0 0.0\n",
-      "689 0.0 0.0 0.0\n",
-      "690 0.0 0.0 0.0\n",
-      "691 0.0 0.0 0.0\n",
-      "692 0.0 0.0 0.0\n",
-      "693 0.0 0.0 0.0\n",
-      "694 0.0 0.0 0.0\n",
-      "695 0.0 0.0 0.0\n",
-      "696 0.0 0.0 0.0\n",
-      "697 0.0 0.0 0.0\n",
-      "698 0.0 0.0 0.0\n",
-      "699 0.0 0.0 0.0\n",
-      "700 0.0 0.0 0.0\n",
-      "701 0.0 0.0 0.0\n",
-      "702 0.0 0.0 0.0\n",
-      "703 0.0 0.0 0.0\n",
-      "704 0.0 0.0 0.0\n",
-      "705 0.0 0.0 0.0\n",
-      "706 0.0 0.0 0.0\n",
-      "707 0.0 0.0 0.0\n",
-      "708 0.0 0.0 0.0\n",
-      "709 0.0 0.0 0.0\n",
-      "710 0.0 0.0 0.0\n",
-      "711 0.0 0.0 0.0\n",
-      "712 0.0 0.0 0.0\n",
-      "713 0.0 0.0 0.0\n",
-      "714 0.0 0.0 0.0\n",
-      "715 0.0 0.0 0.0\n",
-      "716 0.0 0.0 0.0\n",
-      "717 0.0 0.0 0.0\n",
-      "718 0.0 0.0 0.0\n",
-      "719 0.0 0.0 0.0\n",
-      "720 0.0 0.0 0.0\n",
-      "721 0.0 0.0 0.0\n",
-      "722 0.0 0.0 0.0\n",
-      "723 0.0 0.0 0.0\n",
-      "724 0.0 0.0 0.0\n",
-      "725 0.0 0.0 0.0\n",
-      "726 0.0 0.0 0.0\n",
-      "727 0.0 0.0 0.0\n",
-      "728 0.0 0.0 0.0\n",
-      "729 0.0 0.0 0.0\n",
-      "730 0.0 0.0 0.0\n",
-      "731 0.0 0.0 0.0\n",
-      "732 0.0 0.0 0.0\n",
-      "733 0.0 0.0 0.0\n",
-      "734 0.0 0.0 0.0\n",
-      "735 0.0 0.0 0.0\n",
-      "736 0.0 0.0 0.0\n",
-      "737 0.0 0.0 0.0\n",
-      "738 0.0 0.0 0.0\n",
-      "739 0.0 0.0 0.0\n",
-      "740 0.0 0.0 0.0\n",
-      "741 0.0 0.0 0.0\n",
-      "742 0.0 0.0 0.0\n",
-      "743 0.0 0.0 0.0\n",
-      "744 0.0 0.0 0.0\n",
-      "745 0.0 0.0 0.0\n",
-      "746 0.0 0.0 0.0\n",
-      "747 0.0 0.0 0.0\n",
-      "748 0.0 0.0 0.0\n",
-      "749 0.0 0.0 0.0\n",
-      "750 0.0 0.0 0.0\n",
-      "751 0.0 0.0 0.0\n",
-      "752 0.0 0.0 0.0\n",
-      "753 0.0 0.0 0.0\n",
-      "754 0.0 0.0 0.0\n",
-      "755 0.0 0.0 0.0\n",
-      "756 0.0 0.0 0.0\n",
-      "757 0.0 0.0 0.0\n",
-      "758 0.0 0.0 0.0\n",
-      "759 0.0 0.0 0.0\n",
-      "760 0.0 0.0 0.0\n",
-      "761 0.0 0.0 0.0\n",
-      "762 0.0 0.0 0.0\n",
-      "763 0.0 0.0 0.0\n",
-      "764 0.0 0.0 0.0\n",
-      "765 0.0 0.0 0.0\n",
-      "766 0.0 0.0 0.0\n",
-      "767 0.0 0.0 0.0\n",
-      "768 0.0 0.0 0.0\n",
-      "769 0.0 0.0 0.0\n",
-      "770 0.0 0.0 0.0\n",
-      "771 0.0 0.0 0.0\n",
-      "772 0.0 0.0 0.0\n",
-      "773 0.0 0.0 0.0\n",
-      "774 0.0 0.0 0.0\n",
-      "775 0.0 0.0 0.0\n",
-      "776 0.0 0.0 0.0\n",
-      "777 0.0 0.0 0.0\n",
-      "778 0.0 0.0 0.0\n",
-      "779 0.0 0.0 0.0\n",
-      "780 0.0 0.0 0.0\n",
-      "781 0.0 0.0 0.0\n",
-      "782 0.0 0.0 0.0\n",
-      "783 0.0 0.0 0.0\n",
-      "784 0.0 0.0 0.0\n",
-      "785 0.0 0.0 0.0\n",
-      "786 0.0 0.0 0.0\n",
-      "787 0.0 0.0 0.0\n",
-      "788 0.0 0.0 0.0\n",
-      "789 0.0 0.0 0.0\n",
-      "790 0.0 0.0 0.0\n",
-      "791 0.0 0.0 0.0\n",
-      "792 0.0 0.0 0.0\n",
-      "793 0.0 0.0 0.0\n",
-      "794 0.0 0.0 0.0\n",
-      "795 0.0 0.0 0.0\n",
-      "796 0.0 0.0 0.0\n",
-      "797 0.0 0.0 0.0\n",
-      "798 0.0 0.0 0.0\n",
-      "799 0.0 0.0 0.0\n",
-      "800 0.0 0.0 0.0\n",
-      "801 0.0 0.0 0.0\n",
-      "802 0.0 0.0 0.0\n",
-      "803 0.0 0.0 0.0\n",
-      "804 0.0 0.0 0.0\n",
-      "805 0.0 0.0 0.0\n",
-      "806 0.0 0.0 0.0\n",
-      "807 0.0 0.0 0.0\n",
-      "808 0.0 0.0 0.0\n",
-      "809 0.0 0.0 0.0\n",
-      "810 0.0 0.0 0.0\n",
-      "811 0.0 0.0 0.0\n",
-      "812 0.0 0.0 0.0\n",
-      "813 0.0 0.0 0.0\n",
-      "814 0.0 0.0 0.0\n",
-      "815 0.0 0.0 0.0\n",
-      "816 0.0 0.0 0.0\n",
-      "817 0.0 0.0 0.0\n",
-      "818 0.0 0.0 0.0\n",
-      "819 0.0 0.0 0.0\n",
-      "820 0.0 0.0 0.0\n",
-      "821 0.0 0.0 0.0\n",
-      "822 0.0 0.0 0.0\n",
-      "823 0.0 0.0 0.0\n",
-      "824 0.0 0.0 0.0\n",
-      "825 0.0 0.0 0.0\n",
-      "826 0.0 0.0 0.0\n",
-      "827 0.0 0.0 0.0\n",
-      "828 0.0 0.0 0.0\n",
-      "829 0.0 0.0 0.0\n",
-      "830 0.0 0.0 0.0\n",
-      "831 0.0 0.0 0.0\n",
-      "832 0.0 0.0 0.0\n",
-      "833 0.0 0.0 0.0\n",
-      "834 0.0 0.0 0.0\n",
-      "835 0.0 0.0 0.0\n",
-      "836 0.0 0.0 0.0\n",
-      "837 0.0 0.0 0.0\n",
-      "838 0.0 0.0 0.0\n",
-      "839 0.0 0.0 0.0\n",
-      "840 0.0 0.0 0.0\n",
-      "841 0.0 0.0 0.0\n",
-      "842 0.0 0.0 0.0\n",
-      "843 0.0 0.0 0.0\n",
-      "844 0.0 0.0 0.0\n",
-      "845 0.0 0.0 0.0\n",
-      "846 0.0 0.0 0.0\n",
-      "847 0.0 0.0 0.0\n",
-      "848 0.0 0.0 0.0\n",
-      "849 0.0 0.0 0.0\n",
-      "850 0.0 0.0 0.0\n",
-      "851 0.0 0.0 0.0\n",
-      "852 0.0 0.0 0.0\n",
-      "853 0.0 0.0 0.0\n",
-      "854 0.0 0.0 0.0\n",
-      "855 0.0 0.0 0.0\n",
-      "856 0.0 0.0 0.0\n",
-      "857 0.0 0.0 0.0\n",
-      "858 0.0 0.0 0.0\n",
-      "859 0.0 0.0 0.0\n",
-      "860 0.0 0.0 0.0\n",
-      "861 0.0 0.0 0.0\n",
-      "862 0.0 0.0 0.0\n",
-      "863 0.0 0.0 0.0\n",
-      "864 0.0 0.0 0.0\n",
-      "865 0.0 0.0 0.0\n",
-      "866 0.0 0.0 0.0\n",
-      "867 0.0 0.0 0.0\n",
-      "868 0.0 0.0 0.0\n",
-      "869 0.0 0.0 0.0\n",
-      "870 0.0 0.0 0.0\n",
-      "871 0.0 0.0 0.0\n",
-      "872 0.0 0.0 0.0\n",
-      "873 0.0 0.0 0.0\n",
-      "874 0.0 0.0 0.0\n",
-      "875 0.0 0.0 0.0\n",
-      "876 0.0 0.0 0.0\n",
-      "877 0.0 0.0 0.0\n",
-      "878 0.0 0.0 0.0\n",
-      "879 0.0 0.0 0.0\n",
-      "880 0.0 0.0 0.0\n",
-      "881 0.0 0.0 0.0\n",
-      "882 0.0 0.0 0.0\n",
-      "883 0.0 0.0 0.0\n",
-      "884 0.0 0.0 0.0\n",
-      "885 0.0 0.0 0.0\n",
-      "886 0.0 0.0 0.0\n",
-      "887 0.0 0.0 0.0\n",
-      "888 0.0 0.0 0.0\n",
-      "889 0.0 0.0 0.0\n",
-      "890 0.0 0.0 0.0\n",
-      "891 0.0 0.0 0.0\n",
-      "892 0.0 0.0 0.0\n",
-      "893 0.0 0.0 0.0\n",
-      "894 0.0 0.0 0.0\n",
-      "895 0.0 0.0 0.0\n",
-      "896 0.0 0.0 0.0\n",
-      "897 0.0 0.0 0.0\n",
-      "898 0.0 0.0 0.0\n",
-      "899 0.0 0.0 0.0\n",
-      "900 0.0 0.0 0.0\n",
-      "901 0.0 0.0 0.0\n",
-      "902 0.0 0.0 0.0\n",
-      "903 0.0 0.0 0.0\n",
-      "904 0.0 0.0 0.0\n",
-      "905 0.0 0.0 0.0\n",
-      "906 0.0 0.0 0.0\n",
-      "907 0.0 0.0 0.0\n",
-      "908 0.0 0.0 0.0\n",
-      "909 0.0 0.0 0.0\n",
-      "910 0.0 0.0 0.0\n",
-      "911 0.0 0.0 0.0\n",
-      "912 0.0 0.0 0.0\n",
-      "913 0.0 0.0 0.0\n",
-      "914 0.0 0.0 0.0\n",
-      "915 0.0 0.0 0.0\n",
-      "916 0.0 0.0 0.0\n",
-      "917 0.0 0.0 0.0\n",
-      "918 0.0 0.0 0.0\n",
-      "919 0.0 0.0 0.0\n",
-      "920 0.0 0.0 0.0\n",
-      "921 0.0 0.0 0.0\n",
-      "922 0.0 0.0 0.0\n",
-      "923 0.0 0.0 0.0\n",
-      "924 0.0 0.0 0.0\n",
-      "925 0.0 0.0 0.0\n",
-      "926 0.0 0.0 0.0\n",
-      "927 0.0 0.0 0.0\n",
-      "928 0.0 0.0 0.0\n",
-      "929 0.0 0.0 0.0\n",
-      "930 0.0 0.0 0.0\n",
-      "931 0.0 0.0 0.0\n",
-      "932 0.0 0.0 0.0\n",
-      "933 0.0 0.0 0.0\n",
-      "934 0.0 0.0 0.0\n",
-      "935 0.0 0.0 0.0\n",
-      "936 0.0 0.0 0.0\n",
-      "937 0.0 0.0 0.0\n",
-      "938 0.0 0.0 0.0\n",
-      "939 0.0 0.0 0.0\n",
-      "940 0.0 0.0 0.0\n",
-      "941 0.0 0.0 0.0\n",
-      "942 0.0 0.0 0.0\n",
-      "943 0.0 0.0 0.0\n",
-      "944 0.0 0.0 0.0\n",
-      "945 0.0 0.0 0.0\n",
-      "946 0.0 0.0 0.0\n",
-      "947 0.0 0.0 0.0\n",
-      "948 0.0 0.0 0.0\n",
-      "949 0.0 0.0 0.0\n",
-      "950 0.0 0.0 0.0\n",
-      "951 0.0 0.0 0.0\n",
-      "952 0.0 0.0 0.0\n",
-      "953 0.0 0.0 0.0\n",
-      "954 0.0 0.0 0.0\n",
-      "955 0.0 0.0 0.0\n",
-      "956 0.0 0.0 0.0\n",
-      "957 0.0 0.0 0.0\n",
-      "958 0.0 0.0 0.0\n",
-      "959 0.0 0.0 0.0\n",
-      "960 0.0 0.0 0.0\n",
-      "961 0.0 0.0 0.0\n",
-      "962 0.0 0.0 0.0\n",
-      "963 0.0 0.0 0.0\n",
-      "964 0.0 0.0 0.0\n",
-      "965 0.0 0.0 0.0\n",
-      "966 0.0 0.0 0.0\n",
-      "967 0.0 0.0 0.0\n",
-      "968 0.0 0.0 0.0\n",
-      "969 0.0 0.0 0.0\n",
-      "970 0.0 0.0 0.0\n",
-      "971 0.0 0.0 0.0\n",
-      "972 0.0 0.0 0.0\n",
-      "973 0.0 0.0 0.0\n",
-      "974 0.0 0.0 0.0\n",
-      "975 0.0 0.0 0.0\n",
-      "976 0.0 0.0 0.0\n",
-      "977 0.0 0.0 0.0\n",
-      "978 0.0 0.0 0.0\n",
-      "979 0.0 0.0 0.0\n",
-      "980 0.0 0.0 0.0\n",
-      "981 0.0 0.0 0.0\n",
-      "982 0.0 0.0 0.0\n",
-      "983 0.0 0.0 0.0\n",
-      "984 0.0 0.0 0.0\n",
-      "985 0.0 0.0 0.0\n",
-      "986 0.0 0.0 0.0\n",
-      "987 0.0 0.0 0.0\n",
-      "988 0.0 0.0 0.0\n",
-      "989 0.0 0.0 0.0\n",
-      "990 0.0 0.0 0.0\n",
-      "991 0.0 0.0 0.0\n",
-      "992 0.0 0.0 0.0\n",
-      "993 0.0 0.0 0.0\n",
-      "994 0.0 0.0 0.0\n",
-      "995 0.0 0.0 0.0\n",
-      "996 0.0 0.0 0.0\n",
-      "997 0.0 0.0 0.0\n",
-      "998 0.0 0.0 0.0\n",
-      "999 0.0 0.0 0.0\n",
-      "1000 0.0 0.0 0.0\n",
-      "1001 0.0 0.0 0.0\n",
-      "1002 0.0 0.0 0.0\n",
-      "1003 0.0 0.0 0.0\n",
-      "1004 0.0 0.0 0.0\n",
-      "1005 0.0 0.0 0.0\n",
-      "1006 0.0 0.0 0.0\n",
-      "1007 0.0 0.0 0.0\n",
-      "1008 0.0 0.0 0.0\n",
-      "1009 0.0 0.0 0.0\n",
-      "1010 0.0 0.0 0.0\n",
-      "1011 0.0 0.0 0.0\n",
-      "1012 0.0 0.0 0.0\n",
-      "1013 0.0 0.0 0.0\n",
-      "\n",
-      "Bonds\n",
-      "\n",
-      "1 1 20 21\n",
-      "2 2 20 22\n",
-      "3 5 10 12\n",
-      "4 5 10 16\n",
-      "5 7 7 10\n",
-      "6 9 5 7\n",
-      "7 10 5 20\n",
-      "8 12 1 5\n",
-      "9 1 35 36\n",
-      "10 2 35 37\n",
-      "11 13 32 33\n",
-      "12 13 32 34\n",
-      "13 14 29 32\n",
-      "14 15 26 29\n",
-      "15 9 24 26\n",
-      "16 10 24 35\n",
-      "17 18 22 24\n",
-      "18 1 49 50\n",
-      "19 2 49 51\n",
-      "20 5 41 43\n",
-      "21 21 41 47\n",
-      "22 22 39 41\n",
-      "23 10 39 49\n",
-      "24 18 37 39\n",
-      "25 1 69 70\n",
-      "26 2 69 71\n",
-      "27 24 65 67\n",
-      "28 24 63 65\n",
-      "29 24 61 63\n",
-      "30 24 59 61\n",
-      "31 24 58 59\n",
-      "32 24 58 67\n",
-      "33 25 55 58\n",
-      "34 26 53 55\n",
-      "35 10 53 69\n",
-      "36 18 51 53\n",
-      "37 1 83 84\n",
-      "38 2 83 85\n",
-      "39 10 81 83\n",
-      "40 26 78 81\n",
-      "41 27 75 78\n",
-      "42 27 72 75\n",
-      "43 29 71 72\n",
-      "44 18 71 81\n",
-      "45 1 102 103\n",
-      "46 2 102 104\n",
-      "47 5 92 94\n",
-      "48 5 92 98\n",
-      "49 7 89 92\n",
-      "50 9 87 89\n",
-      "51 10 87 102\n",
-      "52 18 85 87\n",
-      "53 1 114 115\n",
-      "54 2 114 116\n",
-      "55 13 111 112\n",
-      "56 13 111 113\n",
-      "57 14 108 111\n",
-      "58 9 106 108\n",
-      "59 10 106 114\n",
-      "60 18 104 106\n",
-      "61 1 130 131\n",
-      "62 2 130 132\n",
-      "63 5 120 122\n",
-      "64 5 120 126\n",
-      "65 22 118 120\n",
-      "66 10 118 130\n",
-      "67 18 116 118\n",
-      "68 1 149 150\n",
-      "69 2 149 151\n",
-      "70 5 139 141\n",
-      "71 5 139 145\n",
-      "72 7 136 139\n",
-      "73 9 134 136\n",
-      "74 10 134 149\n",
-      "75 18 132 134\n",
-      "76 1 165 166\n",
-      "77 2 165 167\n",
-      "78 5 155 157\n",
-      "79 5 155 161\n",
-      "80 22 153 155\n",
-      "81 10 153 165\n",
-      "82 18 151 153\n",
-      "83 1 179 180\n",
-      "84 2 179 181\n",
-      "85 1 174 175\n",
-      "86 2 174 176\n",
-      "87 30 171 174\n",
-      "88 9 169 171\n",
-      "89 10 169 179\n",
-      "90 18 167 169\n",
-      "91 1 193 194\n",
-      "92 2 193 195\n",
-      "93 5 185 187\n",
-      "94 21 185 191\n",
-      "95 22 183 185\n",
-      "96 10 183 193\n",
-      "97 18 181 183\n",
-      "98 1 203 204\n",
-      "99 2 203 205\n",
-      "100 26 197 199\n",
-      "101 10 197 203\n",
-      "102 18 195 197\n",
-      "103 1 213 214\n",
-      "104 2 213 215\n",
-      "105 26 207 209\n",
-      "106 10 207 213\n",
-      "107 18 205 207\n",
-      "108 1 228 229\n",
-      "109 2 228 230\n",
-      "110 13 225 226\n",
-      "111 13 225 227\n",
-      "112 14 222 225\n",
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-      "761 6 498 499\n",
-      "762 6 498 500\n",
-      "763 16 496 497\n",
-      "764 17 494 495\n",
-      "765 23 522 523\n",
-      "766 23 520 521\n",
-      "767 23 518 519\n",
-      "768 23 516 517\n",
-      "769 23 514 515\n",
-      "770 3 510 511\n",
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-      "772 16 508 509\n",
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-      "774 11 542 543\n",
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-      "777 40 539 540\n",
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-      "787 3 552 553\n",
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-      "789 3 552 555\n",
-      "790 16 550 551\n",
-      "791 17 548 549\n",
-      "792 3 568 569\n",
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-      "795 3 564 565\n",
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-      "797 3 564 567\n",
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-      "799 16 560 561\n",
-      "800 17 558 559\n",
-      "801 23 590 591\n",
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-      "808 16 576 577\n",
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-      "813 28 612 613\n",
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-      "816 38 608 609\n",
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-      "818 6 605 606\n",
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-      "827 16 620 621\n",
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-      "829 31 651 652\n",
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-      "843 38 660 661\n",
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-      "845 16 658 659\n",
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-      "847 3 671 672\n",
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-      "852 23 693 694\n",
-      "853 23 691 692\n",
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-      "861 3 701 702\n",
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-      "866 17 716 717\n",
-      "867 17 716 718\n",
-      "868 6 711 712\n",
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-      "870 16 709 710\n",
-      "871 17 707 708\n",
-      "872 3 734 735\n",
-      "873 3 734 736\n",
-      "874 3 734 737\n",
-      "875 3 730 731\n",
-      "876 3 730 732\n",
-      "877 3 730 733\n",
-      "878 4 728 729\n",
-      "879 6 725 726\n",
-      "880 6 725 727\n",
-      "881 16 723 724\n",
-      "882 17 721 722\n",
-      "883 16 750 751\n",
-      "884 3 747 748\n",
-      "885 3 747 749\n",
-      "886 3 744 745\n",
-      "887 3 744 746\n",
-      "888 28 741 742\n",
-      "889 28 741 743\n",
-      "890 3 767 768\n",
-      "891 3 767 769\n",
-      "892 3 767 770\n",
-      "893 3 763 764\n",
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-      "897 6 758 759\n",
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-      "899 16 756 757\n",
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-      "901 23 792 793\n",
-      "902 23 790 791\n",
-      "903 23 788 789\n",
-      "904 23 786 787\n",
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-      "909 16 775 776\n",
-      "910 17 773 774\n",
-      "911 11 813 814\n",
-      "912 11 813 815\n",
-      "913 11 813 816\n",
-      "914 40 810 811\n",
-      "915 40 810 812\n",
-      "916 35 807 808\n",
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-      "918 35 804 805\n",
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-      "920 35 801 802\n",
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-      "922 16 799 800\n",
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-      "924 17 831 832\n",
-      "925 17 831 833\n",
-      "926 6 826 827\n",
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-      "928 6 823 824\n",
-      "929 6 823 825\n",
-      "930 16 821 822\n",
-      "931 17 819 820\n",
-      "932 17 848 849\n",
-      "933 17 848 850\n",
-      "934 6 843 844\n",
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-      "936 6 840 841\n",
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-      "938 16 838 839\n",
-      "939 17 836 837\n",
-      "940 17 862 863\n",
-      "941 17 862 864\n",
-      "942 6 857 858\n",
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-      "944 16 855 856\n",
-      "945 17 853 854\n",
-      "946 3 880 881\n",
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-      "949 3 876 877\n",
-      "950 3 876 878\n",
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-      "952 4 874 875\n",
-      "953 6 871 872\n",
-      "954 6 871 873\n",
-      "955 16 869 870\n",
-      "956 17 867 868\n",
-      "957 11 902 903\n",
-      "958 11 902 904\n",
-      "959 11 902 905\n",
-      "960 40 899 900\n",
-      "961 40 899 901\n",
-      "962 35 896 897\n",
-      "963 35 896 898\n",
-      "964 35 893 894\n",
-      "965 35 893 895\n",
-      "966 35 890 891\n",
-      "967 35 890 892\n",
-      "968 16 888 889\n",
-      "969 17 886 887\n",
-      "970 11 924 925\n",
-      "971 11 924 926\n",
-      "972 11 924 927\n",
-      "973 40 921 922\n",
-      "974 40 921 923\n",
-      "975 35 918 919\n",
-      "976 35 918 920\n",
-      "977 35 915 916\n",
-      "978 35 915 917\n",
-      "979 35 912 913\n",
-      "980 35 912 914\n",
-      "981 16 910 911\n",
-      "982 17 908 909\n",
-      "983 6 937 938\n",
-      "984 6 937 939\n",
-      "985 6 934 935\n",
-      "986 6 934 936\n",
-      "987 16 932 933\n",
-      "988 17 930 931\n",
-      "989 11 961 962\n",
-      "990 11 961 963\n",
-      "991 11 961 964\n",
-      "992 40 958 959\n",
-      "993 40 958 960\n",
-      "994 35 955 956\n",
-      "995 35 955 957\n",
-      "996 35 952 953\n",
-      "997 35 952 954\n",
-      "998 35 949 950\n",
-      "999 35 949 951\n",
-      "1000 16 947 948\n",
-      "1001 17 945 946\n",
-      "1002 16 969 970\n",
-      "1003 16 969 971\n",
-      "1004 17 967 968\n",
-      "1005 3 987 988\n",
-      "1006 3 987 989\n",
-      "1007 3 987 990\n",
-      "1008 3 983 984\n",
-      "1009 3 983 985\n",
-      "1010 3 983 986\n",
-      "1011 4 981 982\n",
-      "1012 6 978 979\n",
-      "1013 6 978 980\n",
-      "1014 16 976 977\n",
-      "1015 17 974 975\n",
-      "1016 23 1009 1010\n",
-      "1017 23 1007 1008\n",
-      "1018 23 1005 1006\n",
-      "1019 23 1003 1004\n",
-      "1020 23 1001 1002\n",
-      "1021 3 997 998\n",
-      "1022 3 997 999\n",
-      "1023 16 995 996\n",
-      "1024 17 993 994\n",
-      "\n",
-      "Angles\n",
-      "\n",
-      "1 1 21 20 22\n",
-      "2 3 20 22 24\n",
-      "3 5 12 10 16\n",
-      "4 10 7 5 20\n",
-      "5 12 7 10 12\n",
-      "6 12 7 10 16\n",
-      "7 16 5 7 10\n",
-      "8 17 5 20 21\n",
-      "9 18 5 20 22\n",
-      "10 22 1 5 7\n",
-      "11 23 1 5 20\n",
-      "12 1 36 35 37\n",
-      "13 3 35 37 39\n",
-      "14 24 33 32 34\n",
-      "15 26 29 32 33\n",
-      "16 26 29 32 34\n",
-      "17 10 26 24 35\n",
-      "18 28 26 29 32\n",
-      "19 31 24 26 29\n",
-      "20 17 24 35 36\n",
-      "21 18 24 35 37\n",
-      "22 34 22 24 26\n",
-      "23 35 22 24 35\n",
-      "24 1 50 49 51\n",
-      "25 3 49 51 53\n",
-      "26 36 43 41 47\n",
-      "27 39 41 39 49\n",
-      "28 43 39 41 43\n",
-      "29 44 39 41 47\n",
-      "30 17 39 49 50\n",
-      "31 18 39 49 51\n",
-      "32 45 37 39 41\n",
-      "33 35 37 39 49\n",
-      "34 1 70 69 71\n",
-      "35 46 69 71 72\n",
-      "36 3 69 71 81\n",
-      "37 48 63 65 67\n",
-      "38 48 61 63 65\n",
-      "39 48 59 58 67\n",
-      "40 48 59 61 63\n",
-      "41 48 58 59 61\n",
-      "42 48 58 67 65\n",
-      "43 50 55 53 69\n",
-      "44 51 55 58 59\n",
-      "45 51 55 58 67\n",
-      "46 54 53 55 58\n",
-      "47 17 53 69 70\n",
-      "48 18 53 69 71\n",
-      "49 55 51 53 55\n",
-      "50 35 51 53 69\n",
-      "51 1 84 83 85\n",
-      "52 3 83 85 87\n",
-      "53 17 81 83 84\n",
-      "54 18 81 83 85\n",
-      "55 50 78 81 83\n",
-      "56 57 75 78 81\n",
-      "57 60 72 71 81\n",
-      "58 61 72 75 78\n",
-      "59 63 71 72 75\n",
-      "60 55 71 81 78\n",
-      "61 35 71 81 83\n",
-      "62 1 103 102 104\n",
-      "63 3 102 104 106\n",
-      "64 5 94 92 98\n",
-      "65 10 89 87 102\n",
-      "66 12 89 92 94\n",
-      "67 12 89 92 98\n",
-      "68 16 87 89 92\n",
-      "69 17 87 102 103\n",
-      "70 18 87 102 104\n",
-      "71 34 85 87 89\n",
-      "72 35 85 87 102\n",
-      "73 1 115 114 116\n",
-      "74 3 114 116 118\n",
-      "75 24 112 111 113\n",
-      "76 10 108 106 114\n",
-      "77 26 108 111 112\n",
-      "78 26 108 111 113\n",
-      "79 64 106 108 111\n",
-      "80 17 106 114 115\n",
-      "81 18 106 114 116\n",
-      "82 34 104 106 108\n",
-      "83 35 104 106 114\n",
-      "84 1 131 130 132\n",
-      "85 3 130 132 134\n",
-      "86 5 122 120 126\n",
-      "87 39 120 118 130\n",
-      "88 43 118 120 122\n",
-      "89 43 118 120 126\n",
-      "90 17 118 130 131\n",
-      "91 18 118 130 132\n",
-      "92 45 116 118 120\n",
-      "93 35 116 118 130\n",
-      "94 1 150 149 151\n",
-      "95 3 149 151 153\n",
-      "96 5 141 139 145\n",
-      "97 10 136 134 149\n",
-      "98 12 136 139 141\n",
-      "99 12 136 139 145\n",
-      "100 16 134 136 139\n",
-      "101 17 134 149 150\n",
-      "102 18 134 149 151\n",
-      "103 34 132 134 136\n",
-      "104 35 132 134 149\n",
-      "105 1 166 165 167\n",
-      "106 3 165 167 169\n",
-      "107 5 157 155 161\n",
-      "108 39 155 153 165\n",
-      "109 43 153 155 157\n",
-      "110 43 153 155 161\n",
-      "111 17 153 165 166\n",
-      "112 18 153 165 167\n",
-      "113 45 151 153 155\n",
-      "114 35 151 153 165\n",
-      "115 1 180 179 181\n",
-      "116 3 179 181 183\n",
-      "117 1 175 174 176\n",
-      "118 10 171 169 179\n",
-      "119 68 171 174 175\n",
-      "120 69 171 174 176\n",
-      "121 70 169 171 174\n",
-      "122 17 169 179 180\n",
-      "123 18 169 179 181\n",
-      "124 34 167 169 171\n",
-      "125 35 167 169 179\n",
-      "126 1 194 193 195\n",
-      "127 3 193 195 197\n",
-      "128 36 187 185 191\n",
-      "129 39 185 183 193\n",
-      "130 43 183 185 187\n",
-      "131 44 183 185 191\n",
-      "132 17 183 193 194\n",
-      "133 18 183 193 195\n",
-      "134 45 181 183 185\n",
-      "135 35 181 183 193\n",
-      "136 1 204 203 205\n",
-      "137 3 203 205 207\n",
-      "138 50 199 197 203\n",
-      "139 17 197 203 204\n",
-      "140 18 197 203 205\n",
-      "141 55 195 197 199\n",
-      "142 35 195 197 203\n",
-      "143 1 214 213 215\n",
-      "144 3 213 215 217\n",
-      "145 50 209 207 213\n",
-      "146 17 207 213 214\n",
-      "147 18 207 213 215\n",
-      "148 55 205 207 209\n",
-      "149 35 205 207 213\n",
-      "150 1 229 228 230\n",
-      "151 3 228 230 232\n",
-      "152 24 226 225 227\n",
-      "153 26 222 225 226\n",
-      "154 26 222 225 227\n",
-      "155 10 219 217 228\n",
-      "156 28 219 222 225\n",
-      "157 31 217 219 222\n",
-      "158 17 217 228 229\n",
-      "159 18 217 228 230\n",
-      "160 34 215 217 219\n",
-      "161 35 215 217 228\n",
-      "162 1 241 240 242\n",
-      "163 3 240 242 244\n",
-      "164 24 238 237 239\n",
-      "165 10 234 232 240\n",
-      "166 26 234 237 238\n",
-      "167 26 234 237 239\n",
-      "168 64 232 234 237\n",
-      "169 17 232 240 241\n",
-      "170 18 232 240 242\n",
-      "171 34 230 232 234\n",
-      "172 35 230 232 240\n",
-      "173 1 260 259 261\n",
-      "174 46 259 261 262\n",
-      "175 3 259 261 271\n",
-      "176 5 251 249 255\n",
-      "177 10 246 244 259\n",
-      "178 12 246 249 251\n",
-      "179 12 246 249 255\n",
-      "180 16 244 246 249\n",
-      "181 17 244 259 260\n",
-      "182 18 244 259 261\n",
-      "183 34 242 244 246\n",
-      "184 35 242 244 259\n",
-      "185 1 274 273 275\n",
-      "186 3 273 275 277\n",
-      "187 17 271 273 274\n",
-      "188 18 271 273 275\n",
-      "189 50 268 271 273\n",
-      "190 57 265 268 271\n",
-      "191 60 262 261 271\n",
-      "192 61 262 265 268\n",
-      "193 63 261 262 265\n",
-      "194 55 261 271 268\n",
-      "195 35 261 271 273\n",
-      "196 1 298 297 299\n",
-      "197 3 297 299 301\n",
-      "198 72 291 290 294\n",
-      "199 72 288 290 291\n",
-      "200 72 288 290 294\n",
-      "201 77 285 288 290\n",
-      "202 81 282 285 288\n",
-      "203 82 279 277 297\n",
-      "204 83 279 282 285\n",
-      "205 86 277 279 282\n",
-      "206 17 277 297 298\n",
-      "207 18 277 297 299\n",
-      "208 87 275 277 279\n",
-      "209 35 275 277 297\n",
-      "210 1 305 304 306\n",
-      "211 3 304 306 308\n",
-      "212 17 301 304 305\n",
-      "213 18 301 304 306\n",
-      "214 35 299 301 304\n",
-      "215 1 321 320 322\n",
-      "216 3 320 322 324\n",
-      "217 5 312 310 316\n",
-      "218 39 310 308 320\n",
-      "219 43 308 310 312\n",
-      "220 43 308 310 316\n",
-      "221 17 308 320 321\n",
-      "222 18 308 320 322\n",
-      "223 45 306 308 310\n",
-      "224 35 306 308 320\n",
-      "225 1 333 332 334\n",
-      "226 46 332 334 335\n",
-      "227 3 332 334 344\n",
-      "228 24 330 329 331\n",
-      "229 10 326 324 332\n",
-      "230 26 326 329 330\n",
-      "231 26 326 329 331\n",
-      "232 64 324 326 329\n",
-      "233 17 324 332 333\n",
-      "234 18 324 332 334\n",
-      "235 34 322 324 326\n",
-      "236 35 322 324 332\n",
-      "237 1 347 346 348\n",
-      "238 3 346 348 350\n",
-      "239 17 344 346 347\n",
-      "240 18 344 346 348\n",
-      "241 50 341 344 346\n",
-      "242 57 338 341 344\n",
-      "243 60 335 334 344\n",
-      "244 61 335 338 341\n",
-      "245 63 334 335 338\n",
-      "246 55 334 344 341\n",
-      "247 35 334 344 346\n",
-      "248 1 358 357 359\n",
-      "249 3 357 359 361\n",
-      "250 10 352 350 357\n",
-      "251 93 350 352 355\n",
-      "252 17 350 357 358\n",
-      "253 18 350 357 359\n",
-      "254 34 348 350 352\n",
-      "255 35 348 350 357\n",
-      "256 1 368 367 369\n",
-      "257 3 367 369 371\n",
-      "258 50 363 361 367\n",
-      "259 17 361 367 368\n",
-      "260 18 361 367 369\n",
-      "261 55 359 361 363\n",
-      "262 35 359 361 367\n",
-      "263 1 390 389 391\n",
-      "264 3 389 391 393\n",
-      "265 98 379 382 385\n",
-      "266 83 376 379 382\n",
-      "267 82 373 371 389\n",
-      "268 83 373 376 379\n",
-      "269 86 371 373 376\n",
-      "270 17 371 389 390\n",
-      "271 18 371 389 391\n",
-      "272 87 369 371 373\n",
-      "273 35 369 371 389\n",
-      "274 1 405 404 406\n",
-      "275 3 404 406 408\n",
-      "276 24 402 401 403\n",
-      "277 26 398 401 402\n",
-      "278 26 398 401 403\n",
-      "279 10 395 393 404\n",
-      "280 28 395 398 401\n",
-      "281 31 393 395 398\n",
-      "282 17 393 404 405\n",
-      "283 18 393 404 406\n",
-      "284 34 391 393 395\n",
-      "285 35 391 393 404\n",
-      "286 1 419 418 420\n",
-      "287 3 418 420 422\n",
-      "288 1 414 413 415\n",
-      "289 10 410 408 418\n",
-      "290 68 410 413 414\n",
-      "291 69 410 413 415\n",
-      "292 70 408 410 413\n",
-      "293 17 408 418 419\n",
-      "294 18 408 418 420\n",
-      "295 34 406 408 410\n",
-      "296 35 406 408 418\n",
-      "297 1 436 435 437\n",
-      "298 3 435 437 439\n",
-      "299 103 429 431 433\n",
-      "300 104 428 427 433\n",
-      "301 106 428 429 431\n",
-      "302 107 427 428 429\n",
-      "303 108 427 433 431\n",
-      "304 50 424 422 435\n",
-      "305 111 424 427 428\n",
-      "306 112 424 427 433\n",
-      "307 113 422 424 427\n",
-      "308 17 422 435 436\n",
-      "309 18 422 435 437\n",
-      "310 55 420 422 424\n",
-      "311 35 420 422 435\n",
-      "312 1 455 454 456\n",
-      "313 3 454 456 458\n",
-      "314 5 446 444 450\n",
-      "315 10 441 439 454\n",
-      "316 12 441 444 446\n",
-      "317 12 441 444 450\n",
-      "318 16 439 441 444\n",
-      "319 17 439 454 455\n",
-      "320 18 439 454 456\n",
-      "321 34 437 439 441\n",
-      "322 35 437 439 454\n",
-      "323 1 466 465 467\n",
-      "324 3 465 467 469\n",
-      "325 10 460 458 465\n",
-      "326 93 458 460 463\n",
-      "327 17 458 465 466\n",
-      "328 18 458 465 467\n",
-      "329 34 456 458 460\n",
-      "330 35 456 458 465\n",
-      "331 1 478 477 479\n",
-      "332 3 477 479 481\n",
-      "333 24 475 474 476\n",
-      "334 10 471 469 477\n",
-      "335 26 471 474 475\n",
-      "336 26 471 474 476\n",
-      "337 64 469 471 474\n",
-      "338 17 469 477 478\n",
-      "339 18 469 477 479\n",
-      "340 34 467 469 471\n",
-      "341 35 467 469 477\n",
-      "342 1 493 492 494\n",
-      "343 3 492 494 496\n",
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-      "1480 30 680 679 695\n",
-      "1481 53 679 681 682\n",
-      "1482 53 679 681 683\n",
-      "1483 32 678 677 679\n",
-      "1484 33 677 679 680\n",
-      "1485 2 705 707 708\n",
-      "1486 4 703 701 704\n",
-      "1487 4 702 701 703\n",
-      "1488 4 702 701 704\n",
-      "1489 52 700 699 701\n",
-      "1490 30 700 699 705\n",
-      "1491 53 699 701 702\n",
-      "1492 53 699 701 703\n",
-      "1493 53 699 701 704\n",
-      "1494 32 698 697 699\n",
-      "1495 33 697 699 700\n",
-      "1496 2 719 721 722\n",
-      "1497 66 717 716 718\n",
-      "1498 2 714 716 717\n",
-      "1499 2 714 716 718\n",
-      "1500 67 713 711 714\n",
-      "1501 9 712 711 713\n",
-      "1502 67 712 711 714\n",
-      "1503 29 710 709 711\n",
-      "1504 30 710 709 719\n",
-      "1505 15 709 711 712\n",
-      "1506 15 709 711 713\n",
-      "1507 32 708 707 709\n",
-      "1508 33 707 709 710\n",
-      "1509 4 736 734 737\n",
-      "1510 4 735 734 736\n",
-      "1511 4 735 734 737\n",
-      "1512 4 732 730 733\n",
-      "1513 4 731 730 732\n",
-      "1514 4 731 730 733\n",
-      "1515 6 729 728 730\n",
-      "1516 6 729 728 734\n",
-      "1517 7 728 730 731\n",
-      "1518 7 728 730 732\n",
-      "1519 7 728 730 733\n",
-      "1520 7 728 734 735\n",
-      "1521 7 728 734 736\n",
-      "1522 7 728 734 737\n",
-      "1523 8 727 725 728\n",
-      "1524 9 726 725 727\n",
-      "1525 8 726 725 728\n",
-      "1526 11 725 728 729\n",
-      "1527 29 724 723 725\n",
-      "1528 30 724 723 738\n",
-      "1529 15 723 725 726\n",
-      "1530 15 723 725 727\n",
-      "1531 32 722 721 723\n",
-      "1532 33 721 723 724\n",
-      "1533 2 752 754 755\n",
-      "1534 30 751 750 752\n",
-      "1535 53 749 747 750\n",
-      "1536 4 748 747 749\n",
-      "1537 53 748 747 750\n",
-      "1538 52 747 750 751\n",
-      "1539 56 746 744 747\n",
-      "1540 4 745 744 746\n",
-      "1541 56 745 744 747\n",
-      "1542 56 744 747 748\n",
-      "1543 56 744 747 749\n",
-      "1544 58 743 741 744\n",
-      "1545 59 742 741 743\n",
-      "1546 58 742 741 744\n",
-      "1547 56 741 744 745\n",
-      "1548 56 741 744 746\n",
-      "1549 62 740 741 742\n",
-      "1550 62 740 741 743\n",
-      "1551 33 740 750 751\n",
-      "1552 2 771 773 774\n",
-      "1553 4 769 767 770\n",
-      "1554 4 768 767 769\n",
-      "1555 4 768 767 770\n",
-      "1556 4 765 763 766\n",
-      "1557 4 764 763 765\n",
-      "1558 4 764 763 766\n",
-      "1559 6 762 761 763\n",
-      "1560 6 762 761 767\n",
-      "1561 7 761 763 764\n",
-      "1562 7 761 763 765\n",
-      "1563 7 761 763 766\n",
-      "1564 7 761 767 768\n",
-      "1565 7 761 767 769\n",
-      "1566 7 761 767 770\n",
-      "1567 8 760 758 761\n",
-      "1568 9 759 758 760\n",
-      "1569 8 759 758 761\n",
-      "1570 11 758 761 762\n",
-      "1571 29 757 756 758\n",
-      "1572 30 757 756 771\n",
-      "1573 15 756 758 759\n",
-      "1574 15 756 758 760\n",
-      "1575 32 755 754 756\n",
-      "1576 33 754 756 757\n",
-      "1577 2 795 797 798\n",
-      "1578 119 793 792 794\n",
-      "1579 47 791 790 792\n",
-      "1580 47 790 792 793\n",
-      "1581 47 789 788 790\n",
-      "1582 47 788 790 791\n",
-      "1583 47 787 786 788\n",
-      "1584 47 786 788 789\n",
-      "1585 122 785 786 787\n",
-      "1586 125 784 783 785\n",
-      "1587 100 782 781 783\n",
-      "1588 99 781 783 784\n",
-      "1589 130 780 781 782\n",
-      "1590 134 779 777 780\n",
-      "1591 4 778 777 779\n",
-      "1592 134 778 777 780\n",
-      "1593 52 776 775 777\n",
-      "1594 30 776 775 795\n",
-      "1595 53 775 777 778\n",
-      "1596 53 775 777 779\n",
-      "1597 32 774 773 775\n",
-      "1598 33 773 775 776\n",
-      "1599 2 817 819 820\n",
-      "1600 20 815 813 816\n",
-      "1601 20 814 813 815\n",
-      "1602 20 814 813 816\n",
-      "1603 94 812 810 813\n",
-      "1604 95 811 810 812\n",
-      "1605 94 811 810 813\n",
-      "1606 96 810 813 814\n",
-      "1607 96 810 813 815\n",
-      "1608 96 810 813 816\n",
-      "1609 78 809 807 810\n",
-      "1610 79 808 807 809\n",
-      "1611 78 808 807 810\n",
-      "1612 97 807 810 811\n",
-      "1613 97 807 810 812\n",
-      "1614 78 806 804 807\n",
-      "1615 79 805 804 806\n",
-      "1616 78 805 804 807\n",
-      "1617 78 804 807 808\n",
-      "1618 78 804 807 809\n",
-      "1619 78 803 801 804\n",
-      "1620 79 802 801 803\n",
-      "1621 78 802 801 804\n",
-      "1622 78 801 804 805\n",
-      "1623 78 801 804 806\n",
-      "1624 84 800 799 801\n",
-      "1625 30 800 799 817\n",
-      "1626 85 799 801 802\n",
-      "1627 85 799 801 803\n",
-      "1628 32 798 797 799\n",
-      "1629 33 797 799 800\n",
-      "1630 2 834 836 837\n",
-      "1631 66 832 831 833\n",
-      "1632 2 829 831 832\n",
-      "1633 2 829 831 833\n",
-      "1634 67 828 826 829\n",
-      "1635 9 827 826 828\n",
-      "1636 67 827 826 829\n",
-      "1637 27 825 823 826\n",
-      "1638 9 824 823 825\n",
-      "1639 27 824 823 826\n",
-      "1640 27 823 826 827\n",
-      "1641 27 823 826 828\n",
-      "1642 29 822 821 823\n",
-      "1643 30 822 821 834\n",
-      "1644 15 821 823 824\n",
-      "1645 15 821 823 825\n",
-      "1646 32 820 819 821\n",
-      "1647 33 819 821 822\n",
-      "1648 2 851 853 854\n",
-      "1649 66 849 848 850\n",
-      "1650 2 846 848 849\n",
-      "1651 2 846 848 850\n",
-      "1652 67 845 843 846\n",
-      "1653 9 844 843 845\n",
-      "1654 67 844 843 846\n",
-      "1655 27 842 840 843\n",
-      "1656 9 841 840 842\n",
-      "1657 27 841 840 843\n",
-      "1658 27 840 843 844\n",
-      "1659 27 840 843 845\n",
-      "1660 29 839 838 840\n",
-      "1661 30 839 838 851\n",
-      "1662 15 838 840 841\n",
-      "1663 15 838 840 842\n",
-      "1664 32 837 836 838\n",
-      "1665 33 836 838 839\n",
-      "1666 2 865 867 868\n",
-      "1667 66 863 862 864\n",
-      "1668 2 860 862 863\n",
-      "1669 2 860 862 864\n",
-      "1670 67 859 857 860\n",
-      "1671 9 858 857 859\n",
-      "1672 67 858 857 860\n",
-      "1673 29 856 855 857\n",
-      "1674 30 856 855 865\n",
-      "1675 15 855 857 858\n",
-      "1676 15 855 857 859\n",
-      "1677 32 854 853 855\n",
-      "1678 33 853 855 856\n",
-      "1679 2 884 886 887\n",
-      "1680 4 882 880 883\n",
-      "1681 4 881 880 882\n",
-      "1682 4 881 880 883\n",
-      "1683 4 878 876 879\n",
-      "1684 4 877 876 878\n",
-      "1685 4 877 876 879\n",
-      "1686 6 875 874 876\n",
-      "1687 6 875 874 880\n",
-      "1688 7 874 876 877\n",
-      "1689 7 874 876 878\n",
-      "1690 7 874 876 879\n",
-      "1691 7 874 880 881\n",
-      "1692 7 874 880 882\n",
-      "1693 7 874 880 883\n",
-      "1694 8 873 871 874\n",
-      "1695 9 872 871 873\n",
-      "1696 8 872 871 874\n",
-      "1697 11 871 874 875\n",
-      "1698 29 870 869 871\n",
-      "1699 30 870 869 884\n",
-      "1700 15 869 871 872\n",
-      "1701 15 869 871 873\n",
-      "1702 32 868 867 869\n",
-      "1703 33 867 869 870\n",
-      "1704 2 906 908 909\n",
-      "1705 20 904 902 905\n",
-      "1706 20 903 902 904\n",
-      "1707 20 903 902 905\n",
-      "1708 94 901 899 902\n",
-      "1709 95 900 899 901\n",
-      "1710 94 900 899 902\n",
-      "1711 96 899 902 903\n",
-      "1712 96 899 902 904\n",
-      "1713 96 899 902 905\n",
-      "1714 78 898 896 899\n",
-      "1715 79 897 896 898\n",
-      "1716 78 897 896 899\n",
-      "1717 97 896 899 900\n",
-      "1718 97 896 899 901\n",
-      "1719 78 895 893 896\n",
-      "1720 79 894 893 895\n",
-      "1721 78 894 893 896\n",
-      "1722 78 893 896 897\n",
-      "1723 78 893 896 898\n",
-      "1724 78 892 890 893\n",
-      "1725 79 891 890 892\n",
-      "1726 78 891 890 893\n",
-      "1727 78 890 893 894\n",
-      "1728 78 890 893 895\n",
-      "1729 84 889 888 890\n",
-      "1730 30 889 888 906\n",
-      "1731 85 888 890 891\n",
-      "1732 85 888 890 892\n",
-      "1733 32 887 886 888\n",
-      "1734 33 886 888 889\n",
-      "1735 2 928 930 931\n",
-      "1736 20 926 924 927\n",
-      "1737 20 925 924 926\n",
-      "1738 20 925 924 927\n",
-      "1739 94 923 921 924\n",
-      "1740 95 922 921 923\n",
-      "1741 94 922 921 924\n",
-      "1742 96 921 924 925\n",
-      "1743 96 921 924 926\n",
-      "1744 96 921 924 927\n",
-      "1745 78 920 918 921\n",
-      "1746 79 919 918 920\n",
-      "1747 78 919 918 921\n",
-      "1748 97 918 921 922\n",
-      "1749 97 918 921 923\n",
-      "1750 78 917 915 918\n",
-      "1751 79 916 915 917\n",
-      "1752 78 916 915 918\n",
-      "1753 78 915 918 919\n",
-      "1754 78 915 918 920\n",
-      "1755 78 914 912 915\n",
-      "1756 79 913 912 914\n",
-      "1757 78 913 912 915\n",
-      "1758 78 912 915 916\n",
-      "1759 78 912 915 917\n",
-      "1760 84 911 910 912\n",
-      "1761 30 911 910 928\n",
-      "1762 85 910 912 913\n",
-      "1763 85 910 912 914\n",
-      "1764 32 909 908 910\n",
-      "1765 33 908 910 911\n",
-      "1766 2 943 945 946\n",
-      "1767 25 939 937 940\n",
-      "1768 9 938 937 939\n",
-      "1769 25 938 937 940\n",
-      "1770 27 936 934 937\n",
-      "1771 9 935 934 936\n",
-      "1772 27 935 934 937\n",
-      "1773 27 934 937 938\n",
-      "1774 27 934 937 939\n",
-      "1775 29 933 932 934\n",
-      "1776 30 933 932 943\n",
-      "1777 15 932 934 935\n",
-      "1778 15 932 934 936\n",
-      "1779 32 931 930 932\n",
-      "1780 33 930 932 933\n",
-      "1781 2 965 967 968\n",
-      "1782 20 963 961 964\n",
-      "1783 20 962 961 963\n",
-      "1784 20 962 961 964\n",
-      "1785 94 960 958 961\n",
-      "1786 95 959 958 960\n",
-      "1787 94 959 958 961\n",
-      "1788 96 958 961 962\n",
-      "1789 96 958 961 963\n",
-      "1790 96 958 961 964\n",
-      "1791 78 957 955 958\n",
-      "1792 79 956 955 957\n",
-      "1793 78 956 955 958\n",
-      "1794 97 955 958 959\n",
-      "1795 97 955 958 960\n",
-      "1796 78 954 952 955\n",
-      "1797 79 953 952 954\n",
-      "1798 78 953 952 955\n",
-      "1799 78 952 955 956\n",
-      "1800 78 952 955 957\n",
-      "1801 78 951 949 952\n",
-      "1802 79 950 949 951\n",
-      "1803 78 950 949 952\n",
-      "1804 78 949 952 953\n",
-      "1805 78 949 952 954\n",
-      "1806 84 948 947 949\n",
-      "1807 30 948 947 965\n",
-      "1808 85 947 949 950\n",
-      "1809 85 947 949 951\n",
-      "1810 32 946 945 947\n",
-      "1811 33 945 947 948\n",
-      "1812 2 972 974 975\n",
-      "1813 30 971 969 972\n",
-      "1814 88 970 969 971\n",
-      "1815 30 970 969 972\n",
-      "1816 32 968 967 969\n",
-      "1817 33 967 969 970\n",
-      "1818 33 967 969 971\n",
-      "1819 2 991 993 994\n",
-      "1820 4 989 987 990\n",
-      "1821 4 988 987 989\n",
-      "1822 4 988 987 990\n",
-      "1823 4 985 983 986\n",
-      "1824 4 984 983 985\n",
-      "1825 4 984 983 986\n",
-      "1826 6 982 981 983\n",
-      "1827 6 982 981 987\n",
-      "1828 7 981 983 984\n",
-      "1829 7 981 983 985\n",
-      "1830 7 981 983 986\n",
-      "1831 7 981 987 988\n",
-      "1832 7 981 987 989\n",
-      "1833 7 981 987 990\n",
-      "1834 8 980 978 981\n",
-      "1835 9 979 978 980\n",
-      "1836 8 979 978 981\n",
-      "1837 11 978 981 982\n",
-      "1838 29 977 976 978\n",
-      "1839 30 977 976 991\n",
-      "1840 15 976 978 979\n",
-      "1841 15 976 978 980\n",
-      "1842 32 975 974 976\n",
-      "1843 33 974 976 977\n",
-      "1844 47 1008 1007 1009\n",
-      "1845 47 1007 1009 1010\n",
-      "1846 47 1006 1005 1007\n",
-      "1847 47 1005 1007 1008\n",
-      "1848 47 1004 1003 1005\n",
-      "1849 47 1003 1005 1006\n",
-      "1850 47 1002 1001 1003\n",
-      "1851 47 1001 1003 1004\n",
-      "1852 47 1000 1001 1002\n",
-      "1853 47 1000 1009 1010\n",
-      "1854 49 999 997 1000\n",
-      "1855 4 998 997 999\n",
-      "1856 49 998 997 1000\n",
-      "1857 52 996 995 997\n",
-      "1858 30 996 995 1011\n",
-      "1859 53 995 997 998\n",
-      "1860 53 995 997 999\n",
-      "1861 32 994 993 995\n",
-      "1862 33 993 995 996\n",
-      "\n",
-      "Dihedrals\n",
-      "\n",
-      "1 2 21 20 22 24\n",
-      "2 1 20 22 24 26\n",
-      "3 4 20 22 24 26\n",
-      "4 5 20 22 24 26\n",
-      "5 6 20 22 24 26\n",
-      "6 7 20 22 24 35\n",
-      "7 8 20 22 24 35\n",
-      "8 9 20 22 24 35\n",
-      "9 6 20 22 24 35\n",
-      "10 12 10 7 5 20\n",
-      "11 13 10 7 5 20\n",
-      "12 14 10 7 5 20\n",
-      "13 15 10 7 5 20\n",
-      "14 3 7 5 20 21\n",
-      "15 17 7 5 20 22\n",
-      "16 18 7 5 20 22\n",
-      "17 19 7 5 20 22\n",
-      "18 6 7 5 20 22\n",
-      "19 20 5 7 10 12\n",
-      "20 21 5 7 10 12\n",
-      "21 22 5 7 10 12\n",
-      "22 23 5 7 10 12\n",
-      "23 20 5 7 10 16\n",
-      "24 21 5 7 10 16\n",
-      "25 22 5 7 10 16\n",
-      "26 23 5 7 10 16\n",
-      "27 2 5 20 22 24\n",
-      "28 24 1 5 7 10\n",
-      "29 25 1 5 7 10\n",
-      "30 14 1 5 7 10\n",
-      "31 26 1 5 7 10\n",
-      "32 3 1 5 20 21\n",
-      "33 3 1 5 20 22\n",
-      "34 2 36 35 37 39\n",
-      "35 1 35 37 39 41\n",
-      "36 4 35 37 39 41\n",
-      "37 5 35 37 39 41\n",
-      "38 6 35 37 39 41\n",
-      "39 7 35 37 39 49\n",
-      "40 8 35 37 39 49\n",
-      "41 9 35 37 39 49\n",
-      "42 6 35 37 39 49\n",
-      "43 27 29 26 24 35\n",
-      "44 28 29 26 24 35\n",
-      "45 14 29 26 24 35\n",
-      "46 29 29 26 24 35\n",
-      "47 3 26 24 35 36\n",
-      "48 17 26 24 35 37\n",
-      "49 18 26 24 35 37\n",
-      "50 19 26 24 35 37\n",
-      "51 6 26 24 35 37\n",
-      "52 30 26 29 32 33\n",
-      "53 31 26 29 32 33\n",
-      "54 30 26 29 32 34\n",
-      "55 31 26 29 32 34\n",
-      "56 34 24 26 29 32\n",
-      "57 35 24 26 29 32\n",
-      "58 36 24 26 29 32\n",
-      "59 37 24 26 29 32\n",
-      "60 2 24 35 37 39\n",
-      "61 38 22 24 26 29\n",
-      "62 39 22 24 26 29\n",
-      "63 14 22 24 26 29\n",
-      "64 40 22 24 26 29\n",
-      "65 3 22 24 35 36\n",
-      "66 41 22 24 35 37\n",
-      "67 42 22 24 35 37\n",
-      "68 43 22 24 35 37\n",
-      "69 6 22 24 35 37\n",
-      "70 2 50 49 51 53\n",
-      "71 1 49 51 53 55\n",
-      "72 4 49 51 53 55\n",
-      "73 5 49 51 53 55\n",
-      "74 6 49 51 53 55\n",
-      "75 7 49 51 53 69\n",
-      "76 8 49 51 53 69\n",
-      "77 9 49 51 53 69\n",
-      "78 6 49 51 53 69\n",
-      "79 44 47 41 39 49\n",
-      "80 45 47 41 39 49\n",
-      "81 46 47 41 39 49\n",
-      "82 47 47 41 39 49\n",
-      "83 50 43 41 39 49\n",
-      "84 51 43 41 39 49\n",
-      "85 52 43 41 39 49\n",
-      "86 53 43 41 39 49\n",
-      "87 3 41 39 49 50\n",
-      "88 17 41 39 49 51\n",
-      "89 18 41 39 49 51\n",
-      "90 19 41 39 49 51\n",
-      "91 6 41 39 49 51\n",
-      "92 2 39 49 51 53\n",
-      "93 62 37 39 41 43\n",
-      "94 63 37 39 41 43\n",
-      "95 52 37 39 41 43\n",
-      "96 64 37 39 41 43\n",
-      "97 65 37 39 41 47\n",
-      "98 66 37 39 41 47\n",
-      "99 46 37 39 41 47\n",
-      "100 67 37 39 41 47\n",
-      "101 3 37 39 49 50\n",
-      "102 41 37 39 49 51\n",
-      "103 42 37 39 49 51\n",
-      "104 43 37 39 49 51\n",
-      "105 6 37 39 49 51\n",
-      "106 2 70 69 71 72\n",
-      "107 2 70 69 71 81\n",
-      "108 1 69 71 72 75\n",
-      "109 68 69 71 72 75\n",
-      "110 19 69 71 72 75\n",
-      "111 6 69 71 72 75\n",
-      "112 1 69 71 81 78\n",
-      "113 4 69 71 81 78\n",
-      "114 5 69 71 81 78\n",
-      "115 6 69 71 81 78\n",
-      "116 7 69 71 81 83\n",
-      "117 8 69 71 81 83\n",
-      "118 9 69 71 81 83\n",
-      "119 6 69 71 81 83\n",
-      "120 69 61 59 58 67\n",
-      "121 69 61 63 65 67\n",
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-      "4168 16 920 918 921 924\n",
-      "4169 16 919 918 921 922\n",
-      "4170 16 919 918 921 923\n",
-      "4171 16 919 918 921 924\n",
-      "4172 16 918 921 924 925\n",
-      "4173 16 918 921 924 926\n",
-      "4174 16 918 921 924 927\n",
-      "4175 11 917 915 918 919\n",
-      "4176 11 917 915 918 920\n",
-      "4177 10 917 915 918 921\n",
-      "4178 11 916 915 918 919\n",
-      "4179 11 916 915 918 920\n",
-      "4180 10 916 915 918 921\n",
-      "4181 16 915 918 921 922\n",
-      "4182 16 915 918 921 923\n",
-      "4183 16 914 912 910 928\n",
-      "4184 11 914 912 915 916\n",
-      "4185 11 914 912 915 917\n",
-      "4186 10 914 912 915 918\n",
-      "4187 16 913 912 910 928\n",
-      "4188 11 913 912 915 916\n",
-      "4189 11 913 912 915 917\n",
-      "4190 10 913 912 915 918\n",
-      "4191 10 912 915 918 919\n",
-      "4192 10 912 915 918 920\n",
-      "4193 16 911 910 912 913\n",
-      "4194 16 911 910 912 914\n",
-      "4195 16 911 910 912 915\n",
-      "4196 32 911 910 928 929\n",
-      "4197 3 911 910 928 929\n",
-      "4198 33 911 910 928 929\n",
-      "4199 3 911 910 928 930\n",
-      "4200 10 910 912 915 916\n",
-      "4201 10 910 912 915 917\n",
-      "4202 2 910 928 930 931\n",
-      "4203 3 909 908 910 911\n",
-      "4204 3 909 908 910 912\n",
-      "4205 3 909 908 910 928\n",
-      "4206 16 908 910 912 913\n",
-      "4207 16 908 910 912 914\n",
-      "4208 1 944 943 945 946\n",
-      "4209 2 944 943 945 946\n",
-      "4210 3 943 945 947 948\n",
-      "4211 3 939 937 940 941\n",
-      "4212 3 939 937 940 942\n",
-      "4213 3 938 937 940 941\n",
-      "4214 3 938 937 940 942\n",
-      "4215 16 936 934 932 943\n",
-      "4216 11 936 934 937 938\n",
-      "4217 11 936 934 937 939\n",
-      "4218 16 936 934 937 940\n",
-      "4219 16 935 934 932 943\n",
-      "4220 11 935 934 937 938\n",
-      "4221 11 935 934 937 939\n",
-      "4222 16 935 934 937 940\n",
-      "4223 16 933 932 934 935\n",
-      "4224 16 933 932 934 936\n",
-      "4225 16 933 932 934 937\n",
-      "4226 32 933 932 943 944\n",
-      "4227 3 933 932 943 944\n",
-      "4228 33 933 932 943 944\n",
-      "4229 3 933 932 943 945\n",
-      "4230 10 932 934 937 938\n",
-      "4231 10 932 934 937 939\n",
-      "4232 2 932 943 945 946\n",
-      "4233 3 931 930 932 933\n",
-      "4234 3 931 930 932 934\n",
-      "4235 3 931 930 932 943\n",
-      "4236 16 930 932 934 935\n",
-      "4237 16 930 932 934 936\n",
-      "4238 1 966 965 967 968\n",
-      "4239 2 966 965 967 968\n",
-      "4240 3 965 967 969 970\n",
-      "4241 3 965 967 969 971\n",
-      "4242 16 960 958 961 962\n",
-      "4243 16 960 958 961 963\n",
-      "4244 16 960 958 961 964\n",
-      "4245 16 959 958 961 962\n",
-      "4246 16 959 958 961 963\n",
-      "4247 16 959 958 961 964\n",
-      "4248 16 957 955 958 959\n",
-      "4249 16 957 955 958 960\n",
-      "4250 16 957 955 958 961\n",
-      "4251 16 956 955 958 959\n",
-      "4252 16 956 955 958 960\n",
-      "4253 16 956 955 958 961\n",
-      "4254 16 955 958 961 962\n",
-      "4255 16 955 958 961 963\n",
-      "4256 16 955 958 961 964\n",
-      "4257 11 954 952 955 956\n",
-      "4258 11 954 952 955 957\n",
-      "4259 10 954 952 955 958\n",
-      "4260 11 953 952 955 956\n",
-      "4261 11 953 952 955 957\n",
-      "4262 10 953 952 955 958\n",
-      "4263 16 952 955 958 959\n",
-      "4264 16 952 955 958 960\n",
-      "4265 16 951 949 947 965\n",
-      "4266 11 951 949 952 953\n",
-      "4267 11 951 949 952 954\n",
-      "4268 10 951 949 952 955\n",
-      "4269 16 950 949 947 965\n",
-      "4270 11 950 949 952 953\n",
-      "4271 11 950 949 952 954\n",
-      "4272 10 950 949 952 955\n",
-      "4273 10 949 952 955 956\n",
-      "4274 10 949 952 955 957\n",
-      "4275 16 948 947 949 950\n",
-      "4276 16 948 947 949 951\n",
-      "4277 16 948 947 949 952\n",
-      "4278 32 948 947 965 966\n",
-      "4279 3 948 947 965 966\n",
-      "4280 33 948 947 965 966\n",
-      "4281 3 948 947 965 967\n",
-      "4282 10 947 949 952 953\n",
-      "4283 10 947 949 952 954\n",
-      "4284 2 947 965 967 968\n",
-      "4285 3 946 945 947 948\n",
-      "4286 3 946 945 947 949\n",
-      "4287 3 946 945 947 965\n",
-      "4288 16 945 947 949 950\n",
-      "4289 16 945 947 949 951\n",
-      "4290 1 973 972 974 975\n",
-      "4291 2 973 972 974 975\n",
-      "4292 3 972 974 976 977\n",
-      "4293 32 971 969 972 973\n",
-      "4294 3 971 969 972 973\n",
-      "4295 33 971 969 972 973\n",
-      "4296 3 971 969 972 974\n",
-      "4297 32 970 969 972 973\n",
-      "4298 3 970 969 972 973\n",
-      "4299 33 970 969 972 973\n",
-      "4300 3 970 969 972 974\n",
-      "4301 2 969 972 974 975\n",
-      "4302 3 968 967 969 970\n",
-      "4303 3 968 967 969 971\n",
-      "4304 3 968 967 969 972\n",
-      "4305 1 992 991 993 994\n",
-      "4306 2 992 991 993 994\n",
-      "4307 3 991 993 995 996\n",
-      "4308 10 986 983 981 987\n",
-      "4309 10 985 983 981 987\n",
-      "4310 10 984 983 981 987\n",
-      "4311 10 983 981 987 988\n",
-      "4312 10 983 981 987 989\n",
-      "4313 10 983 981 987 990\n",
-      "4314 11 982 981 983 984\n",
-      "4315 11 982 981 983 985\n",
-      "4316 11 982 981 983 986\n",
-      "4317 11 982 981 987 988\n",
-      "4318 11 982 981 987 989\n",
-      "4319 11 982 981 987 990\n",
-      "4320 16 980 978 976 991\n",
-      "4321 11 980 978 981 982\n",
-      "4322 10 980 978 981 983\n",
-      "4323 10 980 978 981 987\n",
-      "4324 16 979 978 976 991\n",
-      "4325 11 979 978 981 982\n",
-      "4326 10 979 978 981 983\n",
-      "4327 10 979 978 981 987\n",
-      "4328 10 978 981 983 984\n",
-      "4329 10 978 981 983 985\n",
-      "4330 10 978 981 983 986\n",
-      "4331 10 978 981 987 988\n",
-      "4332 10 978 981 987 989\n",
-      "4333 10 978 981 987 990\n",
-      "4334 16 977 976 978 979\n",
-      "4335 16 977 976 978 980\n",
-      "4336 16 977 976 978 981\n",
-      "4337 32 977 976 991 992\n",
-      "4338 3 977 976 991 992\n",
-      "4339 33 977 976 991 992\n",
-      "4340 3 977 976 991 993\n",
-      "4341 10 976 978 981 982\n",
-      "4342 2 976 991 993 994\n",
-      "4343 3 975 974 976 977\n",
-      "4344 3 975 974 976 978\n",
-      "4345 3 975 974 976 991\n",
-      "4346 16 974 976 978 979\n",
-      "4347 16 974 976 978 980\n",
-      "4348 69 1008 1007 1009 1010\n",
-      "4349 69 1006 1005 1007 1008\n",
-      "4350 69 1006 1005 1007 1009\n",
-      "4351 69 1005 1007 1009 1010\n",
-      "4352 69 1004 1003 1005 1006\n",
-      "4353 69 1004 1003 1005 1007\n",
-      "4354 69 1003 1005 1007 1008\n",
-      "4355 69 1002 1001 1000 1009\n",
-      "4356 69 1002 1001 1003 1004\n",
-      "4357 69 1002 1001 1003 1005\n",
-      "4358 69 1001 1000 1009 1010\n",
-      "4359 69 1001 1003 1005 1006\n",
-      "4360 69 1000 1001 1003 1004\n",
-      "4361 69 1000 1009 1007 1008\n",
-      "4362 16 999 997 995 1011\n",
-      "4363 3 999 997 1000 1001\n",
-      "4364 3 999 997 1000 1009\n",
-      "4365 16 998 997 995 1011\n",
-      "4366 3 998 997 1000 1001\n",
-      "4367 3 998 997 1000 1009\n",
-      "4368 69 997 1000 1001 1002\n",
-      "4369 69 997 1000 1009 1010\n",
-      "4370 16 996 995 997 998\n",
-      "4371 16 996 995 997 999\n",
-      "4372 16 996 995 997 1000\n",
-      "4373 3 996 995 1011 1012\n",
-      "4374 3 996 995 1011 1013\n",
-      "4375 3 994 993 995 996\n",
-      "4376 3 994 993 995 997\n",
-      "4377 3 994 993 995 1011\n",
-      "4378 16 993 995 997 998\n",
-      "4379 16 993 995 997 999\n",
-      "4380 162 20 24 22 23\n",
-      "4381 162 35 39 37 38\n",
-      "4382 162 58 65 67 68\n",
-      "4383 162 63 67 65 66\n",
-      "4384 162 61 65 63 64\n",
-      "4385 162 59 63 61 62\n",
-      "4386 162 58 61 59 60\n",
-      "4387 162 49 53 51 52\n",
-      "4388 162 83 87 85 86\n",
-      "4389 162 102 106 104 105\n",
-      "4390 162 114 118 116 117\n",
-      "4391 162 130 134 132 133\n",
-      "4392 162 149 153 151 152\n",
-      "4393 163 174 177 176 178\n",
-      "4394 162 165 169 167 168\n",
-      "4395 162 179 183 181 182\n",
-      "4396 162 193 197 195 196\n",
-      "4397 162 203 207 205 206\n",
-      "4398 162 213 217 215 216\n",
-      "4399 162 228 232 230 231\n",
-      "4400 162 240 244 242 243\n",
-      "4401 163 290 295 294 296\n",
-      "4402 163 290 292 291 293\n",
-      "4403 163 285 290 288 289\n",
-      "4404 162 273 277 275 276\n",
-      "4405 162 297 301 299 300\n",
-      "4406 162 304 308 306 307\n",
-      "4407 162 320 324 322 323\n",
-      "4408 162 346 350 348 349\n",
-      "4409 162 357 361 359 360\n",
-      "4410 162 367 371 369 370\n",
-      "4411 162 389 393 391 392\n",
-      "4412 163 413 416 415 417\n",
-      "4413 162 404 408 406 407\n",
-      "4414 162 427 431 433 434\n",
-      "4415 163 429 433 431 432\n",
-      "4416 162 428 431 429 430\n",
-      "4417 162 418 422 420 421\n",
-      "4418 162 435 439 437 438\n",
-      "4419 162 454 458 456 457\n",
-      "4420 162 465 469 467 468\n",
-      "4421 162 477 481 479 480\n",
-      "4422 162 492 496 494 495\n",
-      "4423 162 513 520 522 523\n",
-      "4424 162 518 522 520 521\n",
-      "4425 162 516 520 518 519\n",
-      "4426 162 514 518 516 517\n",
-      "4427 162 513 516 514 515\n",
-      "4428 162 504 508 506 507\n",
-      "4429 162 524 528 526 527\n",
-      "4430 162 546 550 548 549\n",
-      "4431 162 556 560 558 559\n",
-      "4432 162 581 588 590 591\n",
-      "4433 162 586 590 588 589\n",
-      "4434 162 584 588 586 587\n",
-      "4435 162 582 586 584 585\n",
-      "4436 162 581 584 582 583\n",
-      "4437 162 572 576 574 575\n",
-      "4438 162 592 596 594 595\n",
-      "4439 162 599 603 601 602\n",
-      "4440 162 616 620 618 619\n",
-      "4441 163 647 652 651 653\n",
-      "4442 163 647 649 648 650\n",
-      "4443 163 642 647 645 646\n",
-      "4444 162 630 634 632 633\n",
-      "4445 162 654 658 656 657\n",
-      "4446 162 665 669 667 668\n",
-      "4447 162 684 691 693 694\n",
-      "4448 162 689 693 691 692\n",
-      "4449 162 687 691 689 690\n",
-      "4450 162 685 689 687 688\n",
-      "4451 162 684 687 685 686\n",
-      "4452 162 675 679 677 678\n",
-      "4453 162 695 699 697 698\n",
-      "4454 163 714 717 716 718\n",
-      "4455 162 705 709 707 708\n",
-      "4456 162 719 723 721 722\n",
-      "4457 162 752 756 754 755\n",
-      "4458 162 790 794 792 793\n",
-      "4459 162 788 792 790 791\n",
-      "4460 162 786 790 788 789\n",
-      "4461 162 785 788 786 787\n",
-      "4462 163 781 785 783 784\n",
-      "4463 162 780 783 781 782\n",
-      "4464 162 771 775 773 774\n",
-      "4465 162 795 799 797 798\n",
-      "4466 163 829 832 831 833\n",
-      "4467 162 817 821 819 820\n",
-      "4468 163 846 849 848 850\n",
-      "4469 162 834 838 836 837\n",
-      "4470 163 860 863 862 864\n",
-      "4471 162 851 855 853 854\n",
-      "4472 162 865 869 867 868\n",
-      "4473 162 884 888 886 887\n",
-      "4474 162 906 910 908 909\n",
-      "4475 162 928 932 930 931\n",
-      "4476 162 943 947 945 946\n",
-      "4477 162 965 969 967 968\n",
-      "4478 162 972 976 974 975\n",
-      "4479 162 1000 1007 1009 1010\n",
-      "4480 162 1005 1009 1007 1008\n",
-      "4481 162 1003 1007 1005 1006\n",
-      "4482 162 1001 1005 1003 1004\n",
-      "4483 162 1000 1003 1001 1002\n",
-      "4484 162 991 995 993 994\n",
-      "\n",
-      "\n",
-      "N H C H H C O H O H H H H S\n"
+      "LAMMPS Description\r\n",
+      "\r\n",
+      "85 atoms\r\n",
+      "86 bonds\r\n",
+      "157 angles\r\n",
+      "364 dihedrals\r\n",
+      "0 impropers\r\n",
+      "\r\n",
+      "11 atom types\r\n",
+      "30 bond types\r\n",
+      "65 angle types\r\n",
+      "84 dihedral types\r\n",
+      "\r\n",
+      "-50.8505723 62.4447601 xlo xhi\r\n",
+      "-32.4876961 80.4339133 ylo yhi\r\n",
+      "-34.146 77.2376008 zlo zhi\r\n",
+      "\r\n",
+      "Masses\r\n",
+      "\r\n",
+      "1 14.01\r\n",
+      "2 1.008\r\n",
+      "3 12.01\r\n",
+      "4 1.008\r\n",
+      "5 1.008\r\n",
+      "6 12.01\r\n",
+      "7 16.0\r\n",
+      "8 1.008\r\n",
+      "9 16.0\r\n",
+      "10 1.008\r\n",
+      "11 1.008\r\n",
+      "\r\n",
+      "Pair Coeffs\r\n",
+      "\r\n",
+      "1 0.169999999918 3.24999852403 0.169999999918 3.24999852403\r\n",
+      "2 0.0157000000042 1.06907846172 0.0157000000042 1.06907846172\r\n",
+      "3 0.109399999916 3.39966950845 0.109399999916 3.39966950845\r\n",
+      "4 0.0157000000627 1.95997717901 0.0157000000627 1.95997717901\r\n",
+      "5 0.0157000000262 2.64953278726 0.0157000000262 2.64953278726\r\n",
+      "6 0.0860000001284 3.39966950794 0.0860000001284 3.39966950794\r\n",
+      "7 0.209999999842 2.95992190164 0.209999999842 2.95992190164\r\n",
+      "8 0.0157000000985 2.47135304264 0.0157000000985 2.47135304264\r\n",
+      "9 0.210400000249 3.06647338746 0.210400000249 3.06647338746\r\n",
+      "10 0 0.0 0 0.0\r\n",
+      "11 0.0150000000642 2.59964245874 0.0150000000642 2.59964245874\r\n",
+      "\r\n",
+      "Bond Coeffs\r\n",
+      "\r\n",
+      "1 570.0 1.229\r\n",
+      "2 490.0 1.335\r\n",
+      "3 340.0 1.09\r\n",
+      "4 340.0 1.09\r\n",
+      "5 310.0 1.526\r\n",
+      "6 340.0 1.09\r\n",
+      "7 310.0 1.526\r\n",
+      "8 340.0 1.09\r\n",
+      "9 310.0 1.526\r\n",
+      "10 317.0 1.522\r\n",
+      "11 434.0 1.01\r\n",
+      "12 367.0 1.471\r\n",
+      "13 656.0 1.25\r\n",
+      "14 317.0 1.522\r\n",
+      "15 310.0 1.526\r\n",
+      "16 340.0 1.09\r\n",
+      "17 434.0 1.01\r\n",
+      "18 337.0 1.449\r\n",
+      "19 553.0 0.96\r\n",
+      "20 340.0 1.09\r\n",
+      "21 320.0 1.41\r\n",
+      "22 310.0 1.526\r\n",
+      "23 367.0 1.08\r\n",
+      "24 469.0 1.4\r\n",
+      "25 317.0 1.51\r\n",
+      "26 310.0 1.526\r\n",
+      "27 656.0 1.25\r\n",
+      "28 310.0 1.526\r\n",
+      "29 340.0 1.09\r\n",
+      "30 337.0 1.449\r\n",
+      "\r\n",
+      "Angle Coeffs\r\n",
+      "\r\n",
+      "1 80.0 122.900052672\r\n",
+      "2 50.0 120.000051429\r\n",
+      "3 50.0 121.900052243\r\n",
+      "4 35.0 109.500046929\r\n",
+      "5 40.0 109.500046929\r\n",
+      "6 50.0 109.500046929\r\n",
+      "7 50.0 109.500046929\r\n",
+      "8 50.0 109.500046929\r\n",
+      "9 35.0 109.500046929\r\n",
+      "10 63.0 111.100047615\r\n",
+      "11 50.0 109.500046929\r\n",
+      "12 40.0 109.500046929\r\n",
+      "13 50.0 109.500046929\r\n",
+      "14 50.0 109.500046929\r\n",
+      "15 50.0 109.500046929\r\n",
+      "16 40.0 109.500046929\r\n",
+      "17 80.0 120.400051601\r\n",
+      "18 70.0 116.600049972\r\n",
+      "19 50.0 109.500046929\r\n",
+      "20 35.0 109.500046929\r\n",
+      "21 50.0 109.500046929\r\n",
+      "22 80.0 111.200047658\r\n",
+      "23 80.0 111.200047658\r\n",
+      "24 80.0 126.000054001\r\n",
+      "25 50.0 109.500046929\r\n",
+      "26 70.0 117.000050143\r\n",
+      "27 50.0 109.500046929\r\n",
+      "28 63.0 111.100047615\r\n",
+      "29 50.0 109.500046929\r\n",
+      "30 50.0 109.500046929\r\n",
+      "31 40.0 109.500046929\r\n",
+      "32 50.0 118.040050474\r\n",
+      "33 50.0 109.500046929\r\n",
+      "34 80.0 109.700047015\r\n",
+      "35 63.0 110.100047186\r\n",
+      "36 50.0 109.500046929\r\n",
+      "37 50.0 109.500046929\r\n",
+      "38 50.0 109.500046929\r\n",
+      "39 63.0 111.100047615\r\n",
+      "40 55.0 108.5000465\r\n",
+      "41 50.0 109.500046929\r\n",
+      "42 50.0 109.500046929\r\n",
+      "43 40.0 109.500046929\r\n",
+      "44 50.0 109.500046929\r\n",
+      "45 80.0 109.700047015\r\n",
+      "46 50.0 121.900052243\r\n",
+      "47 50.0 120.000051429\r\n",
+      "48 63.0 120.000051429\r\n",
+      "49 50.0 109.500046929\r\n",
+      "50 63.0 111.100047615\r\n",
+      "51 70.0 120.000051429\r\n",
+      "52 50.0 109.500046929\r\n",
+      "53 50.0 109.500046929\r\n",
+      "54 63.0 114.000048858\r\n",
+      "55 80.0 109.700047015\r\n",
+      "56 80.0 126.000054001\r\n",
+      "57 70.0 117.000050143\r\n",
+      "58 50.0 109.500046929\r\n",
+      "59 40.0 109.500046929\r\n",
+      "60 50.0 109.500046929\r\n",
+      "61 35.0 109.500046929\r\n",
+      "62 50.0 118.000050572\r\n",
+      "63 40.0 109.500046929\r\n",
+      "64 50.0 109.500046929\r\n",
+      "65 80.0 109.700047015\r\n",
+      "\r\n",
+      "Dihedral Coeffs\r\n",
+      "\r\n",
+      "1 2.0 1 1\r\n",
+      "2 2.5 -1 2\r\n",
+      "3 0.0 1 2\r\n",
+      "4 1.8 1 2\r\n",
+      "5 0.8 1 3\r\n",
+      "6 0.0 1 4\r\n",
+      "7 0.0 1 1\r\n",
+      "8 0.27 1 2\r\n",
+      "9 0.42 1 3\r\n",
+      "10 0.16 1 3\r\n",
+      "11 0.15 1 3\r\n",
+      "12 0.706 1 1\r\n",
+      "13 0.62 -1 2\r\n",
+      "14 0.144 1 3\r\n",
+      "15 0.19 1 4\r\n",
+      "16 0.155555556 1 3\r\n",
+      "17 0.2 1 1\r\n",
+      "18 0.2 1 2\r\n",
+      "19 0.4 1 3\r\n",
+      "20 0.379 1 1\r\n",
+      "21 0.027 -1 2\r\n",
+      "22 0.142 1 3\r\n",
+      "23 0.179 1 4\r\n",
+      "24 0.098 1 1\r\n",
+      "25 0.259 -1 2\r\n",
+      "26 0.073 1 4\r\n",
+      "27 0.421 -1 1\r\n",
+      "28 0.393 -1 2\r\n",
+      "29 0.145 1 4\r\n",
+      "30 0.39 -1 2\r\n",
+      "31 0.064 1 4\r\n",
+      "32 0.8 1 1\r\n",
+      "33 0.08 -1 3\r\n",
+      "34 1.367 -1 1\r\n",
+      "35 0.222 -1 2\r\n",
+      "36 0.608 -1 3\r\n",
+      "37 0.056 -1 4\r\n",
+      "38 0.1 -1 1\r\n",
+      "39 0.184 -1 2\r\n",
+      "40 0.078 1 4\r\n",
+      "41 0.45 -1 1\r\n",
+      "42 1.58 -1 2\r\n",
+      "43 0.55 -1 3\r\n",
+      "44 0.697 -1 1\r\n",
+      "45 0.119 -1 2\r\n",
+      "46 0.315 1 3\r\n",
+      "47 0.156 1 4\r\n",
+      "48 0.25 1 1\r\n",
+      "49 0.0 1 3\r\n",
+      "50 0.406 -1 1\r\n",
+      "51 0.289 -1 2\r\n",
+      "52 0.148 1 3\r\n",
+      "53 0.112 1 4\r\n",
+      "54 0.643 1 1\r\n",
+      "55 0.079 -1 2\r\n",
+      "56 0.236 1 3\r\n",
+      "57 0.048 1 4\r\n",
+      "58 0.166666667 1 3\r\n",
+      "59 0.006 -1 1\r\n",
+      "60 0.251 1 2\r\n",
+      "61 0.013 1 4\r\n",
+      "62 0.337 1 1\r\n",
+      "63 0.216 -1 2\r\n",
+      "64 0.001 -1 4\r\n",
+      "65 0.674 1 1\r\n",
+      "66 0.006 1 2\r\n",
+      "67 0.095 1 4\r\n",
+      "68 2.0 1 2\r\n",
+      "69 3.625 -1 2\r\n",
+      "70 0.055 1 1\r\n",
+      "71 0.469 -1 2\r\n",
+      "72 0.192 1 3\r\n",
+      "73 0.012 -1 4\r\n",
+      "74 0.069 -1 2\r\n",
+      "75 0.048 -1 4\r\n",
+      "76 0.012 -1 1\r\n",
+      "77 0.29 -1 2\r\n",
+      "78 0.007 -1 4\r\n",
+      "79 0.2 -1 1\r\n",
+      "80 0.25 -1 2\r\n",
+      "81 0.18 1 3\r\n",
+      "82 10.5 -1 2\r\n",
+      "83 1.1 -1 2\r\n",
+      "84 1.0 -1 2\r\n",
+      "\r\n",
+      "Atoms\r\n",
+      "\r\n",
+      "1 1 1 0.101 10.367 29.903 18.753 0 0 0\r\n",
+      "2 1 2 0.2148 9.6081971 30.4339133 19.1560511 0 0 0\r\n",
+      "3 1 2 0.2148 10.3127893 29.9718557 17.7468089 0 0 0\r\n",
+      "4 1 2 0.2148 11.2230581 30.1465171 19.2304553 0 0 0\r\n",
+      "5 1 3 0.0104 10.139 28.458 19.063 0 0 0\r\n",
+      "6 1 4 0.1053 10.0578815 27.8839437 18.1399733 0 0 0\r\n",
+      "7 1 3 -0.0244 11.32 27.909 19.881 0 0 0\r\n",
+      "8 1 5 0.0256 12.161578 28.2321079 19.2682627 0 0 0\r\n",
+      "9 1 5 0.0256 11.3068406 28.4799489 20.8094095 0 0 0\r\n",
+      "10 1 3 0.3421 11.465 26.413 20.202 0 0 0\r\n",
+      "11 1 5 -0.038 12.4447601 26.2387629 20.646761 0 0 0\r\n",
+      "12 1 3 -0.4106 10.381 25.97 21.174 0 0 0\r\n",
+      "13 1 5 0.098 9.4008932 26.1435106 20.7297213 0 0 0\r\n",
+      "14 1 5 0.098 10.4983347 24.9082035 21.3906138 0 0 0\r\n",
+      "15 1 5 0.098 10.4662804 26.5405484 22.0988255 0 0 0\r\n",
+      "16 1 3 -0.4104 11.411 25.6 18.911 0 0 0\r\n",
+      "17 1 5 0.098 12.2236515 25.9077186 18.252968 0 0 0\r\n",
+      "18 1 5 0.098 11.5142151 24.5401743 19.143846 0 0 0\r\n",
+      "19 1 5 0.098 10.4565229 25.7708032 18.4131056 0 0 0\r\n",
+      "20 1 6 0.612300000549 8.825 28.264 19.831 0 0 0\r\n",
+      "21 1 7 -0.571300000549 8.609 28.856 20.898 0 0 0\r\n",
+      "22 2 1 -0.5163 7.938 27.442 19.282 0 0 0\r\n",
+      "23 2 2 0.2936 8.112188 27.0129203 18.3844208 0 0 0\r\n",
+      "24 2 3 0.0397 6.67 27.173 19.94 0 0 0\r\n",
+      "25 2 8 0.1105 6.4576124 27.949937 20.6744111 0 0 0\r\n",
+      "26 2 3 0.056 5.536 27.153 18.905 0 0 0\r\n",
+      "27 2 5 -0.0173 5.7610083 26.360864 18.1908634 0 0 0\r\n",
+      "28 2 5 -0.0173 4.6149949 26.9120552 19.4358438 0 0 0\r\n",
+      "29 2 3 0.0136 5.362 28.483 18.156 0 0 0\r\n",
+      "30 2 5 -0.0425 5.0252173 29.2298095 18.874995 0 0 0\r\n",
+      "31 2 5 -0.0425 6.3434803 28.7638404 17.7739997 0 0 0\r\n",
+      "32 2 6 0.805399998902 4.373 28.407 17.004 0 0 0\r\n",
+      "33 2 7 -0.818799997805 3.201 28.052 17.242 0 0 0\r\n",
+      "34 2 7 -0.818799997805 4.769 28.715 15.854 0 0 0\r\n",
+      "35 2 6 0.5366 6.745 25.834 20.688 0 0 0\r\n",
+      "36 2 7 -0.581900001646 7.26 24.832 20.172 0 0 0\r\n",
+      "37 3 1 -0.4157 6.262 25.826 21.924 0 0 0\r\n",
+      "38 3 2 0.2719 5.8859985 26.666739 22.3385842 0 0 0\r\n",
+      "39 3 3 -0.0389 6.251 24.597 22.717 0 0 0\r\n",
+      "40 3 8 0.1007 6.8345393 23.8314885 22.2055576 0 0 0\r\n",
+      "41 3 3 0.3654 6.835 24.805 24.111 0 0 0\r\n",
+      "42 3 8 0.0043 6.7086407 23.8891447 24.6883584 0 0 0\r\n",
+      "43 3 3 -0.2438 8.31 25.148 24.024 0 0 0\r\n",
+      "44 3 5 0.0642 8.4371258 26.0640615 23.4471378 0 0 0\r\n",
+      "45 3 5 0.0642 8.7096883 25.292861 25.0276751 0 0 0\r\n",
+      "46 3 5 0.0642 8.8446185 24.3339054 23.5345782 0 0 0\r\n",
+      "47 3 9 -0.676099998354 6.134 25.868 24.757 0 0 0\r\n",
+      "48 3 10 0.4102 6.497263 26.0036624 25.6352005 0 0 0\r\n",
+      "49 3 6 0.597300000549 4.81 24.135 22.868 0 0 0\r\n",
+      "50 3 7 -0.567900001646 3.882 24.944 22.86 0 0 0\r\n",
+      "51 4 1 -0.4157 4.627 22.826 23.001 0 0 0\r\n",
+      "52 4 2 0.2719 5.4239262 22.2055117 22.9994908 0 0 0\r\n",
+      "53 4 3 -0.0024 3.301 22.245 23.141 0 0 0\r\n",
+      "54 4 8 0.0978 2.5904904 23.0037029 23.4690933 0 0 0\r\n",
+      "55 4 3 -0.0343 2.836 21.69 21.793 0 0 0\r\n",
+      "56 4 5 0.0295 3.6122523 21.0091682 21.4437154 0 0 0\r\n",
+      "57 4 5 0.0295 1.8842852 21.1608645 21.8415253 0 0 0\r\n",
+      "58 4 6 0.0118 2.686 22.748 20.738 0 0 0\r\n",
+      "59 4 6 -0.1256 3.776 23.144 19.973 0 0 0\r\n",
+      "60 4 11 0.133 4.7281356 22.6271827 20.0931566 0 0 0\r\n",
+      "61 4 6 -0.1704 3.661 24.194 19.056 0 0 0\r\n",
+      "62 4 11 0.143 4.5218755 24.4995216 18.4613148 0 0 0\r\n",
+      "63 4 6 -0.1072 2.441 24.85 18.904 0 0 0\r\n",
+      "64 4 11 0.1297 2.3487737 25.6700563 18.1918891 0 0 0\r\n",
+      "65 4 6 -0.1704 1.339 24.458 19.662 0 0 0\r\n",
+      "66 4 11 0.143 0.3814516 24.9657252 19.5461713 0 0 0\r\n",
+      "67 4 6 -0.1256 1.467 23.407 20.575 0 0 0\r\n",
+      "68 4 11 0.133 0.6086692 23.0938449 21.1693922 0 0 0\r\n",
+      "69 4 6 0.597300000549 3.342 21.129 24.166 0 0 0\r\n",
+      "70 4 7 -0.567900001646 4.404 20.554 24.413 0 0 0\r\n",
+      "71 5 1 -0.2802 2.195 20.816 24.794 0 0 0\r\n",
+      "72 5 3 0.0434 0.893 21.496 24.682 0 0 0\r\n",
+      "73 5 8 0.0331 0.349422 21.1242394 23.813428 0 0 0\r\n",
+      "74 5 8 0.0331 1.0391313 22.5718299 24.5853842 0 0 0\r\n",
+      "75 5 3 0.0466 0.234 21.122 25.978 0 0 0\r\n",
+      "76 5 5 0.0172 -0.8505723 21.1829188 25.8880507 0 0 0\r\n",
+      "77 5 5 0.0172 0.5688803 21.7783279 26.7812374 0 0 0\r\n",
+      "78 5 3 -0.0543 0.686 19.71 26.216 0 0 0\r\n",
+      "79 5 5 0.0381 0.1199255 19.0616843 25.5471611 0 0 0\r\n",
+      "80 5 5 0.0381 0.6020643 19.3393435 27.2376008 0 0 0\r\n",
+      "81 5 3 -0.1336 2.151 19.74 25.792 0 0 0\r\n",
+      "82 5 8 0.0776 2.8356578 19.9799578 26.6054877 0 0 0\r\n",
+      "83 5 6 0.663099998354 2.559 18.416 25.16 0 0 0\r\n",
+      "84 5 7 -0.769699999451 2.32 18.174 23.964 0 0 0\r\n",
+      "85 5 7 -0.769699999451 3.0244659 17.5123039 25.8507371 0 0 0\r\n",
+      "\r\n",
+      "Velocities\r\n",
+      "\r\n",
+      "1 0.0 0.0 0.0\r\n",
+      "2 0.0 0.0 0.0\r\n",
+      "3 0.0 0.0 0.0\r\n",
+      "4 0.0 0.0 0.0\r\n",
+      "5 0.0 0.0 0.0\r\n",
+      "6 0.0 0.0 0.0\r\n",
+      "7 0.0 0.0 0.0\r\n",
+      "8 0.0 0.0 0.0\r\n",
+      "9 0.0 0.0 0.0\r\n",
+      "10 0.0 0.0 0.0\r\n",
+      "11 0.0 0.0 0.0\r\n",
+      "12 0.0 0.0 0.0\r\n",
+      "13 0.0 0.0 0.0\r\n",
+      "14 0.0 0.0 0.0\r\n",
+      "15 0.0 0.0 0.0\r\n",
+      "16 0.0 0.0 0.0\r\n",
+      "17 0.0 0.0 0.0\r\n",
+      "18 0.0 0.0 0.0\r\n",
+      "19 0.0 0.0 0.0\r\n",
+      "20 0.0 0.0 0.0\r\n",
+      "21 0.0 0.0 0.0\r\n",
+      "22 0.0 0.0 0.0\r\n",
+      "23 0.0 0.0 0.0\r\n",
+      "24 0.0 0.0 0.0\r\n",
+      "25 0.0 0.0 0.0\r\n",
+      "26 0.0 0.0 0.0\r\n",
+      "27 0.0 0.0 0.0\r\n",
+      "28 0.0 0.0 0.0\r\n",
+      "29 0.0 0.0 0.0\r\n",
+      "30 0.0 0.0 0.0\r\n",
+      "31 0.0 0.0 0.0\r\n",
+      "32 0.0 0.0 0.0\r\n",
+      "33 0.0 0.0 0.0\r\n",
+      "34 0.0 0.0 0.0\r\n",
+      "35 0.0 0.0 0.0\r\n",
+      "36 0.0 0.0 0.0\r\n",
+      "37 0.0 0.0 0.0\r\n",
+      "38 0.0 0.0 0.0\r\n",
+      "39 0.0 0.0 0.0\r\n",
+      "40 0.0 0.0 0.0\r\n",
+      "41 0.0 0.0 0.0\r\n",
+      "42 0.0 0.0 0.0\r\n",
+      "43 0.0 0.0 0.0\r\n",
+      "44 0.0 0.0 0.0\r\n",
+      "45 0.0 0.0 0.0\r\n",
+      "46 0.0 0.0 0.0\r\n",
+      "47 0.0 0.0 0.0\r\n",
+      "48 0.0 0.0 0.0\r\n",
+      "49 0.0 0.0 0.0\r\n",
+      "50 0.0 0.0 0.0\r\n",
+      "51 0.0 0.0 0.0\r\n",
+      "52 0.0 0.0 0.0\r\n",
+      "53 0.0 0.0 0.0\r\n",
+      "54 0.0 0.0 0.0\r\n",
+      "55 0.0 0.0 0.0\r\n",
+      "56 0.0 0.0 0.0\r\n",
+      "57 0.0 0.0 0.0\r\n",
+      "58 0.0 0.0 0.0\r\n",
+      "59 0.0 0.0 0.0\r\n",
+      "60 0.0 0.0 0.0\r\n",
+      "61 0.0 0.0 0.0\r\n",
+      "62 0.0 0.0 0.0\r\n",
+      "63 0.0 0.0 0.0\r\n",
+      "64 0.0 0.0 0.0\r\n",
+      "65 0.0 0.0 0.0\r\n",
+      "66 0.0 0.0 0.0\r\n",
+      "67 0.0 0.0 0.0\r\n",
+      "68 0.0 0.0 0.0\r\n",
+      "69 0.0 0.0 0.0\r\n",
+      "70 0.0 0.0 0.0\r\n",
+      "71 0.0 0.0 0.0\r\n",
+      "72 0.0 0.0 0.0\r\n",
+      "73 0.0 0.0 0.0\r\n",
+      "74 0.0 0.0 0.0\r\n",
+      "75 0.0 0.0 0.0\r\n",
+      "76 0.0 0.0 0.0\r\n",
+      "77 0.0 0.0 0.0\r\n",
+      "78 0.0 0.0 0.0\r\n",
+      "79 0.0 0.0 0.0\r\n",
+      "80 0.0 0.0 0.0\r\n",
+      "81 0.0 0.0 0.0\r\n",
+      "82 0.0 0.0 0.0\r\n",
+      "83 0.0 0.0 0.0\r\n",
+      "84 0.0 0.0 0.0\r\n",
+      "85 0.0 0.0 0.0\r\n",
+      "\r\n",
+      "Bonds\r\n",
+      "\r\n",
+      "1 1 20 21\r\n",
+      "2 2 20 22\r\n",
+      "3 5 10 12\r\n",
+      "4 5 10 16\r\n",
+      "5 7 7 10\r\n",
+      "6 9 5 7\r\n",
+      "7 10 5 20\r\n",
+      "8 12 1 5\r\n",
+      "9 1 35 36\r\n",
+      "10 2 35 37\r\n",
+      "11 13 32 33\r\n",
+      "12 13 32 34\r\n",
+      "13 14 29 32\r\n",
+      "14 15 26 29\r\n",
+      "15 9 24 26\r\n",
+      "16 10 24 35\r\n",
+      "17 18 22 24\r\n",
+      "18 1 49 50\r\n",
+      "19 2 49 51\r\n",
+      "20 5 41 43\r\n",
+      "21 21 41 47\r\n",
+      "22 22 39 41\r\n",
+      "23 10 39 49\r\n",
+      "24 18 37 39\r\n",
+      "25 1 69 70\r\n",
+      "26 2 69 71\r\n",
+      "27 24 65 67\r\n",
+      "28 24 63 65\r\n",
+      "29 24 61 63\r\n",
+      "30 24 59 61\r\n",
+      "31 24 58 59\r\n",
+      "32 24 58 67\r\n",
+      "33 25 55 58\r\n",
+      "34 26 53 55\r\n",
+      "35 10 53 69\r\n",
+      "36 18 51 53\r\n",
+      "37 27 83 84\r\n",
+      "38 27 83 85\r\n",
+      "39 10 81 83\r\n",
+      "40 26 78 81\r\n",
+      "41 28 75 78\r\n",
+      "42 28 72 75\r\n",
+      "43 30 71 72\r\n",
+      "44 18 71 81\r\n",
+      "45 3 16 17\r\n",
+      "46 3 16 18\r\n",
+      "47 3 16 19\r\n",
+      "48 3 12 13\r\n",
+      "49 3 12 14\r\n",
+      "50 3 12 15\r\n",
+      "51 4 10 11\r\n",
+      "52 6 7 8\r\n",
+      "53 6 7 9\r\n",
+      "54 8 5 6\r\n",
+      "55 11 1 2\r\n",
+      "56 11 1 3\r\n",
+      "57 11 1 4\r\n",
+      "58 6 29 30\r\n",
+      "59 6 29 31\r\n",
+      "60 6 26 27\r\n",
+      "61 6 26 28\r\n",
+      "62 16 24 25\r\n",
+      "63 17 22 23\r\n",
+      "64 19 47 48\r\n",
+      "65 3 43 44\r\n",
+      "66 3 43 45\r\n",
+      "67 3 43 46\r\n",
+      "68 20 41 42\r\n",
+      "69 16 39 40\r\n",
+      "70 17 37 38\r\n",
+      "71 23 67 68\r\n",
+      "72 23 65 66\r\n",
+      "73 23 63 64\r\n",
+      "74 23 61 62\r\n",
+      "75 23 59 60\r\n",
+      "76 3 55 56\r\n",
+      "77 3 55 57\r\n",
+      "78 16 53 54\r\n",
+      "79 17 51 52\r\n",
+      "80 16 81 82\r\n",
+      "81 3 78 79\r\n",
+      "82 3 78 80\r\n",
+      "83 3 75 76\r\n",
+      "84 3 75 77\r\n",
+      "85 29 72 73\r\n",
+      "86 29 72 74\r\n",
+      "\r\n",
+      "Angles\r\n",
+      "\r\n",
+      "1 1 21 20 22\r\n",
+      "2 3 20 22 24\r\n",
+      "3 5 12 10 16\r\n",
+      "4 10 7 5 20\r\n",
+      "5 12 7 10 12\r\n",
+      "6 12 7 10 16\r\n",
+      "7 16 5 7 10\r\n",
+      "8 17 5 20 21\r\n",
+      "9 18 5 20 22\r\n",
+      "10 22 1 5 7\r\n",
+      "11 23 1 5 20\r\n",
+      "12 1 36 35 37\r\n",
+      "13 3 35 37 39\r\n",
+      "14 24 33 32 34\r\n",
+      "15 26 29 32 33\r\n",
+      "16 26 29 32 34\r\n",
+      "17 10 26 24 35\r\n",
+      "18 28 26 29 32\r\n",
+      "19 31 24 26 29\r\n",
+      "20 17 24 35 36\r\n",
+      "21 18 24 35 37\r\n",
+      "22 34 22 24 26\r\n",
+      "23 35 22 24 35\r\n",
+      "24 1 50 49 51\r\n",
+      "25 3 49 51 53\r\n",
+      "26 36 43 41 47\r\n",
+      "27 39 41 39 49\r\n",
+      "28 43 39 41 43\r\n",
+      "29 44 39 41 47\r\n",
+      "30 17 39 49 50\r\n",
+      "31 18 39 49 51\r\n",
+      "32 45 37 39 41\r\n",
+      "33 35 37 39 49\r\n",
+      "34 1 70 69 71\r\n",
+      "35 46 69 71 72\r\n",
+      "36 3 69 71 81\r\n",
+      "37 48 63 65 67\r\n",
+      "38 48 61 63 65\r\n",
+      "39 48 59 58 67\r\n",
+      "40 48 59 61 63\r\n",
+      "41 48 58 59 61\r\n",
+      "42 48 58 67 65\r\n",
+      "43 50 55 53 69\r\n",
+      "44 51 55 58 59\r\n",
+      "45 51 55 58 67\r\n",
+      "46 54 53 55 58\r\n",
+      "47 17 53 69 70\r\n",
+      "48 18 53 69 71\r\n",
+      "49 55 51 53 55\r\n",
+      "50 35 51 53 69\r\n",
+      "51 56 84 83 85\r\n",
+      "52 57 81 83 84\r\n",
+      "53 57 81 83 85\r\n",
+      "54 50 78 81 83\r\n",
+      "55 59 75 78 81\r\n",
+      "56 62 72 71 81\r\n",
+      "57 63 72 75 78\r\n",
+      "58 65 71 72 75\r\n",
+      "59 55 71 81 78\r\n",
+      "60 35 71 81 83\r\n",
+      "61 2 20 22 23\r\n",
+      "62 4 18 16 19\r\n",
+      "63 4 17 16 18\r\n",
+      "64 4 17 16 19\r\n",
+      "65 4 14 12 15\r\n",
+      "66 4 13 12 14\r\n",
+      "67 4 13 12 15\r\n",
+      "68 6 11 10 12\r\n",
+      "69 6 11 10 16\r\n",
+      "70 7 10 12 13\r\n",
+      "71 7 10 12 14\r\n",
+      "72 7 10 12 15\r\n",
+      "73 7 10 16 17\r\n",
+      "74 7 10 16 18\r\n",
+      "75 7 10 16 19\r\n",
+      "76 8 9 7 10\r\n",
+      "77 9 8 7 9\r\n",
+      "78 8 8 7 10\r\n",
+      "79 11 7 10 11\r\n",
+      "80 13 6 5 7\r\n",
+      "81 14 6 5 20\r\n",
+      "82 15 5 7 8\r\n",
+      "83 15 5 7 9\r\n",
+      "84 19 4 1 5\r\n",
+      "85 20 3 1 4\r\n",
+      "86 19 3 1 5\r\n",
+      "87 20 2 1 3\r\n",
+      "88 20 2 1 4\r\n",
+      "89 19 2 1 5\r\n",
+      "90 21 1 5 6\r\n",
+      "91 2 35 37 38\r\n",
+      "92 25 31 29 32\r\n",
+      "93 9 30 29 31\r\n",
+      "94 25 30 29 32\r\n",
+      "95 27 28 26 29\r\n",
+      "96 9 27 26 28\r\n",
+      "97 27 27 26 29\r\n",
+      "98 27 26 29 30\r\n",
+      "99 27 26 29 31\r\n",
+      "100 29 25 24 26\r\n",
+      "101 30 25 24 35\r\n",
+      "102 15 24 26 27\r\n",
+      "103 15 24 26 28\r\n",
+      "104 32 23 22 24\r\n",
+      "105 33 22 24 25\r\n",
+      "106 2 49 51 52\r\n",
+      "107 4 45 43 46\r\n",
+      "108 4 44 43 45\r\n",
+      "109 4 44 43 46\r\n",
+      "110 37 42 41 43\r\n",
+      "111 38 42 41 47\r\n",
+      "112 7 41 43 44\r\n",
+      "113 7 41 43 45\r\n",
+      "114 7 41 43 46\r\n",
+      "115 40 41 47 48\r\n",
+      "116 41 40 39 41\r\n",
+      "117 30 40 39 49\r\n",
+      "118 42 39 41 42\r\n",
+      "119 32 38 37 39\r\n",
+      "120 33 37 39 40\r\n",
+      "121 47 66 65 67\r\n",
+      "122 47 65 67 68\r\n",
+      "123 47 64 63 65\r\n",
+      "124 47 63 65 66\r\n",
+      "125 47 62 61 63\r\n",
+      "126 47 61 63 64\r\n",
+      "127 47 60 59 61\r\n",
+      "128 47 59 61 62\r\n",
+      "129 47 58 59 60\r\n",
+      "130 47 58 67 68\r\n",
+      "131 49 57 55 58\r\n",
+      "132 4 56 55 57\r\n",
+      "133 49 56 55 58\r\n",
+      "134 52 54 53 55\r\n",
+      "135 30 54 53 69\r\n",
+      "136 53 53 55 56\r\n",
+      "137 53 53 55 57\r\n",
+      "138 32 52 51 53\r\n",
+      "139 33 51 53 54\r\n",
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+      "155 64 71 72 73\r\n",
+      "156 64 71 72 74\r\n",
+      "157 33 71 81 82\r\n",
+      "\r\n",
+      "Dihedrals\r\n",
+      "\r\n",
+      "1 2 21 20 22 24\r\n",
+      "2 1 20 22 24 26\r\n",
+      "3 4 20 22 24 26\r\n",
+      "4 5 20 22 24 26\r\n",
+      "5 6 20 22 24 26\r\n",
+      "6 7 20 22 24 35\r\n",
+      "7 8 20 22 24 35\r\n",
+      "8 9 20 22 24 35\r\n",
+      "9 6 20 22 24 35\r\n",
+      "10 12 10 7 5 20\r\n",
+      "11 13 10 7 5 20\r\n",
+      "12 14 10 7 5 20\r\n",
+      "13 15 10 7 5 20\r\n",
+      "14 3 7 5 20 21\r\n",
+      "15 17 7 5 20 22\r\n",
+      "16 18 7 5 20 22\r\n",
+      "17 19 7 5 20 22\r\n",
+      "18 6 7 5 20 22\r\n",
+      "19 20 5 7 10 12\r\n",
+      "20 21 5 7 10 12\r\n",
+      "21 22 5 7 10 12\r\n",
+      "22 23 5 7 10 12\r\n",
+      "23 20 5 7 10 16\r\n",
+      "24 21 5 7 10 16\r\n",
+      "25 22 5 7 10 16\r\n",
+      "26 23 5 7 10 16\r\n",
+      "27 2 5 20 22 24\r\n",
+      "28 24 1 5 7 10\r\n",
+      "29 25 1 5 7 10\r\n",
+      "30 14 1 5 7 10\r\n",
+      "31 26 1 5 7 10\r\n",
+      "32 3 1 5 20 21\r\n",
+      "33 3 1 5 20 22\r\n",
+      "34 2 36 35 37 39\r\n",
+      "35 1 35 37 39 41\r\n",
+      "36 4 35 37 39 41\r\n",
+      "37 5 35 37 39 41\r\n",
+      "38 6 35 37 39 41\r\n",
+      "39 7 35 37 39 49\r\n",
+      "40 8 35 37 39 49\r\n",
+      "41 9 35 37 39 49\r\n",
+      "42 6 35 37 39 49\r\n",
+      "43 27 29 26 24 35\r\n",
+      "44 28 29 26 24 35\r\n",
+      "45 14 29 26 24 35\r\n",
+      "46 29 29 26 24 35\r\n",
+      "47 3 26 24 35 36\r\n",
+      "48 17 26 24 35 37\r\n",
+      "49 18 26 24 35 37\r\n",
+      "50 19 26 24 35 37\r\n",
+      "51 6 26 24 35 37\r\n",
+      "52 30 26 29 32 33\r\n",
+      "53 31 26 29 32 33\r\n",
+      "54 30 26 29 32 34\r\n",
+      "55 31 26 29 32 34\r\n",
+      "56 34 24 26 29 32\r\n",
+      "57 35 24 26 29 32\r\n",
+      "58 36 24 26 29 32\r\n",
+      "59 37 24 26 29 32\r\n",
+      "60 2 24 35 37 39\r\n",
+      "61 38 22 24 26 29\r\n",
+      "62 39 22 24 26 29\r\n",
+      "63 14 22 24 26 29\r\n",
+      "64 40 22 24 26 29\r\n",
+      "65 3 22 24 35 36\r\n",
+      "66 41 22 24 35 37\r\n",
+      "67 42 22 24 35 37\r\n",
+      "68 43 22 24 35 37\r\n",
+      "69 6 22 24 35 37\r\n",
+      "70 2 50 49 51 53\r\n",
+      "71 1 49 51 53 55\r\n",
+      "72 4 49 51 53 55\r\n",
+      "73 5 49 51 53 55\r\n",
+      "74 6 49 51 53 55\r\n",
+      "75 7 49 51 53 69\r\n",
+      "76 8 49 51 53 69\r\n",
+      "77 9 49 51 53 69\r\n",
+      "78 6 49 51 53 69\r\n",
+      "79 44 47 41 39 49\r\n",
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+      "83 50 43 41 39 49\r\n",
+      "84 51 43 41 39 49\r\n",
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+      "86 53 43 41 39 49\r\n",
+      "87 3 41 39 49 50\r\n",
+      "88 17 41 39 49 51\r\n",
+      "89 18 41 39 49 51\r\n",
+      "90 19 41 39 49 51\r\n",
+      "91 6 41 39 49 51\r\n",
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+      "105 6 37 39 49 51\r\n",
+      "106 2 70 69 71 72\r\n",
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+      "110 19 69 71 72 75\r\n",
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+      "116 7 69 71 81 83\r\n",
+      "117 8 69 71 81 83\r\n",
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+      "119 6 69 71 81 83\r\n",
+      "120 69 61 59 58 67\r\n",
+      "121 69 61 63 65 67\r\n",
+      "122 69 59 58 67 65\r\n",
+      "123 69 59 61 63 65\r\n",
+      "124 70 58 55 53 69\r\n",
+      "125 71 58 55 53 69\r\n",
+      "126 72 58 55 53 69\r\n",
+      "127 73 58 55 53 69\r\n",
+      "128 69 58 59 61 63\r\n",
+      "129 69 58 67 65 63\r\n",
+      "130 3 55 53 69 70\r\n",
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+      "154 43 51 53 69 71\r\n",
+      "155 6 51 53 69 71\r\n",
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+      "158 3 75 72 71 81\r\n",
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+      "169 82 5 22 20 21\r\n",
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+      "172 82 39 51 49 50\r\n",
+      "173 82 53 71 69 70\r\n",
+      "174 83 59 67 58 55\r\n",
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+      "176 84 69 72 71 81\r\n",
+      "177 1 21 20 22 23\r\n",
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+      "179 3 20 22 24 25\r\n",
+      "180 10 15 12 10 16\r\n",
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+      "183 10 12 10 16 17\r\n",
+      "184 10 12 10 16 18\r\n",
+      "185 10 12 10 16 19\r\n",
+      "186 11 11 10 12 13\r\n",
+      "187 11 11 10 12 14\r\n",
+      "188 11 11 10 12 15\r\n",
+      "189 11 11 10 16 17\r\n",
+      "190 11 11 10 16 18\r\n",
+      "191 11 11 10 16 19\r\n",
+      "192 16 9 7 5 20\r\n",
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+      "220 16 2 1 5 7\r\n",
+      "221 16 2 1 5 20\r\n",
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+      "223 16 1 5 7 9\r\n",
+      "224 1 36 35 37 38\r\n",
+      "225 2 36 35 37 38\r\n",
+      "226 3 35 37 39 40\r\n",
+      "227 3 31 29 32 33\r\n",
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+      "231 16 28 26 24 35\r\n",
+      "232 11 28 26 29 30\r\n",
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+      "234 16 28 26 29 32\r\n",
+      "235 16 27 26 24 35\r\n",
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+      "253 16 22 24 26 28\r\n",
+      "254 1 50 49 51 52\r\n",
+      "255 2 50 49 51 52\r\n",
+      "256 3 49 51 53 54\r\n",
+      "257 48 46 43 41 47\r\n",
+      "258 49 46 43 41 47\r\n",
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+      "268 16 42 41 43 44\r\n",
+      "269 16 42 41 43 45\r\n",
+      "270 16 42 41 43 46\r\n",
+      "271 58 42 41 47 48\r\n",
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+      "273 16 40 39 41 43\r\n",
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+      "276 32 40 39 49 50\r\n",
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+      "286 61 39 41 47 48\r\n",
+      "287 2 39 49 51 52\r\n",
+      "288 3 38 37 39 40\r\n",
+      "289 3 38 37 39 41\r\n",
+      "290 3 38 37 39 49\r\n",
+      "291 16 37 39 41 42\r\n",
+      "292 3 69 71 72 73\r\n",
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+      "320 32 54 53 69 70\r\n",
+      "321 3 54 53 69 70\r\n",
+      "322 33 54 53 69 70\r\n",
+      "323 3 54 53 69 71\r\n",
+      "324 3 52 51 53 54\r\n",
+      "325 3 52 51 53 55\r\n",
+      "326 3 52 51 53 69\r\n",
+      "327 16 51 53 55 56\r\n",
+      "328 16 51 53 55 57\r\n",
+      "329 3 82 81 83 84\r\n",
+      "330 3 82 81 83 85\r\n",
+      "331 16 80 78 81 82\r\n",
+      "332 16 80 78 81 83\r\n",
+      "333 16 79 78 81 82\r\n",
+      "334 16 79 78 81 83\r\n",
+      "335 11 77 75 78 79\r\n",
+      "336 11 77 75 78 80\r\n",
+      "337 10 77 75 78 81\r\n",
+      "338 11 76 75 78 79\r\n",
+      "339 11 76 75 78 80\r\n",
+      "340 10 76 75 78 81\r\n",
+      "341 16 75 78 81 82\r\n",
+      "342 3 74 72 71 81\r\n",
+      "343 16 74 72 75 76\r\n",
+      "344 16 74 72 75 77\r\n",
+      "345 16 74 72 75 78\r\n",
+      "346 3 73 72 71 81\r\n",
+      "347 16 73 72 75 76\r\n",
+      "348 16 73 72 75 77\r\n",
+      "349 16 73 72 75 78\r\n",
+      "350 3 72 71 81 82\r\n",
+      "351 10 72 75 78 79\r\n",
+      "352 10 72 75 78 80\r\n",
+      "353 16 71 72 75 76\r\n",
+      "354 16 71 72 75 77\r\n",
+      "355 16 71 81 78 79\r\n",
+      "356 16 71 81 78 80\r\n",
+      "357 83 20 24 22 23\r\n",
+      "358 83 35 39 37 38\r\n",
+      "359 83 58 65 67 68\r\n",
+      "360 83 63 67 65 66\r\n",
+      "361 83 61 65 63 64\r\n",
+      "362 83 59 63 61 62\r\n",
+      "363 83 58 61 59 60\r\n",
+      "364 83 49 53 51 52\r\n",
+      "\r\n",
+      "\n"
      ]
     }
    ],
    "source": [
-    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[657])\n",
+    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[57])\n",
     "mdmol.calculate()\n",
     "mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
     "                     temperature=300.0*u.kelvin, frame_interval=40.0*u.fs)"
@@ -10011,7 +1325,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 15,
    "metadata": {
     "collapsed": true
    },
@@ -10042,22 +1356,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 16,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "6baf80ec8da14f4ab86767320b0af9c6"
+       "model_id": "4fbb5a36f93e498e83e1a22eefa8232a"
       }
      },
      "metadata": {},
@@ -10072,18 +1379,20 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 17,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
     {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "[0.56855763313609475, 0.56855763313609475, -0.56855763313609475]\n",
-      "Done - integrated \"Molecule: Unnamed molecule from OpenMM\" from 1000.0 fs to 1200.0 fs\n"
-     ]
+     "data": {
+      "text/plain": [
+       ""
+      ]
+     },
+     "execution_count": 17,
+     "metadata": {},
+     "output_type": "execute_result"
     }
    ],
    "source": [
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 5d6bc0b..99b5f28 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -127,14 +127,15 @@ def _create_system(self):
         # create temporary file system
         tmpdir = tempfile.mkdtemp()
         saved_umask = os.umask(0077)
-        fromatted_data = self.format_lammps_data()
+        formatted_data = self.format_lammps_data()
+        print formatted_data
 
         # Create temperary data file
         predictable_filename = 'data.lammps_mol'
         data_path = os.path.join(tmpdir, predictable_filename)
 
         with open(data_path, "w") as lammps_data:
-            lammps_data.write(fromatted_data)
+            lammps_data.write(formatted_data)
 
         pylmp.command("units real")
         pylmp.command("dimension 3")
@@ -216,26 +217,26 @@ def format_lammps_data(self):
         datalines += "\r\n"
 
         # TODO: calculate lo and hi coordinates for Box size
-        # xlo = xhi = ylo = yhi = zlo = zhi = None
-        # for atom in self.mol.atoms:
-        #     if xlo == None:
-        #         xlo = atom.x.value_in(u.angstrom)
-        #         xhi = atom.x.value_in(u.angstrom)
-        #         ylo = atom.y.value_in(u.angstrom)
-        #         yhi = atom.y.value_in(u.angstrom)
-        #         zlo = atom.z.value_in(u.angstrom)
-        #         zhi = atom.z.value_in(u.angstrom)
-        #     else:
-        #         xlo = min(xlo, atom.x.value_in(u.angstrom))
-        #         xhi = max(xhi, atom.x.value_in(u.angstrom))
-        #         ylo = min(ylo, atom.y.value_in(u.angstrom))
-        #         yhi = max(yhi, atom.y.value_in(u.angstrom))
-        #         zlo = min(zlo, atom.z.value_in(u.angstrom))
-        #         zhi = max(zhi, atom.z.value_in(u.angstrom))
-
-        datalines += "{0} {1} xlo xhi\r\n".format(-200, 200)
-        datalines += "{0} {1} ylo yhi\r\n".format(-200, 200)
-        datalines += "{0} {1} zlo zhi\r\n".format(-200, 200)
+        xlo = xhi = ylo = yhi = zlo = zhi = None
+        for atom in self.mol.atoms:
+            if xlo == None:
+                xlo = atom.x.value_in(u.angstrom)
+                xhi = atom.x.value_in(u.angstrom)
+                ylo = atom.y.value_in(u.angstrom)
+                yhi = atom.y.value_in(u.angstrom)
+                zlo = atom.z.value_in(u.angstrom)
+                zhi = atom.z.value_in(u.angstrom)
+            else:
+                xlo = min(xlo, atom.x.value_in(u.angstrom))
+                xhi = max(xhi, atom.x.value_in(u.angstrom))
+                ylo = min(ylo, atom.y.value_in(u.angstrom))
+                yhi = max(yhi, atom.y.value_in(u.angstrom))
+                zlo = min(zlo, atom.z.value_in(u.angstrom))
+                zhi = max(zhi, atom.z.value_in(u.angstrom))
+
+        datalines += "{0} {1} xlo xhi\r\n".format(xlo-50, xhi+50)
+        datalines += "{0} {1} ylo yhi\r\n".format(ylo-50, yhi+50)
+        datalines += "{0} {1} zlo zhi\r\n".format(zlo-50, zhi+50)
 
         datalines += "\r\n"
 

From 51cd6dffbdb9ee891d2c475f2f066696b3e5d86b Mon Sep 17 00:00:00 2001
From: Dayeong Lee 
Date: Mon, 3 Apr 2017 15:15:01 -0700
Subject: [PATCH 38/45] Create a function to possibly use for LAMMPS-related
 workflows

---
 moldesign/models/lammps_model.py | 18 ++++++++++++------
 1 file changed, 12 insertions(+), 6 deletions(-)

diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 99b5f28..026bc9c 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -46,12 +46,7 @@ def exports(o):
 
 @exports
 class LAMMPSPotential(EnergyModelBase):
-    """Creates an OpenMM "context" to drive energy calculations.
-    Note that, while a dummy integrator is assigned, a different context will
-    be created for any MD calculations.
-
-    :ivar sim: openmm simulation object
-    :type sim: simtk.openmm.app.Simulation
+    """Creates a LAMMPS system to drive energy calculations.
     """
     # NEWFEATURE: need to set/get platform (and properties, e.g. number of threads)
     DEFAULT_PROPERTIES = ['potential_energy', 'forces']
@@ -89,6 +84,17 @@ def evaluate_molecule(self):
         return {'potential_energy': pe * u.kcalpermol,
                 'forces': force_array * u.kcalpermol / u.angstrom}
 
+
+    # NOTE: Used by workflows to create lammps formatted data file
+    def export_lammps_data(self)
+	# Ensure force fields are assigned 
+        if 'amber_params' not in self.mol.ff:
+            raise NotImplementedError('Assign forcefield parameters to the system')
+
+       # initialize lammps object
+       formatted_data = self.format_lammps_data()
+       return formatted_data
+
     def prep(self):
         """
         Drive the construction of the LAMMPS simulation

From 4454121896d3cd9245cdcd0302a3a49f9e1ca3e0 Mon Sep 17 00:00:00 2001
From: Dayeong Lee 
Date: Fri, 7 Apr 2017 12:32:25 -0700
Subject: [PATCH 39/45] Lammps model and integrator

---
 moldesign/integrators/lammps_integrator.py |  83 +-
 moldesign/models/amber2lammps.py           | 945 +++++++++++++++++++++
 moldesign/models/lammps_model.py           | 507 +++--------
 3 files changed, 1115 insertions(+), 420 deletions(-)
 create mode 100644 moldesign/models/amber2lammps.py

diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
index e730d49..42a0a33 100644
--- a/moldesign/integrators/lammps_integrator.py
+++ b/moldesign/integrators/lammps_integrator.py
@@ -44,8 +44,10 @@ def exports(o):
 @exports
 class LAMMPSNvt(ConstantTemperatureBase):
 
-    NAME_RESULT = "result"
-    NAME_NVT_SIM = "nvt_sim"
+    NAME_RESULT = "result"  # Name used for dump
+    NAME_AFFECTED_ATOMS = "affected_atoms"  # Name used for grouped atoms
+    NAME_NVT_SIM = "nvt_sim"    # Name used for nvt
+    NAME_ADDFORCE = "add_user_force"    # Name used for addforce
     
     # TODO: raise exception if any constraints are requested ...
     def __init__(self, *args, **kwargs):
@@ -78,23 +80,16 @@ def run(self, run_for):
         # Prepare lammps system
         self.prep()
         self._configure_system()
-
-        # create temporary file system
-        tmpdir = tempfile.mkdtemp()
-        saved_umask = os.umask(0077)
-        result_path = os.path.join(tmpdir, "dump.result")
-
         lmps = self.lammps_system
 
-        # TODO: shake not working properly
-        # if self.params.constrain_hbonds and self._model.hbond_group is not None:
-        #     shake_cmd = "fix constrain_hbonds all shake 0.0001 50 0 m {0}".format(self._model.hbond_group)
-        #     # print shake_cmd
-        #     lmps.command(shake_cmd)
-        #     lmps.command("run_style respa 2 2")
+        predictable_filename = "dump.result"
+        dump_filepath = os.path.join(self.mol.energy_model.tmpdir, predictable_filename)
+        self.mol.energy_model.files.append(dump_filepath)
 
-        lmps.command("dump {0} all custom {1} {2} id x y z vx vy vz".format(self.NAME_RESULT,
-                                                                            self.output_iter, result_path))
+        dump_command = "dump {0} all custom {1} {2} id x y z vx vy vz".format(self.NAME_RESULT,
+                                                                            self.output_iter, dump_filepath)
+
+        lmps.command(dump_command)
         lmps.command("dump_modify {0} sort id".format(self.NAME_RESULT))
 
         # run simulation
@@ -107,33 +102,21 @@ def run(self, run_for):
         for fix in lmps.fixes:
             lmps.command("unfix " + fix.get('name'))
 
-        # Read dynamic simulation results
-        dump = open(result_path, "rw+")
-        results = dump.readlines()
+        # Create trajectory object
+        self.traj = Trajectory(self.mol, unit_system=self._model.unit_system)
+        self.mol.calculate()
 
-        # Create trajectory only if total iteration is greater than output iteration
-        # i.e. more than one set of positions being captured
-        if self.total_iter > self.output_iter:
-            self.traj = Trajectory(self.mol, unit_system=self._model.unit_system)
-            self.mol.calculate()
-        # Dynamics loop
+        # Dynamics loop over the dump file
+        dump = open(dump_filepath, "rw+")
+        content = dump.readlines()
         for istep in xrange(self.total_iter/self.output_iter):
-            # Start reading from index 1 since the first round of positions/vectors 
-            # would be the same as the positions before the simulation
-            self.step(istep+1, results)
-
-            # Create trajectory only if total iteration is greater than output iteration
-            # i.e. more than one set of positions being captured
-            if self.total_iter > self.output_iter:
-                self.traj.new_frame()
+            self.step(istep, content)
+            self.traj.new_frame()
+        dump.close()
 
+        # Set time
         self.mol.time += self.time
 
-        # securely remove temporary filesystem
-        os.remove(result_path)
-        os.umask(saved_umask)
-        os.rmdir(tmpdir)
-        
         return self.traj
 
     def prep(self):
@@ -154,22 +137,32 @@ def prep(self):
         self._prepped = True
 
     def _configure_system(self):
-        # get lammps object from model
+        # Get lammps object from model
         lmps = self._model.lammps_system
 
-        # NOTE: Ensure time step is in femtoseconds
+        # Set timestep
         lmps.command("timestep " + str(self.params.timestep.value_in(u.fs)))
-        # print self.params.timestep.value_in(u.fs)
-
+        
+        # Set NVT settings
         nvt_command = "fix {0} all nvt temp {1} {2} {3}".format(self.NAME_NVT_SIM,
                                                                 self.params.temperature.value_in(u.kelvin),
                                                                 self.params.temperature.value_in(u.kelvin), 100.0)
-        # print nvt_command
         lmps.command(nvt_command)
 
+        # Group affected atom
+        if self._model.affected_atoms is not None:
+            group_atom_cmd = "group {0} id ".format(self.NAME_AFFECTED_ATOMS)
+            atoms = self._model.affected_atoms
+            for atom in atoms:
+                group_atom_cmd +=  "{0} ".format(atom.index+1)
+            lmps.command(group_atom_cmd.rstrip())
+
+        # Apply user force fix
+        if self._model.force_vector is not None:
+            force_vector = self._model.force_vector
+            lmps.command("fix {0} all addforce {1} {2} {3}".format(self.NAME_ADDFORCE, force_vector[0],
+                                                                           force_vector[1], force_vector[2]))
         lmps.command("thermo_style custom step")
-        # lmps.command("thermo 1000")
-
         self.lammps_system = lmps  # Save lammps configuration
 
     def step(self, idx, results):
diff --git a/moldesign/models/amber2lammps.py b/moldesign/models/amber2lammps.py
new file mode 100644
index 0000000..86bf0a5
--- /dev/null
+++ b/moldesign/models/amber2lammps.py
@@ -0,0 +1,945 @@
+#! /usr/bin/evn python2
+
+# This is amber2lammps, a program written by Keir E. Novik to convert
+# Amber files to Lammps files.
+#
+# Copyright 1999, 2000 Keir E. Novik; all rights reserved.
+# 
+# Modified by Vikas Varshney, U Akron, 5 July 2005, as described in README
+# Bug Fixed :Third argument in Dihedral Coeffs section is an integer - Ketan S Khare September 26, 2011
+# Modified by Vikas Varshney, Oct 8, 2013 to include additional flags (Atomic_Number, Coulombic and van der Waals 1-4 factors which are included in newer vesions of .top and .crd files in amber12. 
+
+#============================================================
+
+def Pop(S, I=-1):
+    'Pop item I from list'
+    X = S[I]
+    del S[I]
+    return X
+
+#============================================================
+
+class Lammps:
+
+    #--------------------------------------------------------
+
+    def Dump(self):
+        'Write out contents of self (intended for debugging)'
+        Name_list = self.__dict__.keys()
+        Name_list.sort()
+        for Name in Name_list:
+            print Name + ':', self.__dict__[Name]
+
+    #--------------------------------------------------------
+
+    def Write_data(self, filepath, Item_list):
+        'Write the Lammps data to file (used by Write_Lammps)'
+        import os, sys
+
+        Filename = filepath
+
+        print 'Writing', Filename + '...',
+        sys.stdout.flush()
+
+        try:
+            F = open(Filename, 'w')
+        except IOError, Detail:
+            print '(error:', Detail[1] + '!)'
+            return
+
+        try:
+            F.writelines(Item_list)
+        except IOError, Detail:
+            print '(error:', Detail[1] + '!)'
+            F.close()
+            return
+
+        F.close()
+        print 'done.'
+
+    #--------------------------------------------------------
+
+    def Write_Lammps(self, filepath):
+        'Write the Lammps data file, ignoring blank sections'
+        import string
+        L = []
+
+        L.append('LAMMPS data file for ' + self.name + '\n\n')
+
+        L.append(`self.atoms` + ' atoms\n')
+        L.append(`self.bonds` + ' bonds\n')
+        L.append(`self.angles` + ' angles\n')
+        L.append(`self.dihedrals` + ' dihedrals\n')
+        L.append(`self.impropers` + ' impropers\n\n')
+
+        L.append(`self.atom_types` + ' atom types\n')
+	if self.bonds > 0:
+            L.append(`self.bond_types` + ' bond types\n')
+	if self.angles > 0:
+            L.append(`self.angle_types` + ' angle types\n')
+	if self.dihedrals > 0:
+            L.append(`self.dihedral_types` + ' dihedral types\n')
+	L.append('\n')
+        
+        L.append(`self.xlo` + ' ' + `self.xhi` + ' xlo xhi\n')
+        L.append(`self.ylo` + ' ' + `self.yhi` + ' ylo yhi\n')
+        L.append(`self.zlo` + ' ' + `self.zhi` + ' zlo zhi\n\n')
+
+        if self.atom_types != 0:
+            L.append('Masses\n\n')
+            for i in range(self.atom_types):
+                L.append(`i+1` + ' ' + `self.Masses[i]` + '\n')
+            L.append('\n')
+
+            L.append('Pair Coeffs\n\n')
+            for i in range(self.atom_types):
+                L.append(`i+1`)
+                for j in range(len(self.Nonbond_Coeffs[0])):
+                    L.append(' ' + `self.Nonbond_Coeffs[i][j]`)
+                L.append('\n')
+            L.append('\n')
+
+        if self.bonds != 0 and self.bond_types != 0:
+            L.append('Bond Coeffs\n\n')
+            for i in range(self.bond_types):
+                L.append(`i+1`)
+                for j in range(len(self.Bond_Coeffs[0])):
+                    L.append(' ' + `self.Bond_Coeffs[i][j]`)
+                L.append('\n')
+            L.append('\n')
+
+        if self.angles != 0 and self.angle_types != 0:
+            L.append('Angle Coeffs\n\n')
+            for i in range(self.angle_types):
+                L.append(`i+1`)
+                for j in range(len(self.Angle_Coeffs[0])):
+                    L.append(' ' + `self.Angle_Coeffs[i][j]`)
+                L.append('\n')
+            L.append('\n')
+
+        if self.dihedrals != 0 and self.dihedral_types != 0:
+            L.append('Dihedral Coeffs\n\n')
+            for i in range(self.dihedral_types):
+                L.append(`i+1`)
+                for j in range(len(self.Dihedral_Coeffs[0])):
+                    L.append(' ' + `self.Dihedral_Coeffs[i][j]`)
+                L.append('\n')
+            L.append('\n')
+
+        if self.atoms != 0:
+            L.append('Atoms\n\n')
+            for i in range(self.atoms):
+                L.append(`i+1`)
+                for j in range(len(self.Atoms[0])):
+                    L.append(' ' + `self.Atoms[i][j]`)
+                L.append('\n')
+            L.append('\n')
+
+        if self.bonds != 0 and self.bond_types != 0:
+            L.append('Bonds\n\n')
+            for i in range(self.bonds):
+                L.append(`i+1`)
+                for j in range(len(self.Bonds[0])):
+                    L.append(' ' + `self.Bonds[i][j]`)
+                L.append('\n')
+            L.append('\n')
+
+        if self.angles != 0 and self.angle_types != 0:
+            L.append('Angles\n\n')
+            for i in range(self.angles):
+                L.append(`i+1`)
+                for j in range(len(self.Angles[0])):
+                    L.append(' ' + `self.Angles[i][j]`)
+                L.append('\n')
+            L.append('\n')
+
+        if self.dihedrals != 0 and self.dihedral_types != 0:
+            L.append('Dihedrals\n\n')
+            for i in range(self.dihedrals):
+                L.append(`i+1`)
+                for j in range(len(self.Dihedrals[0])):
+                    L.append(' ' + `self.Dihedrals[i][j]`)
+                L.append('\n')
+            L.append('\n')
+
+        self.Write_data(filepath, L)
+
+#============================================================
+
+class Amber:
+    def __init__(self):
+        'Initialise the Amber class'
+        self.CRD_is_read = 0
+        self.TOP_is_read = 0
+
+    #--------------------------------------------------------
+
+    def Dump(self):
+        'Write out contents of self (intended for debugging)'
+        Name_list = self.__dict__.keys()
+        Name_list.sort()
+        for Name in Name_list:
+            print Name + ':', self.__dict__[Name]
+
+    #--------------------------------------------------------
+
+    def Coerce_to_Lammps(self):
+        'Return the Amber data converted to Lammps format'
+
+        import math
+
+        if self.CRD_is_read and self.TOP_is_read:
+            l = Lammps()
+            print 'Converting...',
+
+            l.name = self.ITITL
+            l.atoms = self.NATOM
+            l.bonds = self.NBONH + self.MBONA
+            l.angles = self.NTHETH + self.MTHETA
+            l.dihedrals = self.NPHIH + self.MPHIA
+            l.impropers = 0
+            l.atom_types = self.NTYPES
+            l.bond_types = self.NUMBND
+            l.angle_types = self.NUMANG
+            l.dihedral_types = self.NPTRA
+
+            Shift = 0
+            if self.__dict__.has_key('BOX'):
+                l.xlo = 0.0
+                l.xhi = self.BOX[0]
+                l.ylo = 0.0
+                l.yhi = self.BOX[1]
+                l.zlo = 0.0
+                l.zhi = self.BOX[2]
+                if (l.xlo > min(self.X)) or (l.xhi < max(self.X)) or \
+                   (l.ylo > min(self.Y)) or (l.yhi < max(self.Y)) or \
+                   (l.zlo > min(self.Z)) or (l.zhi < max(self.Z)):
+                    #  Vikas Modification: Disabling Shifting. This means I am intend to send exact coordinates of each atom and let LAMMPS 
+                    #  take care of imaging into periodic image cells. If one wants to shift all atoms in the periodic box, 
+                    #  please uncomment the below 2 lines.
+	            print '(warning: Currently not shifting the atoms to the periodic box)' 
+                    #Shift = 1
+            else:
+                print '(warning: Guessing at periodic box!)',
+                l.xlo = min(self.X)
+                l.xhi = max(self.X)
+                l.ylo = min(self.Y)
+                l.yhi = max(self.Y)
+                l.zlo = min(self.Z)
+                l.zhi = max(self.Z)
+
+            # This doesn't check duplicate values
+            l.Masses = []
+            for i in range(l.atom_types):
+                l.Masses.append(0)
+            for i in range(self.NATOM):
+                l.Masses[self.IAC[i] - 1] = self.AMASS[i]
+
+            l.Nonbond_Coeffs = []
+            for i in range(self.NTYPES):
+                l.Nonbond_Coeffs.append([0,0])
+            for i in range(self.NTYPES):
+                j = self.ICO[i * (self.NTYPES + 1)] - 1
+                if self.CN1[j] == 0.0:
+                    l.Nonbond_Coeffs[i][0] = 0.0
+                else:
+                    l.Nonbond_Coeffs[i][0] = \
+                                0.25 * (self.CN2[j])**2 / self.CN1[j]
+                if self.CN2[j] == 0.0:
+                    l.Nonbond_Coeffs[i][1] = 0.0
+                else:
+                    l.Nonbond_Coeffs[i][1] = \
+                                (self.CN1[j] / self.CN2[j])**(1.0/6.0)
+
+            l.Bond_Coeffs = []
+            for i in range(self.NUMBND):
+                l.Bond_Coeffs.append([0,0])
+            for i in range(self.NUMBND):
+                l.Bond_Coeffs[i][0] = self.RK[i]
+                l.Bond_Coeffs[i][1] = self.REQ[i]
+
+            l.Angle_Coeffs = []
+            for i in range(self.NUMANG):
+                l.Angle_Coeffs.append([0,0])
+            for i in range(self.NUMANG):
+                l.Angle_Coeffs[i][0] = self.TK[i]
+                l.Angle_Coeffs[i][1] = (180/math.pi) * self.TEQ[i]
+
+            l.Dihedral_Coeffs = []
+            for i in range(self.NPTRA):
+                l.Dihedral_Coeffs.append([0,0,0])
+            for i in range(self.NPTRA):
+                l.Dihedral_Coeffs[i][0] = self.PK[i]
+                if self.PHASE[i] == 0:
+                    l.Dihedral_Coeffs[i][1] = 1
+                else:
+                    l.Dihedral_Coeffs[i][1] = -1
+                l.Dihedral_Coeffs[i][2] = int(self.PN[i])
+
+            l.Atoms = []
+            for i in range(self.NATOM):
+                x = self.X[i]
+                y = self.Y[i]
+                z = self.Z[i]
+                if Shift:
+                    while x < l.xlo:
+                        x = x + self.BOX[0]
+                    while x > l.xhi:
+                        x = x - self.BOX[0]
+                    while y < l.ylo:
+                        y = y + self.BOX[1]
+                    while y > l.yhi:
+                        y = y - self.BOX[1]
+                    while z < l.zlo:
+                        z = z + self.BOX[2]
+                    while z > l.zhi:
+                        z = z - self.BOX[2]
+                l.Atoms.append([0, self.IAC[i], self.CHRG[i]/18.2223, \
+                                x, y, z])
+
+            l.Bonds = []
+            for i in range(l.bonds):
+                l.Bonds.append([0,0,0])
+            for i in range(self.NBONH):
+                l.Bonds[i][0] = self.ICBH[i]
+                l.Bonds[i][1] = abs(self.IBH[i])/3 + 1
+                l.Bonds[i][2] = abs(self.JBH[i])/3 + 1
+            for i in range(self.NBONA):
+                l.Bonds[self.NBONH + i][0] = self.ICB[i]
+                l.Bonds[self.NBONH + i][1] = abs(self.IB[i])/3 + 1
+                l.Bonds[self.NBONH + i][2] = abs(self.JB[i])/3 + 1
+
+            l.Angles = []
+            for i in range(l.angles):
+                l.Angles.append([0,0,0,0])
+            for i in range(self.NTHETH):
+                l.Angles[i][0] = self.ICTH[i]
+                l.Angles[i][1] = abs(self.ITH[i])/3 + 1
+                l.Angles[i][2] = abs(self.JTH[i])/3 + 1
+                l.Angles[i][3] = abs(self.KTH[i])/3 + 1
+            for i in range(self.NTHETA):
+                l.Angles[self.NTHETH + i][0] = self.ICT[i]
+                l.Angles[self.NTHETH + i][1] = abs(self.IT[i])/3 + 1
+                l.Angles[self.NTHETH + i][2] = abs(self.JT[i])/3 + 1
+                l.Angles[self.NTHETH + i][3] = abs(self.KT[i])/3 + 1
+
+            l.Dihedrals = []
+            for i in range(l.dihedrals):
+                l.Dihedrals.append([0,0,0,0,0])
+            for i in range(self.NPHIH):
+                l.Dihedrals[i][0] = self.ICPH[i]
+                l.Dihedrals[i][1] = abs(self.IPH[i])/3 + 1
+                l.Dihedrals[i][2] = abs(self.JPH[i])/3 + 1
+                l.Dihedrals[i][3] = abs(self.KPH[i])/3 + 1
+                l.Dihedrals[i][4] = abs(self.LPH[i])/3 + 1
+            for i in range(self.NPHIA):
+                l.Dihedrals[self.NPHIH + i][0] = self.ICP[i]
+                l.Dihedrals[self.NPHIH + i][1] = abs(self.IP[i])/3 + 1
+                l.Dihedrals[self.NPHIH + i][2] = abs(self.JP[i])/3 + 1
+                l.Dihedrals[self.NPHIH + i][3] = abs(self.KP[i])/3 + 1
+                l.Dihedrals[self.NPHIH + i][4] = abs(self.LP[i])/3 + 1
+
+            print 'done.'
+            return l
+        else:
+            print '(Error: Not all the Amber data has been read!)'
+    
+    #--------------------------------------------------------
+
+    def Read_data(self, Filename):
+        'Read the filename, returning a list of strings'
+
+        import string, sys
+
+        print 'Reading', Filename + '...',
+        sys.stdout.flush()
+
+        try:
+            F = open(Filename)
+        except IOError, Detail:
+            print '(error:', Detail[1] + '!)'
+            return
+
+        try:
+            Lines = F.readlines()
+        except IOError, Detail:
+            print '(error:', Detail[1] + '!)'
+            F.close()
+            return
+
+        F.close()
+
+        # If the first line is empty, use the Basename
+        if Filename[-4:] == '.crd':
+	    if string.split(Lines[0]) == []: # This line corresponds to TITLE name in CRD file
+                Basename = Filename[:string.find(Filename, '.')]
+                Item_list = [Basename]
+                print 'Warning: Title not present... Assigning Basename as Title'
+	    else:
+                Item_list = []
+	else:
+	    if string.split(Lines[3]) == []: # This line corresponds to TITLE name in TOPOLOGY file
+                Basename = Filename[:string.find(Filename, '.')]
+                Item_list = [Basename]
+                print 'Warning: Title not present... Assigning Basename as Title'
+            else:
+                Item_list = []
+
+        for Line in Lines:
+	    if Line[0]!='%': #Vikas' Modification: This condition ignores all the lines starting with % in the topology file.
+            	Item_list.extend(string.split(Line))
+
+        return Item_list
+
+    #--------------------------------------------------------
+
+    def Read_CRD(self, filepath):
+        'Read the Amber coordinate/restart (.crd) file'
+
+        # The optional velocities and periodic box size are not yet parsed.
+
+        Item_list = self.Read_data(filepath)
+
+        if Item_list == None:
+            return
+        elif len(Item_list) < 2:
+            print '(error: File too short!)'
+            return
+
+        # Parse the data
+        if self.__dict__.has_key('ITITL'):
+            if Pop(Item_list,0) != self.ITITL:
+	        print '(warning: ITITL differs!)',
+        else:
+            self.ITITL = Pop(Item_list,0)
+        print self.ITITL #Vikas Modification : Priting the Title
+
+        if self.__dict__.has_key('NATOM'):
+            if eval(Pop(Item_list,0)) != self.NATOM:
+		print '(error: NATOM differs!)'
+                return
+        else:
+            self.NATOM = eval(Pop(Item_list,0))
+	print self.NATOM # Vikas' Modification: Printing number of atoms just to make sure that the program is reading the correct value. 
+
+        #if len(Item_list) == 1 + 3 * self.NATOM:
+        # Vikas' Modification: I changed the condition.
+	if (len(Item_list)%3) != 0:
+	    self.TIME = eval(Pop(Item_list,0))
+        else:
+            self.TIME = 0
+	print self.TIME # Vikas' Modification : Printing simulation time, just to make sure that the program is readint the correct value.
+        if len(Item_list) < 3 * self.NATOM:
+            print '(error: File too short!)'
+            return
+
+        self.X = []
+        self.Y = []
+        self.Z = []
+        for i in range(self.NATOM):
+            self.X.append(eval(Pop(Item_list,0)))
+            self.Y.append(eval(Pop(Item_list,0)))
+            self.Z.append(eval(Pop(Item_list,0)))
+
+        if (self.NATOM == 1) and len(Item_list):
+            print '(warning: Ambiguity!)',
+
+        if len(Item_list) >= 3 * self.NATOM:
+                self.VX = []
+                self.VY = []
+                self.VZ = []
+                for i in range(self.NATOM):
+                    self.VX.append(eval(Pop(Item_list,0)))
+                    self.VY.append(eval(Pop(Item_list,0)))
+                    self.VZ.append(eval(Pop(Item_list,0)))
+
+        if len(Item_list) >= 3:
+            self.BOX = []
+            for i in range(3):
+                self.BOX.append(eval(Pop(Item_list,0)))
+
+        if len(Item_list):
+            print '(warning: File too large!)',
+        
+        print 'done.'
+        self.CRD_is_read = 1
+
+    #--------------------------------------------------------
+
+    def Read_TOP(self, filepath):
+        'Read the Amber parameter/topology (.top) file'
+        Item_list = self.Read_data(filepath)
+
+        if Item_list == None:
+            return
+        elif len(Item_list) < 31:
+            print '(error: File too short!)'
+            return
+
+       # Parse the data
+        if self.__dict__.has_key('ITITL'):
+            if Pop(Item_list,0) != self.ITITL:
+                print '(warning: ITITL differs!)'
+        else:
+            self.ITITL = Pop(Item_list,0)
+	print self.ITITL # Printing Self Title
+
+        if self.__dict__.has_key('NATOM'):
+            if eval(Pop(Item_list,0)) != self.NATOM:
+                print '(error: NATOM differs!)'
+ 		return
+        else:
+            self.NATOM = eval(Pop(Item_list,0))
+        print self.NATOM # Printing total number of atoms just to make sure that thing are going right
+        self.NTYPES = eval(Pop(Item_list,0))
+        self.NBONH  = eval(Pop(Item_list,0))
+        self.MBONA  = eval(Pop(Item_list,0))
+        self.NTHETH = eval(Pop(Item_list,0))
+        self.MTHETA = eval(Pop(Item_list,0))
+        self.NPHIH  = eval(Pop(Item_list,0))
+        self.MPHIA  = eval(Pop(Item_list,0))
+        self.NHPARM = eval(Pop(Item_list,0))
+        self.NPARM  = eval(Pop(Item_list,0))
+        self.NEXT   = eval(Pop(Item_list,0))
+        self.NRES   = eval(Pop(Item_list,0))
+        self.NBONA  = eval(Pop(Item_list,0))
+        self.NTHETA = eval(Pop(Item_list,0))
+        self.NPHIA  = eval(Pop(Item_list,0))
+        self.NUMBND = eval(Pop(Item_list,0))
+        self.NUMANG = eval(Pop(Item_list,0))
+        self.NPTRA  = eval(Pop(Item_list,0))
+        self.NATYP  = eval(Pop(Item_list,0))
+        self.NPHB   = eval(Pop(Item_list,0))
+        self.IFPERT = eval(Pop(Item_list,0))
+        self.NBPER  = eval(Pop(Item_list,0))
+        self.NGPER  = eval(Pop(Item_list,0))
+        self.NDPER  = eval(Pop(Item_list,0))
+        self.MBPER  = eval(Pop(Item_list,0))
+        self.MGPER  = eval(Pop(Item_list,0))
+        self.MDPER  = eval(Pop(Item_list,0))
+        self.IFBOX  = eval(Pop(Item_list,0))
+        self.NMXRS  = eval(Pop(Item_list,0))
+        self.IFCAP  = eval(Pop(Item_list,0))
+
+        #....................................................
+
+        if len(Item_list) < 5 * self.NATOM + self.NTYPES**2 + \
+           2*(self.NRES + self.NUMBND + self.NUMANG) + \
+           3*self.NPTRA + self.NATYP:
+            print '(error: File too short!)'
+            return -1
+
+        self.IGRAPH = []
+        Pop(Item_list,0)
+
+	  # A little kludge is needed here, since the IGRAPH strings are
+        # not separated by spaces if 4 characters in length.
+        for i in range(self.NATOM):
+            if len(Item_list[0]) > 4:
+                Item_list.insert(1, Item_list[0][4:])
+                Item_list.insert(1, Item_list[0][0:4])
+                del Item_list[0]
+            self.IGRAPH.append(Pop(Item_list,0))
+        
+	# Vikas' Modification : In the following section, I am printing out each quantity which is currently being read from the topology file.
+	print 'Reading Charges...'
+        self.CHRG = []
+      	for i in range(self.NATOM):
+            self.CHRG.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Atomic Number...'
+        self.ANUMBER = []
+      	for i in range(self.NATOM):
+            self.ANUMBER.append(eval(Pop(Item_list,0)))
+
+        print 'Reading Atomic Masses...'
+	self.AMASS = []
+        for i in range(self.NATOM):
+            self.AMASS.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Atom Types...'
+        self.IAC = []
+        for i in range(self.NATOM):
+            self.IAC.append(eval(Pop(Item_list,0)))
+
+        print 'Reading Excluded Atoms...'
+	self.NUMEX = []
+        for i in range(self.NATOM):
+            self.NUMEX.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Non-bonded Parameter Index...'
+        self.ICO = []
+        for i in range(self.NTYPES**2):
+            self.ICO.append(eval(Pop(Item_list,0)))
+
+        print 'Reading Residue Labels...'
+	self.LABRES = []
+        for i in range(self.NRES):
+            self.LABRES.append(Pop(Item_list,0))
+
+        print 'Reading Residues Starting Pointers...'
+	self.IPRES = []
+        for i in range(self.NRES):
+            self.IPRES.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Bond Force Constants...'
+        self.RK = []
+        for i in range(self.NUMBND):
+            self.RK.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Equilibrium Bond Values...'
+        self.REQ = []
+        for i in range(self.NUMBND):
+            self.REQ.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Angle Force Constants...' 
+        self.TK = []
+        for i in range(self.NUMANG):
+            self.TK.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Equilibrium Angle Values...'
+        self.TEQ = []
+        for i in range(self.NUMANG):
+            self.TEQ.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Dihedral Force Constants...'
+        self.PK = []
+        for i in range(self.NPTRA):
+            self.PK.append(eval(Pop(Item_list,0)))
+        
+	print 'Reading Dihedral Periodicity...' 
+        self.PN = []
+        for i in range(self.NPTRA):
+            self.PN.append(eval(Pop(Item_list,0)))
+        
+	print 'Reading Dihedral Phase...'
+        self.PHASE = []
+        for i in range(self.NPTRA):
+            self.PHASE.append(eval(Pop(Item_list,0)))
+        
+	print 'Reading 1-4 Electrostatic Scaling Factor...'
+        self.SCEEFAC = []
+        for i in range(self.NPTRA):
+            self.SCEEFAC.append(eval(Pop(Item_list,0)))
+        
+	print 'Reading 1-4 Van der Waals Scaling Factor...'
+        self.SCNBFAC = []
+        for i in range(self.NPTRA):
+            self.SCNBFAC.append(eval(Pop(Item_list,0)))
+        
+	print 'Reading Solty...' #I think this is currently not used in AMBER. Check it out, though
+        self.SOLTY = []
+        for i in range(self.NATYP):
+            self.SOLTY.append(eval(Pop(Item_list,0)))
+
+        #....................................................
+
+        if len(Item_list) < 2 * self.NTYPES * (self.NTYPES + 1) / 2:
+            print '(error: File too short!)'
+            return -1
+
+	print 'Reading LJ A Coefficient...'
+        self.CN1 = []
+        for i in range(self.NTYPES * (self.NTYPES + 1) / 2):
+            self.CN1.append(eval(Pop(Item_list,0)))
+
+	print 'Reading LJ B Coefficient...'
+        self.CN2 = []
+        for i in range(self.NTYPES * (self.NTYPES + 1) / 2):
+            self.CN2.append(eval(Pop(Item_list,0)))
+
+        #....................................................
+
+        if len(Item_list) < 3 * (self.NBONH + self.NBONA) + \
+           4 * (self.NTHETH + self.NTHETA) + 5 * (self.NPHIH + self.NPHIA):
+            print '(error: File too short!)'
+            return -1
+
+	print 'Reading Bonds which include hydrogen...'
+        self.IBH = []
+        self.JBH = []
+        self.ICBH = []
+        for i in range(self.NBONH):
+            self.IBH.append(eval(Pop(Item_list,0)))
+            self.JBH.append(eval(Pop(Item_list,0)))
+            self.ICBH.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Bonds which dont include hydrogen...'
+        self.IB = []
+        self.JB = []
+        self.ICB = []
+        for i in range(self.NBONA):
+            self.IB.append(eval(Pop(Item_list,0)))
+            self.JB.append(eval(Pop(Item_list,0)))
+            self.ICB.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Angles which include hydrogen...' 
+        self.ITH = []
+        self.JTH = []
+        self.KTH = []
+        self.ICTH = []
+        for i in range(self.NTHETH):
+            self.ITH.append(eval(Pop(Item_list,0)))
+            self.JTH.append(eval(Pop(Item_list,0)))
+            self.KTH.append(eval(Pop(Item_list,0)))
+            self.ICTH.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Angles which dont include hydrogen...'
+        self.IT = []
+        self.JT = []
+        self.KT = []
+        self.ICT = []
+        for i in range(self.NTHETA):
+            self.IT.append(eval(Pop(Item_list,0)))
+            self.JT.append(eval(Pop(Item_list,0)))
+            self.KT.append(eval(Pop(Item_list,0)))
+            self.ICT.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Dihedrals which include hydrogen...'
+        self.IPH = []
+        self.JPH = []
+        self.KPH = []
+        self.LPH = []
+        self.ICPH = []
+        for i in range(self.NPHIH):
+            self.IPH.append(eval(Pop(Item_list,0)))
+            self.JPH.append(eval(Pop(Item_list,0)))
+            self.KPH.append(eval(Pop(Item_list,0)))
+            self.LPH.append(eval(Pop(Item_list,0)))
+            self.ICPH.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Dihedrals which dont include hydrogen...'
+        self.IP = []
+        self.JP = []
+        self.KP = []
+        self.LP = []
+        self.ICP = []
+        for i in range(self.NPHIA):
+            self.IP.append(eval(Pop(Item_list,0)))
+            self.JP.append(eval(Pop(Item_list,0)))
+            self.KP.append(eval(Pop(Item_list,0)))
+            self.LP.append(eval(Pop(Item_list,0)))
+            self.ICP.append(eval(Pop(Item_list,0)))
+
+        #....................................................
+
+        if len(Item_list) < self.NEXT + 3 * self.NPHB + 4 * self.NATOM:
+            print '(error: File too short!)'
+            return -1
+
+	print 'Reading Excluded Atom List...'
+        self.NATEX = []
+        for i in range(self.NEXT):
+            self.NATEX.append(eval(Pop(Item_list,0)))
+
+	print 'Reading H-Bond A Coefficient, corresponding to r**12 term for all possible types...'
+        self.ASOL = []
+        for i in range(self.NPHB):
+            self.ASOL.append(eval(Pop(Item_list,0)))
+
+	print 'Reading H-Bond B Coefficient, corresponding to r**10 term for all possible types...'
+        self.BSOL = []
+        for i in range(self.NPHB):
+            self.BSOL.append(eval(Pop(Item_list,0)))
+
+	print 'Reading H-Bond Cut...' # I think it is not being used nowadays
+        self.HBCUT = []
+        for i in range(self.NPHB):
+            self.HBCUT.append(eval(Pop(Item_list,0)))
+
+	print 'Reading Amber Atom Types for each atom...'
+        self.ISYMBL = []
+        for i in range(self.NATOM):
+            self.ISYMBL.append(Pop(Item_list,0))
+
+	print 'Reading Tree Chain Classification...'
+        self.ITREE = []
+        for i in range(self.NATOM):
+            self.ITREE.append(Pop(Item_list,0))
+
+	print 'Reading Join Array: Tree joining information' # Currently unused in Sander, an AMBER module
+        self.JOIN = []
+        for i in range(self.NATOM):
+            self.JOIN.append(eval(Pop(Item_list,0)))
+
+	print 'Reading IRotate...' # Currently unused in Sander and Gibbs
+        self.IROTAT = []
+        for i in range(self.NATOM):
+            self.IROTAT.append(eval(Pop(Item_list,0)))
+
+        #....................................................
+
+        if self.IFBOX > 0:
+            if len(Item_list) < 3:
+                print '(error: File too short!)'
+                return -1
+
+            print 'Reading final residue which is part of solute...'
+	    self.IPTRES = eval(Pop(Item_list,0))
+	    print 'Reading total number of molecules...'
+            self.NSPM = eval(Pop(Item_list,0))
+	    print 'Reading first solvent moleule index...'
+            self.NSPSOL = eval(Pop(Item_list,0))
+
+            if len(Item_list) < self.NSPM + 4:
+                print '(error: File too short!)'
+                return -1
+
+	    print 'Reading atom per molecule...' 
+            self.NSP = []
+            for i in range(self.NSPM):
+                self.NSP.append(eval(Pop(Item_list,0)))
+
+            self.BETA = eval(Pop(Item_list,0))
+
+	    print 'Reading Box Dimensions...' 
+            if self.__dict__.has_key('BOX'):
+                BOX = []
+                for i in range(3):
+                    BOX.append(eval(Pop(Item_list,0)))
+                for i in range(3):
+                    if BOX[i] != self.BOX[i]:
+                        print '(warning: BOX differs!)',
+                        break
+                del BOX
+            else:
+                self.BOX = []
+                for i in range(3):
+                    self.BOX.append(eval(Pop(Item_list,0)))
+
+        #....................................................
+
+        if self.IFCAP > 0:
+            if len(Item_list) < 5:
+                print '(error: File too short!)'
+                return -1
+	    print 'Reading ICAP variables::: For details, refer to online AMBER format manual'
+            self.NATCAP = eval(Pop(Item_list,0))
+            self.CUTCAP = eval(Pop(Item_list,0))
+            self.XCAP = eval(Pop(Item_list,0))
+            self.YCAP = eval(Pop(Item_list,0))
+            self.ZCAP = eval(Pop(Item_list,0))
+
+        #....................................................
+
+        if self.IFPERT > 0:
+            if len(Item_list) < 4 * self.NBPER + 5 * self.NGPER + \
+               6 * self.NDPER + self.NRES + 6 * self.NATOM:
+                print '(error: File too short!)'
+                return -1
+
+	    print 'Reading perturb variables, 1. Bond, 2. Angles, 3. Dihedrals, etc etc.::: For details, refer to online AMBER format manual' 
+            self.IBPER = []
+            self.JBPER = []
+            for i in range(self.NBPER):
+                self.IBPER.append(eval(Pop(Item_list,0)))
+                self.JBPER.append(eval(Pop(Item_list,0)))
+
+            self.ICBPER = []
+            for i in range(2 * self.NBPER):
+                self.ICBPER.append(eval(Pop(Item_list,0)))
+
+            self.ITPER = []
+            self.JTPER = []
+            self.KTPER = []
+            for i in range(self.NGPER):
+                self.ITPER.append(eval(Pop(Item_list,0)))
+                self.JTPER.append(eval(Pop(Item_list,0)))
+                self.KTPER.append(eval(Pop(Item_list,0)))
+
+            self.ICTPER = []
+            for i in range(2 * self.NGPER):
+                self.ICTPER.append(eval(Pop(Item_list,0)))
+
+            self.IPPER = []
+            self.JPPER = []
+            self.KPPER = []
+            self.LPPER = []
+            for i in range(self.NDPER):
+                self.IPPER.append(eval(Pop(Item_list,0)))
+                self.JPPER.append(eval(Pop(Item_list,0)))
+                self.KPPER.append(eval(Pop(Item_list,0)))
+                self.LPPER.append(eval(Pop(Item_list,0)))
+
+            self.ICPPER = []
+            for i in range(2 * self.NDPER):
+                self.ICPPER.append(eval(Pop(Item_list,0)))
+
+            LABRES = []
+            for i in range(self.NRES):
+                LABRES.append(Pop(Item_list,0))
+            for i in range(self.NRES):
+                if LABRES[i] != self.LABRES[i]:
+                    print '(warning: BOX differs!)',
+                    break
+
+            self.IGRPER = []
+            for i in range(self.NATOM):
+                self.IGRPER.append(eval(Pop(Item_list,0)))
+
+            self.ISMPER = []
+            for i in range(self.NATOM):
+                self.ISMPER.append(eval(Pop(Item_list,0)))
+
+            self.ALMPER = []
+            for i in range(self.NATOM):
+                self.ALMPER.append(eval(Pop(Item_list,0)))
+
+            self.IAPER = []
+            for i in range(self.NATOM):
+                self.IAPER.append(eval(Pop(Item_list,0)))
+
+            self.IACPER = []
+            for i in range(self.NATOM):
+                self.IACPER.append(eval(Pop(Item_list,0)))
+
+            self.CGPER = []
+            for i in range(self.NATOM):
+                self.CGPER.append(eval(Pop(Item_list,0)))
+
+        #....................................................
+
+        self.IPOL = 0
+        if self.IPOL == 1:
+            if len(Item_list) < self.NATOM:
+                print '(error: File too short!)'
+                return -1
+	    print 'Reading Polarizability Data. For details, refer to online AMBER format manual'
+            self.ATPOL = []
+            for i in range(self.NATOM):
+                self.ATPOL.append(eval(Pop(Item_list,0)))
+
+            if self.IFPERT == 1:
+                if len(Item_list) < self.NATOM:
+                    print '(error: File too short!)'
+                    return -1
+                self.ATPOL1 = []
+                for i in range(self.NATOM):
+                    self.ATPOL1.append(eval(Pop(Item_list,0)))
+
+        #....................................................
+
+        if len(Item_list):
+            print '(warning: File too large!)',
+
+        print 'done.'
+        self.TOP_is_read = 1
+
+
+def Convert_Amber_files(crd_filepath, top_filepath, data_filepath):
+    'Handle the whole conversion process'
+    print
+    print 'Welcome to amber2lammps, a program to convert Amber files to Lammps format!'
+    print
+
+    a = Amber()
+    a.Read_CRD(crd_filepath)
+    if a.CRD_is_read:
+        a.Read_TOP(top_filepath)
+        if a.TOP_is_read:
+            l = a.Coerce_to_Lammps()
+            l.Write_Lammps(data_filepath)
+            del l
+    del a
+    print
+
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 026bc9c..3afaac6 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -37,6 +37,7 @@
 import tempfile
 import os
 import sys
+from .amber2lammps import *
 
 def exports(o):
     __all__.append(o.__name__)
@@ -54,20 +55,58 @@ class LAMMPSPotential(EnergyModelBase):
     def __init__(self, **kwargs):
         super(LAMMPSPotential, self).__init__(**kwargs)
         self._prepped = False # is the model prepped?
-        
-        # Other classes have access to these attributes
+        self._lammps_data_path = None
+
+        # For temporary directory
+        # create temporary file system
+        # Create temporary filesystem
+        self.tmpdir = tempfile.mkdtemp()
+        self.saved_umask = os.umask(0077)
+        self.files = []
+
         self.lammps_system = None # Basic LAMMPS system for this molecule
-        self.hbond_group = None # Hydrogen mass 
         self.unit_system = None
-        
+
+    def __exit__(self, exc_type, exc_value, traceback):
+        # Unlink all files
+        for f in self.files:
+            os.unlink(f)
+            os.remove(f)
+
+        # securely remove temporary file system
+        os.umask(self.saved_umask)
+        os.rmdir(self.tmpdir)
+
+        # Delete lammps object
+        del self.lammps_system
+
+    def prep(self):
+        """
+        Drive the construction of the LAMMPS simulation
+        This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
+        there's a new integrator
+        """
+
+        if not self._prepped or self.lammps_system is None:
+            # Create lammps
+            self._create_lammps()
+            self.unit_system = u.UnitSystem(length=u.angstrom, force=u.kcalpermol / u.fs, energy=u.kcalpermol,
+                                            time=u.fs,
+                                            mass=u.gpermol, charge=u.electron_charge)
+
+        self._prepped = True
+
     # calculate potential energy and force
     def calculate(self, requests):
         
         # Recreate system if molecule changed
-        results = self.evaluate_molecule()
+        results = self._evaluate_molecule()
         return results
 
-    def evaluate_molecule(self):
+    #################################################
+    # "Private" methods for managing LAMMPS are below
+
+    def _evaluate_molecule(self):
         # Recreate system if molecule changed
         self.prep()
 
@@ -84,41 +123,29 @@ def evaluate_molecule(self):
         return {'potential_energy': pe * u.kcalpermol,
                 'forces': force_array * u.kcalpermol / u.angstrom}
 
-
     # NOTE: Used by workflows to create lammps formatted data file
-    def export_lammps_data(self)
-	# Ensure force fields are assigned 
-        if 'amber_params' not in self.mol.ff:
-            raise NotImplementedError('Assign forcefield parameters to the system')
-
-       # initialize lammps object
-       formatted_data = self.format_lammps_data()
-       return formatted_data
-
-    def prep(self):
-        """
-        Drive the construction of the LAMMPS simulation
-        This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
-        there's a new integrator
-        """ 
-
-        if not self._prepped or self.lammps_system is None:
-            self.lammps_system = self._create_system()
-            
-            self.unit_system = u.UnitSystem(length=u.angstrom, force=u.kcalpermol/u.fs, energy=u.kcalpermol, time=u.fs,
-                mass=u.gpermol, charge=u.electron_charge)
-
-        self._prepped = True
+    def get_lammps_data_path(self):
+        self.prep()
 
-    #################################################
-    # "Private" methods for managing LAMMPS are below
+        # initialize lammps object
+        return self._lammps_data_path
     
-    def _create_system(self):
+    def _create_lammps(self):
 
         """
         Create a LAMMPS system. Use MDT molecule object to construct a LAMMPS system
 
         """
+        crd_filepath = '/tmp/tmp.crd'
+        top_filepath = '/tmp/tmp.top'
+
+        # Put amber parameters
+        self.mol.ff.amber_params.prmtop.put(top_filepath)
+        self.mol.ff.amber_params.inpcrd.put(crd_filepath)
+
+        # Add file paths to list of files
+        self.files.append(crd_filepath)
+        self.files.append(top_filepath)
 
         # Ensure force fields are assigned 
         if 'amber_params' not in self.mol.ff:
@@ -130,19 +157,18 @@ def _create_system(self):
         lmp = lammps()
         pylmp = PyLammps(ptr=lmp)
 
-        # create temporary file system
-        tmpdir = tempfile.mkdtemp()
-        saved_umask = os.umask(0077)
-        formatted_data = self.format_lammps_data()
-        print formatted_data
-
         # Create temperary data file
         predictable_filename = 'data.lammps_mol'
-        data_path = os.path.join(tmpdir, predictable_filename)
+        data_path = os.path.join(self.tmpdir, predictable_filename)
+
+        # Add file paths to list of files
+        self.files.append(data_path)
+        self._lammps_data_path = data_path
 
-        with open(data_path, "w") as lammps_data:
-            lammps_data.write(formatted_data)
+        # Convert amber params files to lammps data
+        Convert_Amber_files(crd_filepath, top_filepath, data_path)
 
+        # Set basic parameters. Convert_Amber_files uses harmonic style
         pylmp.command("units real")
         pylmp.command("dimension 3")
         pylmp.command("atom_style full")
@@ -154,249 +180,55 @@ def _create_system(self):
         pylmp.command("kspace_style pppm 0.0001")
         pylmp.command("read_data " + data_path)
 
-        pylmp.command("neighbor    2.0 bin")
-        # pylmp.command("neigh_modify    delay 5")
-
-        # securely remove temporary filesystem
-        os.remove(data_path)
-        os.umask(saved_umask)
-        os.rmdir(tmpdir)
-
-        return pylmp
-
-    # LAMMPS UNITS:
-    # For style real, these are the units:
-
-    # mass = grams/mole
-    # distance = Angstroms
-    # time = femtoseconds
-    # energy = Kcal/mole
-    # velocity = Angstroms/femtosecond
-    # force = Kcal/mole-Angstrom
-    # torque = Kcal/mole
-    # temperature = Kelvin
-    # pressure = atmospheres
-    # dynamic viscosity = Poise
-    # charge = multiple of electron charge (1.0 is a proton)
-    # dipole = charge*Angstroms
-    # electric field = volts/Angstrom
-    # density = gram/cm^dim
-
-    # See http://parmed.github.io/ParmEd/html/index.html for ParmEd units
-    
-    def format_lammps_data(self):
-        """
-        Parse molecule and force fields info to generate a formatted data
-
-        """    
-        # Create parmed object
-        self.mol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')
-        parmedmol = med.load_file('/tmp/tmp.prmtop')
-
-         # Get non-bond atom types
-        parmedmol.fill_LJ()
-        max_idx = 0
-        for nonbond_idx in parmedmol.LJ_types.itervalues():
-            if nonbond_idx > max_idx:
-                max_idx = nonbond_idx
-
-        datalines =  ""
-        
-        datalines += "LAMMPS Description\r\n\r\n"
-        datalines += "{0} atoms\r\n".format(len(parmedmol.atoms))
-        datalines += "{0} bonds\r\n".format(len(parmedmol.bonds))
-        datalines += "{0} angles\r\n".format(len(parmedmol.angles))
-        datalines += "{0} dihedrals\r\n".format(len(parmedmol.dihedrals))
-        datalines += "{0} impropers\r\n".format(len(parmedmol.impropers))
-        datalines += "\r\n"
-                         
-        datalines += "{0} atom types\r\n".format(max_idx)
-        if len(parmedmol.bond_types) > 0:
-            datalines += "{0} bond types\r\n".format(len(parmedmol.bond_types))
-        if len(parmedmol.angle_types) > 0:
-            datalines += "{0} angle types\r\n".format(len(parmedmol.angle_types))
-        if len(parmedmol.dihedral_types) > 0:
-            datalines += "{0} dihedral types\r\n".format(len(parmedmol.dihedral_types))
-        if len(parmedmol.improper_types) > 0:
-            datalines += "{0} improper types\r\n".format(len(parmedmol.improper_types))
-    
-        datalines += "\r\n"
-
-        # TODO: calculate lo and hi coordinates for Box size
-        xlo = xhi = ylo = yhi = zlo = zhi = None
-        for atom in self.mol.atoms:
-            if xlo == None:
-                xlo = atom.x.value_in(u.angstrom)
-                xhi = atom.x.value_in(u.angstrom)
-                ylo = atom.y.value_in(u.angstrom)
-                yhi = atom.y.value_in(u.angstrom)
-                zlo = atom.z.value_in(u.angstrom)
-                zhi = atom.z.value_in(u.angstrom)
-            else:
-                xlo = min(xlo, atom.x.value_in(u.angstrom))
-                xhi = max(xhi, atom.x.value_in(u.angstrom))
-                ylo = min(ylo, atom.y.value_in(u.angstrom))
-                yhi = max(yhi, atom.y.value_in(u.angstrom))
-                zlo = min(zlo, atom.z.value_in(u.angstrom))
-                zhi = max(zhi, atom.z.value_in(u.angstrom))
-
-        datalines += "{0} {1} xlo xhi\r\n".format(xlo-50, xhi+50)
-        datalines += "{0} {1} ylo yhi\r\n".format(ylo-50, yhi+50)
-        datalines += "{0} {1} zlo zhi\r\n".format(zlo-50, zhi+50)
-
-        datalines += "\r\n"
-
-        # Masses - atom types
-        datalines += "Masses\r\n\r\n"
-        for i in range(1, max_idx+1):
-            for atom in parmedmol.atoms:
-                if atom.atomic_number == 1 and self.hbond_group is None:
-                    self.hbond_group = atom.mass
-                if atom.nb_idx == i:
-                    datalines += "{0} {1}\r\n".format(i, atom.mass)
-                    break
-        datalines += "\r\n"
-        
-        # Pair coefficients                   
-        datalines += "Pair Coeffs\r\n\r\n"
-        for i in range(1, max_idx+1):
-            for atom in parmedmol.atoms:
-                if atom.nb_idx == i:
-                    datalines += "{0} {1} {2} {3} {4}\r\n".format(i, atom.epsilon, atom.sigma, atom.epsilon_14, atom.sigma_14)
-                    break
-        datalines += "\r\n"
-                    
-        # Bond Coeffs - Harmonic
-
-        if parmedmol.bond_types:
-            datalines += "Bond Coeffs\r\n\r\n"
-            for bt in parmedmol.bond_types:
-                datalines += "{0} {1} {2}\r\n".format(bt.idx+1, bt.k, bt.req)
-            
-            datalines += "\r\n"
-
-        # Angle Coeffs - Harmonic
-        if parmedmol.angle_types:
-            datalines += "Angle Coeffs\r\n\r\n"
-            for at in parmedmol.angle_types:
-                datalines +="{0} {1} {2}\r\n".format(at.idx+1, at.k, at.theteq)
-           
-            datalines +="\r\n"
-
-
-        # Dihedral Coeffs - Charmm
-        if parmedmol.dihedral_types:
-            datalines += "Dihedral Coeffs\r\n\r\n"
-            for dt in parmedmol.dihedral_types:
-                datalines += "{0} {1} {2} {3}\r\n".format(dt.idx+1, dt.phi_k, (-1 if dt.phase >= 180 else 1), dt.per)
-            
-            datalines += "\r\n" 
-
-
-        # Improper Coeffs - Harmonic
-        if parmedmol.improper_types:
-            datalines += "Improper Coeffs\r\n\r\n"
-            for it in parmedmol.improper_types:
-                datalines += "{0} {1} {2}\r\n".format(it.idx+1, it.psi_k, it.psi_eq)
-            
-            datalines += "\r\n"
-
-
-        # print atoms
-        datalines += "Atoms\r\n\r\n"
-        for atom in parmedmol.atoms:
-            datalines += "{0} {1} {2} {3} ".format(atom.idx+1, atom.residue.idx+1, atom.nb_idx, atom.charge)
-            if not self.mol.positions.any():        
-                datalines += "{0} {1} {2} ".format(0.00, 0.00, 0.00)    
-            else:
-                pos = self.mol.positions[atom.idx]
-                datalines += "{0} {1} {2} ".format(pos[0].value_in(u.angstrom), pos[1].value_in(u.angstrom), 
-                    pos[2].value_in(u.angstrom))
-            datalines += "{0} {1} {2}\r\n".format(0, 0, 0) # nx, ny, nz not defined    
-
-        datalines += "\r\n"
-
-
-        # print velocities
-        datalines += "Velocities\r\n\r\n"
-        for atom in self.mol.atoms:
-            xvel = atom.vx.value_in(u.angstrom/u.fs)
-            yvel = atom.vy.value_in(u.angstrom/u.fs)
-            zvel = atom.vz.value_in(u.angstrom/u.fs)
-            datalines += "{0} {1} {2} {3}\r\n".format(atom.index+1, xvel, yvel, zvel)
-            
-        datalines += "\r\n"
-
-
-        # print bonds
-        datalines += "Bonds\r\n\r\n"
-        for idx, bond in enumerate(parmedmol.bonds):
-            datalines += "{0} {1} {2} {3}\r\n".format(idx+1, bond.type.idx+1, 
-              bond.atom1.idx+1, bond.atom2.idx+1)
-            
-        datalines += "\r\n"
-
-
-        # print angles
-        datalines += "Angles\r\n\r\n"
-        for idx, angle in enumerate(parmedmol.angles):
-            datalines += "{0} {1} {2} {3} {4}\r\n".format(idx+1, angle.type.idx+1,
-              angle.atom1.idx+1, 
-              angle.atom2.idx+1, angle.atom3.idx+1)
-            
-        datalines += "\r\n"
-
-
-        # print dihedrals
-        if parmedmol.dihedrals:
-            datalines += "Dihedrals\r\n\r\n"
-            for idx, di in enumerate(parmedmol.dihedrals):
-                datalines += "{0} {1} {2} {3} {4} {5}\r\n".format(idx+1, di.type.idx+1, 
-                  di.atom1.idx+1, di.atom2.idx+1, 
-                  di.atom3.idx+1, di.atom4.idx+1)
-                
-            datalines += "\r\n"
-
-
-        # print impropers
-        if parmedmol.impropers:
-            datalines += "Impropers\r\n\r\n"
-            for im in parmedmol.impropers:
-                datalines += "{0} {1} {2} {3} {4} {5}\r\n".format(im.idx+1, im.type.idx+1, 
-                  im.atom1.idx+1, im.atom2.idx+1, 
-                  im.atom3.idx+1, im.atom4.idx+1)
-            
-            datalines += "\r\n"
-
-        # Need both atom types and LAMMPS formatted data for web
-        return datalines
+        # Assign lammps system
+        self.lammps_system = pylmp
 
 @exports
 class LAMMPSInteractive(EnergyModelBase):
-    NAME_AFFECTED_ATOMS = "affected_atom"
-    NAME_NEARBY_ATOMS = "nearby_atoms"
-    NUM_AFFECTED_RADIUS = 5
-
-    PARAMETERS = [
-        mdt.parameters.Parameter(
-            'affected_atom', 'Atom affected by user\'s interaction', type=mdt.molecules.Atom, default=None)]
 
     def __init__(self, **kwargs):
         super(LAMMPSInteractive, self).__init__(**kwargs)
         self._prepped = False   # is the model prepped?
+
+        # LAMMPSPotential model object
         self._potential_model = None
+        self.lammps_system = None  # Get from potential model
+        self.unit_system = None    # Get from potential model
+        self.tmpdir = None
+        self.saved_umask = None
+        self.files = None
+
         self._calculated_properties = None
+        self.affected_atoms = None  # atom that the user is directly interacting with
+        self.force_vector = None   # force that acts on the molecule
 
-        self._affected_atom = None  # atom that the user is directly interacting with
-        self._force_vector = None   # force that acts on the molecule
-        self._initial_position = None   # initial position of atom that the user is interacting with
-        self._saved_positions = []  # Saved positions of the affected atom and its nearby atoms
-        self._desired_position = None   # desired position of the affected atom
-        self._stretch_factor = None     # stretch factor of the affected atom's neighbor atoms due to indirect force
+    def __exit__(self, exc_type, exc_value, traceback):
+        # Delete LAMMPS potential model
+        del self._potential_model
 
-        self.lammps_system = None   # LAMMPS object for this molecule
-        self.hbond_group = None
-        self.unit_system = None
+    def prep(self):
+        """
+        Drive the construction of the LAMMPS simulation
+        This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
+        there's a new integrator
+        """
+
+        if not self._prepped or self._potential_model is None or self.lammps_system is None:
+            self._potential_model = mdt.models.LAMMPSPotential()
+            self._potential_model.mol = self.mol
+
+            self._potential_model.prep()
+
+            self._calculated_properties = None
+
+            # Get settings from LAMMPSPotential model
+            self.lammps_system = self._potential_model.lammps_system
+            self.unit_system = self._potential_model.unit_system
+            self.tmpdir = self._potential_model.tmpdir
+            self.saved_umask = self._potential_model.saved_umask
+            self.files = self._potential_model.files
+
+        self._prepped = True
 
     def calculate(self, requests):
         '''
@@ -406,118 +238,43 @@ def calculate(self, requests):
         
         # Recreate system if molecule changed
         if self._calculated_properties is None:
-            self.prep()
-            self._calculated_properties = self._potential_model.evaluate_molecule()
+            self._calculated_properties = self._potential_model.calculate()
 
         return self._calculated_properties
-
-    def render_molecule(self, traj=None):
-        '''
-            For interactive purposes, reset the atom of interest to desired position based on force applied by user
-            Call this function after each round of simulation
-        '''
-        if self._desired_position is None:
-            raise ValueError("Can't call reset position before running any interactive simulation!")
-
-        # Save positions after simulation
-        for idx in range(0, self.NUM_AFFECTED_RADIUS*2+1):
-            nearby_atom_pos = self.mol.positions[self._affected_atom.index - self.NUM_AFFECTED_RADIUS + idx].copy()
-            if traj is not None:
-                nearby_atom_pos = traj.positions[self._affected_atom.index - self.NUM_AFFECTED_RADIUS + idx].copy()
-
-            self._saved_positions.insert(idx, nearby_atom_pos)
-
-        # render appropriate positions to affected atom + nearby atoms
-        self.mol.positions[self._affected_atom.index] = self._desired_position
-        if traj is not None:
-            traj.positions[self._affected_atom.index] = self._desired_position
-
-        for i in xrange(self.NUM_AFFECTED_RADIUS):
-            self.mol.positions[self._affected_atom.index - (i + 1)] += self._stretch_factor.copy()
-            self.mol.positions[self._affected_atom.index + (i + 1)] += self._stretch_factor.copy()
-
-            if traj is not None:
-                traj.positions[self._affected_atom.index - (i + 1)] += self._stretch_factor.copy()
-                traj.positions[self._affected_atom.index + (i + 1)] += self._stretch_factor.copy()
-
-    def finish_interaction(self):
+    
+    def apply_force(self, atoms, vector):
         '''
-            When the user is done interacting with the molecule (i.e. lets go of the mouse), 
-            reset the atom's position to chemicaly-correct position
-
-            Prior to next interaction, reset the model
+            :param atoms: atoms to apply force
+            :param vector: amount of force to apply to atoms in kcal/mol/angstrom
         '''
-        if self._saved_positions is None:
-            raise ValueError("Can't finish interaction if haven't run any!")
+        if atoms is None or vector is None:
+            raise ValueError('One or more argument(s) missing!')
 
-        # Save positions after simulation
-        for idx in range(0, self.NUM_AFFECTED_RADIUS*2+1):
-            saved_pos = self._saved_positions[idx];
-            self.mol.positions[self._affected_atom.index - self.NUM_AFFECTED_RADIUS + idx] = saved_pos
+        vector_real_units = vector.value_in(u.kcalpermol / u.angstrom)
+        
+        # Set internal variables
+        self.affected_atoms = atoms
+        self.force_vector = vector_real_units
 
-    def apply_force(self, new_pos):
+    def reset_force(self):
         '''
-            :param new_pos: amount by which we want to change the selected atom's position
-            Call this function each time user applies a different force (i.e. move the mouse cursor somewhere else)
+            Reset user-added force
         '''
-        pos_vector = new_pos.value_in(u.angstrom)
-        pointer_vector = [10 * p / abs(p) if p != 0.0 else p for p in pos_vector]
-        vel_vector = [p / 65 * 1.0 for p in pos_vector]
-        mass = self._affected_atom.mass.value_in(u.amu)
-        self._force_vector = [v * abs(v) * mass / 2 for v in vel_vector]
-        self._desired_position = self._initial_position + (pointer_vector * u.angstrom)
-        self._stretch_factor = [p / 2 for p in pointer_vector] * u.angstrom
-
-    def prep(self):
-        """
-        Drive the construction of the LAMMPS simulation
-        This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
-        there's a new integrator
-        """
-
-        if self.params.affected_atom is None:
-            raise ValueError("Must initialize energy model with an atom for interaction")
+        self.affected_atoms = None
+        self.force_vector = None
 
-        if not self._prepped or self._potential_model is None or self.lammps_system is None:
-            self._potential_model = mdt.models.LAMMPSPotential()
-            self._potential_model.mol = self.mol
-            self._potential_model.prep()
-            self._calculated_properties = None
-            self.lammps_system = self._potential_model.lammps_system
-
-            # Group affected atom
-            lmps = self.lammps_system
-            self._affected_atom = self.params.affected_atom
-            self._initial_position = self.mol.positions[self._affected_atom.index].copy()
-            group_atom = "group {0} id {1}:{2}".format(self.NAME_AFFECTED_ATOMS,
-                                                       self._affected_atom.index - self.NUM_AFFECTED_RADIUS + 1,
-                                                       self._affected_atom.index + self.NUM_AFFECTED_RADIUS + 1)
-            lmps.command(group_atom.rstrip())
-
-            # Get settings from lammps model
-            self.unit_system = self._potential_model.unit_system
-            self.hbond_group = self._potential_model.hbond_group
-
-        # Apply user force fix
-        if self._force_vector is not None:
-            lmps = self.lammps_system
-            force_vector = self._force_vector
-            print force_vector
-            # lmps.command("fix apply_user_force {0} addforce {1} {2} {3}"
-            #              .format(self.NAME_AFFECTED_ATOMS, force_vector[0], force_vector[1], force_vector[2]))
-
-            lmps.command("fix apply_user_force all addforce {0} {1} {2}".format(force_vector[0],
-                                                                                force_vector[1],
-                                                                                force_vector[2]))
+    def get_lammps_data(self):
+        self.prep()
+        lammps_data_path = self._potential_model.get_lammps_data_path()
 
-        # Dump positions only once throughout the simulation
+        export_data_string = ''
+        with open(lammps_data_path) as data:
+            lines = data.readlines()
+            for line in lines:
+                export_data_string += line
+        data.close()
 
-        # Reset to chemically stable position before resuming interactive simulation
-        if self._saved_positions:
-            for idx in range(0, self.NUM_AFFECTED_RADIUS*2+1):
-                saved_pos = self._saved_positions[idx]
-                self.mol.positions[self._affected_atom.index - self.NUM_AFFECTED_RADIUS + idx] = saved_pos
+        return export_data_string
 
-        self._prepped = True
 
 

From bc562c3d97edf2c50aa9485857f3f333796907ff Mon Sep 17 00:00:00 2001
From: Dayeong Lee 
Date: Fri, 7 Apr 2017 12:55:10 -0700
Subject: [PATCH 40/45] Set simulation box larger than atom xlo, xhi, ylo, yhi,
 zlo, zhi coords to ensure that molecule can move around

---
 moldesign-examples/Untitled1.ipynb | 2951 +++++-----
 moldesign-examples/log.lammps      | 8340 +---------------------------
 moldesign/models/amber2lammps.py   |    6 +-
 3 files changed, 1696 insertions(+), 9601 deletions(-)

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index cee7884..1cd63b7 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -78,7 +78,7 @@
    },
    "outputs": [],
    "source": [
-    "mol = mdt.Molecule(mol.residues[0:5])"
+    "mol = mdt.Molecule(mol.residues[1:10])"
    ]
   },
   {
@@ -95,34 +95,18 @@
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "cc471eddd41e4dae855a017dc65b681d"
+       "model_id": "e3a70a9030a641019e8a13134d68cbfa"
       }
      },
      "metadata": {},
      "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Done parameterizing\n"
-     ]
     }
    ],
    "source": [
-    "mdmol = mdt.assign_forcefield(mol)\n",
-    "atom = mdmol.atoms[13]\n",
-    "print \"Done parameterizing\""
+    "mdmol = mdt.assign_forcefield(mol)"
    ]
   },
   {
@@ -136,92 +120,155 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "ATOM      1  N   LEU 1   1      10.367  29.903  18.753  0.00  0.00           N  \n",
-      "ATOM      2  H   LEU 1   1       9.608  30.434  19.156  0.00  0.00           H  \n",
-      "ATOM      3  H2  LEU 1   1      10.313  29.972  17.747  0.00  0.00           H  \n",
-      "ATOM      4  H3  LEU 1   1      11.223  30.147  19.230  0.00  0.00           H  \n",
-      "ATOM      5  CA  LEU 1   1      10.139  28.458  19.063  0.00  0.00           C  \n",
-      "ATOM      6  HA  LEU 1   1      10.058  27.884  18.140  0.00  0.00           H  \n",
-      "ATOM      7  CB  LEU 1   1      11.320  27.909  19.881  0.00  0.00           C  \n",
-      "ATOM      8  HB2 LEU 1   1      12.162  28.232  19.268  0.00  0.00           H  \n",
-      "ATOM      9  HB3 LEU 1   1      11.307  28.480  20.809  0.00  0.00           H  \n",
-      "ATOM     10  CG  LEU 1   1      11.465  26.413  20.202  0.00  0.00           C  \n",
-      "ATOM     11  HG  LEU 1   1      12.445  26.239  20.647  0.00  0.00           H  \n",
-      "ATOM     12  CD1 LEU 1   1      10.381  25.970  21.174  0.00  0.00           C  \n",
-      "ATOM     13 HD11 LEU 1   1       9.401  26.144  20.730  0.00  0.00           H  \n",
-      "ATOM     14 HD12 LEU 1   1      10.498  24.908  21.391  0.00  0.00           H  \n",
-      "ATOM     15 HD13 LEU 1   1      10.466  26.541  22.099  0.00  0.00           H  \n",
-      "ATOM     16  CD2 LEU 1   1      11.411  25.600  18.911  0.00  0.00           C  \n",
-      "ATOM     17 HD21 LEU 1   1      12.224  25.908  18.253  0.00  0.00           H  \n",
-      "ATOM     18 HD22 LEU 1   1      11.514  24.540  19.144  0.00  0.00           H  \n",
-      "ATOM     19 HD23 LEU 1   1      10.457  25.771  18.413  0.00  0.00           H  \n",
-      "ATOM     20  C   LEU 1   1       8.825  28.264  19.831  0.00  0.00           C  \n",
-      "ATOM     21  O   LEU 1   1       8.609  28.856  20.898  0.00  0.00           O  \n",
-      "ATOM     22  N   GLU 1   2       7.938  27.442  19.282  0.00  0.00           N  \n",
-      "ATOM     23  H   GLU 1   2       8.112  27.013  18.384  0.00  0.00           H  \n",
-      "ATOM     24  CA  GLU 1   2       6.670  27.173  19.940  0.00  0.00           C  \n",
-      "ATOM     25  HA  GLU 1   2       6.458  27.950  20.674  0.00  0.00           H  \n",
-      "ATOM     26  CB  GLU 1   2       5.536  27.153  18.905  0.00  0.00           C  \n",
-      "ATOM     27  HB2 GLU 1   2       5.761  26.361  18.191  0.00  0.00           H  \n",
-      "ATOM     28  HB3 GLU 1   2       4.615  26.912  19.436  0.00  0.00           H  \n",
-      "ATOM     29  CG  GLU 1   2       5.362  28.483  18.156  0.00  0.00           C  \n",
-      "ATOM     30  HG2 GLU 1   2       5.025  29.230  18.875  0.00  0.00           H  \n",
-      "ATOM     31  HG3 GLU 1   2       6.343  28.764  17.774  0.00  0.00           H  \n",
-      "ATOM     32  CD  GLU 1   2       4.373  28.407  17.004  0.00  0.00           C  \n",
-      "ATOM     33  OE1 GLU 1   2       3.201  28.052  17.242  0.00  0.00           O  \n",
-      "ATOM     34  OE2 GLU 1   2       4.769  28.715  15.854  0.00  0.00           O  \n",
-      "ATOM     35  C   GLU 1   2       6.745  25.834  20.688  0.00  0.00           C  \n",
-      "ATOM     36  O   GLU 1   2       7.260  24.832  20.172  0.00  0.00           O  \n",
-      "ATOM     37  N   THR 1   3       6.262  25.826  21.924  0.00  0.00           N  \n",
-      "ATOM     38  H   THR 1   3       5.886  26.667  22.339  0.00  0.00           H  \n",
-      "ATOM     39  CA  THR 1   3       6.251  24.597  22.717  0.00  0.00           C  \n",
-      "ATOM     40  HA  THR 1   3       6.835  23.831  22.206  0.00  0.00           H  \n",
-      "ATOM     41  CB  THR 1   3       6.835  24.805  24.111  0.00  0.00           C  \n",
-      "ATOM     42  HB  THR 1   3       6.709  23.889  24.688  0.00  0.00           H  \n",
-      "ATOM     43  CG2 THR 1   3       8.310  25.148  24.024  0.00  0.00           C  \n",
-      "ATOM     44 HG21 THR 1   3       8.437  26.064  23.447  0.00  0.00           H  \n",
-      "ATOM     45 HG22 THR 1   3       8.710  25.293  25.028  0.00  0.00           H  \n",
-      "ATOM     46 HG23 THR 1   3       8.845  24.334  23.535  0.00  0.00           H  \n",
-      "ATOM     47  OG1 THR 1   3       6.134  25.868  24.757  0.00  0.00           O  \n",
-      "ATOM     48  HG1 THR 1   3       6.497  26.004  25.635  0.00  0.00           H  \n",
-      "ATOM     49  C   THR 1   3       4.810  24.135  22.868  0.00  0.00           C  \n",
-      "ATOM     50  O   THR 1   3       3.882  24.944  22.860  0.00  0.00           O  \n",
-      "ATOM     51  N   PHE 1   4       4.627  22.826  23.001  0.00  0.00           N  \n",
-      "ATOM     52  H   PHE 1   4       5.424  22.206  22.999  0.00  0.00           H  \n",
-      "ATOM     53  CA  PHE 1   4       3.301  22.245  23.141  0.00  0.00           C  \n",
-      "ATOM     54  HA  PHE 1   4       2.590  23.004  23.469  0.00  0.00           H  \n",
-      "ATOM     55  CB  PHE 1   4       2.836  21.690  21.793  0.00  0.00           C  \n",
-      "ATOM     56  HB2 PHE 1   4       3.612  21.009  21.444  0.00  0.00           H  \n",
-      "ATOM     57  HB3 PHE 1   4       1.884  21.161  21.842  0.00  0.00           H  \n",
-      "ATOM     58  CG  PHE 1   4       2.686  22.748  20.738  0.00  0.00           C  \n",
-      "ATOM     59  CD1 PHE 1   4       3.776  23.144  19.973  0.00  0.00           C  \n",
-      "ATOM     60  HD1 PHE 1   4       4.728  22.627  20.093  0.00  0.00           H  \n",
-      "ATOM     61  CE1 PHE 1   4       3.661  24.194  19.056  0.00  0.00           C  \n",
-      "ATOM     62  HE1 PHE 1   4       4.522  24.500  18.461  0.00  0.00           H  \n",
-      "ATOM     63  CZ  PHE 1   4       2.441  24.850  18.904  0.00  0.00           C  \n",
-      "ATOM     64  HZ  PHE 1   4       2.349  25.670  18.192  0.00  0.00           H  \n",
-      "ATOM     65  CE2 PHE 1   4       1.339  24.458  19.662  0.00  0.00           C  \n",
-      "ATOM     66  HE2 PHE 1   4       0.381  24.966  19.546  0.00  0.00           H  \n",
-      "ATOM     67  CD2 PHE 1   4       1.467  23.407  20.575  0.00  0.00           C  \n",
-      "ATOM     68  HD2 PHE 1   4       0.609  23.094  21.169  0.00  0.00           H  \n",
-      "ATOM     69  C   PHE 1   4       3.342  21.129  24.166  0.00  0.00           C  \n",
-      "ATOM     70  O   PHE 1   4       4.404  20.554  24.413  0.00  0.00           O  \n",
-      "ATOM     71  N   PRO 1   5       2.195  20.816  24.794  0.00  0.00           N  \n",
-      "ATOM     72  CD  PRO 1   5       0.893  21.496  24.682  0.00  0.00           C  \n",
-      "ATOM     73  HD2 PRO 1   5       0.349  21.124  23.813  0.00  0.00           H  \n",
-      "ATOM     74  HD3 PRO 1   5       1.039  22.572  24.585  0.00  0.00           H  \n",
-      "ATOM     75  CG  PRO 1   5       0.234  21.122  25.978  0.00  0.00           C  \n",
-      "ATOM     76  HG2 PRO 1   5      -0.851  21.183  25.888  0.00  0.00           H  \n",
-      "ATOM     77  HG3 PRO 1   5       0.569  21.778  26.781  0.00  0.00           H  \n",
-      "ATOM     78  CB  PRO 1   5       0.686  19.710  26.216  0.00  0.00           C  \n",
-      "ATOM     79  HB2 PRO 1   5       0.120  19.062  25.547  0.00  0.00           H  \n",
-      "ATOM     80  HB3 PRO 1   5       0.602  19.339  27.238  0.00  0.00           H  \n",
-      "ATOM     81  CA  PRO 1   5       2.151  19.740  25.792  0.00  0.00           C  \n",
-      "ATOM     82  HA  PRO 1   5       2.836  19.980  26.605  0.00  0.00           H  \n",
-      "ATOM     83  C   PRO 1   5       2.559  18.416  25.160  0.00  0.00           C  \n",
-      "ATOM     84  O   PRO 1   5       2.320  18.174  23.964  0.00  0.00           O  \n",
-      "ATOM     85  OXT PRO 1   5       3.024  17.512  25.851  0.00  0.00           O  \n",
-      "TER      86      PRO 1   5\n",
+      "ATOM      1  N   GLU 1   1       7.938  27.442  19.282  0.00  0.00           N  \n",
+      "ATOM      2  H   GLU 1   1       8.552  26.659  19.452  0.00  0.00           H  \n",
+      "ATOM      3  H2  GLU 1   1       8.313  28.256  19.748  0.00  0.00           H  \n",
+      "ATOM      4  H3  GLU 1   1       7.724  27.478  18.296  0.00  0.00           H  \n",
+      "ATOM      5  CA  GLU 1   1       6.670  27.173  19.940  0.00  0.00           C  \n",
+      "ATOM      6  HA  GLU 1   1       6.458  27.950  20.674  0.00  0.00           H  \n",
+      "ATOM      7  CB  GLU 1   1       5.536  27.153  18.905  0.00  0.00           C  \n",
+      "ATOM      8  HB2 GLU 1   1       5.761  26.361  18.191  0.00  0.00           H  \n",
+      "ATOM      9  HB3 GLU 1   1       4.615  26.912  19.436  0.00  0.00           H  \n",
+      "ATOM     10  CG  GLU 1   1       5.362  28.483  18.156  0.00  0.00           C  \n",
+      "ATOM     11  HG2 GLU 1   1       5.025  29.230  18.875  0.00  0.00           H  \n",
+      "ATOM     12  HG3 GLU 1   1       6.343  28.764  17.774  0.00  0.00           H  \n",
+      "ATOM     13  CD  GLU 1   1       4.373  28.407  17.004  0.00  0.00           C  \n",
+      "ATOM     14  OE1 GLU 1   1       3.201  28.052  17.242  0.00  0.00           O  \n",
+      "ATOM     15  OE2 GLU 1   1       4.769  28.715  15.854  0.00  0.00           O  \n",
+      "ATOM     16  C   GLU 1   1       6.745  25.834  20.688  0.00  0.00           C  \n",
+      "ATOM     17  O   GLU 1   1       7.260  24.832  20.172  0.00  0.00           O  \n",
+      "ATOM     18  N   THR 1   2       6.262  25.826  21.924  0.00  0.00           N  \n",
+      "ATOM     19  H   THR 1   2       5.886  26.667  22.339  0.00  0.00           H  \n",
+      "ATOM     20  CA  THR 1   2       6.251  24.597  22.717  0.00  0.00           C  \n",
+      "ATOM     21  HA  THR 1   2       6.835  23.831  22.206  0.00  0.00           H  \n",
+      "ATOM     22  CB  THR 1   2       6.835  24.805  24.111  0.00  0.00           C  \n",
+      "ATOM     23  HB  THR 1   2       6.709  23.889  24.688  0.00  0.00           H  \n",
+      "ATOM     24  CG2 THR 1   2       8.310  25.148  24.024  0.00  0.00           C  \n",
+      "ATOM     25 HG21 THR 1   2       8.437  26.064  23.447  0.00  0.00           H  \n",
+      "ATOM     26 HG22 THR 1   2       8.710  25.293  25.028  0.00  0.00           H  \n",
+      "ATOM     27 HG23 THR 1   2       8.845  24.334  23.535  0.00  0.00           H  \n",
+      "ATOM     28  OG1 THR 1   2       6.134  25.868  24.757  0.00  0.00           O  \n",
+      "ATOM     29  HG1 THR 1   2       6.497  26.004  25.635  0.00  0.00           H  \n",
+      "ATOM     30  C   THR 1   2       4.810  24.135  22.868  0.00  0.00           C  \n",
+      "ATOM     31  O   THR 1   2       3.882  24.944  22.860  0.00  0.00           O  \n",
+      "ATOM     32  N   PHE 1   3       4.627  22.826  23.001  0.00  0.00           N  \n",
+      "ATOM     33  H   PHE 1   3       5.424  22.206  22.999  0.00  0.00           H  \n",
+      "ATOM     34  CA  PHE 1   3       3.301  22.245  23.141  0.00  0.00           C  \n",
+      "ATOM     35  HA  PHE 1   3       2.590  23.004  23.469  0.00  0.00           H  \n",
+      "ATOM     36  CB  PHE 1   3       2.836  21.690  21.793  0.00  0.00           C  \n",
+      "ATOM     37  HB2 PHE 1   3       3.612  21.009  21.444  0.00  0.00           H  \n",
+      "ATOM     38  HB3 PHE 1   3       1.884  21.161  21.842  0.00  0.00           H  \n",
+      "ATOM     39  CG  PHE 1   3       2.686  22.748  20.738  0.00  0.00           C  \n",
+      "ATOM     40  CD1 PHE 1   3       3.776  23.144  19.973  0.00  0.00           C  \n",
+      "ATOM     41  HD1 PHE 1   3       4.728  22.627  20.093  0.00  0.00           H  \n",
+      "ATOM     42  CE1 PHE 1   3       3.661  24.194  19.056  0.00  0.00           C  \n",
+      "ATOM     43  HE1 PHE 1   3       4.522  24.500  18.461  0.00  0.00           H  \n",
+      "ATOM     44  CZ  PHE 1   3       2.441  24.850  18.904  0.00  0.00           C  \n",
+      "ATOM     45  HZ  PHE 1   3       2.349  25.670  18.192  0.00  0.00           H  \n",
+      "ATOM     46  CE2 PHE 1   3       1.339  24.458  19.662  0.00  0.00           C  \n",
+      "ATOM     47  HE2 PHE 1   3       0.381  24.966  19.546  0.00  0.00           H  \n",
+      "ATOM     48  CD2 PHE 1   3       1.467  23.407  20.575  0.00  0.00           C  \n",
+      "ATOM     49  HD2 PHE 1   3       0.609  23.094  21.169  0.00  0.00           H  \n",
+      "ATOM     50  C   PHE 1   3       3.342  21.129  24.166  0.00  0.00           C  \n",
+      "ATOM     51  O   PHE 1   3       4.404  20.554  24.413  0.00  0.00           O  \n",
+      "ATOM     52  N   PRO 1   4       2.195  20.816  24.794  0.00  0.00           N  \n",
+      "ATOM     53  CD  PRO 1   4       0.893  21.496  24.682  0.00  0.00           C  \n",
+      "ATOM     54  HD2 PRO 1   4       0.349  21.124  23.813  0.00  0.00           H  \n",
+      "ATOM     55  HD3 PRO 1   4       1.039  22.572  24.585  0.00  0.00           H  \n",
+      "ATOM     56  CG  PRO 1   4       0.234  21.122  25.978  0.00  0.00           C  \n",
+      "ATOM     57  HG2 PRO 1   4      -0.851  21.183  25.888  0.00  0.00           H  \n",
+      "ATOM     58  HG3 PRO 1   4       0.569  21.778  26.781  0.00  0.00           H  \n",
+      "ATOM     59  CB  PRO 1   4       0.686  19.710  26.216  0.00  0.00           C  \n",
+      "ATOM     60  HB2 PRO 1   4       0.120  19.062  25.547  0.00  0.00           H  \n",
+      "ATOM     61  HB3 PRO 1   4       0.602  19.339  27.238  0.00  0.00           H  \n",
+      "ATOM     62  CA  PRO 1   4       2.151  19.740  25.792  0.00  0.00           C  \n",
+      "ATOM     63  HA  PRO 1   4       2.836  19.980  26.605  0.00  0.00           H  \n",
+      "ATOM     64  C   PRO 1   4       2.559  18.416  25.160  0.00  0.00           C  \n",
+      "ATOM     65  O   PRO 1   4       2.320  18.174  23.964  0.00  0.00           O  \n",
+      "ATOM     66  N   LEU 1   5       3.177  17.567  25.974  0.00  0.00           N  \n",
+      "ATOM     67  H   LEU 1   5       3.384  17.840  26.924  0.00  0.00           H  \n",
+      "ATOM     68  CA  LEU 1   5       3.592  16.251  25.532  0.00  0.00           C  \n",
+      "ATOM     69  HA  LEU 1   5       4.403  16.332  24.808  0.00  0.00           H  \n",
+      "ATOM     70  CB  LEU 1   5       4.090  15.446  26.736  0.00  0.00           C  \n",
+      "ATOM     71  HB2 LEU 1   5       4.997  15.956  27.059  0.00  0.00           H  \n",
+      "ATOM     72  HB3 LEU 1   5       3.341  15.504  27.525  0.00  0.00           H  \n",
+      "ATOM     73  CG  LEU 1   5       4.407  13.981  26.443  0.00  0.00           C  \n",
+      "ATOM     74  HG  LEU 1   5       3.538  13.512  25.982  0.00  0.00           H  \n",
+      "ATOM     75  CD1 LEU 1   5       5.598  13.881  25.499  0.00  0.00           C  \n",
+      "ATOM     76 HD11 LEU 1   5       6.468  14.349  25.960  0.00  0.00           H  \n",
+      "ATOM     77 HD12 LEU 1   5       5.815  12.832  25.297  0.00  0.00           H  \n",
+      "ATOM     78 HD13 LEU 1   5       5.365  14.390  24.564  0.00  0.00           H  \n",
+      "ATOM     79  CD2 LEU 1   5       4.685  13.244  27.755  0.00  0.00           C  \n",
+      "ATOM     80 HD21 LEU 1   5       3.807  13.303  28.398  0.00  0.00           H  \n",
+      "ATOM     81 HD22 LEU 1   5       4.911  12.199  27.544  0.00  0.00           H  \n",
+      "ATOM     82 HD23 LEU 1   5       5.535  13.705  28.258  0.00  0.00           H  \n",
+      "ATOM     83  C   LEU 1   5       2.453  15.499  24.859  0.00  0.00           C  \n",
+      "ATOM     84  O   LEU 1   5       2.630  14.941  23.782  0.00  0.00           O  \n",
+      "ATOM     85  N   ASP 1   6       1.271  15.511  25.470  0.00  0.00           N  \n",
+      "ATOM     86  H   ASP 1   6       1.131  15.967  26.360  0.00  0.00           H  \n",
+      "ATOM     87  CA  ASP 1   6       0.163  14.754  24.900  0.00  0.00           C  \n",
+      "ATOM     88  HA  ASP 1   6       0.456  13.714  24.754  0.00  0.00           H  \n",
+      "ATOM     89  CB  ASP 1   6      -1.038  14.795  25.848  0.00  0.00           C  \n",
+      "ATOM     90  HB2 ASP 1   6      -0.681  14.706  26.874  0.00  0.00           H  \n",
+      "ATOM     91  HB3 ASP 1   6      -1.515  15.765  25.712  0.00  0.00           H  \n",
+      "ATOM     92  CG  ASP 1   6      -2.043  13.693  25.565  0.00  0.00           C  \n",
+      "ATOM     93  OD1 ASP 1   6      -1.635  12.534  25.462  0.00  0.00           O  \n",
+      "ATOM     94  OD2 ASP 1   6      -3.255  13.989  25.469  0.00  0.00           O  \n",
+      "ATOM     95  C   ASP 1   6      -0.227  15.218  23.500  0.00  0.00           C  \n",
+      "ATOM     96  O   ASP 1   6      -0.656  14.421  22.674  0.00  0.00           O  \n",
+      "ATOM     97  N   VAL 1   7      -0.084  16.513  23.246  0.00  0.00           N  \n",
+      "ATOM     98  H   VAL 1   7       0.221  17.151  23.967  0.00  0.00           H  \n",
+      "ATOM     99  CA  VAL 1   7      -0.395  17.055  21.933  0.00  0.00           C  \n",
+      "ATOM    100  HA  VAL 1   7      -1.361  16.695  21.579  0.00  0.00           H  \n",
+      "ATOM    101  CB  VAL 1   7      -0.437  18.589  22.000  0.00  0.00           C  \n",
+      "ATOM    102  HB  VAL 1   7       0.463  18.948  22.500  0.00  0.00           H  \n",
+      "ATOM    103  CG1 VAL 1   7      -0.508  19.176  20.604  0.00  0.00           C  \n",
+      "ATOM    104 HG11 VAL 1   7      -1.408  18.818  20.104  0.00  0.00           H  \n",
+      "ATOM    105 HG12 VAL 1   7      -0.537  20.264  20.668  0.00  0.00           H  \n",
+      "ATOM    106 HG13 VAL 1   7       0.370  18.869  20.035  0.00  0.00           H  \n",
+      "ATOM    107  CG2 VAL 1   7      -1.650  19.012  22.812  0.00  0.00           C  \n",
+      "ATOM    108 HG21 VAL 1   7      -1.575  18.601  23.819  0.00  0.00           H  \n",
+      "ATOM    109 HG22 VAL 1   7      -1.690  20.100  22.866  0.00  0.00           H  \n",
+      "ATOM    110 HG23 VAL 1   7      -2.556  18.639  22.334  0.00  0.00           H  \n",
+      "ATOM    111  C   VAL 1   7       0.644  16.606  20.902  0.00  0.00           C  \n",
+      "ATOM    112  O   VAL 1   7       0.305  16.224  19.783  0.00  0.00           O  \n",
+      "ATOM    113  N   LEU 1   8       1.918  16.629  21.280  0.00  0.00           N  \n",
+      "ATOM    114  H   LEU 1   8       2.192  16.973  22.189  0.00  0.00           H  \n",
+      "ATOM    115  CA  LEU 1   8       2.964  16.231  20.348  0.00  0.00           C  \n",
+      "ATOM    116  HA  LEU 1   8       2.826  16.736  19.392  0.00  0.00           H  \n",
+      "ATOM    117  CB  LEU 1   8       4.342  16.615  20.912  0.00  0.00           C  \n",
+      "ATOM    118  HB2 LEU 1   8       4.375  16.223  21.928  0.00  0.00           H  \n",
+      "ATOM    119  HB3 LEU 1   8       5.103  16.121  20.308  0.00  0.00           H  \n",
+      "ATOM    120  CG  LEU 1   8       4.613  18.134  20.938  0.00  0.00           C  \n",
+      "ATOM    121  HG  LEU 1   8       3.797  18.635  21.459  0.00  0.00           H  \n",
+      "ATOM    122  CD1 LEU 1   8       5.914  18.416  21.652  0.00  0.00           C  \n",
+      "ATOM    123 HD11 LEU 1   8       6.731  17.916  21.131  0.00  0.00           H  \n",
+      "ATOM    124 HD12 LEU 1   8       6.096  19.491  21.665  0.00  0.00           H  \n",
+      "ATOM    125 HD13 LEU 1   8       5.855  18.045  22.675  0.00  0.00           H  \n",
+      "ATOM    126  CD2 LEU 1   8       4.677  18.680  19.520  0.00  0.00           C  \n",
+      "ATOM    127 HD21 LEU 1   8       3.728  18.496  19.016  0.00  0.00           H  \n",
+      "ATOM    128 HD22 LEU 1   8       4.869  19.753  19.551  0.00  0.00           H  \n",
+      "ATOM    129 HD23 LEU 1   8       5.480  18.184  18.975  0.00  0.00           H  \n",
+      "ATOM    130  C   LEU 1   8       2.899  14.741  20.030  0.00  0.00           C  \n",
+      "ATOM    131  O   LEU 1   8       3.188  14.326  18.909  0.00  0.00           O  \n",
+      "ATOM    132  N   VAL 1   9       2.494  13.932  21.003  0.00  0.00           N  \n",
+      "ATOM    133  H   VAL 1   9       2.253  14.295  21.914  0.00  0.00           H  \n",
+      "ATOM    134  CA  VAL 1   9       2.396  12.499  20.784  0.00  0.00           C  \n",
+      "ATOM    135  HA  VAL 1   9       3.218  12.142  20.163  0.00  0.00           H  \n",
+      "ATOM    136  CB  VAL 1   9       2.428  11.736  22.137  0.00  0.00           C  \n",
+      "ATOM    137  HB  VAL 1   9       1.682  12.167  22.805  0.00  0.00           H  \n",
+      "ATOM    138  CG1 VAL 1   9       2.123  10.255  21.922  0.00  0.00           C  \n",
+      "ATOM    139 HG11 VAL 1   9       2.868   9.823  21.254  0.00  0.00           H  \n",
+      "ATOM    140 HG12 VAL 1   9       2.149   9.735  22.880  0.00  0.00           H  \n",
+      "ATOM    141 HG13 VAL 1   9       1.133  10.148  21.478  0.00  0.00           H  \n",
+      "ATOM    142  CG2 VAL 1   9       3.783  11.898  22.778  0.00  0.00           C  \n",
+      "ATOM    143 HG21 VAL 1   9       3.978  12.956  22.955  0.00  0.00           H  \n",
+      "ATOM    144 HG22 VAL 1   9       3.803  11.362  23.727  0.00  0.00           H  \n",
+      "ATOM    145 HG23 VAL 1   9       4.549  11.494  22.117  0.00  0.00           H  \n",
+      "ATOM    146  C   VAL 1   9       1.118  12.099  20.063  0.00  0.00           C  \n",
+      "ATOM    147  O   VAL 1   9       1.143  11.292  19.138  0.00  0.00           O  \n",
+      "ATOM    148  OXT VAL 1   9       0.036  12.576  20.400  0.00  0.00           O  \n",
+      "TER     149      VAL 1   9\n",
       "END                                                                             \n",
       "\n"
      ]
@@ -237,49 +284,17 @@
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "800a83f1471b4359afb6bb0ede665963"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "rs = mdt.widgets.ResidueSelector(mdmol)\n",
-    "rs"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 9,
-   "metadata": {
-    "collapsed": false
-   },
    "outputs": [],
    "source": [
-    "# mdmol.write('pdb')"
+    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 9,
    "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "canvas = mdmol.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 11,
-   "metadata": {
-    "collapsed": false
+    "collapsed": false,
+    "scrolled": true
    },
    "outputs": [
     {
@@ -287,1148 +302,1556 @@
      "output_type": "stream",
      "text": [
       "LAMMPS output is captured by PyLammps wrapper\n",
-      "LAMMPS Description\r\n",
-      "\r\n",
-      "85 atoms\r\n",
-      "86 bonds\r\n",
-      "157 angles\r\n",
-      "364 dihedrals\r\n",
-      "0 impropers\r\n",
-      "\r\n",
-      "11 atom types\r\n",
-      "30 bond types\r\n",
-      "65 angle types\r\n",
-      "84 dihedral types\r\n",
-      "\r\n",
-      "-50.8505723 62.4447601 xlo xhi\r\n",
-      "-32.4876961 80.4339133 ylo yhi\r\n",
-      "-34.146 77.2376008 zlo zhi\r\n",
-      "\r\n",
-      "Masses\r\n",
-      "\r\n",
-      "1 14.01\r\n",
-      "2 1.008\r\n",
-      "3 12.01\r\n",
-      "4 1.008\r\n",
-      "5 1.008\r\n",
-      "6 12.01\r\n",
-      "7 16.0\r\n",
-      "8 1.008\r\n",
-      "9 16.0\r\n",
-      "10 1.008\r\n",
-      "11 1.008\r\n",
-      "\r\n",
-      "Pair Coeffs\r\n",
-      "\r\n",
-      "1 0.169999999918 3.24999852403 0.169999999918 3.24999852403\r\n",
-      "2 0.0157000000042 1.06907846172 0.0157000000042 1.06907846172\r\n",
-      "3 0.109399999916 3.39966950845 0.109399999916 3.39966950845\r\n",
-      "4 0.0157000000627 1.95997717901 0.0157000000627 1.95997717901\r\n",
-      "5 0.0157000000262 2.64953278726 0.0157000000262 2.64953278726\r\n",
-      "6 0.0860000001284 3.39966950794 0.0860000001284 3.39966950794\r\n",
-      "7 0.209999999842 2.95992190164 0.209999999842 2.95992190164\r\n",
-      "8 0.0157000000985 2.47135304264 0.0157000000985 2.47135304264\r\n",
-      "9 0.210400000249 3.06647338746 0.210400000249 3.06647338746\r\n",
-      "10 0 0.0 0 0.0\r\n",
-      "11 0.0150000000642 2.59964245874 0.0150000000642 2.59964245874\r\n",
-      "\r\n",
-      "Bond Coeffs\r\n",
-      "\r\n",
-      "1 570.0 1.229\r\n",
-      "2 490.0 1.335\r\n",
-      "3 340.0 1.09\r\n",
-      "4 340.0 1.09\r\n",
-      "5 310.0 1.526\r\n",
-      "6 340.0 1.09\r\n",
-      "7 310.0 1.526\r\n",
-      "8 340.0 1.09\r\n",
-      "9 310.0 1.526\r\n",
-      "10 317.0 1.522\r\n",
-      "11 434.0 1.01\r\n",
-      "12 367.0 1.471\r\n",
-      "13 656.0 1.25\r\n",
-      "14 317.0 1.522\r\n",
-      "15 310.0 1.526\r\n",
-      "16 340.0 1.09\r\n",
-      "17 434.0 1.01\r\n",
-      "18 337.0 1.449\r\n",
-      "19 553.0 0.96\r\n",
-      "20 340.0 1.09\r\n",
-      "21 320.0 1.41\r\n",
-      "22 310.0 1.526\r\n",
-      "23 367.0 1.08\r\n",
-      "24 469.0 1.4\r\n",
-      "25 317.0 1.51\r\n",
-      "26 310.0 1.526\r\n",
-      "27 656.0 1.25\r\n",
-      "28 310.0 1.526\r\n",
-      "29 340.0 1.09\r\n",
-      "30 337.0 1.449\r\n",
-      "\r\n",
-      "Angle Coeffs\r\n",
-      "\r\n",
-      "1 80.0 122.900052672\r\n",
-      "2 50.0 120.000051429\r\n",
-      "3 50.0 121.900052243\r\n",
-      "4 35.0 109.500046929\r\n",
-      "5 40.0 109.500046929\r\n",
-      "6 50.0 109.500046929\r\n",
-      "7 50.0 109.500046929\r\n",
-      "8 50.0 109.500046929\r\n",
-      "9 35.0 109.500046929\r\n",
-      "10 63.0 111.100047615\r\n",
-      "11 50.0 109.500046929\r\n",
-      "12 40.0 109.500046929\r\n",
-      "13 50.0 109.500046929\r\n",
-      "14 50.0 109.500046929\r\n",
-      "15 50.0 109.500046929\r\n",
-      "16 40.0 109.500046929\r\n",
-      "17 80.0 120.400051601\r\n",
-      "18 70.0 116.600049972\r\n",
-      "19 50.0 109.500046929\r\n",
-      "20 35.0 109.500046929\r\n",
-      "21 50.0 109.500046929\r\n",
-      "22 80.0 111.200047658\r\n",
-      "23 80.0 111.200047658\r\n",
-      "24 80.0 126.000054001\r\n",
-      "25 50.0 109.500046929\r\n",
-      "26 70.0 117.000050143\r\n",
-      "27 50.0 109.500046929\r\n",
-      "28 63.0 111.100047615\r\n",
-      "29 50.0 109.500046929\r\n",
-      "30 50.0 109.500046929\r\n",
-      "31 40.0 109.500046929\r\n",
-      "32 50.0 118.040050474\r\n",
-      "33 50.0 109.500046929\r\n",
-      "34 80.0 109.700047015\r\n",
-      "35 63.0 110.100047186\r\n",
-      "36 50.0 109.500046929\r\n",
-      "37 50.0 109.500046929\r\n",
-      "38 50.0 109.500046929\r\n",
-      "39 63.0 111.100047615\r\n",
-      "40 55.0 108.5000465\r\n",
-      "41 50.0 109.500046929\r\n",
-      "42 50.0 109.500046929\r\n",
-      "43 40.0 109.500046929\r\n",
-      "44 50.0 109.500046929\r\n",
-      "45 80.0 109.700047015\r\n",
-      "46 50.0 121.900052243\r\n",
-      "47 50.0 120.000051429\r\n",
-      "48 63.0 120.000051429\r\n",
-      "49 50.0 109.500046929\r\n",
-      "50 63.0 111.100047615\r\n",
-      "51 70.0 120.000051429\r\n",
-      "52 50.0 109.500046929\r\n",
-      "53 50.0 109.500046929\r\n",
-      "54 63.0 114.000048858\r\n",
-      "55 80.0 109.700047015\r\n",
-      "56 80.0 126.000054001\r\n",
-      "57 70.0 117.000050143\r\n",
-      "58 50.0 109.500046929\r\n",
-      "59 40.0 109.500046929\r\n",
-      "60 50.0 109.500046929\r\n",
-      "61 35.0 109.500046929\r\n",
-      "62 50.0 118.000050572\r\n",
-      "63 40.0 109.500046929\r\n",
-      "64 50.0 109.500046929\r\n",
-      "65 80.0 109.700047015\r\n",
-      "\r\n",
-      "Dihedral Coeffs\r\n",
-      "\r\n",
-      "1 2.0 1 1\r\n",
-      "2 2.5 -1 2\r\n",
-      "3 0.0 1 2\r\n",
-      "4 1.8 1 2\r\n",
-      "5 0.8 1 3\r\n",
-      "6 0.0 1 4\r\n",
-      "7 0.0 1 1\r\n",
-      "8 0.27 1 2\r\n",
-      "9 0.42 1 3\r\n",
-      "10 0.16 1 3\r\n",
-      "11 0.15 1 3\r\n",
-      "12 0.706 1 1\r\n",
-      "13 0.62 -1 2\r\n",
-      "14 0.144 1 3\r\n",
-      "15 0.19 1 4\r\n",
-      "16 0.155555556 1 3\r\n",
-      "17 0.2 1 1\r\n",
-      "18 0.2 1 2\r\n",
-      "19 0.4 1 3\r\n",
-      "20 0.379 1 1\r\n",
-      "21 0.027 -1 2\r\n",
-      "22 0.142 1 3\r\n",
-      "23 0.179 1 4\r\n",
-      "24 0.098 1 1\r\n",
-      "25 0.259 -1 2\r\n",
-      "26 0.073 1 4\r\n",
-      "27 0.421 -1 1\r\n",
-      "28 0.393 -1 2\r\n",
-      "29 0.145 1 4\r\n",
-      "30 0.39 -1 2\r\n",
-      "31 0.064 1 4\r\n",
-      "32 0.8 1 1\r\n",
-      "33 0.08 -1 3\r\n",
-      "34 1.367 -1 1\r\n",
-      "35 0.222 -1 2\r\n",
-      "36 0.608 -1 3\r\n",
-      "37 0.056 -1 4\r\n",
-      "38 0.1 -1 1\r\n",
-      "39 0.184 -1 2\r\n",
-      "40 0.078 1 4\r\n",
-      "41 0.45 -1 1\r\n",
-      "42 1.58 -1 2\r\n",
-      "43 0.55 -1 3\r\n",
-      "44 0.697 -1 1\r\n",
-      "45 0.119 -1 2\r\n",
-      "46 0.315 1 3\r\n",
-      "47 0.156 1 4\r\n",
-      "48 0.25 1 1\r\n",
-      "49 0.0 1 3\r\n",
-      "50 0.406 -1 1\r\n",
-      "51 0.289 -1 2\r\n",
-      "52 0.148 1 3\r\n",
-      "53 0.112 1 4\r\n",
-      "54 0.643 1 1\r\n",
-      "55 0.079 -1 2\r\n",
-      "56 0.236 1 3\r\n",
-      "57 0.048 1 4\r\n",
-      "58 0.166666667 1 3\r\n",
-      "59 0.006 -1 1\r\n",
-      "60 0.251 1 2\r\n",
-      "61 0.013 1 4\r\n",
-      "62 0.337 1 1\r\n",
-      "63 0.216 -1 2\r\n",
-      "64 0.001 -1 4\r\n",
-      "65 0.674 1 1\r\n",
-      "66 0.006 1 2\r\n",
-      "67 0.095 1 4\r\n",
-      "68 2.0 1 2\r\n",
-      "69 3.625 -1 2\r\n",
-      "70 0.055 1 1\r\n",
-      "71 0.469 -1 2\r\n",
-      "72 0.192 1 3\r\n",
-      "73 0.012 -1 4\r\n",
-      "74 0.069 -1 2\r\n",
-      "75 0.048 -1 4\r\n",
-      "76 0.012 -1 1\r\n",
-      "77 0.29 -1 2\r\n",
-      "78 0.007 -1 4\r\n",
-      "79 0.2 -1 1\r\n",
-      "80 0.25 -1 2\r\n",
-      "81 0.18 1 3\r\n",
-      "82 10.5 -1 2\r\n",
-      "83 1.1 -1 2\r\n",
-      "84 1.0 -1 2\r\n",
-      "\r\n",
-      "Atoms\r\n",
-      "\r\n",
-      "1 1 1 0.101 10.367 29.903 18.753 0 0 0\r\n",
-      "2 1 2 0.2148 9.6081971 30.4339133 19.1560511 0 0 0\r\n",
-      "3 1 2 0.2148 10.3127893 29.9718557 17.7468089 0 0 0\r\n",
-      "4 1 2 0.2148 11.2230581 30.1465171 19.2304553 0 0 0\r\n",
-      "5 1 3 0.0104 10.139 28.458 19.063 0 0 0\r\n",
-      "6 1 4 0.1053 10.0578815 27.8839437 18.1399733 0 0 0\r\n",
-      "7 1 3 -0.0244 11.32 27.909 19.881 0 0 0\r\n",
-      "8 1 5 0.0256 12.161578 28.2321079 19.2682627 0 0 0\r\n",
-      "9 1 5 0.0256 11.3068406 28.4799489 20.8094095 0 0 0\r\n",
-      "10 1 3 0.3421 11.465 26.413 20.202 0 0 0\r\n",
-      "11 1 5 -0.038 12.4447601 26.2387629 20.646761 0 0 0\r\n",
-      "12 1 3 -0.4106 10.381 25.97 21.174 0 0 0\r\n",
-      "13 1 5 0.098 9.4008932 26.1435106 20.7297213 0 0 0\r\n",
-      "14 1 5 0.098 10.4983347 24.9082035 21.3906138 0 0 0\r\n",
-      "15 1 5 0.098 10.4662804 26.5405484 22.0988255 0 0 0\r\n",
-      "16 1 3 -0.4104 11.411 25.6 18.911 0 0 0\r\n",
-      "17 1 5 0.098 12.2236515 25.9077186 18.252968 0 0 0\r\n",
-      "18 1 5 0.098 11.5142151 24.5401743 19.143846 0 0 0\r\n",
-      "19 1 5 0.098 10.4565229 25.7708032 18.4131056 0 0 0\r\n",
-      "20 1 6 0.612300000549 8.825 28.264 19.831 0 0 0\r\n",
-      "21 1 7 -0.571300000549 8.609 28.856 20.898 0 0 0\r\n",
-      "22 2 1 -0.5163 7.938 27.442 19.282 0 0 0\r\n",
-      "23 2 2 0.2936 8.112188 27.0129203 18.3844208 0 0 0\r\n",
-      "24 2 3 0.0397 6.67 27.173 19.94 0 0 0\r\n",
-      "25 2 8 0.1105 6.4576124 27.949937 20.6744111 0 0 0\r\n",
-      "26 2 3 0.056 5.536 27.153 18.905 0 0 0\r\n",
-      "27 2 5 -0.0173 5.7610083 26.360864 18.1908634 0 0 0\r\n",
-      "28 2 5 -0.0173 4.6149949 26.9120552 19.4358438 0 0 0\r\n",
-      "29 2 3 0.0136 5.362 28.483 18.156 0 0 0\r\n",
-      "30 2 5 -0.0425 5.0252173 29.2298095 18.874995 0 0 0\r\n",
-      "31 2 5 -0.0425 6.3434803 28.7638404 17.7739997 0 0 0\r\n",
-      "32 2 6 0.805399998902 4.373 28.407 17.004 0 0 0\r\n",
-      "33 2 7 -0.818799997805 3.201 28.052 17.242 0 0 0\r\n",
-      "34 2 7 -0.818799997805 4.769 28.715 15.854 0 0 0\r\n",
-      "35 2 6 0.5366 6.745 25.834 20.688 0 0 0\r\n",
-      "36 2 7 -0.581900001646 7.26 24.832 20.172 0 0 0\r\n",
-      "37 3 1 -0.4157 6.262 25.826 21.924 0 0 0\r\n",
-      "38 3 2 0.2719 5.8859985 26.666739 22.3385842 0 0 0\r\n",
-      "39 3 3 -0.0389 6.251 24.597 22.717 0 0 0\r\n",
-      "40 3 8 0.1007 6.8345393 23.8314885 22.2055576 0 0 0\r\n",
-      "41 3 3 0.3654 6.835 24.805 24.111 0 0 0\r\n",
-      "42 3 8 0.0043 6.7086407 23.8891447 24.6883584 0 0 0\r\n",
-      "43 3 3 -0.2438 8.31 25.148 24.024 0 0 0\r\n",
-      "44 3 5 0.0642 8.4371258 26.0640615 23.4471378 0 0 0\r\n",
-      "45 3 5 0.0642 8.7096883 25.292861 25.0276751 0 0 0\r\n",
-      "46 3 5 0.0642 8.8446185 24.3339054 23.5345782 0 0 0\r\n",
-      "47 3 9 -0.676099998354 6.134 25.868 24.757 0 0 0\r\n",
-      "48 3 10 0.4102 6.497263 26.0036624 25.6352005 0 0 0\r\n",
-      "49 3 6 0.597300000549 4.81 24.135 22.868 0 0 0\r\n",
-      "50 3 7 -0.567900001646 3.882 24.944 22.86 0 0 0\r\n",
-      "51 4 1 -0.4157 4.627 22.826 23.001 0 0 0\r\n",
-      "52 4 2 0.2719 5.4239262 22.2055117 22.9994908 0 0 0\r\n",
-      "53 4 3 -0.0024 3.301 22.245 23.141 0 0 0\r\n",
-      "54 4 8 0.0978 2.5904904 23.0037029 23.4690933 0 0 0\r\n",
-      "55 4 3 -0.0343 2.836 21.69 21.793 0 0 0\r\n",
-      "56 4 5 0.0295 3.6122523 21.0091682 21.4437154 0 0 0\r\n",
-      "57 4 5 0.0295 1.8842852 21.1608645 21.8415253 0 0 0\r\n",
-      "58 4 6 0.0118 2.686 22.748 20.738 0 0 0\r\n",
-      "59 4 6 -0.1256 3.776 23.144 19.973 0 0 0\r\n",
-      "60 4 11 0.133 4.7281356 22.6271827 20.0931566 0 0 0\r\n",
-      "61 4 6 -0.1704 3.661 24.194 19.056 0 0 0\r\n",
-      "62 4 11 0.143 4.5218755 24.4995216 18.4613148 0 0 0\r\n",
-      "63 4 6 -0.1072 2.441 24.85 18.904 0 0 0\r\n",
-      "64 4 11 0.1297 2.3487737 25.6700563 18.1918891 0 0 0\r\n",
-      "65 4 6 -0.1704 1.339 24.458 19.662 0 0 0\r\n",
-      "66 4 11 0.143 0.3814516 24.9657252 19.5461713 0 0 0\r\n",
-      "67 4 6 -0.1256 1.467 23.407 20.575 0 0 0\r\n",
-      "68 4 11 0.133 0.6086692 23.0938449 21.1693922 0 0 0\r\n",
-      "69 4 6 0.597300000549 3.342 21.129 24.166 0 0 0\r\n",
-      "70 4 7 -0.567900001646 4.404 20.554 24.413 0 0 0\r\n",
-      "71 5 1 -0.2802 2.195 20.816 24.794 0 0 0\r\n",
-      "72 5 3 0.0434 0.893 21.496 24.682 0 0 0\r\n",
-      "73 5 8 0.0331 0.349422 21.1242394 23.813428 0 0 0\r\n",
-      "74 5 8 0.0331 1.0391313 22.5718299 24.5853842 0 0 0\r\n",
-      "75 5 3 0.0466 0.234 21.122 25.978 0 0 0\r\n",
-      "76 5 5 0.0172 -0.8505723 21.1829188 25.8880507 0 0 0\r\n",
-      "77 5 5 0.0172 0.5688803 21.7783279 26.7812374 0 0 0\r\n",
-      "78 5 3 -0.0543 0.686 19.71 26.216 0 0 0\r\n",
-      "79 5 5 0.0381 0.1199255 19.0616843 25.5471611 0 0 0\r\n",
-      "80 5 5 0.0381 0.6020643 19.3393435 27.2376008 0 0 0\r\n",
-      "81 5 3 -0.1336 2.151 19.74 25.792 0 0 0\r\n",
-      "82 5 8 0.0776 2.8356578 19.9799578 26.6054877 0 0 0\r\n",
-      "83 5 6 0.663099998354 2.559 18.416 25.16 0 0 0\r\n",
-      "84 5 7 -0.769699999451 2.32 18.174 23.964 0 0 0\r\n",
-      "85 5 7 -0.769699999451 3.0244659 17.5123039 25.8507371 0 0 0\r\n",
-      "\r\n",
-      "Velocities\r\n",
-      "\r\n",
-      "1 0.0 0.0 0.0\r\n",
-      "2 0.0 0.0 0.0\r\n",
-      "3 0.0 0.0 0.0\r\n",
-      "4 0.0 0.0 0.0\r\n",
-      "5 0.0 0.0 0.0\r\n",
-      "6 0.0 0.0 0.0\r\n",
-      "7 0.0 0.0 0.0\r\n",
-      "8 0.0 0.0 0.0\r\n",
-      "9 0.0 0.0 0.0\r\n",
-      "10 0.0 0.0 0.0\r\n",
-      "11 0.0 0.0 0.0\r\n",
-      "12 0.0 0.0 0.0\r\n",
-      "13 0.0 0.0 0.0\r\n",
-      "14 0.0 0.0 0.0\r\n",
-      "15 0.0 0.0 0.0\r\n",
-      "16 0.0 0.0 0.0\r\n",
-      "17 0.0 0.0 0.0\r\n",
-      "18 0.0 0.0 0.0\r\n",
-      "19 0.0 0.0 0.0\r\n",
-      "20 0.0 0.0 0.0\r\n",
-      "21 0.0 0.0 0.0\r\n",
-      "22 0.0 0.0 0.0\r\n",
-      "23 0.0 0.0 0.0\r\n",
-      "24 0.0 0.0 0.0\r\n",
-      "25 0.0 0.0 0.0\r\n",
-      "26 0.0 0.0 0.0\r\n",
-      "27 0.0 0.0 0.0\r\n",
-      "28 0.0 0.0 0.0\r\n",
-      "29 0.0 0.0 0.0\r\n",
-      "30 0.0 0.0 0.0\r\n",
-      "31 0.0 0.0 0.0\r\n",
-      "32 0.0 0.0 0.0\r\n",
-      "33 0.0 0.0 0.0\r\n",
-      "34 0.0 0.0 0.0\r\n",
-      "35 0.0 0.0 0.0\r\n",
-      "36 0.0 0.0 0.0\r\n",
-      "37 0.0 0.0 0.0\r\n",
-      "38 0.0 0.0 0.0\r\n",
-      "39 0.0 0.0 0.0\r\n",
-      "40 0.0 0.0 0.0\r\n",
-      "41 0.0 0.0 0.0\r\n",
-      "42 0.0 0.0 0.0\r\n",
-      "43 0.0 0.0 0.0\r\n",
-      "44 0.0 0.0 0.0\r\n",
-      "45 0.0 0.0 0.0\r\n",
-      "46 0.0 0.0 0.0\r\n",
-      "47 0.0 0.0 0.0\r\n",
-      "48 0.0 0.0 0.0\r\n",
-      "49 0.0 0.0 0.0\r\n",
-      "50 0.0 0.0 0.0\r\n",
-      "51 0.0 0.0 0.0\r\n",
-      "52 0.0 0.0 0.0\r\n",
-      "53 0.0 0.0 0.0\r\n",
-      "54 0.0 0.0 0.0\r\n",
-      "55 0.0 0.0 0.0\r\n",
-      "56 0.0 0.0 0.0\r\n",
-      "57 0.0 0.0 0.0\r\n",
-      "58 0.0 0.0 0.0\r\n",
-      "59 0.0 0.0 0.0\r\n",
-      "60 0.0 0.0 0.0\r\n",
-      "61 0.0 0.0 0.0\r\n",
-      "62 0.0 0.0 0.0\r\n",
-      "63 0.0 0.0 0.0\r\n",
-      "64 0.0 0.0 0.0\r\n",
-      "65 0.0 0.0 0.0\r\n",
-      "66 0.0 0.0 0.0\r\n",
-      "67 0.0 0.0 0.0\r\n",
-      "68 0.0 0.0 0.0\r\n",
-      "69 0.0 0.0 0.0\r\n",
-      "70 0.0 0.0 0.0\r\n",
-      "71 0.0 0.0 0.0\r\n",
-      "72 0.0 0.0 0.0\r\n",
-      "73 0.0 0.0 0.0\r\n",
-      "74 0.0 0.0 0.0\r\n",
-      "75 0.0 0.0 0.0\r\n",
-      "76 0.0 0.0 0.0\r\n",
-      "77 0.0 0.0 0.0\r\n",
-      "78 0.0 0.0 0.0\r\n",
-      "79 0.0 0.0 0.0\r\n",
-      "80 0.0 0.0 0.0\r\n",
-      "81 0.0 0.0 0.0\r\n",
-      "82 0.0 0.0 0.0\r\n",
-      "83 0.0 0.0 0.0\r\n",
-      "84 0.0 0.0 0.0\r\n",
-      "85 0.0 0.0 0.0\r\n",
-      "\r\n",
-      "Bonds\r\n",
-      "\r\n",
-      "1 1 20 21\r\n",
-      "2 2 20 22\r\n",
-      "3 5 10 12\r\n",
-      "4 5 10 16\r\n",
-      "5 7 7 10\r\n",
-      "6 9 5 7\r\n",
-      "7 10 5 20\r\n",
-      "8 12 1 5\r\n",
-      "9 1 35 36\r\n",
-      "10 2 35 37\r\n",
-      "11 13 32 33\r\n",
-      "12 13 32 34\r\n",
-      "13 14 29 32\r\n",
-      "14 15 26 29\r\n",
-      "15 9 24 26\r\n",
-      "16 10 24 35\r\n",
-      "17 18 22 24\r\n",
-      "18 1 49 50\r\n",
-      "19 2 49 51\r\n",
-      "20 5 41 43\r\n",
-      "21 21 41 47\r\n",
-      "22 22 39 41\r\n",
-      "23 10 39 49\r\n",
-      "24 18 37 39\r\n",
-      "25 1 69 70\r\n",
-      "26 2 69 71\r\n",
-      "27 24 65 67\r\n",
-      "28 24 63 65\r\n",
-      "29 24 61 63\r\n",
-      "30 24 59 61\r\n",
-      "31 24 58 59\r\n",
-      "32 24 58 67\r\n",
-      "33 25 55 58\r\n",
-      "34 26 53 55\r\n",
-      "35 10 53 69\r\n",
-      "36 18 51 53\r\n",
-      "37 27 83 84\r\n",
-      "38 27 83 85\r\n",
-      "39 10 81 83\r\n",
-      "40 26 78 81\r\n",
-      "41 28 75 78\r\n",
-      "42 28 72 75\r\n",
-      "43 30 71 72\r\n",
-      "44 18 71 81\r\n",
-      "45 3 16 17\r\n",
-      "46 3 16 18\r\n",
-      "47 3 16 19\r\n",
-      "48 3 12 13\r\n",
-      "49 3 12 14\r\n",
-      "50 3 12 15\r\n",
-      "51 4 10 11\r\n",
-      "52 6 7 8\r\n",
-      "53 6 7 9\r\n",
-      "54 8 5 6\r\n",
-      "55 11 1 2\r\n",
-      "56 11 1 3\r\n",
-      "57 11 1 4\r\n",
-      "58 6 29 30\r\n",
-      "59 6 29 31\r\n",
-      "60 6 26 27\r\n",
-      "61 6 26 28\r\n",
-      "62 16 24 25\r\n",
-      "63 17 22 23\r\n",
-      "64 19 47 48\r\n",
-      "65 3 43 44\r\n",
-      "66 3 43 45\r\n",
-      "67 3 43 46\r\n",
-      "68 20 41 42\r\n",
-      "69 16 39 40\r\n",
-      "70 17 37 38\r\n",
-      "71 23 67 68\r\n",
-      "72 23 65 66\r\n",
-      "73 23 63 64\r\n",
-      "74 23 61 62\r\n",
-      "75 23 59 60\r\n",
-      "76 3 55 56\r\n",
-      "77 3 55 57\r\n",
-      "78 16 53 54\r\n",
-      "79 17 51 52\r\n",
-      "80 16 81 82\r\n",
-      "81 3 78 79\r\n",
-      "82 3 78 80\r\n",
-      "83 3 75 76\r\n",
-      "84 3 75 77\r\n",
-      "85 29 72 73\r\n",
-      "86 29 72 74\r\n",
-      "\r\n",
-      "Angles\r\n",
-      "\r\n",
-      "1 1 21 20 22\r\n",
-      "2 3 20 22 24\r\n",
-      "3 5 12 10 16\r\n",
-      "4 10 7 5 20\r\n",
-      "5 12 7 10 12\r\n",
-      "6 12 7 10 16\r\n",
-      "7 16 5 7 10\r\n",
-      "8 17 5 20 21\r\n",
-      "9 18 5 20 22\r\n",
-      "10 22 1 5 7\r\n",
-      "11 23 1 5 20\r\n",
-      "12 1 36 35 37\r\n",
-      "13 3 35 37 39\r\n",
-      "14 24 33 32 34\r\n",
-      "15 26 29 32 33\r\n",
-      "16 26 29 32 34\r\n",
-      "17 10 26 24 35\r\n",
-      "18 28 26 29 32\r\n",
-      "19 31 24 26 29\r\n",
-      "20 17 24 35 36\r\n",
-      "21 18 24 35 37\r\n",
-      "22 34 22 24 26\r\n",
-      "23 35 22 24 35\r\n",
-      "24 1 50 49 51\r\n",
-      "25 3 49 51 53\r\n",
-      "26 36 43 41 47\r\n",
-      "27 39 41 39 49\r\n",
-      "28 43 39 41 43\r\n",
-      "29 44 39 41 47\r\n",
-      "30 17 39 49 50\r\n",
-      "31 18 39 49 51\r\n",
-      "32 45 37 39 41\r\n",
-      "33 35 37 39 49\r\n",
-      "34 1 70 69 71\r\n",
-      "35 46 69 71 72\r\n",
-      "36 3 69 71 81\r\n",
-      "37 48 63 65 67\r\n",
-      "38 48 61 63 65\r\n",
-      "39 48 59 58 67\r\n",
-      "40 48 59 61 63\r\n",
-      "41 48 58 59 61\r\n",
-      "42 48 58 67 65\r\n",
-      "43 50 55 53 69\r\n",
-      "44 51 55 58 59\r\n",
-      "45 51 55 58 67\r\n",
-      "46 54 53 55 58\r\n",
-      "47 17 53 69 70\r\n",
-      "48 18 53 69 71\r\n",
-      "49 55 51 53 55\r\n",
-      "50 35 51 53 69\r\n",
-      "51 56 84 83 85\r\n",
-      "52 57 81 83 84\r\n",
-      "53 57 81 83 85\r\n",
-      "54 50 78 81 83\r\n",
-      "55 59 75 78 81\r\n",
-      "56 62 72 71 81\r\n",
-      "57 63 72 75 78\r\n",
-      "58 65 71 72 75\r\n",
-      "59 55 71 81 78\r\n",
-      "60 35 71 81 83\r\n",
-      "61 2 20 22 23\r\n",
-      "62 4 18 16 19\r\n",
-      "63 4 17 16 18\r\n",
-      "64 4 17 16 19\r\n",
-      "65 4 14 12 15\r\n",
-      "66 4 13 12 14\r\n",
-      "67 4 13 12 15\r\n",
-      "68 6 11 10 12\r\n",
-      "69 6 11 10 16\r\n",
-      "70 7 10 12 13\r\n",
-      "71 7 10 12 14\r\n",
-      "72 7 10 12 15\r\n",
-      "73 7 10 16 17\r\n",
-      "74 7 10 16 18\r\n",
-      "75 7 10 16 19\r\n",
-      "76 8 9 7 10\r\n",
-      "77 9 8 7 9\r\n",
-      "78 8 8 7 10\r\n",
-      "79 11 7 10 11\r\n",
-      "80 13 6 5 7\r\n",
-      "81 14 6 5 20\r\n",
-      "82 15 5 7 8\r\n",
-      "83 15 5 7 9\r\n",
-      "84 19 4 1 5\r\n",
-      "85 20 3 1 4\r\n",
-      "86 19 3 1 5\r\n",
-      "87 20 2 1 3\r\n",
-      "88 20 2 1 4\r\n",
-      "89 19 2 1 5\r\n",
-      "90 21 1 5 6\r\n",
-      "91 2 35 37 38\r\n",
-      "92 25 31 29 32\r\n",
-      "93 9 30 29 31\r\n",
-      "94 25 30 29 32\r\n",
-      "95 27 28 26 29\r\n",
-      "96 9 27 26 28\r\n",
-      "97 27 27 26 29\r\n",
-      "98 27 26 29 30\r\n",
-      "99 27 26 29 31\r\n",
-      "100 29 25 24 26\r\n",
-      "101 30 25 24 35\r\n",
-      "102 15 24 26 27\r\n",
-      "103 15 24 26 28\r\n",
-      "104 32 23 22 24\r\n",
-      "105 33 22 24 25\r\n",
-      "106 2 49 51 52\r\n",
-      "107 4 45 43 46\r\n",
-      "108 4 44 43 45\r\n",
-      "109 4 44 43 46\r\n",
-      "110 37 42 41 43\r\n",
-      "111 38 42 41 47\r\n",
-      "112 7 41 43 44\r\n",
-      "113 7 41 43 45\r\n",
-      "114 7 41 43 46\r\n",
-      "115 40 41 47 48\r\n",
-      "116 41 40 39 41\r\n",
-      "117 30 40 39 49\r\n",
-      "118 42 39 41 42\r\n",
-      "119 32 38 37 39\r\n",
-      "120 33 37 39 40\r\n",
-      "121 47 66 65 67\r\n",
-      "122 47 65 67 68\r\n",
-      "123 47 64 63 65\r\n",
-      "124 47 63 65 66\r\n",
-      "125 47 62 61 63\r\n",
-      "126 47 61 63 64\r\n",
-      "127 47 60 59 61\r\n",
-      "128 47 59 61 62\r\n",
-      "129 47 58 59 60\r\n",
-      "130 47 58 67 68\r\n",
-      "131 49 57 55 58\r\n",
-      "132 4 56 55 57\r\n",
-      "133 49 56 55 58\r\n",
-      "134 52 54 53 55\r\n",
-      "135 30 54 53 69\r\n",
-      "136 53 53 55 56\r\n",
-      "137 53 53 55 57\r\n",
-      "138 32 52 51 53\r\n",
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-      "\r\n",
-      "Dihedrals\r\n",
-      "\r\n",
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-      "363 83 58 61 59 60\r\n",
-      "364 83 49 53 51 52\r\n",
-      "\r\n",
+      "\n",
+      "Welcome to amber2lammps, a program to convert Amber files to Lammps format!\n",
+      "\n",
+      "Reading /tmp/tmp.crd... default_name\n",
+      "148\n",
+      "0\n",
+      "done.\n",
+      "Reading /tmp/tmp.top... default_name\n",
+      "148\n",
+      "Reading Charges...\n",
+      "Reading Atomic Number...\n",
+      "Reading Atomic Masses...\n",
+      "Reading Atom Types...\n",
+      "Reading Excluded Atoms...\n",
+      "Reading Non-bonded Parameter Index...\n",
+      "Reading Residue Labels...\n",
+      "Reading Residues Starting Pointers...\n",
+      "Reading Bond Force Constants...\n",
+      "Reading Equilibrium Bond Values...\n",
+      "Reading Angle Force Constants...\n",
+      "Reading Equilibrium Angle Values...\n",
+      "Reading Dihedral Force Constants...\n",
+      "Reading Dihedral Periodicity...\n",
+      "Reading Dihedral Phase...\n",
+      "Reading 1-4 Electrostatic Scaling Factor...\n",
+      "Reading 1-4 Van der Waals Scaling Factor...\n",
+      "Reading Solty...\n",
+      "Reading LJ A Coefficient...\n",
+      "Reading LJ B Coefficient...\n",
+      "Reading Bonds which include hydrogen...\n",
+      "Reading Bonds which dont include hydrogen...\n",
+      "Reading Angles which include hydrogen...\n",
+      "Reading Angles which dont include hydrogen...\n",
+      "Reading Dihedrals which include hydrogen...\n",
+      "Reading Dihedrals which dont include hydrogen...\n",
+      "Reading Excluded Atom List...\n",
+      "Reading H-Bond A Coefficient, corresponding to r**12 term for all possible types...\n",
+      "Reading H-Bond B Coefficient, corresponding to r**10 term for all possible types...\n",
+      "Reading H-Bond Cut...\n",
+      "Reading Amber Atom Types for each atom...\n",
+      "Reading Tree Chain Classification...\n",
+      "Reading Join Array: Tree joining information\n",
+      "Reading IRotate...\n",
+      "(warning: File too large!) done.\n",
+      "Converting... (warning: Guessing at periodic box!) done.\n",
+      "Writing /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpU9xRGE/data.lammps_mol... done.\n",
       "\n"
      ]
     }
    ],
    "source": [
-    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[57])\n",
-    "mdmol.calculate()\n",
-    "mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
-    "                     temperature=300.0*u.kelvin, frame_interval=40.0*u.fs)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 15,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "def apply_user_force(x, y, z):\n",
-    "    vec = [x, y, z]\n",
-    "    if all(v==0.0 for v in vec):\n",
-    "        return;\n",
-    "    vec = vec * u.angstrom\n",
-    "    mdmol.energy_model.apply_force(vec)\n",
-    "    mytraj = mdmol.run(200*u.fs)\n",
-    "    \n",
-    "    for step in mytraj:\n",
-    "        mdmol.energy_model.render_molecule(traj=step)\n",
-    "        canvas.set_positions(step.positions.value_in(u.angstrom))\n",
-    "#     for step in xrange(5):\n",
-    "#         mdmol.run(50 * u.fs)\n",
-    "#         mdmol.energy_model.render_molecule()\n",
-    "#         canvas.set_positions()\n",
-    "    \n",
-    "    mdmol.energy_model.finish_interaction()\n",
-    "    canvas.set_positions()\n",
-    "    \n",
-    "#     mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[657])\n",
-    "#     mdmol.calculate()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 16,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "4fbb5a36f93e498e83e1a22eefa8232a"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "canvas.set_positions()\n",
-    "canvas.stick()\n",
-    "canvas"
+    "data = mdmol.energy_model.get_lammps_data()\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
     {
-     "data": {
-      "text/plain": [
-       ""
-      ]
-     },
-     "execution_count": 17,
-     "metadata": {},
-     "output_type": "execute_result"
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LAMMPS data file for default_name\n",
+      "\n",
+      "148 atoms\n",
+      "149 bonds\n",
+      "274 angles\n",
+      "650 dihedrals\n",
+      "0 impropers\n",
+      "\n",
+      "11 atom types\n",
+      "30 bond types\n",
+      "67 angle types\n",
+      "93 dihedral types\n",
+      "\n",
+      "-53.255 58.844618499999996 xlo xhi\n",
+      "-40.264713900000004 79.2298095 ylo yhi\n",
+      "-34.146 78.3984322 zlo zhi\n",
+      "\n",
+      "Masses\n",
+      "\n",
+      "1 14.01\n",
+      "2 1.008\n",
+      "3 12.01\n",
+      "4 1.008\n",
+      "5 1.008\n",
+      "6 12.01\n",
+      "7 16.0\n",
+      "8 1.008\n",
+      "9 16.0\n",
+      "10 1.008\n",
+      "11 1.008\n",
+      "\n",
+      "Pair Coeffs\n",
+      "\n",
+      "1 0.16999999991766696 3.2499985240310356\n",
+      "2 0.015700000004219245 1.069078461720523\n",
+      "3 0.10939999991572773 3.399669508450741\n",
+      "4 0.015700000062726104 1.9599771790073583\n",
+      "5 0.01570000002623629 2.649532787260222\n",
+      "6 0.08600000012835884 3.399669507944831\n",
+      "7 0.20999999984182244 2.9599219016446874\n",
+      "8 0.01570000009846142 2.4713530426421655\n",
+      "9 0.2104000002486992 3.066473387458142\n",
+      "10 0.0 0.0\n",
+      "11 0.015000000064220668 2.5996424587350853\n",
+      "\n",
+      "Bond Coeffs\n",
+      "\n",
+      "1 570.0 1.229\n",
+      "2 490.0 1.335\n",
+      "3 656.0 1.25\n",
+      "4 340.0 1.09\n",
+      "5 317.0 1.522\n",
+      "6 310.0 1.526\n",
+      "7 340.0 1.09\n",
+      "8 310.0 1.526\n",
+      "9 317.0 1.522\n",
+      "10 434.0 1.01\n",
+      "11 367.0 1.471\n",
+      "12 553.0 0.96\n",
+      "13 340.0 1.09\n",
+      "14 340.0 1.09\n",
+      "15 310.0 1.526\n",
+      "16 320.0 1.41\n",
+      "17 340.0 1.09\n",
+      "18 310.0 1.526\n",
+      "19 434.0 1.01\n",
+      "20 337.0 1.449\n",
+      "21 367.0 1.08\n",
+      "22 469.0 1.4\n",
+      "23 317.0 1.51\n",
+      "24 310.0 1.526\n",
+      "25 310.0 1.526\n",
+      "26 340.0 1.09\n",
+      "27 337.0 1.449\n",
+      "28 340.0 1.09\n",
+      "29 310.0 1.526\n",
+      "30 656.0 1.25\n",
+      "\n",
+      "Angle Coeffs\n",
+      "\n",
+      "1 80.0 122.90005267195104\n",
+      "2 50.0 120.00005142908158\n",
+      "3 50.0 121.90005224337536\n",
+      "4 80.0 126.00005400053564\n",
+      "5 50.0 109.50004692903693\n",
+      "6 35.0 109.50004692903693\n",
+      "7 70.0 117.00005014335451\n",
+      "8 50.0 109.50004692903693\n",
+      "9 63.0 111.10004761475803\n",
+      "10 63.0 111.10004761475803\n",
+      "11 50.0 109.50004692903693\n",
+      "12 50.0 109.50004692903693\n",
+      "13 50.0 109.50004692903693\n",
+      "14 40.0 109.50004692903693\n",
+      "15 80.0 120.40005160051184\n",
+      "16 70.0 116.60004997192425\n",
+      "17 50.0 109.50004692903693\n",
+      "18 35.0 109.50004692903693\n",
+      "19 50.0 109.50004692903693\n",
+      "20 80.0 111.20004765761558\n",
+      "21 80.0 111.20004765761558\n",
+      "22 35.0 109.50004692903693\n",
+      "23 50.0 109.50004692903693\n",
+      "24 50.0 109.50004692903693\n",
+      "25 50.0 109.50004692903693\n",
+      "26 63.0 111.10004761475803\n",
+      "27 50.0 109.50004692903693\n",
+      "28 55.0 108.50004650046124\n",
+      "29 50.0 109.50004692903693\n",
+      "30 50.0 109.50004692903693\n",
+      "31 50.0 109.50004692903693\n",
+      "32 40.0 109.50004692903693\n",
+      "33 50.0 109.50004692903693\n",
+      "34 50.0 118.04005047448166\n",
+      "35 50.0 109.50004692903693\n",
+      "36 80.0 109.70004701475206\n",
+      "37 63.0 110.10004718618234\n",
+      "38 50.0 121.90005224337536\n",
+      "39 50.0 120.00005142908158\n",
+      "40 63.0 120.00005142908158\n",
+      "41 50.0 109.50004692903693\n",
+      "42 63.0 111.10004761475803\n",
+      "43 70.0 120.00005142908158\n",
+      "44 50.0 109.50004692903693\n",
+      "45 50.0 109.50004692903693\n",
+      "46 63.0 114.00004885762748\n",
+      "47 80.0 109.70004701475206\n",
+      "48 50.0 109.50004692903693\n",
+      "49 40.0 109.50004692903693\n",
+      "50 50.0 109.50004692903693\n",
+      "51 35.0 109.50004692903693\n",
+      "52 50.0 118.0000505719302\n",
+      "53 40.0 109.50004692903693\n",
+      "54 50.0 109.50004692903693\n",
+      "55 80.0 109.70004701475206\n",
+      "56 40.0 109.50004692903693\n",
+      "57 50.0 109.50004692903693\n",
+      "58 50.0 109.50004692903693\n",
+      "59 50.0 109.50004692903693\n",
+      "60 40.0 109.50004692903693\n",
+      "61 50.0 109.50004692903693\n",
+      "62 40.0 109.50004692903693\n",
+      "63 80.0 109.70004701475206\n",
+      "64 63.0 111.10004761475803\n",
+      "65 50.0 109.50004692903693\n",
+      "66 80.0 126.00005400053564\n",
+      "67 70.0 117.00005014335451\n",
+      "\n",
+      "Dihedral Coeffs\n",
+      "\n",
+      "1 2.0 1 1\n",
+      "2 2.5 -1 2\n",
+      "3 0.0 1 2\n",
+      "4 1.8 1 2\n",
+      "5 0.8 1 3\n",
+      "6 0.0 1 4\n",
+      "7 0.0 1 1\n",
+      "8 0.27 1 2\n",
+      "9 0.42 1 3\n",
+      "10 0.421 -1 1\n",
+      "11 0.393 -1 2\n",
+      "12 0.144 1 3\n",
+      "13 0.145 1 4\n",
+      "14 0.155555556 1 3\n",
+      "15 0.15 1 3\n",
+      "16 0.2 1 1\n",
+      "17 0.2 1 2\n",
+      "18 0.4 1 3\n",
+      "19 0.39 -1 2\n",
+      "20 0.064 1 4\n",
+      "21 0.16 1 3\n",
+      "22 1.367 -1 1\n",
+      "23 0.222 -1 2\n",
+      "24 0.608 -1 3\n",
+      "25 0.056 -1 4\n",
+      "26 0.1 -1 1\n",
+      "27 0.184 -1 2\n",
+      "28 0.078 1 4\n",
+      "29 0.697 -1 1\n",
+      "30 0.119 -1 2\n",
+      "31 0.315 1 3\n",
+      "32 0.156 1 4\n",
+      "33 0.25 1 1\n",
+      "34 0.0 1 3\n",
+      "35 0.406 -1 1\n",
+      "36 0.289 -1 2\n",
+      "37 0.148 1 3\n",
+      "38 0.112 1 4\n",
+      "39 0.643 1 1\n",
+      "40 0.079 -1 2\n",
+      "41 0.236 1 3\n",
+      "42 0.048 1 4\n",
+      "43 0.166666667 1 3\n",
+      "44 0.8 1 1\n",
+      "45 0.08 -1 3\n",
+      "46 0.006 -1 1\n",
+      "47 0.251 1 2\n",
+      "48 0.013 1 4\n",
+      "49 0.337 1 1\n",
+      "50 0.216 -1 2\n",
+      "51 0.001 -1 4\n",
+      "52 0.674 1 1\n",
+      "53 0.006 1 2\n",
+      "54 0.095 1 4\n",
+      "55 0.45 -1 1\n",
+      "56 1.58 -1 2\n",
+      "57 0.55 -1 3\n",
+      "58 2.0 1 2\n",
+      "59 3.625 -1 2\n",
+      "60 0.055 1 1\n",
+      "61 0.469 -1 2\n",
+      "62 0.192 1 3\n",
+      "63 0.012 -1 4\n",
+      "64 0.069 -1 2\n",
+      "65 0.048 -1 4\n",
+      "66 0.012 -1 1\n",
+      "67 0.29 -1 2\n",
+      "68 0.007 -1 4\n",
+      "69 0.2 -1 1\n",
+      "70 0.25 -1 2\n",
+      "71 0.18 1 3\n",
+      "72 0.706 1 1\n",
+      "73 0.62 -1 2\n",
+      "74 0.19 1 4\n",
+      "75 0.379 1 1\n",
+      "76 0.027 -1 2\n",
+      "77 0.142 1 3\n",
+      "78 0.179 1 4\n",
+      "79 0.098 1 1\n",
+      "80 0.259 -1 2\n",
+      "81 0.073 1 4\n",
+      "82 0.424 1 1\n",
+      "83 0.459 -1 2\n",
+      "84 0.058 1 3\n",
+      "85 0.154 1 4\n",
+      "86 0.769 -1 2\n",
+      "87 0.031 -1 4\n",
+      "88 2.154 -1 1\n",
+      "89 0.647 -1 2\n",
+      "90 0.089 1 4\n",
+      "91 10.5 -1 2\n",
+      "92 1.1 -1 2\n",
+      "93 1.0 -1 2\n",
+      "\n",
+      "Atoms\n",
+      "\n",
+      "1 0 1 0.0017 7.938 27.442 19.282\n",
+      "2 0 2 0.2391 8.5523104 26.658603 19.4523315\n",
+      "3 0 2 0.2391 8.3130327 28.2558848 19.747878\n",
+      "4 0 2 0.2391 7.7243017 27.478446 18.2955395\n",
+      "5 0 3 0.05879999999999999 6.67 27.173 19.94\n",
+      "6 0 4 0.1202 6.4576124 27.949937 20.6744111\n",
+      "7 0 3 0.0909 5.536 27.153 18.905\n",
+      "8 0 5 -0.023200000000000002 5.7610083 26.360864 18.1908634\n",
+      "9 0 5 -0.023200000000000002 4.6149949 26.9120552 19.4358438\n",
+      "10 0 3 -0.0236 5.362 28.483 18.156\n",
+      "11 0 5 -0.0315 5.0252173 29.2298095 18.874995\n",
+      "12 0 5 -0.0315 6.3434803 28.7638404 17.7739997\n",
+      "13 0 6 0.8086999994512218 4.373 28.407 17.004\n",
+      "14 0 7 -0.8189000016463344 3.201 28.052 17.242\n",
+      "15 0 7 -0.8189000016463344 4.769 28.715 15.854\n",
+      "16 0 6 0.5620999983536655 6.745 25.834 20.688\n",
+      "17 0 7 -0.5889000016463344 7.26 24.832 20.172\n",
+      "18 0 1 -0.4157 6.262 25.826 21.924\n",
+      "19 0 2 0.27190000000000003 5.8859985 26.666739 22.3385842\n",
+      "20 0 3 -0.038900000000000004 6.251 24.597 22.717\n",
+      "21 0 8 0.1007 6.8345393 23.8314885 22.2055576\n",
+      "22 0 3 0.3654 6.835 24.805 24.111\n",
+      "23 0 8 0.0043 6.7086407 23.8891447 24.6883584\n",
+      "24 0 3 -0.2438 8.31 25.148 24.024\n",
+      "25 0 5 0.06420000000000001 8.4371258 26.0640615 23.4471378\n",
+      "26 0 5 0.06420000000000001 8.7096883 25.292861 25.0276751\n",
+      "27 0 5 0.06420000000000001 8.8446185 24.3339054 23.5345782\n",
+      "28 0 9 -0.6760999983536655 6.134 25.868 24.757\n",
+      "29 0 10 0.4102 6.497263 26.0036624 25.6352005\n",
+      "30 0 6 0.5973000005487781 4.81 24.135 22.868\n",
+      "31 0 7 -0.5679000016463344 3.882 24.944 22.86\n",
+      "32 0 1 -0.4157 4.627 22.826 23.001\n",
+      "33 0 2 0.27190000000000003 5.4239262 22.2055117 22.9994908\n",
+      "34 0 3 -0.0024 3.301 22.245 23.141\n",
+      "35 0 8 0.09779999999999998 2.5904904 23.0037029 23.4690933\n",
+      "36 0 3 -0.034300000000000004 2.836 21.69 21.793\n",
+      "37 0 5 0.0295 3.6122523 21.0091682 21.4437154\n",
+      "38 0 5 0.0295 1.8842852 21.1608645 21.8415253\n",
+      "39 0 6 0.0118 2.686 22.748 20.738\n",
+      "40 0 6 -0.1256 3.776 23.144 19.973\n",
+      "41 0 11 0.13299999999999998 4.7281356 22.6271827 20.0931566\n",
+      "42 0 6 -0.1704 3.661 24.194 19.056\n",
+      "43 0 11 0.143 4.5218755 24.4995216 18.4613148\n",
+      "44 0 6 -0.10719999999999999 2.441 24.85 18.904\n",
+      "45 0 11 0.12969999999999998 2.3487737 25.6700563 18.1918891\n",
+      "46 0 6 -0.1704 1.339 24.458 19.662\n",
+      "47 0 11 0.143 0.3814516 24.9657252 19.5461713\n",
+      "48 0 6 -0.1256 1.467 23.407 20.575\n",
+      "49 0 11 0.13299999999999998 0.6086692 23.0938449 21.1693922\n",
+      "50 0 6 0.5973000005487781 3.342 21.129 24.166\n",
+      "51 0 7 -0.5679000016463344 4.404 20.554 24.413\n",
+      "52 0 1 -0.25479999999999997 2.195 20.816 24.794\n",
+      "53 0 3 0.0192 0.893 21.496 24.682\n",
+      "54 0 8 0.039099999999999996 0.349422 21.1242394 23.813428\n",
+      "55 0 8 0.039099999999999996 1.0391313 22.5718299 24.5853842\n",
+      "56 0 3 0.0189 0.234 21.122 25.978\n",
+      "57 0 5 0.0213 -0.8505723 21.1829188 25.8880507\n",
+      "58 0 5 0.0213 0.5688803 21.7783279 26.7812374\n",
+      "59 0 3 -0.007 0.686 19.71 26.216\n",
+      "60 0 5 0.0253 0.1199255 19.0616843 25.5471611\n",
+      "61 0 5 0.0253 0.6020643 19.3393435 27.2376008\n",
+      "62 0 3 -0.0266 2.151 19.74 25.792\n",
+      "63 0 8 0.06409999999999999 2.8356578 19.9799578 26.6054877\n",
+      "64 0 6 0.5896000010975563 2.559 18.416 25.16\n",
+      "65 0 7 -0.5747999978048874 2.32 18.174 23.964\n",
+      "66 0 1 -0.4157 3.177 17.567 25.974\n",
+      "67 0 2 0.27190000000000003 3.3841392 17.8404635 26.9239528\n",
+      "68 0 3 -0.0518 3.592 16.251 25.532\n",
+      "69 0 8 0.09219999999999999 4.4025354 16.3318043 24.8077057\n",
+      "70 0 3 -0.1102 4.09 15.446 26.736\n",
+      "71 0 5 0.0457 4.9974869 15.9563527 27.0586559\n",
+      "72 0 5 0.0457 3.3406507 15.5044929 27.5254012\n",
+      "73 0 3 0.35309999999999997 4.407 13.981 26.443\n",
+      "74 0 5 -0.0361 3.5377945 13.512059 25.9818309\n",
+      "75 0 3 -0.41209999999999997 5.598 13.881 25.499\n",
+      "76 0 5 0.09999999999999999 6.4677684 14.3493506 25.9597053\n",
+      "77 0 5 0.09999999999999999 5.8151121 12.8321149 25.2970019\n",
+      "78 0 5 0.09999999999999999 5.364706 14.3898659 24.5637301\n",
+      "79 0 3 -0.41209999999999997 4.685 13.244 27.755\n",
+      "80 0 5 0.09999999999999999 3.8071411 13.3028068 28.3984322\n",
+      "81 0 5 0.09999999999999999 4.9110497 12.1987177 27.5443159\n",
+      "82 0 5 0.09999999999999999 5.5351048 13.7047775 28.2580953\n",
+      "83 0 6 0.5973000005487781 2.453 15.499 24.859\n",
+      "84 0 7 -0.5679000016463344 2.63 14.941 23.782\n",
+      "85 0 1 -0.5163 1.271 15.511 25.47\n",
+      "86 0 2 0.2936 1.1313207 15.9674311 26.3600897\n",
+      "87 0 3 0.038099999999999995 0.163 14.754 24.9\n",
+      "88 0 8 0.088 0.4557765 13.7143264 24.7535077\n",
+      "89 0 3 -0.030299999999999997 -1.038 14.795 25.848\n",
+      "90 0 5 -0.0122 -0.6813189 14.7063596 26.874168\n",
+      "91 0 5 -0.0122 -1.5154679 15.7654319 25.7124038\n",
+      "92 0 6 0.7993999989024436 -2.043 13.693 25.565\n",
+      "93 0 7 -0.8013999989024437 -1.635 12.534 25.462\n",
+      "94 0 7 -0.8013999989024437 -3.255 13.989 25.469\n",
+      "95 0 6 0.5366000000000001 -0.227 15.218 23.5\n",
+      "96 0 7 -0.5819000016463345 -0.656 14.421 22.674\n",
+      "97 0 1 -0.4157 -0.084 16.513 23.246\n",
+      "98 0 2 0.27190000000000003 0.2209852 17.1507875 23.9673255\n",
+      "99 0 3 -0.08750000000000001 -0.395 17.055 21.933\n",
+      "100 0 8 0.09689999999999999 -1.3610169 16.695253 21.5787506\n",
+      "101 0 3 0.2985 -0.437 18.589 22.0\n",
+      "102 0 5 -0.029699999999999997 0.4627249 18.9481836 22.4995814\n",
+      "103 0 3 -0.3192 -0.508 19.176 20.604\n",
+      "104 0 5 0.07909999999999999 -1.4077669 18.8176113 20.103922\n",
+      "105 0 5 0.07909999999999999 -0.5371536 20.2637453 20.6677231\n",
+      "106 0 5 0.07909999999999999 0.3698021 18.869278 20.035241\n",
+      "107 0 3 -0.3192 -1.65 19.012 22.812\n",
+      "108 0 5 0.07909999999999999 -1.5752652 18.6009573 23.8187575\n",
+      "109 0 5 0.07909999999999999 -1.6901141 20.0999054 22.8663353\n",
+      "110 0 5 0.07909999999999999 -2.555852 18.6389509 22.334122\n",
+      "111 0 6 0.5973000005487781 0.644 16.606 20.902\n",
+      "112 0 7 -0.5679000016463344 0.305 16.224 19.783\n",
+      "113 0 1 -0.4157 1.918 16.629 21.28\n",
+      "114 0 2 0.27190000000000003 2.1922349 16.9725172 22.1893352\n",
+      "115 0 3 -0.0518 2.964 16.231 20.348\n",
+      "116 0 8 0.09219999999999999 2.8257847 16.7362219 19.3920991\n",
+      "117 0 3 -0.1102 4.342 16.615 20.912\n",
+      "118 0 5 0.0457 4.3750384 16.2228358 21.9284718\n",
+      "119 0 5 0.0457 5.1025816 16.1207824 20.307546\n",
+      "120 0 3 0.35309999999999997 4.613 18.134 20.938\n",
+      "121 0 5 -0.0361 3.7969914 18.6349465 21.4588487\n",
+      "122 0 3 -0.41209999999999997 5.914 18.416 21.652\n",
+      "123 0 5 0.09999999999999999 6.730599 17.9157271 21.1314311\n",
+      "124 0 5 0.09999999999999999 6.0963654 19.4905567 21.6650975\n",
+      "125 0 5 0.09999999999999999 5.855129 18.0454862 22.6754032\n",
+      "126 0 3 -0.41209999999999997 4.677 18.68 19.52\n",
+      "127 0 5 0.09999999999999999 3.7283198 18.4955635 19.0159282\n",
+      "128 0 5 0.09999999999999999 4.8686585 19.7525587 19.5514017\n",
+      "129 0 5 0.09999999999999999 5.4799562 18.1837587 18.9749267\n",
+      "130 0 6 0.5973000005487781 2.899 14.741 20.03\n",
+      "131 0 7 -0.5679000016463344 3.188 14.326 18.909\n",
+      "132 0 1 -0.3821 2.494 13.932 21.003\n",
+      "133 0 2 0.2681 2.253189 14.2946812 21.9143571\n",
+      "134 0 3 -0.3438 2.396 12.499 20.784\n",
+      "135 0 8 0.1438 3.2180644 12.1423119 20.1634495\n",
+      "136 0 3 0.194 2.428 11.736 22.137\n",
+      "137 0 5 0.0308 1.6824627 12.1669591 22.8052422\n",
+      "138 0 3 -0.3064 2.123 10.255 21.922\n",
+      "139 0 5 0.0836 2.868436 9.8232094 21.2541804\n",
+      "140 0 5 0.0836 2.149468 9.7352861 22.8797564\n",
+      "141 0 5 0.0836 1.1331113 10.1480352 21.4784004\n",
+      "142 0 3 -0.3064 3.783 11.898 22.778\n",
+      "143 0 5 0.0836 3.9778112 12.9557991 22.9546682\n",
+      "144 0 5 0.0836 3.8030627 11.3619666 23.7268758\n",
+      "145 0 5 0.0836 4.549129 11.4935222 22.1165283\n",
+      "146 0 6 0.835 1.118 12.099 20.063\n",
+      "147 0 7 -0.817300000548778 1.143 11.292 19.138\n",
+      "148 0 7 -0.817300000548778 0.0364896 12.5759095 20.3996484\n",
+      "\n",
+      "Bonds\n",
+      "\n",
+      "1 4 10 11\n",
+      "2 4 10 12\n",
+      "3 4 7 8\n",
+      "4 4 7 9\n",
+      "5 7 5 6\n",
+      "6 10 1 2\n",
+      "7 10 1 3\n",
+      "8 10 1 4\n",
+      "9 12 28 29\n",
+      "10 13 24 25\n",
+      "11 13 24 26\n",
+      "12 13 24 27\n",
+      "13 14 22 23\n",
+      "14 17 20 21\n",
+      "15 19 18 19\n",
+      "16 21 48 49\n",
+      "17 21 46 47\n",
+      "18 21 44 45\n",
+      "19 21 42 43\n",
+      "20 21 40 41\n",
+      "21 13 36 37\n",
+      "22 13 36 38\n",
+      "23 17 34 35\n",
+      "24 19 32 33\n",
+      "25 17 62 63\n",
+      "26 13 59 60\n",
+      "27 13 59 61\n",
+      "28 13 56 57\n",
+      "29 13 56 58\n",
+      "30 26 53 54\n",
+      "31 26 53 55\n",
+      "32 13 79 80\n",
+      "33 13 79 81\n",
+      "34 13 79 82\n",
+      "35 13 75 76\n",
+      "36 13 75 77\n",
+      "37 13 75 78\n",
+      "38 28 73 74\n",
+      "39 4 70 71\n",
+      "40 4 70 72\n",
+      "41 17 68 69\n",
+      "42 19 66 67\n",
+      "43 4 89 90\n",
+      "44 4 89 91\n",
+      "45 17 87 88\n",
+      "46 19 85 86\n",
+      "47 13 107 108\n",
+      "48 13 107 109\n",
+      "49 13 107 110\n",
+      "50 13 103 104\n",
+      "51 13 103 105\n",
+      "52 13 103 106\n",
+      "53 28 101 102\n",
+      "54 17 99 100\n",
+      "55 19 97 98\n",
+      "56 13 126 127\n",
+      "57 13 126 128\n",
+      "58 13 126 129\n",
+      "59 13 122 123\n",
+      "60 13 122 124\n",
+      "61 13 122 125\n",
+      "62 28 120 121\n",
+      "63 4 117 118\n",
+      "64 4 117 119\n",
+      "65 17 115 116\n",
+      "66 19 113 114\n",
+      "67 13 142 143\n",
+      "68 13 142 144\n",
+      "69 13 142 145\n",
+      "70 13 138 139\n",
+      "71 13 138 140\n",
+      "72 13 138 141\n",
+      "73 28 136 137\n",
+      "74 17 134 135\n",
+      "75 19 132 133\n",
+      "76 1 16 17\n",
+      "77 2 16 18\n",
+      "78 3 13 14\n",
+      "79 3 13 15\n",
+      "80 5 10 13\n",
+      "81 6 7 10\n",
+      "82 8 5 7\n",
+      "83 9 5 16\n",
+      "84 11 1 5\n",
+      "85 1 30 31\n",
+      "86 2 30 32\n",
+      "87 15 22 24\n",
+      "88 16 22 28\n",
+      "89 18 20 22\n",
+      "90 9 20 30\n",
+      "91 20 18 20\n",
+      "92 1 50 51\n",
+      "93 2 50 52\n",
+      "94 22 46 48\n",
+      "95 22 44 46\n",
+      "96 22 42 44\n",
+      "97 22 40 42\n",
+      "98 22 39 40\n",
+      "99 22 39 48\n",
+      "100 23 36 39\n",
+      "101 24 34 36\n",
+      "102 9 34 50\n",
+      "103 20 32 34\n",
+      "104 1 64 65\n",
+      "105 2 64 66\n",
+      "106 9 62 64\n",
+      "107 24 59 62\n",
+      "108 25 56 59\n",
+      "109 25 53 56\n",
+      "110 27 52 53\n",
+      "111 20 52 62\n",
+      "112 1 83 84\n",
+      "113 2 83 85\n",
+      "114 15 73 75\n",
+      "115 15 73 79\n",
+      "116 29 70 73\n",
+      "117 8 68 70\n",
+      "118 9 68 83\n",
+      "119 20 66 68\n",
+      "120 1 95 96\n",
+      "121 2 95 97\n",
+      "122 3 92 93\n",
+      "123 3 92 94\n",
+      "124 5 89 92\n",
+      "125 8 87 89\n",
+      "126 9 87 95\n",
+      "127 20 85 87\n",
+      "128 1 111 112\n",
+      "129 2 111 113\n",
+      "130 15 101 103\n",
+      "131 15 101 107\n",
+      "132 18 99 101\n",
+      "133 9 99 111\n",
+      "134 20 97 99\n",
+      "135 1 130 131\n",
+      "136 2 130 132\n",
+      "137 15 120 122\n",
+      "138 15 120 126\n",
+      "139 29 117 120\n",
+      "140 8 115 117\n",
+      "141 9 115 130\n",
+      "142 20 113 115\n",
+      "143 30 146 147\n",
+      "144 30 146 148\n",
+      "145 15 136 138\n",
+      "146 15 136 142\n",
+      "147 18 134 136\n",
+      "148 9 134 146\n",
+      "149 20 132 134\n",
+      "\n",
+      "Angles\n",
+      "\n",
+      "1 2 16 18 19\n",
+      "2 5 12 10 13\n",
+      "3 6 11 10 12\n",
+      "4 5 11 10 13\n",
+      "5 8 9 7 10\n",
+      "6 6 8 7 9\n",
+      "7 8 8 7 10\n",
+      "8 8 7 10 11\n",
+      "9 8 7 10 12\n",
+      "10 11 6 5 7\n",
+      "11 12 6 5 16\n",
+      "12 13 5 7 8\n",
+      "13 13 5 7 9\n",
+      "14 17 4 1 5\n",
+      "15 18 3 1 4\n",
+      "16 17 3 1 5\n",
+      "17 18 2 1 3\n",
+      "18 18 2 1 4\n",
+      "19 17 2 1 5\n",
+      "20 19 1 5 6\n",
+      "21 2 30 32 33\n",
+      "22 22 26 24 27\n",
+      "23 22 25 24 26\n",
+      "24 22 25 24 27\n",
+      "25 24 23 22 24\n",
+      "26 25 23 22 28\n",
+      "27 27 22 24 25\n",
+      "28 27 22 24 26\n",
+      "29 27 22 24 27\n",
+      "30 28 22 28 29\n",
+      "31 29 21 20 22\n",
+      "32 30 21 20 30\n",
+      "33 31 20 22 23\n",
+      "34 34 19 18 20\n",
+      "35 35 18 20 21\n",
+      "36 39 47 46 48\n",
+      "37 39 46 48 49\n",
+      "38 39 45 44 46\n",
+      "39 39 44 46 47\n",
+      "40 39 43 42 44\n",
+      "41 39 42 44 45\n",
+      "42 39 41 40 42\n",
+      "43 39 40 42 43\n",
+      "44 39 39 40 41\n",
+      "45 39 39 48 49\n",
+      "46 41 38 36 39\n",
+      "47 22 37 36 38\n",
+      "48 41 37 36 39\n",
+      "49 44 35 34 36\n",
+      "50 30 35 34 50\n",
+      "51 45 34 36 37\n",
+      "52 45 34 36 38\n",
+      "53 34 33 32 34\n",
+      "54 35 32 34 35\n",
+      "55 2 64 66 67\n",
+      "56 30 63 62 64\n",
+      "57 45 61 59 62\n",
+      "58 22 60 59 61\n",
+      "59 45 60 59 62\n",
+      "60 44 59 62 63\n",
+      "61 48 58 56 59\n",
+      "62 22 57 56 58\n",
+      "63 48 57 56 59\n",
+      "64 48 56 59 60\n",
+      "65 48 56 59 61\n",
+      "66 50 55 53 56\n",
+      "67 51 54 53 55\n",
+      "68 50 54 53 56\n",
+      "69 48 53 56 57\n",
+      "70 48 53 56 58\n",
+      "71 54 52 53 54\n",
+      "72 54 52 53 55\n",
+      "73 35 52 62 63\n",
+      "74 2 83 85 86\n",
+      "75 22 81 79 82\n",
+      "76 22 80 79 81\n",
+      "77 22 80 79 82\n",
+      "78 22 77 75 78\n",
+      "79 22 76 75 77\n",
+      "80 22 76 75 78\n",
+      "81 57 74 73 75\n",
+      "82 57 74 73 79\n",
+      "83 27 73 75 76\n",
+      "84 27 73 75 77\n",
+      "85 27 73 75 78\n",
+      "86 27 73 79 80\n",
+      "87 27 73 79 81\n",
+      "88 27 73 79 82\n",
+      "89 58 72 70 73\n",
+      "90 6 71 70 72\n",
+      "91 58 71 70 73\n",
+      "92 59 70 73 74\n",
+      "93 61 69 68 70\n",
+      "94 30 69 68 83\n",
+      "95 13 68 70 71\n",
+      "96 13 68 70 72\n",
+      "97 34 67 66 68\n",
+      "98 35 66 68 69\n",
+      "99 2 95 97 98\n",
+      "100 5 91 89 92\n",
+      "101 6 90 89 91\n",
+      "102 5 90 89 92\n",
+      "103 61 88 87 89\n",
+      "104 30 88 87 95\n",
+      "105 13 87 89 90\n",
+      "106 13 87 89 91\n",
+      "107 34 86 85 87\n",
+      "108 35 85 87 88\n",
+      "109 2 111 113 114\n",
+      "110 22 109 107 110\n",
+      "111 22 108 107 109\n",
+      "112 22 108 107 110\n",
+      "113 22 105 103 106\n",
+      "114 22 104 103 105\n",
+      "115 22 104 103 106\n",
+      "116 57 102 101 103\n",
+      "117 57 102 101 107\n",
+      "118 27 101 103 104\n",
+      "119 27 101 103 105\n",
+      "120 27 101 103 106\n",
+      "121 27 101 107 108\n",
+      "122 27 101 107 109\n",
+      "123 27 101 107 110\n",
+      "124 29 100 99 101\n",
+      "125 30 100 99 111\n",
+      "126 65 99 101 102\n",
+      "127 34 98 97 99\n",
+      "128 35 97 99 100\n",
+      "129 2 130 132 133\n",
+      "130 22 128 126 129\n",
+      "131 22 127 126 128\n",
+      "132 22 127 126 129\n",
+      "133 22 124 122 125\n",
+      "134 22 123 122 124\n",
+      "135 22 123 122 125\n",
+      "136 57 121 120 122\n",
+      "137 57 121 120 126\n",
+      "138 27 120 122 123\n",
+      "139 27 120 122 124\n",
+      "140 27 120 122 125\n",
+      "141 27 120 126 127\n",
+      "142 27 120 126 128\n",
+      "143 27 120 126 129\n",
+      "144 58 119 117 120\n",
+      "145 6 118 117 119\n",
+      "146 58 118 117 120\n",
+      "147 59 117 120 121\n",
+      "148 61 116 115 117\n",
+      "149 30 116 115 130\n",
+      "150 13 115 117 118\n",
+      "151 13 115 117 119\n",
+      "152 34 114 113 115\n",
+      "153 35 113 115 116\n",
+      "154 22 144 142 145\n",
+      "155 22 143 142 144\n",
+      "156 22 143 142 145\n",
+      "157 22 140 138 141\n",
+      "158 22 139 138 140\n",
+      "159 22 139 138 141\n",
+      "160 57 137 136 138\n",
+      "161 57 137 136 142\n",
+      "162 27 136 138 139\n",
+      "163 27 136 138 140\n",
+      "164 27 136 138 141\n",
+      "165 27 136 142 143\n",
+      "166 27 136 142 144\n",
+      "167 27 136 142 145\n",
+      "168 29 135 134 136\n",
+      "169 30 135 134 146\n",
+      "170 65 134 136 137\n",
+      "171 34 133 132 134\n",
+      "172 35 132 134 135\n",
+      "173 1 17 16 18\n",
+      "174 3 16 18 20\n",
+      "175 4 14 13 15\n",
+      "176 7 10 13 14\n",
+      "177 7 10 13 15\n",
+      "178 9 7 5 16\n",
+      "179 10 7 10 13\n",
+      "180 14 5 7 10\n",
+      "181 15 5 16 17\n",
+      "182 16 5 16 18\n",
+      "183 20 1 5 7\n",
+      "184 21 1 5 16\n",
+      "185 1 31 30 32\n",
+      "186 3 30 32 34\n",
+      "187 23 24 22 28\n",
+      "188 26 22 20 30\n",
+      "189 32 20 22 24\n",
+      "190 33 20 22 28\n",
+      "191 15 20 30 31\n",
+      "192 16 20 30 32\n",
+      "193 36 18 20 22\n",
+      "194 37 18 20 30\n",
+      "195 1 51 50 52\n",
+      "196 38 50 52 53\n",
+      "197 3 50 52 62\n",
+      "198 40 44 46 48\n",
+      "199 40 42 44 46\n",
+      "200 40 40 39 48\n",
+      "201 40 40 42 44\n",
+      "202 40 39 40 42\n",
+      "203 40 39 48 46\n",
+      "204 42 36 34 50\n",
+      "205 43 36 39 40\n",
+      "206 43 36 39 48\n",
+      "207 46 34 36 39\n",
+      "208 15 34 50 51\n",
+      "209 16 34 50 52\n",
+      "210 47 32 34 36\n",
+      "211 37 32 34 50\n",
+      "212 1 65 64 66\n",
+      "213 3 64 66 68\n",
+      "214 15 62 64 65\n",
+      "215 16 62 64 66\n",
+      "216 42 59 62 64\n",
+      "217 49 56 59 62\n",
+      "218 52 53 52 62\n",
+      "219 53 53 56 59\n",
+      "220 55 52 53 56\n",
+      "221 47 52 62 59\n",
+      "222 37 52 62 64\n",
+      "223 1 84 83 85\n",
+      "224 3 83 85 87\n",
+      "225 56 75 73 79\n",
+      "226 9 70 68 83\n",
+      "227 60 70 73 75\n",
+      "228 60 70 73 79\n",
+      "229 62 68 70 73\n",
+      "230 15 68 83 84\n",
+      "231 16 68 83 85\n",
+      "232 63 66 68 70\n",
+      "233 37 66 68 83\n",
+      "234 1 96 95 97\n",
+      "235 3 95 97 99\n",
+      "236 4 93 92 94\n",
+      "237 9 89 87 95\n",
+      "238 7 89 92 93\n",
+      "239 7 89 92 94\n",
+      "240 64 87 89 92\n",
+      "241 15 87 95 96\n",
+      "242 16 87 95 97\n",
+      "243 63 85 87 89\n",
+      "244 37 85 87 95\n",
+      "245 1 112 111 113\n",
+      "246 3 111 113 115\n",
+      "247 56 103 101 107\n",
+      "248 26 101 99 111\n",
+      "249 32 99 101 103\n",
+      "250 32 99 101 107\n",
+      "251 15 99 111 112\n",
+      "252 16 99 111 113\n",
+      "253 36 97 99 101\n",
+      "254 37 97 99 111\n",
+      "255 1 131 130 132\n",
+      "256 3 130 132 134\n",
+      "257 56 122 120 126\n",
+      "258 9 117 115 130\n",
+      "259 60 117 120 122\n",
+      "260 60 117 120 126\n",
+      "261 62 115 117 120\n",
+      "262 15 115 130 131\n",
+      "263 16 115 130 132\n",
+      "264 63 113 115 117\n",
+      "265 37 113 115 130\n",
+      "266 66 147 146 148\n",
+      "267 56 138 136 142\n",
+      "268 26 136 134 146\n",
+      "269 32 134 136 138\n",
+      "270 32 134 136 142\n",
+      "271 67 134 146 147\n",
+      "272 67 134 146 148\n",
+      "273 36 132 134 136\n",
+      "274 37 132 134 146\n",
+      "\n",
+      "Dihedrals\n",
+      "\n",
+      "1 1 17 16 18 19\n",
+      "2 2 17 16 18 19\n",
+      "3 3 16 18 20 21\n",
+      "4 3 12 10 13 14\n",
+      "5 3 12 10 13 15\n",
+      "6 3 11 10 13 14\n",
+      "7 3 11 10 13 15\n",
+      "8 14 9 7 5 16\n",
+      "9 15 9 7 10 11\n",
+      "10 15 9 7 10 12\n",
+      "11 14 9 7 10 13\n",
+      "12 14 8 7 5 16\n",
+      "13 15 8 7 10 11\n",
+      "14 15 8 7 10 12\n",
+      "15 14 8 7 10 13\n",
+      "16 14 6 5 7 8\n",
+      "17 14 6 5 7 9\n",
+      "18 14 6 5 7 10\n",
+      "19 3 6 5 16 17\n",
+      "20 3 6 5 16 18\n",
+      "21 21 5 7 10 11\n",
+      "22 21 5 7 10 12\n",
+      "23 2 5 16 18 19\n",
+      "24 14 4 1 5 6\n",
+      "25 14 4 1 5 7\n",
+      "26 14 4 1 5 16\n",
+      "27 14 3 1 5 6\n",
+      "28 14 3 1 5 7\n",
+      "29 14 3 1 5 16\n",
+      "30 14 2 1 5 6\n",
+      "31 14 2 1 5 7\n",
+      "32 14 2 1 5 16\n",
+      "33 14 1 5 7 8\n",
+      "34 14 1 5 7 9\n",
+      "35 1 31 30 32 33\n",
+      "36 2 31 30 32 33\n",
+      "37 3 30 32 34 35\n",
+      "38 33 27 24 22 28\n",
+      "39 34 27 24 22 28\n",
+      "40 33 26 24 22 28\n",
+      "41 34 26 24 22 28\n",
+      "42 33 25 24 22 28\n",
+      "43 34 25 24 22 28\n",
+      "44 39 24 22 28 29\n",
+      "45 40 24 22 28 29\n",
+      "46 41 24 22 28 29\n",
+      "47 42 24 22 28 29\n",
+      "48 14 23 22 20 30\n",
+      "49 14 23 22 24 25\n",
+      "50 14 23 22 24 26\n",
+      "51 14 23 22 24 27\n",
+      "52 43 23 22 28 29\n",
+      "53 14 21 20 22 23\n",
+      "54 14 21 20 22 24\n",
+      "55 33 21 20 22 28\n",
+      "56 34 21 20 22 28\n",
+      "57 44 21 20 30 31\n",
+      "58 3 21 20 30 31\n",
+      "59 45 21 20 30 31\n",
+      "60 3 21 20 30 32\n",
+      "61 21 20 22 24 25\n",
+      "62 21 20 22 24 26\n",
+      "63 21 20 22 24 27\n",
+      "64 46 20 22 28 29\n",
+      "65 47 20 22 28 29\n",
+      "66 41 20 22 28 29\n",
+      "67 48 20 22 28 29\n",
+      "68 2 20 30 32 33\n",
+      "69 3 19 18 20 21\n",
+      "70 3 19 18 20 22\n",
+      "71 3 19 18 20 30\n",
+      "72 14 18 20 22 23\n",
+      "73 3 50 52 53 54\n",
+      "74 3 50 52 53 55\n",
+      "75 3 50 52 62 63\n",
+      "76 59 47 46 48 49\n",
+      "77 59 45 44 46 47\n",
+      "78 59 45 44 46 48\n",
+      "79 59 44 46 48 49\n",
+      "80 59 43 42 44 45\n",
+      "81 59 43 42 44 46\n",
+      "82 59 42 44 46 47\n",
+      "83 59 41 40 39 48\n",
+      "84 59 41 40 42 43\n",
+      "85 59 41 40 42 44\n",
+      "86 59 40 39 48 49\n",
+      "87 59 40 42 44 45\n",
+      "88 59 39 40 42 43\n",
+      "89 59 39 48 46 47\n",
+      "90 14 38 36 34 50\n",
+      "91 3 38 36 39 40\n",
+      "92 3 38 36 39 48\n",
+      "93 14 37 36 34 50\n",
+      "94 3 37 36 39 40\n",
+      "95 3 37 36 39 48\n",
+      "96 59 36 39 40 41\n",
+      "97 59 36 39 48 49\n",
+      "98 14 35 34 36 37\n",
+      "99 14 35 34 36 38\n",
+      "100 14 35 34 36 39\n",
+      "101 44 35 34 50 51\n",
+      "102 3 35 34 50 51\n",
+      "103 45 35 34 50 51\n",
+      "104 3 35 34 50 52\n",
+      "105 3 33 32 34 35\n",
+      "106 3 33 32 34 36\n",
+      "107 3 33 32 34 50\n",
+      "108 14 32 34 36 37\n",
+      "109 14 32 34 36 38\n",
+      "110 1 65 64 66 67\n",
+      "111 2 65 64 66 67\n",
+      "112 3 64 66 68 69\n",
+      "113 44 63 62 64 65\n",
+      "114 3 63 62 64 65\n",
+      "115 45 63 62 64 65\n",
+      "116 3 63 62 64 66\n",
+      "117 2 62 64 66 67\n",
+      "118 14 61 59 62 63\n",
+      "119 14 61 59 62 64\n",
+      "120 14 60 59 62 63\n",
+      "121 14 60 59 62 64\n",
+      "122 15 58 56 59 60\n",
+      "123 15 58 56 59 61\n",
+      "124 21 58 56 59 62\n",
+      "125 15 57 56 59 60\n",
+      "126 15 57 56 59 61\n",
+      "127 21 57 56 59 62\n",
+      "128 14 56 59 62 63\n",
+      "129 3 55 53 52 62\n",
+      "130 14 55 53 56 57\n",
+      "131 14 55 53 56 58\n",
+      "132 14 55 53 56 59\n",
+      "133 3 54 53 52 62\n",
+      "134 14 54 53 56 57\n",
+      "135 14 54 53 56 58\n",
+      "136 14 54 53 56 59\n",
+      "137 3 53 52 62 63\n",
+      "138 21 53 56 59 60\n",
+      "139 21 53 56 59 61\n",
+      "140 14 52 53 56 57\n",
+      "141 14 52 53 56 58\n",
+      "142 14 52 62 59 60\n",
+      "143 14 52 62 59 61\n",
+      "144 1 84 83 85 86\n",
+      "145 2 84 83 85 86\n",
+      "146 3 83 85 87 88\n",
+      "147 21 78 75 73 79\n",
+      "148 21 77 75 73 79\n",
+      "149 21 76 75 73 79\n",
+      "150 21 75 73 79 80\n",
+      "151 21 75 73 79 81\n",
+      "152 21 75 73 79 82\n",
+      "153 15 74 73 75 76\n",
+      "154 15 74 73 75 77\n",
+      "155 15 74 73 75 78\n",
+      "156 15 74 73 79 80\n",
+      "157 15 74 73 79 81\n",
+      "158 15 74 73 79 82\n",
+      "159 14 72 70 68 83\n",
+      "160 15 72 70 73 74\n",
+      "161 21 72 70 73 75\n",
+      "162 21 72 70 73 79\n",
+      "163 14 71 70 68 83\n",
+      "164 15 71 70 73 74\n",
+      "165 21 71 70 73 75\n",
+      "166 21 71 70 73 79\n",
+      "167 21 70 73 75 76\n",
+      "168 21 70 73 75 77\n",
+      "169 21 70 73 75 78\n",
+      "170 21 70 73 79 80\n",
+      "171 21 70 73 79 81\n",
+      "172 21 70 73 79 82\n",
+      "173 14 69 68 70 71\n",
+      "174 14 69 68 70 72\n",
+      "175 14 69 68 70 73\n",
+      "176 44 69 68 83 84\n",
+      "177 3 69 68 83 84\n",
+      "178 45 69 68 83 84\n",
+      "179 3 69 68 83 85\n",
+      "180 21 68 70 73 74\n",
+      "181 2 68 83 85 86\n",
+      "182 3 67 66 68 69\n",
+      "183 3 67 66 68 70\n",
+      "184 3 67 66 68 83\n",
+      "185 14 66 68 70 71\n",
+      "186 14 66 68 70 72\n",
+      "187 1 96 95 97 98\n",
+      "188 2 96 95 97 98\n",
+      "189 3 95 97 99 100\n",
+      "190 14 91 89 87 95\n",
+      "191 3 91 89 92 93\n",
+      "192 3 91 89 92 94\n",
+      "193 14 90 89 87 95\n",
+      "194 3 90 89 92 93\n",
+      "195 3 90 89 92 94\n",
+      "196 14 88 87 89 90\n",
+      "197 14 88 87 89 91\n",
+      "198 14 88 87 89 92\n",
+      "199 44 88 87 95 96\n",
+      "200 3 88 87 95 96\n",
+      "201 45 88 87 95 96\n",
+      "202 3 88 87 95 97\n",
+      "203 2 87 95 97 98\n",
+      "204 3 86 85 87 88\n",
+      "205 3 86 85 87 89\n",
+      "206 3 86 85 87 95\n",
+      "207 14 85 87 89 90\n",
+      "208 14 85 87 89 91\n",
+      "209 1 112 111 113 114\n",
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+      "608 2 115 130 132 134\n",
+      "609 79 113 115 117 120\n",
+      "610 80 113 115 117 120\n",
+      "611 12 113 115 117 120\n",
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+      "613 3 113 115 130 131\n",
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+      "617 6 113 115 130 132\n",
+      "618 35 142 136 134 146\n",
+      "619 36 142 136 134 146\n",
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+      "621 38 142 136 134 146\n",
+      "622 35 138 136 134 146\n",
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+      "624 37 138 136 134 146\n",
+      "625 38 138 136 134 146\n",
+      "626 3 136 134 146 147\n",
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+      "628 49 132 134 136 138\n",
+      "629 50 132 134 136 138\n",
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+      "631 51 132 134 136 138\n",
+      "632 49 132 134 136 142\n",
+      "633 50 132 134 136 142\n",
+      "634 37 132 134 136 142\n",
+      "635 51 132 134 136 142\n",
+      "636 3 132 134 146 147\n",
+      "637 3 132 134 146 148\n",
+      "638 91 5 18 16 17\n",
+      "639 91 10 14 13 15\n",
+      "640 91 20 32 30 31\n",
+      "641 91 34 52 50 51\n",
+      "642 92 40 48 39 36\n",
+      "643 91 62 66 64 65\n",
+      "644 93 50 53 52 62\n",
+      "645 91 68 85 83 84\n",
+      "646 91 87 97 95 96\n",
+      "647 91 89 93 92 94\n",
+      "648 91 99 113 111 112\n",
+      "649 91 115 132 130 131\n",
+      "650 91 134 147 146 148\n",
+      "\n",
+      "\n"
+     ]
     }
    ],
    "source": [
-    "from ipywidgets import interact, interactive, fixed\n",
-    "interact(apply_user_force, x=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False),\n",
-    "            y=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False),\n",
-    "            z=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False))"
+    "print data"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
   {
    "cell_type": "code",
    "execution_count": null,
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
index 9f9e1a8..1dbe26a 100644
--- a/moldesign-examples/log.lammps
+++ b/moldesign-examples/log.lammps
@@ -8,13 +8,11 @@ angle_style harmonic
 dihedral_style harmonic
 improper_style harmonic
 kspace_style pppm 0.0001
-read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpVjQi8q/data.lammps_mol
-  orthogonal box = (-50 -50 -50) to (100 100 100)
+read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpU9xRGE/data.lammps_mol
+  orthogonal box = (-53.255 -40.2647 -34.146) to (58.8446 79.2298 78.3984)
   1 by 1 by 1 MPI processor grid
   reading atoms ...
-  1013 atoms
-  reading velocities ...
-  1013 velocities
+  148 atoms
   scanning bonds ...
   4 = max bonds/atom
   scanning angles ...
@@ -22,8338 +20,12 @@ read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpVjQi8q/data.lammps
   scanning dihedrals ...
   28 = max dihedrals/atom
   reading bonds ...
-  1024 bonds
+  149 bonds
   reading angles ...
-  1862 angles
+  274 angles
   reading dihedrals ...
-  4484 dihedrals
+  650 dihedrals
   4 = max # of 1-2 neighbors
   9 = max # of 1-3 neighbors
   19 = max # of 1-4 neighbors
   21 = max # of special neighbors
-neighbor    2.0 bin
-group affected_atom id 799
-1 atoms in group affected_atom
-thermo_style one
-run 0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-PPPM initialization ...
-WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 25 25 25
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/charmm/coul/long, half, perpetual
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Memory usage per processor = 21.6181 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0    313.19105   -5869.0001    3447.3984   -1476.8359   -37.401023 
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 1013 atoms
-
-209.7% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Bond    | 0          | 0          | 0          |   0.0 |  0.00
-Kspace  | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 9.537e-07  |            |       |100.00
-
-Nlocal:    1013 ave 1013 max 1013 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    181778 ave 181778 max 181778 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 181778
-Ave neighs/atom = 179.445
-Ave special neighs/atom = 10.997
-Neighbor list builds = 0
-Dangerous builds = 0
-print "$(pe)"
--2421.6017093327541261
-info system
-info system
-info system
-info system
-print "$(fx[1])"
--3.227570583173190677
-print "$(fy[1])"
--12.746369552666235947
-print "$(fz[1])"
-39.485245408305758019
-info system
-info system
-print "$(fx[2])"
--4.716191859174152512
-print "$(fy[2])"
-4.3070945199572276962
-print "$(fz[2])"
--4.239803334426412107
-info system
-info system
-print "$(fx[3])"
--9.353976404254000343
-print "$(fy[3])"
-1.833541879658998397
-print "$(fz[3])"
--7.0202374646930385538
-info system
-info system
-print "$(fx[4])"
--3.4908375486051528291
-print "$(fy[4])"
-1.7027459849261874503
-print "$(fz[4])"
-2.3038845703553558764
-info system
-info system
-print "$(fx[5])"
-13.166238579359982097
-print "$(fy[5])"
--6.6099315520375307997
-print "$(fz[5])"
--4.7347036338926535848
-info system
-info system
-print "$(fx[6])"
--19.418976836554168841
-print "$(fy[6])"
--18.678943524368623486
-print "$(fz[6])"
--6.8278372709230819027
-info system
-info system
-print "$(fx[7])"
-6.2247710920529888412
-print "$(fy[7])"
--1.2394312492350014754
-print "$(fz[7])"
--12.095609763055088948
-info system
-info system
-print "$(fx[8])"
--0.31095560236059066606
-print "$(fy[8])"
--0.24268733532110356443
-print "$(fz[8])"
--3.9090189308315679284
-info system
-info system
-print "$(fx[9])"
-11.333399481360174832
-print "$(fy[9])"
-14.751554230504032361
-print "$(fz[9])"
-9.1982084432642832184
-info system
-info system
-print "$(fx[10])"
--28.592418918534658445
-print "$(fy[10])"
-16.419734079799283677
-print "$(fz[10])"
-12.332747440574506115
-info system
-info system
-print "$(fx[11])"
-13.171262626046447153
-print "$(fy[11])"
--1.1005532252628822398
-print "$(fz[11])"
-4.9424098682561847795
-info system
-info system
-print "$(fx[12])"
-2.9474583574146349108
-print "$(fy[12])"
--10.328089455997769619
-print "$(fz[12])"
--1.6609230918920430131
-info system
-info system
-print "$(fx[13])"
-5.9191143589824184446
-print "$(fy[13])"
-3.0238717386148858957
-print "$(fz[13])"
-3.3352290913137809802
-info system
-info system
-print "$(fx[14])"
--2.0910219479733944681
-print "$(fy[14])"
-4.3776994580669343904
-print "$(fz[14])"
-0.61040347970754804674
-info system
-info system
-print "$(fx[15])"
--1.2205560210409771571
-print "$(fy[15])"
--0.80197811676063857078
-print "$(fz[15])"
--1.7838390669182220272
-info system
-info system
-print "$(fx[16])"
-10.608796843394005194
-print "$(fy[16])"
-2.4824515245581038059
-print "$(fz[16])"
-3.2075963482644951341
-info system
-info system
-print "$(fx[17])"
--3.4227967966351258156
-print "$(fy[17])"
--2.4785104293135220566
-print "$(fz[17])"
--2.7334493238276782456
-info system
-info system
-print "$(fx[18])"
--3.9433574024724165064
-print "$(fy[18])"
--2.5663594045054125559
-print "$(fz[18])"
--7.9827327532240337504
-info system
-info system
-print "$(fx[19])"
-4.0649304995148813902
-print "$(fy[19])"
--5.7362977574902025424
-print "$(fz[19])"
--1.7395484986675215922
-info system
-info system
-print "$(fx[20])"
-22.60901054615838035
-print "$(fy[20])"
-34.431319692356566975
-print "$(fz[20])"
--19.363734468829875368
-info system
-info system
-print "$(fx[21])"
--22.686213385780433782
-print "$(fy[21])"
--7.9302413337266655091
-print "$(fz[21])"
--0.71945375901116548345
-info system
-info system
-print "$(fx[22])"
-49.715716520507882592
-print "$(fy[22])"
--33.565683791230533473
-print "$(fz[22])"
--38.660658104912506872
-info system
-info system
-print "$(fx[23])"
--14.951077274238649295
-print "$(fy[23])"
-9.4719057900579937126
-print "$(fz[23])"
--20.608935478095627758
-info system
-info system
-print "$(fx[24])"
--145.30026303339778337
-print "$(fy[24])"
--65.354845664935609761
-print "$(fz[24])"
-99.093219794805719403
-info system
-info system
-print "$(fx[25])"
-26.061580370947474705
-print "$(fy[25])"
--3.9593072324710121279
-print "$(fz[25])"
--21.798573949393258431
-info system
-info system
-print "$(fx[26])"
-68.984181910671566129
-print "$(fy[26])"
--8.3860728625968370409
-print "$(fz[26])"
--1.3064974644089608624
-info system
-info system
-print "$(fx[27])"
-11.629855942053890061
-print "$(fy[27])"
--0.59394683473464515711
-print "$(fz[27])"
-5.7098865225926367373
-info system
-info system
-print "$(fx[28])"
-2.2594178396821380517
-print "$(fy[28])"
--7.119093266465804426
-print "$(fz[28])"
-11.469624018341635363
-info system
-info system
-print "$(fx[29])"
-2.188735215976222559
-print "$(fy[29])"
-9.9022443820854348928
-print "$(fz[29])"
-32.242462700423601518
-info system
-info system
-print "$(fx[30])"
--6.1897149607007264649
-print "$(fy[30])"
--0.44026755343225165706
-print "$(fz[30])"
--13.177459462013054292
-info system
-info system
-print "$(fx[31])"
-1.8435222531541071156
-print "$(fy[31])"
-9.0697209412628989611
-print "$(fz[31])"
--8.8970127081668373137
-info system
-info system
-print "$(fx[32])"
--4.0396950959766027012
-print "$(fy[32])"
-6.4180127882235398218
-print "$(fz[32])"
--23.471938899844808191
-info system
-info system
-print "$(fx[33])"
-22.203456157112331226
-print "$(fy[33])"
-13.293469162654256266
-print "$(fz[33])"
-22.961570716350792054
-info system
-info system
-print "$(fx[34])"
--3.3583115012500304175
-print "$(fy[34])"
--19.272245624671661801
-print "$(fz[34])"
--7.0472837605937588279
-info system
-info system
-print "$(fx[35])"
--25.110962485883895567
-print "$(fy[35])"
-42.99020037404520167
-print "$(fz[35])"
-19.399117751369374218
-info system
-info system
-print "$(fx[36])"
-29.839550077324229704
-print "$(fy[36])"
--31.482652660923815091
-print "$(fz[36])"
--22.342771556864800431
-info system
-info system
-print "$(fx[37])"
--21.454170081393733938
-print "$(fy[37])"
-246.48016785575168797
-print "$(fz[37])"
--96.602049023472375211
-info system
-info system
-print "$(fx[38])"
-6.5069985768666809278
-print "$(fy[38])"
--213.71782577535276459
-print "$(fz[38])"
-73.145786848799943414
-info system
-info system
-print "$(fx[39])"
--3.9724774010059991092
-print "$(fy[39])"
-76.755994442168145042
-print "$(fz[39])"
-75.815480475395133908
-info system
-info system
-print "$(fx[40])"
--39.076974075151888144
-print "$(fy[40])"
-10.648375166611733889
-print "$(fz[40])"
-52.765589456371479571
-info system
-info system
-print "$(fx[41])"
-55.53910630085383815
-print "$(fy[41])"
--111.32118248159699192
-print "$(fz[41])"
--13.734938632660407265
-info system
-info system
-print "$(fx[42])"
-36.992850127656240034
-print "$(fy[42])"
-19.033246208319582138
-print "$(fz[42])"
-42.548164206692021594
-info system
-info system
-print "$(fx[43])"
--33.880301075557028412
-print "$(fy[43])"
-26.80635708379535842
-print "$(fz[43])"
--2.6589498391498302965
-info system
-info system
-print "$(fx[44])"
-3.074656057958758737
-print "$(fy[44])"
--9.4851912743009521023
-print "$(fz[44])"
--12.907372257212077926
-info system
-info system
-print "$(fx[45])"
--33.394187772464285047
-print "$(fy[45])"
-4.3553682475956350117
-print "$(fz[45])"
-3.4505002883029614047
-info system
-info system
-print "$(fx[46])"
--5.8731601130498427565
-print "$(fy[46])"
-9.9553346388672991907
-print "$(fz[46])"
-0.20921356916347999544
-info system
-info system
-print "$(fx[47])"
--760.65520895438589832
-print "$(fy[47])"
--177.92161141982219874
-print "$(fz[47])"
--2064.5532913613565142
-info system
-info system
-print "$(fx[48])"
-733.86131877871821416
-print "$(fy[48])"
-180.59752418162389631
-print "$(fz[48])"
-1944.2020435940717107
-info system
-info system
-print "$(fx[49])"
-25.244820363401164087
-print "$(fy[49])"
-3.1388840718241377559
-print "$(fz[49])"
--93.130501012573191133
-info system
-info system
-print "$(fx[50])"
-39.644432689277358861
-print "$(fy[50])"
--24.857347508740616604
-print "$(fz[50])"
-40.35179497209663424
-info system
-info system
-print "$(fx[51])"
--9.071273787603768568
-print "$(fy[51])"
-64.184474588955879426
-print "$(fz[51])"
--27.549435126009033326
-info system
-info system
-print "$(fx[52])"
-14.225851254863382422
-print "$(fy[52])"
-5.5430349537494887358
-print "$(fz[52])"
--17.872875415100700991
-info system
-info system
-print "$(fx[53])"
--6.411950564179281109
-print "$(fy[53])"
-9.3188339453560953274
-print "$(fz[53])"
-5.364218417241471748
-info system
-info system
-print "$(fx[54])"
-4.3551534731810139789
-print "$(fy[54])"
-7.3834928076808354902
-print "$(fz[54])"
-6.7760660746136274213
-info system
-info system
-print "$(fx[55])"
--28.519810007465252966
-print "$(fy[55])"
--3.124992098937880769
-print "$(fz[55])"
-12.294206609866343172
-info system
-info system
-print "$(fx[56])"
-7.0147064539292589558
-print "$(fy[56])"
-4.4000386842725749403
-print "$(fz[56])"
--0.80330476577391907167
-info system
-info system
-print "$(fx[57])"
--0.67228883220215351901
-print "$(fy[57])"
--16.207614007224460551
-print "$(fz[57])"
--6.85330963879387145
-info system
-info system
-print "$(fx[58])"
-17.173032727035170808
-print "$(fy[58])"
-22.417245682417135555
-print "$(fz[58])"
-10.985256861624622005
-info system
-info system
-print "$(fx[59])"
-3.5989776347569408799
-print "$(fy[59])"
--0.020233036139435001122
-print "$(fz[59])"
--5.21248215894168343
-info system
-info system
-print "$(fx[60])"
-5.0793777610497725661
-print "$(fy[60])"
--3.2996659211985077675
-print "$(fz[60])"
--1.9607813234627511356
-info system
-info system
-print "$(fx[61])"
-7.2221750934449087111
-print "$(fy[61])"
--0.74028271274124268775
-print "$(fz[61])"
-0.13524270794576320753
-info system
-info system
-print "$(fx[62])"
-3.8534497263303677528
-print "$(fy[62])"
-1.0877621423833270242
-print "$(fz[62])"
--3.0884497074434040798
-info system
-info system
-print "$(fx[63])"
--6.682447151704435484
-print "$(fy[63])"
--1.5205935497659577305
-print "$(fz[63])"
--5.7624387836762789306
-info system
-info system
-print "$(fx[64])"
-0.60342184409048571503
-print "$(fy[64])"
-4.7383166416473585514
-print "$(fz[64])"
-1.0371424743511070687
-info system
-info system
-print "$(fx[65])"
--3.218977448734416047
-print "$(fy[65])"
--8.1611114203571037962
-print "$(fz[65])"
-7.180631145529946302
-info system
-info system
-print "$(fx[66])"
--1.410947900495315821
-print "$(fy[66])"
-0.88049095861182202771
-print "$(fz[66])"
-3.4869991226101286763
-info system
-info system
-print "$(fx[67])"
-2.4176810681708031936
-print "$(fy[67])"
-2.1464146871124110127
-print "$(fz[67])"
--9.6834229736431129965
-info system
-info system
-print "$(fx[68])"
--2.1714156768334960113
-print "$(fy[68])"
--1.3074786157790145857
-print "$(fz[68])"
--0.68851647649057146072
-info system
-info system
-print "$(fx[69])"
-15.037349407856297034
-print "$(fy[69])"
--8.2817702542025699586
-print "$(fz[69])"
-10.004575852617097809
-info system
-info system
-print "$(fx[70])"
--10.667609781983093953
-print "$(fy[70])"
--59.101975550513209612
-print "$(fz[70])"
-40.953035473401079969
-info system
-info system
-print "$(fx[71])"
--21.218450397854297762
-print "$(fy[71])"
--13.387199138147723332
-print "$(fz[71])"
-7.531211590781979659
-info system
-info system
-print "$(fx[72])"
--31.668151758417838693
-print "$(fy[72])"
-3.4335196371281311301
-print "$(fz[72])"
-20.204463017629503696
-info system
-info system
-print "$(fx[73])"
--3.398040956940079127
-print "$(fy[73])"
--4.2196136900116174573
-print "$(fz[73])"
--6.5734586230845026833
-info system
-info system
-print "$(fx[74])"
-7.7201247243281931887
-print "$(fy[74])"
-4.4166714543188589914
-print "$(fz[74])"
--5.3526251105258966234
-info system
-info system
-print "$(fx[75])"
-19.981492448241112925
-print "$(fy[75])"
--13.757454243404515282
-print "$(fz[75])"
--0.19470197511925510514
-info system
-info system
-print "$(fx[76])"
--1.4444012325596109481
-print "$(fy[76])"
-6.3744579315832945454
-print "$(fz[76])"
-4.8383954571376754927
-info system
-info system
-print "$(fx[77])"
--0.70096944352495282882
-print "$(fy[77])"
--2.6830461576953488212
-print "$(fz[77])"
--7.6089054130545203947
-info system
-info system
-print "$(fx[78])"
--5.3991662001244655755
-print "$(fy[78])"
-8.672994555216913426
-print "$(fz[78])"
--9.2767587727456461977
-info system
-info system
-print "$(fx[79])"
-6.5713025298315894673
-print "$(fy[79])"
--1.8527146615581433498
-print "$(fz[79])"
--1.3763866848207060301
-info system
-info system
-print "$(fx[80])"
-5.9927936349161825547
-print "$(fy[80])"
-1.9508838416029405938
-print "$(fz[80])"
--2.5958221483184455991
-info system
-info system
-print "$(fx[81])"
-2.7422016742415640245
-print "$(fy[81])"
-4.3904016790033395523
-print "$(fz[81])"
-11.794305713907716537
-info system
-info system
-print "$(fx[82])"
--3.6163627312234587485
-print "$(fy[82])"
--1.7778864096099447067
-print "$(fz[82])"
--4.6571426336729917494
-info system
-info system
-print "$(fx[83])"
-14.753262338341359694
-print "$(fy[83])"
--7.9084239875498099082
-print "$(fz[83])"
-2.4071144391791379213
-info system
-info system
-print "$(fx[84])"
--2.0391617087826023891
-print "$(fy[84])"
--1.1142540702620109538
-print "$(fz[84])"
--4.6899962644810422319
-info system
-info system
-print "$(fx[85])"
--1.5206536962891559206
-print "$(fy[85])"
--0.0048306938107601227195
-print "$(fz[85])"
-0.61095093220461116346
-info system
-info system
-print "$(fx[86])"
-0.027364562621585930557
-print "$(fy[86])"
-7.698287302299400281
-print "$(fz[86])"
-1.1268551269289779349
-info system
-info system
-print "$(fx[87])"
--12.676254625362620487
-print "$(fy[87])"
-5.5303128127390293045
-print "$(fz[87])"
-0.94348342925318151586
-info system
-info system
-print "$(fx[88])"
-2.4292234840608553093
-print "$(fy[88])"
-1.3212298263954951327
-print "$(fz[88])"
--0.16069787141465607938
-info system
-info system
-print "$(fx[89])"
--5.3255659850023544521
-print "$(fy[89])"
--0.27668720229888349449
-print "$(fz[89])"
--6.4791350511735101847
-info system
-info system
-print "$(fx[90])"
-1.0790280649069963204
-print "$(fy[90])"
--0.19011626142628931802
-print "$(fz[90])"
--0.5215575626530661868
-info system
-info system
-print "$(fx[91])"
-0.88492643959774119899
-print "$(fy[91])"
--2.185618605041668161
-print "$(fz[91])"
-2.2957951893884098737
-info system
-info system
-print "$(fx[92])"
-5.5551398831332798878
-print "$(fy[92])"
-1.3793750356012353109
-print "$(fz[92])"
-7.4436736350425531938
-info system
-info system
-print "$(fx[93])"
--2.8302594728978385241
-print "$(fy[93])"
--2.6375568092124490605
-print "$(fz[93])"
--2.0441841882675304554
-info system
-info system
-print "$(fx[94])"
-2.2675688490200642811
-print "$(fy[94])"
--4.8999141453253471923
-print "$(fz[94])"
-0.76840460335759397381
-info system
-info system
-print "$(fx[95])"
--4.8064034619806870197
-print "$(fy[95])"
-0.013906761211668061673
-print "$(fz[95])"
-1.161719953781765291
-info system
-info system
-print "$(fx[96])"
-0.45516383374273228224
-print "$(fy[96])"
-3.2109778356665055199
-print "$(fz[96])"
-1.2627763005971506249
-info system
-info system
-print "$(fx[97])"
-2.6721984210282014871
-print "$(fy[97])"
--3.0573068812414625484
-print "$(fz[97])"
--1.2513667954489606782
-info system
-info system
-print "$(fx[98])"
--5.8623766283388807352
-print "$(fy[98])"
-8.1254503747057622576
-print "$(fz[98])"
--7.3207385334066179539
-info system
-info system
-print "$(fx[99])"
-0.6577321117924909144
-print "$(fy[99])"
--1.6842893506899050404
-print "$(fz[99])"
-0.058622082229008498633
-info system
-info system
-print "$(fx[100])"
-2.0483178805752517704
-print "$(fy[100])"
--0.24998117034532268965
-print "$(fz[100])"
-0.26768393886131414128
-info system
-info system
-print "$(fx[101])"
-0.97419624087362710618
-print "$(fy[101])"
--2.3565904082084223603
-print "$(fz[101])"
--0.80611544388669642558
-info system
-info system
-print "$(fx[102])"
-8.5405768890243258795
-print "$(fy[102])"
--2.223688940051331997
-print "$(fz[102])"
--5.433885344012354679
-info system
-info system
-print "$(fx[103])"
-7.44669350506785932
-print "$(fy[103])"
-6.2379617042169730468
-print "$(fz[103])"
-4.6189512561326342421
-info system
-info system
-print "$(fx[104])"
-4.259457527179129066
-print "$(fy[104])"
-8.0373189114748395667
-print "$(fz[104])"
-6.8918438816588363238
-info system
-info system
-print "$(fx[105])"
-1.1656383795415643512
-print "$(fy[105])"
--1.1436125425765275576
-print "$(fz[105])"
-2.8044817587852914897
-info system
-info system
-print "$(fx[106])"
--4.4882826685752661433
-print "$(fy[106])"
-4.875827503079532832
-print "$(fz[106])"
--19.056301498232063096
-info system
-info system
-print "$(fx[107])"
-3.6605395578054951145
-print "$(fy[107])"
--2.1263647383861874474
-print "$(fz[107])"
-2.0951749734010918225
-info system
-info system
-print "$(fx[108])"
--8.9846929304070464184
-print "$(fy[108])"
-7.1598972319571210221
-print "$(fz[108])"
-9.8781818851377298785
-info system
-info system
-print "$(fx[109])"
--4.5771831431225020737
-print "$(fy[109])"
--3.3376482675951200108
-print "$(fz[109])"
-0.77751834285333876196
-info system
-info system
-print "$(fx[110])"
--0.12308266662775180222
-print "$(fy[110])"
-0.22527448793161047869
-print "$(fz[110])"
-1.0193252180924570194
-info system
-info system
-print "$(fx[111])"
-11.580213961387805455
-print "$(fy[111])"
--11.725066171843929297
-print "$(fz[111])"
--1.9848074013130863058
-info system
-info system
-print "$(fx[112])"
--10.47474121432166605
-print "$(fy[112])"
-12.722349070448641939
-print "$(fz[112])"
-12.324204961100118538
-info system
-info system
-print "$(fx[113])"
--5.3786302892234347794
-print "$(fy[113])"
--4.7513682707398094962
-print "$(fz[113])"
--4.6249116529901286299
-info system
-info system
-print "$(fx[114])"
-12.310089094145448385
-print "$(fy[114])"
--4.4148272835529107638
-print "$(fz[114])"
--10.819552223062530061
-info system
-info system
-print "$(fx[115])"
--5.8097771622577596418
-print "$(fy[115])"
-1.0928287401664913414
-print "$(fz[115])"
-6.6005961557420445018
-info system
-info system
-print "$(fx[116])"
--14.070461806045605258
-print "$(fy[116])"
-1.2156647243787417345
-print "$(fz[116])"
--4.8907312383226120289
-info system
-info system
-print "$(fx[117])"
--1.4189851288421024833
-print "$(fy[117])"
-1.3742830100834968476
-print "$(fz[117])"
-1.0664771686470930767
-info system
-info system
-print "$(fx[118])"
--8.3275696400802772246
-print "$(fy[118])"
--9.5766598057717065018
-print "$(fz[118])"
-4.9825850844147163698
-info system
-info system
-print "$(fx[119])"
--1.7802345633891512033
-print "$(fy[119])"
-0.17861676034127332846
-print "$(fz[119])"
-5.3677649220248042639
-info system
-info system
-print "$(fx[120])"
-6.9777540171518834811
-print "$(fy[120])"
--2.6736341367856573115
-print "$(fz[120])"
-8.2309055386299352364
-info system
-info system
-print "$(fx[121])"
-1.0362035423560702618
-print "$(fy[121])"
-1.9395158542562414006
-print "$(fz[121])"
-0.98474257269881604326
-info system
-info system
-print "$(fx[122])"
--1.9601644866774443621
-print "$(fy[122])"
--0.3798198258485836476
-print "$(fz[122])"
--3.4809771546561636413
-info system
-info system
-print "$(fx[123])"
-2.0914042277255466828
-print "$(fy[123])"
-3.0196487958354434333
-print "$(fz[123])"
-3.7123358499523932963
-info system
-info system
-print "$(fx[124])"
-2.1530881190059258934
-print "$(fy[124])"
--2.4897082748371870409
-print "$(fz[124])"
-3.4306844312642841288
-info system
-info system
-print "$(fx[125])"
-0.62627961814647326033
-print "$(fy[125])"
-1.8614619968762391444
-print "$(fz[125])"
--0.066962774720667611605
-info system
-info system
-print "$(fx[126])"
-0.093604033600949404503
-print "$(fy[126])"
-0.52088630515100187157
-print "$(fz[126])"
--4.2768732789078756085
-info system
-info system
-print "$(fx[127])"
-4.9392315554162955493
-print "$(fy[127])"
--1.7370904537811773238
-print "$(fz[127])"
--3.3223629197653306022
-info system
-info system
-print "$(fx[128])"
--2.8742676092590060399
-print "$(fy[128])"
--0.62554782187440016727
-print "$(fz[128])"
--2.0140600923296556601
-info system
-info system
-print "$(fx[129])"
--0.67120331569061697508
-print "$(fy[129])"
-0.91341836860880465387
-print "$(fz[129])"
--2.0681429928723078504
-info system
-info system
-print "$(fx[130])"
--0.59493096836277814532
-print "$(fy[130])"
--0.37850385186278723282
-print "$(fz[130])"
--5.4166935409898799847
-info system
-info system
-print "$(fx[131])"
--12.988746184611027701
-print "$(fy[131])"
-7.920893774053325842
-print "$(fz[131])"
--4.5412126578205462835
-info system
-info system
-print "$(fx[132])"
--4.9828612805829450849
-print "$(fy[132])"
--1.9861759004654893079
-print "$(fz[132])"
-9.9899050292121227557
-info system
-info system
-print "$(fx[133])"
-7.5545883178167905214
-print "$(fy[133])"
-1.7850566041480944168
-print "$(fz[133])"
-2.3939897902069779967
-info system
-info system
-print "$(fx[134])"
-1.9420308889317554613
-print "$(fy[134])"
--19.576373408255768993
-print "$(fz[134])"
--9.1238990637151964336
-info system
-info system
-print "$(fx[135])"
-5.6290554333337325943
-print "$(fy[135])"
-1.6700246537362590793
-print "$(fz[135])"
--4.6944484088985172221
-info system
-info system
-print "$(fx[136])"
-5.4734603675308317605
-print "$(fy[136])"
-8.6041074958797469918
-print "$(fz[136])"
-8.7751460518680612921
-info system
-info system
-print "$(fx[137])"
--1.5341967581199309478
-print "$(fy[137])"
--0.82934296270001872653
-print "$(fz[137])"
-0.69298256961783688546
-info system
-info system
-print "$(fx[138])"
-3.663388869298120909
-print "$(fy[138])"
--0.89062702122439885155
-print "$(fz[138])"
-2.1667578063453749593
-info system
-info system
-print "$(fx[139])"
--6.0393199079464210399
-print "$(fy[139])"
-12.938108655503860689
-print "$(fz[139])"
--5.9527295183226129893
-info system
-info system
-print "$(fx[140])"
--2.8988052758907172368
-print "$(fy[140])"
-1.0746581214311459185
-print "$(fz[140])"
--0.53411349806550068031
-info system
-info system
-print "$(fx[141])"
--5.720251198945820903
-print "$(fy[141])"
--20.968226916444326235
-print "$(fz[141])"
-16.047877945132931643
-info system
-info system
-print "$(fx[142])"
-0.38003636120447337188
-print "$(fy[142])"
-1.8204918578960280762
-print "$(fz[142])"
--4.6611903714460609649
-info system
-info system
-print "$(fx[143])"
-4.3305336497246491589
-print "$(fy[143])"
--1.3695654082843888855
-print "$(fz[143])"
-0.65014766626493647461
-info system
-info system
-print "$(fx[144])"
-9.350720512070601842
-print "$(fy[144])"
-9.3433901130339265251
-print "$(fz[144])"
--11.34058702968267518
-info system
-info system
-print "$(fx[145])"
--10.546248978047371381
-print "$(fy[145])"
--8.4022610939865032265
-print "$(fz[145])"
--0.91085064548611360813
-info system
-info system
-print "$(fx[146])"
-4.0608172393525556743
-print "$(fy[146])"
-2.9302412472783778696
-print "$(fz[146])"
-0.11671788163591467757
-info system
-info system
-print "$(fx[147])"
-3.4645065968068671225
-print "$(fy[147])"
-0.85933407910864834101
-print "$(fz[147])"
--1.109737733522478953
-info system
-info system
-print "$(fx[148])"
-0.0069468801959536863322
-print "$(fy[148])"
--0.81826734327608874331
-print "$(fz[148])"
-0.81461157643665427219
-info system
-info system
-print "$(fx[149])"
-2.8958515532090673972
-print "$(fy[149])"
-2.1312549701459682083
-print "$(fz[149])"
--9.4887357401626726272
-info system
-info system
-print "$(fx[150])"
-0.70070449286628777585
-print "$(fy[150])"
-7.8336659846321898826
-print "$(fz[150])"
-2.4525019254361328791
-info system
-info system
-print "$(fx[151])"
--11.538143937531192051
-print "$(fy[151])"
--2.9330913582996891442
-print "$(fz[151])"
-3.9656051806438266105
-info system
-info system
-print "$(fx[152])"
-0.63503568585504721611
-print "$(fy[152])"
-1.8508141774597748341
-print "$(fz[152])"
--3.5622507560379150782
-info system
-info system
-print "$(fx[153])"
-3.1409485372631280597
-print "$(fy[153])"
--12.39228135999058189
-print "$(fz[153])"
--15.95743693586466172
-info system
-info system
-print "$(fx[154])"
-2.1823420224587897209
-print "$(fy[154])"
--0.26307720175650739503
-print "$(fz[154])"
--1.0265283066587229666
-info system
-info system
-print "$(fx[155])"
--2.4413274128755459991
-print "$(fy[155])"
-1.3980781395085668528
-print "$(fz[155])"
--3.3391660077596090339
-info system
-info system
-print "$(fx[156])"
-0.45449599424272851822
-print "$(fy[156])"
--0.81459712670469175411
-print "$(fz[156])"
-0.12907401335052592906
-info system
-info system
-print "$(fx[157])"
--4.7779015100895207979
-print "$(fy[157])"
--4.6956739984033966095
-print "$(fz[157])"
-4.119923952438804271
-info system
-info system
-print "$(fx[158])"
--0.25548403173909856045
-print "$(fy[158])"
--0.7815078566259395787
-print "$(fz[158])"
-3.7902904646567994185
-info system
-info system
-print "$(fx[159])"
-2.9314075483934729505
-print "$(fy[159])"
--1.2932290322337944843
-print "$(fz[159])"
--3.4083970949418702645
-info system
-info system
-print "$(fx[160])"
--0.48321327344949649429
-print "$(fy[160])"
-1.8396208018140067786
-print "$(fz[160])"
-3.5439860314006952358
-info system
-info system
-print "$(fx[161])"
-5.2990817122429580976
-print "$(fy[161])"
-3.457895531526395505
-print "$(fz[161])"
-4.4735354404548655083
-info system
-info system
-print "$(fx[162])"
--0.27660195164443407423
-print "$(fy[162])"
-0.41590550066720766154
-print "$(fz[162])"
--1.1809188837509425607
-info system
-info system
-print "$(fx[163])"
-1.569638732625441957
-print "$(fy[163])"
--0.39241616848077798263
-print "$(fz[163])"
--1.8353362537753110661
-info system
-info system
-print "$(fx[164])"
--1.288853032421586553
-print "$(fy[164])"
--2.2741595077565053273
-print "$(fz[164])"
--1.2052795162600271617
-info system
-info system
-print "$(fx[165])"
-32.037792966369536884
-print "$(fy[165])"
-10.564438725800636476
-print "$(fz[165])"
--4.0886044799344345435
-info system
-info system
-print "$(fx[166])"
-14.86133787298130926
-print "$(fy[166])"
--2.7587356438748318332
-print "$(fz[166])"
-0.54926854010304393405
-info system
-info system
-print "$(fx[167])"
--15.154161444895475341
-print "$(fy[167])"
-15.86491201445023691
-print "$(fz[167])"
-4.7679151130673593784
-info system
-info system
-print "$(fx[168])"
-5.0443104476424078797
-print "$(fy[168])"
--8.5671137397365360044
-print "$(fz[168])"
--2.5853143743888322703
-info system
-info system
-print "$(fx[169])"
-6.7133973033487075455
-print "$(fy[169])"
--16.264468166123556614
-print "$(fz[169])"
-23.018433749043225589
-info system
-info system
-print "$(fx[170])"
--0.46561460034778967554
-print "$(fy[170])"
--0.92718574808511244889
-print "$(fz[170])"
--4.0216734572917465229
-info system
-info system
-print "$(fx[171])"
--13.181345786775427342
-print "$(fy[171])"
-9.5362081738371031747
-print "$(fz[171])"
--10.010057219783661253
-info system
-info system
-print "$(fx[172])"
--1.7220781221168484088
-print "$(fy[172])"
--0.96444453780977967838
-print "$(fz[172])"
-0.40573871889066892571
-info system
-info system
-print "$(fx[173])"
-4.5866816572455233469
-print "$(fy[173])"
-2.0092987218148308237
-print "$(fz[173])"
--5.5705008389012879988
-info system
-info system
-print "$(fx[174])"
--5.638865451380283389
-print "$(fy[174])"
--5.5158286864787280379
-print "$(fz[174])"
-15.472955806085799679
-info system
-info system
-print "$(fx[175])"
-0.29226176959005889522
-print "$(fy[175])"
-5.718247562618044455
-print "$(fz[175])"
--20.413306389580931466
-info system
-info system
-print "$(fx[176])"
-3.5147711145808253619
-print "$(fy[176])"
-16.464872321815928302
-print "$(fz[176])"
-5.5701476508227010243
-info system
-info system
-print "$(fx[177])"
-4.344595460228403816
-print "$(fy[177])"
--7.2796137722559768335
-print "$(fz[177])"
-6.0638712994219661212
-info system
-info system
-print "$(fx[178])"
--1.1424651384016366595
-print "$(fy[178])"
--4.8669046653530312341
-print "$(fz[178])"
--4.9485052869061476599
-info system
-info system
-print "$(fx[179])"
--15.113046530437870274
-print "$(fy[179])"
--4.5903918096433757867
-print "$(fz[179])"
-1.0170301505462218117
-info system
-info system
-print "$(fx[180])"
--10.864531474886030438
-print "$(fy[180])"
-14.840572122618969075
-print "$(fz[180])"
--11.130007225368386159
-info system
-info system
-print "$(fx[181])"
-8.2935364673397984348
-print "$(fy[181])"
-3.7580264180664504359
-print "$(fz[181])"
--10.305281037663517552
-info system
-info system
-print "$(fx[182])"
-0.37730235590687888347
-print "$(fy[182])"
--5.253922053519903379
-print "$(fz[182])"
-0.83059552630262456496
-info system
-info system
-print "$(fx[183])"
-8.3731395771867713762
-print "$(fy[183])"
-15.760657871698231958
-print "$(fz[183])"
-6.5638558498008663378
-info system
-info system
-print "$(fx[184])"
--0.42520369826727605345
-print "$(fy[184])"
-4.0975483733310094081
-print "$(fz[184])"
--2.3220717163907957925
-info system
-info system
-print "$(fx[185])"
--10.93694800140226242
-print "$(fy[185])"
-7.7689166006678727072
-print "$(fz[185])"
-10.592841830451773077
-info system
-info system
-print "$(fx[186])"
-3.0673720914158066897
-print "$(fy[186])"
--1.6994372635837833307
-print "$(fz[186])"
-4.5047532804594458966
-info system
-info system
-print "$(fx[187])"
--4.8782561297665942845
-print "$(fy[187])"
-9.8241148689835728902
-print "$(fz[187])"
--16.501050973541236289
-info system
-info system
-print "$(fx[188])"
-3.3730365734191072313
-print "$(fy[188])"
--0.23301919642885593476
-print "$(fz[188])"
-2.5259299123782197327
-info system
-info system
-print "$(fx[189])"
--2.9494812498729530148
-print "$(fy[189])"
--2.8323941103785537088
-print "$(fz[189])"
--4.1837890964436468266
-info system
-info system
-print "$(fx[190])"
--0.95733904546790948853
-print "$(fy[190])"
--10.757293209968835868
-print "$(fz[190])"
-11.266911275689034611
-info system
-info system
-print "$(fx[191])"
-16.212378938945626317
-print "$(fy[191])"
--8.3148059140252339461
-print "$(fz[191])"
-15.594717507681197688
-info system
-info system
-print "$(fx[192])"
-0.93190727894756197891
-print "$(fy[192])"
--5.9472870564100102087
-print "$(fz[192])"
--0.73331758226238652476
-info system
-info system
-print "$(fx[193])"
--11.627991353104871308
-print "$(fy[193])"
--14.485853118470734202
-print "$(fz[193])"
-16.428414904572953503
-info system
-info system
-print "$(fx[194])"
-6.119495137637476212
-print "$(fy[194])"
--7.028267998025002683
-print "$(fz[194])"
-1.3886101913225390447
-info system
-info system
-print "$(fx[195])"
--3.3321297169784416248
-print "$(fy[195])"
-5.4137965439558657366
-print "$(fz[195])"
--6.4548196066713234842
-info system
-info system
-print "$(fx[196])"
--2.4797800597464751959
-print "$(fy[196])"
-0.062610422706342483412
-print "$(fz[196])"
--1.0632223638573379265
-info system
-info system
-print "$(fx[197])"
-1.6336706679046937296
-print "$(fy[197])"
--7.339920902638154665
-print "$(fz[197])"
-4.0955347336619194465
-info system
-info system
-print "$(fx[198])"
-1.7510875464208688346
-print "$(fy[198])"
--2.6114250488004189243
-print "$(fz[198])"
--2.7454127896708953038
-info system
-info system
-print "$(fx[199])"
-6.0728972279475401663
-print "$(fy[199])"
--6.7612602303328213083
-print "$(fz[199])"
--12.32482099673132403
-info system
-info system
-print "$(fx[200])"
-1.5389359759430489838
-print "$(fy[200])"
--1.8897450802532393954
-print "$(fz[200])"
--2.356754535281986751
-info system
-info system
-print "$(fx[201])"
-0.69506032863239641806
-print "$(fy[201])"
--1.2166902147323288563
-print "$(fz[201])"
-0.067457844297708027814
-info system
-info system
-print "$(fx[202])"
-1.5927906128052720103
-print "$(fy[202])"
-2.2839261561920984889
-print "$(fz[202])"
--0.47336661509199179365
-info system
-info system
-print "$(fx[203])"
--10.932491408059137328
-print "$(fy[203])"
-8.6177150395434640728
-print "$(fz[203])"
--18.630805858835572053
-info system
-info system
-print "$(fx[204])"
-6.7446449625079036849
-print "$(fy[204])"
-11.140271746520912899
-print "$(fz[204])"
-11.440641394002247111
-info system
-info system
-print "$(fx[205])"
--5.9530620341348239322
-print "$(fy[205])"
--19.39999211272125379
-print "$(fz[205])"
--8.0023743862124216975
-info system
-info system
-print "$(fx[206])"
-3.0209681047589280745
-print "$(fy[206])"
-0.25235292394036956676
-print "$(fz[206])"
--1.6320647962797678598
-info system
-info system
-print "$(fx[207])"
--9.8226175895400000826
-print "$(fy[207])"
--1.6227003834208781896
-print "$(fz[207])"
--8.9698902674976146443
-info system
-info system
-print "$(fx[208])"
-0.4385847039827078242
-print "$(fy[208])"
--1.7455677890981475819
-print "$(fz[208])"
-0.70940466221734466146
-info system
-info system
-print "$(fx[209])"
--8.6293975996369276515
-print "$(fy[209])"
-0.2765756981258448155
-print "$(fz[209])"
-2.7208778276086169612
-info system
-info system
-print "$(fx[210])"
--0.85794661089446755398
-print "$(fy[210])"
--0.055730831403218231146
-print "$(fz[210])"
-1.5722990690447997686
-info system
-info system
-print "$(fx[211])"
--0.72131915629609189011
-print "$(fy[211])"
-0.17017329521330021302
-print "$(fz[211])"
-1.3936099574005886836
-info system
-info system
-print "$(fx[212])"
--2.0383938123723539526
-print "$(fy[212])"
-0.74233966638379222935
-print "$(fz[212])"
-4.1454993326120019859
-info system
-info system
-print "$(fx[213])"
--5.0413668588274713755
-print "$(fy[213])"
-15.717352418141384618
-print "$(fz[213])"
-1.1559920492024546856
-info system
-info system
-print "$(fx[214])"
--3.5668660863117911397
-print "$(fy[214])"
--4.3250848736282954121
-print "$(fz[214])"
--3.7241246225305788542
-info system
-info system
-print "$(fx[215])"
-13.137718647195967492
-print "$(fy[215])"
-1.7613536007069674483
-print "$(fz[215])"
-6.299289717344782602
-info system
-info system
-print "$(fx[216])"
-1.02232273440595689
-print "$(fy[216])"
--2.4217715477271504199
-print "$(fz[216])"
-2.2912803105578518625
-info system
-info system
-print "$(fx[217])"
--7.1777373029050641762
-print "$(fy[217])"
-2.2743118771714097015
-print "$(fz[217])"
--3.9907264853084281064
-info system
-info system
-print "$(fx[218])"
-1.4155247822874148511
-print "$(fy[218])"
--1.180441046932923177
-print "$(fz[218])"
--0.93945254379359022234
-info system
-info system
-print "$(fx[219])"
-9.512688730344972754
-print "$(fy[219])"
-14.978133197856887904
-print "$(fz[219])"
-7.3109276173171142688
-info system
-info system
-print "$(fx[220])"
-1.1029177953456013039
-print "$(fy[220])"
-1.7513242125471539801
-print "$(fz[220])"
-2.4737995970053385797
-info system
-info system
-print "$(fx[221])"
-0.17941730534401809094
-print "$(fy[221])"
--0.79992057656556214695
-print "$(fz[221])"
--0.39580471857901577959
-info system
-info system
-print "$(fx[222])"
-0.93273936310328497967
-print "$(fy[222])"
--3.7440072813298543863
-print "$(fz[222])"
-0.92976783098081261514
-info system
-info system
-print "$(fx[223])"
--2.4368438444666264964
-print "$(fy[223])"
--2.3498323778198542122
-print "$(fz[223])"
--1.2311776946941164201
-info system
-info system
-print "$(fx[224])"
-2.851016130289135031
-print "$(fy[224])"
--3.3986611618960389514
-print "$(fz[224])"
-0.88520258150405384256
-info system
-info system
-print "$(fx[225])"
--7.9102285564718508581
-print "$(fy[225])"
--11.495689514809862786
-print "$(fz[225])"
-7.5485069081417499604
-info system
-info system
-print "$(fx[226])"
-0.90379765393663458184
-print "$(fy[226])"
-2.3328194068613656853
-print "$(fz[226])"
--0.34915690001894628125
-info system
-info system
-print "$(fx[227])"
-6.1058027979471418689
-print "$(fy[227])"
-7.1106533747831424108
-print "$(fz[227])"
--0.48459883573878470564
-info system
-info system
-print "$(fx[228])"
-5.2945684640329497839
-print "$(fy[228])"
--1.3275899173722800484
-print "$(fz[228])"
--15.672796335265671175
-info system
-info system
-print "$(fx[229])"
-0.85649219268877252453
-print "$(fy[229])"
--6.1657363105955669269
-print "$(fz[229])"
--0.19233488754601046899
-info system
-info system
-print "$(fx[230])"
--6.7755498702722398718
-print "$(fy[230])"
-1.7238539392160801
-print "$(fz[230])"
-19.159474696723655995
-info system
-info system
-print "$(fx[231])"
--0.035409230059664120738
-print "$(fy[231])"
-0.80721594404105867504
-print "$(fz[231])"
--4.4035431204799602156
-info system
-info system
-print "$(fx[232])"
-7.7671072396834048845
-print "$(fy[232])"
--9.4716101496377778091
-print "$(fz[232])"
--9.4148145710534105746
-info system
-info system
-print "$(fx[233])"
--3.6227333996986965658
-print "$(fy[233])"
-3.5484078175478765971
-print "$(fz[233])"
-0.65606017697853913351
-info system
-info system
-print "$(fx[234])"
--1.1491082622984840622
-print "$(fy[234])"
-5.5237807687737960904
-print "$(fz[234])"
-4.7774779278263919124
-info system
-info system
-print "$(fx[235])"
-0.24389042845723823971
-print "$(fy[235])"
-4.0741332031882206977
-print "$(fz[235])"
-1.8167619794721205917
-info system
-info system
-print "$(fx[236])"
-1.0186832252904620688
-print "$(fy[236])"
--0.30948028096025065325
-print "$(fz[236])"
--1.2365367853802877729
-info system
-info system
-print "$(fx[237])"
-6.2133792698777963182
-print "$(fy[237])"
--2.6241348244959188385
-print "$(fz[237])"
--0.34863436919339219067
-info system
-info system
-print "$(fx[238])"
-5.0631185311527193704
-print "$(fy[238])"
-0.20574101495865609879
-print "$(fz[238])"
-1.5921440364929047018
-info system
-info system
-print "$(fx[239])"
--2.7427644634677337265
-print "$(fy[239])"
-7.5684801326285127132
-print "$(fz[239])"
--5.7543889830458851975
-info system
-info system
-print "$(fx[240])"
--0.54607261204123391796
-print "$(fy[240])"
-16.463023620080445397
-print "$(fz[240])"
-0.72909698839070347098
-info system
-info system
-print "$(fx[241])"
--0.99625603280302121867
-print "$(fy[241])"
--8.346332438262674458
-print "$(fz[241])"
-1.7274735058014851763
-info system
-info system
-print "$(fx[242])"
--5.2913740836642260135
-print "$(fy[242])"
--12.817144437631023735
-print "$(fz[242])"
--1.6797589380107509349
-info system
-info system
-print "$(fx[243])"
-2.4236645136992338578
-print "$(fy[243])"
--0.37571741873406061529
-print "$(fz[243])"
--0.37332156002705674247
-info system
-info system
-print "$(fx[244])"
-28.543990813015437169
-print "$(fy[244])"
-32.49949354090917808
-print "$(fz[244])"
-7.1896060759521711603
-info system
-info system
-print "$(fx[245])"
--7.8590143359549324842
-print "$(fy[245])"
--6.7519858526702076773
-print "$(fz[245])"
-6.7925518084906055805
-info system
-info system
-print "$(fx[246])"
--10.864103483791991422
-print "$(fy[246])"
--2.1995796769308988416
-print "$(fz[246])"
--3.668879489960260365
-info system
-info system
-print "$(fx[247])"
-0.86011066524264401245
-print "$(fy[247])"
--2.8158198203759381428
-print "$(fz[247])"
--2.5113538572378972802
-info system
-info system
-print "$(fx[248])"
-2.1379723703278648017
-print "$(fy[248])"
-0.050594187459685163732
-print "$(fz[248])"
--0.46389909602507267694
-info system
-info system
-print "$(fx[249])"
--5.8910371013190570011
-print "$(fy[249])"
--16.59967720961562776
-print "$(fz[249])"
-1.6527320814996315779
-info system
-info system
-print "$(fx[250])"
-0.015076298679822158766
-print "$(fy[250])"
-6.213524438172279396
-print "$(fz[250])"
-3.5337312988617917142
-info system
-info system
-print "$(fx[251])"
--7.1041955984988502948
-print "$(fy[251])"
-13.198201617865915836
-print "$(fz[251])"
--6.2678390860061625744
-info system
-info system
-print "$(fx[252])"
-1.4255213167992073497
-print "$(fy[252])"
--0.60912040961959768026
-print "$(fz[252])"
-2.2495053973714429496
-info system
-info system
-print "$(fx[253])"
--0.6586502534993936564
-print "$(fy[253])"
--3.1633237467379515806
-print "$(fz[253])"
-3.8342486863877400793
-info system
-info system
-print "$(fx[254])"
-6.5611111622226268025
-print "$(fy[254])"
--0.44521096363098605631
-print "$(fz[254])"
-2.2386289872359501629
-info system
-info system
-print "$(fx[255])"
--14.046113001613594662
-print "$(fy[255])"
-10.282441989721332831
-print "$(fz[255])"
--3.4702204006274754988
-info system
-info system
-print "$(fx[256])"
-4.4432575703221930397
-print "$(fy[256])"
--1.3816038337552072335
-print "$(fz[256])"
-1.1579290700354307742
-info system
-info system
-print "$(fx[257])"
-0.7169311558116107097
-print "$(fy[257])"
--1.7858097246503517042
-print "$(fz[257])"
--1.2913890306481090597
-info system
-info system
-print "$(fx[258])"
-2.3036179834676291378
-print "$(fy[258])"
-2.5935911467345218462
-print "$(fz[258])"
-1.5204992029363257888
-info system
-info system
-print "$(fx[259])"
-4.9910354697983603245
-print "$(fy[259])"
--31.843796210268887847
-print "$(fz[259])"
--19.880030820094770405
-info system
-info system
-print "$(fx[260])"
--6.8841005456343467017
-print "$(fy[260])"
-5.2634237158655681199
-print "$(fz[260])"
-8.7468884764831464906
-info system
-info system
-print "$(fx[261])"
-4.0226531372919680507
-print "$(fy[261])"
--3.5937044540976579299
-print "$(fz[261])"
-2.5290824771285755901
-info system
-info system
-print "$(fx[262])"
--17.049331643882993603
-print "$(fy[262])"
-12.818085305200627388
-print "$(fz[262])"
--2.1390797720882561705
-info system
-info system
-print "$(fx[263])"
-5.5100302272787082813
-print "$(fy[263])"
--2.5225436027393537408
-print "$(fz[263])"
-1.2120091927652265618
-info system
-info system
-print "$(fx[264])"
-1.6456560062712839443
-print "$(fy[264])"
--5.2055572781107777303
-print "$(fz[264])"
--1.4487793891418609959
-info system
-info system
-print "$(fx[265])"
-7.735061336780880481
-print "$(fy[265])"
-3.7469432270566134235
-print "$(fz[265])"
--4.4283238551876102918
-info system
-info system
-print "$(fx[266])"
--3.7870062043941885577
-print "$(fy[266])"
-1.2198990190399585654
-print "$(fz[266])"
--1.3631108840713332953
-info system
-info system
-print "$(fx[267])"
-1.3299162528785328785
-print "$(fy[267])"
--1.9074061556087655855
-print "$(fz[267])"
-9.1338394128587996335
-info system
-info system
-print "$(fx[268])"
--2.7085208680007477611
-print "$(fy[268])"
--11.604153121209568766
-print "$(fz[268])"
--1.13347848480257829
-info system
-info system
-print "$(fx[269])"
--1.0949149007403391476
-print "$(fy[269])"
-7.1094339354676678866
-print "$(fz[269])"
--2.5712154419167263519
-info system
-info system
-print "$(fx[270])"
--0.012655525656659914746
-print "$(fy[270])"
--4.2794733416078223343
-print "$(fz[270])"
-4.559424955712248817
-info system
-info system
-print "$(fx[271])"
-0.47369396382528822231
-print "$(fy[271])"
-3.7468789846381618247
-print "$(fz[271])"
-1.4898295010569302388
-info system
-info system
-print "$(fx[272])"
--1.1370086300338015928
-print "$(fy[272])"
--2.0489417969022003518
-print "$(fz[272])"
-0.94348437076582758465
-info system
-info system
-print "$(fx[273])"
-1.5086537256668328677
-print "$(fy[273])"
-19.377309105057669569
-print "$(fz[273])"
--0.22778091791299481805
-info system
-info system
-print "$(fx[274])"
--0.36333495627775946879
-print "$(fy[274])"
--12.719099941738491566
-print "$(fz[274])"
-3.975075207467900551
-info system
-info system
-print "$(fx[275])"
--4.0580620430679186228
-print "$(fy[275])"
--0.70217487857141902552
-print "$(fz[275])"
--12.346360540612792533
-info system
-info system
-print "$(fx[276])"
-0.69019004837824382559
-print "$(fy[276])"
-0.93465839859371757647
-print "$(fz[276])"
-0.15147051017356982783
-info system
-info system
-print "$(fx[277])"
-7.6079246377863176676
-print "$(fy[277])"
-26.812189250191664769
-print "$(fz[277])"
-4.8464256215754160095
-info system
-info system
-print "$(fx[278])"
-0.39245295659810830458
-print "$(fy[278])"
--5.4893159374432514142
-print "$(fz[278])"
--8.7587396004366429025
-info system
-info system
-print "$(fx[279])"
--4.3388380648540092466
-print "$(fy[279])"
--7.2665977760375408678
-print "$(fz[279])"
-11.989650855722455702
-info system
-info system
-print "$(fx[280])"
--2.3097216001277556252
-print "$(fy[280])"
-2.945211432997541845
-print "$(fz[280])"
-1.7485751081148093178
-info system
-info system
-print "$(fx[281])"
--2.6505546731795752713
-print "$(fy[281])"
--3.0792822122559986298
-print "$(fz[281])"
-2.7575581480156241554
-info system
-info system
-print "$(fx[282])"
--11.413561417792566388
-print "$(fy[282])"
--2.5518602895272977094
-print "$(fz[282])"
--23.163125524542937939
-info system
-info system
-print "$(fx[283])"
-1.0367634524942752616
-print "$(fy[283])"
-2.7620372079250268271
-print "$(fz[283])"
--2.9698646264261721051
-info system
-info system
-print "$(fx[284])"
-4.6299564127358667776
-print "$(fy[284])"
-4.8555099901781488825
-print "$(fz[284])"
--2.5355261199322955967
-info system
-info system
-print "$(fx[285])"
-28.595342338425801643
-print "$(fy[285])"
--27.818789355142786945
-print "$(fz[285])"
-16.603692302533040959
-info system
-info system
-print "$(fx[286])"
-7.4160240369711472042
-print "$(fy[286])"
-0.74608412000650359275
-print "$(fz[286])"
-3.3102680847072734061
-info system
-info system
-print "$(fx[287])"
-6.6920671531802824461
-print "$(fy[287])"
-4.3629082491605251093
-print "$(fz[287])"
--1.6350309783692549281
-info system
-info system
-print "$(fx[288])"
--37.790467079305848586
-print "$(fy[288])"
-3.4037372521213709042
-print "$(fz[288])"
-2.3938312576095617246
-info system
-info system
-print "$(fx[289])"
-8.0840085170510711521
-print "$(fy[289])"
-1.7727993228071461385
-print "$(fz[289])"
--2.2490089563976072284
-info system
-info system
-print "$(fx[290])"
-5.4875458439057585025
-print "$(fy[290])"
--2.208868578563368601
-print "$(fz[290])"
--4.2667346498625366991
-info system
-info system
-print "$(fx[291])"
-2.778751762322698049
-print "$(fy[291])"
-10.347157147605827276
-print "$(fz[291])"
-5.9546688374110328112
-info system
-info system
-print "$(fx[292])"
--8.1945024019410741545
-print "$(fy[292])"
--0.259972339079637349
-print "$(fz[292])"
-4.7183897842875310857
-info system
-info system
-print "$(fx[293])"
-8.3493619695440521866
-print "$(fy[293])"
-0.82467443594408496033
-print "$(fz[293])"
--1.2473839621801365851
-info system
-info system
-print "$(fx[294])"
-5.6095709180318893416
-print "$(fy[294])"
-0.027734773661824529967
-print "$(fz[294])"
--1.5846850637889244862
-info system
-info system
-print "$(fx[295])"
--10.124423180707376346
-print "$(fy[295])"
--1.7594334578420649517
-print "$(fz[295])"
--6.2935974832148282587
-info system
-info system
-print "$(fx[296])"
-1.9339797252881685274
-print "$(fy[296])"
--0.51562899735891354336
-print "$(fz[296])"
-11.387285218625009975
-info system
-info system
-print "$(fx[297])"
--5.3304081173519497483
-print "$(fy[297])"
-8.2971285495388205078
-print "$(fz[297])"
--3.1260448088173218295
-info system
-info system
-print "$(fx[298])"
--3.4907941580963548489
-print "$(fy[298])"
--14.390543567066281128
-print "$(fz[298])"
-13.571847164427595089
-info system
-info system
-print "$(fx[299])"
-1.7091137760135914903
-print "$(fy[299])"
--9.1145564524579096854
-print "$(fz[299])"
--8.5311844053889558381
-info system
-info system
-print "$(fx[300])"
-2.7044403090935276168
-print "$(fy[300])"
--0.29154523272349108787
-print "$(fz[300])"
-1.6765752768700592501
-info system
-info system
-print "$(fx[301])"
--1.594253140206655095
-print "$(fy[301])"
--4.1830643191331473574
-print "$(fz[301])"
--6.3592851829811793962
-info system
-info system
-print "$(fx[302])"
--2.8890417522477331858
-print "$(fy[302])"
--3.4999949427275653946
-print "$(fz[302])"
--0.45034569689140091509
-info system
-info system
-print "$(fx[303])"
--2.852916562116385446
-print "$(fy[303])"
--6.5148043108737230256
-print "$(fz[303])"
-2.8189650682576767871
-info system
-info system
-print "$(fx[304])"
-8.6763836466177295392
-print "$(fy[304])"
-23.964197065796749797
-print "$(fz[304])"
--13.286293089257261713
-info system
-info system
-print "$(fx[305])"
--7.5758129494768926548
-print "$(fy[305])"
--6.3792514286320125549
-print "$(fz[305])"
-3.9765166289157667379
-info system
-info system
-print "$(fx[306])"
-2.0569842171660024377
-print "$(fy[306])"
--5.1414639366722809655
-print "$(fz[306])"
-2.4601951637255319305
-info system
-info system
-print "$(fx[307])"
--3.3659003318099278701
-print "$(fy[307])"
-8.9147465224887962876
-print "$(fz[307])"
-0.74083849048444239127
-info system
-info system
-print "$(fx[308])"
-7.796871447046825665
-print "$(fy[308])"
-3.4795030919280995896
-print "$(fz[308])"
-7.9860269405818566923
-info system
-info system
-print "$(fx[309])"
-2.3021381386067916175
-print "$(fy[309])"
-0.093090533068227288016
-print "$(fz[309])"
-4.7248145893065176537
-info system
-info system
-print "$(fx[310])"
--3.5537702674529785263
-print "$(fy[310])"
-12.701017133707125595
-print "$(fz[310])"
--7.5075670836488423987
-info system
-info system
-print "$(fx[311])"
--5.3412426205280310043
-print "$(fy[311])"
-0.24418327707737624843
-print "$(fz[311])"
--0.10049955500214195758
-info system
-info system
-print "$(fx[312])"
-2.7702480203734269892
-print "$(fy[312])"
--6.1609799326303251732
-print "$(fz[312])"
-3.328413323566038251
-info system
-info system
-print "$(fx[313])"
--1.4462383035607304649
-print "$(fy[313])"
-0.75476111301528914233
-print "$(fz[313])"
-0.96629786061861233648
-info system
-info system
-print "$(fx[314])"
-1.9424002372693607299
-print "$(fy[314])"
--0.064232073165230843537
-print "$(fz[314])"
--2.6607336471235334407
-info system
-info system
-print "$(fx[315])"
--0.82032965375728195134
-print "$(fy[315])"
--1.1638059835072624981
-print "$(fz[315])"
-2.7422963309495167472
-info system
-info system
-print "$(fx[316])"
--7.7363290288512684967
-print "$(fy[316])"
--7.2749990186867510289
-print "$(fz[316])"
-0.56389067210304411049
-info system
-info system
-print "$(fx[317])"
-2.8448239549762797118
-print "$(fy[317])"
--3.6454723948008420642
-print "$(fz[317])"
--1.2513491827033065285
-info system
-info system
-print "$(fx[318])"
-3.8989382875614548851
-print "$(fy[318])"
-0.91527767623382572104
-print "$(fz[318])"
-3.7388928757264294767
-info system
-info system
-print "$(fx[319])"
--0.30098439772112733914
-print "$(fy[319])"
--0.81152627110342301364
-print "$(fz[319])"
--0.61260921148843872075
-info system
-info system
-print "$(fx[320])"
--22.524004362821514746
-print "$(fy[320])"
-11.925890820470749887
-print "$(fz[320])"
-6.8722479878089259842
-info system
-info system
-print "$(fx[321])"
-4.268613207875150195
-print "$(fy[321])"
--6.2717511925590301303
-print "$(fz[321])"
--7.4424273051876017604
-info system
-info system
-print "$(fx[322])"
-2.35528309543369474
-print "$(fy[322])"
-5.2760090332909381772
-print "$(fz[322])"
--2.44246807508819197
-info system
-info system
-print "$(fx[323])"
--0.059092599620688801565
-print "$(fy[323])"
--9.275436567924058906
-print "$(fz[323])"
--0.4324241831746540865
-info system
-info system
-print "$(fx[324])"
--9.1734605701181308746
-print "$(fy[324])"
--34.566174603216744288
-print "$(fz[324])"
--10.311529366040549149
-info system
-info system
-print "$(fx[325])"
-0.59437149297455316166
-print "$(fy[325])"
-0.084024493815787665296
-print "$(fz[325])"
-2.7573550959830446239
-info system
-info system
-print "$(fx[326])"
-5.8268895822152844133
-print "$(fy[326])"
-9.8585370913667880188
-print "$(fz[326])"
--2.0193447525998231562
-info system
-info system
-print "$(fx[327])"
-0.97335208056626842943
-print "$(fy[327])"
--2.7412858347309780882
-print "$(fz[327])"
--3.7799152895547125652
-info system
-info system
-print "$(fx[328])"
-5.1813372861162374505
-print "$(fy[328])"
--4.6275441318879080299
-print "$(fz[328])"
--1.6372341491118076462
-info system
-info system
-print "$(fx[329])"
-7.8509560337409531883
-print "$(fy[329])"
--5.2899587880730951639
-print "$(fz[329])"
--10.223747288456452864
-info system
-info system
-print "$(fx[330])"
--10.301146151135668561
-print "$(fy[330])"
-8.6819995257750619544
-print "$(fz[330])"
-20.17784192073193239
-info system
-info system
-print "$(fx[331])"
--1.2933473485201507636
-print "$(fy[331])"
--4.6842724572400307181
-print "$(fz[331])"
--3.1893106116385401272
-info system
-info system
-print "$(fx[332])"
-4.1955069458869216348
-print "$(fy[332])"
-16.720202390354522493
-print "$(fz[332])"
-4.7310544212022973554
-info system
-info system
-print "$(fx[333])"
--3.7122145467855318657
-print "$(fy[333])"
-5.285300307980003609
-print "$(fz[333])"
-2.674448815797548562
-info system
-info system
-print "$(fx[334])"
-0.95377909762078916245
-print "$(fy[334])"
--19.480084371346393368
-print "$(fz[334])"
--0.62466781019150008358
-info system
-info system
-print "$(fx[335])"
--10.83062009573398754
-print "$(fy[335])"
-5.1711121462923932413
-print "$(fz[335])"
--0.28143219315988926565
-info system
-info system
-print "$(fx[336])"
-7.5589166736255979373
-print "$(fy[336])"
--0.33083186695192040583
-print "$(fz[336])"
-1.8309465830976627831
-info system
-info system
-print "$(fx[337])"
--0.038176089712685087885
-print "$(fy[337])"
-2.3406035610529083435
-print "$(fz[337])"
-0.26023765827628131397
-info system
-info system
-print "$(fx[338])"
-2.1470170391266578669
-print "$(fy[338])"
-3.9576559843712542097
-print "$(fz[338])"
-6.2443272887144631866
-info system
-info system
-print "$(fx[339])"
--4.2293821869282135495
-print "$(fy[339])"
-3.0660611351959223825
-print "$(fz[339])"
-6.2647197973063839527
-info system
-info system
-print "$(fx[340])"
-8.9560850487895802274
-print "$(fy[340])"
--5.6036202615299064433
-print "$(fz[340])"
-0.74840919143044115636
-info system
-info system
-print "$(fx[341])"
--0.60360650456130737762
-print "$(fy[341])"
--4.6521275971064062205
-print "$(fz[341])"
--7.5111634199129833078
-info system
-info system
-print "$(fx[342])"
-0.13038381432566520379
-print "$(fy[342])"
--4.0946164362033448114
-print "$(fz[342])"
-0.51076468520513573779
-info system
-info system
-print "$(fx[343])"
--0.01947064788280926384
-print "$(fy[343])"
--0.94062740844599634915
-print "$(fz[343])"
-4.9972313473341083423
-info system
-info system
-print "$(fx[344])"
-10.249343573905401072
-print "$(fy[344])"
-1.0034507174967792764
-print "$(fz[344])"
--21.25875423871481118
-info system
-info system
-print "$(fx[345])"
--2.7380716005050254047
-print "$(fy[345])"
-9.0466125079172972079
-print "$(fz[345])"
--0.39055079775477424819
-info system
-info system
-print "$(fx[346])"
--15.023914713896942885
-print "$(fy[346])"
-0.19030032288927245521
-print "$(fz[346])"
--5.3622028203716594064
-info system
-info system
-print "$(fx[347])"
-10.033710620910639477
-print "$(fy[347])"
-2.7629084497792701924
-print "$(fz[347])"
-6.2624220763194999861
-info system
-info system
-print "$(fx[348])"
--15.500189697407019906
-print "$(fy[348])"
--0.047448326029812193383
-print "$(fz[348])"
-20.1175117823660905
-info system
-info system
-print "$(fx[349])"
-14.126949282447494483
-print "$(fy[349])"
--0.82424224340859753024
-print "$(fz[349])"
-3.6050424243807945857
-info system
-info system
-print "$(fx[350])"
--16.933152491336798562
-print "$(fy[350])"
-18.323021449407377759
-print "$(fz[350])"
--3.5924548330265113627
-info system
-info system
-print "$(fx[351])"
-2.8295021269238076478
-print "$(fy[351])"
--1.6751155012612199968
-print "$(fz[351])"
-0.4045774898689794008
-info system
-info system
-print "$(fx[352])"
-5.5303810546775009627
-print "$(fy[352])"
-9.4169001269253502784
-print "$(fz[352])"
--21.067331964813320155
-info system
-info system
-print "$(fx[353])"
-7.6464839307627814335
-print "$(fy[353])"
--4.7248217059227943793
-print "$(fz[353])"
-3.7501494674755435632
-info system
-info system
-print "$(fx[354])"
--0.10458303124275639129
-print "$(fy[354])"
-3.3943515778904052027
-print "$(fz[354])"
--0.13062735900115737819
-info system
-info system
-print "$(fx[355])"
--9.0885217641361428775
-print "$(fy[355])"
-4.9395422478495225604
-print "$(fz[355])"
--19.5807519912312884
-info system
-info system
-print "$(fx[356])"
-19.892818029066358321
-print "$(fy[356])"
--6.4868088875051492792
-print "$(fz[356])"
-1.4695808688546685428
-info system
-info system
-print "$(fx[357])"
--0.054653543641323576452
-print "$(fy[357])"
--6.6522545872147000878
-print "$(fz[357])"
-9.3537672370932121169
-info system
-info system
-print "$(fx[358])"
-7.094971735355622755
-print "$(fy[358])"
--16.554744806298440807
-print "$(fz[358])"
-10.76617121186877668
-info system
-info system
-print "$(fx[359])"
-0.55893121142385071565
-print "$(fy[359])"
-9.0138914930332845188
-print "$(fz[359])"
-2.9627631167421073499
-info system
-info system
-print "$(fx[360])"
--1.7611406944992145096
-print "$(fy[360])"
--1.8535718280820685511
-print "$(fz[360])"
-0.51395679779568670398
-info system
-info system
-print "$(fx[361])"
--4.4710947797398974402
-print "$(fy[361])"
--3.4150700879127722231
-print "$(fz[361])"
--9.4803414812558806091
-info system
-info system
-print "$(fx[362])"
-1.802789560102815436
-print "$(fy[362])"
-0.14626825806214011072
-print "$(fz[362])"
-0.89775823523768238932
-info system
-info system
-print "$(fx[363])"
--1.1671755503999563519
-print "$(fy[363])"
-5.4343700061744995011
-print "$(fz[363])"
-2.3201420148022382506
-info system
-info system
-print "$(fx[364])"
--0.015844248455799431197
-print "$(fy[364])"
--0.32748979707711284304
-print "$(fz[364])"
--1.0321216134613835358
-info system
-info system
-print "$(fx[365])"
--0.43690934984265444863
-print "$(fy[365])"
-0.81176263895426858941
-print "$(fz[365])"
--0.19317694688084169341
-info system
-info system
-print "$(fx[366])"
--1.093090304988521666
-print "$(fy[366])"
-1.6297107850736207713
-print "$(fz[366])"
-0.40459250149759262705
-info system
-info system
-print "$(fx[367])"
--4.5316704212199319102
-print "$(fy[367])"
-2.6497229264873838339
-print "$(fz[367])"
-3.3447250486842730055
-info system
-info system
-print "$(fx[368])"
-7.6495420332505590366
-print "$(fy[368])"
--5.6813272910628302981
-print "$(fz[368])"
--1.9266971907501475592
-info system
-info system
-print "$(fx[369])"
-0.32094682282372688498
-print "$(fy[369])"
--6.660624946716086292
-print "$(fz[369])"
-1.5897245547016063405
-info system
-info system
-print "$(fx[370])"
--1.2094045716154742109
-print "$(fy[370])"
--0.77584592410048502931
-print "$(fz[370])"
-0.35323239425612812381
-info system
-info system
-print "$(fx[371])"
-4.6033210960593518024
-print "$(fy[371])"
-0.97449333662039105963
-print "$(fz[371])"
-7.1066063057632504751
-info system
-info system
-print "$(fx[372])"
--0.6512412478325515508
-print "$(fy[372])"
-1.9263638982989297332
-print "$(fz[372])"
--2.3344768899671239915
-info system
-info system
-print "$(fx[373])"
-0.22486669448329638099
-print "$(fy[373])"
--7.7469569165241960462
-print "$(fz[373])"
--3.8159104625495752217
-info system
-info system
-print "$(fx[374])"
--2.8324580962635721448
-print "$(fy[374])"
--2.1052263038386973548
-print "$(fz[374])"
-1.3025649406414967491
-info system
-info system
-print "$(fx[375])"
--0.97644001740833519243
-print "$(fy[375])"
--0.59677515625438459779
-print "$(fz[375])"
--2.2975997227313675886
-info system
-info system
-print "$(fx[376])"
-15.45296130271341184
-print "$(fy[376])"
-3.411339895820882262
-print "$(fz[376])"
-3.5093901233515842897
-info system
-info system
-print "$(fx[377])"
--1.0188833329408433226
-print "$(fy[377])"
--2.7383756260501965762
-print "$(fz[377])"
-1.8470455857629253238
-info system
-info system
-print "$(fx[378])"
-0.61428485715002822953
-print "$(fy[378])"
--1.2441093759296544263
-print "$(fz[378])"
--1.4994504549520468739
-info system
-info system
-print "$(fx[379])"
--11.472217632368243656
-print "$(fy[379])"
-0.63953971706451662183
-print "$(fz[379])"
--0.94384030426423437543
-info system
-info system
-print "$(fx[380])"
--1.6858066403696516655
-print "$(fy[380])"
-3.3233877363414547901
-print "$(fz[380])"
-1.9262276625100898109
-info system
-info system
-print "$(fx[381])"
-2.3026933605261392657
-print "$(fy[381])"
--0.94163335651345836386
-print "$(fz[381])"
--0.38837448479165159743
-info system
-info system
-print "$(fx[382])"
-2.3216952765914906642
-print "$(fy[382])"
-16.01631728651155484
-print "$(fz[382])"
--7.0819785961343910685
-info system
-info system
-print "$(fx[383])"
--1.4306636248409840828
-print "$(fy[383])"
--0.91620758498952137305
-print "$(fz[383])"
--0.74938472642268427748
-info system
-info system
-print "$(fx[384])"
--0.87924179282733194718
-print "$(fy[384])"
--0.78280551497288919371
-print "$(fz[384])"
--0.42064741698478641529
-info system
-info system
-print "$(fx[385])"
--9.7067724881101131729
-print "$(fy[385])"
--1.7457100676201149358
-print "$(fz[385])"
-4.3028061645814013048
-info system
-info system
-print "$(fx[386])"
--4.9139858410063883554
-print "$(fy[386])"
-4.0314271735763860249
-print "$(fz[386])"
--4.3066586188143149982
-info system
-info system
-print "$(fx[387])"
-0.79047597727226248665
-print "$(fy[387])"
--2.2528978204585992096
-print "$(fz[387])"
--1.5942144069720156629
-info system
-info system
-print "$(fx[388])"
--0.083241513393093491402
-print "$(fy[388])"
-2.8493013474859356648
-print "$(fz[388])"
-0.47616779235902173539
-info system
-info system
-print "$(fx[389])"
--15.386028873238208448
-print "$(fy[389])"
-5.5881671895387379223
-print "$(fz[389])"
--22.298244665910324613
-info system
-info system
-print "$(fx[390])"
-1.2669960230565837644
-print "$(fy[390])"
-4.1799127925196719602
-print "$(fz[390])"
--1.3571896195748229808
-info system
-info system
-print "$(fx[391])"
-11.064028403769736286
-print "$(fy[391])"
--7.5785612523356880033
-print "$(fz[391])"
--2.6166681396182989161
-info system
-info system
-print "$(fx[392])"
--5.3614951179653260738
-print "$(fy[392])"
-4.7347556925494354019
-print "$(fz[392])"
--2.2573964485716113693
-info system
-info system
-print "$(fx[393])"
-5.096019816247034484
-print "$(fy[393])"
--15.061706623248316106
-print "$(fz[393])"
-19.506729385979813429
-info system
-info system
-print "$(fx[394])"
-5.021119692160846526
-print "$(fy[394])"
--6.0512459061046071085
-print "$(fz[394])"
-0.37254421633330025987
-info system
-info system
-print "$(fx[395])"
--2.5150814189578385438
-print "$(fy[395])"
-27.688905863283416409
-print "$(fz[395])"
--4.3931889064823295143
-info system
-info system
-print "$(fx[396])"
--2.9756879342118258691
-print "$(fy[396])"
--0.031102278278621248164
-print "$(fz[396])"
-1.5337443082555857199
-info system
-info system
-print "$(fx[397])"
-3.0409308306677180767
-print "$(fy[397])"
--0.39594511932827153311
-print "$(fz[397])"
-0.72213853634595792652
-info system
-info system
-print "$(fx[398])"
--6.3393826881627139969
-print "$(fy[398])"
--4.4845856195708293512
-print "$(fz[398])"
-7.8676496997385303445
-info system
-info system
-print "$(fx[399])"
-2.9264648850676047154
-print "$(fy[399])"
-1.3886164570057590861
-print "$(fz[399])"
--0.45542751753404264736
-info system
-info system
-print "$(fx[400])"
-2.5546050624981044841
-print "$(fy[400])"
-1.2575348564099684268
-print "$(fz[400])"
--0.39247939196831449493
-info system
-info system
-print "$(fx[401])"
--34.013138975664801933
-print "$(fy[401])"
-14.53308317652357573
-print "$(fz[401])"
-3.3569529209532320557
-info system
-info system
-print "$(fx[402])"
-21.371617589951572569
-print "$(fy[402])"
--0.77000725955220339358
-print "$(fz[402])"
-2.362197433289862758
-info system
-info system
-print "$(fx[403])"
-5.2860253199421176618
-print "$(fy[403])"
--15.281911162692351169
-print "$(fz[403])"
--18.461084231292350211
-info system
-info system
-print "$(fx[404])"
-14.718917829473868508
-print "$(fy[404])"
-3.4756486720568022797
-print "$(fz[404])"
-2.9894770370868890552
-info system
-info system
-print "$(fx[405])"
-2.6452965648675630383
-print "$(fy[405])"
--19.231392620903548618
-print "$(fz[405])"
--2.1569111728650969262
-info system
-info system
-print "$(fx[406])"
-7.8743997714326630089
-print "$(fy[406])"
--1.6052708572982399282
-print "$(fz[406])"
--5.6230231450308050256
-info system
-info system
-print "$(fx[407])"
--0.049045031367133784528
-print "$(fy[407])"
-0.4189880062633162261
-print "$(fz[407])"
--0.054849894272189947397
-info system
-info system
-print "$(fx[408])"
-1.7392610598508431163
-print "$(fy[408])"
-4.9556714991947456994
-print "$(fz[408])"
--1.9661866124018638757
-info system
-info system
-print "$(fx[409])"
-1.7303898502543457738
-print "$(fy[409])"
--2.4696968714042757398
-print "$(fz[409])"
-0.25895971053244276616
-info system
-info system
-print "$(fx[410])"
--0.44270445888261844569
-print "$(fy[410])"
--8.6316559419718092983
-print "$(fz[410])"
--6.6873850097580040952
-info system
-info system
-print "$(fx[411])"
--1.4598810280375087434
-print "$(fy[411])"
--0.74881760400916597131
-print "$(fz[411])"
-0.85793950133740093378
-info system
-info system
-print "$(fx[412])"
-0.60042455176528397587
-print "$(fy[412])"
--0.099213477005199113279
-print "$(fz[412])"
-3.79993687256453061
-info system
-info system
-print "$(fx[413])"
--9.8780461096867107074
-print "$(fy[413])"
--4.5719977491726870866
-print "$(fz[413])"
-8.0699522385253956713
-info system
-info system
-print "$(fx[414])"
-0.09911976928247057117
-print "$(fy[414])"
--1.0465267202846670891
-print "$(fz[414])"
--1.1695023561065136519
-info system
-info system
-print "$(fx[415])"
-2.5942722301750542613
-print "$(fy[415])"
-10.818164574760455565
-print "$(fz[415])"
--7.7695401026183761317
-info system
-info system
-print "$(fx[416])"
-0.67931150173423260341
-print "$(fy[416])"
--3.1009097937353331531
-print "$(fz[416])"
-2.3597800196831393293
-info system
-info system
-print "$(fx[417])"
--1.5078329417273994562
-print "$(fy[417])"
--2.5939013648609638985
-print "$(fz[417])"
-1.6910526046786902299
-info system
-info system
-print "$(fx[418])"
-12.955907051490115123
-print "$(fy[418])"
--4.7507777648250186786
-print "$(fz[418])"
--4.0680326072253230052
-info system
-info system
-print "$(fx[419])"
-2.5707937734361530069
-print "$(fy[419])"
-8.263175921295852433
-print "$(fz[419])"
--0.30400992128283965688
-info system
-info system
-print "$(fx[420])"
--15.860391533544609288
-print "$(fy[420])"
--2.0511782584360198634
-print "$(fz[420])"
--3.6441952214390775922
-info system
-info system
-print "$(fx[421])"
-4.7768676048898885966
-print "$(fy[421])"
--2.1055499487601485598
-print "$(fz[421])"
--0.034743329411572376753
-info system
-info system
-print "$(fx[422])"
--9.8727967682998336585
-print "$(fy[422])"
--0.14057726565062253488
-print "$(fz[422])"
-5.6973533932683517733
-info system
-info system
-print "$(fx[423])"
-2.8664848904812876285
-print "$(fy[423])"
-7.9679926347758254224
-print "$(fz[423])"
--1.5020916156142398723
-info system
-info system
-print "$(fx[424])"
--1.6886731161989125827
-print "$(fy[424])"
-5.0736797528160941795
-print "$(fz[424])"
-7.8163640961957252529
-info system
-info system
-print "$(fx[425])"
-4.057236549155788019
-print "$(fy[425])"
--4.2655546882914983087
-print "$(fz[425])"
--2.0284678051073159466
-info system
-info system
-print "$(fx[426])"
--1.7305660073238779972
-print "$(fy[426])"
-1.2071673786993959432
-print "$(fz[426])"
--1.0584742521763657042
-info system
-info system
-print "$(fx[427])"
--0.71058343769680709645
-print "$(fy[427])"
--12.015386847773793733
-print "$(fz[427])"
--16.907249950667530669
-info system
-info system
-print "$(fx[428])"
-8.4781539729834243246
-print "$(fy[428])"
-7.023799342855797434
-print "$(fz[428])"
--8.5729558647427861473
-info system
-info system
-print "$(fx[429])"
--16.799598550650927109
-print "$(fy[429])"
-8.570134248028647761
-print "$(fz[429])"
-21.685367444131699699
-info system
-info system
-print "$(fx[430])"
-9.2069342037864654316
-print "$(fy[430])"
-4.9896343342467721627
-print "$(fz[430])"
--8.7031999840826266279
-info system
-info system
-print "$(fx[431])"
-21.861065480594753296
-print "$(fy[431])"
-5.3313964622197005383
-print "$(fz[431])"
--16.275336981675607717
-info system
-info system
-print "$(fx[432])"
--0.46375961307481317064
-print "$(fy[432])"
--4.0960100407525219524
-print "$(fz[432])"
-4.4600914983741164477
-info system
-info system
-print "$(fx[433])"
--14.550971594405881504
-print "$(fy[433])"
--20.173225500792209886
-print "$(fz[433])"
-40.235266176583181164
-info system
-info system
-print "$(fx[434])"
-1.0284597530392702858
-print "$(fy[434])"
-12.637377382517584579
-print "$(fz[434])"
--7.9269671846786016189
-info system
-info system
-print "$(fx[435])"
--6.7035495408765610748
-print "$(fy[435])"
-13.424328105301789549
-print "$(fz[435])"
--7.906565527468324639
-info system
-info system
-print "$(fx[436])"
--24.167708387803717329
-print "$(fy[436])"
-11.43923384382486752
-print "$(fz[436])"
-7.8192074201710637382
-info system
-info system
-print "$(fx[437])"
-28.790109149670730204
-print "$(fy[437])"
--14.252057480624817032
-print "$(fz[437])"
-1.5187862664966615966
-info system
-info system
-print "$(fx[438])"
--1.3659380091962294301
-print "$(fy[438])"
--7.1617787960534533553
-print "$(fz[438])"
-4.2168781996291730962
-info system
-info system
-print "$(fx[439])"
-4.1763914854543280342
-print "$(fy[439])"
--2.1642655668801036306
-print "$(fz[439])"
-8.1731305614562046458
-info system
-info system
-print "$(fx[440])"
--3.8944904857347562022
-print "$(fy[440])"
--3.8099101467706639745
-print "$(fz[440])"
--4.5813095856134591344
-info system
-info system
-print "$(fx[441])"
--7.2495687702334734581
-print "$(fy[441])"
--8.9493191091729311637
-print "$(fz[441])"
--10.301103738246620622
-info system
-info system
-print "$(fx[442])"
-1.4962987038765609427
-print "$(fy[442])"
-10.310716105661773767
-print "$(fz[442])"
-3.3425235559147878917
-info system
-info system
-print "$(fx[443])"
--1.6428760405927707033
-print "$(fy[443])"
-2.961503836329896
-print "$(fz[443])"
--2.7386981547409257054
-info system
-info system
-print "$(fx[444])"
-7.4290612002846589945
-print "$(fy[444])"
-12.913420592181896751
-print "$(fz[444])"
-6.3946265237212296384
-info system
-info system
-print "$(fx[445])"
-0.30817155834010273585
-print "$(fy[445])"
--4.2836611888327009723
-print "$(fz[445])"
-1.0412202299465111999
-info system
-info system
-print "$(fx[446])"
--7.3186414929029774967
-print "$(fy[446])"
--1.1539651487102782212
-print "$(fz[446])"
-1.5550395486394239519
-info system
-info system
-print "$(fx[447])"
-2.1582436534899085423
-print "$(fy[447])"
--0.62674051063626223801
-print "$(fz[447])"
--0.12880258437781830216
-info system
-info system
-print "$(fx[448])"
--2.8281299482685784419
-print "$(fy[448])"
-1.1637548819286338553
-print "$(fz[448])"
--1.7734388337435031957
-info system
-info system
-print "$(fx[449])"
-2.2964345301457456117
-print "$(fy[449])"
--0.96024450875995337462
-print "$(fz[449])"
-0.87740784587741660339
-info system
-info system
-print "$(fx[450])"
--7.6989071586456940821
-print "$(fy[450])"
-1.0413479155747857874
-print "$(fz[450])"
-1.9878754996342542505
-info system
-info system
-print "$(fx[451])"
-2.6212084463257321332
-print "$(fy[451])"
--4.6116152414047952846
-print "$(fz[451])"
-2.90358695645085918
-info system
-info system
-print "$(fx[452])"
-1.1145039436506931629
-print "$(fy[452])"
--1.6647303349186253207
-print "$(fz[452])"
-2.5431979647790630139
-info system
-info system
-print "$(fx[453])"
--1.5618151760021685703
-print "$(fy[453])"
-0.39651304649377527856
-print "$(fz[453])"
--6.4294148981872440984
-info system
-info system
-print "$(fx[454])"
--1.7441456456390314056
-print "$(fy[454])"
-18.302370282213139774
-print "$(fz[454])"
--5.5302153422640394353
-info system
-info system
-print "$(fx[455])"
-1.4921288585157386208
-print "$(fy[455])"
--5.5997206743365657289
-print "$(fz[455])"
--3.8345304926709342652
-info system
-info system
-print "$(fx[456])"
-2.3144793422666301019
-print "$(fy[456])"
-14.507774046083941499
-print "$(fz[456])"
--9.8139827679242728209
-info system
-info system
-print "$(fx[457])"
-0.95149327973676878223
-print "$(fy[457])"
--0.52634517458689777936
-print "$(fz[457])"
-2.8640442093448728045
-info system
-info system
-print "$(fx[458])"
--3.5586377274147356076
-print "$(fy[458])"
--3.9663676907545131201
-print "$(fz[458])"
-1.1652231061767386322
-info system
-info system
-print "$(fx[459])"
--3.1404244175890130286
-print "$(fy[459])"
-0.40201911084396391161
-print "$(fz[459])"
-2.1221887756084911736
-info system
-info system
-print "$(fx[460])"
--2.7325216916502883535
-print "$(fy[460])"
-4.0513273264051035127
-print "$(fz[460])"
-2.1943642132263452282
-info system
-info system
-print "$(fx[461])"
-1.2123165951046268596
-print "$(fy[461])"
--0.48647319340757499972
-print "$(fz[461])"
-0.40824860393247985879
-info system
-info system
-print "$(fx[462])"
-0.43936676888132270014
-print "$(fy[462])"
-3.4447052121450285611
-print "$(fz[462])"
-0.5965065104210516278
-info system
-info system
-print "$(fx[463])"
--11.422203347949437813
-print "$(fy[463])"
-0.63453063429281264529
-print "$(fz[463])"
--8.4105573151972077284
-info system
-info system
-print "$(fx[464])"
-7.4354720636080244844
-print "$(fy[464])"
--0.57298898617625049212
-print "$(fz[464])"
-1.8761035430310408767
-info system
-info system
-print "$(fx[465])"
--0.019196810660079943744
-print "$(fy[465])"
--1.3094981908724452335
-print "$(fz[465])"
-17.00728897163539699
-info system
-info system
-print "$(fx[466])"
-16.999425642890219734
-print "$(fy[466])"
--6.6632617815216894641
-print "$(fz[466])"
-5.3443906532889391414
-info system
-info system
-print "$(fx[467])"
--8.2680731224518115852
-print "$(fy[467])"
--4.9078554217202379206
-print "$(fz[467])"
--5.4098128697365277517
-info system
-info system
-print "$(fx[468])"
--0.034406737801139342103
-print "$(fy[468])"
--3.5577787356990402401
-print "$(fz[468])"
-1.5014854448112189278
-info system
-info system
-print "$(fx[469])"
-1.9533486635687988819
-print "$(fy[469])"
--4.6998112481621845404
-print "$(fz[469])"
-3.3479463752955336275
-info system
-info system
-print "$(fx[470])"
-2.6189078938346801451
-print "$(fy[470])"
--2.2487734974470008353
-print "$(fz[470])"
--1.3349253263739315756
-info system
-info system
-print "$(fx[471])"
--6.7130667281827927084
-print "$(fy[471])"
-1.0938606224394218369
-print "$(fz[471])"
-0.66599137068739877598
-info system
-info system
-print "$(fx[472])"
--0.68049555946684681107
-print "$(fy[472])"
-0.13854018883164179177
-print "$(fz[472])"
--1.0152346939860967812
-info system
-info system
-print "$(fx[473])"
--0.059468579762503886998
-print "$(fy[473])"
-1.3343799320535389974
-print "$(fz[473])"
-0.3013891705134944532
-info system
-info system
-print "$(fx[474])"
--12.746894786393418997
-print "$(fy[474])"
-3.589792724609480068
-print "$(fz[474])"
-16.322754433242419481
-info system
-info system
-print "$(fx[475])"
-9.8023353211709114419
-print "$(fy[475])"
--1.9996240230812234451
-print "$(fz[475])"
--1.011924282373194206
-info system
-info system
-print "$(fx[476])"
--2.6565842977569977812
-print "$(fy[476])"
--6.1604319385024348676
-print "$(fz[476])"
--14.582705171750756534
-info system
-info system
-print "$(fx[477])"
-3.1812940609779647438
-print "$(fy[477])"
-4.8414414253936941535
-print "$(fz[477])"
--5.7523633355864349781
-info system
-info system
-print "$(fx[478])"
--5.6617753538099311328
-print "$(fy[478])"
--5.5936842325569990919
-print "$(fz[478])"
-3.26580164899410752
-info system
-info system
-print "$(fx[479])"
--4.4318509494338336197
-print "$(fy[479])"
--6.5503533519684857822
-print "$(fz[479])"
--12.531652159135557412
-info system
-info system
-print "$(fx[480])"
-1.2273518990540919216
-print "$(fy[480])"
-0.1716359245756536589
-print "$(fz[480])"
-2.6441041836726775216
-info system
-info system
-print "$(fx[481])"
-13.220383265052047861
-print "$(fy[481])"
--8.7614696634128108599
-print "$(fz[481])"
--5.8216729713272252766
-info system
-info system
-print "$(fx[482])"
-2.6030272870156418996
-print "$(fy[482])"
-1.7931303108592808737
-print "$(fz[482])"
--0.034538680994289555626
-info system
-info system
-print "$(fx[483])"
--7.3252769940614967936
-print "$(fy[483])"
--4.1912561543484523341
-print "$(fz[483])"
-4.4032656013374023019
-info system
-info system
-print "$(fx[484])"
-1.8932707313067154153
-print "$(fy[484])"
-0.4406976757788996224
-print "$(fz[484])"
-0.53716582566613491068
-info system
-info system
-print "$(fx[485])"
--1.6553744909501262317
-print "$(fy[485])"
--1.9409200062454936564
-print "$(fz[485])"
-0.35081632292669090445
-info system
-info system
-print "$(fx[486])"
-0.93677652808853428823
-print "$(fy[486])"
-5.3970639164703690938
-print "$(fz[486])"
-0.98832215820382962601
-info system
-info system
-print "$(fx[487])"
-0.51243291099935006638
-print "$(fy[487])"
-0.65120389745697593309
-print "$(fz[487])"
--4.4284949400278899034
-info system
-info system
-print "$(fx[488])"
--0.97252403617597804608
-print "$(fy[488])"
-3.3447473706986921016
-print "$(fz[488])"
--1.4872131658802587584
-info system
-info system
-print "$(fx[489])"
--2.649861895200695372
-print "$(fy[489])"
--6.8081703463753040495
-print "$(fz[489])"
--13.050924463156341915
-info system
-info system
-print "$(fx[490])"
-3.6046346448277652996
-print "$(fy[490])"
--0.35962838982782868724
-print "$(fz[490])"
-2.0884386734934152763
-info system
-info system
-print "$(fx[491])"
-3.3257334846028387965
-print "$(fy[491])"
-0.62473272830853732174
-print "$(fz[491])"
-10.215098983077187
-info system
-info system
-print "$(fx[492])"
-4.0766986396413109617
-print "$(fy[492])"
-1.8558924920448534035
-print "$(fz[492])"
-5.3670670248960412607
-info system
-info system
-print "$(fx[493])"
-0.14021468526719749192
-print "$(fy[493])"
-3.4000600198153061449
-print "$(fz[493])"
--6.4247135915018693808
-info system
-info system
-print "$(fx[494])"
-9.7901169305543422894
-print "$(fy[494])"
--2.2770322629247718993
-print "$(fz[494])"
--10.427050121612325029
-info system
-info system
-print "$(fx[495])"
--0.23873716847752968206
-print "$(fy[495])"
-0.53793410983340628206
-print "$(fz[495])"
--1.3710667912568523796
-info system
-info system
-print "$(fx[496])"
--7.4745263130428822862
-print "$(fy[496])"
-2.4462899726017512947
-print "$(fz[496])"
-4.0696530887047908109
-info system
-info system
-print "$(fx[497])"
--3.8993045045072749488
-print "$(fy[497])"
-1.5316924931744129168
-print "$(fz[497])"
-0.23371568728539426907
-info system
-info system
-print "$(fx[498])"
-7.1066714851264061181
-print "$(fy[498])"
--2.2534479506972142637
-print "$(fz[498])"
-11.31945856708779985
-info system
-info system
-print "$(fx[499])"
-4.515333479933506311
-print "$(fy[499])"
--0.073763375125092650597
-print "$(fz[499])"
-1.1215293781491619818
-info system
-info system
-print "$(fx[500])"
-1.5262728145655657386
-print "$(fy[500])"
--1.3142929450971228
-print "$(fz[500])"
--0.29494009032916529423
-info system
-info system
-print "$(fx[501])"
--2.6760339709473464076
-print "$(fy[501])"
-3.6566981906513054135
-print "$(fz[501])"
-2.1752932037818046851
-info system
-info system
-print "$(fx[502])"
--4.077224384838945781
-print "$(fy[502])"
--3.8261829596599588044
-print "$(fz[502])"
-4.601133908442464282
-info system
-info system
-print "$(fx[503])"
--3.7413521344398343871
-print "$(fy[503])"
-6.3010110139769608395
-print "$(fz[503])"
--0.65953257577160295799
-info system
-info system
-print "$(fx[504])"
-12.06546615102733
-print "$(fy[504])"
--1.387326372444068312
-print "$(fz[504])"
-0.21630253953700956382
-info system
-info system
-print "$(fx[505])"
-1.2482828571138802065
-print "$(fy[505])"
-7.253987071627534533
-print "$(fz[505])"
-4.6715713875214293083
-info system
-info system
-print "$(fx[506])"
--11.78720165556148558
-print "$(fy[506])"
-7.8421614750708901198
-print "$(fz[506])"
-12.787208004765076907
-info system
-info system
-print "$(fx[507])"
-2.2839041635849488543
-print "$(fy[507])"
--2.3410865113836694107
-print "$(fz[507])"
--0.76369489611015384245
-info system
-info system
-print "$(fx[508])"
-7.1787078169813680617
-print "$(fy[508])"
--3.6848341303540537162
-print "$(fz[508])"
-5.8567325001329848533
-info system
-info system
-print "$(fx[509])"
-1.2265763231881268158
-print "$(fy[509])"
-3.5422313021307041403
-print "$(fz[509])"
--3.150923417008825389
-info system
-info system
-print "$(fx[510])"
--3.8771185617623236119
-print "$(fy[510])"
--4.6508599969050523626
-print "$(fz[510])"
--2.7135890656779753094
-info system
-info system
-print "$(fx[511])"
--2.7167239968638843273
-print "$(fy[511])"
-5.3290837411657303591
-print "$(fz[511])"
-2.7042936085316835459
-info system
-info system
-print "$(fx[512])"
-0.54352651320152167713
-print "$(fy[512])"
-2.12709907349813232
-print "$(fz[512])"
--2.7753474569725251619
-info system
-info system
-print "$(fx[513])"
-3.091597680759654132
-print "$(fy[513])"
--3.7546891319918596075
-print "$(fz[513])"
--14.690080234414757854
-info system
-info system
-print "$(fx[514])"
-14.775443779587694948
-print "$(fy[514])"
--8.32589684065276181
-print "$(fz[514])"
-8.1788391811521954367
-info system
-info system
-print "$(fx[515])"
--4.3903073497099347478
-print "$(fy[515])"
-2.286768962425959284
-print "$(fz[515])"
--3.1179410043825948051
-info system
-info system
-print "$(fx[516])"
--23.185339177912172914
-print "$(fy[516])"
-14.879359255557959685
-print "$(fz[516])"
-0.74387861311033143252
-info system
-info system
-print "$(fx[517])"
--0.40830830820380104029
-print "$(fy[517])"
--1.5446487240416553188
-print "$(fz[517])"
--8.5360935300845230955
-info system
-info system
-print "$(fx[518])"
-9.08944449215501038
-print "$(fy[518])"
-6.6982512916759198163
-print "$(fz[518])"
-17.541101704673799588
-info system
-info system
-print "$(fx[519])"
-6.4290827461696560263
-print "$(fy[519])"
--7.619460572731493464
-print "$(fz[519])"
--4.342010546208781463
-info system
-info system
-print "$(fx[520])"
--7.1142263537256056338
-print "$(fy[520])"
--0.11889817061883328764
-print "$(fz[520])"
--9.8976617610190693597
-info system
-info system
-print "$(fx[521])"
-4.3738868343034615904
-print "$(fy[521])"
--0.85906983157042526855
-print "$(fz[521])"
-4.1175627146540509926
-info system
-info system
-print "$(fx[522])"
-11.22240427410814867
-print "$(fy[522])"
-0.1381201286857191568
-print "$(fz[522])"
--1.1562297721313101739
-info system
-info system
-print "$(fx[523])"
--0.36291499972590035572
-print "$(fy[523])"
--0.76122059740714997922
-print "$(fz[523])"
-3.5455241336008636033
-info system
-info system
-print "$(fx[524])"
--6.0661188604985714079
-print "$(fy[524])"
--1.6565794139995300149
-print "$(fz[524])"
-1.77568674261448467
-info system
-info system
-print "$(fx[525])"
--12.493829574601059917
-print "$(fy[525])"
--0.075502162083866952713
-print "$(fz[525])"
--7.1369761224102017394
-info system
-info system
-print "$(fx[526])"
-3.6365548217955474541
-print "$(fy[526])"
-9.1720518875296637162
-print "$(fz[526])"
-2.9627855893375993901
-info system
-info system
-print "$(fx[527])"
--0.76380563126442579946
-print "$(fy[527])"
-0.5343788063105409103
-print "$(fz[527])"
--1.1377505633155560183
-info system
-info system
-print "$(fx[528])"
--4.4982183241563742371
-print "$(fy[528])"
--2.753791592056140658
-print "$(fz[528])"
--7.0687643649628899567
-info system
-info system
-print "$(fx[529])"
-1.3692679611197700051
-print "$(fy[529])"
--0.42616285441634155218
-print "$(fz[529])"
--1.5595298008435605208
-info system
-info system
-print "$(fx[530])"
--0.18564117830699425338
-print "$(fy[530])"
-5.941819046599807308
-print "$(fz[530])"
-9.2905668241832302101
-info system
-info system
-print "$(fx[531])"
--4.076334651967479239
-print "$(fy[531])"
--0.11035323472068328532
-print "$(fz[531])"
-0.038797940094674659983
-info system
-info system
-print "$(fx[532])"
-3.1457223118924702021
-print "$(fy[532])"
-6.2934576458731816828
-print "$(fz[532])"
-0.95560562166629337
-info system
-info system
-print "$(fx[533])"
-0.086868982981538889199
-print "$(fy[533])"
--6.9791616389130499698
-print "$(fz[533])"
--11.398749298595104662
-info system
-info system
-print "$(fx[534])"
-0.13209660273369433492
-print "$(fy[534])"
-1.1251298357514476489
-print "$(fz[534])"
-0.10700013658725843202
-info system
-info system
-print "$(fx[535])"
-0.14443195743727810232
-print "$(fy[535])"
--0.19277792405885782467
-print "$(fz[535])"
--0.86257237726054669658
-info system
-info system
-print "$(fx[536])"
--7.7885096981291885854
-print "$(fy[536])"
--4.7583785420070743299
-print "$(fz[536])"
-13.632559665191742226
-info system
-info system
-print "$(fx[537])"
-0.80945862372344845603
-print "$(fy[537])"
--0.61014153800406900618
-print "$(fz[537])"
--1.1068182318979065126
-info system
-info system
-print "$(fx[538])"
--0.18476306116344654029
-print "$(fy[538])"
-0.26021275787410119706
-print "$(fz[538])"
--4.2237467670996542424
-info system
-info system
-print "$(fx[539])"
-2.2160429163214492299
-print "$(fy[539])"
-5.4240714786307009376
-print "$(fz[539])"
-1.1388889743035317537
-info system
-info system
-print "$(fx[540])"
-0.48364480258347020136
-print "$(fy[540])"
-1.3566975859881500455
-print "$(fz[540])"
--0.45238265891052875656
-info system
-info system
-print "$(fx[541])"
-0.28789908669865393875
-print "$(fy[541])"
--0.96262291875980632305
-print "$(fz[541])"
--1.5234965977058956277
-info system
-info system
-print "$(fx[542])"
--1.9495264887570229462
-print "$(fy[542])"
--0.73442561273209694406
-print "$(fz[542])"
-0.11461209395458826776
-info system
-info system
-print "$(fx[543])"
-0.89710190480802554092
-print "$(fy[543])"
-2.4722481588683318243
-print "$(fz[543])"
--1.5440530878742413368
-info system
-info system
-print "$(fx[544])"
--0.90633596444554953564
-print "$(fy[544])"
-0.55208710644275937884
-print "$(fz[544])"
--0.91559603373153264361
-info system
-info system
-print "$(fx[545])"
--0.62432070597760924713
-print "$(fy[545])"
-2.4337072324217725594
-print "$(fz[545])"
--2.0626185866524759938
-info system
-info system
-print "$(fx[546])"
-6.646336979015366353
-print "$(fy[546])"
--12.390134583173255223
-print "$(fz[546])"
-1.8195016424764283158
-info system
-info system
-print "$(fx[547])"
-0.73681793355535241119
-print "$(fy[547])"
--0.23315434342192253858
-print "$(fz[547])"
-0.12840693029818450732
-info system
-info system
-print "$(fx[548])"
--2.9650694391129355232
-print "$(fy[548])"
--6.2672793782333666712
-print "$(fz[548])"
-9.397874884660526007
-info system
-info system
-print "$(fx[549])"
-1.6712441251381311424
-print "$(fy[549])"
-2.0926481360993989256
-print "$(fz[549])"
--1.8063352141665767192
-info system
-info system
-print "$(fx[550])"
-5.8070668438767061303
-print "$(fy[550])"
-3.8232814038611775409
-print "$(fz[550])"
-5.547834908214865024
-info system
-info system
-print "$(fx[551])"
--0.0458220251388642974
-print "$(fy[551])"
-0.59181348213712092754
-print "$(fz[551])"
-1.8449147258700560048
-info system
-info system
-print "$(fx[552])"
--4.2089747722355248527
-print "$(fy[552])"
--2.4370239418623711458
-print "$(fz[552])"
--5.5775101136693638892
-info system
-info system
-print "$(fx[553])"
--0.2862746358104563682
-print "$(fy[553])"
-2.2972207757840874542
-print "$(fz[553])"
-1.3975488331229160011
-info system
-info system
-print "$(fx[554])"
--0.066552058141895853449
-print "$(fy[554])"
-0.16287662927385515577
-print "$(fz[554])"
-0.090672399243071036268
-info system
-info system
-print "$(fx[555])"
-0.74758377164732059406
-print "$(fy[555])"
--1.0313242570181109237
-print "$(fz[555])"
-0.14821243150959834134
-info system
-info system
-print "$(fx[556])"
-4.9194044037046458229
-print "$(fy[556])"
--5.1991442650730110842
-print "$(fz[556])"
--4.7512517286107609493
-info system
-info system
-print "$(fx[557])"
--8.2818904183188291057
-print "$(fy[557])"
-13.02245671998072396
-print "$(fz[557])"
--0.029411392861168728086
-info system
-info system
-print "$(fx[558])"
--6.9514176793032182999
-print "$(fy[558])"
-7.5605039727718121867
-print "$(fz[558])"
--6.029496713667794161
-info system
-info system
-print "$(fx[559])"
-0.37899882580484089978
-print "$(fy[559])"
--6.1553155122779035224
-print "$(fz[559])"
-1.5005635308568718855
-info system
-info system
-print "$(fx[560])"
-5.8795528133150680716
-print "$(fy[560])"
--20.703360316524580753
-print "$(fz[560])"
-8.240567852789112635
-info system
-info system
-print "$(fx[561])"
--3.2339765894353553755
-print "$(fy[561])"
-0.67056066233589595171
-print "$(fz[561])"
-2.5214327359243302595
-info system
-info system
-print "$(fx[562])"
-2.2265159112099133232
-print "$(fy[562])"
--4.1204079574055025859
-print "$(fz[562])"
--0.561649414592811147
-info system
-info system
-print "$(fx[563])"
-0.45124034715525007666
-print "$(fy[563])"
-1.0421300447640624576
-print "$(fz[563])"
--0.20333966556500024381
-info system
-info system
-print "$(fx[564])"
-0.27841588308440257116
-print "$(fy[564])"
--5.6974555546364662462
-print "$(fz[564])"
--0.49181151839101233669
-info system
-info system
-print "$(fx[565])"
--1.2680571700596052764
-print "$(fy[565])"
-5.014479045010248548
-print "$(fz[565])"
-1.4519608504173042718
-info system
-info system
-print "$(fx[566])"
-3.2875426894126800192
-print "$(fy[566])"
-0.10473652936557095727
-print "$(fz[566])"
-0.97748231874816282616
-info system
-info system
-print "$(fx[567])"
--2.374510510815377895
-print "$(fy[567])"
-3.1824674473528418162
-print "$(fz[567])"
-0.23515683120597855038
-info system
-info system
-print "$(fx[568])"
-10.118548309413057495
-print "$(fy[568])"
-1.0701957152386036842
-print "$(fz[568])"
--3.3566612047263166829
-info system
-info system
-print "$(fx[569])"
-4.1605282952271736008
-print "$(fy[569])"
-1.0351251184363849944
-print "$(fz[569])"
--2.8203317609352653861
-info system
-info system
-print "$(fx[570])"
--1.7968081284672232645
-print "$(fy[570])"
--2.0777962701031968962
-print "$(fz[570])"
-2.2449638465437420365
-info system
-info system
-print "$(fx[571])"
-3.7281998207363553632
-print "$(fy[571])"
--0.083618355020714019155
-print "$(fz[571])"
--2.0909285790902178981
-info system
-info system
-print "$(fx[572])"
--9.8186506141757323718
-print "$(fy[572])"
-4.6463212991806663865
-print "$(fz[572])"
--2.6033166994795742255
-info system
-info system
-print "$(fx[573])"
--8.7907969089326876144
-print "$(fy[573])"
-19.468586294041362095
-print "$(fz[573])"
-6.7934983331242193572
-info system
-info system
-print "$(fx[574])"
--13.863189344966270866
-print "$(fy[574])"
--2.7489218305929474795
-print "$(fz[574])"
-2.8373149934121015825
-info system
-info system
-print "$(fx[575])"
-4.7974948070551182155
-print "$(fy[575])"
-0.12580773112048815321
-print "$(fz[575])"
-1.093977745765021492
-info system
-info system
-print "$(fx[576])"
-5.8165660722003735827
-print "$(fy[576])"
-5.7077095330666871575
-print "$(fz[576])"
-2.1508348296756478746
-info system
-info system
-print "$(fx[577])"
-4.0582070687622948668
-print "$(fy[577])"
--4.6138483389496007803
-print "$(fz[577])"
--8.5243977833449005033
-info system
-info system
-print "$(fx[578])"
-0.91070623024237473686
-print "$(fy[578])"
--2.936962793501434188
-print "$(fz[578])"
-0.72586003490766559665
-info system
-info system
-print "$(fx[579])"
-2.2380182394847976113
-print "$(fy[579])"
--0.84626324578327949411
-print "$(fz[579])"
-0.027385396480836717015
-info system
-info system
-print "$(fx[580])"
-3.3768055467962874161
-print "$(fy[580])"
--2.7260198125555410442
-print "$(fz[580])"
-8.2418484459620859894
-info system
-info system
-print "$(fx[581])"
-0.087368601576674781439
-print "$(fy[581])"
--11.704650259528451173
-print "$(fz[581])"
--2.8539310868827620915
-info system
-info system
-print "$(fx[582])"
--3.1913136585414139113
-print "$(fy[582])"
-5.07500960764199327
-print "$(fz[582])"
--7.2071292343293924532
-info system
-info system
-print "$(fx[583])"
-1.3005775991677377412
-print "$(fy[583])"
--2.5745474690015344166
-print "$(fz[583])"
--1.3542296271294231857
-info system
-info system
-print "$(fx[584])"
-13.779906311602053037
-print "$(fy[584])"
--11.547483900111721766
-print "$(fz[584])"
-5.1123843406688722624
-info system
-info system
-print "$(fx[585])"
-0.44595495084376823858
-print "$(fy[585])"
--3.6926645836960192426
-print "$(fz[585])"
-2.0588243989270726964
-info system
-info system
-print "$(fx[586])"
--7.0114800193843755949
-print "$(fy[586])"
-23.162387303420342022
-print "$(fz[586])"
--1.7420664824841936014
-info system
-info system
-print "$(fx[587])"
--1.5650474878012126112
-print "$(fy[587])"
--4.1985728090884038011
-print "$(fz[587])"
-0.72950248432755449013
-info system
-info system
-print "$(fx[588])"
--1.9398232356119109454
-print "$(fy[588])"
--6.301761254709195903
-print "$(fz[588])"
--4.6303833713967446073
-info system
-info system
-print "$(fx[589])"
--6.2831739317744830231
-print "$(fy[589])"
-5.7972569683255770201
-print "$(fz[589])"
-1.2363030462596922288
-info system
-info system
-print "$(fx[590])"
-2.0642744457583677153
-print "$(fy[590])"
--1.7095446282004984617
-print "$(fz[590])"
--7.4267716938875043553
-info system
-info system
-print "$(fx[591])"
--2.1623122369989453695
-print "$(fy[591])"
-3.8019219848849807875
-print "$(fz[591])"
-1.555552477924250887
-info system
-info system
-print "$(fx[592])"
-13.272338221060106633
-print "$(fy[592])"
-7.9867324286888106144
-print "$(fz[592])"
-5.4807387058380259148
-info system
-info system
-print "$(fx[593])"
--4.2229414103719191687
-print "$(fy[593])"
--2.9163516238436262284
-print "$(fz[593])"
--6.7460108293838088045
-info system
-info system
-print "$(fx[594])"
-0.045555069047137353166
-print "$(fy[594])"
-1.0564742541087790428
-print "$(fz[594])"
-3.2393161381473887239
-info system
-info system
-print "$(fx[595])"
-0.64369977535816624847
-print "$(fy[595])"
-0.87851128168484726721
-print "$(fz[595])"
-1.3878322683853405728
-info system
-info system
-print "$(fx[596])"
-1.2830605672633270675
-print "$(fy[596])"
-5.5019870088811089204
-print "$(fz[596])"
-3.1880527355001753165
-info system
-info system
-print "$(fx[597])"
-2.9096327141139481931
-print "$(fy[597])"
--1.3655487695261452341
-print "$(fz[597])"
-1.4344812231266925728
-info system
-info system
-print "$(fx[598])"
--1.9615498349397175737
-print "$(fy[598])"
-1.5367432016677327056
-print "$(fz[598])"
-1.0308516562141789574
-info system
-info system
-print "$(fx[599])"
--12.040289563226380665
-print "$(fy[599])"
--6.7679139585056260486
-print "$(fz[599])"
-2.803177306340908892
-info system
-info system
-print "$(fx[600])"
--3.5299070018032399076
-print "$(fy[600])"
--1.1588068675314358025
-print "$(fz[600])"
--2.1523361717769118329
-info system
-info system
-print "$(fx[601])"
--5.604552737277915142
-print "$(fy[601])"
--7.6358145455817671987
-print "$(fz[601])"
--3.0770669576744618112
-info system
-info system
-print "$(fx[602])"
--0.79310282408182519731
-print "$(fy[602])"
-2.4849906184788088659
-print "$(fz[602])"
-2.0659339515310208846
-info system
-info system
-print "$(fx[603])"
-3.528186567033299692
-print "$(fy[603])"
--3.7174710109601525332
-print "$(fz[603])"
--3.4672646045339110543
-info system
-info system
-print "$(fx[604])"
-3.178434015276796476
-print "$(fy[604])"
-1.5073247675207739338
-print "$(fz[604])"
--5.2786425058075847616
-info system
-info system
-print "$(fx[605])"
--0.51982603439558006109
-print "$(fy[605])"
--1.2856173264171266712
-print "$(fz[605])"
-8.0717233341961858173
-info system
-info system
-print "$(fx[606])"
--2.7260646289087873129
-print "$(fy[606])"
-4.8737543466071171494
-print "$(fz[606])"
-0.3271438454326172085
-info system
-info system
-print "$(fx[607])"
--0.96404715517294803373
-print "$(fy[607])"
-0.10664889508297213661
-print "$(fz[607])"
--1.2949309906046138074
-info system
-info system
-print "$(fx[608])"
-3.7033956043894491472
-print "$(fy[608])"
--4.1372895102083822039
-print "$(fz[608])"
-1.5048764123535280923
-info system
-info system
-print "$(fx[609])"
-0.83649403746855266473
-print "$(fy[609])"
--0.36509403121472661091
-print "$(fz[609])"
--1.856850610931458645
-info system
-info system
-print "$(fx[610])"
-0.982523016693077067
-print "$(fy[610])"
--1.1756834400289242204
-print "$(fz[610])"
-0.88166736841959314486
-info system
-info system
-print "$(fx[611])"
--2.4087558960769461791
-print "$(fy[611])"
-4.1105190130127278181
-print "$(fz[611])"
-0.57009973166502991848
-info system
-info system
-print "$(fx[612])"
--0.028732333086225914087
-print "$(fy[612])"
-0.39157502668057297956
-print "$(fz[612])"
-0.68919787007284472047
-info system
-info system
-print "$(fx[613])"
-0.12937100407118617973
-print "$(fy[613])"
--1.7971412014183953954
-print "$(fz[613])"
--1.1989900006151912315
-info system
-info system
-print "$(fx[614])"
-0.23286053832691139265
-print "$(fy[614])"
-0.51846943375788490105
-print "$(fz[614])"
--0.1871074433403223658
-info system
-info system
-print "$(fx[615])"
--0.63633000230439251688
-print "$(fy[615])"
-0.58747372809400921767
-print "$(fz[615])"
-0.65983594737050788037
-info system
-info system
-print "$(fx[616])"
-4.6823577317855722413
-print "$(fy[616])"
-1.3587126504910524982
-print "$(fz[616])"
-6.5341509573591514126
-info system
-info system
-print "$(fx[617])"
-0.58673618214153111516
-print "$(fy[617])"
-6.1161236686657769468
-print "$(fz[617])"
--6.3135372115274615012
-info system
-info system
-print "$(fx[618])"
-2.7885720681109393837
-print "$(fy[618])"
--0.46865501969642686664
-print "$(fz[618])"
--6.5467125117564650694
-info system
-info system
-print "$(fx[619])"
-1.103546073674105843
-print "$(fy[619])"
--0.16812498671096948177
-print "$(fz[619])"
--1.804755814478785636
-info system
-info system
-print "$(fx[620])"
--4.3939757535972150393
-print "$(fy[620])"
-11.37071279890990283
-print "$(fz[620])"
-0.44485033860938411054
-info system
-info system
-print "$(fx[621])"
--1.533958419673193907
-print "$(fy[621])"
-2.4379025996437371226
-print "$(fz[621])"
--4.2671813741369719608
-info system
-info system
-print "$(fx[622])"
--9.073422984950731518
-print "$(fy[622])"
--9.381391219534540582
-print "$(fz[622])"
-1.7837562380550220364
-info system
-info system
-print "$(fx[623])"
--3.863215334893300934
-print "$(fy[623])"
--0.78507497634459744162
-print "$(fz[623])"
--1.5928808222195740552
-info system
-info system
-print "$(fx[624])"
--3.5501828868894862445
-print "$(fy[624])"
-9.5762563759334007329
-print "$(fz[624])"
-3.5447734567818693918
-info system
-info system
-print "$(fx[625])"
-0.063868513452265185393
-print "$(fy[625])"
--0.429215485210967862
-print "$(fz[625])"
--0.092533565387012295389
-info system
-info system
-print "$(fx[626])"
-1.1797659764866754717
-print "$(fy[626])"
--0.48018177857211730153
-print "$(fz[626])"
--3.1685691402022468921
-info system
-info system
-print "$(fx[627])"
--0.44753688517124246005
-print "$(fy[627])"
--1.1073245393230004563
-print "$(fz[627])"
-0.50149407170968807179
-info system
-info system
-print "$(fx[628])"
-8.1261781036662128486
-print "$(fy[628])"
--0.45451473709465478601
-print "$(fz[628])"
-0.63492757069034666539
-info system
-info system
-print "$(fx[629])"
--1.6524729070500407957
-print "$(fy[629])"
-0.13926664198708954556
-print "$(fz[629])"
--5.2686812119935488852
-info system
-info system
-print "$(fx[630])"
-8.5878992904847226697
-print "$(fy[630])"
-24.839463185635377585
-print "$(fz[630])"
-13.137531939717804974
-info system
-info system
-print "$(fx[631])"
-5.0675917688029628039
-print "$(fy[631])"
--18.107006906690497061
-print "$(fz[631])"
--11.959209727907389009
-info system
-info system
-print "$(fx[632])"
-2.6844088407471051738
-print "$(fy[632])"
--9.9839405279109669777
-print "$(fz[632])"
--0.044406181820700385554
-info system
-info system
-print "$(fx[633])"
-1.1652238514561368277
-print "$(fy[633])"
--1.9509485616909612027
-print "$(fz[633])"
-1.618193791840843998
-info system
-info system
-print "$(fx[634])"
--9.3926985413479791021
-print "$(fy[634])"
--0.90947189660361638097
-print "$(fz[634])"
--0.9381568450261794645
-info system
-info system
-print "$(fx[635])"
--5.0499688804090006045
-print "$(fy[635])"
-0.13808070084923024234
-print "$(fz[635])"
-3.075765626065912528
-info system
-info system
-print "$(fx[636])"
--0.95517617575036872779
-print "$(fy[636])"
--0.40384951877829633471
-print "$(fz[636])"
--0.11240731237241442797
-info system
-info system
-print "$(fx[637])"
-3.318710898270194054
-print "$(fy[637])"
--3.2912140854297122772
-print "$(fz[637])"
-2.1135746547724183486
-info system
-info system
-print "$(fx[638])"
--0.27058049798125244356
-print "$(fy[638])"
--1.61602339924991667
-print "$(fz[638])"
-1.2764553960127749122
-info system
-info system
-print "$(fx[639])"
-7.2204721280498160851
-print "$(fy[639])"
--4.0551185638662703425
-print "$(fz[639])"
-0.61678129223515865132
-info system
-info system
-print "$(fx[640])"
--0.97969846377987290786
-print "$(fy[640])"
-2.4383083310773971952
-print "$(fz[640])"
--1.342496374061457054
-info system
-info system
-print "$(fx[641])"
--0.10235742773946474027
-print "$(fy[641])"
--1.0155752980784158446
-print "$(fz[641])"
--1.476758416527072848
-info system
-info system
-print "$(fx[642])"
-12.561770474334322145
-print "$(fy[642])"
-4.3711941492064063652
-print "$(fz[642])"
-8.9280477248374694454
-info system
-info system
-print "$(fx[643])"
-2.9650399292639790794
-print "$(fy[643])"
--0.72343134561073918487
-print "$(fz[643])"
--5.2323159629722928443
-info system
-info system
-print "$(fx[644])"
-0.80429005340736658969
-print "$(fy[644])"
--0.65751782417392046209
-print "$(fz[644])"
-2.0259955703108829539
-info system
-info system
-print "$(fx[645])"
--6.2661069833078961722
-print "$(fy[645])"
-5.0550354788443412346
-print "$(fz[645])"
-4.5636368911843891993
-info system
-info system
-print "$(fx[646])"
--6.4836079225529736902
-print "$(fy[646])"
--6.0873046614024124423
-print "$(fz[646])"
-5.2853579555620946451
-info system
-info system
-print "$(fx[647])"
--27.378401050055842347
-print "$(fy[647])"
--15.092950462366102826
-print "$(fz[647])"
--11.71365571216150947
-info system
-info system
-print "$(fx[648])"
--10.342566173195104184
-print "$(fy[648])"
--4.3375210627890350423
-print "$(fz[648])"
-19.644208846815740088
-info system
-info system
-print "$(fx[649])"
-11.461495405768292954
-print "$(fy[649])"
-1.5588142572584680057
-print "$(fz[649])"
--12.987575444161933547
-info system
-info system
-print "$(fx[650])"
-1.0533454292345376668
-print "$(fy[650])"
-1.5035997871720776509
-print "$(fz[650])"
--2.91706126807314714
-info system
-info system
-print "$(fx[651])"
-33.092805490862502893
-print "$(fy[651])"
-6.6165505154878596628
-print "$(fz[651])"
--31.515814252895413716
-info system
-info system
-print "$(fx[652])"
--8.5934428167680216859
-print "$(fy[652])"
-5.9782082908540212784
-print "$(fz[652])"
-19.641777879415077024
-info system
-info system
-print "$(fx[653])"
--7.5325015007503939302
-print "$(fy[653])"
-1.123446074342900225
-print "$(fz[653])"
-10.053824389212856261
-info system
-info system
-print "$(fx[654])"
-0.89244349644080145367
-print "$(fy[654])"
-0.59113385974220045149
-print "$(fz[654])"
--10.006724683161122513
-info system
-info system
-print "$(fx[655])"
--8.0700278518227364088
-print "$(fy[655])"
-0.40976409212327935538
-print "$(fz[655])"
--2.558615102383644313
-info system
-info system
-print "$(fx[656])"
-21.535386641196730295
-print "$(fy[656])"
-12.149186226985209558
-print "$(fz[656])"
-8.4736014786407185539
-info system
-info system
-print "$(fx[657])"
-1.9985752636619387168
-print "$(fy[657])"
-2.6512239056855899655
-print "$(fz[657])"
--2.3481052291839334956
-info system
-info system
-print "$(fx[658])"
-3.0335510075747871284
-print "$(fy[658])"
--1.3995563239907327091
-print "$(fz[658])"
--2.2613490014849726428
-info system
-info system
-print "$(fx[659])"
--0.71662789352720501768
-print "$(fy[659])"
--0.31030471333428205627
-print "$(fz[659])"
-0.14283458410113572534
-info system
-info system
-print "$(fx[660])"
--14.479302063147075685
-print "$(fy[660])"
-3.318377637527765156
-print "$(fz[660])"
--5.1165499336347126658
-info system
-info system
-print "$(fx[661])"
-2.1684568894684130846
-print "$(fy[661])"
-2.4621198474858045913
-print "$(fz[661])"
--0.89698522844316330715
-info system
-info system
-print "$(fx[662])"
--2.8397281463323760242
-print "$(fy[662])"
-1.1327939252185077468
-print "$(fz[662])"
--2.0200587343042504251
-info system
-info system
-print "$(fx[663])"
--3.2537640912253626979
-print "$(fy[663])"
--8.8363205586397182145
-print "$(fz[663])"
-11.510536032990641431
-info system
-info system
-print "$(fx[664])"
--1.621362889337175206
-print "$(fy[664])"
--2.7631328121619533889
-print "$(fz[664])"
-0.63387430256684207386
-info system
-info system
-print "$(fx[665])"
-2.048662591913330111
-print "$(fy[665])"
--9.1578515801971942523
-print "$(fz[665])"
-1.1901717671048528402
-info system
-info system
-print "$(fx[666])"
--2.0145646377489532242
-print "$(fy[666])"
--4.0309448351998105053
-print "$(fz[666])"
-6.9072884793119584401
-info system
-info system
-print "$(fx[667])"
--10.459972920908253258
-print "$(fy[667])"
-7.6061546710485723466
-print "$(fz[667])"
-0.70276395757917764495
-info system
-info system
-print "$(fx[668])"
--0.18868567232805821821
-print "$(fy[668])"
--0.54335927665808547715
-print "$(fz[668])"
-0.16875987449095969373
-info system
-info system
-print "$(fx[669])"
-3.836772027819289832
-print "$(fy[669])"
--8.22445948062061305
-print "$(fz[669])"
--3.0164346708949394404
-info system
-info system
-print "$(fx[670])"
-0.37820327291224120625
-print "$(fy[670])"
-0.89189583633702584908
-print "$(fz[670])"
--0.88940850860546816214
-info system
-info system
-print "$(fx[671])"
-0.91649134907912421788
-print "$(fy[671])"
-0.70255928646983334396
-print "$(fz[671])"
-6.650689408679564707
-info system
-info system
-print "$(fx[672])"
-0.21529903503129568798
-print "$(fy[672])"
-2.7400547170916986772
-print "$(fz[672])"
-1.7849823424653470383
-info system
-info system
-print "$(fx[673])"
-0.077900994431194206524
-print "$(fy[673])"
-1.0018915953684612852
-print "$(fz[673])"
-0.67212562899176853115
-info system
-info system
-print "$(fx[674])"
-1.6502324317462075953
-print "$(fy[674])"
--0.51671706842871811816
-print "$(fz[674])"
-0.030079750914483206758
-info system
-info system
-print "$(fx[675])"
-5.8526123689470548328
-print "$(fy[675])"
-9.389788523705432155
-print "$(fz[675])"
--9.1678096331235732208
-info system
-info system
-print "$(fx[676])"
--4.0596111799387424313
-print "$(fy[676])"
--2.633147918189679082
-print "$(fz[676])"
-0.94265767260788824178
-info system
-info system
-print "$(fx[677])"
-12.480136135171836287
-print "$(fy[677])"
-8.2234125229151899816
-print "$(fz[677])"
--1.8462415051684222256
-info system
-info system
-print "$(fx[678])"
--2.7952926286201624784
-print "$(fy[678])"
--0.80183887478156368189
-print "$(fz[678])"
--0.48675203044345466408
-info system
-info system
-print "$(fx[679])"
-10.224070953708197962
-print "$(fy[679])"
--1.2423266012126592539
-print "$(fz[679])"
--10.414408327483258176
-info system
-info system
-print "$(fx[680])"
--3.3950926781716983527
-print "$(fy[680])"
--1.1037904759496215412
-print "$(fz[680])"
--0.76410221289698920799
-info system
-info system
-print "$(fx[681])"
--2.9011038478268900143
-print "$(fy[681])"
--6.880969062783806045
-print "$(fz[681])"
-5.3625037966807935774
-info system
-info system
-print "$(fx[682])"
-1.0089341774160129894
-print "$(fy[682])"
-4.8481265772335051523
-print "$(fz[682])"
-3.2372648232604368523
-info system
-info system
-print "$(fx[683])"
-0.93656279154075416926
-print "$(fy[683])"
-0.82501787840333773438
-print "$(fz[683])"
-1.8876230799946913663
-info system
-info system
-print "$(fx[684])"
--14.38763487003824082
-print "$(fy[684])"
--13.084079999215447287
-print "$(fz[684])"
--11.841633069796504429
-info system
-info system
-print "$(fx[685])"
--3.1850994908321608179
-print "$(fy[685])"
-5.5760587884334906761
-print "$(fz[685])"
-0.46485827581191924152
-info system
-info system
-print "$(fx[686])"
--0.49926145950229067205
-print "$(fy[686])"
--2.8056889790937020734
-print "$(fz[686])"
-2.9996805869149296697
-info system
-info system
-print "$(fx[687])"
-3.6765034258196482853
-print "$(fy[687])"
-4.5546564413600645338
-print "$(fz[687])"
--1.1114238553075428406
-info system
-info system
-print "$(fx[688])"
-1.5504554801171983591
-print "$(fy[688])"
--2.5972864710990180015
-print "$(fz[688])"
-3.1221708490591302265
-info system
-info system
-print "$(fx[689])"
-0.2203122670197036892
-print "$(fy[689])"
--11.501285381724851931
-print "$(fz[689])"
-9.8498541606865686049
-info system
-info system
-print "$(fx[690])"
--6.0321503651268741919
-print "$(fy[690])"
--4.6910890787285186576
-print "$(fz[690])"
--5.1493297423374873034
-info system
-info system
-print "$(fx[691])"
-14.923942282501419854
-print "$(fy[691])"
-23.982416974558915967
-print "$(fz[691])"
-4.5022381174664358738
-info system
-info system
-print "$(fx[692])"
--0.68588239064211420359
-print "$(fy[692])"
--1.545421639185017515
-print "$(fz[692])"
--2.7578854282807192533
-info system
-info system
-print "$(fx[693])"
--10.333105518939674994
-print "$(fy[693])"
--1.764478457426434943
-print "$(fz[693])"
--5.4798711962219570637
-info system
-info system
-print "$(fx[694])"
-1.1040287074802841438
-print "$(fy[694])"
-1.9249247058990031078
-print "$(fz[694])"
--0.38151974482226558294
-info system
-info system
-print "$(fx[695])"
--3.2203946946423798181
-print "$(fy[695])"
--0.74001276518254366366
-print "$(fz[695])"
--2.2796862829825075281
-info system
-info system
-print "$(fx[696])"
-4.2149159921723828859
-print "$(fy[696])"
--6.409573430970212371
-print "$(fz[696])"
-2.3665533477113971372
-info system
-info system
-print "$(fx[697])"
-15.320495026049362863
-print "$(fy[697])"
--1.3212886469235929354
-print "$(fz[697])"
-4.9942779331124311781
-info system
-info system
-print "$(fx[698])"
--3.1895031626786964907
-print "$(fy[698])"
--0.56330254995451023436
-print "$(fz[698])"
-1.3343432637857144396
-info system
-info system
-print "$(fx[699])"
--0.61644190539862442346
-print "$(fy[699])"
--7.6435306509548155418
-print "$(fz[699])"
-5.6058271383431401702
-info system
-info system
-print "$(fx[700])"
-1.1263906136042294293
-print "$(fy[700])"
-0.78313870603747004484
-print "$(fz[700])"
--0.87107245251826637134
-info system
-info system
-print "$(fx[701])"
-0.16963356768486481663
-print "$(fy[701])"
-5.6065125228991616879
-print "$(fz[701])"
--2.305669239824040595
-info system
-info system
-print "$(fx[702])"
--0.43744968496914055089
-print "$(fy[702])"
-0.87836693350963157556
-print "$(fz[702])"
-0.47824978222829839236
-info system
-info system
-print "$(fx[703])"
-0.82632266991478886542
-print "$(fy[703])"
--0.80962959976189252664
-print "$(fz[703])"
--0.13208279485112545126
-info system
-info system
-print "$(fx[704])"
-0.14583757687986520502
-print "$(fy[704])"
-2.1560616291384877563
-print "$(fz[704])"
--1.4555564949522419305
-info system
-info system
-print "$(fx[705])"
-1.1799822946089197906
-print "$(fy[705])"
--1.7872628244325976521
-print "$(fz[705])"
--5.4794748009494629315
-info system
-info system
-print "$(fx[706])"
--5.2647434063037668039
-print "$(fy[706])"
--2.98290566269848334
-print "$(fz[706])"
-6.0841167297514155976
-info system
-info system
-print "$(fx[707])"
-0.87434347886263097394
-print "$(fy[707])"
--3.4497288562008772139
-print "$(fz[707])"
-3.1189586640003614804
-info system
-info system
-print "$(fx[708])"
--0.98658267150975553772
-print "$(fy[708])"
-1.1996585679606805996
-print "$(fz[708])"
-0.98383992685565802017
-info system
-info system
-print "$(fx[709])"
-7.4466092921157116535
-print "$(fy[709])"
--4.1654147608111484757
-print "$(fz[709])"
-4.8672089699977867383
-info system
-info system
-print "$(fx[710])"
--0.59928374872284206898
-print "$(fy[710])"
-4.858799864567732385
-print "$(fz[710])"
--3.1643102280047581409
-info system
-info system
-print "$(fx[711])"
--2.8372555319117185313
-print "$(fy[711])"
--2.9810859523661203951
-print "$(fz[711])"
--2.5497393465088928899
-info system
-info system
-print "$(fx[712])"
-0.20992891734989693742
-print "$(fy[712])"
-1.1978081933550743798
-print "$(fz[712])"
--0.10463217197986066087
-info system
-info system
-print "$(fx[713])"
--3.3217650816795711854
-print "$(fy[713])"
--0.94640290093686929573
-print "$(fz[713])"
-1.6793270155584090197
-info system
-info system
-print "$(fx[714])"
--5.2703841986487702798
-print "$(fy[714])"
--6.2203248195365956619
-print "$(fz[714])"
-3.2691701583544654497
-info system
-info system
-print "$(fx[715])"
-3.6473111941293026028
-print "$(fy[715])"
-10.743625069026942143
-print "$(fz[715])"
--14.758499014381975201
-info system
-info system
-print "$(fx[716])"
--0.3943484692571715966
-print "$(fy[716])"
-0.43137783337694191044
-print "$(fz[716])"
-0.68194773938445774064
-info system
-info system
-print "$(fx[717])"
-0.58498167906518538928
-print "$(fy[717])"
--1.8711070914625975714
-print "$(fz[717])"
-3.5663793937398313716
-info system
-info system
-print "$(fx[718])"
--1.0386136093595836893
-print "$(fy[718])"
--1.4803493124326092545
-print "$(fz[718])"
--0.39086138656649016543
-info system
-info system
-print "$(fx[719])"
--0.8966146178631895225
-print "$(fy[719])"
--7.1756660494435902109
-print "$(fz[719])"
--9.5268411127034742236
-info system
-info system
-print "$(fx[720])"
--2.217561887405612886
-print "$(fy[720])"
-10.786399553254815586
-print "$(fz[720])"
-11.048091713672935299
-info system
-info system
-print "$(fx[721])"
-0.089581939067703758584
-print "$(fy[721])"
-16.333164257077019244
-print "$(fz[721])"
-13.669847830918067544
-info system
-info system
-print "$(fx[722])"
--2.8137205496247585934
-print "$(fy[722])"
--1.4765461059412881006
-print "$(fz[722])"
--1.1529206911512828171
-info system
-info system
-print "$(fx[723])"
-0.57000728422645363658
-print "$(fy[723])"
--9.9171694101317786618
-print "$(fz[723])"
--31.729459359591412948
-info system
-info system
-print "$(fx[724])"
--2.4567965851974666869
-print "$(fy[724])"
--2.7120023328984257383
-print "$(fz[724])"
-3.6502050271163288819
-info system
-info system
-print "$(fx[725])"
-1.3374700343666876545
-print "$(fy[725])"
-12.486117692524963729
-print "$(fz[725])"
-1.2048485019175647626
-info system
-info system
-print "$(fx[726])"
--1.3596693299411741762
-print "$(fy[726])"
--1.1805710568321945431
-print "$(fz[726])"
--2.3046360797632221562
-info system
-info system
-print "$(fx[727])"
--1.5648738151999286305
-print "$(fy[727])"
--4.4092827906178913011
-print "$(fz[727])"
--0.61490509165020890148
-info system
-info system
-print "$(fx[728])"
--0.48595571870964215933
-print "$(fy[728])"
--9.6099742791266713482
-print "$(fz[728])"
-4.1304496056634105727
-info system
-info system
-print "$(fx[729])"
-1.4388106029850418199
-print "$(fy[729])"
-4.0170084501794525167
-print "$(fz[729])"
-0.16669279671097769757
-info system
-info system
-print "$(fx[730])"
-1.7181932300897313493
-print "$(fy[730])"
-5.460648486625871989
-print "$(fz[730])"
--4.8590292821374170273
-info system
-info system
-print "$(fx[731])"
--0.69724120148874335623
-print "$(fy[731])"
--0.28008111557961939964
-print "$(fz[731])"
-2.2544009495491539319
-info system
-info system
-print "$(fx[732])"
--2.100183031953066326
-print "$(fy[732])"
--0.53130774361997135102
-print "$(fz[732])"
-0.49215274366529965233
-info system
-info system
-print "$(fx[733])"
--1.5123615433786143925
-print "$(fy[733])"
--1.4136844059287483333
-print "$(fz[733])"
-0.99387081251620013056
-info system
-info system
-print "$(fx[734])"
-2.8352953180548827739
-print "$(fy[734])"
-0.71602216251549144488
-print "$(fz[734])"
-3.1768002412610232277
-info system
-info system
-print "$(fx[735])"
-1.1247753023292790253
-print "$(fy[735])"
--1.2011677591848486379
-print "$(fz[735])"
-5.2712287726739228688
-info system
-info system
-print "$(fx[736])"
-1.2995057943408656609
-print "$(fy[736])"
--0.41511663407765664324
-print "$(fz[736])"
--1.2048897430652474316
-info system
-info system
-print "$(fx[737])"
-0.58171438553596754861
-print "$(fy[737])"
--0.68470895064977144173
-print "$(fz[737])"
-0.36108434314739429327
-info system
-info system
-print "$(fx[738])"
--10.990807471378673199
-print "$(fy[738])"
-3.7633917023922673906
-print "$(fz[738])"
-5.3785141844931159127
-info system
-info system
-print "$(fx[739])"
-3.0060661835882207527
-print "$(fy[739])"
-9.4748418953789368402
-print "$(fz[739])"
--1.4395015943159643612
-info system
-info system
-print "$(fx[740])"
-0.39744769662872714289
-print "$(fy[740])"
--5.7566253038853734125
-print "$(fz[740])"
--3.5573781876450478734
-info system
-info system
-print "$(fx[741])"
-13.813632484375235165
-print "$(fy[741])"
-2.4564173584949986484
-print "$(fz[741])"
--20.328831728613650398
-info system
-info system
-print "$(fx[742])"
--1.2604439679953400866
-print "$(fy[742])"
--2.7423031284424528309
-print "$(fz[742])"
--0.11131618457056230431
-info system
-info system
-print "$(fx[743])"
--4.6742362183855190594
-print "$(fy[743])"
-3.9597726602525180617
-print "$(fz[743])"
-6.4570216857902371643
-info system
-info system
-print "$(fx[744])"
--6.5031610075994175091
-print "$(fy[744])"
-8.3655984766467010871
-print "$(fz[744])"
--0.12071460115665892665
-info system
-info system
-print "$(fx[745])"
-3.5949454849018449565
-print "$(fy[745])"
-3.1656760239325363315
-print "$(fz[745])"
--2.3570592838310768791
-info system
-info system
-print "$(fx[746])"
--1.6857688479758732303
-print "$(fy[746])"
--6.7970475658136724206
-print "$(fz[746])"
-3.7513503954324933787
-info system
-info system
-print "$(fx[747])"
--1.650289521437484197
-print "$(fy[747])"
--8.3158948067846605312
-print "$(fz[747])"
-14.816222187374403774
-info system
-info system
-print "$(fx[748])"
--0.99155240543850697854
-print "$(fy[748])"
-4.3982992875839430624
-print "$(fz[748])"
--7.3990882514739064746
-info system
-info system
-print "$(fx[749])"
--2.9086802178688517806
-print "$(fy[749])"
-2.9498721909760505788
-print "$(fz[749])"
-2.631593585327716589
-info system
-info system
-print "$(fx[750])"
-8.4764187808681406011
-print "$(fy[750])"
--12.280528119810993459
-print "$(fz[750])"
-23.709225623637902203
-info system
-info system
-print "$(fx[751])"
--3.6902928209009306926
-print "$(fy[751])"
--0.72998137946136876231
-print "$(fz[751])"
--1.8408570259761694032
-info system
-info system
-print "$(fx[752])"
--7.0132239372954190415
-print "$(fy[752])"
-3.4194495574399219606
-print "$(fz[752])"
--9.5435527817023722008
-info system
-info system
-print "$(fx[753])"
-18.610166198598253828
-print "$(fy[753])"
-7.9208300402688216479
-print "$(fz[753])"
--1.6240323920028489901
-info system
-info system
-print "$(fx[754])"
--2.7536765212236442579
-print "$(fy[754])"
-0.34540475645240076297
-print "$(fz[754])"
--3.6898217749448898317
-info system
-info system
-print "$(fx[755])"
-2.0445566717414376257
-print "$(fy[755])"
-0.78126334529299901188
-print "$(fz[755])"
-2.6287771130598072133
-info system
-info system
-print "$(fx[756])"
--8.7508216903838160761
-print "$(fy[756])"
--7.141183515525479919
-print "$(fz[756])"
-8.9135668827873359987
-info system
-info system
-print "$(fx[757])"
--4.0097999827811712237
-print "$(fy[757])"
-3.2554590659965967347
-print "$(fz[757])"
-0.81960026382331974126
-info system
-info system
-print "$(fx[758])"
-3.2890712540562279109
-print "$(fy[758])"
--13.4139226375547711
-print "$(fz[758])"
-3.0624084616318665297
-info system
-info system
-print "$(fx[759])"
--1.770965736958220349
-print "$(fy[759])"
-2.7064774941907137062
-print "$(fz[759])"
--4.3976483084368505061
-info system
-info system
-print "$(fx[760])"
-4.0498180976951188015
-print "$(fy[760])"
-2.9806005102192418832
-print "$(fz[760])"
--4.9477653648412145415
-info system
-info system
-print "$(fx[761])"
-8.8726036984398319873
-print "$(fy[761])"
-9.703740170749117766
-print "$(fz[761])"
-7.3325883034261929438
-info system
-info system
-print "$(fx[762])"
--7.4385373562726906371
-print "$(fy[762])"
--3.3338363339097285554
-print "$(fz[762])"
--2.7639433702431035478
-info system
-info system
-print "$(fx[763])"
-0.3774060775615024621
-print "$(fy[763])"
-1.2018708472684740407
-print "$(fz[763])"
--4.9325024694457413332
-info system
-info system
-print "$(fx[764])"
--0.94445345720974493986
-print "$(fy[764])"
--1.8605023929341135691
-print "$(fz[764])"
--0.7986819749551805625
-info system
-info system
-print "$(fx[765])"
-1.8716141711615374987
-print "$(fy[765])"
--0.90265027955032217655
-print "$(fz[765])"
-4.3992194933279105129
-info system
-info system
-print "$(fx[766])"
--3.6987723077065197685
-print "$(fy[766])"
-1.1843177897517240815
-print "$(fz[766])"
--3.4440254497472855277
-info system
-info system
-print "$(fx[767])"
-5.0428802432697645841
-print "$(fy[767])"
--0.46149428687221094592
-print "$(fz[767])"
--5.265460076163437364
-info system
-info system
-print "$(fx[768])"
--1.5505460103815031925
-print "$(fy[768])"
-0.036461424033964684455
-print "$(fz[768])"
--3.5497819309639955243
-info system
-info system
-print "$(fx[769])"
--0.30901727435070103223
-print "$(fy[769])"
-1.1764748057014111637
-print "$(fz[769])"
--1.4891147933532935532
-info system
-info system
-print "$(fx[770])"
--2.352188939029797865
-print "$(fy[770])"
-2.5060290905140916173
-print "$(fz[770])"
--0.23902307839084160901
-info system
-info system
-print "$(fx[771])"
-2.9103325997980196149
-print "$(fy[771])"
--14.476965000100932457
-print "$(fz[771])"
-4.3227802725839268305
-info system
-info system
-print "$(fx[772])"
-9.421252483548940404
-print "$(fy[772])"
--0.90153354690515064007
-print "$(fz[772])"
--3.4398008617971602696
-info system
-info system
-print "$(fx[773])"
--2.0211027457557109166
-print "$(fy[773])"
-13.208401644672724373
-print "$(fz[773])"
--1.7532187015607034741
-info system
-info system
-print "$(fx[774])"
--1.536554338879263959
-print "$(fy[774])"
-0.69841697743126629483
-print "$(fz[774])"
--2.5404502764485870081
-info system
-info system
-print "$(fx[775])"
--7.5076799880343241256
-print "$(fy[775])"
--4.0209782219461871478
-print "$(fz[775])"
-26.806749981896597745
-info system
-info system
-print "$(fx[776])"
-2.779863866464486577
-print "$(fy[776])"
-5.005411816646968326
-print "$(fz[776])"
--6.4088148146737209387
-info system
-info system
-print "$(fx[777])"
-12.780701951752154955
-print "$(fy[777])"
--24.160380637467554266
-print "$(fz[777])"
--4.4753564957979588002
-info system
-info system
-print "$(fx[778])"
--0.67303574043663838555
-print "$(fy[778])"
-7.910940756495850934
-print "$(fz[778])"
-1.554885190119865479
-info system
-info system
-print "$(fx[779])"
--1.6021248666215941459
-print "$(fy[779])"
--2.9031022482700294951
-print "$(fz[779])"
-0.45015199128129257389
-info system
-info system
-print "$(fx[780])"
--9.7394956029573283018
-print "$(fy[780])"
-3.0455359007634807966
-print "$(fz[780])"
-1.0589810258003089505
-info system
-info system
-print "$(fx[781])"
-16.964854554008820031
-print "$(fy[781])"
-4.6030355666316724594
-print "$(fz[781])"
--3.5041459886892174502
-info system
-info system
-print "$(fx[782])"
--10.068646917981366684
-print "$(fy[782])"
--2.2020835436148726849
-print "$(fz[782])"
-3.1483912081644276348
-info system
-info system
-print "$(fx[783])"
-1.292861355573962312
-print "$(fy[783])"
--0.28050764983460985125
-print "$(fz[783])"
-1.6559901169453641323
-info system
-info system
-print "$(fx[784])"
--0.23710116255595042878
-print "$(fy[784])"
-1.4309985315114353011
-print "$(fz[784])"
--1.5978785071987959832
-info system
-info system
-print "$(fx[785])"
-13.644506131531583648
-print "$(fy[785])"
--9.1125677948651517823
-print "$(fz[785])"
-21.413714290872597701
-info system
-info system
-print "$(fx[786])"
--10.492944087813597775
-print "$(fy[786])"
-8.9598868900698640516
-print "$(fz[786])"
--21.668414828955473439
-info system
-info system
-print "$(fx[787])"
--1.4092658476485582231
-print "$(fy[787])"
--2.6092885477719405252
-print "$(fz[787])"
-0.6408043636194979964
-info system
-info system
-print "$(fx[788])"
-18.403347439307680133
-print "$(fy[788])"
-11.255472256709134982
-print "$(fz[788])"
--4.5601061867068173328
-info system
-info system
-print "$(fx[789])"
--1.5358764898803221044
-print "$(fy[789])"
--2.2023969133455398861
-print "$(fz[789])"
-1.8086632575851500082
-info system
-info system
-print "$(fx[790])"
--23.788385276026112081
-print "$(fy[790])"
-10.868352708691688235
-print "$(fz[790])"
--17.712697245264639179
-info system
-info system
-print "$(fx[791])"
-1.288293858897118449
-print "$(fy[791])"
--4.7474212179970125547
-print "$(fz[791])"
-2.6456288939142926786
-info system
-info system
-print "$(fx[792])"
--0.41688362695381342427
-print "$(fy[792])"
-1.364608134791500671
-print "$(fz[792])"
-8.8474984521583373009
-info system
-info system
-print "$(fx[793])"
-1.0667159553614584677
-print "$(fy[793])"
--0.78096871944012180577
-print "$(fz[793])"
-1.5109077362323526383
-info system
-info system
-print "$(fx[794])"
--3.9202756545522357001
-print "$(fy[794])"
--7.856956570233591286
-print "$(fz[794])"
-6.7768804230108088404
-info system
-info system
-print "$(fx[795])"
--7.3264258520397209651
-print "$(fy[795])"
--10.580440842208769681
-print "$(fz[795])"
--12.730580317746470698
-info system
-info system
-print "$(fx[796])"
-5.4429271114845683144
-print "$(fy[796])"
-6.9150814941867375651
-print "$(fz[796])"
--14.084543319573564091
-info system
-info system
-print "$(fx[797])"
-4.907359621540782868
-print "$(fy[797])"
--4.199354916772594315
-print "$(fz[797])"
--0.96511908177587213409
-info system
-info system
-print "$(fx[798])"
-2.7306977295058172395
-print "$(fy[798])"
--0.99915763063709750469
-print "$(fz[798])"
--3.3202327846417714063
-info system
-info system
-print "$(fx[799])"
--0.47891730949180905119
-print "$(fy[799])"
-13.724676992530698172
-print "$(fz[799])"
-23.729250818332957351
-info system
-info system
-print "$(fx[800])"
--4.9138999715511211264
-print "$(fy[800])"
--9.1122239099380983873
-print "$(fz[800])"
-1.281922543687605387
-info system
-info system
-print "$(fx[801])"
--3.9902842067649739732
-print "$(fy[801])"
-4.5014710244876718903
-print "$(fz[801])"
-5.402554476716602494
-info system
-info system
-print "$(fx[802])"
-0.26464010105102614423
-print "$(fy[802])"
-2.827010716153552039
-print "$(fz[802])"
--1.3246050436319309895
-info system
-info system
-print "$(fx[803])"
--0.41015253702465936936
-print "$(fy[803])"
--2.6344333789921638989
-print "$(fz[803])"
--4.6455404595978277982
-info system
-info system
-print "$(fx[804])"
-11.728724600493507069
-print "$(fy[804])"
-3.1471457419581017056
-print "$(fz[804])"
--18.578753387019126819
-info system
-info system
-print "$(fx[805])"
-0.99517659944147640605
-print "$(fy[805])"
--4.0074566344093272008
-print "$(fz[805])"
-4.0179367137242349983
-info system
-info system
-print "$(fx[806])"
--0.85335963032197037492
-print "$(fy[806])"
--0.57636188332237126009
-print "$(fz[806])"
-3.4514718724159494379
-info system
-info system
-print "$(fx[807])"
--21.155620676680783276
-print "$(fy[807])"
--14.339042793625708327
-print "$(fz[807])"
-27.715686432700238129
-info system
-info system
-print "$(fx[808])"
-4.4482900200874588847
-print "$(fy[808])"
-2.590987307969798259
-print "$(fz[808])"
-3.8027372471743237092
-info system
-info system
-print "$(fx[809])"
-1.1581429137536534135
-print "$(fy[809])"
--0.70699773533762799715
-print "$(fz[809])"
--2.249617542665243608
-info system
-info system
-print "$(fx[810])"
-7.1050121540345783089
-print "$(fy[810])"
-7.1586903103310550733
-print "$(fz[810])"
--2.9876963150966857619
-info system
-info system
-print "$(fx[811])"
-1.9965352445770283563
-print "$(fy[811])"
--0.35537108223442887001
-print "$(fz[811])"
-0.53410431631833121813
-info system
-info system
-print "$(fx[812])"
-1.6608405273491104737
-print "$(fy[812])"
-2.8127910274830911774
-print "$(fz[812])"
-0.16918426159025251598
-info system
-info system
-print "$(fx[813])"
-4.6670223007181412811
-print "$(fy[813])"
-3.1755045337579170805
-print "$(fz[813])"
--12.92755368895926793
-info system
-info system
-print "$(fx[814])"
--2.3776889091215229755
-print "$(fy[814])"
-1.3266708090353795946
-print "$(fz[814])"
--1.7810589104551697304
-info system
-info system
-print "$(fx[815])"
--1.7697972137553241723
-print "$(fy[815])"
--4.1555798848802911749
-print "$(fz[815])"
--4.0892243914988677389
-info system
-info system
-print "$(fx[816])"
-0.50967853735554413674
-print "$(fy[816])"
--5.0213723262564560201
-print "$(fz[816])"
--0.89967896279168080298
-info system
-info system
-print "$(fx[817])"
--9.4810389163943291635
-print "$(fy[817])"
--7.8254912575912332073
-print "$(fz[817])"
--0.29707331429644440179
-info system
-info system
-print "$(fx[818])"
-2.8927924071094306413
-print "$(fy[818])"
--8.0746323629854952486
-print "$(fz[818])"
--5.3307250059387385477
-info system
-info system
-print "$(fx[819])"
-8.2905962305862015427
-print "$(fy[819])"
-9.8572911174035677817
-print "$(fz[819])"
--5.8691991894491826187
-info system
-info system
-print "$(fx[820])"
-0.22483955909708702725
-print "$(fy[820])"
-0.87364119052697220003
-print "$(fz[820])"
--2.2051286771548888055
-info system
-info system
-print "$(fx[821])"
-3.0342818078905557933
-print "$(fy[821])"
--4.5762448164070077539
-print "$(fz[821])"
-7.745146701564332048
-info system
-info system
-print "$(fx[822])"
-4.1416951550237968149
-print "$(fy[822])"
--0.35833016316531252077
-print "$(fz[822])"
-1.6207770429357459818
-info system
-info system
-print "$(fx[823])"
-4.1987135219377371698
-print "$(fy[823])"
--0.12303246659219699288
-print "$(fz[823])"
--2.5829669021216496994
-info system
-info system
-print "$(fx[824])"
--2.9381004452062673415
-print "$(fy[824])"
--2.2949646465942823426
-print "$(fz[824])"
--0.62411645367260426553
-info system
-info system
-print "$(fx[825])"
--0.88857149033208338018
-print "$(fy[825])"
-1.577291406907850968
-print "$(fz[825])"
--1.2654508401656814343
-info system
-info system
-print "$(fx[826])"
--2.4251710695238433146
-print "$(fy[826])"
-0.90760665939545059899
-print "$(fz[826])"
--6.3186203611699678362
-info system
-info system
-print "$(fx[827])"
-2.9499940467610814565
-print "$(fy[827])"
-2.2516070806329655518
-print "$(fz[827])"
-1.1700120121824011399
-info system
-info system
-print "$(fx[828])"
--3.7930105990649956027
-print "$(fy[828])"
-0.017182123042810443225
-print "$(fz[828])"
-2.700755873876130142
-info system
-info system
-print "$(fx[829])"
-7.6866426013533288852
-print "$(fy[829])"
--12.162644086610637117
-print "$(fz[829])"
-19.50018075806738338
-info system
-info system
-print "$(fx[830])"
--11.046954170488778146
-print "$(fy[830])"
-15.307679972685948044
-print "$(fz[830])"
--8.7666252329750786743
-info system
-info system
-print "$(fx[831])"
-5.1573008025740945115
-print "$(fy[831])"
-2.9095081963821072257
-print "$(fz[831])"
-13.785359589714916595
-info system
-info system
-print "$(fx[832])"
-1.9895685644275076243
-print "$(fy[832])"
-4.1649558794946308637
-print "$(fz[832])"
--5.7391439860072628321
-info system
-info system
-print "$(fx[833])"
--3.5005215701814185181
-print "$(fy[833])"
--5.3179839698896937961
-print "$(fz[833])"
--2.6558053812234696522
-info system
-info system
-print "$(fx[834])"
--16.015798346656652029
-print "$(fy[834])"
-1.2753520277070116151
-print "$(fz[834])"
--3.098486250850653434
-info system
-info system
-print "$(fx[835])"
-3.6463205174386672525
-print "$(fy[835])"
--4.3296452986904210292
-print "$(fz[835])"
-1.1676402389336082432
-info system
-info system
-print "$(fx[836])"
-8.4247554464232212723
-print "$(fy[836])"
--4.3378139282571925861
-print "$(fz[836])"
--0.12190447851894667397
-info system
-info system
-print "$(fx[837])"
--5.0646080506754636019
-print "$(fy[837])"
-3.8194941650718492454
-print "$(fz[837])"
-0.56778608467652935676
-info system
-info system
-print "$(fx[838])"
-12.466314972677491113
-print "$(fy[838])"
-9.5628200048513054554
-print "$(fz[838])"
-13.44524931389834066
-info system
-info system
-print "$(fx[839])"
--3.3418557236117201192
-print "$(fy[839])"
--0.5777918563738705382
-print "$(fz[839])"
-2.9012121016703402709
-info system
-info system
-print "$(fx[840])"
--3.785626693358815853
-print "$(fy[840])"
-13.883763038070222606
-print "$(fz[840])"
--13.85482483095073114
-info system
-info system
-print "$(fx[841])"
--3.4237473794694532891
-print "$(fy[841])"
-0.97115140887251383273
-print "$(fz[841])"
--2.3103684777589914567
-info system
-info system
-print "$(fx[842])"
--1.3062545223045898268
-print "$(fy[842])"
-0.43368130380014513481
-print "$(fz[842])"
--1.4805875635524683442
-info system
-info system
-print "$(fx[843])"
--12.857305309871094323
-print "$(fy[843])"
--16.489224980477480642
-print "$(fz[843])"
-4.733285926805874233
-info system
-info system
-print "$(fx[844])"
-2.8726412818654019077
-print "$(fy[844])"
-2.5301898311529593677
-print "$(fz[844])"
-1.9023814894387267582
-info system
-info system
-print "$(fx[845])"
--2.3729306108186847268
-print "$(fy[845])"
-2.3462716360740305532
-print "$(fz[845])"
--0.49117164033223853492
-info system
-info system
-print "$(fx[846])"
-0.72347233307594116525
-print "$(fy[846])"
-0.5596490550953467924
-print "$(fz[846])"
-8.6607463183394202133
-info system
-info system
-print "$(fx[847])"
-2.0576349802412208234
-print "$(fy[847])"
--4.7255940981917703425
-print "$(fz[847])"
--8.0159282510598455218
-info system
-info system
-print "$(fx[848])"
--0.36980346633445471127
-print "$(fy[848])"
-3.2381644777207614361
-print "$(fz[848])"
--1.4397968659801863023
-info system
-info system
-print "$(fx[849])"
-0.35223486199356623949
-print "$(fy[849])"
--2.9850901018589959257
-print "$(fz[849])"
--1.2974475195653407678
-info system
-info system
-print "$(fx[850])"
-0.783046906214286631
-print "$(fy[850])"
--2.5201416744777729306
-print "$(fz[850])"
-2.1287432797230958492
-info system
-info system
-print "$(fx[851])"
-2.0324448749595767083
-print "$(fy[851])"
--7.2556931151732966256
-print "$(fz[851])"
--0.52451412307305278482
-info system
-info system
-print "$(fx[852])"
-4.4117908711748485828
-print "$(fy[852])"
-0.86748800343232401744
-print "$(fz[852])"
--0.046172241644292955076
-info system
-info system
-print "$(fx[853])"
-2.0349466570171608204
-print "$(fy[853])"
--1.6991116961623287107
-print "$(fz[853])"
--0.80054650953280859227
-info system
-info system
-print "$(fx[854])"
--0.12449189141542837955
-print "$(fy[854])"
-0.020628253205929758529
-print "$(fz[854])"
-0.72366204528038724497
-info system
-info system
-print "$(fx[855])"
-6.2427991594066627457
-print "$(fy[855])"
--9.9147745275032725942
-print "$(fz[855])"
--5.0748038972629236909
-info system
-info system
-print "$(fx[856])"
--0.99354381995691487539
-print "$(fy[856])"
--2.6037228084032228992
-print "$(fz[856])"
--3.2503181881719123147
-info system
-info system
-print "$(fx[857])"
-3.4848543483704403911
-print "$(fy[857])"
-1.2908565158445257648
-print "$(fz[857])"
-7.0335064164227629746
-info system
-info system
-print "$(fx[858])"
-2.0743116622590949127
-print "$(fy[858])"
--4.1682145977598690223
-print "$(fz[858])"
--2.5392081595781892389
-info system
-info system
-print "$(fx[859])"
-0.31394408870814549672
-print "$(fy[859])"
-1.502797357513355303
-print "$(fz[859])"
-1.7106900157329734125
-info system
-info system
-print "$(fx[860])"
-6.3847985227403025732
-print "$(fy[860])"
-2.1200077302453421702
-print "$(fz[860])"
--2.8557587118543956706
-info system
-info system
-print "$(fx[861])"
--2.374755032476409955
-print "$(fy[861])"
--3.924913664752639253
-print "$(fz[861])"
--10.128844203057450812
-info system
-info system
-print "$(fx[862])"
--8.5412323195298416323
-print "$(fy[862])"
-7.5571698632993085099
-print "$(fz[862])"
--0.26033188137177221133
-info system
-info system
-print "$(fx[863])"
-0.10595987298825759737
-print "$(fy[863])"
-2.2528405011610699304
-print "$(fz[863])"
-2.4502498766060853974
-info system
-info system
-print "$(fx[864])"
--0.44296368382043538325
-print "$(fy[864])"
-2.7772970569142709785
-print "$(fz[864])"
-5.291836582437446701
-info system
-info system
-print "$(fx[865])"
--3.6178803393377529929
-print "$(fy[865])"
--3.3700924709959365622
-print "$(fz[865])"
--6.010708595218368977
-info system
-info system
-print "$(fx[866])"
-0.47998369543778052204
-print "$(fy[866])"
-1.5960612318532998444
-print "$(fz[866])"
-3.8194008674597847985
-info system
-info system
-print "$(fx[867])"
--6.5531608362839586235
-print "$(fy[867])"
--0.88787329245665713717
-print "$(fz[867])"
--3.655284070812552244
-info system
-info system
-print "$(fx[868])"
--0.67199475554637633223
-print "$(fy[868])"
-2.4681793841494998887
-print "$(fz[868])"
-1.4350430544893513218
-info system
-info system
-print "$(fx[869])"
--1.4927615730263403826
-print "$(fy[869])"
-1.40584856954010462
-print "$(fz[869])"
-10.936451476541391159
-info system
-info system
-print "$(fx[870])"
--0.7473169318226515756
-print "$(fy[870])"
--5.7973274862584327494
-print "$(fz[870])"
-2.4035635384736306897
-info system
-info system
-print "$(fx[871])"
-9.899793784618339032
-print "$(fy[871])"
-2.9161915650031344782
-print "$(fz[871])"
--8.7693385792177949156
-info system
-info system
-print "$(fx[872])"
--2.0386520510142682738
-print "$(fy[872])"
-4.6651924164783826754
-print "$(fz[872])"
-0.97306153466354416981
-info system
-info system
-print "$(fx[873])"
-0.21747279266772337469
-print "$(fy[873])"
-1.2088115975196744856
-print "$(fz[873])"
-1.2208594431763895027
-info system
-info system
-print "$(fx[874])"
--5.4347253110928415154
-print "$(fy[874])"
-0.24325214847965626053
-print "$(fz[874])"
-2.9686700392051785791
-info system
-info system
-print "$(fx[875])"
-0.99778585136351272133
-print "$(fy[875])"
--2.5834803919276247974
-print "$(fz[875])"
--0.97682466322621419597
-info system
-info system
-print "$(fx[876])"
-2.7966443799442251006
-print "$(fy[876])"
-1.4757174433070234798
-print "$(fz[876])"
--0.50008851933278020141
-info system
-info system
-print "$(fx[877])"
--0.31461886896976359873
-print "$(fy[877])"
--1.0024758004809277701
-print "$(fz[877])"
-1.9566904433447072087
-info system
-info system
-print "$(fx[878])"
-0.61229272136812096239
-print "$(fy[878])"
--1.1750437545831775576
-print "$(fz[878])"
-0.6478628786039957177
-info system
-info system
-print "$(fx[879])"
-1.7019633040203352436
-print "$(fy[879])"
-2.181919157350978189
-print "$(fz[879])"
-1.4338214377916556064
-info system
-info system
-print "$(fx[880])"
--0.079779135774850518104
-print "$(fy[880])"
-2.4693372484363989017
-print "$(fz[880])"
--5.1390576326396653073
-info system
-info system
-print "$(fx[881])"
-0.8337772530966903739
-print "$(fy[881])"
--1.4051292132617776431
-print "$(fz[881])"
-2.8177110182690672247
-info system
-info system
-print "$(fx[882])"
--1.2848879672408333175
-print "$(fy[882])"
-0.18846010424781042825
-print "$(fz[882])"
-2.0433431773697239286
-info system
-info system
-print "$(fx[883])"
--0.54120027329960174178
-print "$(fy[883])"
--1.3797097463876046852
-print "$(fz[883])"
-1.3174103326796819946
-info system
-info system
-print "$(fx[884])"
--5.1866784703738515461
-print "$(fy[884])"
-4.3584708752816805344
-print "$(fz[884])"
--5.9172937643208864955
-info system
-info system
-print "$(fx[885])"
--7.9497467333954769941
-print "$(fy[885])"
-6.072485236125474195
-print "$(fz[885])"
--8.9758005953508455121
-info system
-info system
-print "$(fx[886])"
-2.7764577903954945626
-print "$(fy[886])"
--3.8341861796794591832
-print "$(fz[886])"
--7.0039738173042813685
-info system
-info system
-print "$(fx[887])"
-2.3193553422812867026
-print "$(fy[887])"
-0.01306479540136618045
-print "$(fz[887])"
-1.1061215477225736503
-info system
-info system
-print "$(fx[888])"
--15.174211507622144879
-print "$(fy[888])"
-0.50175904806602045216
-print "$(fz[888])"
-14.651215199820830648
-info system
-info system
-print "$(fx[889])"
--0.63573239139829262889
-print "$(fy[889])"
-1.5998618227549945559
-print "$(fz[889])"
-3.7869357688439113652
-info system
-info system
-print "$(fx[890])"
--1.6324069020332090396
-print "$(fy[890])"
-4.7456090398270536213
-print "$(fz[890])"
--1.7464854029702090443
-info system
-info system
-print "$(fx[891])"
-4.0561499348896790096
-print "$(fy[891])"
-1.7152589989678359572
-print "$(fz[891])"
-0.1955153983534773654
-info system
-info system
-print "$(fx[892])"
--1.6736640063253152011
-print "$(fy[892])"
--3.5134604159454463357
-print "$(fz[892])"
-0.52917494402621001459
-info system
-info system
-print "$(fx[893])"
-5.9744096207498671447
-print "$(fy[893])"
--6.8035557968396105366
-print "$(fz[893])"
-0.08439397052236423391
-info system
-info system
-print "$(fx[894])"
-2.627510474945196961
-print "$(fy[894])"
-0.026320389676627174019
-print "$(fz[894])"
-2.3371397015861652413
-info system
-info system
-print "$(fx[895])"
--1.7678374630966355863
-print "$(fy[895])"
-1.3564851245750604303
-print "$(fz[895])"
-3.3096668867675567149
-info system
-info system
-print "$(fx[896])"
-0.53044927557006482655
-print "$(fy[896])"
-13.859499389363175936
-print "$(fz[896])"
--1.5135620750067444451
-info system
-info system
-print "$(fx[897])"
-0.78595777994453808191
-print "$(fy[897])"
-3.1379315614879899066
-print "$(fz[897])"
--2.3714286446643777495
-info system
-info system
-print "$(fx[898])"
-0.48783279049298744479
-print "$(fy[898])"
-2.7126987499492787315
-print "$(fz[898])"
--2.4229667713617839553
-info system
-info system
-print "$(fx[899])"
--4.1184945024429309157
-print "$(fy[899])"
--12.958890875823973587
-print "$(fz[899])"
--2.1488510781464476018
-info system
-info system
-print "$(fx[900])"
-0.44936459951047558192
-print "$(fy[900])"
-2.1653097704890207353
-print "$(fz[900])"
-1.6642722268157545962
-info system
-info system
-print "$(fx[901])"
-1.3224606238770137967
-print "$(fy[901])"
-5.8191510060282816141
-print "$(fz[901])"
-1.5432452788413293376
-info system
-info system
-print "$(fx[902])"
--4.8267907897416773011
-print "$(fy[902])"
-10.279268116750165163
-print "$(fz[902])"
--14.044978777648250201
-info system
-info system
-print "$(fx[903])"
-3.1530410612951991212
-print "$(fy[903])"
-0.7637637760941686782
-print "$(fz[903])"
-1.342056581153147965
-info system
-info system
-print "$(fx[904])"
-1.0384406099511502841
-print "$(fy[904])"
--2.2275136511800237571
-print "$(fz[904])"
-2.6057337314340527357
-info system
-info system
-print "$(fx[905])"
-1.8737088053645016839
-print "$(fy[905])"
-8.936521555697941821
-print "$(fz[905])"
-8.3158125872225809871
-info system
-info system
-print "$(fx[906])"
--12.509883522948410217
-print "$(fy[906])"
--0.6525146618314288105
-print "$(fz[906])"
-6.4066570235711317594
-info system
-info system
-print "$(fx[907])"
-0.044305150691406058883
-print "$(fy[907])"
-3.4902069728250615377
-print "$(fz[907])"
--0.37294864077407940961
-info system
-info system
-print "$(fx[908])"
--4.563594704931514201
-print "$(fy[908])"
--8.10503670779298524
-print "$(fz[908])"
--1.3913628784793765636
-info system
-info system
-print "$(fx[909])"
-0.29529922517472528831
-print "$(fy[909])"
--1.4903880118678762834
-print "$(fz[909])"
--2.2990379700815699593
-info system
-info system
-print "$(fx[910])"
--6.4372823139934673975
-print "$(fy[910])"
-7.4970870114286993768
-print "$(fz[910])"
-2.6892024414547868183
-info system
-info system
-print "$(fx[911])"
--2.3415803237706471762
-print "$(fy[911])"
-0.19613836114956356704
-print "$(fz[911])"
-0.017185101399102287179
-info system
-info system
-print "$(fx[912])"
-3.3528351558540867572
-print "$(fy[912])"
--3.9677473242823317889
-print "$(fz[912])"
-1.6010566847416705105
-info system
-info system
-print "$(fx[913])"
-0.94386480596292954282
-print "$(fy[913])"
--3.1166524690703640843
-print "$(fz[913])"
-2.5440354448919624275
-info system
-info system
-print "$(fx[914])"
-1.0534367829396988903
-print "$(fy[914])"
-0.86559491167903090947
-print "$(fz[914])"
--0.48052051418281133133
-info system
-info system
-print "$(fx[915])"
-13.395249681154862031
-print "$(fy[915])"
-3.1276333639454869662
-print "$(fz[915])"
-9.3298868848392917386
-info system
-info system
-print "$(fx[916])"
--1.4430503424875940066
-print "$(fy[916])"
-0.48590611009633460915
-print "$(fz[916])"
--6.0659751297052721952
-info system
-info system
-print "$(fx[917])"
--5.9097895747092819008
-print "$(fy[917])"
--8.2772569559882711587
-print "$(fz[917])"
--2.3586359651110098135
-info system
-info system
-print "$(fx[918])"
--0.061674420867288415327
-print "$(fy[918])"
-18.317288147012465771
-print "$(fz[918])"
--0.49838353817608072038
-info system
-info system
-print "$(fx[919])"
--0.086201302348165587119
-print "$(fy[919])"
-0.012610789479245182454
-print "$(fz[919])"
-1.7433151772376498378
-info system
-info system
-print "$(fx[920])"
-1.0276255513326126856
-print "$(fy[920])"
-2.099911868603006937
-print "$(fz[920])"
--2.3155054415506057808
-info system
-info system
-print "$(fx[921])"
--9.5831851733369592949
-print "$(fy[921])"
--9.0999800886072144124
-print "$(fz[921])"
--2.4715391021383803505
-info system
-info system
-print "$(fx[922])"
--0.29580035659642556212
-print "$(fy[922])"
-0.44273554819778027092
-print "$(fz[922])"
--1.4940255374832136503
-info system
-info system
-print "$(fx[923])"
--2.5953111479055865907
-print "$(fy[923])"
--2.1318096434989706189
-print "$(fz[923])"
-1.8647499064115222733
-info system
-info system
-print "$(fx[924])"
-12.068317959464398115
-print "$(fy[924])"
-1.3278179487573285034
-print "$(fz[924])"
--2.5939108456342454545
-info system
-info system
-print "$(fx[925])"
-0.27313822959675326807
-print "$(fy[925])"
--2.3789706126696206212
-print "$(fz[925])"
--0.5073610341912143662
-info system
-info system
-print "$(fx[926])"
--2.1168850159667211841
-print "$(fy[926])"
-0.4774728423350326767
-print "$(fz[926])"
--0.9496378142650898635
-info system
-info system
-print "$(fx[927])"
--4.3686180477705551795
-print "$(fy[927])"
--2.5437198201951845
-print "$(fz[927])"
--1.6790948506123140049
-info system
-info system
-print "$(fx[928])"
--5.3544004377623082291
-print "$(fy[928])"
-13.490022617189882936
-print "$(fz[928])"
-8.6767668944465885517
-info system
-info system
-print "$(fx[929])"
-8.5295116030076982838
-print "$(fy[929])"
--4.1111973169414914864
-print "$(fz[929])"
--10.120931698345467353
-info system
-info system
-print "$(fx[930])"
-1.425618996145355144
-print "$(fy[930])"
-2.9181785316013431064
-print "$(fz[930])"
--2.2669600371941212025
-info system
-info system
-print "$(fx[931])"
-0.51181192080731663374
-print "$(fy[931])"
--2.8352778845587360834
-print "$(fz[931])"
--2.080814949323102514
-info system
-info system
-print "$(fx[932])"
-2.4482700524192591018
-print "$(fy[932])"
--2.6549667493784894212
-print "$(fz[932])"
-4.6794938572666913146
-info system
-info system
-print "$(fx[933])"
--0.80094730535724023568
-print "$(fy[933])"
-2.1388960759948769663
-print "$(fz[933])"
--0.71147139054978159045
-info system
-info system
-print "$(fx[934])"
--3.1858425357203365991
-print "$(fy[934])"
-4.8895611739689464059
-print "$(fz[934])"
--0.93457130605042648686
-info system
-info system
-print "$(fx[935])"
-1.9723463327647383636
-print "$(fy[935])"
--1.5061901896671519019
-print "$(fz[935])"
-1.6881002691261952631
-info system
-info system
-print "$(fx[936])"
--4.5571308239756822545
-print "$(fy[936])"
-0.17239219289127163948
-print "$(fz[936])"
--1.9949674793495022485
-info system
-info system
-print "$(fx[937])"
-11.734731546526774082
-print "$(fy[937])"
--0.76667218753928945141
-print "$(fz[937])"
--5.4638536316259562753
-info system
-info system
-print "$(fx[938])"
--0.065419311132269425402
-print "$(fy[938])"
-1.87680739135775565
-print "$(fz[938])"
-3.8713547584120053813
-info system
-info system
-print "$(fx[939])"
-0.91633453398627962017
-print "$(fy[939])"
-2.8696568265024460231
-print "$(fz[939])"
-1.0350960288547594867
-info system
-info system
-print "$(fx[940])"
--8.7773315931221720376
-print "$(fy[940])"
-10.378137474848536215
-print "$(fz[940])"
--4.53701666406556825
-info system
-info system
-print "$(fx[941])"
-11.37259151527694101
-print "$(fy[941])"
--6.6423741390377255556
-print "$(fz[941])"
-12.692055260490972657
-info system
-info system
-print "$(fx[942])"
--4.786272387470468459
-print "$(fy[942])"
--2.741049296500267296
-print "$(fz[942])"
--1.2325225844633767025
-info system
-info system
-print "$(fx[943])"
-3.8535260692640913582
-print "$(fy[943])"
--1.636041494029026877
-print "$(fz[943])"
-6.3210466589656322256
-info system
-info system
-print "$(fx[944])"
-5.7763500032832135744
-print "$(fy[944])"
-1.3392638631059359255
-print "$(fz[944])"
--9.7211027997994907679
-info system
-info system
-print "$(fx[945])"
-13.700168593307033404
-print "$(fy[945])"
-2.6732583380516974358
-print "$(fz[945])"
-7.5766663512648930734
-info system
-info system
-print "$(fx[946])"
--0.92974542943195159772
-print "$(fy[946])"
--2.1390624020457340571
-print "$(fz[946])"
--0.87106605422885940992
-info system
-info system
-print "$(fx[947])"
--6.008936402452662584
-print "$(fy[947])"
-9.4958713887076768856
-print "$(fz[947])"
--1.4254858906178085043
-info system
-info system
-print "$(fx[948])"
--2.3953954348710366773
-print "$(fy[948])"
--2.2401774507234795131
-print "$(fz[948])"
-3.7572857143529114765
-info system
-info system
-print "$(fx[949])"
-11.86481936565203732
-print "$(fy[949])"
--13.743542026072150364
-print "$(fz[949])"
-9.6395289175570351148
-info system
-info system
-print "$(fx[950])"
--2.5466408098218882294
-print "$(fy[950])"
--2.3422020659838080903
-print "$(fz[950])"
--2.4799756562600645537
-info system
-info system
-print "$(fx[951])"
--0.87958882693478879222
-print "$(fy[951])"
-0.26009105711644209258
-print "$(fz[951])"
--2.1394043846761547911
-info system
-info system
-print "$(fx[952])"
-0.090960612686251385295
-print "$(fy[952])"
-0.2839805959226854859
-print "$(fz[952])"
--8.3292560807614623997
-info system
-info system
-print "$(fx[953])"
--1.7744535252898292477
-print "$(fy[953])"
--2.0525187650321838895
-print "$(fz[953])"
--1.5025267440850591516
-info system
-info system
-print "$(fx[954])"
--0.9105786471310153285
-print "$(fy[954])"
-0.53919456033079471435
-print "$(fz[954])"
-0.76392451179707154818
-info system
-info system
-print "$(fx[955])"
--12.267759179086747068
-print "$(fy[955])"
--0.84913499863681440871
-print "$(fz[955])"
--2.615432290674712501
-info system
-info system
-print "$(fx[956])"
-1.1508848171397043636
-print "$(fy[956])"
-0.9697434958641828473
-print "$(fz[956])"
--3.6065357727415805478
-info system
-info system
-print "$(fx[957])"
-1.2910210025092763164
-print "$(fy[957])"
--4.1386175260176747415
-print "$(fz[957])"
--1.5409281756311423717
-info system
-info system
-print "$(fx[958])"
-12.202850108516781091
-print "$(fy[958])"
--4.634289381299809385
-print "$(fz[958])"
--7.1236678156760362413
-info system
-info system
-print "$(fx[959])"
--2.2533338370305222575
-print "$(fy[959])"
-0.13249945764311174545
-print "$(fz[959])"
--1.3166457955318218165
-info system
-info system
-print "$(fx[960])"
-1.4136030330816300449
-print "$(fy[960])"
-1.2741722905867558513
-print "$(fz[960])"
--1.7840807822338635713
-info system
-info system
-print "$(fx[961])"
--5.1734009125505444615
-print "$(fy[961])"
-13.305117685208532663
-print "$(fz[961])"
-18.221085545676462658
-info system
-info system
-print "$(fx[962])"
-1.7948258335898321647
-print "$(fy[962])"
--0.37856946701959459656
-print "$(fz[962])"
-0.42655877584973667105
-info system
-info system
-print "$(fx[963])"
--0.15404215481048288972
-print "$(fy[963])"
--5.1635521417078349415
-print "$(fz[963])"
-0.81651509164529600948
-info system
-info system
-print "$(fx[964])"
--4.0793657109505474523
-print "$(fy[964])"
--9.362632344906343107
-print "$(fz[964])"
-0.23276206674221061599
-info system
-info system
-print "$(fx[965])"
--0.0083414372663952462972
-print "$(fy[965])"
-10.443148328939120262
-print "$(fz[965])"
--1.7349155495524519743
-info system
-info system
-print "$(fx[966])"
-2.6752244634474102725
-print "$(fy[966])"
--9.7612459416643169163
-print "$(fz[966])"
--4.4724504788996224391
-info system
-info system
-print "$(fx[967])"
--4.9222699957917788183
-print "$(fy[967])"
--22.26296387645763275
-print "$(fz[967])"
-8.8763674565937371597
-info system
-info system
-print "$(fx[968])"
--0.029738740220237369627
-print "$(fy[968])"
--1.9352601397180402287
-print "$(fz[968])"
-2.516356781950602084
-info system
-info system
-print "$(fx[969])"
-9.7900880172902944309
-print "$(fy[969])"
-1.6496357739275580023
-print "$(fz[969])"
--2.4808730938329937032
-info system
-info system
-print "$(fx[970])"
--1.5067744752916318873
-print "$(fy[970])"
--0.075103288180364657922
-print "$(fz[970])"
-0.6413248282903428743
-info system
-info system
-print "$(fx[971])"
--1.6979965534351255663
-print "$(fy[971])"
--2.6930523277720812558
-print "$(fz[971])"
--3.163276260015984942
-info system
-info system
-print "$(fx[972])"
-5.7462715941374291617
-print "$(fy[972])"
-8.5898425543497936019
-print "$(fz[972])"
-13.509779174031011806
-info system
-info system
-print "$(fx[973])"
-4.7686548132168375957
-print "$(fy[973])"
-6.2774003041896264676
-print "$(fz[973])"
--5.5288339828785098007
-info system
-info system
-print "$(fx[974])"
--3.1752449988488171684
-print "$(fy[974])"
-2.8089749949821452013
-print "$(fz[974])"
--4.1955944447505819639
-info system
-info system
-print "$(fx[975])"
--1.1832813698372239841
-print "$(fy[975])"
--0.72501785051913447688
-print "$(fz[975])"
--5.672378972425827115
-info system
-info system
-print "$(fx[976])"
--21.238365092444837501
-print "$(fy[976])"
--10.042390948594912103
-print "$(fz[976])"
-5.785566392113961065
-info system
-info system
-print "$(fx[977])"
-6.9147586704972701099
-print "$(fy[977])"
--0.30064223499968256714
-print "$(fz[977])"
-2.5578746093453750277
-info system
-info system
-print "$(fx[978])"
--10.713470115653192849
-print "$(fy[978])"
-4.449203862198658932
-print "$(fz[978])"
--5.9036968994333136607
-info system
-info system
-print "$(fx[979])"
-0.636169045865031757
-print "$(fy[979])"
-0.31198603208127628772
-print "$(fz[979])"
-4.6964385638654757571
-info system
-info system
-print "$(fx[980])"
--2.4006782501175103484
-print "$(fy[980])"
--0.39849516557201608569
-print "$(fz[980])"
--0.21412715118092284783
-info system
-info system
-print "$(fx[981])"
--0.040026093858784861368
-print "$(fy[981])"
--0.40550566945360189131
-print "$(fz[981])"
--10.481042817808145173
-info system
-info system
-print "$(fx[982])"
--0.97653331963213529932
-print "$(fy[982])"
--2.8053178273973284895
-print "$(fz[982])"
-1.7011163411632992393
-info system
-info system
-print "$(fx[983])"
-8.2784627589172146145
-print "$(fy[983])"
--8.0310105384413574825
-print "$(fz[983])"
--2.451568806532022915
-info system
-info system
-print "$(fx[984])"
--1.2656052395071906158
-print "$(fy[984])"
--0.52710454129673189883
-print "$(fz[984])"
--3.5519849305929138694
-info system
-info system
-print "$(fx[985])"
-0.45485311269875805529
-print "$(fy[985])"
--1.0708134858687958779
-print "$(fz[985])"
-3.3377590074836755996
-info system
-info system
-print "$(fx[986])"
-0.91480685106495052139
-print "$(fy[986])"
-1.4432984381901139415
-print "$(fz[986])"
-3.616381154922472696
-info system
-info system
-print "$(fx[987])"
-4.102104574648174129
-print "$(fy[987])"
--7.2261843439648458798
-print "$(fz[987])"
-3.5920270381392604975
-info system
-info system
-print "$(fx[988])"
--1.5857588322112166068
-print "$(fy[988])"
-3.5208293815014104489
-print "$(fz[988])"
-1.2824237550021897469
-info system
-info system
-print "$(fx[989])"
--3.4958363915773418285
-print "$(fy[989])"
-2.2161736198058967773
-print "$(fz[989])"
--4.5756892605760919324
-info system
-info system
-print "$(fx[990])"
-1.3788137160567952577
-print "$(fy[990])"
-0.12057490552751873314
-print "$(fz[990])"
--0.33858343138846802578
-info system
-info system
-print "$(fx[991])"
-12.087196802423052944
-print "$(fy[991])"
-21.526958896535223431
-print "$(fz[991])"
--0.039312427886090905993
-info system
-info system
-print "$(fx[992])"
--4.3916346268998456281
-print "$(fy[992])"
--4.6820078923795902526
-print "$(fz[992])"
--7.3896222758899909877
-info system
-info system
-print "$(fx[993])"
-0.34636553902017785944
-print "$(fy[993])"
--13.829017520690262799
-print "$(fz[993])"
-19.715297031092276825
-info system
-info system
-print "$(fx[994])"
-1.9904066277528560391
-print "$(fy[994])"
-0.48567518435231205043
-print "$(fz[994])"
-9.8085432451509468876
-info system
-info system
-print "$(fx[995])"
-15.145273593767683451
-print "$(fy[995])"
--19.748623464694283314
-print "$(fz[995])"
--23.55703069279724815
-info system
-info system
-print "$(fx[996])"
--4.3345791718151627236
-print "$(fy[996])"
--1.1975401617214584959
-print "$(fz[996])"
--5.6918083930640070989
-info system
-info system
-print "$(fx[997])"
-2.6204516014519789735
-print "$(fy[997])"
-7.297352389467893552
-print "$(fz[997])"
-24.036933358763562296
-info system
-info system
-print "$(fx[998])"
-1.9472338742954986568
-print "$(fy[998])"
-1.3754341525507909338
-print "$(fz[998])"
--4.3809614345890297571
-info system
-info system
-print "$(fx[999])"
-1.3352450450805946058
-print "$(fy[999])"
--1.2357608222242317808
-print "$(fz[999])"
--0.12691804349494817394
-info system
-info system
-print "$(fx[1000])"
-3.0987525287670472096
-print "$(fy[1000])"
--4.5229391209691289788
-print "$(fz[1000])"
--11.126400935652423385
-info system
-info system
-print "$(fx[1001])"
-18.533998802528060423
-print "$(fy[1001])"
-0.74262247887329035922
-print "$(fz[1001])"
--5.6375009527425490319
-info system
-info system
-print "$(fx[1002])"
-4.2470296892740755368
-print "$(fy[1002])"
-2.2443782644453409425
-print "$(fz[1002])"
-2.910445571702797718
-info system
-info system
-print "$(fx[1003])"
--4.9610004446075990359
-print "$(fy[1003])"
-0.53438436793738475217
-print "$(fz[1003])"
-6.0568004380661504271
-info system
-info system
-print "$(fx[1004])"
-6.6462386099038273102
-print "$(fy[1004])"
-3.2553097389455589727
-print "$(fz[1004])"
-1.7987780126337820086
-info system
-info system
-print "$(fx[1005])"
--5.8941644292774464375
-print "$(fy[1005])"
-3.5189939002404506674
-print "$(fz[1005])"
-6.4348041071259247659
-info system
-info system
-print "$(fx[1006])"
-1.2139943233024421687
-print "$(fy[1006])"
-1.3313760559386302873
-print "$(fz[1006])"
--1.3775109083565011403
-info system
-info system
-print "$(fx[1007])"
--0.89678047005545225012
-print "$(fy[1007])"
--4.1612700226420873406
-print "$(fz[1007])"
--1.9319904486127679188
-info system
-info system
-print "$(fx[1008])"
--3.3341963704601931262
-print "$(fy[1008])"
--0.55208237303544160923
-print "$(fz[1008])"
-0.022481895933190089443
-info system
-info system
-print "$(fx[1009])"
--4.3695614890617280324
-print "$(fy[1009])"
--8.2316808912879206872
-print "$(fz[1009])"
--19.54904603488125403
-info system
-info system
-print "$(fx[1010])"
--2.1823511800730859278
-print "$(fy[1010])"
-1.6774700182705002405
-print "$(fz[1010])"
-6.3904133064728672053
-info system
-info system
-print "$(fx[1011])"
-2.3634551828995444822
-print "$(fy[1011])"
-9.7339816409029253919
-print "$(fz[1011])"
-9.2454682633885809651
-info system
-info system
-print "$(fx[1012])"
--36.335075352621700517
-print "$(fy[1012])"
-2.9316319604262459642
-print "$(fz[1012])"
--12.647813378724999112
-info system
-info system
-print "$(fx[1013])"
-10.893520155300222996
-print "$(fy[1013])"
--2.78432582673805884
-print "$(fz[1013])"
-3.4079259203371856657
-fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
-timestep 1.0
-fix nvt_sim all nvt temp 300.0 300.0 100.0
-thermo_style custom step
-dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpQ9Ituc/dump.result id x y z vx vy vz
-dump_modify result sort id
-run 50 post no
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Memory usage per processor = 22.9879 Mbytes
-Step 
-       0 
-      50 
-Loop time of 0.478897 on 1 procs for 50 steps with 1013 atoms
-
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
-info dumps
-undump result
-info fixes
-unfix apply_user_force
-unfix nvt_sim
-info system
-info system
-info system
-info system
-fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
-timestep 1.0
-fix nvt_sim all nvt temp 300.0 300.0 100.0
-thermo_style custom step
-dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmp2MlKU3/dump.result id x y z vx vy vz
-dump_modify result sort id
-run 50 post no
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Memory usage per processor = 22.9879 Mbytes
-Step 
-      50 
-     100 
-Loop time of 0.490534 on 1 procs for 50 steps with 1013 atoms
-
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
-info dumps
-undump result
-info fixes
-unfix apply_user_force
-unfix nvt_sim
-info system
-info system
-info system
-info system
-fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
-timestep 1.0
-fix nvt_sim all nvt temp 300.0 300.0 100.0
-thermo_style custom step
-dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmp6YU2wx/dump.result id x y z vx vy vz
-dump_modify result sort id
-run 50 post no
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Memory usage per processor = 22.9879 Mbytes
-Step 
-     100 
-     150 
-Loop time of 0.453755 on 1 procs for 50 steps with 1013 atoms
-
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
-info dumps
-undump result
-info fixes
-unfix apply_user_force
-unfix nvt_sim
-info system
-info system
-info system
-info system
-fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
-timestep 1.0
-fix nvt_sim all nvt temp 300.0 300.0 100.0
-thermo_style custom step
-dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpN10Jsp/dump.result id x y z vx vy vz
-dump_modify result sort id
-run 50 post no
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Memory usage per processor = 22.9879 Mbytes
-Step 
-     150 
-     200 
-Loop time of 0.454817 on 1 procs for 50 steps with 1013 atoms
-
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
-info dumps
-undump result
-info fixes
-unfix apply_user_force
-unfix nvt_sim
-info system
-info system
-info system
-info system
-fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
-timestep 1.0
-fix nvt_sim all nvt temp 300.0 300.0 100.0
-thermo_style custom step
-dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpGUPul_/dump.result id x y z vx vy vz
-dump_modify result sort id
-run 50 post no
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Memory usage per processor = 22.9879 Mbytes
-Step 
-     200 
-     250 
-Loop time of 0.455507 on 1 procs for 50 steps with 1013 atoms
-
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-info fixes
-unfix apply_user_force
-unfix nvt_sim
-info system
-info system
-info system
-info system
-Total wall time: 0:00:39
diff --git a/moldesign/models/amber2lammps.py b/moldesign/models/amber2lammps.py
index 86bf0a5..b812e76 100644
--- a/moldesign/models/amber2lammps.py
+++ b/moldesign/models/amber2lammps.py
@@ -81,9 +81,9 @@ def Write_Lammps(self, filepath):
             L.append(`self.dihedral_types` + ' dihedral types\n')
 	L.append('\n')
         
-        L.append(`self.xlo` + ' ' + `self.xhi` + ' xlo xhi\n')
-        L.append(`self.ylo` + ' ' + `self.yhi` + ' ylo yhi\n')
-        L.append(`self.zlo` + ' ' + `self.zhi` + ' zlo zhi\n\n')
+        L.append(`self.xlo - 50` + ' ' + `self.xhi + 50` + ' xlo xhi\n')
+        L.append(`self.ylo - 50` + ' ' + `self.yhi + 50` + ' ylo yhi\n')
+        L.append(`self.zlo - 50` + ' ' + `self.zhi + 50` + ' zlo zhi\n\n')
 
         if self.atom_types != 0:
             L.append('Masses\n\n')

From ae97b6b9b66e9abdc96f5ec49f9052614823217d Mon Sep 17 00:00:00 2001
From: Dayeong Lee 
Date: Mon, 10 Apr 2017 16:11:44 -0700
Subject: [PATCH 41/45] Revert "Set simulation box larger than atom xlo, xhi,
 ylo, yhi, zlo, zhi coords to ensure that molecule can move around"

This reverts commit bc562c3d97edf2c50aa9485857f3f333796907ff.

Revert "Lammps model and integrator"

This reverts commit 4454121896d3cd9245cdcd0302a3a49f9e1ca3e0.

Format using parmed instead of using amber2lammps.py since it is being maintained
---
 moldesign-examples/Untitled1.ipynb            | 2951 +++---
 moldesign-examples/log.lammps                 | 8340 ++++++++++++++++-
 .... LAMMPS energy model and integrator.ipynb |  150 +
 moldesign/integrators/lammps_integrator.py    |   37 +-
 moldesign/models/amber2lammps.py              |  945 --
 moldesign/models/lammps_model.py              |  251 +-
 6 files changed, 9986 insertions(+), 2688 deletions(-)
 create mode 100644 moldesign/_notebooks/Example 6. LAMMPS energy model and integrator.ipynb
 delete mode 100644 moldesign/models/amber2lammps.py

diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 1cd63b7..cee7884 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -78,7 +78,7 @@
    },
    "outputs": [],
    "source": [
-    "mol = mdt.Molecule(mol.residues[1:10])"
+    "mol = mdt.Molecule(mol.residues[0:5])"
    ]
   },
   {
@@ -95,18 +95,34 @@
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "e3a70a9030a641019e8a13134d68cbfa"
+       "model_id": "cc471eddd41e4dae855a017dc65b681d"
       }
      },
      "metadata": {},
      "output_type": "display_data"
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Done parameterizing\n"
+     ]
     }
    ],
    "source": [
-    "mdmol = mdt.assign_forcefield(mol)"
+    "mdmol = mdt.assign_forcefield(mol)\n",
+    "atom = mdmol.atoms[13]\n",
+    "print \"Done parameterizing\""
    ]
   },
   {
@@ -120,155 +136,92 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "ATOM      1  N   GLU 1   1       7.938  27.442  19.282  0.00  0.00           N  \n",
-      "ATOM      2  H   GLU 1   1       8.552  26.659  19.452  0.00  0.00           H  \n",
-      "ATOM      3  H2  GLU 1   1       8.313  28.256  19.748  0.00  0.00           H  \n",
-      "ATOM      4  H3  GLU 1   1       7.724  27.478  18.296  0.00  0.00           H  \n",
-      "ATOM      5  CA  GLU 1   1       6.670  27.173  19.940  0.00  0.00           C  \n",
-      "ATOM      6  HA  GLU 1   1       6.458  27.950  20.674  0.00  0.00           H  \n",
-      "ATOM      7  CB  GLU 1   1       5.536  27.153  18.905  0.00  0.00           C  \n",
-      "ATOM      8  HB2 GLU 1   1       5.761  26.361  18.191  0.00  0.00           H  \n",
-      "ATOM      9  HB3 GLU 1   1       4.615  26.912  19.436  0.00  0.00           H  \n",
-      "ATOM     10  CG  GLU 1   1       5.362  28.483  18.156  0.00  0.00           C  \n",
-      "ATOM     11  HG2 GLU 1   1       5.025  29.230  18.875  0.00  0.00           H  \n",
-      "ATOM     12  HG3 GLU 1   1       6.343  28.764  17.774  0.00  0.00           H  \n",
-      "ATOM     13  CD  GLU 1   1       4.373  28.407  17.004  0.00  0.00           C  \n",
-      "ATOM     14  OE1 GLU 1   1       3.201  28.052  17.242  0.00  0.00           O  \n",
-      "ATOM     15  OE2 GLU 1   1       4.769  28.715  15.854  0.00  0.00           O  \n",
-      "ATOM     16  C   GLU 1   1       6.745  25.834  20.688  0.00  0.00           C  \n",
-      "ATOM     17  O   GLU 1   1       7.260  24.832  20.172  0.00  0.00           O  \n",
-      "ATOM     18  N   THR 1   2       6.262  25.826  21.924  0.00  0.00           N  \n",
-      "ATOM     19  H   THR 1   2       5.886  26.667  22.339  0.00  0.00           H  \n",
-      "ATOM     20  CA  THR 1   2       6.251  24.597  22.717  0.00  0.00           C  \n",
-      "ATOM     21  HA  THR 1   2       6.835  23.831  22.206  0.00  0.00           H  \n",
-      "ATOM     22  CB  THR 1   2       6.835  24.805  24.111  0.00  0.00           C  \n",
-      "ATOM     23  HB  THR 1   2       6.709  23.889  24.688  0.00  0.00           H  \n",
-      "ATOM     24  CG2 THR 1   2       8.310  25.148  24.024  0.00  0.00           C  \n",
-      "ATOM     25 HG21 THR 1   2       8.437  26.064  23.447  0.00  0.00           H  \n",
-      "ATOM     26 HG22 THR 1   2       8.710  25.293  25.028  0.00  0.00           H  \n",
-      "ATOM     27 HG23 THR 1   2       8.845  24.334  23.535  0.00  0.00           H  \n",
-      "ATOM     28  OG1 THR 1   2       6.134  25.868  24.757  0.00  0.00           O  \n",
-      "ATOM     29  HG1 THR 1   2       6.497  26.004  25.635  0.00  0.00           H  \n",
-      "ATOM     30  C   THR 1   2       4.810  24.135  22.868  0.00  0.00           C  \n",
-      "ATOM     31  O   THR 1   2       3.882  24.944  22.860  0.00  0.00           O  \n",
-      "ATOM     32  N   PHE 1   3       4.627  22.826  23.001  0.00  0.00           N  \n",
-      "ATOM     33  H   PHE 1   3       5.424  22.206  22.999  0.00  0.00           H  \n",
-      "ATOM     34  CA  PHE 1   3       3.301  22.245  23.141  0.00  0.00           C  \n",
-      "ATOM     35  HA  PHE 1   3       2.590  23.004  23.469  0.00  0.00           H  \n",
-      "ATOM     36  CB  PHE 1   3       2.836  21.690  21.793  0.00  0.00           C  \n",
-      "ATOM     37  HB2 PHE 1   3       3.612  21.009  21.444  0.00  0.00           H  \n",
-      "ATOM     38  HB3 PHE 1   3       1.884  21.161  21.842  0.00  0.00           H  \n",
-      "ATOM     39  CG  PHE 1   3       2.686  22.748  20.738  0.00  0.00           C  \n",
-      "ATOM     40  CD1 PHE 1   3       3.776  23.144  19.973  0.00  0.00           C  \n",
-      "ATOM     41  HD1 PHE 1   3       4.728  22.627  20.093  0.00  0.00           H  \n",
-      "ATOM     42  CE1 PHE 1   3       3.661  24.194  19.056  0.00  0.00           C  \n",
-      "ATOM     43  HE1 PHE 1   3       4.522  24.500  18.461  0.00  0.00           H  \n",
-      "ATOM     44  CZ  PHE 1   3       2.441  24.850  18.904  0.00  0.00           C  \n",
-      "ATOM     45  HZ  PHE 1   3       2.349  25.670  18.192  0.00  0.00           H  \n",
-      "ATOM     46  CE2 PHE 1   3       1.339  24.458  19.662  0.00  0.00           C  \n",
-      "ATOM     47  HE2 PHE 1   3       0.381  24.966  19.546  0.00  0.00           H  \n",
-      "ATOM     48  CD2 PHE 1   3       1.467  23.407  20.575  0.00  0.00           C  \n",
-      "ATOM     49  HD2 PHE 1   3       0.609  23.094  21.169  0.00  0.00           H  \n",
-      "ATOM     50  C   PHE 1   3       3.342  21.129  24.166  0.00  0.00           C  \n",
-      "ATOM     51  O   PHE 1   3       4.404  20.554  24.413  0.00  0.00           O  \n",
-      "ATOM     52  N   PRO 1   4       2.195  20.816  24.794  0.00  0.00           N  \n",
-      "ATOM     53  CD  PRO 1   4       0.893  21.496  24.682  0.00  0.00           C  \n",
-      "ATOM     54  HD2 PRO 1   4       0.349  21.124  23.813  0.00  0.00           H  \n",
-      "ATOM     55  HD3 PRO 1   4       1.039  22.572  24.585  0.00  0.00           H  \n",
-      "ATOM     56  CG  PRO 1   4       0.234  21.122  25.978  0.00  0.00           C  \n",
-      "ATOM     57  HG2 PRO 1   4      -0.851  21.183  25.888  0.00  0.00           H  \n",
-      "ATOM     58  HG3 PRO 1   4       0.569  21.778  26.781  0.00  0.00           H  \n",
-      "ATOM     59  CB  PRO 1   4       0.686  19.710  26.216  0.00  0.00           C  \n",
-      "ATOM     60  HB2 PRO 1   4       0.120  19.062  25.547  0.00  0.00           H  \n",
-      "ATOM     61  HB3 PRO 1   4       0.602  19.339  27.238  0.00  0.00           H  \n",
-      "ATOM     62  CA  PRO 1   4       2.151  19.740  25.792  0.00  0.00           C  \n",
-      "ATOM     63  HA  PRO 1   4       2.836  19.980  26.605  0.00  0.00           H  \n",
-      "ATOM     64  C   PRO 1   4       2.559  18.416  25.160  0.00  0.00           C  \n",
-      "ATOM     65  O   PRO 1   4       2.320  18.174  23.964  0.00  0.00           O  \n",
-      "ATOM     66  N   LEU 1   5       3.177  17.567  25.974  0.00  0.00           N  \n",
-      "ATOM     67  H   LEU 1   5       3.384  17.840  26.924  0.00  0.00           H  \n",
-      "ATOM     68  CA  LEU 1   5       3.592  16.251  25.532  0.00  0.00           C  \n",
-      "ATOM     69  HA  LEU 1   5       4.403  16.332  24.808  0.00  0.00           H  \n",
-      "ATOM     70  CB  LEU 1   5       4.090  15.446  26.736  0.00  0.00           C  \n",
-      "ATOM     71  HB2 LEU 1   5       4.997  15.956  27.059  0.00  0.00           H  \n",
-      "ATOM     72  HB3 LEU 1   5       3.341  15.504  27.525  0.00  0.00           H  \n",
-      "ATOM     73  CG  LEU 1   5       4.407  13.981  26.443  0.00  0.00           C  \n",
-      "ATOM     74  HG  LEU 1   5       3.538  13.512  25.982  0.00  0.00           H  \n",
-      "ATOM     75  CD1 LEU 1   5       5.598  13.881  25.499  0.00  0.00           C  \n",
-      "ATOM     76 HD11 LEU 1   5       6.468  14.349  25.960  0.00  0.00           H  \n",
-      "ATOM     77 HD12 LEU 1   5       5.815  12.832  25.297  0.00  0.00           H  \n",
-      "ATOM     78 HD13 LEU 1   5       5.365  14.390  24.564  0.00  0.00           H  \n",
-      "ATOM     79  CD2 LEU 1   5       4.685  13.244  27.755  0.00  0.00           C  \n",
-      "ATOM     80 HD21 LEU 1   5       3.807  13.303  28.398  0.00  0.00           H  \n",
-      "ATOM     81 HD22 LEU 1   5       4.911  12.199  27.544  0.00  0.00           H  \n",
-      "ATOM     82 HD23 LEU 1   5       5.535  13.705  28.258  0.00  0.00           H  \n",
-      "ATOM     83  C   LEU 1   5       2.453  15.499  24.859  0.00  0.00           C  \n",
-      "ATOM     84  O   LEU 1   5       2.630  14.941  23.782  0.00  0.00           O  \n",
-      "ATOM     85  N   ASP 1   6       1.271  15.511  25.470  0.00  0.00           N  \n",
-      "ATOM     86  H   ASP 1   6       1.131  15.967  26.360  0.00  0.00           H  \n",
-      "ATOM     87  CA  ASP 1   6       0.163  14.754  24.900  0.00  0.00           C  \n",
-      "ATOM     88  HA  ASP 1   6       0.456  13.714  24.754  0.00  0.00           H  \n",
-      "ATOM     89  CB  ASP 1   6      -1.038  14.795  25.848  0.00  0.00           C  \n",
-      "ATOM     90  HB2 ASP 1   6      -0.681  14.706  26.874  0.00  0.00           H  \n",
-      "ATOM     91  HB3 ASP 1   6      -1.515  15.765  25.712  0.00  0.00           H  \n",
-      "ATOM     92  CG  ASP 1   6      -2.043  13.693  25.565  0.00  0.00           C  \n",
-      "ATOM     93  OD1 ASP 1   6      -1.635  12.534  25.462  0.00  0.00           O  \n",
-      "ATOM     94  OD2 ASP 1   6      -3.255  13.989  25.469  0.00  0.00           O  \n",
-      "ATOM     95  C   ASP 1   6      -0.227  15.218  23.500  0.00  0.00           C  \n",
-      "ATOM     96  O   ASP 1   6      -0.656  14.421  22.674  0.00  0.00           O  \n",
-      "ATOM     97  N   VAL 1   7      -0.084  16.513  23.246  0.00  0.00           N  \n",
-      "ATOM     98  H   VAL 1   7       0.221  17.151  23.967  0.00  0.00           H  \n",
-      "ATOM     99  CA  VAL 1   7      -0.395  17.055  21.933  0.00  0.00           C  \n",
-      "ATOM    100  HA  VAL 1   7      -1.361  16.695  21.579  0.00  0.00           H  \n",
-      "ATOM    101  CB  VAL 1   7      -0.437  18.589  22.000  0.00  0.00           C  \n",
-      "ATOM    102  HB  VAL 1   7       0.463  18.948  22.500  0.00  0.00           H  \n",
-      "ATOM    103  CG1 VAL 1   7      -0.508  19.176  20.604  0.00  0.00           C  \n",
-      "ATOM    104 HG11 VAL 1   7      -1.408  18.818  20.104  0.00  0.00           H  \n",
-      "ATOM    105 HG12 VAL 1   7      -0.537  20.264  20.668  0.00  0.00           H  \n",
-      "ATOM    106 HG13 VAL 1   7       0.370  18.869  20.035  0.00  0.00           H  \n",
-      "ATOM    107  CG2 VAL 1   7      -1.650  19.012  22.812  0.00  0.00           C  \n",
-      "ATOM    108 HG21 VAL 1   7      -1.575  18.601  23.819  0.00  0.00           H  \n",
-      "ATOM    109 HG22 VAL 1   7      -1.690  20.100  22.866  0.00  0.00           H  \n",
-      "ATOM    110 HG23 VAL 1   7      -2.556  18.639  22.334  0.00  0.00           H  \n",
-      "ATOM    111  C   VAL 1   7       0.644  16.606  20.902  0.00  0.00           C  \n",
-      "ATOM    112  O   VAL 1   7       0.305  16.224  19.783  0.00  0.00           O  \n",
-      "ATOM    113  N   LEU 1   8       1.918  16.629  21.280  0.00  0.00           N  \n",
-      "ATOM    114  H   LEU 1   8       2.192  16.973  22.189  0.00  0.00           H  \n",
-      "ATOM    115  CA  LEU 1   8       2.964  16.231  20.348  0.00  0.00           C  \n",
-      "ATOM    116  HA  LEU 1   8       2.826  16.736  19.392  0.00  0.00           H  \n",
-      "ATOM    117  CB  LEU 1   8       4.342  16.615  20.912  0.00  0.00           C  \n",
-      "ATOM    118  HB2 LEU 1   8       4.375  16.223  21.928  0.00  0.00           H  \n",
-      "ATOM    119  HB3 LEU 1   8       5.103  16.121  20.308  0.00  0.00           H  \n",
-      "ATOM    120  CG  LEU 1   8       4.613  18.134  20.938  0.00  0.00           C  \n",
-      "ATOM    121  HG  LEU 1   8       3.797  18.635  21.459  0.00  0.00           H  \n",
-      "ATOM    122  CD1 LEU 1   8       5.914  18.416  21.652  0.00  0.00           C  \n",
-      "ATOM    123 HD11 LEU 1   8       6.731  17.916  21.131  0.00  0.00           H  \n",
-      "ATOM    124 HD12 LEU 1   8       6.096  19.491  21.665  0.00  0.00           H  \n",
-      "ATOM    125 HD13 LEU 1   8       5.855  18.045  22.675  0.00  0.00           H  \n",
-      "ATOM    126  CD2 LEU 1   8       4.677  18.680  19.520  0.00  0.00           C  \n",
-      "ATOM    127 HD21 LEU 1   8       3.728  18.496  19.016  0.00  0.00           H  \n",
-      "ATOM    128 HD22 LEU 1   8       4.869  19.753  19.551  0.00  0.00           H  \n",
-      "ATOM    129 HD23 LEU 1   8       5.480  18.184  18.975  0.00  0.00           H  \n",
-      "ATOM    130  C   LEU 1   8       2.899  14.741  20.030  0.00  0.00           C  \n",
-      "ATOM    131  O   LEU 1   8       3.188  14.326  18.909  0.00  0.00           O  \n",
-      "ATOM    132  N   VAL 1   9       2.494  13.932  21.003  0.00  0.00           N  \n",
-      "ATOM    133  H   VAL 1   9       2.253  14.295  21.914  0.00  0.00           H  \n",
-      "ATOM    134  CA  VAL 1   9       2.396  12.499  20.784  0.00  0.00           C  \n",
-      "ATOM    135  HA  VAL 1   9       3.218  12.142  20.163  0.00  0.00           H  \n",
-      "ATOM    136  CB  VAL 1   9       2.428  11.736  22.137  0.00  0.00           C  \n",
-      "ATOM    137  HB  VAL 1   9       1.682  12.167  22.805  0.00  0.00           H  \n",
-      "ATOM    138  CG1 VAL 1   9       2.123  10.255  21.922  0.00  0.00           C  \n",
-      "ATOM    139 HG11 VAL 1   9       2.868   9.823  21.254  0.00  0.00           H  \n",
-      "ATOM    140 HG12 VAL 1   9       2.149   9.735  22.880  0.00  0.00           H  \n",
-      "ATOM    141 HG13 VAL 1   9       1.133  10.148  21.478  0.00  0.00           H  \n",
-      "ATOM    142  CG2 VAL 1   9       3.783  11.898  22.778  0.00  0.00           C  \n",
-      "ATOM    143 HG21 VAL 1   9       3.978  12.956  22.955  0.00  0.00           H  \n",
-      "ATOM    144 HG22 VAL 1   9       3.803  11.362  23.727  0.00  0.00           H  \n",
-      "ATOM    145 HG23 VAL 1   9       4.549  11.494  22.117  0.00  0.00           H  \n",
-      "ATOM    146  C   VAL 1   9       1.118  12.099  20.063  0.00  0.00           C  \n",
-      "ATOM    147  O   VAL 1   9       1.143  11.292  19.138  0.00  0.00           O  \n",
-      "ATOM    148  OXT VAL 1   9       0.036  12.576  20.400  0.00  0.00           O  \n",
-      "TER     149      VAL 1   9\n",
+      "ATOM      1  N   LEU 1   1      10.367  29.903  18.753  0.00  0.00           N  \n",
+      "ATOM      2  H   LEU 1   1       9.608  30.434  19.156  0.00  0.00           H  \n",
+      "ATOM      3  H2  LEU 1   1      10.313  29.972  17.747  0.00  0.00           H  \n",
+      "ATOM      4  H3  LEU 1   1      11.223  30.147  19.230  0.00  0.00           H  \n",
+      "ATOM      5  CA  LEU 1   1      10.139  28.458  19.063  0.00  0.00           C  \n",
+      "ATOM      6  HA  LEU 1   1      10.058  27.884  18.140  0.00  0.00           H  \n",
+      "ATOM      7  CB  LEU 1   1      11.320  27.909  19.881  0.00  0.00           C  \n",
+      "ATOM      8  HB2 LEU 1   1      12.162  28.232  19.268  0.00  0.00           H  \n",
+      "ATOM      9  HB3 LEU 1   1      11.307  28.480  20.809  0.00  0.00           H  \n",
+      "ATOM     10  CG  LEU 1   1      11.465  26.413  20.202  0.00  0.00           C  \n",
+      "ATOM     11  HG  LEU 1   1      12.445  26.239  20.647  0.00  0.00           H  \n",
+      "ATOM     12  CD1 LEU 1   1      10.381  25.970  21.174  0.00  0.00           C  \n",
+      "ATOM     13 HD11 LEU 1   1       9.401  26.144  20.730  0.00  0.00           H  \n",
+      "ATOM     14 HD12 LEU 1   1      10.498  24.908  21.391  0.00  0.00           H  \n",
+      "ATOM     15 HD13 LEU 1   1      10.466  26.541  22.099  0.00  0.00           H  \n",
+      "ATOM     16  CD2 LEU 1   1      11.411  25.600  18.911  0.00  0.00           C  \n",
+      "ATOM     17 HD21 LEU 1   1      12.224  25.908  18.253  0.00  0.00           H  \n",
+      "ATOM     18 HD22 LEU 1   1      11.514  24.540  19.144  0.00  0.00           H  \n",
+      "ATOM     19 HD23 LEU 1   1      10.457  25.771  18.413  0.00  0.00           H  \n",
+      "ATOM     20  C   LEU 1   1       8.825  28.264  19.831  0.00  0.00           C  \n",
+      "ATOM     21  O   LEU 1   1       8.609  28.856  20.898  0.00  0.00           O  \n",
+      "ATOM     22  N   GLU 1   2       7.938  27.442  19.282  0.00  0.00           N  \n",
+      "ATOM     23  H   GLU 1   2       8.112  27.013  18.384  0.00  0.00           H  \n",
+      "ATOM     24  CA  GLU 1   2       6.670  27.173  19.940  0.00  0.00           C  \n",
+      "ATOM     25  HA  GLU 1   2       6.458  27.950  20.674  0.00  0.00           H  \n",
+      "ATOM     26  CB  GLU 1   2       5.536  27.153  18.905  0.00  0.00           C  \n",
+      "ATOM     27  HB2 GLU 1   2       5.761  26.361  18.191  0.00  0.00           H  \n",
+      "ATOM     28  HB3 GLU 1   2       4.615  26.912  19.436  0.00  0.00           H  \n",
+      "ATOM     29  CG  GLU 1   2       5.362  28.483  18.156  0.00  0.00           C  \n",
+      "ATOM     30  HG2 GLU 1   2       5.025  29.230  18.875  0.00  0.00           H  \n",
+      "ATOM     31  HG3 GLU 1   2       6.343  28.764  17.774  0.00  0.00           H  \n",
+      "ATOM     32  CD  GLU 1   2       4.373  28.407  17.004  0.00  0.00           C  \n",
+      "ATOM     33  OE1 GLU 1   2       3.201  28.052  17.242  0.00  0.00           O  \n",
+      "ATOM     34  OE2 GLU 1   2       4.769  28.715  15.854  0.00  0.00           O  \n",
+      "ATOM     35  C   GLU 1   2       6.745  25.834  20.688  0.00  0.00           C  \n",
+      "ATOM     36  O   GLU 1   2       7.260  24.832  20.172  0.00  0.00           O  \n",
+      "ATOM     37  N   THR 1   3       6.262  25.826  21.924  0.00  0.00           N  \n",
+      "ATOM     38  H   THR 1   3       5.886  26.667  22.339  0.00  0.00           H  \n",
+      "ATOM     39  CA  THR 1   3       6.251  24.597  22.717  0.00  0.00           C  \n",
+      "ATOM     40  HA  THR 1   3       6.835  23.831  22.206  0.00  0.00           H  \n",
+      "ATOM     41  CB  THR 1   3       6.835  24.805  24.111  0.00  0.00           C  \n",
+      "ATOM     42  HB  THR 1   3       6.709  23.889  24.688  0.00  0.00           H  \n",
+      "ATOM     43  CG2 THR 1   3       8.310  25.148  24.024  0.00  0.00           C  \n",
+      "ATOM     44 HG21 THR 1   3       8.437  26.064  23.447  0.00  0.00           H  \n",
+      "ATOM     45 HG22 THR 1   3       8.710  25.293  25.028  0.00  0.00           H  \n",
+      "ATOM     46 HG23 THR 1   3       8.845  24.334  23.535  0.00  0.00           H  \n",
+      "ATOM     47  OG1 THR 1   3       6.134  25.868  24.757  0.00  0.00           O  \n",
+      "ATOM     48  HG1 THR 1   3       6.497  26.004  25.635  0.00  0.00           H  \n",
+      "ATOM     49  C   THR 1   3       4.810  24.135  22.868  0.00  0.00           C  \n",
+      "ATOM     50  O   THR 1   3       3.882  24.944  22.860  0.00  0.00           O  \n",
+      "ATOM     51  N   PHE 1   4       4.627  22.826  23.001  0.00  0.00           N  \n",
+      "ATOM     52  H   PHE 1   4       5.424  22.206  22.999  0.00  0.00           H  \n",
+      "ATOM     53  CA  PHE 1   4       3.301  22.245  23.141  0.00  0.00           C  \n",
+      "ATOM     54  HA  PHE 1   4       2.590  23.004  23.469  0.00  0.00           H  \n",
+      "ATOM     55  CB  PHE 1   4       2.836  21.690  21.793  0.00  0.00           C  \n",
+      "ATOM     56  HB2 PHE 1   4       3.612  21.009  21.444  0.00  0.00           H  \n",
+      "ATOM     57  HB3 PHE 1   4       1.884  21.161  21.842  0.00  0.00           H  \n",
+      "ATOM     58  CG  PHE 1   4       2.686  22.748  20.738  0.00  0.00           C  \n",
+      "ATOM     59  CD1 PHE 1   4       3.776  23.144  19.973  0.00  0.00           C  \n",
+      "ATOM     60  HD1 PHE 1   4       4.728  22.627  20.093  0.00  0.00           H  \n",
+      "ATOM     61  CE1 PHE 1   4       3.661  24.194  19.056  0.00  0.00           C  \n",
+      "ATOM     62  HE1 PHE 1   4       4.522  24.500  18.461  0.00  0.00           H  \n",
+      "ATOM     63  CZ  PHE 1   4       2.441  24.850  18.904  0.00  0.00           C  \n",
+      "ATOM     64  HZ  PHE 1   4       2.349  25.670  18.192  0.00  0.00           H  \n",
+      "ATOM     65  CE2 PHE 1   4       1.339  24.458  19.662  0.00  0.00           C  \n",
+      "ATOM     66  HE2 PHE 1   4       0.381  24.966  19.546  0.00  0.00           H  \n",
+      "ATOM     67  CD2 PHE 1   4       1.467  23.407  20.575  0.00  0.00           C  \n",
+      "ATOM     68  HD2 PHE 1   4       0.609  23.094  21.169  0.00  0.00           H  \n",
+      "ATOM     69  C   PHE 1   4       3.342  21.129  24.166  0.00  0.00           C  \n",
+      "ATOM     70  O   PHE 1   4       4.404  20.554  24.413  0.00  0.00           O  \n",
+      "ATOM     71  N   PRO 1   5       2.195  20.816  24.794  0.00  0.00           N  \n",
+      "ATOM     72  CD  PRO 1   5       0.893  21.496  24.682  0.00  0.00           C  \n",
+      "ATOM     73  HD2 PRO 1   5       0.349  21.124  23.813  0.00  0.00           H  \n",
+      "ATOM     74  HD3 PRO 1   5       1.039  22.572  24.585  0.00  0.00           H  \n",
+      "ATOM     75  CG  PRO 1   5       0.234  21.122  25.978  0.00  0.00           C  \n",
+      "ATOM     76  HG2 PRO 1   5      -0.851  21.183  25.888  0.00  0.00           H  \n",
+      "ATOM     77  HG3 PRO 1   5       0.569  21.778  26.781  0.00  0.00           H  \n",
+      "ATOM     78  CB  PRO 1   5       0.686  19.710  26.216  0.00  0.00           C  \n",
+      "ATOM     79  HB2 PRO 1   5       0.120  19.062  25.547  0.00  0.00           H  \n",
+      "ATOM     80  HB3 PRO 1   5       0.602  19.339  27.238  0.00  0.00           H  \n",
+      "ATOM     81  CA  PRO 1   5       2.151  19.740  25.792  0.00  0.00           C  \n",
+      "ATOM     82  HA  PRO 1   5       2.836  19.980  26.605  0.00  0.00           H  \n",
+      "ATOM     83  C   PRO 1   5       2.559  18.416  25.160  0.00  0.00           C  \n",
+      "ATOM     84  O   PRO 1   5       2.320  18.174  23.964  0.00  0.00           O  \n",
+      "ATOM     85  OXT PRO 1   5       3.024  17.512  25.851  0.00  0.00           O  \n",
+      "TER      86      PRO 1   5\n",
       "END                                                                             \n",
       "\n"
      ]
@@ -284,17 +237,49 @@
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "800a83f1471b4359afb6bb0ede665963"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
    "source": [
-    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive)"
+    "rs = mdt.widgets.ResidueSelector(mdmol)\n",
+    "rs"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": 9,
    "metadata": {
-    "collapsed": false,
-    "scrolled": true
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "# mdmol.write('pdb')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 10,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "canvas = mdmol.draw()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 11,
+   "metadata": {
+    "collapsed": false
    },
    "outputs": [
     {
@@ -302,1556 +287,1148 @@
      "output_type": "stream",
      "text": [
       "LAMMPS output is captured by PyLammps wrapper\n",
-      "\n",
-      "Welcome to amber2lammps, a program to convert Amber files to Lammps format!\n",
-      "\n",
-      "Reading /tmp/tmp.crd... default_name\n",
-      "148\n",
-      "0\n",
-      "done.\n",
-      "Reading /tmp/tmp.top... default_name\n",
-      "148\n",
-      "Reading Charges...\n",
-      "Reading Atomic Number...\n",
-      "Reading Atomic Masses...\n",
-      "Reading Atom Types...\n",
-      "Reading Excluded Atoms...\n",
-      "Reading Non-bonded Parameter Index...\n",
-      "Reading Residue Labels...\n",
-      "Reading Residues Starting Pointers...\n",
-      "Reading Bond Force Constants...\n",
-      "Reading Equilibrium Bond Values...\n",
-      "Reading Angle Force Constants...\n",
-      "Reading Equilibrium Angle Values...\n",
-      "Reading Dihedral Force Constants...\n",
-      "Reading Dihedral Periodicity...\n",
-      "Reading Dihedral Phase...\n",
-      "Reading 1-4 Electrostatic Scaling Factor...\n",
-      "Reading 1-4 Van der Waals Scaling Factor...\n",
-      "Reading Solty...\n",
-      "Reading LJ A Coefficient...\n",
-      "Reading LJ B Coefficient...\n",
-      "Reading Bonds which include hydrogen...\n",
-      "Reading Bonds which dont include hydrogen...\n",
-      "Reading Angles which include hydrogen...\n",
-      "Reading Angles which dont include hydrogen...\n",
-      "Reading Dihedrals which include hydrogen...\n",
-      "Reading Dihedrals which dont include hydrogen...\n",
-      "Reading Excluded Atom List...\n",
-      "Reading H-Bond A Coefficient, corresponding to r**12 term for all possible types...\n",
-      "Reading H-Bond B Coefficient, corresponding to r**10 term for all possible types...\n",
-      "Reading H-Bond Cut...\n",
-      "Reading Amber Atom Types for each atom...\n",
-      "Reading Tree Chain Classification...\n",
-      "Reading Join Array: Tree joining information\n",
-      "Reading IRotate...\n",
-      "(warning: File too large!) done.\n",
-      "Converting... (warning: Guessing at periodic box!) done.\n",
-      "Writing /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpU9xRGE/data.lammps_mol... done.\n",
+      "LAMMPS Description\r\n",
+      "\r\n",
+      "85 atoms\r\n",
+      "86 bonds\r\n",
+      "157 angles\r\n",
+      "364 dihedrals\r\n",
+      "0 impropers\r\n",
+      "\r\n",
+      "11 atom types\r\n",
+      "30 bond types\r\n",
+      "65 angle types\r\n",
+      "84 dihedral types\r\n",
+      "\r\n",
+      "-50.8505723 62.4447601 xlo xhi\r\n",
+      "-32.4876961 80.4339133 ylo yhi\r\n",
+      "-34.146 77.2376008 zlo zhi\r\n",
+      "\r\n",
+      "Masses\r\n",
+      "\r\n",
+      "1 14.01\r\n",
+      "2 1.008\r\n",
+      "3 12.01\r\n",
+      "4 1.008\r\n",
+      "5 1.008\r\n",
+      "6 12.01\r\n",
+      "7 16.0\r\n",
+      "8 1.008\r\n",
+      "9 16.0\r\n",
+      "10 1.008\r\n",
+      "11 1.008\r\n",
+      "\r\n",
+      "Pair Coeffs\r\n",
+      "\r\n",
+      "1 0.169999999918 3.24999852403 0.169999999918 3.24999852403\r\n",
+      "2 0.0157000000042 1.06907846172 0.0157000000042 1.06907846172\r\n",
+      "3 0.109399999916 3.39966950845 0.109399999916 3.39966950845\r\n",
+      "4 0.0157000000627 1.95997717901 0.0157000000627 1.95997717901\r\n",
+      "5 0.0157000000262 2.64953278726 0.0157000000262 2.64953278726\r\n",
+      "6 0.0860000001284 3.39966950794 0.0860000001284 3.39966950794\r\n",
+      "7 0.209999999842 2.95992190164 0.209999999842 2.95992190164\r\n",
+      "8 0.0157000000985 2.47135304264 0.0157000000985 2.47135304264\r\n",
+      "9 0.210400000249 3.06647338746 0.210400000249 3.06647338746\r\n",
+      "10 0 0.0 0 0.0\r\n",
+      "11 0.0150000000642 2.59964245874 0.0150000000642 2.59964245874\r\n",
+      "\r\n",
+      "Bond Coeffs\r\n",
+      "\r\n",
+      "1 570.0 1.229\r\n",
+      "2 490.0 1.335\r\n",
+      "3 340.0 1.09\r\n",
+      "4 340.0 1.09\r\n",
+      "5 310.0 1.526\r\n",
+      "6 340.0 1.09\r\n",
+      "7 310.0 1.526\r\n",
+      "8 340.0 1.09\r\n",
+      "9 310.0 1.526\r\n",
+      "10 317.0 1.522\r\n",
+      "11 434.0 1.01\r\n",
+      "12 367.0 1.471\r\n",
+      "13 656.0 1.25\r\n",
+      "14 317.0 1.522\r\n",
+      "15 310.0 1.526\r\n",
+      "16 340.0 1.09\r\n",
+      "17 434.0 1.01\r\n",
+      "18 337.0 1.449\r\n",
+      "19 553.0 0.96\r\n",
+      "20 340.0 1.09\r\n",
+      "21 320.0 1.41\r\n",
+      "22 310.0 1.526\r\n",
+      "23 367.0 1.08\r\n",
+      "24 469.0 1.4\r\n",
+      "25 317.0 1.51\r\n",
+      "26 310.0 1.526\r\n",
+      "27 656.0 1.25\r\n",
+      "28 310.0 1.526\r\n",
+      "29 340.0 1.09\r\n",
+      "30 337.0 1.449\r\n",
+      "\r\n",
+      "Angle Coeffs\r\n",
+      "\r\n",
+      "1 80.0 122.900052672\r\n",
+      "2 50.0 120.000051429\r\n",
+      "3 50.0 121.900052243\r\n",
+      "4 35.0 109.500046929\r\n",
+      "5 40.0 109.500046929\r\n",
+      "6 50.0 109.500046929\r\n",
+      "7 50.0 109.500046929\r\n",
+      "8 50.0 109.500046929\r\n",
+      "9 35.0 109.500046929\r\n",
+      "10 63.0 111.100047615\r\n",
+      "11 50.0 109.500046929\r\n",
+      "12 40.0 109.500046929\r\n",
+      "13 50.0 109.500046929\r\n",
+      "14 50.0 109.500046929\r\n",
+      "15 50.0 109.500046929\r\n",
+      "16 40.0 109.500046929\r\n",
+      "17 80.0 120.400051601\r\n",
+      "18 70.0 116.600049972\r\n",
+      "19 50.0 109.500046929\r\n",
+      "20 35.0 109.500046929\r\n",
+      "21 50.0 109.500046929\r\n",
+      "22 80.0 111.200047658\r\n",
+      "23 80.0 111.200047658\r\n",
+      "24 80.0 126.000054001\r\n",
+      "25 50.0 109.500046929\r\n",
+      "26 70.0 117.000050143\r\n",
+      "27 50.0 109.500046929\r\n",
+      "28 63.0 111.100047615\r\n",
+      "29 50.0 109.500046929\r\n",
+      "30 50.0 109.500046929\r\n",
+      "31 40.0 109.500046929\r\n",
+      "32 50.0 118.040050474\r\n",
+      "33 50.0 109.500046929\r\n",
+      "34 80.0 109.700047015\r\n",
+      "35 63.0 110.100047186\r\n",
+      "36 50.0 109.500046929\r\n",
+      "37 50.0 109.500046929\r\n",
+      "38 50.0 109.500046929\r\n",
+      "39 63.0 111.100047615\r\n",
+      "40 55.0 108.5000465\r\n",
+      "41 50.0 109.500046929\r\n",
+      "42 50.0 109.500046929\r\n",
+      "43 40.0 109.500046929\r\n",
+      "44 50.0 109.500046929\r\n",
+      "45 80.0 109.700047015\r\n",
+      "46 50.0 121.900052243\r\n",
+      "47 50.0 120.000051429\r\n",
+      "48 63.0 120.000051429\r\n",
+      "49 50.0 109.500046929\r\n",
+      "50 63.0 111.100047615\r\n",
+      "51 70.0 120.000051429\r\n",
+      "52 50.0 109.500046929\r\n",
+      "53 50.0 109.500046929\r\n",
+      "54 63.0 114.000048858\r\n",
+      "55 80.0 109.700047015\r\n",
+      "56 80.0 126.000054001\r\n",
+      "57 70.0 117.000050143\r\n",
+      "58 50.0 109.500046929\r\n",
+      "59 40.0 109.500046929\r\n",
+      "60 50.0 109.500046929\r\n",
+      "61 35.0 109.500046929\r\n",
+      "62 50.0 118.000050572\r\n",
+      "63 40.0 109.500046929\r\n",
+      "64 50.0 109.500046929\r\n",
+      "65 80.0 109.700047015\r\n",
+      "\r\n",
+      "Dihedral Coeffs\r\n",
+      "\r\n",
+      "1 2.0 1 1\r\n",
+      "2 2.5 -1 2\r\n",
+      "3 0.0 1 2\r\n",
+      "4 1.8 1 2\r\n",
+      "5 0.8 1 3\r\n",
+      "6 0.0 1 4\r\n",
+      "7 0.0 1 1\r\n",
+      "8 0.27 1 2\r\n",
+      "9 0.42 1 3\r\n",
+      "10 0.16 1 3\r\n",
+      "11 0.15 1 3\r\n",
+      "12 0.706 1 1\r\n",
+      "13 0.62 -1 2\r\n",
+      "14 0.144 1 3\r\n",
+      "15 0.19 1 4\r\n",
+      "16 0.155555556 1 3\r\n",
+      "17 0.2 1 1\r\n",
+      "18 0.2 1 2\r\n",
+      "19 0.4 1 3\r\n",
+      "20 0.379 1 1\r\n",
+      "21 0.027 -1 2\r\n",
+      "22 0.142 1 3\r\n",
+      "23 0.179 1 4\r\n",
+      "24 0.098 1 1\r\n",
+      "25 0.259 -1 2\r\n",
+      "26 0.073 1 4\r\n",
+      "27 0.421 -1 1\r\n",
+      "28 0.393 -1 2\r\n",
+      "29 0.145 1 4\r\n",
+      "30 0.39 -1 2\r\n",
+      "31 0.064 1 4\r\n",
+      "32 0.8 1 1\r\n",
+      "33 0.08 -1 3\r\n",
+      "34 1.367 -1 1\r\n",
+      "35 0.222 -1 2\r\n",
+      "36 0.608 -1 3\r\n",
+      "37 0.056 -1 4\r\n",
+      "38 0.1 -1 1\r\n",
+      "39 0.184 -1 2\r\n",
+      "40 0.078 1 4\r\n",
+      "41 0.45 -1 1\r\n",
+      "42 1.58 -1 2\r\n",
+      "43 0.55 -1 3\r\n",
+      "44 0.697 -1 1\r\n",
+      "45 0.119 -1 2\r\n",
+      "46 0.315 1 3\r\n",
+      "47 0.156 1 4\r\n",
+      "48 0.25 1 1\r\n",
+      "49 0.0 1 3\r\n",
+      "50 0.406 -1 1\r\n",
+      "51 0.289 -1 2\r\n",
+      "52 0.148 1 3\r\n",
+      "53 0.112 1 4\r\n",
+      "54 0.643 1 1\r\n",
+      "55 0.079 -1 2\r\n",
+      "56 0.236 1 3\r\n",
+      "57 0.048 1 4\r\n",
+      "58 0.166666667 1 3\r\n",
+      "59 0.006 -1 1\r\n",
+      "60 0.251 1 2\r\n",
+      "61 0.013 1 4\r\n",
+      "62 0.337 1 1\r\n",
+      "63 0.216 -1 2\r\n",
+      "64 0.001 -1 4\r\n",
+      "65 0.674 1 1\r\n",
+      "66 0.006 1 2\r\n",
+      "67 0.095 1 4\r\n",
+      "68 2.0 1 2\r\n",
+      "69 3.625 -1 2\r\n",
+      "70 0.055 1 1\r\n",
+      "71 0.469 -1 2\r\n",
+      "72 0.192 1 3\r\n",
+      "73 0.012 -1 4\r\n",
+      "74 0.069 -1 2\r\n",
+      "75 0.048 -1 4\r\n",
+      "76 0.012 -1 1\r\n",
+      "77 0.29 -1 2\r\n",
+      "78 0.007 -1 4\r\n",
+      "79 0.2 -1 1\r\n",
+      "80 0.25 -1 2\r\n",
+      "81 0.18 1 3\r\n",
+      "82 10.5 -1 2\r\n",
+      "83 1.1 -1 2\r\n",
+      "84 1.0 -1 2\r\n",
+      "\r\n",
+      "Atoms\r\n",
+      "\r\n",
+      "1 1 1 0.101 10.367 29.903 18.753 0 0 0\r\n",
+      "2 1 2 0.2148 9.6081971 30.4339133 19.1560511 0 0 0\r\n",
+      "3 1 2 0.2148 10.3127893 29.9718557 17.7468089 0 0 0\r\n",
+      "4 1 2 0.2148 11.2230581 30.1465171 19.2304553 0 0 0\r\n",
+      "5 1 3 0.0104 10.139 28.458 19.063 0 0 0\r\n",
+      "6 1 4 0.1053 10.0578815 27.8839437 18.1399733 0 0 0\r\n",
+      "7 1 3 -0.0244 11.32 27.909 19.881 0 0 0\r\n",
+      "8 1 5 0.0256 12.161578 28.2321079 19.2682627 0 0 0\r\n",
+      "9 1 5 0.0256 11.3068406 28.4799489 20.8094095 0 0 0\r\n",
+      "10 1 3 0.3421 11.465 26.413 20.202 0 0 0\r\n",
+      "11 1 5 -0.038 12.4447601 26.2387629 20.646761 0 0 0\r\n",
+      "12 1 3 -0.4106 10.381 25.97 21.174 0 0 0\r\n",
+      "13 1 5 0.098 9.4008932 26.1435106 20.7297213 0 0 0\r\n",
+      "14 1 5 0.098 10.4983347 24.9082035 21.3906138 0 0 0\r\n",
+      "15 1 5 0.098 10.4662804 26.5405484 22.0988255 0 0 0\r\n",
+      "16 1 3 -0.4104 11.411 25.6 18.911 0 0 0\r\n",
+      "17 1 5 0.098 12.2236515 25.9077186 18.252968 0 0 0\r\n",
+      "18 1 5 0.098 11.5142151 24.5401743 19.143846 0 0 0\r\n",
+      "19 1 5 0.098 10.4565229 25.7708032 18.4131056 0 0 0\r\n",
+      "20 1 6 0.612300000549 8.825 28.264 19.831 0 0 0\r\n",
+      "21 1 7 -0.571300000549 8.609 28.856 20.898 0 0 0\r\n",
+      "22 2 1 -0.5163 7.938 27.442 19.282 0 0 0\r\n",
+      "23 2 2 0.2936 8.112188 27.0129203 18.3844208 0 0 0\r\n",
+      "24 2 3 0.0397 6.67 27.173 19.94 0 0 0\r\n",
+      "25 2 8 0.1105 6.4576124 27.949937 20.6744111 0 0 0\r\n",
+      "26 2 3 0.056 5.536 27.153 18.905 0 0 0\r\n",
+      "27 2 5 -0.0173 5.7610083 26.360864 18.1908634 0 0 0\r\n",
+      "28 2 5 -0.0173 4.6149949 26.9120552 19.4358438 0 0 0\r\n",
+      "29 2 3 0.0136 5.362 28.483 18.156 0 0 0\r\n",
+      "30 2 5 -0.0425 5.0252173 29.2298095 18.874995 0 0 0\r\n",
+      "31 2 5 -0.0425 6.3434803 28.7638404 17.7739997 0 0 0\r\n",
+      "32 2 6 0.805399998902 4.373 28.407 17.004 0 0 0\r\n",
+      "33 2 7 -0.818799997805 3.201 28.052 17.242 0 0 0\r\n",
+      "34 2 7 -0.818799997805 4.769 28.715 15.854 0 0 0\r\n",
+      "35 2 6 0.5366 6.745 25.834 20.688 0 0 0\r\n",
+      "36 2 7 -0.581900001646 7.26 24.832 20.172 0 0 0\r\n",
+      "37 3 1 -0.4157 6.262 25.826 21.924 0 0 0\r\n",
+      "38 3 2 0.2719 5.8859985 26.666739 22.3385842 0 0 0\r\n",
+      "39 3 3 -0.0389 6.251 24.597 22.717 0 0 0\r\n",
+      "40 3 8 0.1007 6.8345393 23.8314885 22.2055576 0 0 0\r\n",
+      "41 3 3 0.3654 6.835 24.805 24.111 0 0 0\r\n",
+      "42 3 8 0.0043 6.7086407 23.8891447 24.6883584 0 0 0\r\n",
+      "43 3 3 -0.2438 8.31 25.148 24.024 0 0 0\r\n",
+      "44 3 5 0.0642 8.4371258 26.0640615 23.4471378 0 0 0\r\n",
+      "45 3 5 0.0642 8.7096883 25.292861 25.0276751 0 0 0\r\n",
+      "46 3 5 0.0642 8.8446185 24.3339054 23.5345782 0 0 0\r\n",
+      "47 3 9 -0.676099998354 6.134 25.868 24.757 0 0 0\r\n",
+      "48 3 10 0.4102 6.497263 26.0036624 25.6352005 0 0 0\r\n",
+      "49 3 6 0.597300000549 4.81 24.135 22.868 0 0 0\r\n",
+      "50 3 7 -0.567900001646 3.882 24.944 22.86 0 0 0\r\n",
+      "51 4 1 -0.4157 4.627 22.826 23.001 0 0 0\r\n",
+      "52 4 2 0.2719 5.4239262 22.2055117 22.9994908 0 0 0\r\n",
+      "53 4 3 -0.0024 3.301 22.245 23.141 0 0 0\r\n",
+      "54 4 8 0.0978 2.5904904 23.0037029 23.4690933 0 0 0\r\n",
+      "55 4 3 -0.0343 2.836 21.69 21.793 0 0 0\r\n",
+      "56 4 5 0.0295 3.6122523 21.0091682 21.4437154 0 0 0\r\n",
+      "57 4 5 0.0295 1.8842852 21.1608645 21.8415253 0 0 0\r\n",
+      "58 4 6 0.0118 2.686 22.748 20.738 0 0 0\r\n",
+      "59 4 6 -0.1256 3.776 23.144 19.973 0 0 0\r\n",
+      "60 4 11 0.133 4.7281356 22.6271827 20.0931566 0 0 0\r\n",
+      "61 4 6 -0.1704 3.661 24.194 19.056 0 0 0\r\n",
+      "62 4 11 0.143 4.5218755 24.4995216 18.4613148 0 0 0\r\n",
+      "63 4 6 -0.1072 2.441 24.85 18.904 0 0 0\r\n",
+      "64 4 11 0.1297 2.3487737 25.6700563 18.1918891 0 0 0\r\n",
+      "65 4 6 -0.1704 1.339 24.458 19.662 0 0 0\r\n",
+      "66 4 11 0.143 0.3814516 24.9657252 19.5461713 0 0 0\r\n",
+      "67 4 6 -0.1256 1.467 23.407 20.575 0 0 0\r\n",
+      "68 4 11 0.133 0.6086692 23.0938449 21.1693922 0 0 0\r\n",
+      "69 4 6 0.597300000549 3.342 21.129 24.166 0 0 0\r\n",
+      "70 4 7 -0.567900001646 4.404 20.554 24.413 0 0 0\r\n",
+      "71 5 1 -0.2802 2.195 20.816 24.794 0 0 0\r\n",
+      "72 5 3 0.0434 0.893 21.496 24.682 0 0 0\r\n",
+      "73 5 8 0.0331 0.349422 21.1242394 23.813428 0 0 0\r\n",
+      "74 5 8 0.0331 1.0391313 22.5718299 24.5853842 0 0 0\r\n",
+      "75 5 3 0.0466 0.234 21.122 25.978 0 0 0\r\n",
+      "76 5 5 0.0172 -0.8505723 21.1829188 25.8880507 0 0 0\r\n",
+      "77 5 5 0.0172 0.5688803 21.7783279 26.7812374 0 0 0\r\n",
+      "78 5 3 -0.0543 0.686 19.71 26.216 0 0 0\r\n",
+      "79 5 5 0.0381 0.1199255 19.0616843 25.5471611 0 0 0\r\n",
+      "80 5 5 0.0381 0.6020643 19.3393435 27.2376008 0 0 0\r\n",
+      "81 5 3 -0.1336 2.151 19.74 25.792 0 0 0\r\n",
+      "82 5 8 0.0776 2.8356578 19.9799578 26.6054877 0 0 0\r\n",
+      "83 5 6 0.663099998354 2.559 18.416 25.16 0 0 0\r\n",
+      "84 5 7 -0.769699999451 2.32 18.174 23.964 0 0 0\r\n",
+      "85 5 7 -0.769699999451 3.0244659 17.5123039 25.8507371 0 0 0\r\n",
+      "\r\n",
+      "Velocities\r\n",
+      "\r\n",
+      "1 0.0 0.0 0.0\r\n",
+      "2 0.0 0.0 0.0\r\n",
+      "3 0.0 0.0 0.0\r\n",
+      "4 0.0 0.0 0.0\r\n",
+      "5 0.0 0.0 0.0\r\n",
+      "6 0.0 0.0 0.0\r\n",
+      "7 0.0 0.0 0.0\r\n",
+      "8 0.0 0.0 0.0\r\n",
+      "9 0.0 0.0 0.0\r\n",
+      "10 0.0 0.0 0.0\r\n",
+      "11 0.0 0.0 0.0\r\n",
+      "12 0.0 0.0 0.0\r\n",
+      "13 0.0 0.0 0.0\r\n",
+      "14 0.0 0.0 0.0\r\n",
+      "15 0.0 0.0 0.0\r\n",
+      "16 0.0 0.0 0.0\r\n",
+      "17 0.0 0.0 0.0\r\n",
+      "18 0.0 0.0 0.0\r\n",
+      "19 0.0 0.0 0.0\r\n",
+      "20 0.0 0.0 0.0\r\n",
+      "21 0.0 0.0 0.0\r\n",
+      "22 0.0 0.0 0.0\r\n",
+      "23 0.0 0.0 0.0\r\n",
+      "24 0.0 0.0 0.0\r\n",
+      "25 0.0 0.0 0.0\r\n",
+      "26 0.0 0.0 0.0\r\n",
+      "27 0.0 0.0 0.0\r\n",
+      "28 0.0 0.0 0.0\r\n",
+      "29 0.0 0.0 0.0\r\n",
+      "30 0.0 0.0 0.0\r\n",
+      "31 0.0 0.0 0.0\r\n",
+      "32 0.0 0.0 0.0\r\n",
+      "33 0.0 0.0 0.0\r\n",
+      "34 0.0 0.0 0.0\r\n",
+      "35 0.0 0.0 0.0\r\n",
+      "36 0.0 0.0 0.0\r\n",
+      "37 0.0 0.0 0.0\r\n",
+      "38 0.0 0.0 0.0\r\n",
+      "39 0.0 0.0 0.0\r\n",
+      "40 0.0 0.0 0.0\r\n",
+      "41 0.0 0.0 0.0\r\n",
+      "42 0.0 0.0 0.0\r\n",
+      "43 0.0 0.0 0.0\r\n",
+      "44 0.0 0.0 0.0\r\n",
+      "45 0.0 0.0 0.0\r\n",
+      "46 0.0 0.0 0.0\r\n",
+      "47 0.0 0.0 0.0\r\n",
+      "48 0.0 0.0 0.0\r\n",
+      "49 0.0 0.0 0.0\r\n",
+      "50 0.0 0.0 0.0\r\n",
+      "51 0.0 0.0 0.0\r\n",
+      "52 0.0 0.0 0.0\r\n",
+      "53 0.0 0.0 0.0\r\n",
+      "54 0.0 0.0 0.0\r\n",
+      "55 0.0 0.0 0.0\r\n",
+      "56 0.0 0.0 0.0\r\n",
+      "57 0.0 0.0 0.0\r\n",
+      "58 0.0 0.0 0.0\r\n",
+      "59 0.0 0.0 0.0\r\n",
+      "60 0.0 0.0 0.0\r\n",
+      "61 0.0 0.0 0.0\r\n",
+      "62 0.0 0.0 0.0\r\n",
+      "63 0.0 0.0 0.0\r\n",
+      "64 0.0 0.0 0.0\r\n",
+      "65 0.0 0.0 0.0\r\n",
+      "66 0.0 0.0 0.0\r\n",
+      "67 0.0 0.0 0.0\r\n",
+      "68 0.0 0.0 0.0\r\n",
+      "69 0.0 0.0 0.0\r\n",
+      "70 0.0 0.0 0.0\r\n",
+      "71 0.0 0.0 0.0\r\n",
+      "72 0.0 0.0 0.0\r\n",
+      "73 0.0 0.0 0.0\r\n",
+      "74 0.0 0.0 0.0\r\n",
+      "75 0.0 0.0 0.0\r\n",
+      "76 0.0 0.0 0.0\r\n",
+      "77 0.0 0.0 0.0\r\n",
+      "78 0.0 0.0 0.0\r\n",
+      "79 0.0 0.0 0.0\r\n",
+      "80 0.0 0.0 0.0\r\n",
+      "81 0.0 0.0 0.0\r\n",
+      "82 0.0 0.0 0.0\r\n",
+      "83 0.0 0.0 0.0\r\n",
+      "84 0.0 0.0 0.0\r\n",
+      "85 0.0 0.0 0.0\r\n",
+      "\r\n",
+      "Bonds\r\n",
+      "\r\n",
+      "1 1 20 21\r\n",
+      "2 2 20 22\r\n",
+      "3 5 10 12\r\n",
+      "4 5 10 16\r\n",
+      "5 7 7 10\r\n",
+      "6 9 5 7\r\n",
+      "7 10 5 20\r\n",
+      "8 12 1 5\r\n",
+      "9 1 35 36\r\n",
+      "10 2 35 37\r\n",
+      "11 13 32 33\r\n",
+      "12 13 32 34\r\n",
+      "13 14 29 32\r\n",
+      "14 15 26 29\r\n",
+      "15 9 24 26\r\n",
+      "16 10 24 35\r\n",
+      "17 18 22 24\r\n",
+      "18 1 49 50\r\n",
+      "19 2 49 51\r\n",
+      "20 5 41 43\r\n",
+      "21 21 41 47\r\n",
+      "22 22 39 41\r\n",
+      "23 10 39 49\r\n",
+      "24 18 37 39\r\n",
+      "25 1 69 70\r\n",
+      "26 2 69 71\r\n",
+      "27 24 65 67\r\n",
+      "28 24 63 65\r\n",
+      "29 24 61 63\r\n",
+      "30 24 59 61\r\n",
+      "31 24 58 59\r\n",
+      "32 24 58 67\r\n",
+      "33 25 55 58\r\n",
+      "34 26 53 55\r\n",
+      "35 10 53 69\r\n",
+      "36 18 51 53\r\n",
+      "37 27 83 84\r\n",
+      "38 27 83 85\r\n",
+      "39 10 81 83\r\n",
+      "40 26 78 81\r\n",
+      "41 28 75 78\r\n",
+      "42 28 72 75\r\n",
+      "43 30 71 72\r\n",
+      "44 18 71 81\r\n",
+      "45 3 16 17\r\n",
+      "46 3 16 18\r\n",
+      "47 3 16 19\r\n",
+      "48 3 12 13\r\n",
+      "49 3 12 14\r\n",
+      "50 3 12 15\r\n",
+      "51 4 10 11\r\n",
+      "52 6 7 8\r\n",
+      "53 6 7 9\r\n",
+      "54 8 5 6\r\n",
+      "55 11 1 2\r\n",
+      "56 11 1 3\r\n",
+      "57 11 1 4\r\n",
+      "58 6 29 30\r\n",
+      "59 6 29 31\r\n",
+      "60 6 26 27\r\n",
+      "61 6 26 28\r\n",
+      "62 16 24 25\r\n",
+      "63 17 22 23\r\n",
+      "64 19 47 48\r\n",
+      "65 3 43 44\r\n",
+      "66 3 43 45\r\n",
+      "67 3 43 46\r\n",
+      "68 20 41 42\r\n",
+      "69 16 39 40\r\n",
+      "70 17 37 38\r\n",
+      "71 23 67 68\r\n",
+      "72 23 65 66\r\n",
+      "73 23 63 64\r\n",
+      "74 23 61 62\r\n",
+      "75 23 59 60\r\n",
+      "76 3 55 56\r\n",
+      "77 3 55 57\r\n",
+      "78 16 53 54\r\n",
+      "79 17 51 52\r\n",
+      "80 16 81 82\r\n",
+      "81 3 78 79\r\n",
+      "82 3 78 80\r\n",
+      "83 3 75 76\r\n",
+      "84 3 75 77\r\n",
+      "85 29 72 73\r\n",
+      "86 29 72 74\r\n",
+      "\r\n",
+      "Angles\r\n",
+      "\r\n",
+      "1 1 21 20 22\r\n",
+      "2 3 20 22 24\r\n",
+      "3 5 12 10 16\r\n",
+      "4 10 7 5 20\r\n",
+      "5 12 7 10 12\r\n",
+      "6 12 7 10 16\r\n",
+      "7 16 5 7 10\r\n",
+      "8 17 5 20 21\r\n",
+      "9 18 5 20 22\r\n",
+      "10 22 1 5 7\r\n",
+      "11 23 1 5 20\r\n",
+      "12 1 36 35 37\r\n",
+      "13 3 35 37 39\r\n",
+      "14 24 33 32 34\r\n",
+      "15 26 29 32 33\r\n",
+      "16 26 29 32 34\r\n",
+      "17 10 26 24 35\r\n",
+      "18 28 26 29 32\r\n",
+      "19 31 24 26 29\r\n",
+      "20 17 24 35 36\r\n",
+      "21 18 24 35 37\r\n",
+      "22 34 22 24 26\r\n",
+      "23 35 22 24 35\r\n",
+      "24 1 50 49 51\r\n",
+      "25 3 49 51 53\r\n",
+      "26 36 43 41 47\r\n",
+      "27 39 41 39 49\r\n",
+      "28 43 39 41 43\r\n",
+      "29 44 39 41 47\r\n",
+      "30 17 39 49 50\r\n",
+      "31 18 39 49 51\r\n",
+      "32 45 37 39 41\r\n",
+      "33 35 37 39 49\r\n",
+      "34 1 70 69 71\r\n",
+      "35 46 69 71 72\r\n",
+      "36 3 69 71 81\r\n",
+      "37 48 63 65 67\r\n",
+      "38 48 61 63 65\r\n",
+      "39 48 59 58 67\r\n",
+      "40 48 59 61 63\r\n",
+      "41 48 58 59 61\r\n",
+      "42 48 58 67 65\r\n",
+      "43 50 55 53 69\r\n",
+      "44 51 55 58 59\r\n",
+      "45 51 55 58 67\r\n",
+      "46 54 53 55 58\r\n",
+      "47 17 53 69 70\r\n",
+      "48 18 53 69 71\r\n",
+      "49 55 51 53 55\r\n",
+      "50 35 51 53 69\r\n",
+      "51 56 84 83 85\r\n",
+      "52 57 81 83 84\r\n",
+      "53 57 81 83 85\r\n",
+      "54 50 78 81 83\r\n",
+      "55 59 75 78 81\r\n",
+      "56 62 72 71 81\r\n",
+      "57 63 72 75 78\r\n",
+      "58 65 71 72 75\r\n",
+      "59 55 71 81 78\r\n",
+      "60 35 71 81 83\r\n",
+      "61 2 20 22 23\r\n",
+      "62 4 18 16 19\r\n",
+      "63 4 17 16 18\r\n",
+      "64 4 17 16 19\r\n",
+      "65 4 14 12 15\r\n",
+      "66 4 13 12 14\r\n",
+      "67 4 13 12 15\r\n",
+      "68 6 11 10 12\r\n",
+      "69 6 11 10 16\r\n",
+      "70 7 10 12 13\r\n",
+      "71 7 10 12 14\r\n",
+      "72 7 10 12 15\r\n",
+      "73 7 10 16 17\r\n",
+      "74 7 10 16 18\r\n",
+      "75 7 10 16 19\r\n",
+      "76 8 9 7 10\r\n",
+      "77 9 8 7 9\r\n",
+      "78 8 8 7 10\r\n",
+      "79 11 7 10 11\r\n",
+      "80 13 6 5 7\r\n",
+      "81 14 6 5 20\r\n",
+      "82 15 5 7 8\r\n",
+      "83 15 5 7 9\r\n",
+      "84 19 4 1 5\r\n",
+      "85 20 3 1 4\r\n",
+      "86 19 3 1 5\r\n",
+      "87 20 2 1 3\r\n",
+      "88 20 2 1 4\r\n",
+      "89 19 2 1 5\r\n",
+      "90 21 1 5 6\r\n",
+      "91 2 35 37 38\r\n",
+      "92 25 31 29 32\r\n",
+      "93 9 30 29 31\r\n",
+      "94 25 30 29 32\r\n",
+      "95 27 28 26 29\r\n",
+      "96 9 27 26 28\r\n",
+      "97 27 27 26 29\r\n",
+      "98 27 26 29 30\r\n",
+      "99 27 26 29 31\r\n",
+      "100 29 25 24 26\r\n",
+      "101 30 25 24 35\r\n",
+      "102 15 24 26 27\r\n",
+      "103 15 24 26 28\r\n",
+      "104 32 23 22 24\r\n",
+      "105 33 22 24 25\r\n",
+      "106 2 49 51 52\r\n",
+      "107 4 45 43 46\r\n",
+      "108 4 44 43 45\r\n",
+      "109 4 44 43 46\r\n",
+      "110 37 42 41 43\r\n",
+      "111 38 42 41 47\r\n",
+      "112 7 41 43 44\r\n",
+      "113 7 41 43 45\r\n",
+      "114 7 41 43 46\r\n",
+      "115 40 41 47 48\r\n",
+      "116 41 40 39 41\r\n",
+      "117 30 40 39 49\r\n",
+      "118 42 39 41 42\r\n",
+      "119 32 38 37 39\r\n",
+      "120 33 37 39 40\r\n",
+      "121 47 66 65 67\r\n",
+      "122 47 65 67 68\r\n",
+      "123 47 64 63 65\r\n",
+      "124 47 63 65 66\r\n",
+      "125 47 62 61 63\r\n",
+      "126 47 61 63 64\r\n",
+      "127 47 60 59 61\r\n",
+      "128 47 59 61 62\r\n",
+      "129 47 58 59 60\r\n",
+      "130 47 58 67 68\r\n",
+      "131 49 57 55 58\r\n",
+      "132 4 56 55 57\r\n",
+      "133 49 56 55 58\r\n",
+      "134 52 54 53 55\r\n",
+      "135 30 54 53 69\r\n",
+      "136 53 53 55 56\r\n",
+      "137 53 53 55 57\r\n",
+      "138 32 52 51 53\r\n",
+      "139 33 51 53 54\r\n",
+      "140 30 82 81 83\r\n",
+      "141 53 80 78 81\r\n",
+      "142 4 79 78 80\r\n",
+      "143 53 79 78 81\r\n",
+      "144 52 78 81 82\r\n",
+      "145 58 77 75 78\r\n",
+      "146 4 76 75 77\r\n",
+      "147 58 76 75 78\r\n",
+      "148 58 75 78 79\r\n",
+      "149 58 75 78 80\r\n",
+      "150 60 74 72 75\r\n",
+      "151 61 73 72 74\r\n",
+      "152 60 73 72 75\r\n",
+      "153 58 72 75 76\r\n",
+      "154 58 72 75 77\r\n",
+      "155 64 71 72 73\r\n",
+      "156 64 71 72 74\r\n",
+      "157 33 71 81 82\r\n",
+      "\r\n",
+      "Dihedrals\r\n",
+      "\r\n",
+      "1 2 21 20 22 24\r\n",
+      "2 1 20 22 24 26\r\n",
+      "3 4 20 22 24 26\r\n",
+      "4 5 20 22 24 26\r\n",
+      "5 6 20 22 24 26\r\n",
+      "6 7 20 22 24 35\r\n",
+      "7 8 20 22 24 35\r\n",
+      "8 9 20 22 24 35\r\n",
+      "9 6 20 22 24 35\r\n",
+      "10 12 10 7 5 20\r\n",
+      "11 13 10 7 5 20\r\n",
+      "12 14 10 7 5 20\r\n",
+      "13 15 10 7 5 20\r\n",
+      "14 3 7 5 20 21\r\n",
+      "15 17 7 5 20 22\r\n",
+      "16 18 7 5 20 22\r\n",
+      "17 19 7 5 20 22\r\n",
+      "18 6 7 5 20 22\r\n",
+      "19 20 5 7 10 12\r\n",
+      "20 21 5 7 10 12\r\n",
+      "21 22 5 7 10 12\r\n",
+      "22 23 5 7 10 12\r\n",
+      "23 20 5 7 10 16\r\n",
+      "24 21 5 7 10 16\r\n",
+      "25 22 5 7 10 16\r\n",
+      "26 23 5 7 10 16\r\n",
+      "27 2 5 20 22 24\r\n",
+      "28 24 1 5 7 10\r\n",
+      "29 25 1 5 7 10\r\n",
+      "30 14 1 5 7 10\r\n",
+      "31 26 1 5 7 10\r\n",
+      "32 3 1 5 20 21\r\n",
+      "33 3 1 5 20 22\r\n",
+      "34 2 36 35 37 39\r\n",
+      "35 1 35 37 39 41\r\n",
+      "36 4 35 37 39 41\r\n",
+      "37 5 35 37 39 41\r\n",
+      "38 6 35 37 39 41\r\n",
+      "39 7 35 37 39 49\r\n",
+      "40 8 35 37 39 49\r\n",
+      "41 9 35 37 39 49\r\n",
+      "42 6 35 37 39 49\r\n",
+      "43 27 29 26 24 35\r\n",
+      "44 28 29 26 24 35\r\n",
+      "45 14 29 26 24 35\r\n",
+      "46 29 29 26 24 35\r\n",
+      "47 3 26 24 35 36\r\n",
+      "48 17 26 24 35 37\r\n",
+      "49 18 26 24 35 37\r\n",
+      "50 19 26 24 35 37\r\n",
+      "51 6 26 24 35 37\r\n",
+      "52 30 26 29 32 33\r\n",
+      "53 31 26 29 32 33\r\n",
+      "54 30 26 29 32 34\r\n",
+      "55 31 26 29 32 34\r\n",
+      "56 34 24 26 29 32\r\n",
+      "57 35 24 26 29 32\r\n",
+      "58 36 24 26 29 32\r\n",
+      "59 37 24 26 29 32\r\n",
+      "60 2 24 35 37 39\r\n",
+      "61 38 22 24 26 29\r\n",
+      "62 39 22 24 26 29\r\n",
+      "63 14 22 24 26 29\r\n",
+      "64 40 22 24 26 29\r\n",
+      "65 3 22 24 35 36\r\n",
+      "66 41 22 24 35 37\r\n",
+      "67 42 22 24 35 37\r\n",
+      "68 43 22 24 35 37\r\n",
+      "69 6 22 24 35 37\r\n",
+      "70 2 50 49 51 53\r\n",
+      "71 1 49 51 53 55\r\n",
+      "72 4 49 51 53 55\r\n",
+      "73 5 49 51 53 55\r\n",
+      "74 6 49 51 53 55\r\n",
+      "75 7 49 51 53 69\r\n",
+      "76 8 49 51 53 69\r\n",
+      "77 9 49 51 53 69\r\n",
+      "78 6 49 51 53 69\r\n",
+      "79 44 47 41 39 49\r\n",
+      "80 45 47 41 39 49\r\n",
+      "81 46 47 41 39 49\r\n",
+      "82 47 47 41 39 49\r\n",
+      "83 50 43 41 39 49\r\n",
+      "84 51 43 41 39 49\r\n",
+      "85 52 43 41 39 49\r\n",
+      "86 53 43 41 39 49\r\n",
+      "87 3 41 39 49 50\r\n",
+      "88 17 41 39 49 51\r\n",
+      "89 18 41 39 49 51\r\n",
+      "90 19 41 39 49 51\r\n",
+      "91 6 41 39 49 51\r\n",
+      "92 2 39 49 51 53\r\n",
+      "93 62 37 39 41 43\r\n",
+      "94 63 37 39 41 43\r\n",
+      "95 52 37 39 41 43\r\n",
+      "96 64 37 39 41 43\r\n",
+      "97 65 37 39 41 47\r\n",
+      "98 66 37 39 41 47\r\n",
+      "99 46 37 39 41 47\r\n",
+      "100 67 37 39 41 47\r\n",
+      "101 3 37 39 49 50\r\n",
+      "102 41 37 39 49 51\r\n",
+      "103 42 37 39 49 51\r\n",
+      "104 43 37 39 49 51\r\n",
+      "105 6 37 39 49 51\r\n",
+      "106 2 70 69 71 72\r\n",
+      "107 2 70 69 71 81\r\n",
+      "108 1 69 71 72 75\r\n",
+      "109 68 69 71 72 75\r\n",
+      "110 19 69 71 72 75\r\n",
+      "111 6 69 71 72 75\r\n",
+      "112 1 69 71 81 78\r\n",
+      "113 4 69 71 81 78\r\n",
+      "114 5 69 71 81 78\r\n",
+      "115 6 69 71 81 78\r\n",
+      "116 7 69 71 81 83\r\n",
+      "117 8 69 71 81 83\r\n",
+      "118 9 69 71 81 83\r\n",
+      "119 6 69 71 81 83\r\n",
+      "120 69 61 59 58 67\r\n",
+      "121 69 61 63 65 67\r\n",
+      "122 69 59 58 67 65\r\n",
+      "123 69 59 61 63 65\r\n",
+      "124 70 58 55 53 69\r\n",
+      "125 71 58 55 53 69\r\n",
+      "126 72 58 55 53 69\r\n",
+      "127 73 58 55 53 69\r\n",
+      "128 69 58 59 61 63\r\n",
+      "129 69 58 67 65 63\r\n",
+      "130 3 55 53 69 70\r\n",
+      "131 17 55 53 69 71\r\n",
+      "132 18 55 53 69 71\r\n",
+      "133 19 55 53 69 71\r\n",
+      "134 6 55 53 69 71\r\n",
+      "135 69 55 58 59 61\r\n",
+      "136 69 55 58 67 65\r\n",
+      "137 7 53 55 58 59\r\n",
+      "138 74 53 55 58 59\r\n",
+      "139 49 53 55 58 59\r\n",
+      "140 75 53 55 58 59\r\n",
+      "141 7 53 55 58 67\r\n",
+      "142 74 53 55 58 67\r\n",
+      "143 49 53 55 58 67\r\n",
+      "144 75 53 55 58 67\r\n",
+      "145 2 53 69 71 72\r\n",
+      "146 2 53 69 71 81\r\n",
+      "147 76 51 53 55 58\r\n",
+      "148 77 51 53 55 58\r\n",
+      "149 72 51 53 55 58\r\n",
+      "150 78 51 53 55 58\r\n",
+      "151 3 51 53 69 70\r\n",
+      "152 41 51 53 69 71\r\n",
+      "153 42 51 53 69 71\r\n",
+      "154 43 51 53 69 71\r\n",
+      "155 6 51 53 69 71\r\n",
+      "156 3 78 81 83 84\r\n",
+      "157 3 78 81 83 85\r\n",
+      "158 3 75 72 71 81\r\n",
+      "159 16 75 78 81 83\r\n",
+      "160 3 72 71 81 78\r\n",
+      "161 3 72 71 81 83\r\n",
+      "162 79 72 75 78 81\r\n",
+      "163 80 72 75 78 81\r\n",
+      "164 81 72 75 78 81\r\n",
+      "165 16 71 72 75 78\r\n",
+      "166 16 71 81 78 75\r\n",
+      "167 3 71 81 83 84\r\n",
+      "168 3 71 81 83 85\r\n",
+      "169 82 5 22 20 21\r\n",
+      "170 82 24 37 35 36\r\n",
+      "171 82 29 33 32 34\r\n",
+      "172 82 39 51 49 50\r\n",
+      "173 82 53 71 69 70\r\n",
+      "174 83 59 67 58 55\r\n",
+      "175 82 81 84 83 85\r\n",
+      "176 84 69 72 71 81\r\n",
+      "177 1 21 20 22 23\r\n",
+      "178 2 21 20 22 23\r\n",
+      "179 3 20 22 24 25\r\n",
+      "180 10 15 12 10 16\r\n",
+      "181 10 14 12 10 16\r\n",
+      "182 10 13 12 10 16\r\n",
+      "183 10 12 10 16 17\r\n",
+      "184 10 12 10 16 18\r\n",
+      "185 10 12 10 16 19\r\n",
+      "186 11 11 10 12 13\r\n",
+      "187 11 11 10 12 14\r\n",
+      "188 11 11 10 12 15\r\n",
+      "189 11 11 10 16 17\r\n",
+      "190 11 11 10 16 18\r\n",
+      "191 11 11 10 16 19\r\n",
+      "192 16 9 7 5 20\r\n",
+      "193 11 9 7 10 11\r\n",
+      "194 10 9 7 10 12\r\n",
+      "195 10 9 7 10 16\r\n",
+      "196 16 8 7 5 20\r\n",
+      "197 11 8 7 10 11\r\n",
+      "198 10 8 7 10 12\r\n",
+      "199 10 8 7 10 16\r\n",
+      "200 10 7 10 12 13\r\n",
+      "201 10 7 10 12 14\r\n",
+      "202 10 7 10 12 15\r\n",
+      "203 10 7 10 16 17\r\n",
+      "204 10 7 10 16 18\r\n",
+      "205 10 7 10 16 19\r\n",
+      "206 16 6 5 7 8\r\n",
+      "207 16 6 5 7 9\r\n",
+      "208 16 6 5 7 10\r\n",
+      "209 3 6 5 20 21\r\n",
+      "210 3 6 5 20 22\r\n",
+      "211 10 5 7 10 11\r\n",
+      "212 2 5 20 22 23\r\n",
+      "213 16 4 1 5 6\r\n",
+      "214 16 4 1 5 7\r\n",
+      "215 16 4 1 5 20\r\n",
+      "216 16 3 1 5 6\r\n",
+      "217 16 3 1 5 7\r\n",
+      "218 16 3 1 5 20\r\n",
+      "219 16 2 1 5 6\r\n",
+      "220 16 2 1 5 7\r\n",
+      "221 16 2 1 5 20\r\n",
+      "222 16 1 5 7 8\r\n",
+      "223 16 1 5 7 9\r\n",
+      "224 1 36 35 37 38\r\n",
+      "225 2 36 35 37 38\r\n",
+      "226 3 35 37 39 40\r\n",
+      "227 3 31 29 32 33\r\n",
+      "228 3 31 29 32 34\r\n",
+      "229 3 30 29 32 33\r\n",
+      "230 3 30 29 32 34\r\n",
+      "231 16 28 26 24 35\r\n",
+      "232 11 28 26 29 30\r\n",
+      "233 11 28 26 29 31\r\n",
+      "234 16 28 26 29 32\r\n",
+      "235 16 27 26 24 35\r\n",
+      "236 11 27 26 29 30\r\n",
+      "237 11 27 26 29 31\r\n",
+      "238 16 27 26 29 32\r\n",
+      "239 16 25 24 26 27\r\n",
+      "240 16 25 24 26 28\r\n",
+      "241 16 25 24 26 29\r\n",
+      "242 32 25 24 35 36\r\n",
+      "243 3 25 24 35 36\r\n",
+      "244 33 25 24 35 36\r\n",
+      "245 3 25 24 35 37\r\n",
+      "246 10 24 26 29 30\r\n",
+      "247 10 24 26 29 31\r\n",
+      "248 2 24 35 37 38\r\n",
+      "249 3 23 22 24 25\r\n",
+      "250 3 23 22 24 26\r\n",
+      "251 3 23 22 24 35\r\n",
+      "252 16 22 24 26 27\r\n",
+      "253 16 22 24 26 28\r\n",
+      "254 1 50 49 51 52\r\n",
+      "255 2 50 49 51 52\r\n",
+      "256 3 49 51 53 54\r\n",
+      "257 48 46 43 41 47\r\n",
+      "258 49 46 43 41 47\r\n",
+      "259 48 45 43 41 47\r\n",
+      "260 49 45 43 41 47\r\n",
+      "261 48 44 43 41 47\r\n",
+      "262 49 44 43 41 47\r\n",
+      "263 54 43 41 47 48\r\n",
+      "264 55 43 41 47 48\r\n",
+      "265 56 43 41 47 48\r\n",
+      "266 57 43 41 47 48\r\n",
+      "267 16 42 41 39 49\r\n",
+      "268 16 42 41 43 44\r\n",
+      "269 16 42 41 43 45\r\n",
+      "270 16 42 41 43 46\r\n",
+      "271 58 42 41 47 48\r\n",
+      "272 16 40 39 41 42\r\n",
+      "273 16 40 39 41 43\r\n",
+      "274 48 40 39 41 47\r\n",
+      "275 49 40 39 41 47\r\n",
+      "276 32 40 39 49 50\r\n",
+      "277 3 40 39 49 50\r\n",
+      "278 33 40 39 49 50\r\n",
+      "279 3 40 39 49 51\r\n",
+      "280 10 39 41 43 44\r\n",
+      "281 10 39 41 43 45\r\n",
+      "282 10 39 41 43 46\r\n",
+      "283 59 39 41 47 48\r\n",
+      "284 60 39 41 47 48\r\n",
+      "285 56 39 41 47 48\r\n",
+      "286 61 39 41 47 48\r\n",
+      "287 2 39 49 51 52\r\n",
+      "288 3 38 37 39 40\r\n",
+      "289 3 38 37 39 41\r\n",
+      "290 3 38 37 39 49\r\n",
+      "291 16 37 39 41 42\r\n",
+      "292 3 69 71 72 73\r\n",
+      "293 3 69 71 72 74\r\n",
+      "294 3 69 71 81 82\r\n",
+      "295 69 66 65 67 68\r\n",
+      "296 69 64 63 65 66\r\n",
+      "297 69 64 63 65 67\r\n",
+      "298 69 63 65 67 68\r\n",
+      "299 69 62 61 63 64\r\n",
+      "300 69 62 61 63 65\r\n",
+      "301 69 61 63 65 66\r\n",
+      "302 69 60 59 58 67\r\n",
+      "303 69 60 59 61 62\r\n",
+      "304 69 60 59 61 63\r\n",
+      "305 69 59 58 67 68\r\n",
+      "306 69 59 61 63 64\r\n",
+      "307 69 58 59 61 62\r\n",
+      "308 69 58 67 65 66\r\n",
+      "309 16 57 55 53 69\r\n",
+      "310 3 57 55 58 59\r\n",
+      "311 3 57 55 58 67\r\n",
+      "312 16 56 55 53 69\r\n",
+      "313 3 56 55 58 59\r\n",
+      "314 3 56 55 58 67\r\n",
+      "315 69 55 58 59 60\r\n",
+      "316 69 55 58 67 68\r\n",
+      "317 16 54 53 55 56\r\n",
+      "318 16 54 53 55 57\r\n",
+      "319 16 54 53 55 58\r\n",
+      "320 32 54 53 69 70\r\n",
+      "321 3 54 53 69 70\r\n",
+      "322 33 54 53 69 70\r\n",
+      "323 3 54 53 69 71\r\n",
+      "324 3 52 51 53 54\r\n",
+      "325 3 52 51 53 55\r\n",
+      "326 3 52 51 53 69\r\n",
+      "327 16 51 53 55 56\r\n",
+      "328 16 51 53 55 57\r\n",
+      "329 3 82 81 83 84\r\n",
+      "330 3 82 81 83 85\r\n",
+      "331 16 80 78 81 82\r\n",
+      "332 16 80 78 81 83\r\n",
+      "333 16 79 78 81 82\r\n",
+      "334 16 79 78 81 83\r\n",
+      "335 11 77 75 78 79\r\n",
+      "336 11 77 75 78 80\r\n",
+      "337 10 77 75 78 81\r\n",
+      "338 11 76 75 78 79\r\n",
+      "339 11 76 75 78 80\r\n",
+      "340 10 76 75 78 81\r\n",
+      "341 16 75 78 81 82\r\n",
+      "342 3 74 72 71 81\r\n",
+      "343 16 74 72 75 76\r\n",
+      "344 16 74 72 75 77\r\n",
+      "345 16 74 72 75 78\r\n",
+      "346 3 73 72 71 81\r\n",
+      "347 16 73 72 75 76\r\n",
+      "348 16 73 72 75 77\r\n",
+      "349 16 73 72 75 78\r\n",
+      "350 3 72 71 81 82\r\n",
+      "351 10 72 75 78 79\r\n",
+      "352 10 72 75 78 80\r\n",
+      "353 16 71 72 75 76\r\n",
+      "354 16 71 72 75 77\r\n",
+      "355 16 71 81 78 79\r\n",
+      "356 16 71 81 78 80\r\n",
+      "357 83 20 24 22 23\r\n",
+      "358 83 35 39 37 38\r\n",
+      "359 83 58 65 67 68\r\n",
+      "360 83 63 67 65 66\r\n",
+      "361 83 61 65 63 64\r\n",
+      "362 83 59 63 61 62\r\n",
+      "363 83 58 61 59 60\r\n",
+      "364 83 49 53 51 52\r\n",
+      "\r\n",
       "\n"
      ]
     }
    ],
    "source": [
-    "data = mdmol.energy_model.get_lammps_data()\n"
+    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[57])\n",
+    "mdmol.calculate()\n",
+    "mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
+    "                     temperature=300.0*u.kelvin, frame_interval=40.0*u.fs)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 15,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": [
+    "def apply_user_force(x, y, z):\n",
+    "    vec = [x, y, z]\n",
+    "    if all(v==0.0 for v in vec):\n",
+    "        return;\n",
+    "    vec = vec * u.angstrom\n",
+    "    mdmol.energy_model.apply_force(vec)\n",
+    "    mytraj = mdmol.run(200*u.fs)\n",
+    "    \n",
+    "    for step in mytraj:\n",
+    "        mdmol.energy_model.render_molecule(traj=step)\n",
+    "        canvas.set_positions(step.positions.value_in(u.angstrom))\n",
+    "#     for step in xrange(5):\n",
+    "#         mdmol.run(50 * u.fs)\n",
+    "#         mdmol.energy_model.render_molecule()\n",
+    "#         canvas.set_positions()\n",
+    "    \n",
+    "    mdmol.energy_model.finish_interaction()\n",
+    "    canvas.set_positions()\n",
+    "    \n",
+    "#     mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[657])\n",
+    "#     mdmol.calculate()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 16,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
     {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "LAMMPS data file for default_name\n",
-      "\n",
-      "148 atoms\n",
-      "149 bonds\n",
-      "274 angles\n",
-      "650 dihedrals\n",
-      "0 impropers\n",
-      "\n",
-      "11 atom types\n",
-      "30 bond types\n",
-      "67 angle types\n",
-      "93 dihedral types\n",
-      "\n",
-      "-53.255 58.844618499999996 xlo xhi\n",
-      "-40.264713900000004 79.2298095 ylo yhi\n",
-      "-34.146 78.3984322 zlo zhi\n",
-      "\n",
-      "Masses\n",
-      "\n",
-      "1 14.01\n",
-      "2 1.008\n",
-      "3 12.01\n",
-      "4 1.008\n",
-      "5 1.008\n",
-      "6 12.01\n",
-      "7 16.0\n",
-      "8 1.008\n",
-      "9 16.0\n",
-      "10 1.008\n",
-      "11 1.008\n",
-      "\n",
-      "Pair Coeffs\n",
-      "\n",
-      "1 0.16999999991766696 3.2499985240310356\n",
-      "2 0.015700000004219245 1.069078461720523\n",
-      "3 0.10939999991572773 3.399669508450741\n",
-      "4 0.015700000062726104 1.9599771790073583\n",
-      "5 0.01570000002623629 2.649532787260222\n",
-      "6 0.08600000012835884 3.399669507944831\n",
-      "7 0.20999999984182244 2.9599219016446874\n",
-      "8 0.01570000009846142 2.4713530426421655\n",
-      "9 0.2104000002486992 3.066473387458142\n",
-      "10 0.0 0.0\n",
-      "11 0.015000000064220668 2.5996424587350853\n",
-      "\n",
-      "Bond Coeffs\n",
-      "\n",
-      "1 570.0 1.229\n",
-      "2 490.0 1.335\n",
-      "3 656.0 1.25\n",
-      "4 340.0 1.09\n",
-      "5 317.0 1.522\n",
-      "6 310.0 1.526\n",
-      "7 340.0 1.09\n",
-      "8 310.0 1.526\n",
-      "9 317.0 1.522\n",
-      "10 434.0 1.01\n",
-      "11 367.0 1.471\n",
-      "12 553.0 0.96\n",
-      "13 340.0 1.09\n",
-      "14 340.0 1.09\n",
-      "15 310.0 1.526\n",
-      "16 320.0 1.41\n",
-      "17 340.0 1.09\n",
-      "18 310.0 1.526\n",
-      "19 434.0 1.01\n",
-      "20 337.0 1.449\n",
-      "21 367.0 1.08\n",
-      "22 469.0 1.4\n",
-      "23 317.0 1.51\n",
-      "24 310.0 1.526\n",
-      "25 310.0 1.526\n",
-      "26 340.0 1.09\n",
-      "27 337.0 1.449\n",
-      "28 340.0 1.09\n",
-      "29 310.0 1.526\n",
-      "30 656.0 1.25\n",
-      "\n",
-      "Angle Coeffs\n",
-      "\n",
-      "1 80.0 122.90005267195104\n",
-      "2 50.0 120.00005142908158\n",
-      "3 50.0 121.90005224337536\n",
-      "4 80.0 126.00005400053564\n",
-      "5 50.0 109.50004692903693\n",
-      "6 35.0 109.50004692903693\n",
-      "7 70.0 117.00005014335451\n",
-      "8 50.0 109.50004692903693\n",
-      "9 63.0 111.10004761475803\n",
-      "10 63.0 111.10004761475803\n",
-      "11 50.0 109.50004692903693\n",
-      "12 50.0 109.50004692903693\n",
-      "13 50.0 109.50004692903693\n",
-      "14 40.0 109.50004692903693\n",
-      "15 80.0 120.40005160051184\n",
-      "16 70.0 116.60004997192425\n",
-      "17 50.0 109.50004692903693\n",
-      "18 35.0 109.50004692903693\n",
-      "19 50.0 109.50004692903693\n",
-      "20 80.0 111.20004765761558\n",
-      "21 80.0 111.20004765761558\n",
-      "22 35.0 109.50004692903693\n",
-      "23 50.0 109.50004692903693\n",
-      "24 50.0 109.50004692903693\n",
-      "25 50.0 109.50004692903693\n",
-      "26 63.0 111.10004761475803\n",
-      "27 50.0 109.50004692903693\n",
-      "28 55.0 108.50004650046124\n",
-      "29 50.0 109.50004692903693\n",
-      "30 50.0 109.50004692903693\n",
-      "31 50.0 109.50004692903693\n",
-      "32 40.0 109.50004692903693\n",
-      "33 50.0 109.50004692903693\n",
-      "34 50.0 118.04005047448166\n",
-      "35 50.0 109.50004692903693\n",
-      "36 80.0 109.70004701475206\n",
-      "37 63.0 110.10004718618234\n",
-      "38 50.0 121.90005224337536\n",
-      "39 50.0 120.00005142908158\n",
-      "40 63.0 120.00005142908158\n",
-      "41 50.0 109.50004692903693\n",
-      "42 63.0 111.10004761475803\n",
-      "43 70.0 120.00005142908158\n",
-      "44 50.0 109.50004692903693\n",
-      "45 50.0 109.50004692903693\n",
-      "46 63.0 114.00004885762748\n",
-      "47 80.0 109.70004701475206\n",
-      "48 50.0 109.50004692903693\n",
-      "49 40.0 109.50004692903693\n",
-      "50 50.0 109.50004692903693\n",
-      "51 35.0 109.50004692903693\n",
-      "52 50.0 118.0000505719302\n",
-      "53 40.0 109.50004692903693\n",
-      "54 50.0 109.50004692903693\n",
-      "55 80.0 109.70004701475206\n",
-      "56 40.0 109.50004692903693\n",
-      "57 50.0 109.50004692903693\n",
-      "58 50.0 109.50004692903693\n",
-      "59 50.0 109.50004692903693\n",
-      "60 40.0 109.50004692903693\n",
-      "61 50.0 109.50004692903693\n",
-      "62 40.0 109.50004692903693\n",
-      "63 80.0 109.70004701475206\n",
-      "64 63.0 111.10004761475803\n",
-      "65 50.0 109.50004692903693\n",
-      "66 80.0 126.00005400053564\n",
-      "67 70.0 117.00005014335451\n",
-      "\n",
-      "Dihedral Coeffs\n",
-      "\n",
-      "1 2.0 1 1\n",
-      "2 2.5 -1 2\n",
-      "3 0.0 1 2\n",
-      "4 1.8 1 2\n",
-      "5 0.8 1 3\n",
-      "6 0.0 1 4\n",
-      "7 0.0 1 1\n",
-      "8 0.27 1 2\n",
-      "9 0.42 1 3\n",
-      "10 0.421 -1 1\n",
-      "11 0.393 -1 2\n",
-      "12 0.144 1 3\n",
-      "13 0.145 1 4\n",
-      "14 0.155555556 1 3\n",
-      "15 0.15 1 3\n",
-      "16 0.2 1 1\n",
-      "17 0.2 1 2\n",
-      "18 0.4 1 3\n",
-      "19 0.39 -1 2\n",
-      "20 0.064 1 4\n",
-      "21 0.16 1 3\n",
-      "22 1.367 -1 1\n",
-      "23 0.222 -1 2\n",
-      "24 0.608 -1 3\n",
-      "25 0.056 -1 4\n",
-      "26 0.1 -1 1\n",
-      "27 0.184 -1 2\n",
-      "28 0.078 1 4\n",
-      "29 0.697 -1 1\n",
-      "30 0.119 -1 2\n",
-      "31 0.315 1 3\n",
-      "32 0.156 1 4\n",
-      "33 0.25 1 1\n",
-      "34 0.0 1 3\n",
-      "35 0.406 -1 1\n",
-      "36 0.289 -1 2\n",
-      "37 0.148 1 3\n",
-      "38 0.112 1 4\n",
-      "39 0.643 1 1\n",
-      "40 0.079 -1 2\n",
-      "41 0.236 1 3\n",
-      "42 0.048 1 4\n",
-      "43 0.166666667 1 3\n",
-      "44 0.8 1 1\n",
-      "45 0.08 -1 3\n",
-      "46 0.006 -1 1\n",
-      "47 0.251 1 2\n",
-      "48 0.013 1 4\n",
-      "49 0.337 1 1\n",
-      "50 0.216 -1 2\n",
-      "51 0.001 -1 4\n",
-      "52 0.674 1 1\n",
-      "53 0.006 1 2\n",
-      "54 0.095 1 4\n",
-      "55 0.45 -1 1\n",
-      "56 1.58 -1 2\n",
-      "57 0.55 -1 3\n",
-      "58 2.0 1 2\n",
-      "59 3.625 -1 2\n",
-      "60 0.055 1 1\n",
-      "61 0.469 -1 2\n",
-      "62 0.192 1 3\n",
-      "63 0.012 -1 4\n",
-      "64 0.069 -1 2\n",
-      "65 0.048 -1 4\n",
-      "66 0.012 -1 1\n",
-      "67 0.29 -1 2\n",
-      "68 0.007 -1 4\n",
-      "69 0.2 -1 1\n",
-      "70 0.25 -1 2\n",
-      "71 0.18 1 3\n",
-      "72 0.706 1 1\n",
-      "73 0.62 -1 2\n",
-      "74 0.19 1 4\n",
-      "75 0.379 1 1\n",
-      "76 0.027 -1 2\n",
-      "77 0.142 1 3\n",
-      "78 0.179 1 4\n",
-      "79 0.098 1 1\n",
-      "80 0.259 -1 2\n",
-      "81 0.073 1 4\n",
-      "82 0.424 1 1\n",
-      "83 0.459 -1 2\n",
-      "84 0.058 1 3\n",
-      "85 0.154 1 4\n",
-      "86 0.769 -1 2\n",
-      "87 0.031 -1 4\n",
-      "88 2.154 -1 1\n",
-      "89 0.647 -1 2\n",
-      "90 0.089 1 4\n",
-      "91 10.5 -1 2\n",
-      "92 1.1 -1 2\n",
-      "93 1.0 -1 2\n",
-      "\n",
-      "Atoms\n",
-      "\n",
-      "1 0 1 0.0017 7.938 27.442 19.282\n",
-      "2 0 2 0.2391 8.5523104 26.658603 19.4523315\n",
-      "3 0 2 0.2391 8.3130327 28.2558848 19.747878\n",
-      "4 0 2 0.2391 7.7243017 27.478446 18.2955395\n",
-      "5 0 3 0.05879999999999999 6.67 27.173 19.94\n",
-      "6 0 4 0.1202 6.4576124 27.949937 20.6744111\n",
-      "7 0 3 0.0909 5.536 27.153 18.905\n",
-      "8 0 5 -0.023200000000000002 5.7610083 26.360864 18.1908634\n",
-      "9 0 5 -0.023200000000000002 4.6149949 26.9120552 19.4358438\n",
-      "10 0 3 -0.0236 5.362 28.483 18.156\n",
-      "11 0 5 -0.0315 5.0252173 29.2298095 18.874995\n",
-      "12 0 5 -0.0315 6.3434803 28.7638404 17.7739997\n",
-      "13 0 6 0.8086999994512218 4.373 28.407 17.004\n",
-      "14 0 7 -0.8189000016463344 3.201 28.052 17.242\n",
-      "15 0 7 -0.8189000016463344 4.769 28.715 15.854\n",
-      "16 0 6 0.5620999983536655 6.745 25.834 20.688\n",
-      "17 0 7 -0.5889000016463344 7.26 24.832 20.172\n",
-      "18 0 1 -0.4157 6.262 25.826 21.924\n",
-      "19 0 2 0.27190000000000003 5.8859985 26.666739 22.3385842\n",
-      "20 0 3 -0.038900000000000004 6.251 24.597 22.717\n",
-      "21 0 8 0.1007 6.8345393 23.8314885 22.2055576\n",
-      "22 0 3 0.3654 6.835 24.805 24.111\n",
-      "23 0 8 0.0043 6.7086407 23.8891447 24.6883584\n",
-      "24 0 3 -0.2438 8.31 25.148 24.024\n",
-      "25 0 5 0.06420000000000001 8.4371258 26.0640615 23.4471378\n",
-      "26 0 5 0.06420000000000001 8.7096883 25.292861 25.0276751\n",
-      "27 0 5 0.06420000000000001 8.8446185 24.3339054 23.5345782\n",
-      "28 0 9 -0.6760999983536655 6.134 25.868 24.757\n",
-      "29 0 10 0.4102 6.497263 26.0036624 25.6352005\n",
-      "30 0 6 0.5973000005487781 4.81 24.135 22.868\n",
-      "31 0 7 -0.5679000016463344 3.882 24.944 22.86\n",
-      "32 0 1 -0.4157 4.627 22.826 23.001\n",
-      "33 0 2 0.27190000000000003 5.4239262 22.2055117 22.9994908\n",
-      "34 0 3 -0.0024 3.301 22.245 23.141\n",
-      "35 0 8 0.09779999999999998 2.5904904 23.0037029 23.4690933\n",
-      "36 0 3 -0.034300000000000004 2.836 21.69 21.793\n",
-      "37 0 5 0.0295 3.6122523 21.0091682 21.4437154\n",
-      "38 0 5 0.0295 1.8842852 21.1608645 21.8415253\n",
-      "39 0 6 0.0118 2.686 22.748 20.738\n",
-      "40 0 6 -0.1256 3.776 23.144 19.973\n",
-      "41 0 11 0.13299999999999998 4.7281356 22.6271827 20.0931566\n",
-      "42 0 6 -0.1704 3.661 24.194 19.056\n",
-      "43 0 11 0.143 4.5218755 24.4995216 18.4613148\n",
-      "44 0 6 -0.10719999999999999 2.441 24.85 18.904\n",
-      "45 0 11 0.12969999999999998 2.3487737 25.6700563 18.1918891\n",
-      "46 0 6 -0.1704 1.339 24.458 19.662\n",
-      "47 0 11 0.143 0.3814516 24.9657252 19.5461713\n",
-      "48 0 6 -0.1256 1.467 23.407 20.575\n",
-      "49 0 11 0.13299999999999998 0.6086692 23.0938449 21.1693922\n",
-      "50 0 6 0.5973000005487781 3.342 21.129 24.166\n",
-      "51 0 7 -0.5679000016463344 4.404 20.554 24.413\n",
-      "52 0 1 -0.25479999999999997 2.195 20.816 24.794\n",
-      "53 0 3 0.0192 0.893 21.496 24.682\n",
-      "54 0 8 0.039099999999999996 0.349422 21.1242394 23.813428\n",
-      "55 0 8 0.039099999999999996 1.0391313 22.5718299 24.5853842\n",
-      "56 0 3 0.0189 0.234 21.122 25.978\n",
-      "57 0 5 0.0213 -0.8505723 21.1829188 25.8880507\n",
-      "58 0 5 0.0213 0.5688803 21.7783279 26.7812374\n",
-      "59 0 3 -0.007 0.686 19.71 26.216\n",
-      "60 0 5 0.0253 0.1199255 19.0616843 25.5471611\n",
-      "61 0 5 0.0253 0.6020643 19.3393435 27.2376008\n",
-      "62 0 3 -0.0266 2.151 19.74 25.792\n",
-      "63 0 8 0.06409999999999999 2.8356578 19.9799578 26.6054877\n",
-      "64 0 6 0.5896000010975563 2.559 18.416 25.16\n",
-      "65 0 7 -0.5747999978048874 2.32 18.174 23.964\n",
-      "66 0 1 -0.4157 3.177 17.567 25.974\n",
-      "67 0 2 0.27190000000000003 3.3841392 17.8404635 26.9239528\n",
-      "68 0 3 -0.0518 3.592 16.251 25.532\n",
-      "69 0 8 0.09219999999999999 4.4025354 16.3318043 24.8077057\n",
-      "70 0 3 -0.1102 4.09 15.446 26.736\n",
-      "71 0 5 0.0457 4.9974869 15.9563527 27.0586559\n",
-      "72 0 5 0.0457 3.3406507 15.5044929 27.5254012\n",
-      "73 0 3 0.35309999999999997 4.407 13.981 26.443\n",
-      "74 0 5 -0.0361 3.5377945 13.512059 25.9818309\n",
-      "75 0 3 -0.41209999999999997 5.598 13.881 25.499\n",
-      "76 0 5 0.09999999999999999 6.4677684 14.3493506 25.9597053\n",
-      "77 0 5 0.09999999999999999 5.8151121 12.8321149 25.2970019\n",
-      "78 0 5 0.09999999999999999 5.364706 14.3898659 24.5637301\n",
-      "79 0 3 -0.41209999999999997 4.685 13.244 27.755\n",
-      "80 0 5 0.09999999999999999 3.8071411 13.3028068 28.3984322\n",
-      "81 0 5 0.09999999999999999 4.9110497 12.1987177 27.5443159\n",
-      "82 0 5 0.09999999999999999 5.5351048 13.7047775 28.2580953\n",
-      "83 0 6 0.5973000005487781 2.453 15.499 24.859\n",
-      "84 0 7 -0.5679000016463344 2.63 14.941 23.782\n",
-      "85 0 1 -0.5163 1.271 15.511 25.47\n",
-      "86 0 2 0.2936 1.1313207 15.9674311 26.3600897\n",
-      "87 0 3 0.038099999999999995 0.163 14.754 24.9\n",
-      "88 0 8 0.088 0.4557765 13.7143264 24.7535077\n",
-      "89 0 3 -0.030299999999999997 -1.038 14.795 25.848\n",
-      "90 0 5 -0.0122 -0.6813189 14.7063596 26.874168\n",
-      "91 0 5 -0.0122 -1.5154679 15.7654319 25.7124038\n",
-      "92 0 6 0.7993999989024436 -2.043 13.693 25.565\n",
-      "93 0 7 -0.8013999989024437 -1.635 12.534 25.462\n",
-      "94 0 7 -0.8013999989024437 -3.255 13.989 25.469\n",
-      "95 0 6 0.5366000000000001 -0.227 15.218 23.5\n",
-      "96 0 7 -0.5819000016463345 -0.656 14.421 22.674\n",
-      "97 0 1 -0.4157 -0.084 16.513 23.246\n",
-      "98 0 2 0.27190000000000003 0.2209852 17.1507875 23.9673255\n",
-      "99 0 3 -0.08750000000000001 -0.395 17.055 21.933\n",
-      "100 0 8 0.09689999999999999 -1.3610169 16.695253 21.5787506\n",
-      "101 0 3 0.2985 -0.437 18.589 22.0\n",
-      "102 0 5 -0.029699999999999997 0.4627249 18.9481836 22.4995814\n",
-      "103 0 3 -0.3192 -0.508 19.176 20.604\n",
-      "104 0 5 0.07909999999999999 -1.4077669 18.8176113 20.103922\n",
-      "105 0 5 0.07909999999999999 -0.5371536 20.2637453 20.6677231\n",
-      "106 0 5 0.07909999999999999 0.3698021 18.869278 20.035241\n",
-      "107 0 3 -0.3192 -1.65 19.012 22.812\n",
-      "108 0 5 0.07909999999999999 -1.5752652 18.6009573 23.8187575\n",
-      "109 0 5 0.07909999999999999 -1.6901141 20.0999054 22.8663353\n",
-      "110 0 5 0.07909999999999999 -2.555852 18.6389509 22.334122\n",
-      "111 0 6 0.5973000005487781 0.644 16.606 20.902\n",
-      "112 0 7 -0.5679000016463344 0.305 16.224 19.783\n",
-      "113 0 1 -0.4157 1.918 16.629 21.28\n",
-      "114 0 2 0.27190000000000003 2.1922349 16.9725172 22.1893352\n",
-      "115 0 3 -0.0518 2.964 16.231 20.348\n",
-      "116 0 8 0.09219999999999999 2.8257847 16.7362219 19.3920991\n",
-      "117 0 3 -0.1102 4.342 16.615 20.912\n",
-      "118 0 5 0.0457 4.3750384 16.2228358 21.9284718\n",
-      "119 0 5 0.0457 5.1025816 16.1207824 20.307546\n",
-      "120 0 3 0.35309999999999997 4.613 18.134 20.938\n",
-      "121 0 5 -0.0361 3.7969914 18.6349465 21.4588487\n",
-      "122 0 3 -0.41209999999999997 5.914 18.416 21.652\n",
-      "123 0 5 0.09999999999999999 6.730599 17.9157271 21.1314311\n",
-      "124 0 5 0.09999999999999999 6.0963654 19.4905567 21.6650975\n",
-      "125 0 5 0.09999999999999999 5.855129 18.0454862 22.6754032\n",
-      "126 0 3 -0.41209999999999997 4.677 18.68 19.52\n",
-      "127 0 5 0.09999999999999999 3.7283198 18.4955635 19.0159282\n",
-      "128 0 5 0.09999999999999999 4.8686585 19.7525587 19.5514017\n",
-      "129 0 5 0.09999999999999999 5.4799562 18.1837587 18.9749267\n",
-      "130 0 6 0.5973000005487781 2.899 14.741 20.03\n",
-      "131 0 7 -0.5679000016463344 3.188 14.326 18.909\n",
-      "132 0 1 -0.3821 2.494 13.932 21.003\n",
-      "133 0 2 0.2681 2.253189 14.2946812 21.9143571\n",
-      "134 0 3 -0.3438 2.396 12.499 20.784\n",
-      "135 0 8 0.1438 3.2180644 12.1423119 20.1634495\n",
-      "136 0 3 0.194 2.428 11.736 22.137\n",
-      "137 0 5 0.0308 1.6824627 12.1669591 22.8052422\n",
-      "138 0 3 -0.3064 2.123 10.255 21.922\n",
-      "139 0 5 0.0836 2.868436 9.8232094 21.2541804\n",
-      "140 0 5 0.0836 2.149468 9.7352861 22.8797564\n",
-      "141 0 5 0.0836 1.1331113 10.1480352 21.4784004\n",
-      "142 0 3 -0.3064 3.783 11.898 22.778\n",
-      "143 0 5 0.0836 3.9778112 12.9557991 22.9546682\n",
-      "144 0 5 0.0836 3.8030627 11.3619666 23.7268758\n",
-      "145 0 5 0.0836 4.549129 11.4935222 22.1165283\n",
-      "146 0 6 0.835 1.118 12.099 20.063\n",
-      "147 0 7 -0.817300000548778 1.143 11.292 19.138\n",
-      "148 0 7 -0.817300000548778 0.0364896 12.5759095 20.3996484\n",
-      "\n",
-      "Bonds\n",
-      "\n",
-      "1 4 10 11\n",
-      "2 4 10 12\n",
-      "3 4 7 8\n",
-      "4 4 7 9\n",
-      "5 7 5 6\n",
-      "6 10 1 2\n",
-      "7 10 1 3\n",
-      "8 10 1 4\n",
-      "9 12 28 29\n",
-      "10 13 24 25\n",
-      "11 13 24 26\n",
-      "12 13 24 27\n",
-      "13 14 22 23\n",
-      "14 17 20 21\n",
-      "15 19 18 19\n",
-      "16 21 48 49\n",
-      "17 21 46 47\n",
-      "18 21 44 45\n",
-      "19 21 42 43\n",
-      "20 21 40 41\n",
-      "21 13 36 37\n",
-      "22 13 36 38\n",
-      "23 17 34 35\n",
-      "24 19 32 33\n",
-      "25 17 62 63\n",
-      "26 13 59 60\n",
-      "27 13 59 61\n",
-      "28 13 56 57\n",
-      "29 13 56 58\n",
-      "30 26 53 54\n",
-      "31 26 53 55\n",
-      "32 13 79 80\n",
-      "33 13 79 81\n",
-      "34 13 79 82\n",
-      "35 13 75 76\n",
-      "36 13 75 77\n",
-      "37 13 75 78\n",
-      "38 28 73 74\n",
-      "39 4 70 71\n",
-      "40 4 70 72\n",
-      "41 17 68 69\n",
-      "42 19 66 67\n",
-      "43 4 89 90\n",
-      "44 4 89 91\n",
-      "45 17 87 88\n",
-      "46 19 85 86\n",
-      "47 13 107 108\n",
-      "48 13 107 109\n",
-      "49 13 107 110\n",
-      "50 13 103 104\n",
-      "51 13 103 105\n",
-      "52 13 103 106\n",
-      "53 28 101 102\n",
-      "54 17 99 100\n",
-      "55 19 97 98\n",
-      "56 13 126 127\n",
-      "57 13 126 128\n",
-      "58 13 126 129\n",
-      "59 13 122 123\n",
-      "60 13 122 124\n",
-      "61 13 122 125\n",
-      "62 28 120 121\n",
-      "63 4 117 118\n",
-      "64 4 117 119\n",
-      "65 17 115 116\n",
-      "66 19 113 114\n",
-      "67 13 142 143\n",
-      "68 13 142 144\n",
-      "69 13 142 145\n",
-      "70 13 138 139\n",
-      "71 13 138 140\n",
-      "72 13 138 141\n",
-      "73 28 136 137\n",
-      "74 17 134 135\n",
-      "75 19 132 133\n",
-      "76 1 16 17\n",
-      "77 2 16 18\n",
-      "78 3 13 14\n",
-      "79 3 13 15\n",
-      "80 5 10 13\n",
-      "81 6 7 10\n",
-      "82 8 5 7\n",
-      "83 9 5 16\n",
-      "84 11 1 5\n",
-      "85 1 30 31\n",
-      "86 2 30 32\n",
-      "87 15 22 24\n",
-      "88 16 22 28\n",
-      "89 18 20 22\n",
-      "90 9 20 30\n",
-      "91 20 18 20\n",
-      "92 1 50 51\n",
-      "93 2 50 52\n",
-      "94 22 46 48\n",
-      "95 22 44 46\n",
-      "96 22 42 44\n",
-      "97 22 40 42\n",
-      "98 22 39 40\n",
-      "99 22 39 48\n",
-      "100 23 36 39\n",
-      "101 24 34 36\n",
-      "102 9 34 50\n",
-      "103 20 32 34\n",
-      "104 1 64 65\n",
-      "105 2 64 66\n",
-      "106 9 62 64\n",
-      "107 24 59 62\n",
-      "108 25 56 59\n",
-      "109 25 53 56\n",
-      "110 27 52 53\n",
-      "111 20 52 62\n",
-      "112 1 83 84\n",
-      "113 2 83 85\n",
-      "114 15 73 75\n",
-      "115 15 73 79\n",
-      "116 29 70 73\n",
-      "117 8 68 70\n",
-      "118 9 68 83\n",
-      "119 20 66 68\n",
-      "120 1 95 96\n",
-      "121 2 95 97\n",
-      "122 3 92 93\n",
-      "123 3 92 94\n",
-      "124 5 89 92\n",
-      "125 8 87 89\n",
-      "126 9 87 95\n",
-      "127 20 85 87\n",
-      "128 1 111 112\n",
-      "129 2 111 113\n",
-      "130 15 101 103\n",
-      "131 15 101 107\n",
-      "132 18 99 101\n",
-      "133 9 99 111\n",
-      "134 20 97 99\n",
-      "135 1 130 131\n",
-      "136 2 130 132\n",
-      "137 15 120 122\n",
-      "138 15 120 126\n",
-      "139 29 117 120\n",
-      "140 8 115 117\n",
-      "141 9 115 130\n",
-      "142 20 113 115\n",
-      "143 30 146 147\n",
-      "144 30 146 148\n",
-      "145 15 136 138\n",
-      "146 15 136 142\n",
-      "147 18 134 136\n",
-      "148 9 134 146\n",
-      "149 20 132 134\n",
-      "\n",
-      "Angles\n",
-      "\n",
-      "1 2 16 18 19\n",
-      "2 5 12 10 13\n",
-      "3 6 11 10 12\n",
-      "4 5 11 10 13\n",
-      "5 8 9 7 10\n",
-      "6 6 8 7 9\n",
-      "7 8 8 7 10\n",
-      "8 8 7 10 11\n",
-      "9 8 7 10 12\n",
-      "10 11 6 5 7\n",
-      "11 12 6 5 16\n",
-      "12 13 5 7 8\n",
-      "13 13 5 7 9\n",
-      "14 17 4 1 5\n",
-      "15 18 3 1 4\n",
-      "16 17 3 1 5\n",
-      "17 18 2 1 3\n",
-      "18 18 2 1 4\n",
-      "19 17 2 1 5\n",
-      "20 19 1 5 6\n",
-      "21 2 30 32 33\n",
-      "22 22 26 24 27\n",
-      "23 22 25 24 26\n",
-      "24 22 25 24 27\n",
-      "25 24 23 22 24\n",
-      "26 25 23 22 28\n",
-      "27 27 22 24 25\n",
-      "28 27 22 24 26\n",
-      "29 27 22 24 27\n",
-      "30 28 22 28 29\n",
-      "31 29 21 20 22\n",
-      "32 30 21 20 30\n",
-      "33 31 20 22 23\n",
-      "34 34 19 18 20\n",
-      "35 35 18 20 21\n",
-      "36 39 47 46 48\n",
-      "37 39 46 48 49\n",
-      "38 39 45 44 46\n",
-      "39 39 44 46 47\n",
-      "40 39 43 42 44\n",
-      "41 39 42 44 45\n",
-      "42 39 41 40 42\n",
-      "43 39 40 42 43\n",
-      "44 39 39 40 41\n",
-      "45 39 39 48 49\n",
-      "46 41 38 36 39\n",
-      "47 22 37 36 38\n",
-      "48 41 37 36 39\n",
-      "49 44 35 34 36\n",
-      "50 30 35 34 50\n",
-      "51 45 34 36 37\n",
-      "52 45 34 36 38\n",
-      "53 34 33 32 34\n",
-      "54 35 32 34 35\n",
-      "55 2 64 66 67\n",
-      "56 30 63 62 64\n",
-      "57 45 61 59 62\n",
-      "58 22 60 59 61\n",
-      "59 45 60 59 62\n",
-      "60 44 59 62 63\n",
-      "61 48 58 56 59\n",
-      "62 22 57 56 58\n",
-      "63 48 57 56 59\n",
-      "64 48 56 59 60\n",
-      "65 48 56 59 61\n",
-      "66 50 55 53 56\n",
-      "67 51 54 53 55\n",
-      "68 50 54 53 56\n",
-      "69 48 53 56 57\n",
-      "70 48 53 56 58\n",
-      "71 54 52 53 54\n",
-      "72 54 52 53 55\n",
-      "73 35 52 62 63\n",
-      "74 2 83 85 86\n",
-      "75 22 81 79 82\n",
-      "76 22 80 79 81\n",
-      "77 22 80 79 82\n",
-      "78 22 77 75 78\n",
-      "79 22 76 75 77\n",
-      "80 22 76 75 78\n",
-      "81 57 74 73 75\n",
-      "82 57 74 73 79\n",
-      "83 27 73 75 76\n",
-      "84 27 73 75 77\n",
-      "85 27 73 75 78\n",
-      "86 27 73 79 80\n",
-      "87 27 73 79 81\n",
-      "88 27 73 79 82\n",
-      "89 58 72 70 73\n",
-      "90 6 71 70 72\n",
-      "91 58 71 70 73\n",
-      "92 59 70 73 74\n",
-      "93 61 69 68 70\n",
-      "94 30 69 68 83\n",
-      "95 13 68 70 71\n",
-      "96 13 68 70 72\n",
-      "97 34 67 66 68\n",
-      "98 35 66 68 69\n",
-      "99 2 95 97 98\n",
-      "100 5 91 89 92\n",
-      "101 6 90 89 91\n",
-      "102 5 90 89 92\n",
-      "103 61 88 87 89\n",
-      "104 30 88 87 95\n",
-      "105 13 87 89 90\n",
-      "106 13 87 89 91\n",
-      "107 34 86 85 87\n",
-      "108 35 85 87 88\n",
-      "109 2 111 113 114\n",
-      "110 22 109 107 110\n",
-      "111 22 108 107 109\n",
-      "112 22 108 107 110\n",
-      "113 22 105 103 106\n",
-      "114 22 104 103 105\n",
-      "115 22 104 103 106\n",
-      "116 57 102 101 103\n",
-      "117 57 102 101 107\n",
-      "118 27 101 103 104\n",
-      "119 27 101 103 105\n",
-      "120 27 101 103 106\n",
-      "121 27 101 107 108\n",
-      "122 27 101 107 109\n",
-      "123 27 101 107 110\n",
-      "124 29 100 99 101\n",
-      "125 30 100 99 111\n",
-      "126 65 99 101 102\n",
-      "127 34 98 97 99\n",
-      "128 35 97 99 100\n",
-      "129 2 130 132 133\n",
-      "130 22 128 126 129\n",
-      "131 22 127 126 128\n",
-      "132 22 127 126 129\n",
-      "133 22 124 122 125\n",
-      "134 22 123 122 124\n",
-      "135 22 123 122 125\n",
-      "136 57 121 120 122\n",
-      "137 57 121 120 126\n",
-      "138 27 120 122 123\n",
-      "139 27 120 122 124\n",
-      "140 27 120 122 125\n",
-      "141 27 120 126 127\n",
-      "142 27 120 126 128\n",
-      "143 27 120 126 129\n",
-      "144 58 119 117 120\n",
-      "145 6 118 117 119\n",
-      "146 58 118 117 120\n",
-      "147 59 117 120 121\n",
-      "148 61 116 115 117\n",
-      "149 30 116 115 130\n",
-      "150 13 115 117 118\n",
-      "151 13 115 117 119\n",
-      "152 34 114 113 115\n",
-      "153 35 113 115 116\n",
-      "154 22 144 142 145\n",
-      "155 22 143 142 144\n",
-      "156 22 143 142 145\n",
-      "157 22 140 138 141\n",
-      "158 22 139 138 140\n",
-      "159 22 139 138 141\n",
-      "160 57 137 136 138\n",
-      "161 57 137 136 142\n",
-      "162 27 136 138 139\n",
-      "163 27 136 138 140\n",
-      "164 27 136 138 141\n",
-      "165 27 136 142 143\n",
-      "166 27 136 142 144\n",
-      "167 27 136 142 145\n",
-      "168 29 135 134 136\n",
-      "169 30 135 134 146\n",
-      "170 65 134 136 137\n",
-      "171 34 133 132 134\n",
-      "172 35 132 134 135\n",
-      "173 1 17 16 18\n",
-      "174 3 16 18 20\n",
-      "175 4 14 13 15\n",
-      "176 7 10 13 14\n",
-      "177 7 10 13 15\n",
-      "178 9 7 5 16\n",
-      "179 10 7 10 13\n",
-      "180 14 5 7 10\n",
-      "181 15 5 16 17\n",
-      "182 16 5 16 18\n",
-      "183 20 1 5 7\n",
-      "184 21 1 5 16\n",
-      "185 1 31 30 32\n",
-      "186 3 30 32 34\n",
-      "187 23 24 22 28\n",
-      "188 26 22 20 30\n",
-      "189 32 20 22 24\n",
-      "190 33 20 22 28\n",
-      "191 15 20 30 31\n",
-      "192 16 20 30 32\n",
-      "193 36 18 20 22\n",
-      "194 37 18 20 30\n",
-      "195 1 51 50 52\n",
-      "196 38 50 52 53\n",
-      "197 3 50 52 62\n",
-      "198 40 44 46 48\n",
-      "199 40 42 44 46\n",
-      "200 40 40 39 48\n",
-      "201 40 40 42 44\n",
-      "202 40 39 40 42\n",
-      "203 40 39 48 46\n",
-      "204 42 36 34 50\n",
-      "205 43 36 39 40\n",
-      "206 43 36 39 48\n",
-      "207 46 34 36 39\n",
-      "208 15 34 50 51\n",
-      "209 16 34 50 52\n",
-      "210 47 32 34 36\n",
-      "211 37 32 34 50\n",
-      "212 1 65 64 66\n",
-      "213 3 64 66 68\n",
-      "214 15 62 64 65\n",
-      "215 16 62 64 66\n",
-      "216 42 59 62 64\n",
-      "217 49 56 59 62\n",
-      "218 52 53 52 62\n",
-      "219 53 53 56 59\n",
-      "220 55 52 53 56\n",
-      "221 47 52 62 59\n",
-      "222 37 52 62 64\n",
-      "223 1 84 83 85\n",
-      "224 3 83 85 87\n",
-      "225 56 75 73 79\n",
-      "226 9 70 68 83\n",
-      "227 60 70 73 75\n",
-      "228 60 70 73 79\n",
-      "229 62 68 70 73\n",
-      "230 15 68 83 84\n",
-      "231 16 68 83 85\n",
-      "232 63 66 68 70\n",
-      "233 37 66 68 83\n",
-      "234 1 96 95 97\n",
-      "235 3 95 97 99\n",
-      "236 4 93 92 94\n",
-      "237 9 89 87 95\n",
-      "238 7 89 92 93\n",
-      "239 7 89 92 94\n",
-      "240 64 87 89 92\n",
-      "241 15 87 95 96\n",
-      "242 16 87 95 97\n",
-      "243 63 85 87 89\n",
-      "244 37 85 87 95\n",
-      "245 1 112 111 113\n",
-      "246 3 111 113 115\n",
-      "247 56 103 101 107\n",
-      "248 26 101 99 111\n",
-      "249 32 99 101 103\n",
-      "250 32 99 101 107\n",
-      "251 15 99 111 112\n",
-      "252 16 99 111 113\n",
-      "253 36 97 99 101\n",
-      "254 37 97 99 111\n",
-      "255 1 131 130 132\n",
-      "256 3 130 132 134\n",
-      "257 56 122 120 126\n",
-      "258 9 117 115 130\n",
-      "259 60 117 120 122\n",
-      "260 60 117 120 126\n",
-      "261 62 115 117 120\n",
-      "262 15 115 130 131\n",
-      "263 16 115 130 132\n",
-      "264 63 113 115 117\n",
-      "265 37 113 115 130\n",
-      "266 66 147 146 148\n",
-      "267 56 138 136 142\n",
-      "268 26 136 134 146\n",
-      "269 32 134 136 138\n",
-      "270 32 134 136 142\n",
-      "271 67 134 146 147\n",
-      "272 67 134 146 148\n",
-      "273 36 132 134 136\n",
-      "274 37 132 134 146\n",
-      "\n",
-      "Dihedrals\n",
-      "\n",
-      "1 1 17 16 18 19\n",
-      "2 2 17 16 18 19\n",
-      "3 3 16 18 20 21\n",
-      "4 3 12 10 13 14\n",
-      "5 3 12 10 13 15\n",
-      "6 3 11 10 13 14\n",
-      "7 3 11 10 13 15\n",
-      "8 14 9 7 5 16\n",
-      "9 15 9 7 10 11\n",
-      "10 15 9 7 10 12\n",
-      "11 14 9 7 10 13\n",
-      "12 14 8 7 5 16\n",
-      "13 15 8 7 10 11\n",
-      "14 15 8 7 10 12\n",
-      "15 14 8 7 10 13\n",
-      "16 14 6 5 7 8\n",
-      "17 14 6 5 7 9\n",
-      "18 14 6 5 7 10\n",
-      "19 3 6 5 16 17\n",
-      "20 3 6 5 16 18\n",
-      "21 21 5 7 10 11\n",
-      "22 21 5 7 10 12\n",
-      "23 2 5 16 18 19\n",
-      "24 14 4 1 5 6\n",
-      "25 14 4 1 5 7\n",
-      "26 14 4 1 5 16\n",
-      "27 14 3 1 5 6\n",
-      "28 14 3 1 5 7\n",
-      "29 14 3 1 5 16\n",
-      "30 14 2 1 5 6\n",
-      "31 14 2 1 5 7\n",
-      "32 14 2 1 5 16\n",
-      "33 14 1 5 7 8\n",
-      "34 14 1 5 7 9\n",
-      "35 1 31 30 32 33\n",
-      "36 2 31 30 32 33\n",
-      "37 3 30 32 34 35\n",
-      "38 33 27 24 22 28\n",
-      "39 34 27 24 22 28\n",
-      "40 33 26 24 22 28\n",
-      "41 34 26 24 22 28\n",
-      "42 33 25 24 22 28\n",
-      "43 34 25 24 22 28\n",
-      "44 39 24 22 28 29\n",
-      "45 40 24 22 28 29\n",
-      "46 41 24 22 28 29\n",
-      "47 42 24 22 28 29\n",
-      "48 14 23 22 20 30\n",
-      "49 14 23 22 24 25\n",
-      "50 14 23 22 24 26\n",
-      "51 14 23 22 24 27\n",
-      "52 43 23 22 28 29\n",
-      "53 14 21 20 22 23\n",
-      "54 14 21 20 22 24\n",
-      "55 33 21 20 22 28\n",
-      "56 34 21 20 22 28\n",
-      "57 44 21 20 30 31\n",
-      "58 3 21 20 30 31\n",
-      "59 45 21 20 30 31\n",
-      "60 3 21 20 30 32\n",
-      "61 21 20 22 24 25\n",
-      "62 21 20 22 24 26\n",
-      "63 21 20 22 24 27\n",
-      "64 46 20 22 28 29\n",
-      "65 47 20 22 28 29\n",
-      "66 41 20 22 28 29\n",
-      "67 48 20 22 28 29\n",
-      "68 2 20 30 32 33\n",
-      "69 3 19 18 20 21\n",
-      "70 3 19 18 20 22\n",
-      "71 3 19 18 20 30\n",
-      "72 14 18 20 22 23\n",
-      "73 3 50 52 53 54\n",
-      "74 3 50 52 53 55\n",
-      "75 3 50 52 62 63\n",
-      "76 59 47 46 48 49\n",
-      "77 59 45 44 46 47\n",
-      "78 59 45 44 46 48\n",
-      "79 59 44 46 48 49\n",
-      "80 59 43 42 44 45\n",
-      "81 59 43 42 44 46\n",
-      "82 59 42 44 46 47\n",
-      "83 59 41 40 39 48\n",
-      "84 59 41 40 42 43\n",
-      "85 59 41 40 42 44\n",
-      "86 59 40 39 48 49\n",
-      "87 59 40 42 44 45\n",
-      "88 59 39 40 42 43\n",
-      "89 59 39 48 46 47\n",
-      "90 14 38 36 34 50\n",
-      "91 3 38 36 39 40\n",
-      "92 3 38 36 39 48\n",
-      "93 14 37 36 34 50\n",
-      "94 3 37 36 39 40\n",
-      "95 3 37 36 39 48\n",
-      "96 59 36 39 40 41\n",
-      "97 59 36 39 48 49\n",
-      "98 14 35 34 36 37\n",
-      "99 14 35 34 36 38\n",
-      "100 14 35 34 36 39\n",
-      "101 44 35 34 50 51\n",
-      "102 3 35 34 50 51\n",
-      "103 45 35 34 50 51\n",
-      "104 3 35 34 50 52\n",
-      "105 3 33 32 34 35\n",
-      "106 3 33 32 34 36\n",
-      "107 3 33 32 34 50\n",
-      "108 14 32 34 36 37\n",
-      "109 14 32 34 36 38\n",
-      "110 1 65 64 66 67\n",
-      "111 2 65 64 66 67\n",
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-      "\n",
-      "\n"
-     ]
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "4fbb5a36f93e498e83e1a22eefa8232a"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": [
+    "canvas.set_positions()\n",
+    "canvas.stick()\n",
+    "canvas"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 17,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       ""
+      ]
+     },
+     "execution_count": 17,
+     "metadata": {},
+     "output_type": "execute_result"
     }
    ],
    "source": [
-    "print data"
+    "from ipywidgets import interact, interactive, fixed\n",
+    "interact(apply_user_force, x=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False),\n",
+    "            y=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False),\n",
+    "            z=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False))"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
   {
    "cell_type": "code",
    "execution_count": null,
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
index 1dbe26a..9f9e1a8 100644
--- a/moldesign-examples/log.lammps
+++ b/moldesign-examples/log.lammps
@@ -8,11 +8,13 @@ angle_style harmonic
 dihedral_style harmonic
 improper_style harmonic
 kspace_style pppm 0.0001
-read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpU9xRGE/data.lammps_mol
-  orthogonal box = (-53.255 -40.2647 -34.146) to (58.8446 79.2298 78.3984)
+read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpVjQi8q/data.lammps_mol
+  orthogonal box = (-50 -50 -50) to (100 100 100)
   1 by 1 by 1 MPI processor grid
   reading atoms ...
-  148 atoms
+  1013 atoms
+  reading velocities ...
+  1013 velocities
   scanning bonds ...
   4 = max bonds/atom
   scanning angles ...
@@ -20,12 +22,8338 @@ read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpU9xRGE/data.lammps
   scanning dihedrals ...
   28 = max dihedrals/atom
   reading bonds ...
-  149 bonds
+  1024 bonds
   reading angles ...
-  274 angles
+  1862 angles
   reading dihedrals ...
-  650 dihedrals
+  4484 dihedrals
   4 = max # of 1-2 neighbors
   9 = max # of 1-3 neighbors
   19 = max # of 1-4 neighbors
   21 = max # of special neighbors
+neighbor    2.0 bin
+group affected_atom id 799
+1 atoms in group affected_atom
+thermo_style one
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+PPPM initialization ...
+WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.165354
+  grid = 27 27 27
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0390007
+  estimated relative force accuracy = 0.000117449
+  using double precision FFTs
+  3d grid and FFT values/proc = 32768 19683
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 25 25 25
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/charmm/coul/long, half, perpetual
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Memory usage per processor = 21.6181 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    313.19105   -5869.0001    3447.3984   -1476.8359   -37.401023 
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 1013 atoms
+
+209.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Kspace  | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.537e-07  |            |       |100.00
+
+Nlocal:    1013 ave 1013 max 1013 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    181778 ave 181778 max 181778 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 181778
+Ave neighs/atom = 179.445
+Ave special neighs/atom = 10.997
+Neighbor list builds = 0
+Dangerous builds = 0
+print "$(pe)"
+-2421.6017093327541261
+info system
+info system
+info system
+info system
+print "$(fx[1])"
+-3.227570583173190677
+print "$(fy[1])"
+-12.746369552666235947
+print "$(fz[1])"
+39.485245408305758019
+info system
+info system
+print "$(fx[2])"
+-4.716191859174152512
+print "$(fy[2])"
+4.3070945199572276962
+print "$(fz[2])"
+-4.239803334426412107
+info system
+info system
+print "$(fx[3])"
+-9.353976404254000343
+print "$(fy[3])"
+1.833541879658998397
+print "$(fz[3])"
+-7.0202374646930385538
+info system
+info system
+print "$(fx[4])"
+-3.4908375486051528291
+print "$(fy[4])"
+1.7027459849261874503
+print "$(fz[4])"
+2.3038845703553558764
+info system
+info system
+print "$(fx[5])"
+13.166238579359982097
+print "$(fy[5])"
+-6.6099315520375307997
+print "$(fz[5])"
+-4.7347036338926535848
+info system
+info system
+print "$(fx[6])"
+-19.418976836554168841
+print "$(fy[6])"
+-18.678943524368623486
+print "$(fz[6])"
+-6.8278372709230819027
+info system
+info system
+print "$(fx[7])"
+6.2247710920529888412
+print "$(fy[7])"
+-1.2394312492350014754
+print "$(fz[7])"
+-12.095609763055088948
+info system
+info system
+print "$(fx[8])"
+-0.31095560236059066606
+print "$(fy[8])"
+-0.24268733532110356443
+print "$(fz[8])"
+-3.9090189308315679284
+info system
+info system
+print "$(fx[9])"
+11.333399481360174832
+print "$(fy[9])"
+14.751554230504032361
+print "$(fz[9])"
+9.1982084432642832184
+info system
+info system
+print "$(fx[10])"
+-28.592418918534658445
+print "$(fy[10])"
+16.419734079799283677
+print "$(fz[10])"
+12.332747440574506115
+info system
+info system
+print "$(fx[11])"
+13.171262626046447153
+print "$(fy[11])"
+-1.1005532252628822398
+print "$(fz[11])"
+4.9424098682561847795
+info system
+info system
+print "$(fx[12])"
+2.9474583574146349108
+print "$(fy[12])"
+-10.328089455997769619
+print "$(fz[12])"
+-1.6609230918920430131
+info system
+info system
+print "$(fx[13])"
+5.9191143589824184446
+print "$(fy[13])"
+3.0238717386148858957
+print "$(fz[13])"
+3.3352290913137809802
+info system
+info system
+print "$(fx[14])"
+-2.0910219479733944681
+print "$(fy[14])"
+4.3776994580669343904
+print "$(fz[14])"
+0.61040347970754804674
+info system
+info system
+print "$(fx[15])"
+-1.2205560210409771571
+print "$(fy[15])"
+-0.80197811676063857078
+print "$(fz[15])"
+-1.7838390669182220272
+info system
+info system
+print "$(fx[16])"
+10.608796843394005194
+print "$(fy[16])"
+2.4824515245581038059
+print "$(fz[16])"
+3.2075963482644951341
+info system
+info system
+print "$(fx[17])"
+-3.4227967966351258156
+print "$(fy[17])"
+-2.4785104293135220566
+print "$(fz[17])"
+-2.7334493238276782456
+info system
+info system
+print "$(fx[18])"
+-3.9433574024724165064
+print "$(fy[18])"
+-2.5663594045054125559
+print "$(fz[18])"
+-7.9827327532240337504
+info system
+info system
+print "$(fx[19])"
+4.0649304995148813902
+print "$(fy[19])"
+-5.7362977574902025424
+print "$(fz[19])"
+-1.7395484986675215922
+info system
+info system
+print "$(fx[20])"
+22.60901054615838035
+print "$(fy[20])"
+34.431319692356566975
+print "$(fz[20])"
+-19.363734468829875368
+info system
+info system
+print "$(fx[21])"
+-22.686213385780433782
+print "$(fy[21])"
+-7.9302413337266655091
+print "$(fz[21])"
+-0.71945375901116548345
+info system
+info system
+print "$(fx[22])"
+49.715716520507882592
+print "$(fy[22])"
+-33.565683791230533473
+print "$(fz[22])"
+-38.660658104912506872
+info system
+info system
+print "$(fx[23])"
+-14.951077274238649295
+print "$(fy[23])"
+9.4719057900579937126
+print "$(fz[23])"
+-20.608935478095627758
+info system
+info system
+print "$(fx[24])"
+-145.30026303339778337
+print "$(fy[24])"
+-65.354845664935609761
+print "$(fz[24])"
+99.093219794805719403
+info system
+info system
+print "$(fx[25])"
+26.061580370947474705
+print "$(fy[25])"
+-3.9593072324710121279
+print "$(fz[25])"
+-21.798573949393258431
+info system
+info system
+print "$(fx[26])"
+68.984181910671566129
+print "$(fy[26])"
+-8.3860728625968370409
+print "$(fz[26])"
+-1.3064974644089608624
+info system
+info system
+print "$(fx[27])"
+11.629855942053890061
+print "$(fy[27])"
+-0.59394683473464515711
+print "$(fz[27])"
+5.7098865225926367373
+info system
+info system
+print "$(fx[28])"
+2.2594178396821380517
+print "$(fy[28])"
+-7.119093266465804426
+print "$(fz[28])"
+11.469624018341635363
+info system
+info system
+print "$(fx[29])"
+2.188735215976222559
+print "$(fy[29])"
+9.9022443820854348928
+print "$(fz[29])"
+32.242462700423601518
+info system
+info system
+print "$(fx[30])"
+-6.1897149607007264649
+print "$(fy[30])"
+-0.44026755343225165706
+print "$(fz[30])"
+-13.177459462013054292
+info system
+info system
+print "$(fx[31])"
+1.8435222531541071156
+print "$(fy[31])"
+9.0697209412628989611
+print "$(fz[31])"
+-8.8970127081668373137
+info system
+info system
+print "$(fx[32])"
+-4.0396950959766027012
+print "$(fy[32])"
+6.4180127882235398218
+print "$(fz[32])"
+-23.471938899844808191
+info system
+info system
+print "$(fx[33])"
+22.203456157112331226
+print "$(fy[33])"
+13.293469162654256266
+print "$(fz[33])"
+22.961570716350792054
+info system
+info system
+print "$(fx[34])"
+-3.3583115012500304175
+print "$(fy[34])"
+-19.272245624671661801
+print "$(fz[34])"
+-7.0472837605937588279
+info system
+info system
+print "$(fx[35])"
+-25.110962485883895567
+print "$(fy[35])"
+42.99020037404520167
+print "$(fz[35])"
+19.399117751369374218
+info system
+info system
+print "$(fx[36])"
+29.839550077324229704
+print "$(fy[36])"
+-31.482652660923815091
+print "$(fz[36])"
+-22.342771556864800431
+info system
+info system
+print "$(fx[37])"
+-21.454170081393733938
+print "$(fy[37])"
+246.48016785575168797
+print "$(fz[37])"
+-96.602049023472375211
+info system
+info system
+print "$(fx[38])"
+6.5069985768666809278
+print "$(fy[38])"
+-213.71782577535276459
+print "$(fz[38])"
+73.145786848799943414
+info system
+info system
+print "$(fx[39])"
+-3.9724774010059991092
+print "$(fy[39])"
+76.755994442168145042
+print "$(fz[39])"
+75.815480475395133908
+info system
+info system
+print "$(fx[40])"
+-39.076974075151888144
+print "$(fy[40])"
+10.648375166611733889
+print "$(fz[40])"
+52.765589456371479571
+info system
+info system
+print "$(fx[41])"
+55.53910630085383815
+print "$(fy[41])"
+-111.32118248159699192
+print "$(fz[41])"
+-13.734938632660407265
+info system
+info system
+print "$(fx[42])"
+36.992850127656240034
+print "$(fy[42])"
+19.033246208319582138
+print "$(fz[42])"
+42.548164206692021594
+info system
+info system
+print "$(fx[43])"
+-33.880301075557028412
+print "$(fy[43])"
+26.80635708379535842
+print "$(fz[43])"
+-2.6589498391498302965
+info system
+info system
+print "$(fx[44])"
+3.074656057958758737
+print "$(fy[44])"
+-9.4851912743009521023
+print "$(fz[44])"
+-12.907372257212077926
+info system
+info system
+print "$(fx[45])"
+-33.394187772464285047
+print "$(fy[45])"
+4.3553682475956350117
+print "$(fz[45])"
+3.4505002883029614047
+info system
+info system
+print "$(fx[46])"
+-5.8731601130498427565
+print "$(fy[46])"
+9.9553346388672991907
+print "$(fz[46])"
+0.20921356916347999544
+info system
+info system
+print "$(fx[47])"
+-760.65520895438589832
+print "$(fy[47])"
+-177.92161141982219874
+print "$(fz[47])"
+-2064.5532913613565142
+info system
+info system
+print "$(fx[48])"
+733.86131877871821416
+print "$(fy[48])"
+180.59752418162389631
+print "$(fz[48])"
+1944.2020435940717107
+info system
+info system
+print "$(fx[49])"
+25.244820363401164087
+print "$(fy[49])"
+3.1388840718241377559
+print "$(fz[49])"
+-93.130501012573191133
+info system
+info system
+print "$(fx[50])"
+39.644432689277358861
+print "$(fy[50])"
+-24.857347508740616604
+print "$(fz[50])"
+40.35179497209663424
+info system
+info system
+print "$(fx[51])"
+-9.071273787603768568
+print "$(fy[51])"
+64.184474588955879426
+print "$(fz[51])"
+-27.549435126009033326
+info system
+info system
+print "$(fx[52])"
+14.225851254863382422
+print "$(fy[52])"
+5.5430349537494887358
+print "$(fz[52])"
+-17.872875415100700991
+info system
+info system
+print "$(fx[53])"
+-6.411950564179281109
+print "$(fy[53])"
+9.3188339453560953274
+print "$(fz[53])"
+5.364218417241471748
+info system
+info system
+print "$(fx[54])"
+4.3551534731810139789
+print "$(fy[54])"
+7.3834928076808354902
+print "$(fz[54])"
+6.7760660746136274213
+info system
+info system
+print "$(fx[55])"
+-28.519810007465252966
+print "$(fy[55])"
+-3.124992098937880769
+print "$(fz[55])"
+12.294206609866343172
+info system
+info system
+print "$(fx[56])"
+7.0147064539292589558
+print "$(fy[56])"
+4.4000386842725749403
+print "$(fz[56])"
+-0.80330476577391907167
+info system
+info system
+print "$(fx[57])"
+-0.67228883220215351901
+print "$(fy[57])"
+-16.207614007224460551
+print "$(fz[57])"
+-6.85330963879387145
+info system
+info system
+print "$(fx[58])"
+17.173032727035170808
+print "$(fy[58])"
+22.417245682417135555
+print "$(fz[58])"
+10.985256861624622005
+info system
+info system
+print "$(fx[59])"
+3.5989776347569408799
+print "$(fy[59])"
+-0.020233036139435001122
+print "$(fz[59])"
+-5.21248215894168343
+info system
+info system
+print "$(fx[60])"
+5.0793777610497725661
+print "$(fy[60])"
+-3.2996659211985077675
+print "$(fz[60])"
+-1.9607813234627511356
+info system
+info system
+print "$(fx[61])"
+7.2221750934449087111
+print "$(fy[61])"
+-0.74028271274124268775
+print "$(fz[61])"
+0.13524270794576320753
+info system
+info system
+print "$(fx[62])"
+3.8534497263303677528
+print "$(fy[62])"
+1.0877621423833270242
+print "$(fz[62])"
+-3.0884497074434040798
+info system
+info system
+print "$(fx[63])"
+-6.682447151704435484
+print "$(fy[63])"
+-1.5205935497659577305
+print "$(fz[63])"
+-5.7624387836762789306
+info system
+info system
+print "$(fx[64])"
+0.60342184409048571503
+print "$(fy[64])"
+4.7383166416473585514
+print "$(fz[64])"
+1.0371424743511070687
+info system
+info system
+print "$(fx[65])"
+-3.218977448734416047
+print "$(fy[65])"
+-8.1611114203571037962
+print "$(fz[65])"
+7.180631145529946302
+info system
+info system
+print "$(fx[66])"
+-1.410947900495315821
+print "$(fy[66])"
+0.88049095861182202771
+print "$(fz[66])"
+3.4869991226101286763
+info system
+info system
+print "$(fx[67])"
+2.4176810681708031936
+print "$(fy[67])"
+2.1464146871124110127
+print "$(fz[67])"
+-9.6834229736431129965
+info system
+info system
+print "$(fx[68])"
+-2.1714156768334960113
+print "$(fy[68])"
+-1.3074786157790145857
+print "$(fz[68])"
+-0.68851647649057146072
+info system
+info system
+print "$(fx[69])"
+15.037349407856297034
+print "$(fy[69])"
+-8.2817702542025699586
+print "$(fz[69])"
+10.004575852617097809
+info system
+info system
+print "$(fx[70])"
+-10.667609781983093953
+print "$(fy[70])"
+-59.101975550513209612
+print "$(fz[70])"
+40.953035473401079969
+info system
+info system
+print "$(fx[71])"
+-21.218450397854297762
+print "$(fy[71])"
+-13.387199138147723332
+print "$(fz[71])"
+7.531211590781979659
+info system
+info system
+print "$(fx[72])"
+-31.668151758417838693
+print "$(fy[72])"
+3.4335196371281311301
+print "$(fz[72])"
+20.204463017629503696
+info system
+info system
+print "$(fx[73])"
+-3.398040956940079127
+print "$(fy[73])"
+-4.2196136900116174573
+print "$(fz[73])"
+-6.5734586230845026833
+info system
+info system
+print "$(fx[74])"
+7.7201247243281931887
+print "$(fy[74])"
+4.4166714543188589914
+print "$(fz[74])"
+-5.3526251105258966234
+info system
+info system
+print "$(fx[75])"
+19.981492448241112925
+print "$(fy[75])"
+-13.757454243404515282
+print "$(fz[75])"
+-0.19470197511925510514
+info system
+info system
+print "$(fx[76])"
+-1.4444012325596109481
+print "$(fy[76])"
+6.3744579315832945454
+print "$(fz[76])"
+4.8383954571376754927
+info system
+info system
+print "$(fx[77])"
+-0.70096944352495282882
+print "$(fy[77])"
+-2.6830461576953488212
+print "$(fz[77])"
+-7.6089054130545203947
+info system
+info system
+print "$(fx[78])"
+-5.3991662001244655755
+print "$(fy[78])"
+8.672994555216913426
+print "$(fz[78])"
+-9.2767587727456461977
+info system
+info system
+print "$(fx[79])"
+6.5713025298315894673
+print "$(fy[79])"
+-1.8527146615581433498
+print "$(fz[79])"
+-1.3763866848207060301
+info system
+info system
+print "$(fx[80])"
+5.9927936349161825547
+print "$(fy[80])"
+1.9508838416029405938
+print "$(fz[80])"
+-2.5958221483184455991
+info system
+info system
+print "$(fx[81])"
+2.7422016742415640245
+print "$(fy[81])"
+4.3904016790033395523
+print "$(fz[81])"
+11.794305713907716537
+info system
+info system
+print "$(fx[82])"
+-3.6163627312234587485
+print "$(fy[82])"
+-1.7778864096099447067
+print "$(fz[82])"
+-4.6571426336729917494
+info system
+info system
+print "$(fx[83])"
+14.753262338341359694
+print "$(fy[83])"
+-7.9084239875498099082
+print "$(fz[83])"
+2.4071144391791379213
+info system
+info system
+print "$(fx[84])"
+-2.0391617087826023891
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+-1.1142540702620109538
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+-4.6899962644810422319
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+-1.5206536962891559206
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+-0.0048306938107601227195
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+-12.676254625362620487
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+-0.16069787141465607938
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+-5.3255659850023544521
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+-6.4791350511735101847
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+-0.19011626142628931802
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+-0.5215575626530661868
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+-2.185618605041668161
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+-2.8302594728978385241
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+-2.6375568092124490605
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+-2.0441841882675304554
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+-4.8999141453253471923
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+-4.8064034619806870197
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+-3.0573068812414625484
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+-1.2513667954489606782
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+-5.8623766283388807352
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+-7.3207385334066179539
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+-1.6842893506899050404
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+-0.24998117034532268965
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+-2.3565904082084223603
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+-2.223688940051331997
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+-1.1436125425765275576
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+-4.4882826685752661433
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+-19.056301498232063096
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+-2.1263647383861874474
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+-8.9846929304070464184
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+-4.5771831431225020737
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+-3.3376482675951200108
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+-11.725066171843929297
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+-1.9848074013130863058
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+-10.47474121432166605
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+-5.3786302892234347794
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+-4.7513682707398094962
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+-4.6249116529901286299
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+-4.4148272835529107638
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+-10.819552223062530061
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+-5.8097771622577596418
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+-14.070461806045605258
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+-4.8907312383226120289
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+-1.4189851288421024833
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+-8.3275696400802772246
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+-9.5766598057717065018
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+-1.7802345633891512033
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+-2.6736341367856573115
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+-1.9601644866774443621
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+-0.3798198258485836476
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+-3.4809771546561636413
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+-2.4897082748371870409
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+-0.066962774720667611605
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+-4.2768732789078756085
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+-1.7370904537811773238
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+-3.3223629197653306022
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+-2.8742676092590060399
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+-0.62554782187440016727
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+-2.0140600923296556601
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+-0.67120331569061697508
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+-2.0681429928723078504
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+-0.59493096836277814532
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+-0.37850385186278723282
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+-5.4166935409898799847
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+-12.988746184611027701
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+-4.5412126578205462835
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+-4.9828612805829450849
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+-1.9861759004654893079
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+-19.576373408255768993
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+-9.1238990637151964336
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+-4.6944484088985172221
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+-1.5341967581199309478
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+-0.82934296270001872653
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+-0.89062702122439885155
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+-6.0393199079464210399
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+-5.9527295183226129893
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+-2.8988052758907172368
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+-0.53411349806550068031
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+-5.720251198945820903
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+-20.968226916444326235
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+-4.6611903714460609649
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+-1.3695654082843888855
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+-11.34058702968267518
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+-10.546248978047371381
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+-8.4022610939865032265
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+-0.91085064548611360813
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+-1.109737733522478953
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+-0.81826734327608874331
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+-9.4887357401626726272
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+-11.538143937531192051
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+-2.9330913582996891442
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+-3.5622507560379150782
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+-12.39228135999058189
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+-15.95743693586466172
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+-0.26307720175650739503
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+-1.0265283066587229666
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+-2.4413274128755459991
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+-3.3391660077596090339
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+-0.81459712670469175411
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+-4.7779015100895207979
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+-4.6956739984033966095
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+-0.25548403173909856045
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+-0.7815078566259395787
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+-1.2932290322337944843
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+-3.4083970949418702645
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+-0.48321327344949649429
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+-0.27660195164443407423
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+-1.1809188837509425607
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+-0.39241616848077798263
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+-1.8353362537753110661
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+-1.288853032421586553
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+-2.2741595077565053273
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+-1.2052795162600271617
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+-4.0886044799344345435
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+-2.7587356438748318332
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+-15.154161444895475341
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+-8.5671137397365360044
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+-2.5853143743888322703
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+-16.264468166123556614
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+-0.46561460034778967554
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+-0.92718574808511244889
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+-4.0216734572917465229
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+-13.181345786775427342
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+-10.010057219783661253
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+-1.7220781221168484088
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+-0.96444453780977967838
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+-5.5705008389012879988
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+-5.638865451380283389
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+-5.5158286864787280379
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+-20.413306389580931466
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+-7.2796137722559768335
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+-1.1424651384016366595
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+-4.8669046653530312341
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+-4.9485052869061476599
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+-15.113046530437870274
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+-4.5903918096433757867
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+-10.864531474886030438
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+-11.130007225368386159
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+-10.305281037663517552
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+-5.253922053519903379
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+-0.42520369826727605345
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+-2.3220717163907957925
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+-10.93694800140226242
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+-1.6994372635837833307
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+-4.8782561297665942845
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+-16.501050973541236289
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+-0.23301919642885593476
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+-2.9494812498729530148
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+-2.8323941103785537088
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+-4.1837890964436468266
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+-10.757293209968835868
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+-8.3148059140252339461
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+-5.9472870564100102087
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+-7.028267998025002683
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+-6.4548196066713234842
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+-7.339920902638154665
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+-2.6114250488004189243
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+-2.7454127896708953038
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+-6.7612602303328213083
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+-1.8897450802532393954
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+-1.2166902147323288563
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+-0.47336661509199179365
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+-18.630805858835572053
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+-8.0023743862124216975
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+-8.9698902674976146443
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+-1.7455677890981475819
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+-8.6293975996369276515
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+-3.5668660863117911397
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+-4.3250848736282954121
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+-3.7241246225305788542
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+-2.4217715477271504199
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+-7.1777373029050641762
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+-3.9907264853084281064
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+-1.180441046932923177
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+-0.93945254379359022234
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+-0.79992057656556214695
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+-0.39580471857901577959
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+-3.7440072813298543863
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+-2.4368438444666264964
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+-2.3498323778198542122
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+-1.2311776946941164201
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+-3.3986611618960389514
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+-7.9102285564718508581
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+-11.495689514809862786
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+-0.34915690001894628125
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+-1.3275899173722800484
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+-15.672796335265671175
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+-6.1657363105955669269
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+-0.19233488754601046899
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+-6.7755498702722398718
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+-0.035409230059664120738
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+-4.4035431204799602156
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+-9.4716101496377778091
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+-9.4148145710534105746
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+-3.6227333996986965658
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+-1.1491082622984840622
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+-0.30948028096025065325
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+-1.2365367853802877729
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+-2.6241348244959188385
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+-0.34863436919339219067
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+-2.7427644634677337265
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+-5.7543889830458851975
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+-0.54607261204123391796
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+-0.99625603280302121867
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+-8.346332438262674458
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+-5.2913740836642260135
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+-12.817144437631023735
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+-1.6797589380107509349
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+-0.37571741873406061529
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+-0.37332156002705674247
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+-7.8590143359549324842
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+-6.7519858526702076773
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+-10.864103483791991422
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+-2.1995796769308988416
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+-3.668879489960260365
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+-2.8158198203759381428
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+-2.5113538572378972802
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+-0.46389909602507267694
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+-5.8910371013190570011
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+-16.59967720961562776
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+-7.1041955984988502948
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+-6.2678390860061625744
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+-0.60912040961959768026
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+-0.6586502534993936564
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+-3.1633237467379515806
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+-0.44521096363098605631
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+-14.046113001613594662
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+-3.4702204006274754988
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+-1.3816038337552072335
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+-1.7858097246503517042
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+-1.2913890306481090597
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+-31.843796210268887847
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+-19.880030820094770405
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+-6.8841005456343467017
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+-3.5937044540976579299
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+-17.049331643882993603
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+-2.1390797720882561705
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+-2.5225436027393537408
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+-5.2055572781107777303
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+-1.4487793891418609959
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+-4.4283238551876102918
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+-3.7870062043941885577
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+-1.3631108840713332953
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+-1.9074061556087655855
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+-2.7085208680007477611
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+-11.604153121209568766
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+-1.13347848480257829
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+-1.0949149007403391476
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+-2.5712154419167263519
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+-0.012655525656659914746
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+-4.2794733416078223343
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+-1.1370086300338015928
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+-2.0489417969022003518
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+-0.22778091791299481805
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+-12.719099941738491566
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+-4.0580620430679186228
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+-0.70217487857141902552
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+-12.346360540612792533
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+-5.4893159374432514142
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+-8.7587396004366429025
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+-4.3388380648540092466
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+-7.2665977760375408678
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+-2.3097216001277556252
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+-2.6505546731795752713
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+-3.0792822122559986298
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+-11.413561417792566388
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+-2.5518602895272977094
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+-23.163125524542937939
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+-2.9698646264261721051
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+-2.5355261199322955967
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+-27.818789355142786945
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+-1.6350309783692549281
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+-37.790467079305848586
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+-2.2490089563976072284
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+-2.208868578563368601
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+-4.2667346498625366991
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+-8.1945024019410741545
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+-0.259972339079637349
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+-1.2473839621801365851
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+-1.5846850637889244862
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+-10.124423180707376346
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+-1.7594334578420649517
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+-6.2935974832148282587
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+-0.51562899735891354336
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+-5.3304081173519497483
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+-3.1260448088173218295
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+-3.4907941580963548489
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+-14.390543567066281128
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+-9.1145564524579096854
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+-8.5311844053889558381
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+-0.29154523272349108787
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+-1.594253140206655095
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+-4.1830643191331473574
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+-6.3592851829811793962
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+-2.8890417522477331858
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+-3.4999949427275653946
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+-0.45034569689140091509
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+-2.852916562116385446
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+-6.5148043108737230256
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+-13.286293089257261713
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+-7.5758129494768926548
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+-6.3792514286320125549
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+-5.1414639366722809655
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+-3.3659003318099278701
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+-3.5537702674529785263
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+-7.5075670836488423987
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+-5.3412426205280310043
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+-6.1609799326303251732
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+-1.4462383035607304649
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+-0.064232073165230843537
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+-2.6607336471235334407
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+-0.82032965375728195134
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+-1.1638059835072624981
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+-7.7363290288512684967
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+-7.2749990186867510289
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+-3.6454723948008420642
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+-1.2513491827033065285
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+-0.81152627110342301364
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+-0.61260921148843872075
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+-22.524004362821514746
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+-6.2717511925590301303
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+-7.4424273051876017604
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+-2.44246807508819197
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+-0.059092599620688801565
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+-9.275436567924058906
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+-0.4324241831746540865
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+-9.1734605701181308746
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+-34.566174603216744288
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+-10.311529366040549149
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+-2.0193447525998231562
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+-2.7412858347309780882
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+-3.7799152895547125652
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+-4.6275441318879080299
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+-1.6372341491118076462
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+-5.2899587880730951639
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+-10.223747288456452864
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+-10.301146151135668561
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+-1.2933473485201507636
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+-4.6842724572400307181
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+-3.1893106116385401272
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+-3.7122145467855318657
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+-19.480084371346393368
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+-0.62466781019150008358
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+-10.83062009573398754
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+-0.28143219315988926565
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+-0.33083186695192040583
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+-0.038176089712685087885
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+-4.2293821869282135495
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+-5.6036202615299064433
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+-0.60360650456130737762
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+-4.6521275971064062205
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+-7.5111634199129833078
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+-4.0946164362033448114
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+-0.01947064788280926384
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+-0.94062740844599634915
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+-21.25875423871481118
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+-2.7380716005050254047
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+-0.39055079775477424819
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+-15.023914713896942885
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+-5.3622028203716594064
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+-15.500189697407019906
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+-0.047448326029812193383
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+-0.82424224340859753024
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+-16.933152491336798562
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+-3.5924548330265113627
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+-1.6751155012612199968
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+-21.067331964813320155
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+-4.7248217059227943793
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+-0.10458303124275639129
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+-0.13062735900115737819
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+-9.0885217641361428775
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+-19.5807519912312884
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+-6.4868088875051492792
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+-0.054653543641323576452
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+-6.6522545872147000878
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+-16.554744806298440807
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+-1.7611406944992145096
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+-1.8535718280820685511
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+-4.4710947797398974402
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+-3.4150700879127722231
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+-9.4803414812558806091
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+-1.1671755503999563519
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+-0.015844248455799431197
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+-0.32748979707711284304
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+-1.0321216134613835358
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+-0.43690934984265444863
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+-0.19317694688084169341
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+-1.093090304988521666
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+-4.5316704212199319102
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+-5.6813272910628302981
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+-1.9266971907501475592
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+-6.660624946716086292
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+-1.2094045716154742109
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+-0.77584592410048502931
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+-0.6512412478325515508
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+-2.3344768899671239915
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+-7.7469569165241960462
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+-3.8159104625495752217
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+-2.8324580962635721448
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+-2.1052263038386973548
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+-0.97644001740833519243
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+-0.59677515625438459779
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+-2.2975997227313675886
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+-1.0188833329408433226
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+-2.7383756260501965762
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+-1.2441093759296544263
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+-1.4994504549520468739
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+-11.472217632368243656
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+-0.94384030426423437543
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+-1.6858066403696516655
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+-0.94163335651345836386
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+-0.38837448479165159743
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+-7.0819785961343910685
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+-1.4306636248409840828
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+-0.91620758498952137305
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+-0.74938472642268427748
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+-0.87924179282733194718
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+-0.78280551497288919371
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+-0.42064741698478641529
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+-9.7067724881101131729
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+-1.7457100676201149358
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+-4.9139858410063883554
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+-4.3066586188143149982
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+-2.2528978204585992096
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+-1.5942144069720156629
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+-0.083241513393093491402
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+-15.386028873238208448
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+-22.298244665910324613
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+-1.3571896195748229808
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+-7.5785612523356880033
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+-2.6166681396182989161
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+-5.3614951179653260738
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+-2.2573964485716113693
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+-15.061706623248316106
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+-6.0512459061046071085
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+-2.5150814189578385438
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+-4.3931889064823295143
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+-2.9756879342118258691
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+-0.031102278278621248164
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+-0.39594511932827153311
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+-6.3393826881627139969
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+-4.4845856195708293512
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+-0.45542751753404264736
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+-0.39247939196831449493
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+-34.013138975664801933
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+-0.77000725955220339358
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+-15.281911162692351169
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+-18.461084231292350211
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+-19.231392620903548618
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+-2.1569111728650969262
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+-1.6052708572982399282
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+-5.6230231450308050256
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+-0.049045031367133784528
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+-0.054849894272189947397
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+-1.9661866124018638757
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+-2.4696968714042757398
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+-8.6316559419718092983
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+-6.6873850097580040952
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+-1.4598810280375087434
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+-0.74881760400916597131
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+-0.099213477005199113279
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+-9.8780461096867107074
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+-4.5719977491726870866
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+-1.0465267202846670891
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+-1.1695023561065136519
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+-7.7695401026183761317
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+-3.1009097937353331531
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+-1.5078329417273994562
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+-2.5939013648609638985
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+-4.7507777648250186786
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+-4.0680326072253230052
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+-0.30400992128283965688
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+-15.860391533544609288
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+-2.0511782584360198634
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+-3.6441952214390775922
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+-2.1055499487601485598
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+-0.034743329411572376753
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+-9.8727967682998336585
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+-0.14057726565062253488
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+-1.5020916156142398723
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+-1.6886731161989125827
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+-4.2655546882914983087
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+-2.0284678051073159466
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+-1.7305660073238779972
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+-1.0584742521763657042
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+-0.71058343769680709645
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+-12.015386847773793733
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+-16.907249950667530669
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+-8.5729558647427861473
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+-16.799598550650927109
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+-8.7031999840826266279
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+-16.275336981675607717
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+-0.46375961307481317064
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+-4.0960100407525219524
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+-14.550971594405881504
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+-20.173225500792209886
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+-7.9269671846786016189
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+-6.7035495408765610748
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+-7.906565527468324639
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+-24.167708387803717329
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+-14.252057480624817032
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+-1.3659380091962294301
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+-7.1617787960534533553
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+-2.1642655668801036306
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+-3.8944904857347562022
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+-3.8099101467706639745
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+-4.5813095856134591344
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+-7.2495687702334734581
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+-8.9493191091729311637
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+-10.301103738246620622
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+-1.6428760405927707033
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+-2.7386981547409257054
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+-4.2836611888327009723
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+-7.3186414929029774967
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+-1.1539651487102782212
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+-0.62674051063626223801
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+-0.12880258437781830216
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+-2.8281299482685784419
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+-1.7734388337435031957
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+-0.96024450875995337462
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+-7.6989071586456940821
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+-4.6116152414047952846
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+-1.6647303349186253207
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+-1.5618151760021685703
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+-6.4294148981872440984
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+-1.7441456456390314056
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+-5.5302153422640394353
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+-5.5997206743365657289
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+-3.8345304926709342652
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+-9.8139827679242728209
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+-0.52634517458689777936
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+-3.5586377274147356076
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+-3.9663676907545131201
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+-3.1404244175890130286
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+-2.7325216916502883535
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+-0.48647319340757499972
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+-11.422203347949437813
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+-8.4105573151972077284
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+-0.57298898617625049212
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+-0.019196810660079943744
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+-1.3094981908724452335
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+-6.6632617815216894641
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+-8.2680731224518115852
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+-4.9078554217202379206
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+-5.4098128697365277517
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+-0.034406737801139342103
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+-3.5577787356990402401
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+-4.6998112481621845404
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+-2.2487734974470008353
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+-1.3349253263739315756
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+-6.7130667281827927084
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+-0.68049555946684681107
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+-1.0152346939860967812
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+-0.059468579762503886998
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+-12.746894786393418997
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+-1.9996240230812234451
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+-1.011924282373194206
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+-2.6565842977569977812
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+-6.1604319385024348676
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+-14.582705171750756534
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+-5.7523633355864349781
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+-5.6617753538099311328
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+-5.5936842325569990919
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+-4.4318509494338336197
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+-6.5503533519684857822
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+-12.531652159135557412
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+-8.7614696634128108599
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+-5.8216729713272252766
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+-0.034538680994289555626
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+-7.3252769940614967936
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+-4.1912561543484523341
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+-1.6553744909501262317
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+-1.9409200062454936564
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+-4.4284949400278899034
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+-0.97252403617597804608
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+-1.4872131658802587584
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+-2.649861895200695372
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+-6.8081703463753040495
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+-13.050924463156341915
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+-0.35962838982782868724
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+-6.4247135915018693808
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+-2.2770322629247718993
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+-10.427050121612325029
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+-1.3710667912568523796
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+-7.4745263130428822862
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+-3.8993045045072749488
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+-2.2534479506972142637
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+-0.073763375125092650597
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+-1.3142929450971228
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+-2.6760339709473464076
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+-4.077224384838945781
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+-3.8261829596599588044
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+-3.7413521344398343871
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+-0.65953257577160295799
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+-1.387326372444068312
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+-11.78720165556148558
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+-2.3410865113836694107
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+-0.76369489611015384245
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+-3.6848341303540537162
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+-3.150923417008825389
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+-3.8771185617623236119
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+-4.6508599969050523626
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+-2.7135890656779753094
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+-2.7753474569725251619
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+-3.7546891319918596075
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+-14.690080234414757854
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+-8.32589684065276181
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+-4.3903073497099347478
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+-3.1179410043825948051
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+-23.185339177912172914
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+-0.40830830820380104029
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+-1.5446487240416553188
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+-8.5360935300845230955
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+-7.619460572731493464
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+-4.342010546208781463
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+-7.1142263537256056338
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+-9.8976617610190693597
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+-0.85906983157042526855
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+-1.1562297721313101739
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+-0.36291499972590035572
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+-0.76122059740714997922
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+-6.0661188604985714079
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+-1.6565794139995300149
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+-12.493829574601059917
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+-0.075502162083866952713
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+-7.1369761224102017394
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+-0.76380563126442579946
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+-1.1377505633155560183
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+-4.4982183241563742371
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+-2.753791592056140658
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+-7.0687643649628899567
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+-0.42616285441634155218
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+-1.5595298008435605208
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+-0.18564117830699425338
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+-4.076334651967479239
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+-0.11035323472068328532
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+-6.9791616389130499698
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+-11.398749298595104662
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+-0.19277792405885782467
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+-0.86257237726054669658
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+-7.7885096981291885854
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+-4.7583785420070743299
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+-0.61014153800406900618
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+-1.1068182318979065126
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+-0.18476306116344654029
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+-4.2237467670996542424
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+-0.45238265891052875656
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+-0.96262291875980632305
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+-1.5234965977058956277
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+-1.9495264887570229462
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+-0.73442561273209694406
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+-1.5440530878742413368
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+-0.90633596444554953564
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+-0.91559603373153264361
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+-0.62432070597760924713
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+-2.0626185866524759938
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+-12.390134583173255223
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+-0.23315434342192253858
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+-2.9650694391129355232
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+-6.2672793782333666712
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+-1.8063352141665767192
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+-0.0458220251388642974
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+-4.2089747722355248527
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+-2.4370239418623711458
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+-5.5775101136693638892
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+-0.2862746358104563682
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+-0.066552058141895853449
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+-1.0313242570181109237
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+-5.1991442650730110842
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+-4.7512517286107609493
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+-8.2818904183188291057
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+-0.029411392861168728086
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+-6.9514176793032182999
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+-6.029496713667794161
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+-6.1553155122779035224
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+-20.703360316524580753
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+-3.2339765894353553755
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+-4.1204079574055025859
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+-0.561649414592811147
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+-0.20333966556500024381
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+-5.6974555546364662462
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+-0.49181151839101233669
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+-1.2680571700596052764
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+-2.374510510815377895
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+-3.3566612047263166829
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+-2.8203317609352653861
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+-1.7968081284672232645
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+-2.0777962701031968962
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+-0.083618355020714019155
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+-2.0909285790902178981
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+-9.8186506141757323718
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+-2.6033166994795742255
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+-8.7907969089326876144
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+-13.863189344966270866
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+-2.7489218305929474795
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+-4.6138483389496007803
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+-8.5243977833449005033
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+-2.936962793501434188
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+-0.84626324578327949411
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+-2.7260198125555410442
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+-11.704650259528451173
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+-2.8539310868827620915
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+-3.1913136585414139113
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+-7.2071292343293924532
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+-2.5745474690015344166
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+-1.3542296271294231857
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+-11.547483900111721766
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+-3.6926645836960192426
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+-7.0114800193843755949
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+-1.7420664824841936014
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+-1.5650474878012126112
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+-4.1985728090884038011
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+-1.9398232356119109454
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+-6.301761254709195903
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+-4.6303833713967446073
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+-6.2831739317744830231
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+-1.7095446282004984617
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+-7.4267716938875043553
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+-2.1623122369989453695
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+1.555552477924250887
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+-4.2229414103719191687
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+-2.9163516238436262284
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+-6.7460108293838088045
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+print "$(fy[595])"
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+-1.3655487695261452341
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+-1.9615498349397175737
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+-12.040289563226380665
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+-6.7679139585056260486
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+-3.5299070018032399076
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+-1.1588068675314358025
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+-2.1523361717769118329
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+-5.604552737277915142
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+-7.6358145455817671987
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+-3.0770669576744618112
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+-0.79310282408182519731
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+-3.7174710109601525332
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+-3.4672646045339110543
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+-5.2786425058075847616
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+-0.51982603439558006109
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+-1.2856173264171266712
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+-2.7260646289087873129
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+-0.96404715517294803373
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+-1.2949309906046138074
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+-4.1372895102083822039
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+-0.36509403121472661091
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+-1.856850610931458645
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+-1.1756834400289242204
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+-2.4087558960769461791
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+-0.028732333086225914087
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+-1.7971412014183953954
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+-1.1989900006151912315
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+-0.1871074433403223658
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+-0.63633000230439251688
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+-6.3135372115274615012
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+-0.46865501969642686664
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+-6.5467125117564650694
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+-0.16812498671096948177
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+-1.804755814478785636
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+-4.3939757535972150393
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+-1.533958419673193907
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+-4.2671813741369719608
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+-9.073422984950731518
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+-9.381391219534540582
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+-3.863215334893300934
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+-0.78507497634459744162
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+-1.5928808222195740552
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+-3.5501828868894862445
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+-0.429215485210967862
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+-0.092533565387012295389
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+-0.48018177857211730153
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+-3.1685691402022468921
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+-0.44753688517124246005
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+-1.1073245393230004563
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+-0.45451473709465478601
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+-1.6524729070500407957
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+-5.2686812119935488852
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+-18.107006906690497061
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+-11.959209727907389009
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+-9.9839405279109669777
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+-0.044406181820700385554
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+-1.9509485616909612027
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+-9.3926985413479791021
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+-0.90947189660361638097
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+-0.9381568450261794645
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+-5.0499688804090006045
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+-0.95517617575036872779
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+-0.40384951877829633471
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+-0.11240731237241442797
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+-3.2912140854297122772
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+-0.27058049798125244356
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+-1.61602339924991667
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+-4.0551185638662703425
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+-0.97969846377987290786
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+-1.342496374061457054
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+-0.10235742773946474027
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+-1.0155752980784158446
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+-1.476758416527072848
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+-0.72343134561073918487
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+-5.2323159629722928443
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+-0.65751782417392046209
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+-6.2661069833078961722
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+-6.4836079225529736902
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+-6.0873046614024124423
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+-27.378401050055842347
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+-15.092950462366102826
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+-11.71365571216150947
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+-10.342566173195104184
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+-4.3375210627890350423
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+-12.987575444161933547
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+-2.91706126807314714
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+-31.515814252895413716
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+-8.5934428167680216859
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+-7.5325015007503939302
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+-10.006724683161122513
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+-8.0700278518227364088
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+-2.558615102383644313
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+-2.3481052291839334956
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+-1.3995563239907327091
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+-2.2613490014849726428
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+-0.71662789352720501768
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+-0.31030471333428205627
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+-14.479302063147075685
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+-5.1165499336347126658
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+-0.89698522844316330715
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+-2.8397281463323760242
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+-2.0200587343042504251
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+-3.2537640912253626979
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+-8.8363205586397182145
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+-1.621362889337175206
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+-2.7631328121619533889
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+-9.1578515801971942523
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+-2.0145646377489532242
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+-4.0309448351998105053
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+-10.459972920908253258
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+-0.18868567232805821821
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+-0.54335927665808547715
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+-8.22445948062061305
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+-3.0164346708949394404
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+-0.88940850860546816214
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+-0.51671706842871811816
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+-9.1678096331235732208
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+-4.0596111799387424313
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+-2.633147918189679082
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+-1.8462415051684222256
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+-2.7952926286201624784
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+-0.80183887478156368189
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+-0.48675203044345466408
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+-1.2423266012126592539
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+-10.414408327483258176
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+-3.3950926781716983527
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+-1.1037904759496215412
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+-0.76410221289698920799
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+-2.9011038478268900143
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+-6.880969062783806045
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+-14.38763487003824082
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+-13.084079999215447287
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+-11.841633069796504429
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+-3.1850994908321608179
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+-0.49926145950229067205
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+-2.8056889790937020734
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+-1.1114238553075428406
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+-2.5972864710990180015
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+-11.501285381724851931
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+-6.0321503651268741919
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+-4.6910890787285186576
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+-5.1493297423374873034
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+-0.68588239064211420359
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+-1.545421639185017515
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+-2.7578854282807192533
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+print "$(fx[693])"
+-10.333105518939674994
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+-1.764478457426434943
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+-5.4798711962219570637
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+-0.38151974482226558294
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+-3.2203946946423798181
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+-0.74001276518254366366
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+-2.2796862829825075281
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+print "$(fx[696])"
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+-6.409573430970212371
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+print "$(fx[697])"
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+print "$(fy[697])"
+-1.3212886469235929354
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+4.9942779331124311781
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+-3.1895031626786964907
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+-0.56330254995451023436
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+-0.61644190539862442346
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+-7.6435306509548155418
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+-0.87107245251826637134
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+print "$(fx[701])"
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+5.6065125228991616879
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+-2.305669239824040595
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+-0.43744968496914055089
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+-0.80962959976189252664
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+-0.13208279485112545126
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+-1.4555564949522419305
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+-1.7872628244325976521
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+-5.4794748009494629315
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+print "$(fx[706])"
+-5.2647434063037668039
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+-2.98290566269848334
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+-3.4497288562008772139
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+-0.98658267150975553772
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+7.4466092921157116535
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+-4.1654147608111484757
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+4.8672089699977867383
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+-0.59928374872284206898
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+-3.1643102280047581409
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+-2.8372555319117185313
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+-2.9810859523661203951
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+-2.5497393465088928899
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+-0.10463217197986066087
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+-3.3217650816795711854
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+-0.94640290093686929573
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+-5.2703841986487702798
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+-6.2203248195365956619
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+-14.758499014381975201
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+-0.3943484692571715966
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+-1.8711070914625975714
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+-1.0386136093595836893
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+-1.4803493124326092545
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+-0.39086138656649016543
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+-0.8966146178631895225
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+-7.1756660494435902109
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+-9.5268411127034742236
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+-2.217561887405612886
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+10.786399553254815586
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+-2.8137205496247585934
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+-1.4765461059412881006
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+-1.1529206911512828171
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+-9.9171694101317786618
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+-31.729459359591412948
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+-2.4567965851974666869
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+-2.7120023328984257383
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+-1.3596693299411741762
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+-1.1805710568321945431
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+-2.3046360797632221562
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+-1.5648738151999286305
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+-4.4092827906178913011
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+-0.61490509165020890148
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+-0.48595571870964215933
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+-9.6099742791266713482
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+4.0170084501794525167
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+-4.8590292821374170273
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+-0.69724120148874335623
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+-0.28008111557961939964
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+2.2544009495491539319
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+-2.100183031953066326
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+-0.53130774361997135102
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+-1.5123615433786143925
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+-1.4136844059287483333
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+print "$(fy[734])"
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+-1.2011677591848486379
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+5.2712287726739228688
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+-0.41511663407765664324
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+-1.2048897430652474316
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+-0.68470895064977144173
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+-10.990807471378673199
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+5.3785141844931159127
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+print "$(fy[739])"
+9.4748418953789368402
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+-1.4395015943159643612
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+-5.7566253038853734125
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+-3.5573781876450478734
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+2.4564173584949986484
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+-20.328831728613650398
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+-1.2604439679953400866
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+-2.7423031284424528309
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+-0.11131618457056230431
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+-4.6742362183855190594
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+6.4570216857902371643
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+-6.5031610075994175091
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+8.3655984766467010871
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+-0.12071460115665892665
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+3.5949454849018449565
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+3.1656760239325363315
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+-2.3570592838310768791
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+-1.6857688479758732303
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+-6.7970475658136724206
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+3.7513503954324933787
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+-1.650289521437484197
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+-8.3158948067846605312
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+-0.99155240543850697854
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+4.3982992875839430624
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+-7.3990882514739064746
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+-2.9086802178688517806
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+2.9498721909760505788
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+2.631593585327716589
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+8.4764187808681406011
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+-12.280528119810993459
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+23.709225623637902203
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+-3.6902928209009306926
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+-0.72998137946136876231
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+-1.8408570259761694032
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+-7.0132239372954190415
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+-9.5435527817023722008
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+18.610166198598253828
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+7.9208300402688216479
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+-1.6240323920028489901
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+-2.7536765212236442579
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+0.34540475645240076297
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+-3.6898217749448898317
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+0.78126334529299901188
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+2.6287771130598072133
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+-8.7508216903838160761
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+-7.141183515525479919
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+8.9135668827873359987
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+-4.0097999827811712237
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+0.81960026382331974126
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+3.2890712540562279109
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+-13.4139226375547711
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+-1.770965736958220349
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+2.7064774941907137062
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+-4.3976483084368505061
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+-4.9477653648412145415
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+8.8726036984398319873
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+9.703740170749117766
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+7.3325883034261929438
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+-7.4385373562726906371
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+-3.3338363339097285554
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+-2.7639433702431035478
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+1.2018708472684740407
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+-4.9325024694457413332
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+-0.94445345720974493986
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+-1.8605023929341135691
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+-0.7986819749551805625
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+-0.90265027955032217655
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+4.3992194933279105129
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+-3.6987723077065197685
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+1.1843177897517240815
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+-3.4440254497472855277
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+5.0428802432697645841
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+-0.46149428687221094592
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+-5.265460076163437364
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+print "$(fx[768])"
+-1.5505460103815031925
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+0.036461424033964684455
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+-3.5497819309639955243
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+-0.30901727435070103223
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+1.1764748057014111637
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+-1.4891147933532935532
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+-2.352188939029797865
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+2.5060290905140916173
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+-0.23902307839084160901
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+2.9103325997980196149
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+-14.476965000100932457
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+4.3227802725839268305
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+9.421252483548940404
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+-0.90153354690515064007
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+-3.4398008617971602696
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+-2.0211027457557109166
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+-1.7532187015607034741
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+-1.536554338879263959
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+-2.5404502764485870081
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+-7.5076799880343241256
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+-4.0209782219461871478
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+-6.4088148146737209387
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+12.780701951752154955
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+-24.160380637467554266
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+-4.4753564957979588002
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+-0.67303574043663838555
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+-1.6021248666215941459
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+-2.9031022482700294951
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+-9.7394956029573283018
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+16.964854554008820031
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+4.6030355666316724594
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+-3.5041459886892174502
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+-10.068646917981366684
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+-2.2020835436148726849
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+1.292861355573962312
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+-0.28050764983460985125
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+-0.23710116255595042878
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+-1.5978785071987959832
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+-9.1125677948651517823
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+-10.492944087813597775
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+8.9598868900698640516
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+-21.668414828955473439
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+-1.4092658476485582231
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+-2.6092885477719405252
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+18.403347439307680133
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+-4.5601061867068173328
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+-1.5358764898803221044
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+-2.2023969133455398861
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+1.8086632575851500082
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+-23.788385276026112081
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+10.868352708691688235
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+-17.712697245264639179
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+-4.7474212179970125547
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+2.6456288939142926786
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+print "$(fx[792])"
+-0.41688362695381342427
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+1.364608134791500671
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+8.8474984521583373009
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+print "$(fx[793])"
+1.0667159553614584677
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+-0.78096871944012180577
+print "$(fz[793])"
+1.5109077362323526383
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+print "$(fx[794])"
+-3.9202756545522357001
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+-7.856956570233591286
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+-7.3264258520397209651
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+-10.580440842208769681
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+-12.730580317746470698
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+print "$(fx[796])"
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+6.9150814941867375651
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+-14.084543319573564091
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+4.907359621540782868
+print "$(fy[797])"
+-4.199354916772594315
+print "$(fz[797])"
+-0.96511908177587213409
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+print "$(fx[798])"
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+print "$(fy[798])"
+-0.99915763063709750469
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+-3.3202327846417714063
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+-0.47891730949180905119
+print "$(fy[799])"
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+-4.9138999715511211264
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+-9.1122239099380983873
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+-3.9902842067649739732
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+2.827010716153552039
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+-1.3246050436319309895
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+-0.41015253702465936936
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+-2.6344333789921638989
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+-4.6455404595978277982
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+-18.578753387019126819
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+-4.0074566344093272008
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+-0.85335963032197037492
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+-0.57636188332237126009
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+-21.155620676680783276
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+-14.339042793625708327
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+-0.70699773533762799715
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+-2.249617542665243608
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+7.1586903103310550733
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+-2.9876963150966857619
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+-0.35537108223442887001
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+-12.92755368895926793
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+-2.3776889091215229755
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+-1.7810589104551697304
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+-1.7697972137553241723
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+-4.1555798848802911749
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+-4.0892243914988677389
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+-5.0213723262564560201
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+-0.89967896279168080298
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+-9.4810389163943291635
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+-7.8254912575912332073
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+-0.29707331429644440179
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+-8.0746323629854952486
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+-5.3307250059387385477
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+-5.8691991894491826187
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+-2.2051286771548888055
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+-4.5762448164070077539
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+-0.35833016316531252077
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+-0.12303246659219699288
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+-2.5829669021216496994
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+-2.9381004452062673415
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+-2.2949646465942823426
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+-0.62411645367260426553
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+-0.88857149033208338018
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+-1.2654508401656814343
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+-2.4251710695238433146
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+-6.3186203611699678362
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+-3.7930105990649956027
+print "$(fy[828])"
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+2.700755873876130142
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+7.6866426013533288852
+print "$(fy[829])"
+-12.162644086610637117
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+19.50018075806738338
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+-11.046954170488778146
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+-8.7666252329750786743
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+print "$(fy[831])"
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+13.785359589714916595
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+-5.7391439860072628321
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+-3.5005215701814185181
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+-5.3179839698896937961
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+-2.6558053812234696522
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+-16.015798346656652029
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+-3.098486250850653434
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+-4.3296452986904210292
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+8.4247554464232212723
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+-4.3378139282571925861
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+-0.12190447851894667397
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+-5.0646080506754636019
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+3.8194941650718492454
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+0.56778608467652935676
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+9.5628200048513054554
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+-3.3418557236117201192
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+-0.5777918563738705382
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+2.9012121016703402709
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+-3.785626693358815853
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+-13.85482483095073114
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+-3.4237473794694532891
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+-2.3103684777589914567
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+-1.3062545223045898268
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+-1.4805875635524683442
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+-12.857305309871094323
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+-16.489224980477480642
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+4.733285926805874233
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+2.5301898311529593677
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+-2.3729306108186847268
+print "$(fy[845])"
+2.3462716360740305532
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+-0.49117164033223853492
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+8.6607463183394202133
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+-4.7255940981917703425
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+-8.0159282510598455218
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+print "$(fx[848])"
+-0.36980346633445471127
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+-1.4397968659801863023
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+-2.9850901018589959257
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+-1.2974475195653407678
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+-2.5201416744777729306
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+2.1287432797230958492
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+2.0324448749595767083
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+-7.2556931151732966256
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+-0.52451412307305278482
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+-0.046172241644292955076
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+-1.6991116961623287107
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+-0.80054650953280859227
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+-0.12449189141542837955
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+print "$(fx[855])"
+6.2427991594066627457
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+-9.9147745275032725942
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+-5.0748038972629236909
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+-0.99354381995691487539
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+-2.6037228084032228992
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+-3.2503181881719123147
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+7.0335064164227629746
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+2.0743116622590949127
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+-4.1682145977598690223
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+-2.5392081595781892389
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+6.3847985227403025732
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+-2.8557587118543956706
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+-2.374755032476409955
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+-3.924913664752639253
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+-10.128844203057450812
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+-8.5412323195298416323
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+7.5571698632993085099
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+-0.26033188137177221133
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+2.2528405011610699304
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+-0.44296368382043538325
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+2.7772970569142709785
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+5.291836582437446701
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+-3.6178803393377529929
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+-3.3700924709959365622
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+-6.010708595218368977
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+-6.5531608362839586235
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+-0.88787329245665713717
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+-3.655284070812552244
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+-0.67199475554637633223
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+2.4681793841494998887
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+1.4350430544893513218
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+-1.4927615730263403826
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+1.40584856954010462
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+10.936451476541391159
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+-0.7473169318226515756
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+-5.7973274862584327494
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+2.4035635384736306897
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+9.899793784618339032
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+-8.7693385792177949156
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+-2.0386520510142682738
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+4.6651924164783826754
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+-5.4347253110928415154
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+2.9686700392051785791
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+-2.5834803919276247974
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+-0.97682466322621419597
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+2.7966443799442251006
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+-0.50008851933278020141
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+-0.31461886896976359873
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+-1.0024758004809277701
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+-1.1750437545831775576
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+-0.079779135774850518104
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+-5.1390576326396653073
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+-1.4051292132617776431
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+-1.2848879672408333175
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+-0.54120027329960174178
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+-1.3797097463876046852
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+-5.1866784703738515461
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+-5.9172937643208864955
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+-7.9497467333954769941
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+-8.9758005953508455121
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+-3.8341861796794591832
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+-7.0039738173042813685
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+-15.174211507622144879
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+-0.63573239139829262889
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+-1.6324069020332090396
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+-1.7464854029702090443
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+-1.6736640063253152011
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+-3.5134604159454463357
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+print "$(fx[893])"
+5.9744096207498671447
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+-6.8035557968396105366
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+print "$(fx[894])"
+2.627510474945196961
+print "$(fy[894])"
+0.026320389676627174019
+print "$(fz[894])"
+2.3371397015861652413
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+print "$(fx[895])"
+-1.7678374630966355863
+print "$(fy[895])"
+1.3564851245750604303
+print "$(fz[895])"
+3.3096668867675567149
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+print "$(fx[896])"
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+print "$(fy[896])"
+13.859499389363175936
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+-1.5135620750067444451
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+print "$(fx[897])"
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+print "$(fy[897])"
+3.1379315614879899066
+print "$(fz[897])"
+-2.3714286446643777495
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+print "$(fx[898])"
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+print "$(fy[898])"
+2.7126987499492787315
+print "$(fz[898])"
+-2.4229667713617839553
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+print "$(fx[899])"
+-4.1184945024429309157
+print "$(fy[899])"
+-12.958890875823973587
+print "$(fz[899])"
+-2.1488510781464476018
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+print "$(fx[900])"
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+print "$(fy[900])"
+2.1653097704890207353
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+print "$(fx[901])"
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+print "$(fy[901])"
+5.8191510060282816141
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+print "$(fx[902])"
+-4.8267907897416773011
+print "$(fy[902])"
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+-14.044978777648250201
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+print "$(fx[903])"
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+-2.2275136511800237571
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+print "$(fx[905])"
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+print "$(fy[905])"
+8.936521555697941821
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+8.3158125872225809871
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+-12.509883522948410217
+print "$(fy[906])"
+-0.6525146618314288105
+print "$(fz[906])"
+6.4066570235711317594
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+print "$(fx[907])"
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+print "$(fy[907])"
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+-0.37294864077407940961
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+print "$(fx[908])"
+-4.563594704931514201
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+-8.10503670779298524
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+-1.3913628784793765636
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+-1.4903880118678762834
+print "$(fz[909])"
+-2.2990379700815699593
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+-6.4372823139934673975
+print "$(fy[910])"
+7.4970870114286993768
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+print "$(fx[911])"
+-2.3415803237706471762
+print "$(fy[911])"
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+print "$(fz[911])"
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+print "$(fx[912])"
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+-3.9677473242823317889
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+-3.1166524690703640843
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+-0.48052051418281133133
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+print "$(fy[915])"
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+9.3298868848392917386
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+-1.4430503424875940066
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+-6.0659751297052721952
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+-5.9097895747092819008
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+-8.2772569559882711587
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+-2.3586359651110098135
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+-0.061674420867288415327
+print "$(fy[918])"
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+-0.49838353817608072038
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+-0.086201302348165587119
+print "$(fy[919])"
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+print "$(fx[920])"
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+print "$(fy[920])"
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+-2.3155054415506057808
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+-9.5831851733369592949
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+-9.0999800886072144124
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+-2.4715391021383803505
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+-0.29580035659642556212
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+-1.4940255374832136503
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+-2.5953111479055865907
+print "$(fy[923])"
+-2.1318096434989706189
+print "$(fz[923])"
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+-2.5939108456342454545
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+print "$(fy[925])"
+-2.3789706126696206212
+print "$(fz[925])"
+-0.5073610341912143662
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+-2.1168850159667211841
+print "$(fy[926])"
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+print "$(fz[926])"
+-0.9496378142650898635
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+print "$(fx[927])"
+-4.3686180477705551795
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+-2.5437198201951845
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+-1.6790948506123140049
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+-5.3544004377623082291
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+8.6767668944465885517
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+print "$(fx[929])"
+8.5295116030076982838
+print "$(fy[929])"
+-4.1111973169414914864
+print "$(fz[929])"
+-10.120931698345467353
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+print "$(fy[930])"
+2.9181785316013431064
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+-2.2669600371941212025
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+print "$(fy[931])"
+-2.8352778845587360834
+print "$(fz[931])"
+-2.080814949323102514
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+print "$(fy[932])"
+-2.6549667493784894212
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+4.6794938572666913146
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+-0.80094730535724023568
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+-0.71147139054978159045
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+-3.1858425357203365991
+print "$(fy[934])"
+4.8895611739689464059
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+-0.93457130605042648686
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+print "$(fy[935])"
+-1.5061901896671519019
+print "$(fz[935])"
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+-4.5571308239756822545
+print "$(fy[936])"
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+-1.9949674793495022485
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+-0.76667218753928945141
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+-5.4638536316259562753
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+-0.065419311132269425402
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+1.87680739135775565
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+2.8696568265024460231
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+-8.7773315931221720376
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+10.378137474848536215
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+-4.53701666406556825
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+-6.6423741390377255556
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+-4.786272387470468459
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+-2.741049296500267296
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+-1.2325225844633767025
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+-1.636041494029026877
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+6.3210466589656322256
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+-9.7211027997994907679
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+7.5766663512648930734
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+-0.92974542943195159772
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+-2.1390624020457340571
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+-0.87106605422885940992
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+-6.008936402452662584
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+9.4958713887076768856
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+-1.4254858906178085043
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+-2.3953954348710366773
+print "$(fy[948])"
+-2.2401774507234795131
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+3.7572857143529114765
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+-13.743542026072150364
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+9.6395289175570351148
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+-2.5466408098218882294
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+-2.3422020659838080903
+print "$(fz[950])"
+-2.4799756562600645537
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+-0.87958882693478879222
+print "$(fy[951])"
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+-2.1394043846761547911
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+-8.3292560807614623997
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+-1.7744535252898292477
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+-2.0525187650321838895
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+-1.5025267440850591516
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+-0.9105786471310153285
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+print "$(fx[955])"
+-12.267759179086747068
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+-0.84913499863681440871
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+-2.615432290674712501
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+0.9697434958641828473
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+-3.6065357727415805478
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+-4.1386175260176747415
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+-1.5409281756311423717
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+12.202850108516781091
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+-4.634289381299809385
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+-7.1236678156760362413
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+-2.2533338370305222575
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+-1.3166457955318218165
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+1.4136030330816300449
+print "$(fy[960])"
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+-1.7840807822338635713
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+-5.1734009125505444615
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+1.7948258335898321647
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+-0.37856946701959459656
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+print "$(fx[963])"
+-0.15404215481048288972
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+-5.1635521417078349415
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+print "$(fx[964])"
+-4.0793657109505474523
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+-9.362632344906343107
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+-0.0083414372663952462972
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+10.443148328939120262
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+-1.7349155495524519743
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+print "$(fx[966])"
+2.6752244634474102725
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+-9.7612459416643169163
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+-4.4724504788996224391
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+print "$(fx[967])"
+-4.9222699957917788183
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+-22.26296387645763275
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+8.8763674565937371597
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+print "$(fx[968])"
+-0.029738740220237369627
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+-1.9352601397180402287
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+2.516356781950602084
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+print "$(fx[969])"
+9.7900880172902944309
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+1.6496357739275580023
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+-2.4808730938329937032
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+print "$(fx[970])"
+-1.5067744752916318873
+print "$(fy[970])"
+-0.075103288180364657922
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+-1.6979965534351255663
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+-2.6930523277720812558
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+-3.163276260015984942
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+print "$(fx[972])"
+5.7462715941374291617
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+8.5898425543497936019
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+print "$(fx[973])"
+4.7686548132168375957
+print "$(fy[973])"
+6.2774003041896264676
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+-5.5288339828785098007
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+-3.1752449988488171684
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+-4.1955944447505819639
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+-1.1832813698372239841
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+-0.72501785051913447688
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+-5.672378972425827115
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+-21.238365092444837501
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+-10.042390948594912103
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+5.785566392113961065
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+6.9147586704972701099
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+-0.30064223499968256714
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+print "$(fx[978])"
+-10.713470115653192849
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+-5.9036968994333136607
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+4.6964385638654757571
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+print "$(fx[980])"
+-2.4006782501175103484
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+-0.39849516557201608569
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+-0.21412715118092284783
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+-0.040026093858784861368
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+-0.40550566945360189131
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+-10.481042817808145173
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+-0.97653331963213529932
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+-2.8053178273973284895
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+8.2784627589172146145
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+-8.0310105384413574825
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+-2.451568806532022915
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+-1.2656052395071906158
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+-0.52710454129673189883
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+-3.5519849305929138694
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+-1.0708134858687958779
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+3.3377590074836755996
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+1.4432984381901139415
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+3.616381154922472696
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+-7.2261843439648458798
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+print "$(fx[988])"
+-1.5857588322112166068
+print "$(fy[988])"
+3.5208293815014104489
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+print "$(fx[989])"
+-3.4958363915773418285
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+-4.5756892605760919324
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+print "$(fx[990])"
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+-0.33858343138846802578
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+print "$(fx[991])"
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+-0.039312427886090905993
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+print "$(fx[992])"
+-4.3916346268998456281
+print "$(fy[992])"
+-4.6820078923795902526
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+-7.3896222758899909877
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+print "$(fx[993])"
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+print "$(fy[993])"
+-13.829017520690262799
+print "$(fz[993])"
+19.715297031092276825
+info system
+info system
+print "$(fx[994])"
+1.9904066277528560391
+print "$(fy[994])"
+0.48567518435231205043
+print "$(fz[994])"
+9.8085432451509468876
+info system
+info system
+print "$(fx[995])"
+15.145273593767683451
+print "$(fy[995])"
+-19.748623464694283314
+print "$(fz[995])"
+-23.55703069279724815
+info system
+info system
+print "$(fx[996])"
+-4.3345791718151627236
+print "$(fy[996])"
+-1.1975401617214584959
+print "$(fz[996])"
+-5.6918083930640070989
+info system
+info system
+print "$(fx[997])"
+2.6204516014519789735
+print "$(fy[997])"
+7.297352389467893552
+print "$(fz[997])"
+24.036933358763562296
+info system
+info system
+print "$(fx[998])"
+1.9472338742954986568
+print "$(fy[998])"
+1.3754341525507909338
+print "$(fz[998])"
+-4.3809614345890297571
+info system
+info system
+print "$(fx[999])"
+1.3352450450805946058
+print "$(fy[999])"
+-1.2357608222242317808
+print "$(fz[999])"
+-0.12691804349494817394
+info system
+info system
+print "$(fx[1000])"
+3.0987525287670472096
+print "$(fy[1000])"
+-4.5229391209691289788
+print "$(fz[1000])"
+-11.126400935652423385
+info system
+info system
+print "$(fx[1001])"
+18.533998802528060423
+print "$(fy[1001])"
+0.74262247887329035922
+print "$(fz[1001])"
+-5.6375009527425490319
+info system
+info system
+print "$(fx[1002])"
+4.2470296892740755368
+print "$(fy[1002])"
+2.2443782644453409425
+print "$(fz[1002])"
+2.910445571702797718
+info system
+info system
+print "$(fx[1003])"
+-4.9610004446075990359
+print "$(fy[1003])"
+0.53438436793738475217
+print "$(fz[1003])"
+6.0568004380661504271
+info system
+info system
+print "$(fx[1004])"
+6.6462386099038273102
+print "$(fy[1004])"
+3.2553097389455589727
+print "$(fz[1004])"
+1.7987780126337820086
+info system
+info system
+print "$(fx[1005])"
+-5.8941644292774464375
+print "$(fy[1005])"
+3.5189939002404506674
+print "$(fz[1005])"
+6.4348041071259247659
+info system
+info system
+print "$(fx[1006])"
+1.2139943233024421687
+print "$(fy[1006])"
+1.3313760559386302873
+print "$(fz[1006])"
+-1.3775109083565011403
+info system
+info system
+print "$(fx[1007])"
+-0.89678047005545225012
+print "$(fy[1007])"
+-4.1612700226420873406
+print "$(fz[1007])"
+-1.9319904486127679188
+info system
+info system
+print "$(fx[1008])"
+-3.3341963704601931262
+print "$(fy[1008])"
+-0.55208237303544160923
+print "$(fz[1008])"
+0.022481895933190089443
+info system
+info system
+print "$(fx[1009])"
+-4.3695614890617280324
+print "$(fy[1009])"
+-8.2316808912879206872
+print "$(fz[1009])"
+-19.54904603488125403
+info system
+info system
+print "$(fx[1010])"
+-2.1823511800730859278
+print "$(fy[1010])"
+1.6774700182705002405
+print "$(fz[1010])"
+6.3904133064728672053
+info system
+info system
+print "$(fx[1011])"
+2.3634551828995444822
+print "$(fy[1011])"
+9.7339816409029253919
+print "$(fz[1011])"
+9.2454682633885809651
+info system
+info system
+print "$(fx[1012])"
+-36.335075352621700517
+print "$(fy[1012])"
+2.9316319604262459642
+print "$(fz[1012])"
+-12.647813378724999112
+info system
+info system
+print "$(fx[1013])"
+10.893520155300222996
+print "$(fy[1013])"
+-2.78432582673805884
+print "$(fz[1013])"
+3.4079259203371856657
+fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
+timestep 1.0
+fix nvt_sim all nvt temp 300.0 300.0 100.0
+thermo_style custom step
+dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpQ9Ituc/dump.result id x y z vx vy vz
+dump_modify result sort id
+run 50 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.165354
+  grid = 27 27 27
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0390007
+  estimated relative force accuracy = 0.000117449
+  using double precision FFTs
+  3d grid and FFT values/proc = 32768 19683
+Memory usage per processor = 22.9879 Mbytes
+Step 
+       0 
+      50 
+Loop time of 0.478897 on 1 procs for 50 steps with 1013 atoms
+
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+info dumps
+undump result
+info fixes
+unfix apply_user_force
+unfix nvt_sim
+info system
+info system
+info system
+info system
+fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
+timestep 1.0
+fix nvt_sim all nvt temp 300.0 300.0 100.0
+thermo_style custom step
+dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmp2MlKU3/dump.result id x y z vx vy vz
+dump_modify result sort id
+run 50 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.165354
+  grid = 27 27 27
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0390007
+  estimated relative force accuracy = 0.000117449
+  using double precision FFTs
+  3d grid and FFT values/proc = 32768 19683
+Memory usage per processor = 22.9879 Mbytes
+Step 
+      50 
+     100 
+Loop time of 0.490534 on 1 procs for 50 steps with 1013 atoms
+
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
+info dumps
+undump result
+info fixes
+unfix apply_user_force
+unfix nvt_sim
+info system
+info system
+info system
+info system
+fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
+timestep 1.0
+fix nvt_sim all nvt temp 300.0 300.0 100.0
+thermo_style custom step
+dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmp6YU2wx/dump.result id x y z vx vy vz
+dump_modify result sort id
+run 50 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.165354
+  grid = 27 27 27
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0390007
+  estimated relative force accuracy = 0.000117449
+  using double precision FFTs
+  3d grid and FFT values/proc = 32768 19683
+Memory usage per processor = 22.9879 Mbytes
+Step 
+     100 
+     150 
+Loop time of 0.453755 on 1 procs for 50 steps with 1013 atoms
+
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+info dumps
+undump result
+info fixes
+unfix apply_user_force
+unfix nvt_sim
+info system
+info system
+info system
+info system
+fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
+timestep 1.0
+fix nvt_sim all nvt temp 300.0 300.0 100.0
+thermo_style custom step
+dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpN10Jsp/dump.result id x y z vx vy vz
+dump_modify result sort id
+run 50 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.165354
+  grid = 27 27 27
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0390007
+  estimated relative force accuracy = 0.000117449
+  using double precision FFTs
+  3d grid and FFT values/proc = 32768 19683
+Memory usage per processor = 22.9879 Mbytes
+Step 
+     150 
+     200 
+Loop time of 0.454817 on 1 procs for 50 steps with 1013 atoms
+
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+info dumps
+undump result
+info fixes
+unfix apply_user_force
+unfix nvt_sim
+info system
+info system
+info system
+info system
+fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
+timestep 1.0
+fix nvt_sim all nvt temp 300.0 300.0 100.0
+thermo_style custom step
+dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpGUPul_/dump.result id x y z vx vy vz
+dump_modify result sort id
+run 50 post no
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.165354
+  grid = 27 27 27
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0390007
+  estimated relative force accuracy = 0.000117449
+  using double precision FFTs
+  3d grid and FFT values/proc = 32768 19683
+Memory usage per processor = 22.9879 Mbytes
+Step 
+     200 
+     250 
+Loop time of 0.455507 on 1 procs for 50 steps with 1013 atoms
+
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+info fixes
+unfix apply_user_force
+unfix nvt_sim
+info system
+info system
+info system
+info system
+Total wall time: 0:00:39
diff --git a/moldesign/_notebooks/Example 6. LAMMPS energy model and integrator.ipynb b/moldesign/_notebooks/Example 6. LAMMPS energy model and integrator.ipynb
new file mode 100644
index 0000000..9901b39
--- /dev/null
+++ b/moldesign/_notebooks/Example 6. LAMMPS energy model and integrator.ipynb	
@@ -0,0 +1,150 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import moldesign as mdt\n",
+    "from moldesign import units as u\n",
+    "import ipywidgets as ipy"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from moldesign.models.lammps_model import LAMMPSPotential\n",
+    "import parmed as med\n",
+    "# mdt.configure()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "mol = mdt.from_pdb('1yu8')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "mol = mdt.Molecule(mol.residues[0:10])"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "mdmol = mdt.assign_forcefield(mol)\n",
+    "atom = mdmol.atoms[13]\n",
+    "print \"Done parameterizing\""
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "print mdmol.write('pdb')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "######### Create LAMMPSInteractive model and run NVT simulation #########\n",
+    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive)\n",
+    "\n",
+    "data = mdmol.energy_model.get_lammps_data()\n",
+    "print"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "print data"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "mdmol.calculate()\n",
+    "mdmol.set_integrator(integrator=mdt.integrators.LAMMPSLangevin, timestep=1.0*u.fs,\n",
+    "                     temperature=300.0*u.kelvin, frame_interval=50.0*u.fs, constrain_hbonds=False, constrain_water=False)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "\n",
+    "mdmol.energy_model.apply_force(mdmol.atoms[11:20], [10.0, 0.0, 3.0] * u.kcalpermol/u.angstrom)\n",
+    "mytraj = mdmol.run(200 * u.fs)\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 2",
+   "language": "python",
+   "name": "python2"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 2
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython2",
+   "version": "2.7.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
\ No newline at end of file
diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
index 42a0a33..bee58eb 100644
--- a/moldesign/integrators/lammps_integrator.py
+++ b/moldesign/integrators/lammps_integrator.py
@@ -42,16 +42,16 @@ def exports(o):
 
 
 @exports
-class LAMMPSNvt(ConstantTemperatureBase):
+class LAMMPSLangevin(ConstantTemperatureBase):
 
     NAME_RESULT = "result"  # Name used for dump
     NAME_AFFECTED_ATOMS = "affected_atoms"  # Name used for grouped atoms
-    NAME_NVT_SIM = "nvt_sim"    # Name used for nvt
+    NAME_LANGEVIN = "langevin_sim"    # Name used for Langevin
     NAME_ADDFORCE = "add_user_force"    # Name used for addforce
     
     # TODO: raise exception if any constraints are requested ...
     def __init__(self, *args, **kwargs):
-        super(LAMMPSNvt, self).__init__(*args, **kwargs)
+        super(LAMMPSLangevin, self).__init__(*args, **kwargs)
         self._prepped = False # is the model prepped?
         self._model = None
 
@@ -63,7 +63,7 @@ def __init__(self, *args, **kwargs):
     def run(self, run_for):
         """
         Users won't call this directly - instead, use mol.run
-        Propagate position, momentum by a single timestep using LAMMPS NVT
+        Propagate position, momentum by a single timestep using LAMMPS Langevin
         
         Arguments:
             run_for (int): number of timesteps OR amount of time to run for
@@ -103,7 +103,7 @@ def run(self, run_for):
             lmps.command("unfix " + fix.get('name'))
 
         # Create trajectory object
-        self.traj = Trajectory(self.mol, unit_system=self._model.unit_system)
+        self.traj = Trajectory(self.mol)
         self.mol.calculate()
 
         # Dynamics loop over the dump file
@@ -121,7 +121,7 @@ def run(self, run_for):
 
     def prep(self):
         """
-        Prepare the LAMMPS system by configuring it for NVT simulation
+        Prepare the LAMMPS system by configuring it for Langevin simulation
         
         Arguments:
             run_for (int): number of timesteps OR amount of time to run for
@@ -140,21 +140,31 @@ def _configure_system(self):
         # Get lammps object from model
         lmps = self._model.lammps_system
 
+        # Check if we need to constrain hbonds
+        if self.params.get('constrain_hbonds', False):
+            raise NotImplementedError('SHAKE not implemented')
+
+        # Check if we need to constrain water
+        if self.params.get('constrain_water', False):
+            raise NotImplementedError('SHAKE not implemented')
+
         # Set timestep
         lmps.command("timestep " + str(self.params.timestep.value_in(u.fs)))
         
-        # Set NVT settings
-        nvt_command = "fix {0} all nvt temp {1} {2} {3}".format(self.NAME_NVT_SIM,
+        # Set Langevin settings
+        lmps.command("fix lange_nve all nve")
+        langevin_command = "fix {0} all langevin {1} {2} {3} 48279".format(self.NAME_LANGEVIN,
                                                                 self.params.temperature.value_in(u.kelvin),
                                                                 self.params.temperature.value_in(u.kelvin), 100.0)
-        lmps.command(nvt_command)
+        lmps.command(langevin_command)
 
         # Group affected atom
         if self._model.affected_atoms is not None:
             group_atom_cmd = "group {0} id ".format(self.NAME_AFFECTED_ATOMS)
             atoms = self._model.affected_atoms
             for atom in atoms:
-                group_atom_cmd +=  "{0} ".format(atom.index+1)
+                group_atom_cmd += "{0} ".format(atom.index+1)
+            print group_atom_cmd
             lmps.command(group_atom_cmd.rstrip())
 
         # Apply user force fix
@@ -185,9 +195,4 @@ def step(self, idx, results):
         self.mol.positions = pos_array * u.angstrom
         self.mol.velocities = vel_array * u.angstrom / u.fs
 
-        self.time += self.params.frame_interval
-
-
-
-
-
+        self.time += self.params.frame_interval
\ No newline at end of file
diff --git a/moldesign/models/amber2lammps.py b/moldesign/models/amber2lammps.py
deleted file mode 100644
index b812e76..0000000
--- a/moldesign/models/amber2lammps.py
+++ /dev/null
@@ -1,945 +0,0 @@
-#! /usr/bin/evn python2
-
-# This is amber2lammps, a program written by Keir E. Novik to convert
-# Amber files to Lammps files.
-#
-# Copyright 1999, 2000 Keir E. Novik; all rights reserved.
-# 
-# Modified by Vikas Varshney, U Akron, 5 July 2005, as described in README
-# Bug Fixed :Third argument in Dihedral Coeffs section is an integer - Ketan S Khare September 26, 2011
-# Modified by Vikas Varshney, Oct 8, 2013 to include additional flags (Atomic_Number, Coulombic and van der Waals 1-4 factors which are included in newer vesions of .top and .crd files in amber12. 
-
-#============================================================
-
-def Pop(S, I=-1):
-    'Pop item I from list'
-    X = S[I]
-    del S[I]
-    return X
-
-#============================================================
-
-class Lammps:
-
-    #--------------------------------------------------------
-
-    def Dump(self):
-        'Write out contents of self (intended for debugging)'
-        Name_list = self.__dict__.keys()
-        Name_list.sort()
-        for Name in Name_list:
-            print Name + ':', self.__dict__[Name]
-
-    #--------------------------------------------------------
-
-    def Write_data(self, filepath, Item_list):
-        'Write the Lammps data to file (used by Write_Lammps)'
-        import os, sys
-
-        Filename = filepath
-
-        print 'Writing', Filename + '...',
-        sys.stdout.flush()
-
-        try:
-            F = open(Filename, 'w')
-        except IOError, Detail:
-            print '(error:', Detail[1] + '!)'
-            return
-
-        try:
-            F.writelines(Item_list)
-        except IOError, Detail:
-            print '(error:', Detail[1] + '!)'
-            F.close()
-            return
-
-        F.close()
-        print 'done.'
-
-    #--------------------------------------------------------
-
-    def Write_Lammps(self, filepath):
-        'Write the Lammps data file, ignoring blank sections'
-        import string
-        L = []
-
-        L.append('LAMMPS data file for ' + self.name + '\n\n')
-
-        L.append(`self.atoms` + ' atoms\n')
-        L.append(`self.bonds` + ' bonds\n')
-        L.append(`self.angles` + ' angles\n')
-        L.append(`self.dihedrals` + ' dihedrals\n')
-        L.append(`self.impropers` + ' impropers\n\n')
-
-        L.append(`self.atom_types` + ' atom types\n')
-	if self.bonds > 0:
-            L.append(`self.bond_types` + ' bond types\n')
-	if self.angles > 0:
-            L.append(`self.angle_types` + ' angle types\n')
-	if self.dihedrals > 0:
-            L.append(`self.dihedral_types` + ' dihedral types\n')
-	L.append('\n')
-        
-        L.append(`self.xlo - 50` + ' ' + `self.xhi + 50` + ' xlo xhi\n')
-        L.append(`self.ylo - 50` + ' ' + `self.yhi + 50` + ' ylo yhi\n')
-        L.append(`self.zlo - 50` + ' ' + `self.zhi + 50` + ' zlo zhi\n\n')
-
-        if self.atom_types != 0:
-            L.append('Masses\n\n')
-            for i in range(self.atom_types):
-                L.append(`i+1` + ' ' + `self.Masses[i]` + '\n')
-            L.append('\n')
-
-            L.append('Pair Coeffs\n\n')
-            for i in range(self.atom_types):
-                L.append(`i+1`)
-                for j in range(len(self.Nonbond_Coeffs[0])):
-                    L.append(' ' + `self.Nonbond_Coeffs[i][j]`)
-                L.append('\n')
-            L.append('\n')
-
-        if self.bonds != 0 and self.bond_types != 0:
-            L.append('Bond Coeffs\n\n')
-            for i in range(self.bond_types):
-                L.append(`i+1`)
-                for j in range(len(self.Bond_Coeffs[0])):
-                    L.append(' ' + `self.Bond_Coeffs[i][j]`)
-                L.append('\n')
-            L.append('\n')
-
-        if self.angles != 0 and self.angle_types != 0:
-            L.append('Angle Coeffs\n\n')
-            for i in range(self.angle_types):
-                L.append(`i+1`)
-                for j in range(len(self.Angle_Coeffs[0])):
-                    L.append(' ' + `self.Angle_Coeffs[i][j]`)
-                L.append('\n')
-            L.append('\n')
-
-        if self.dihedrals != 0 and self.dihedral_types != 0:
-            L.append('Dihedral Coeffs\n\n')
-            for i in range(self.dihedral_types):
-                L.append(`i+1`)
-                for j in range(len(self.Dihedral_Coeffs[0])):
-                    L.append(' ' + `self.Dihedral_Coeffs[i][j]`)
-                L.append('\n')
-            L.append('\n')
-
-        if self.atoms != 0:
-            L.append('Atoms\n\n')
-            for i in range(self.atoms):
-                L.append(`i+1`)
-                for j in range(len(self.Atoms[0])):
-                    L.append(' ' + `self.Atoms[i][j]`)
-                L.append('\n')
-            L.append('\n')
-
-        if self.bonds != 0 and self.bond_types != 0:
-            L.append('Bonds\n\n')
-            for i in range(self.bonds):
-                L.append(`i+1`)
-                for j in range(len(self.Bonds[0])):
-                    L.append(' ' + `self.Bonds[i][j]`)
-                L.append('\n')
-            L.append('\n')
-
-        if self.angles != 0 and self.angle_types != 0:
-            L.append('Angles\n\n')
-            for i in range(self.angles):
-                L.append(`i+1`)
-                for j in range(len(self.Angles[0])):
-                    L.append(' ' + `self.Angles[i][j]`)
-                L.append('\n')
-            L.append('\n')
-
-        if self.dihedrals != 0 and self.dihedral_types != 0:
-            L.append('Dihedrals\n\n')
-            for i in range(self.dihedrals):
-                L.append(`i+1`)
-                for j in range(len(self.Dihedrals[0])):
-                    L.append(' ' + `self.Dihedrals[i][j]`)
-                L.append('\n')
-            L.append('\n')
-
-        self.Write_data(filepath, L)
-
-#============================================================
-
-class Amber:
-    def __init__(self):
-        'Initialise the Amber class'
-        self.CRD_is_read = 0
-        self.TOP_is_read = 0
-
-    #--------------------------------------------------------
-
-    def Dump(self):
-        'Write out contents of self (intended for debugging)'
-        Name_list = self.__dict__.keys()
-        Name_list.sort()
-        for Name in Name_list:
-            print Name + ':', self.__dict__[Name]
-
-    #--------------------------------------------------------
-
-    def Coerce_to_Lammps(self):
-        'Return the Amber data converted to Lammps format'
-
-        import math
-
-        if self.CRD_is_read and self.TOP_is_read:
-            l = Lammps()
-            print 'Converting...',
-
-            l.name = self.ITITL
-            l.atoms = self.NATOM
-            l.bonds = self.NBONH + self.MBONA
-            l.angles = self.NTHETH + self.MTHETA
-            l.dihedrals = self.NPHIH + self.MPHIA
-            l.impropers = 0
-            l.atom_types = self.NTYPES
-            l.bond_types = self.NUMBND
-            l.angle_types = self.NUMANG
-            l.dihedral_types = self.NPTRA
-
-            Shift = 0
-            if self.__dict__.has_key('BOX'):
-                l.xlo = 0.0
-                l.xhi = self.BOX[0]
-                l.ylo = 0.0
-                l.yhi = self.BOX[1]
-                l.zlo = 0.0
-                l.zhi = self.BOX[2]
-                if (l.xlo > min(self.X)) or (l.xhi < max(self.X)) or \
-                   (l.ylo > min(self.Y)) or (l.yhi < max(self.Y)) or \
-                   (l.zlo > min(self.Z)) or (l.zhi < max(self.Z)):
-                    #  Vikas Modification: Disabling Shifting. This means I am intend to send exact coordinates of each atom and let LAMMPS 
-                    #  take care of imaging into periodic image cells. If one wants to shift all atoms in the periodic box, 
-                    #  please uncomment the below 2 lines.
-	            print '(warning: Currently not shifting the atoms to the periodic box)' 
-                    #Shift = 1
-            else:
-                print '(warning: Guessing at periodic box!)',
-                l.xlo = min(self.X)
-                l.xhi = max(self.X)
-                l.ylo = min(self.Y)
-                l.yhi = max(self.Y)
-                l.zlo = min(self.Z)
-                l.zhi = max(self.Z)
-
-            # This doesn't check duplicate values
-            l.Masses = []
-            for i in range(l.atom_types):
-                l.Masses.append(0)
-            for i in range(self.NATOM):
-                l.Masses[self.IAC[i] - 1] = self.AMASS[i]
-
-            l.Nonbond_Coeffs = []
-            for i in range(self.NTYPES):
-                l.Nonbond_Coeffs.append([0,0])
-            for i in range(self.NTYPES):
-                j = self.ICO[i * (self.NTYPES + 1)] - 1
-                if self.CN1[j] == 0.0:
-                    l.Nonbond_Coeffs[i][0] = 0.0
-                else:
-                    l.Nonbond_Coeffs[i][0] = \
-                                0.25 * (self.CN2[j])**2 / self.CN1[j]
-                if self.CN2[j] == 0.0:
-                    l.Nonbond_Coeffs[i][1] = 0.0
-                else:
-                    l.Nonbond_Coeffs[i][1] = \
-                                (self.CN1[j] / self.CN2[j])**(1.0/6.0)
-
-            l.Bond_Coeffs = []
-            for i in range(self.NUMBND):
-                l.Bond_Coeffs.append([0,0])
-            for i in range(self.NUMBND):
-                l.Bond_Coeffs[i][0] = self.RK[i]
-                l.Bond_Coeffs[i][1] = self.REQ[i]
-
-            l.Angle_Coeffs = []
-            for i in range(self.NUMANG):
-                l.Angle_Coeffs.append([0,0])
-            for i in range(self.NUMANG):
-                l.Angle_Coeffs[i][0] = self.TK[i]
-                l.Angle_Coeffs[i][1] = (180/math.pi) * self.TEQ[i]
-
-            l.Dihedral_Coeffs = []
-            for i in range(self.NPTRA):
-                l.Dihedral_Coeffs.append([0,0,0])
-            for i in range(self.NPTRA):
-                l.Dihedral_Coeffs[i][0] = self.PK[i]
-                if self.PHASE[i] == 0:
-                    l.Dihedral_Coeffs[i][1] = 1
-                else:
-                    l.Dihedral_Coeffs[i][1] = -1
-                l.Dihedral_Coeffs[i][2] = int(self.PN[i])
-
-            l.Atoms = []
-            for i in range(self.NATOM):
-                x = self.X[i]
-                y = self.Y[i]
-                z = self.Z[i]
-                if Shift:
-                    while x < l.xlo:
-                        x = x + self.BOX[0]
-                    while x > l.xhi:
-                        x = x - self.BOX[0]
-                    while y < l.ylo:
-                        y = y + self.BOX[1]
-                    while y > l.yhi:
-                        y = y - self.BOX[1]
-                    while z < l.zlo:
-                        z = z + self.BOX[2]
-                    while z > l.zhi:
-                        z = z - self.BOX[2]
-                l.Atoms.append([0, self.IAC[i], self.CHRG[i]/18.2223, \
-                                x, y, z])
-
-            l.Bonds = []
-            for i in range(l.bonds):
-                l.Bonds.append([0,0,0])
-            for i in range(self.NBONH):
-                l.Bonds[i][0] = self.ICBH[i]
-                l.Bonds[i][1] = abs(self.IBH[i])/3 + 1
-                l.Bonds[i][2] = abs(self.JBH[i])/3 + 1
-            for i in range(self.NBONA):
-                l.Bonds[self.NBONH + i][0] = self.ICB[i]
-                l.Bonds[self.NBONH + i][1] = abs(self.IB[i])/3 + 1
-                l.Bonds[self.NBONH + i][2] = abs(self.JB[i])/3 + 1
-
-            l.Angles = []
-            for i in range(l.angles):
-                l.Angles.append([0,0,0,0])
-            for i in range(self.NTHETH):
-                l.Angles[i][0] = self.ICTH[i]
-                l.Angles[i][1] = abs(self.ITH[i])/3 + 1
-                l.Angles[i][2] = abs(self.JTH[i])/3 + 1
-                l.Angles[i][3] = abs(self.KTH[i])/3 + 1
-            for i in range(self.NTHETA):
-                l.Angles[self.NTHETH + i][0] = self.ICT[i]
-                l.Angles[self.NTHETH + i][1] = abs(self.IT[i])/3 + 1
-                l.Angles[self.NTHETH + i][2] = abs(self.JT[i])/3 + 1
-                l.Angles[self.NTHETH + i][3] = abs(self.KT[i])/3 + 1
-
-            l.Dihedrals = []
-            for i in range(l.dihedrals):
-                l.Dihedrals.append([0,0,0,0,0])
-            for i in range(self.NPHIH):
-                l.Dihedrals[i][0] = self.ICPH[i]
-                l.Dihedrals[i][1] = abs(self.IPH[i])/3 + 1
-                l.Dihedrals[i][2] = abs(self.JPH[i])/3 + 1
-                l.Dihedrals[i][3] = abs(self.KPH[i])/3 + 1
-                l.Dihedrals[i][4] = abs(self.LPH[i])/3 + 1
-            for i in range(self.NPHIA):
-                l.Dihedrals[self.NPHIH + i][0] = self.ICP[i]
-                l.Dihedrals[self.NPHIH + i][1] = abs(self.IP[i])/3 + 1
-                l.Dihedrals[self.NPHIH + i][2] = abs(self.JP[i])/3 + 1
-                l.Dihedrals[self.NPHIH + i][3] = abs(self.KP[i])/3 + 1
-                l.Dihedrals[self.NPHIH + i][4] = abs(self.LP[i])/3 + 1
-
-            print 'done.'
-            return l
-        else:
-            print '(Error: Not all the Amber data has been read!)'
-    
-    #--------------------------------------------------------
-
-    def Read_data(self, Filename):
-        'Read the filename, returning a list of strings'
-
-        import string, sys
-
-        print 'Reading', Filename + '...',
-        sys.stdout.flush()
-
-        try:
-            F = open(Filename)
-        except IOError, Detail:
-            print '(error:', Detail[1] + '!)'
-            return
-
-        try:
-            Lines = F.readlines()
-        except IOError, Detail:
-            print '(error:', Detail[1] + '!)'
-            F.close()
-            return
-
-        F.close()
-
-        # If the first line is empty, use the Basename
-        if Filename[-4:] == '.crd':
-	    if string.split(Lines[0]) == []: # This line corresponds to TITLE name in CRD file
-                Basename = Filename[:string.find(Filename, '.')]
-                Item_list = [Basename]
-                print 'Warning: Title not present... Assigning Basename as Title'
-	    else:
-                Item_list = []
-	else:
-	    if string.split(Lines[3]) == []: # This line corresponds to TITLE name in TOPOLOGY file
-                Basename = Filename[:string.find(Filename, '.')]
-                Item_list = [Basename]
-                print 'Warning: Title not present... Assigning Basename as Title'
-            else:
-                Item_list = []
-
-        for Line in Lines:
-	    if Line[0]!='%': #Vikas' Modification: This condition ignores all the lines starting with % in the topology file.
-            	Item_list.extend(string.split(Line))
-
-        return Item_list
-
-    #--------------------------------------------------------
-
-    def Read_CRD(self, filepath):
-        'Read the Amber coordinate/restart (.crd) file'
-
-        # The optional velocities and periodic box size are not yet parsed.
-
-        Item_list = self.Read_data(filepath)
-
-        if Item_list == None:
-            return
-        elif len(Item_list) < 2:
-            print '(error: File too short!)'
-            return
-
-        # Parse the data
-        if self.__dict__.has_key('ITITL'):
-            if Pop(Item_list,0) != self.ITITL:
-	        print '(warning: ITITL differs!)',
-        else:
-            self.ITITL = Pop(Item_list,0)
-        print self.ITITL #Vikas Modification : Priting the Title
-
-        if self.__dict__.has_key('NATOM'):
-            if eval(Pop(Item_list,0)) != self.NATOM:
-		print '(error: NATOM differs!)'
-                return
-        else:
-            self.NATOM = eval(Pop(Item_list,0))
-	print self.NATOM # Vikas' Modification: Printing number of atoms just to make sure that the program is reading the correct value. 
-
-        #if len(Item_list) == 1 + 3 * self.NATOM:
-        # Vikas' Modification: I changed the condition.
-	if (len(Item_list)%3) != 0:
-	    self.TIME = eval(Pop(Item_list,0))
-        else:
-            self.TIME = 0
-	print self.TIME # Vikas' Modification : Printing simulation time, just to make sure that the program is readint the correct value.
-        if len(Item_list) < 3 * self.NATOM:
-            print '(error: File too short!)'
-            return
-
-        self.X = []
-        self.Y = []
-        self.Z = []
-        for i in range(self.NATOM):
-            self.X.append(eval(Pop(Item_list,0)))
-            self.Y.append(eval(Pop(Item_list,0)))
-            self.Z.append(eval(Pop(Item_list,0)))
-
-        if (self.NATOM == 1) and len(Item_list):
-            print '(warning: Ambiguity!)',
-
-        if len(Item_list) >= 3 * self.NATOM:
-                self.VX = []
-                self.VY = []
-                self.VZ = []
-                for i in range(self.NATOM):
-                    self.VX.append(eval(Pop(Item_list,0)))
-                    self.VY.append(eval(Pop(Item_list,0)))
-                    self.VZ.append(eval(Pop(Item_list,0)))
-
-        if len(Item_list) >= 3:
-            self.BOX = []
-            for i in range(3):
-                self.BOX.append(eval(Pop(Item_list,0)))
-
-        if len(Item_list):
-            print '(warning: File too large!)',
-        
-        print 'done.'
-        self.CRD_is_read = 1
-
-    #--------------------------------------------------------
-
-    def Read_TOP(self, filepath):
-        'Read the Amber parameter/topology (.top) file'
-        Item_list = self.Read_data(filepath)
-
-        if Item_list == None:
-            return
-        elif len(Item_list) < 31:
-            print '(error: File too short!)'
-            return
-
-       # Parse the data
-        if self.__dict__.has_key('ITITL'):
-            if Pop(Item_list,0) != self.ITITL:
-                print '(warning: ITITL differs!)'
-        else:
-            self.ITITL = Pop(Item_list,0)
-	print self.ITITL # Printing Self Title
-
-        if self.__dict__.has_key('NATOM'):
-            if eval(Pop(Item_list,0)) != self.NATOM:
-                print '(error: NATOM differs!)'
- 		return
-        else:
-            self.NATOM = eval(Pop(Item_list,0))
-        print self.NATOM # Printing total number of atoms just to make sure that thing are going right
-        self.NTYPES = eval(Pop(Item_list,0))
-        self.NBONH  = eval(Pop(Item_list,0))
-        self.MBONA  = eval(Pop(Item_list,0))
-        self.NTHETH = eval(Pop(Item_list,0))
-        self.MTHETA = eval(Pop(Item_list,0))
-        self.NPHIH  = eval(Pop(Item_list,0))
-        self.MPHIA  = eval(Pop(Item_list,0))
-        self.NHPARM = eval(Pop(Item_list,0))
-        self.NPARM  = eval(Pop(Item_list,0))
-        self.NEXT   = eval(Pop(Item_list,0))
-        self.NRES   = eval(Pop(Item_list,0))
-        self.NBONA  = eval(Pop(Item_list,0))
-        self.NTHETA = eval(Pop(Item_list,0))
-        self.NPHIA  = eval(Pop(Item_list,0))
-        self.NUMBND = eval(Pop(Item_list,0))
-        self.NUMANG = eval(Pop(Item_list,0))
-        self.NPTRA  = eval(Pop(Item_list,0))
-        self.NATYP  = eval(Pop(Item_list,0))
-        self.NPHB   = eval(Pop(Item_list,0))
-        self.IFPERT = eval(Pop(Item_list,0))
-        self.NBPER  = eval(Pop(Item_list,0))
-        self.NGPER  = eval(Pop(Item_list,0))
-        self.NDPER  = eval(Pop(Item_list,0))
-        self.MBPER  = eval(Pop(Item_list,0))
-        self.MGPER  = eval(Pop(Item_list,0))
-        self.MDPER  = eval(Pop(Item_list,0))
-        self.IFBOX  = eval(Pop(Item_list,0))
-        self.NMXRS  = eval(Pop(Item_list,0))
-        self.IFCAP  = eval(Pop(Item_list,0))
-
-        #....................................................
-
-        if len(Item_list) < 5 * self.NATOM + self.NTYPES**2 + \
-           2*(self.NRES + self.NUMBND + self.NUMANG) + \
-           3*self.NPTRA + self.NATYP:
-            print '(error: File too short!)'
-            return -1
-
-        self.IGRAPH = []
-        Pop(Item_list,0)
-
-	  # A little kludge is needed here, since the IGRAPH strings are
-        # not separated by spaces if 4 characters in length.
-        for i in range(self.NATOM):
-            if len(Item_list[0]) > 4:
-                Item_list.insert(1, Item_list[0][4:])
-                Item_list.insert(1, Item_list[0][0:4])
-                del Item_list[0]
-            self.IGRAPH.append(Pop(Item_list,0))
-        
-	# Vikas' Modification : In the following section, I am printing out each quantity which is currently being read from the topology file.
-	print 'Reading Charges...'
-        self.CHRG = []
-      	for i in range(self.NATOM):
-            self.CHRG.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Atomic Number...'
-        self.ANUMBER = []
-      	for i in range(self.NATOM):
-            self.ANUMBER.append(eval(Pop(Item_list,0)))
-
-        print 'Reading Atomic Masses...'
-	self.AMASS = []
-        for i in range(self.NATOM):
-            self.AMASS.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Atom Types...'
-        self.IAC = []
-        for i in range(self.NATOM):
-            self.IAC.append(eval(Pop(Item_list,0)))
-
-        print 'Reading Excluded Atoms...'
-	self.NUMEX = []
-        for i in range(self.NATOM):
-            self.NUMEX.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Non-bonded Parameter Index...'
-        self.ICO = []
-        for i in range(self.NTYPES**2):
-            self.ICO.append(eval(Pop(Item_list,0)))
-
-        print 'Reading Residue Labels...'
-	self.LABRES = []
-        for i in range(self.NRES):
-            self.LABRES.append(Pop(Item_list,0))
-
-        print 'Reading Residues Starting Pointers...'
-	self.IPRES = []
-        for i in range(self.NRES):
-            self.IPRES.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Bond Force Constants...'
-        self.RK = []
-        for i in range(self.NUMBND):
-            self.RK.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Equilibrium Bond Values...'
-        self.REQ = []
-        for i in range(self.NUMBND):
-            self.REQ.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Angle Force Constants...' 
-        self.TK = []
-        for i in range(self.NUMANG):
-            self.TK.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Equilibrium Angle Values...'
-        self.TEQ = []
-        for i in range(self.NUMANG):
-            self.TEQ.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Dihedral Force Constants...'
-        self.PK = []
-        for i in range(self.NPTRA):
-            self.PK.append(eval(Pop(Item_list,0)))
-        
-	print 'Reading Dihedral Periodicity...' 
-        self.PN = []
-        for i in range(self.NPTRA):
-            self.PN.append(eval(Pop(Item_list,0)))
-        
-	print 'Reading Dihedral Phase...'
-        self.PHASE = []
-        for i in range(self.NPTRA):
-            self.PHASE.append(eval(Pop(Item_list,0)))
-        
-	print 'Reading 1-4 Electrostatic Scaling Factor...'
-        self.SCEEFAC = []
-        for i in range(self.NPTRA):
-            self.SCEEFAC.append(eval(Pop(Item_list,0)))
-        
-	print 'Reading 1-4 Van der Waals Scaling Factor...'
-        self.SCNBFAC = []
-        for i in range(self.NPTRA):
-            self.SCNBFAC.append(eval(Pop(Item_list,0)))
-        
-	print 'Reading Solty...' #I think this is currently not used in AMBER. Check it out, though
-        self.SOLTY = []
-        for i in range(self.NATYP):
-            self.SOLTY.append(eval(Pop(Item_list,0)))
-
-        #....................................................
-
-        if len(Item_list) < 2 * self.NTYPES * (self.NTYPES + 1) / 2:
-            print '(error: File too short!)'
-            return -1
-
-	print 'Reading LJ A Coefficient...'
-        self.CN1 = []
-        for i in range(self.NTYPES * (self.NTYPES + 1) / 2):
-            self.CN1.append(eval(Pop(Item_list,0)))
-
-	print 'Reading LJ B Coefficient...'
-        self.CN2 = []
-        for i in range(self.NTYPES * (self.NTYPES + 1) / 2):
-            self.CN2.append(eval(Pop(Item_list,0)))
-
-        #....................................................
-
-        if len(Item_list) < 3 * (self.NBONH + self.NBONA) + \
-           4 * (self.NTHETH + self.NTHETA) + 5 * (self.NPHIH + self.NPHIA):
-            print '(error: File too short!)'
-            return -1
-
-	print 'Reading Bonds which include hydrogen...'
-        self.IBH = []
-        self.JBH = []
-        self.ICBH = []
-        for i in range(self.NBONH):
-            self.IBH.append(eval(Pop(Item_list,0)))
-            self.JBH.append(eval(Pop(Item_list,0)))
-            self.ICBH.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Bonds which dont include hydrogen...'
-        self.IB = []
-        self.JB = []
-        self.ICB = []
-        for i in range(self.NBONA):
-            self.IB.append(eval(Pop(Item_list,0)))
-            self.JB.append(eval(Pop(Item_list,0)))
-            self.ICB.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Angles which include hydrogen...' 
-        self.ITH = []
-        self.JTH = []
-        self.KTH = []
-        self.ICTH = []
-        for i in range(self.NTHETH):
-            self.ITH.append(eval(Pop(Item_list,0)))
-            self.JTH.append(eval(Pop(Item_list,0)))
-            self.KTH.append(eval(Pop(Item_list,0)))
-            self.ICTH.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Angles which dont include hydrogen...'
-        self.IT = []
-        self.JT = []
-        self.KT = []
-        self.ICT = []
-        for i in range(self.NTHETA):
-            self.IT.append(eval(Pop(Item_list,0)))
-            self.JT.append(eval(Pop(Item_list,0)))
-            self.KT.append(eval(Pop(Item_list,0)))
-            self.ICT.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Dihedrals which include hydrogen...'
-        self.IPH = []
-        self.JPH = []
-        self.KPH = []
-        self.LPH = []
-        self.ICPH = []
-        for i in range(self.NPHIH):
-            self.IPH.append(eval(Pop(Item_list,0)))
-            self.JPH.append(eval(Pop(Item_list,0)))
-            self.KPH.append(eval(Pop(Item_list,0)))
-            self.LPH.append(eval(Pop(Item_list,0)))
-            self.ICPH.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Dihedrals which dont include hydrogen...'
-        self.IP = []
-        self.JP = []
-        self.KP = []
-        self.LP = []
-        self.ICP = []
-        for i in range(self.NPHIA):
-            self.IP.append(eval(Pop(Item_list,0)))
-            self.JP.append(eval(Pop(Item_list,0)))
-            self.KP.append(eval(Pop(Item_list,0)))
-            self.LP.append(eval(Pop(Item_list,0)))
-            self.ICP.append(eval(Pop(Item_list,0)))
-
-        #....................................................
-
-        if len(Item_list) < self.NEXT + 3 * self.NPHB + 4 * self.NATOM:
-            print '(error: File too short!)'
-            return -1
-
-	print 'Reading Excluded Atom List...'
-        self.NATEX = []
-        for i in range(self.NEXT):
-            self.NATEX.append(eval(Pop(Item_list,0)))
-
-	print 'Reading H-Bond A Coefficient, corresponding to r**12 term for all possible types...'
-        self.ASOL = []
-        for i in range(self.NPHB):
-            self.ASOL.append(eval(Pop(Item_list,0)))
-
-	print 'Reading H-Bond B Coefficient, corresponding to r**10 term for all possible types...'
-        self.BSOL = []
-        for i in range(self.NPHB):
-            self.BSOL.append(eval(Pop(Item_list,0)))
-
-	print 'Reading H-Bond Cut...' # I think it is not being used nowadays
-        self.HBCUT = []
-        for i in range(self.NPHB):
-            self.HBCUT.append(eval(Pop(Item_list,0)))
-
-	print 'Reading Amber Atom Types for each atom...'
-        self.ISYMBL = []
-        for i in range(self.NATOM):
-            self.ISYMBL.append(Pop(Item_list,0))
-
-	print 'Reading Tree Chain Classification...'
-        self.ITREE = []
-        for i in range(self.NATOM):
-            self.ITREE.append(Pop(Item_list,0))
-
-	print 'Reading Join Array: Tree joining information' # Currently unused in Sander, an AMBER module
-        self.JOIN = []
-        for i in range(self.NATOM):
-            self.JOIN.append(eval(Pop(Item_list,0)))
-
-	print 'Reading IRotate...' # Currently unused in Sander and Gibbs
-        self.IROTAT = []
-        for i in range(self.NATOM):
-            self.IROTAT.append(eval(Pop(Item_list,0)))
-
-        #....................................................
-
-        if self.IFBOX > 0:
-            if len(Item_list) < 3:
-                print '(error: File too short!)'
-                return -1
-
-            print 'Reading final residue which is part of solute...'
-	    self.IPTRES = eval(Pop(Item_list,0))
-	    print 'Reading total number of molecules...'
-            self.NSPM = eval(Pop(Item_list,0))
-	    print 'Reading first solvent moleule index...'
-            self.NSPSOL = eval(Pop(Item_list,0))
-
-            if len(Item_list) < self.NSPM + 4:
-                print '(error: File too short!)'
-                return -1
-
-	    print 'Reading atom per molecule...' 
-            self.NSP = []
-            for i in range(self.NSPM):
-                self.NSP.append(eval(Pop(Item_list,0)))
-
-            self.BETA = eval(Pop(Item_list,0))
-
-	    print 'Reading Box Dimensions...' 
-            if self.__dict__.has_key('BOX'):
-                BOX = []
-                for i in range(3):
-                    BOX.append(eval(Pop(Item_list,0)))
-                for i in range(3):
-                    if BOX[i] != self.BOX[i]:
-                        print '(warning: BOX differs!)',
-                        break
-                del BOX
-            else:
-                self.BOX = []
-                for i in range(3):
-                    self.BOX.append(eval(Pop(Item_list,0)))
-
-        #....................................................
-
-        if self.IFCAP > 0:
-            if len(Item_list) < 5:
-                print '(error: File too short!)'
-                return -1
-	    print 'Reading ICAP variables::: For details, refer to online AMBER format manual'
-            self.NATCAP = eval(Pop(Item_list,0))
-            self.CUTCAP = eval(Pop(Item_list,0))
-            self.XCAP = eval(Pop(Item_list,0))
-            self.YCAP = eval(Pop(Item_list,0))
-            self.ZCAP = eval(Pop(Item_list,0))
-
-        #....................................................
-
-        if self.IFPERT > 0:
-            if len(Item_list) < 4 * self.NBPER + 5 * self.NGPER + \
-               6 * self.NDPER + self.NRES + 6 * self.NATOM:
-                print '(error: File too short!)'
-                return -1
-
-	    print 'Reading perturb variables, 1. Bond, 2. Angles, 3. Dihedrals, etc etc.::: For details, refer to online AMBER format manual' 
-            self.IBPER = []
-            self.JBPER = []
-            for i in range(self.NBPER):
-                self.IBPER.append(eval(Pop(Item_list,0)))
-                self.JBPER.append(eval(Pop(Item_list,0)))
-
-            self.ICBPER = []
-            for i in range(2 * self.NBPER):
-                self.ICBPER.append(eval(Pop(Item_list,0)))
-
-            self.ITPER = []
-            self.JTPER = []
-            self.KTPER = []
-            for i in range(self.NGPER):
-                self.ITPER.append(eval(Pop(Item_list,0)))
-                self.JTPER.append(eval(Pop(Item_list,0)))
-                self.KTPER.append(eval(Pop(Item_list,0)))
-
-            self.ICTPER = []
-            for i in range(2 * self.NGPER):
-                self.ICTPER.append(eval(Pop(Item_list,0)))
-
-            self.IPPER = []
-            self.JPPER = []
-            self.KPPER = []
-            self.LPPER = []
-            for i in range(self.NDPER):
-                self.IPPER.append(eval(Pop(Item_list,0)))
-                self.JPPER.append(eval(Pop(Item_list,0)))
-                self.KPPER.append(eval(Pop(Item_list,0)))
-                self.LPPER.append(eval(Pop(Item_list,0)))
-
-            self.ICPPER = []
-            for i in range(2 * self.NDPER):
-                self.ICPPER.append(eval(Pop(Item_list,0)))
-
-            LABRES = []
-            for i in range(self.NRES):
-                LABRES.append(Pop(Item_list,0))
-            for i in range(self.NRES):
-                if LABRES[i] != self.LABRES[i]:
-                    print '(warning: BOX differs!)',
-                    break
-
-            self.IGRPER = []
-            for i in range(self.NATOM):
-                self.IGRPER.append(eval(Pop(Item_list,0)))
-
-            self.ISMPER = []
-            for i in range(self.NATOM):
-                self.ISMPER.append(eval(Pop(Item_list,0)))
-
-            self.ALMPER = []
-            for i in range(self.NATOM):
-                self.ALMPER.append(eval(Pop(Item_list,0)))
-
-            self.IAPER = []
-            for i in range(self.NATOM):
-                self.IAPER.append(eval(Pop(Item_list,0)))
-
-            self.IACPER = []
-            for i in range(self.NATOM):
-                self.IACPER.append(eval(Pop(Item_list,0)))
-
-            self.CGPER = []
-            for i in range(self.NATOM):
-                self.CGPER.append(eval(Pop(Item_list,0)))
-
-        #....................................................
-
-        self.IPOL = 0
-        if self.IPOL == 1:
-            if len(Item_list) < self.NATOM:
-                print '(error: File too short!)'
-                return -1
-	    print 'Reading Polarizability Data. For details, refer to online AMBER format manual'
-            self.ATPOL = []
-            for i in range(self.NATOM):
-                self.ATPOL.append(eval(Pop(Item_list,0)))
-
-            if self.IFPERT == 1:
-                if len(Item_list) < self.NATOM:
-                    print '(error: File too short!)'
-                    return -1
-                self.ATPOL1 = []
-                for i in range(self.NATOM):
-                    self.ATPOL1.append(eval(Pop(Item_list,0)))
-
-        #....................................................
-
-        if len(Item_list):
-            print '(warning: File too large!)',
-
-        print 'done.'
-        self.TOP_is_read = 1
-
-
-def Convert_Amber_files(crd_filepath, top_filepath, data_filepath):
-    'Handle the whole conversion process'
-    print
-    print 'Welcome to amber2lammps, a program to convert Amber files to Lammps format!'
-    print
-
-    a = Amber()
-    a.Read_CRD(crd_filepath)
-    if a.CRD_is_read:
-        a.Read_TOP(top_filepath)
-        if a.TOP_is_read:
-            l = a.Coerce_to_Lammps()
-            l.Write_Lammps(data_filepath)
-            del l
-    del a
-    print
-
diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 3afaac6..8c3341a 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -37,7 +37,6 @@
 import tempfile
 import os
 import sys
-from .amber2lammps import *
 
 def exports(o):
     __all__.append(o.__name__)
@@ -67,18 +66,21 @@ def __init__(self, **kwargs):
         self.lammps_system = None # Basic LAMMPS system for this molecule
         self.unit_system = None
 
-    def __exit__(self, exc_type, exc_value, traceback):
-        # Unlink all files
-        for f in self.files:
-            os.unlink(f)
-            os.remove(f)
+    # TODO:
+    # def __del__(self, exc_type, exc_value, traceback):
+    #     print "Deleting LAMMPSPotential"
 
-        # securely remove temporary file system
-        os.umask(self.saved_umask)
-        os.rmdir(self.tmpdir)
+    #     # Unlink all files
+    #     for f in self.files:
+    #         os.unlink(f)
+    #         os.remove(f)
 
-        # Delete lammps object
-        del self.lammps_system
+    #     # securely remove temporary file system
+    #     os.umask(self.saved_umask)
+    #     os.rmdir(self.tmpdir)
+
+    #     # Delete lammps object
+    #     del self.lammps_system
 
     def prep(self):
         """
@@ -97,7 +99,7 @@ def prep(self):
         self._prepped = True
 
     # calculate potential energy and force
-    def calculate(self, requests):
+    def calculate(self, requests=None):
         
         # Recreate system if molecule changed
         results = self._evaluate_molecule()
@@ -136,23 +138,11 @@ def _create_lammps(self):
         Create a LAMMPS system. Use MDT molecule object to construct a LAMMPS system
 
         """
-        crd_filepath = '/tmp/tmp.crd'
-        top_filepath = '/tmp/tmp.top'
-
-        # Put amber parameters
-        self.mol.ff.amber_params.prmtop.put(top_filepath)
-        self.mol.ff.amber_params.inpcrd.put(crd_filepath)
-
-        # Add file paths to list of files
-        self.files.append(crd_filepath)
-        self.files.append(top_filepath)
-
+    
         # Ensure force fields are assigned 
         if 'amber_params' not in self.mol.ff:
             raise NotImplementedError('Assign forcefield parameters to the system')
 
-        # Store the PRMTOP file if ff are assigned and use it to create lammps molecule data
-
         # initialize lammps object
         lmp = lammps()
         pylmp = PyLammps(ptr=lmp)
@@ -165,24 +155,212 @@ def _create_lammps(self):
         self.files.append(data_path)
         self._lammps_data_path = data_path
 
-        # Convert amber params files to lammps data
-        Convert_Amber_files(crd_filepath, top_filepath, data_path)
+        with open(data_path, "w") as lammps_data:
+            formatted_data = self._get_lammps_data()
+            lammps_data.write(formatted_data)
 
-        # Set basic parameters. Convert_Amber_files uses harmonic style
+        # Set basic parameters.
         pylmp.command("units real")
         pylmp.command("dimension 3")
         pylmp.command("atom_style full")
-        pylmp.command("pair_style lj/charmm/coul/long 8.0 10.0 10.0")
+        pylmp.command("pair_style lj/charmm/coul/charmm/implicit 8.0 10.0")
+
         pylmp.command("bond_style harmonic")
         pylmp.command("angle_style harmonic")
         pylmp.command("dihedral_style harmonic")
         pylmp.command("improper_style harmonic")
-        pylmp.command("kspace_style pppm 0.0001")
+        
+        pylmp.command("dielectric 4.0")
         pylmp.command("read_data " + data_path)
 
         # Assign lammps system
         self.lammps_system = pylmp
 
+    def _get_lammps_data(self):
+        """
+        Parse molecule and force fields info to generate a formatted data
+
+        """    
+        # Create parmed object
+        self.mol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')
+        parmedmol = med.load_file('/tmp/tmp.prmtop')
+
+         # Get non-bond atom types
+        parmedmol.fill_LJ()
+        max_idx = 0
+        for nonbond_idx in parmedmol.LJ_types.itervalues():
+            if nonbond_idx > max_idx:
+                max_idx = nonbond_idx
+
+        datalines =  ""
+        
+        datalines += "LAMMPS Description\r\n\r\n"
+        datalines += "{0} atoms\r\n".format(len(parmedmol.atoms))
+        datalines += "{0} bonds\r\n".format(len(parmedmol.bonds))
+        datalines += "{0} angles\r\n".format(len(parmedmol.angles))
+        datalines += "{0} dihedrals\r\n".format(len(parmedmol.dihedrals))
+        datalines += "{0} impropers\r\n".format(len(parmedmol.impropers))
+        datalines += "\r\n"
+                         
+        datalines += "{0} atom types\r\n".format(max_idx)
+        if len(parmedmol.bond_types) > 0:
+            datalines += "{0} bond types\r\n".format(len(parmedmol.bond_types))
+        if len(parmedmol.angle_types) > 0:
+            datalines += "{0} angle types\r\n".format(len(parmedmol.angle_types))
+        if len(parmedmol.dihedral_types) > 0:
+            datalines += "{0} dihedral types\r\n".format(len(parmedmol.dihedral_types))
+        if len(parmedmol.improper_types) > 0:
+            datalines += "{0} improper types\r\n".format(len(parmedmol.improper_types))
+    
+        datalines += "\r\n"
+
+        # TODO: calculate lo and hi coordinates for Box size
+        xlo = xhi = ylo = yhi = zlo = zhi = None
+        for atom in self.mol.atoms:
+            if xlo == None:
+                xlo = atom.x.value_in(u.angstrom)
+                xhi = atom.x.value_in(u.angstrom)
+                ylo = atom.y.value_in(u.angstrom)
+                yhi = atom.y.value_in(u.angstrom)
+                zlo = atom.z.value_in(u.angstrom)
+                zhi = atom.z.value_in(u.angstrom)
+            else:
+                xlo = min(xlo, atom.x.value_in(u.angstrom))
+                xhi = max(xhi, atom.x.value_in(u.angstrom))
+                ylo = min(ylo, atom.y.value_in(u.angstrom))
+                yhi = max(yhi, atom.y.value_in(u.angstrom))
+                zlo = min(zlo, atom.z.value_in(u.angstrom))
+                zhi = max(zhi, atom.z.value_in(u.angstrom))
+
+        datalines += "{0} {1} xlo xhi\r\n".format(xlo-50, xhi+50)
+        datalines += "{0} {1} ylo yhi\r\n".format(ylo-50, yhi+50)
+        datalines += "{0} {1} zlo zhi\r\n".format(zlo-50, zhi+50)
+
+        datalines += "\r\n"
+
+        # Masses - atom types
+        datalines += "Masses\r\n\r\n"
+        for i in range(1, max_idx+1):
+            for atom in parmedmol.atoms:
+                if atom.nb_idx == i:
+                    datalines += "{0} {1}\r\n".format(i, atom.mass)
+                    break
+        datalines += "\r\n"
+        
+        # Pair coefficients                   
+        datalines += "Pair Coeffs\r\n\r\n"
+        for i in range(1, max_idx+1):
+            for atom in parmedmol.atoms:
+                if atom.nb_idx == i:
+                    datalines += "{0} {1} {2} {3} {4}\r\n".format(i, atom.epsilon, atom.sigma, atom.epsilon_14, atom.sigma_14)
+                    break
+        datalines += "\r\n"
+                    
+        # Bond Coeffs - Harmonic
+
+        if parmedmol.bond_types:
+            datalines += "Bond Coeffs\r\n\r\n"
+            for bt in parmedmol.bond_types:
+                datalines += "{0} {1} {2}\r\n".format(bt.idx+1, bt.k, bt.req)
+            
+            datalines += "\r\n"
+
+        # Angle Coeffs - Harmonic
+        if parmedmol.angle_types:
+            datalines += "Angle Coeffs\r\n\r\n"
+            for at in parmedmol.angle_types:
+                datalines +="{0} {1} {2}\r\n".format(at.idx+1, at.k, at.theteq)
+           
+            datalines +="\r\n"
+
+
+        # Dihedral Coeffs - Charmm
+        if parmedmol.dihedral_types:
+            datalines += "Dihedral Coeffs\r\n\r\n"
+            for dt in parmedmol.dihedral_types:
+                datalines += "{0} {1} {2} {3}\r\n".format(dt.idx+1, dt.phi_k, (-1 if dt.phase >= 180 else 1), dt.per)
+            
+            datalines += "\r\n" 
+
+
+        # Improper Coeffs - Harmonic
+        if parmedmol.improper_types:
+            datalines += "Improper Coeffs\r\n\r\n"
+            for it in parmedmol.improper_types:
+                datalines += "{0} {1} {2}\r\n".format(it.idx+1, it.psi_k, it.psi_eq)
+            
+            datalines += "\r\n"
+
+
+        # print atoms
+        datalines += "Atoms\r\n\r\n"
+        for atom in parmedmol.atoms:
+            datalines += "{0} {1} {2} {3} ".format(atom.idx+1, atom.residue.idx+1, atom.nb_idx, atom.charge)
+            if not self.mol.positions.any():        
+                datalines += "{0} {1} {2} ".format(0.00, 0.00, 0.00)    
+            else:
+                pos = self.mol.positions[atom.idx]
+                datalines += "{0} {1} {2} ".format(pos[0].value_in(u.angstrom), pos[1].value_in(u.angstrom), 
+                    pos[2].value_in(u.angstrom))
+            datalines += "{0} {1} {2}\r\n".format(0, 0, 0) # nx, ny, nz not defined    
+
+        datalines += "\r\n"
+
+
+        # print velocities
+        datalines += "Velocities\r\n\r\n"
+        for atom in self.mol.atoms:
+            xvel = atom.vx.value_in(u.angstrom/u.fs)
+            yvel = atom.vy.value_in(u.angstrom/u.fs)
+            zvel = atom.vz.value_in(u.angstrom/u.fs)
+            datalines += "{0} {1} {2} {3}\r\n".format(atom.index+1, xvel, yvel, zvel)
+            
+        datalines += "\r\n"
+
+
+        # print bonds
+        datalines += "Bonds\r\n\r\n"
+        for idx, bond in enumerate(parmedmol.bonds):
+            datalines += "{0} {1} {2} {3}\r\n".format(idx+1, bond.type.idx+1, 
+              bond.atom1.idx+1, bond.atom2.idx+1)
+            
+        datalines += "\r\n"
+
+
+        # print angles
+        datalines += "Angles\r\n\r\n"
+        for idx, angle in enumerate(parmedmol.angles):
+            datalines += "{0} {1} {2} {3} {4}\r\n".format(idx+1, angle.type.idx+1,
+              angle.atom1.idx+1, 
+              angle.atom2.idx+1, angle.atom3.idx+1)
+            
+        datalines += "\r\n"
+
+
+        # print dihedrals
+        if parmedmol.dihedrals:
+            datalines += "Dihedrals\r\n\r\n"
+            for idx, di in enumerate(parmedmol.dihedrals):
+                datalines += "{0} {1} {2} {3} {4} {5}\r\n".format(idx+1, di.type.idx+1, 
+                  di.atom1.idx+1, di.atom2.idx+1, 
+                  di.atom3.idx+1, di.atom4.idx+1)
+                
+            datalines += "\r\n"
+
+
+        # print impropers
+        if parmedmol.impropers:
+            datalines += "Impropers\r\n\r\n"
+            for im in parmedmol.impropers:
+                datalines += "{0} {1} {2} {3} {4} {5}\r\n".format(im.idx+1, im.type.idx+1, 
+                  im.atom1.idx+1, im.atom2.idx+1, 
+                  im.atom3.idx+1, im.atom4.idx+1)
+            
+            datalines += "\r\n"
+
+        # Need both atom types and LAMMPS formatted data for web
+        return datalines
+
 @exports
 class LAMMPSInteractive(EnergyModelBase):
 
@@ -202,9 +380,12 @@ def __init__(self, **kwargs):
         self.affected_atoms = None  # atom that the user is directly interacting with
         self.force_vector = None   # force that acts on the molecule
 
-    def __exit__(self, exc_type, exc_value, traceback):
-        # Delete LAMMPS potential model
-        del self._potential_model
+    # TODO:
+    # def __del__(self, exc_type, exc_value, traceback):
+    #     print "Deleting LAMMPSInteractive"
+
+    #     # Delete LAMMPS potential model
+    #     del self._potential_model
 
     def prep(self):
         """
@@ -235,7 +416,9 @@ def calculate(self, requests):
             After assigning this energy model to the molecule, call this function as soon as possible, so
             the molecule is ready for the interactive simulation
         '''
-        
+
+        self.prep()
+
         # Recreate system if molecule changed
         if self._calculated_properties is None:
             self._calculated_properties = self._potential_model.calculate()

From 418f02287f23b678fc37264abaa6908958bbfb6c Mon Sep 17 00:00:00 2001
From: Dayeong Lee 
Date: Mon, 10 Apr 2017 17:50:24 -0700
Subject: [PATCH 42/45] Fixed bug: can still run dynamics with potential model

---
 moldesign/integrators/lammps_integrator.py | 33 ++++++++++++----------
 1 file changed, 18 insertions(+), 15 deletions(-)

diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
index bee58eb..c8384a8 100644
--- a/moldesign/integrators/lammps_integrator.py
+++ b/moldesign/integrators/lammps_integrator.py
@@ -48,7 +48,7 @@ class LAMMPSLangevin(ConstantTemperatureBase):
     NAME_AFFECTED_ATOMS = "affected_atoms"  # Name used for grouped atoms
     NAME_LANGEVIN = "langevin_sim"    # Name used for Langevin
     NAME_ADDFORCE = "add_user_force"    # Name used for addforce
-    
+
     # TODO: raise exception if any constraints are requested ...
     def __init__(self, *args, **kwargs):
         super(LAMMPSLangevin, self).__init__(*args, **kwargs)
@@ -158,20 +158,23 @@ def _configure_system(self):
                                                                 self.params.temperature.value_in(u.kelvin), 100.0)
         lmps.command(langevin_command)
 
-        # Group affected atom
-        if self._model.affected_atoms is not None:
-            group_atom_cmd = "group {0} id ".format(self.NAME_AFFECTED_ATOMS)
-            atoms = self._model.affected_atoms
-            for atom in atoms:
-                group_atom_cmd += "{0} ".format(atom.index+1)
-            print group_atom_cmd
-            lmps.command(group_atom_cmd.rstrip())
-
-        # Apply user force fix
-        if self._model.force_vector is not None:
-            force_vector = self._model.force_vector
-            lmps.command("fix {0} all addforce {1} {2} {3}".format(self.NAME_ADDFORCE, force_vector[0],
-                                                                           force_vector[1], force_vector[2]))
+        # Apply force to group of atoms
+        if hasattr(self._model, 'affected_atoms') and hasattr(self._model, 'force_vector'):
+            if self._model.affected_atoms is not None and self._model.force_vector is not None:
+                # Group selected atoms
+                atoms = self._model.affected_atoms
+
+                group_atom_cmd = "group {0} id ".format(self.NAME_AFFECTED_ATOMS)
+                for atom in atoms:
+                    group_atom_cmd += "{0} ".format(atom.index+1)
+                lmps.command(group_atom_cmd.rstrip())
+
+                # Apply force to selected atoms
+                force_in_real_units = self._model.force_vector
+                lmps.command("fix {0} all addforce {1} {2} {3}".format(self.NAME_ADDFORCE, force_in_real_units[0],
+                                                                       force_in_real_units[1], force_in_real_units[2]))
+
+        # Set thermo style
         lmps.command("thermo_style custom step")
         self.lammps_system = lmps  # Save lammps configuration
 

From 674d66f3b2af36a91499bb8fe3a99bcaeb3d9346 Mon Sep 17 00:00:00 2001
From: Dayeong Lee 
Date: Tue, 11 Apr 2017 09:39:13 -0700
Subject: [PATCH 43/45] Removed moldesign-examples directory since examples
 should be in moldesign/_notebooks directory

---
 .../.building/Dexter_alkane.ipynb             |  1130 --
 .../.building/Guided tour.ipynb               |   378 -
 moldesign-examples/.building/Header.ipynb     |    68 -
 moldesign-examples/.building/Parallel.ipynb   |   117 -
 .../.building/The harmonic oscillator.ipynb   |   303 -
 .../.building/Units and gravity.ipynb         |   250 -
 moldesign-examples/.building/buckyball.ipynb  |    95 -
 moldesign-examples/                   | 10669 ----------------
 moldesign-examples/Untitled.ipynb             |  7374 -----------
 moldesign-examples/Untitled1.ipynb            |  1490 ---
 moldesign-examples/Untitled2.ipynb            |   118 -
 moldesign-examples/Untitled3.ipynb            |   225 -
 moldesign-examples/Untitled4.ipynb            |   105 -
 moldesign-examples/Untitled5.ipynb            |   175 -
 moldesign-examples/Untitled6.ipynb            |   148 -
 moldesign-examples/data/1bna.pdb              |   961 --
 moldesign-examples/data/3AID.pdb              |  2354 ----
 moldesign-examples/data/bipyridine.sdf        |    47 -
 moldesign-examples/data/buckyball.pdb         |    63 -
 moldesign-examples/data/butane.xyz            |    16 -
 moldesign-examples/data/nuc.inpcrd            |   769 --
 moldesign-examples/data/nuc.pdb               |  3073 -----
 moldesign-examples/data/nuc.prmtop            |  7904 ------------
 moldesign-examples/data/octane.xyz            |    28 -
 moldesign-examples/data/solar.csv             |    15 -
 moldesign-examples/img/Header.png             |   Bin 1158211 -> 0 bytes
 moldesign-examples/img/Molecules.png          |   Bin 123499 -> 0 bytes
 moldesign-examples/img/Top.png                |   Bin 28470 -> 0 bytes
 moldesign-examples/img/butadiene_orbs.png     |   Bin 285827 -> 0 bytes
 moldesign-examples/img/dna.png                |   Bin 399567 -> 0 bytes
 moldesign-examples/img/holliday.png           |   Bin 341414 -> 0 bytes
 moldesign-examples/img/protease.png           |   Bin 582496 -> 0 bytes
 moldesign-examples/log.cite                   |    16 -
 moldesign-examples/log.lammps                 |  8359 ------------
 .../nbscripts/gen_example_md.py               |    11 -
 moldesign-examples/nbscripts/gen_toc.py       |    40 -
 .../nbscripts/strip_nb_output.py              |    40 -
 37 files changed, 46341 deletions(-)
 delete mode 100644 moldesign-examples/.building/Dexter_alkane.ipynb
 delete mode 100644 moldesign-examples/.building/Guided tour.ipynb
 delete mode 100644 moldesign-examples/.building/Header.ipynb
 delete mode 100644 moldesign-examples/.building/Parallel.ipynb
 delete mode 100644 moldesign-examples/.building/The harmonic oscillator.ipynb
 delete mode 100644 moldesign-examples/.building/Units and gravity.ipynb
 delete mode 100644 moldesign-examples/.building/buckyball.ipynb
 delete mode 100644 moldesign-examples/
 delete mode 100644 moldesign-examples/Untitled.ipynb
 delete mode 100644 moldesign-examples/Untitled1.ipynb
 delete mode 100644 moldesign-examples/Untitled2.ipynb
 delete mode 100644 moldesign-examples/Untitled3.ipynb
 delete mode 100644 moldesign-examples/Untitled4.ipynb
 delete mode 100644 moldesign-examples/Untitled5.ipynb
 delete mode 100644 moldesign-examples/Untitled6.ipynb
 delete mode 100644 moldesign-examples/data/1bna.pdb
 delete mode 100644 moldesign-examples/data/3AID.pdb
 delete mode 100644 moldesign-examples/data/bipyridine.sdf
 delete mode 100644 moldesign-examples/data/buckyball.pdb
 delete mode 100644 moldesign-examples/data/butane.xyz
 delete mode 100644 moldesign-examples/data/nuc.inpcrd
 delete mode 100644 moldesign-examples/data/nuc.pdb
 delete mode 100644 moldesign-examples/data/nuc.prmtop
 delete mode 100644 moldesign-examples/data/octane.xyz
 delete mode 100755 moldesign-examples/data/solar.csv
 delete mode 100644 moldesign-examples/img/Header.png
 delete mode 100644 moldesign-examples/img/Molecules.png
 delete mode 100644 moldesign-examples/img/Top.png
 delete mode 100644 moldesign-examples/img/butadiene_orbs.png
 delete mode 100644 moldesign-examples/img/dna.png
 delete mode 100644 moldesign-examples/img/holliday.png
 delete mode 100644 moldesign-examples/img/protease.png
 delete mode 100644 moldesign-examples/log.cite
 delete mode 100644 moldesign-examples/log.lammps
 delete mode 100755 moldesign-examples/nbscripts/gen_example_md.py
 delete mode 100755 moldesign-examples/nbscripts/gen_toc.py
 delete mode 100755 moldesign-examples/nbscripts/strip_nb_output.py

diff --git a/moldesign-examples/.building/Dexter_alkane.ipynb b/moldesign-examples/.building/Dexter_alkane.ipynb
deleted file mode 100644
index e4b11ba..0000000
--- a/moldesign-examples/.building/Dexter_alkane.ipynb
+++ /dev/null
@@ -1,1130 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": false,
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "%pylab inline\n",
-    "import sys\n",
-    "from scipy.linalg import eigh\n",
-    "import moldesign as mdt\n",
-    "from moldesign import units as u\n",
-    "from moldesign.interfaces import nbo_interface\n",
-    "from itertools import product"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "MOLNAME = 'conjugated_5'\n",
-    "QMMODEL = mdt.models.RHF(basis='6-31g')"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "urth": {
-     "dashboard": {
-      "layout": {
-       "col": 0,
-       "height": 4,
-       "row": 0,
-       "width": 12
-      }
-     }
-    }
-   },
-   "source": [
-    "# Pathway analysis for triplet exciton transfer\n",
-    " 1. [Build the molecule](#Build)\n",
-    " 1. [Optimize the structure](#Minimize)\n",
-    " 1. [Set up analysis](#Setting-up-the-data-analysis)\n",
-    " 1. [Calculate the coupling](#Running-the-analysis)\n",
-    " 1. [Analyze the coupling pathways](#Coupling-pathway-analysis)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "urth": {
-     "dashboard": {
-      "layout": {
-       "col": 0,
-       "height": 3,
-       "row": 4,
-       "width": 12
-      }
-     }
-    }
-   },
-   "source": [
-    "# Build\n",
-    "First, we build a symmetric molecule."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {
-      "layout": {
-       "col": 0,
-       "height": 4,
-       "row": 7,
-       "width": 12
-      }
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.from_smiles('C=CC#CC#CC#CC#CC=C')\n",
-    "mdt.ui.GeometryBuilder(mol)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "bb.symmetry.Symmetrizer(mol)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "mol.write(filename='dexterMols/%s.sdf' % MOLNAME) # TODO: shouldn't need keyword name\n",
-    "print 'wrote to ','dexterMols/%s.sdf'%MOLNAME"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "source": [
-    "# Minimize\n",
-    "Next, we do a small - not necessarily converged - minimization to remove any energetic impossibilities.\n",
-    "\n",
-    "TODO: use steepest descent for forces > 1 eV/Å; bfgs otherwise\n",
-    "TODO: output tables not text\n",
-    "TODO: visualize while running"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {}
-    }
-   },
-   "outputs": [],
-   "source": [
-    "mol = bb.read('dexterMols/%s.sdf' % MOLNAME, format='sdf')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {}
-    }
-   },
-   "outputs": [],
-   "source": [
-    "mol.set_energy_model(QMMODEL)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": true,
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "traj = mol.minimize(method='gradient descent', nsteps=40, frame_interval=1)\n",
-    "t2 = mol.minimize(method='bfgs', nsteps=60, frame_interval=2)  # TODO: monospace log fonts"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "t2.draw_orbitals()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "bb.symmetry.Symmetrizer(mol)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {}
-    }
-   },
-   "outputs": [],
-   "source": [
-    "print 'Wrote dexterMols/%s_minimized.sdf' % MOLNAME\n",
-    "mol.write(filename='dexterMols/%s_minimized.sdf' % MOLNAME) # TODO: shouldn't need keyword \"filename\""
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "source": [
-    "# Setting up the data analysis\n",
-    "Next, we set up some involved analysis functions for the orbitals. This requires diving deeply into the results of the electronic structure."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {}
-    }
-   },
-   "outputs": [],
-   "source": [
-    "def get_valence_orbs(nboset):\n",
-    "    \"\"\"Gives a truncated set of NBO orbitals with only bonding\n",
-    "    and anti-bonding orbitals on heavy atoms\n",
-    "    \"\"\"\n",
-    "    val_orbs = []\n",
-    "    for orb in nboset:\n",
-    "        if orb.nbotype in ('core','rydberg'): continue            \n",
-    "        isH = False\n",
-    "        for atom in orb.atoms:\n",
-    "            if atom.elem == 'H':\n",
-    "                isH = True\n",
-    "                break\n",
-    "        if isH: continue\n",
-    "            \n",
-    "        val_orbs.append(orb)\n",
-    "        \n",
-    "    valence = bb.orbitals.MolecularOrbitals(val_orbs,wfn=nboset.wfn,\n",
-    "                                                orbtype=nboset.orbtype+'_valence')\n",
-    "    return valence"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "source": [
-    "
Triplet CIS (Configuration Interaction with Single excitations)
\n",
-    "Now, we'll set up a hamiltonian in a basis of triplet-spin, singly-excited excitons. Each exciton is described in terms of the NLMO basis. Specifically, the basis function $|i,a>$ describes an electronic configuration in which spin-up electron was removed from excited NLMO orbital $i$, and a spin-down electron was created in NLMO anti-bonding orbital $a$.\n",
-    "\n",
-    "The Hamiltonian in this basis is given by $$ = \\delta_{ij} F_{ba} - \\delta_{ab} F_{ij} - (ij|ab),$$\n",
-    "where $F_{xy}$ is the Fock matrix element between orbitals $x$ and $y$ and $(ij|ab)$ is the electron repulsion integral (ERI) between the four NLMO orbitals. We'll assemble an object to calculate these elements on the fly (since the matrix is really big and sparse, even for our limited set of orbitals)."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {}
-    }
-   },
-   "outputs": [],
-   "source": [
-    "class TripletHamiltonian(object):\n",
-    "    def __init__(self, orbitals, eris=None, fock=None):\n",
-    "        self.orbs = orbitals\n",
-    "        if eris is None:\n",
-    "            print 'Computing 2e integrals ...',\n",
-    "            sys.stdout.flush()\n",
-    "            self.eri = orbitals.wfn.aobasis.get_eris_in_basis(self.orbs)\n",
-    "            print 'done.'\n",
-    "            sys.stdout.flush()\n",
-    "        else:\n",
-    "            self.eri = eris\n",
-    "            \n",
-    "        if fock is None:\n",
-    "            self.fock = orbitals.fock.defunits()\n",
-    "        else:\n",
-    "            self.fock = fock.defunits()\n",
-    "        \n",
-    "        self.delta = np.identity( len(orbitals) )\n",
-    "        \n",
-    "    def __getitem__(self,item):\n",
-    "        i,a,j,b = item\n",
-    "        return (self.delta[i,j]*self.fock[b,a] - self.delta[b,a]*self.fock[i,j]\n",
-    "                - self.eri[i,j,a,b])\n",
-    "    \n",
-    "    def fock_elem(self,i,a,j,b):\n",
-    "        return self.delta[i,j]*self.fock[b,a] - self.delta[b,a]*self.fock[i,j]\n",
-    "    \n",
-    "    def fock_exch_mod(self,i,a,j,b):\n",
-    "        # exch_delta is 1 if i==j AND/OR a==b\n",
-    "        exch_delta = self.delta[i,j] + self.delta[a,b] - self.delta[i,j]*self.delta[a,b]\n",
-    "        return (self.delta[i,j]*self.fock[b,a] \n",
-    "                - self.delta[b,a]*self.fock[i,j]\n",
-    "                - exch_delta *self.eri[i,j,a,b])\n",
-    "        \n",
-    "    \n",
-    "class TripletCISWfn(object):\n",
-    "    def __init__(self, orbitals, nstates=10, _build=True, donor=None, acceptor=None):\n",
-    "        self.orbs = orbitals\n",
-    "        self.nstates = nstates\n",
-    "\n",
-    "        self.occ = []\n",
-    "        self.virt = []\n",
-    "\n",
-    "        for iorb,orb in enumerate(self.orbs):\n",
-    "            if orb.occupation == 2.0:\n",
-    "                self.occ.append(iorb)\n",
-    "            elif orb.occupation == 0.0:\n",
-    "                self.virt.append(iorb)\n",
-    "            else: raise ValueError('Orbital must have exactly 2 or 0 occupation')\n",
-    "                \n",
-    "        self.num_occ = len(self.occ)\n",
-    "                \n",
-    "        self.configs = [(i,j) for i,j in product(self.occ,self.virt)]\n",
-    "        self.config_index = {cfg:i for i,cfg in enumerate(self.configs)}\n",
-    "        self.nconfig = len(self.configs)\n",
-    "        self.config_orbs = [(self.orbs[i], self.orbs[j]) for i,j in self.configs]\n",
-    "        self.hamil = None\n",
-    "        if _build: self.build()\n",
-    "        if donor is not None and acceptor is not None:\n",
-    "            self.set_donor_acceptor(donor, acceptor)\n",
-    "            \n",
-    "        self.bonds, self.bond_dists = self.calc_bond_distances()\n",
-    "        self.bond_idxs = {b:i for i,b in enumerate(self.bonds)}\n",
-    "        self.bond_orbs = {}\n",
-    "        for iorb, orb in enumerate(self.orbs):\n",
-    "            if orb.bond is not None:\n",
-    "                self.bond_orbs.setdefault(orb.bond,[]).append(iorb)\n",
-    "            \n",
-    "    def build(self):\n",
-    "        if self.hamil is None: self.hamil = TripletHamiltonian(self.orbs)\n",
-    "        self.H, self.exch = self.buildh()\n",
-    "        self.evals = self.evecs = None\n",
-    "        self.state_coeffs, self.state_energies = self.diagonalize(self.nstates)\n",
-    "        self.dexter_coupling = (self.state_energies[1]-self.state_energies[0])/2.0\n",
-    "    \n",
-    "    def set_donor_acceptor(self, donor_tuple, acceptor_tuple):\n",
-    "        self.donor = tuple(donor_tuple)\n",
-    "        self.acceptor = tuple(acceptor_tuple)\n",
-    "        self.dstate = ciswfn.config_index[self.donor]\n",
-    "        self.astate = ciswfn.config_index[self.acceptor]\n",
-    "        self.etstate = ciswfn.config_index[self.donor[0],self.acceptor[1]]\n",
-    "        self.htstate = ciswfn.config_index[self.acceptor[0],self.donor[1]]\n",
-    "        \n",
-    "    def __getitem__(self, item):\n",
-    "        if len(item) == 2:\n",
-    "            return self.H[item]\n",
-    "        else:\n",
-    "            assert len(item) == 4\n",
-    "            return self.hamil[item]\n",
-    "    \n",
-    "    def buildh(self):\n",
-    "        \"\"\"Use numpy indexing magic to make this super-fast\"\"\"\n",
-    "        i,a = zip(*self.configs)\n",
-    "        j,b = zip(*self.configs)\n",
-    "        ia = np.ix_(i,a)\n",
-    "        jb = np.ix_(j,b)\n",
-    "        H = self.hamil[ia[0],ia[1],jb[0].T,jb[1].T].defunits()\n",
-    "        exch = self.hamil.eri[ia[0],ia[1],jb[0].T,jb[1].T].defunits()\n",
-    "        return H, exch\n",
-    "    \n",
-    "    def shift_da_energies(self,shift):\n",
-    "        \"\"\"\n",
-    "        A positive shift will move the donor and acceptor orbitals away from the fermi level\n",
-    "        (i.e. moves virtual orbitals up by +shift, moves occupied orbitals down by -shift)\n",
-    "        \"\"\"\n",
-    "        newwfn = TripletCISWfn(self.orbs, nstates=self.nstates, _build=False,\n",
-    "                               donor=self.donor, acceptor=self.acceptor)\n",
-    "        newwfn.hamil = TripletHamiltonian(self.orbs,\n",
-    "                                          eris=self.hamil.eri, fock=self.hamil.fock.copy())\n",
-    "        for o in (self.donor, self.acceptor):\n",
-    "            newwfn.hamil.fock[o[0],o[0]] -= shift\n",
-    "            newwfn.hamil.fock[o[1],o[1]] += shift\n",
-    "        newwfn.build()\n",
-    "        return newwfn\n",
-    "    \n",
-    "    def H_no_exchange(self):\n",
-    "        i,a = zip(*self.configs)\n",
-    "        j,b = zip(*self.configs)\n",
-    "        ia = np.ix_(i,a)\n",
-    "        jb = np.ix_(j,b)\n",
-    "        H = self.hamil.fock_elem(ia[0],ia[1],jb[0].T,jb[1].T).defunits()\n",
-    "        for idx in xrange(len(self.configs)): H[idx,idx] = self.H[idx,idx]\n",
-    "        return H\n",
-    "                        \n",
-    "    def diagonalize(self, nstates):\n",
-    "        \"\"\"\n",
-    "        Solve for the lowest nstates states\n",
-    "        \"\"\"\n",
-    "        #print 'diagonalizing ...',;sys.stdout.flush()\n",
-    "        evals, evecs = eigh(self.H, eigvals=(0,nstates-1))\n",
-    "        self.evals = evals * self.H.get_units()\n",
-    "        self.evecs = evecs.T\n",
-    "        #print 'done.'\n",
-    "        return self.evecs, self.evals\n",
-    "\n",
-    "    def kill_bonds(self, bondlist):\n",
-    "        killbonds = set(bondlist)\n",
-    "        mediating_configs = []\n",
-    "        for cfg,(orbh,orbe) in zip(self.configs,self.config_orbs):\n",
-    "            if cfg in (self.donor, self.acceptor): continue\n",
-    "            elif orbh.bond in killbonds: continue\n",
-    "            elif orbe.bond in killbonds: continue\n",
-    "            else: mediating_configs.append(cfg)\n",
-    "        bridge_ids = [self.config_index[x] for x in mediating_configs]\n",
-    "        return self.analyze(bridge=bridge_ids)\n",
-    "    \n",
-    "    def analyze(self, H=None, bridge=None):\n",
-    "        if H is None:\n",
-    "            H = self.H\n",
-    "        if bridge is None: \n",
-    "            bridge = [i for i in xrange(self.nconfig) if i not in (self.dstate, self.astate)]\n",
-    "        newbridge = [b for b in bridge if b not in (self.etstate,self.htstate)]\n",
-    "        result = bb.utils.DotDict()           \n",
-    "        result.TET_G0 = self.lowdin_mediated_coupling(self.dstate, \n",
-    "                                                      self.astate, bridge=bridge, H=H,\n",
-    "                                                      direct=True)\n",
-    "        result.HT_G0 = self.lowdin_mediated_coupling(self.dstate, \n",
-    "                                                     self.htstate, \n",
-    "                                                     bridge=newbridge, H=H,\n",
-    "                                                     direct=True, resonant=False)\n",
-    "        result.ET_G0 = self.lowdin_mediated_coupling(self.dstate, \n",
-    "                                                     self.etstate, bridge=newbridge, H=H,\n",
-    "                                                     direct=True, resonant=False)\n",
-    "        result.direct = H[self.dstate,self.astate].defunits()\n",
-    "        result.CT = 2.0*(result.HT_G0 * result.ET_G0)/(\n",
-    "            H[self.dstate,self.dstate]-H[self.etstate,self.etstate])\n",
-    "        result.scholes = result.CT + result.direct\n",
-    "        \n",
-    "        result.BE = self.lowdin_mediated_coupling(self.dstate, \n",
-    "                                                  self.astate, bridge=newbridge, H=H,\n",
-    "                                                     direct=False, resonant=False)\n",
-    "        result.BE_subt = result.TET_G0 - result.scholes\n",
-    "        return result\n",
-    "    \n",
-    "    def lowdin_mediated_coupling(self, istate,fstate,H=None,\n",
-    "                                 bridge=None,E=None,direct=False, resonant=True):\n",
-    "        \"\"\"\n",
-    "        Calculates first-order superexchange coupling using first order perturbation theory\n",
-    "        :param istate: index of initial state\n",
-    "        :param fstate: index of the final state\n",
-    "        :param E: tunneling energy (default: H[iState,iState])\n",
-    "        :param direct: include the 0th-order contribution H[iState,fState]\n",
-    "        \"\"\"\n",
-    "        #Make sure calculation is reasonable\n",
-    "        if H is None: H = self.H\n",
-    "        if E is None: E=H[istate,istate]\n",
-    "        if resonant: assert np.allclose(H[istate,istate],H[fstate,fstate],rtol=1e-3)\n",
-    "        dimension = H.shape[0]\n",
-    "        assert H.shape[0] == H.shape[1]\n",
-    "        if bridge is None:\n",
-    "            bridge = [i for i in xrange(H.shape[0]) if i not in (istate,fstate)]\n",
-    "        assert istate not in bridge\n",
-    "        assert fstate not in bridge\n",
-    "\n",
-    "        #Diagonalize subspace\n",
-    "        bridge_indices = np.array(bridge)\n",
-    "        bridge_selector = np.ix_(bridge_indices,bridge_indices)\n",
-    "        bridge_H = H[bridge_selector]\n",
-    "        ssevals,ssevecs = eigh(bridge_H)\n",
-    "        ssevals = ssevals * bridge_H.get_units()\n",
-    "\n",
-    "        #Add it up\n",
-    "        lhs = H[istate,bridge_indices].dot(ssevecs)\n",
-    "        rhs = H[fstate,bridge_indices].dot(ssevecs)\n",
-    "        coup = (lhs/(E-ssevals)).dot(rhs)\n",
-    "\n",
-    "        if direct: coup += H[istate,fstate]\n",
-    "        return coup\n",
-    "    \n",
-    "            \n",
-    "    def calc_bond_distances(self):\n",
-    "        bonds = set()\n",
-    "        for orb in self.orbs: bonds.add(orb.bond)\n",
-    "        bonds = list(bonds)\n",
-    "        nbonds = len(bonds)\n",
-    "        dists = np.inf*np.ones((nbonds,nbonds), dtype='int')\n",
-    "        np.fill_diagonal(dists,0)\n",
-    "        for ibond, b in enumerate(bonds):\n",
-    "            for jbond in xrange(ibond+1,nbonds):\n",
-    "                nbr = bonds[jbond]\n",
-    "                if set([b.a1,b.a2]).intersection([nbr.a1,nbr.a2]):\n",
-    "                    dists[ibond, jbond] = dists[jbond, ibond] = 1\n",
-    "                    \n",
-    "        for kbond in xrange(nbonds):\n",
-    "            for ibond in xrange(nbonds):\n",
-    "                for jbond in xrange(nbonds):\n",
-    "                    if dists[ibond,jbond] > dists[ibond, kbond] + dists[kbond, jbond]:\n",
-    "                        dists[ibond, jbond] = dists[jbond, ibond] = \\\n",
-    "                        dists[ibond, kbond] + dists[kbond, jbond]\n",
-    "                        \n",
-    "        return bonds, dists\n",
-    "    \n",
-    "    def only_nn_exchange(self, maxdist=1):\n",
-    "        H = self.H_no_exchange()\n",
-    "        occpairs = []\n",
-    "        virtpairs = []\n",
-    "        for iorb,orb1 in enumerate(self.orbs):\n",
-    "            if orb1.bond is None: continue\n",
-    "            for jorb in xrange(iorb,len(self.orbs)):\n",
-    "                orb2 = self.orbs[jorb]\n",
-    "                if orb2.bond is None: continue\n",
-    "                if orb1.occupation != orb2.occupation: continue\n",
-    "                ib = self.bond_idxs[orb1.bond]\n",
-    "                jb = self.bond_idxs[orb2.bond]\n",
-    "                if self.bond_dists[ib,jb] > maxdist: continue\n",
-    "                if orb1.occupation == 2.0:\n",
-    "                    occpairs.append((iorb,jorb))\n",
-    "                else:\n",
-    "                    assert orb1.occupation == 0.0\n",
-    "                    virtpairs.append((iorb,jorb))\n",
-    "                    \n",
-    "        for i,j in occpairs:\n",
-    "            for a,b in virtpairs:\n",
-    "                if (i==j) and (a==b): continue  # don't modify diagonals\n",
-    "                exch = self.hamil.eri[i,j,a,b]\n",
-    "                \n",
-    "                icfg = self.config_index[i,a]\n",
-    "                jcfg = self.config_index[j,b]\n",
-    "                H[icfg,jcfg] -= exch\n",
-    "                H[jcfg,icfg] -= exch\n",
-    "                \n",
-    "                if (i==j) or (a==b): continue\n",
-    "                icfg = self.config_index[i,b]\n",
-    "                jcfg = self.config_index[j,a]\n",
-    "                H[icfg,jcfg] -= exch\n",
-    "                H[jcfg,icfg] -= exch\n",
-    "        return H"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "source": [
-    "# Running the analysis\n",
-    "### NLMO Orbital rotation\n",
-    "We'll rotate the molecular orbitals into a more useful basis - Natural Localized Molecular Orbitals, which reproduce  Lewis-structure electron bonding."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "#!ls dexterMols/"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "#MOLNAME = "
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {
-      "layout": {
-       "col": 0,
-       "height": 18,
-       "row": 15,
-       "width": 11
-      }
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "mol = bb.read('dexterMols/%s_minimized.sdf' % MOLNAME)\n",
-    "mol.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol.set_energy_model(QMMODEL)\n",
-    "mol.calculate()\n",
-    "mol.electronic_state.run_nbo()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {}
-    }
-   },
-   "outputs": [],
-   "source": [
-    "nlmo_v = get_valence_orbs(mol.electronic_state.orbitals.NLMO)\n",
-    "mol.electronic_state.orbitals.nlmo_valence = nlmo_v"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {
-      "layout": {
-       "col": 0,
-       "height": 15,
-       "row": 37,
-       "width": 11
-      }
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "mol.draw_orbitals()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "source": [
-    "Several sets of molecular orbitals should be available in the dropdown menu. We're interested specifically in the NLMOs, and even more specifically the truncated set that includes only heavy atom bonding/anti-bonding orbitals. It's important to verify that the localized donor and acceptor orbitals (the *π* and *π*\\* orbitals on the ethylenic moieties) are exactly degenerate with one another."
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Angle scan"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "rot_atoms = [mol.atoms[i] for i in (0,1,2,3)]\n",
-    "scan = bb.trajectory.Trajectory(mol)\n",
-    "mol.constrain_dihedral(*[mol.atoms[i] for i in (7,6,5,4)])\n",
-    "mol.constrain_dihedral(*rot_atoms)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol.set_energy_model(bb.models.PySCFPotential(theory='rhf',basis='sto-3g'))\n",
-    "wfns = []\n",
-    "mins = []\n",
-    "for deg in np.arange(-180,1.0,30)*u.degrees:\n",
-    "    print 'Dihedral:', deg\n",
-    "    bb.set_dihedral(*rot_atoms, theta=deg)\n",
-    "    mol.constraints[-1].value = deg\n",
-    "    mins.append(mol.minimize(nsteps=30,frame_interval=1))\n",
-    "    mol.electronic_state.run_nbo()\n",
-    "    scan.new_frame(annotation='dihedral:%s' % deg)\n",
-    "    nlmo_v = get_valence_orbs(mol.electronic_state.orbitals.NLMO)\n",
-    "    wfns.append(TripletCISWfn(nlmo_v))"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mins[0].draw3d()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "source": [
-    "### Calcuating the overall coupling\n",
-    "Now, we build the CIS valence Hamiltonian"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "bb.ui.GeometryBuilder(mol)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "bb.geometry.dihedral_gradient(*rot_atoms)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "ciswfn = TripletCISWfn(nlmo_v)\n",
-    "print ciswfn.dexter_coupling"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "source": [
-    "# Coupling pathway analysis\n",
-    "### Select the donor and acceptor bonds"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {
-      "layout": {
-       "col": 0,
-       "height": 16,
-       "row": 52,
-       "width": 11
-      }
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "da_selector = bb.ui.SelectionBuilder(mol)\n",
-    "da_selector"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "dbond, abond = da_selector.selected_bonds\n",
-    "d_idx = [None,None]\n",
-    "a_idx = [None, None]\n",
-    "for i,orb in enumerate(nlmo_v):\n",
-    "    if orb.nbotype != 'pi': continue\n",
-    "    if orb.bond == dbond: arr = d_idx\n",
-    "    elif orb.bond == abond: arr = a_idx\n",
-    "    else: continue # this isn't the pi-bond we're looking for\n",
-    "    if orb.occupation==2.0: arr[0] = i\n",
-    "    else: arr[1] = i\n",
-    "ciswfn.set_donor_acceptor(d_idx, a_idx)\n",
-    "                               \n",
-    "tunneling_E = (ciswfn.state_energies[1]+ciswfn.state_energies[0])/2.0\n",
-    "TET_GE = ciswfn.lowdin_mediated_coupling(ciswfn.dstate, ciswfn.astate, direct=True, E=tunneling_E).defunits()\n",
-    "print 'Actual coupling', ciswfn.dexter_coupling\n",
-    "print 'Perturbative with full tunneling energy',TET_GE"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "ciswfn.analyze()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {}
-    }
-   },
-   "outputs": [],
-   "source": [
-    "class Slicer(list):\n",
-    "    def __getattr__(self, attr):\n",
-    "        return u.to_units_array([getattr(x,attr) for x in self])"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "### Shift the D/A energies\n",
-    "These plots show how the coupling pathways are affected by the energetics of the donor and bridge. We apply an energy shift to the donor/acceptor orbitals - a positive shift moves them "
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "energies = np.arange(3,9,0.75) * u.eV\n",
-    "plot(ciswfn.hamil.fock.diagonal()[:ciswfn.num_occ], marker='_', ls='none',\n",
-    "     markersize=20.0, markeredgewidth=3.0, color='black')\n",
-    "plot(ciswfn.hamil.fock.diagonal()[ciswfn.num_occ:], marker='_', \n",
-    "     ls='none', markersize=20.0, markeredgewidth=3.0, color='blue')\n",
-    "\n",
-    "de = list()\n",
-    "results = Slicer()\n",
-    "no_exchange = Slicer()\n",
-    "for ee in energies:\n",
-    "    r = ciswfn.shift_da_energies(-ee)\n",
-    "    plot(r.hamil.fock.diagonal()[:ciswfn.num_occ], marker='_', ls='none',\n",
-    "     markersize=20.0, markeredgewidth=1.5, color='black')\n",
-    "    plot(r.hamil.fock.diagonal()[ciswfn.num_occ:], marker='_', \n",
-    "     ls='none', markersize=20.0, markeredgewidth=1.5, color='blue')\n",
-    "    de.append(r.H[ciswfn.dstate,ciswfn.dstate])\n",
-    "    no_exchange.append(r.analyze(r.H_no_exchange()))\n",
-    "    results.append(r.analyze())\n",
-    "\n",
-    "grid(); xlabel('orbital index ->'); ylabel('orbital energy $F_{ii}$')\n",
-    "xlim(-0.5,ciswfn.num_occ+1)\n",
-    "title('Shifted orbital energies')\n",
-    "figure()\n",
-    "#plot(energies, results.TET_G0, label='total (w/exchange)')\n",
-    "#plot(energies, no_exchange.TET_G0, label='total (no exchange)')\n",
-    "#grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n",
-    "#legend(); title(MOLNAME)\n",
-    "#figure()\n",
-    "#plot(energies, results.scholes, label='scholes (w/exchange)', color='darkorange',lw=2)\n",
-    "#plot(energies, no_exchange.scholes, label='scholes (no exchange)', color='red')\n",
-    "#plot(energies, results.BE, label='BE (w/exchange)', color='darkblue', lw=2)\n",
-    "#plot(energies, no_exchange.BE, label='BE (no exchange)', color='blue')\n",
-    "#grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n",
-    "#legend(); title(MOLNAME+' without cross-exciton exchange')\n",
-    "\n",
-    "figure()\n",
-    "plot(energies, results.TET_G0, label='total', lw=3, color='#0600ff')\n",
-    "plot(energies, results.BE, label='BE',lw=2, color='black')\n",
-    "plot(energies, results.scholes, label='scholes',lw=2, color='#00ff0b')\n",
-    "plot(energies, results.direct, label='$(da|d^*a^*)$', color='#ff0005', ls='--',lw=2)\n",
-    "\n",
-    "legend(); title(MOLNAME)\n",
-    "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "results = Slicer()\n",
-    "energies = np.arange(-2.5,5.0,1.0) * u.eV\n",
-    "\n",
-    "nn_results = [Slicer() for i in xrange(4)]\n",
-    "for ee in energies:\n",
-    "    r = ciswfn.shift_da_energies(-ee)\n",
-    "    for i in xrange(4):\n",
-    "        H_nn = r.only_nn_exchange(maxdist=i)\n",
-    "        nn_results[i].append(r.analyze(H_nn))\n",
-    "    results.append(r.analyze())"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "plot(energies, nn_results[0].TET_G0, label='$T_{ET}$ (no exch)', color=cm.inferno.colors[15], lw=2)\n",
-    "plot(energies, nn_results[1].TET_G0, label='$T_{ET}$ (NN exch)', color=cm.inferno.colors[1*256/4], lw=2)\n",
-    "plot(energies, nn_results[2].TET_G0, label='$T_{ET}$ (2nd NN exch)', color=cm.inferno.colors[2*256/4], lw=2)\n",
-    "plot(energies, nn_results[3].TET_G0, label='$T_{ET}$ (3rd NN exch)', color=cm.inferno.colors[3*256/4], lw=2)\n",
-    "plot(energies, results.TET_G0, label='$T_{ET}$ (full)', color=cm.inferno.colors[-15], lw=4)\n",
-    "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n",
-    "legend(); title(MOLNAME+' dexter coupling')\n",
-    "\n",
-    "figure()\n",
-    "plot(energies, nn_results[0].CT, label='CT (no exch)', color=cm.inferno.colors[15], lw=2)\n",
-    "plot(energies, nn_results[1].CT, label='CT (NN exch)', color=cm.inferno.colors[1*256/4], lw=2)\n",
-    "plot(energies, nn_results[2].CT, label='CT (2nd NN exch)', color=cm.inferno.colors[2*256/4], lw=2)\n",
-    "plot(energies, nn_results[3].CT, label='CT (3rd NN exch)', color=cm.inferno.colors[3*256/4], lw=2)\n",
-    "plot(energies, results.CT, label='CT (full)', color=cm.inferno.colors[-15], lw=4)\n",
-    "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n",
-    "legend(); title(MOLNAME+' coupling through CT states')\n",
-    "\n",
-    "figure()\n",
-    "plot(energies, nn_results[0].BE, label='BE (no exch)', color=cm.inferno.colors[15], lw=2)\n",
-    "plot(energies, nn_results[1].BE, label='BE (NN exch)', color=cm.inferno.colors[1*256/4], lw=2)\n",
-    "plot(energies, nn_results[2].BE, label='BE (2nd NN exch)', color=cm.inferno.colors[2*256/4], lw=2)\n",
-    "plot(energies, nn_results[3].BE, label='BE (3rd NN exch)', color=cm.inferno.colors[3*256/4], lw=2)\n",
-    "plot(energies, results.BE, label='BE (full)', color=cm.inferno.colors[-15], lw=4)\n",
-    "grid(); xlabel('shift / eV'); ylabel('Coupling / eV')\n",
-    "legend(); title(MOLNAME+' Bridge exciton coupling')"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "source": [
-    "### Select the bridge bonds to turn off"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true,
-    "urth": {
-     "dashboard": {}
-    }
-   },
-   "outputs": [],
-   "source": [
-    "kill_selector = bb.ui.SelectionBuilder(mol)\n",
-    "kill_selector"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "ciswfn.analyze()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "urth": {
-     "dashboard": {
-      "hidden": true
-     }
-    }
-   },
-   "outputs": [],
-   "source": [
-    "# Find bridge orbital indices\n",
-    "ciswfn.kill_bonds(kill_selector.selected_bonds)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true,
-    "urth": {
-     "dashboard": {}
-    }
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "celltoolbar": "Hide code",
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.11"
-  },
-  "urth": {
-   "dashboard": {
-    "cellMargin": 10,
-    "defaultCellHeight": 20,
-    "layoutStrategy": "packed",
-    "maxColumns": 12
-   }
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}
\ No newline at end of file
diff --git a/moldesign-examples/.building/Guided tour.ipynb b/moldesign-examples/.building/Guided tour.ipynb
deleted file mode 100644
index 8a3b04a..0000000
--- a/moldesign-examples/.building/Guided tour.ipynb	
+++ /dev/null
@@ -1,378 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "\n",
-    "\n",
-    "
MDT Quickstart
 or,\n",
-    "A Hitchhiker's Guide to the Chemical Modeling Universe
\n",
-    "\n",
-    "This notebook gives you the Molecular Design Toolkit crash course.\n",
-    "\n",
-    "**Click on the following cell and press `Shift + Return` to execute it.**"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "# This cell sets up both the python and notebook environments\n",
-    "%matplotlib inline  \n",
-    "import moldesign as mdt  # import the buckyball package\n",
-    "from moldesign import units as u  # import the buckyball unit system"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Molecules\n",
-    "\n",
-    "Let's start with something relaxing.\n",
-    "\n",
-    "**Execute each cell by selecting it and pressing `Shift + Return`**"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "my_first_molecule = mdt.from_name('morphine')\n",
-    "my_first_molecule.draw()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "You've just created your first molecule in buckyball - the `bb.from_name` method can translate many common chemical names, as well as IUPAC nomenclature, into 2D and 3D chemical structures.\n",
-    "\n",
-    "If morphine is a little intimdating, you can try making caffeine, or even just water, by editing the code in the above cell. You can edit any code in this notebook at any time, and press `Shift + Return` to execute the new commands.\n",
-    "\n",
-    "Let's take a look at your `Molecule`'s attributes. Try using Jupyter's live autocompletion - typing `my_first_molecule.[tab]`, for instance, will show you a list of the object's attributes."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "my_first_molecule"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Every chemical system in buckyball is called a `Molecule`. These objects store information about atoms, chemical bonds, 3D positions, and chemical properties. A `Molecule` object is more than just a data store, though - they also have methods for simulating, modeling, and visualizing this information.\n",
-    "\n",
-    "A list of the molecule's atoms are stored at `my_first_molecule.atoms`. Let's print out some custom information about the first five atoms:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "print 'This molecule has %d atoms' % my_first_molecule.num_atoms\n",
-    "for atom in my_first_molecule.atoms[:5]:\n",
-    "    print 'Atom {atom} (atomic number {atom.atnum}) weighs {atom.mass}, and ' \\\n",
-    "    'is bonded to {atom.num_bonds} other atoms.'.format(atom=atom)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "my_first_molecule.atoms[-1]"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "#### Manipulating 3D structures\n",
-    "Sometimes, a 3D structure needs to be fixed - perhaps the wrong rotamer was generated, or someone gave you a non-planar geometry of a planar molecule.\n",
-    "\n",
-    "For instance, the OpenBabel SMILES converter will generate a *gauche*-conformation alkane, when we really want an *anti* conformation. Let's use the GeometryBuilder to fix it - click on the central dihedral bond, and adjust the angle to 180º, either with the slider or by typing \"180\"."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.from_smiles('CCCC')\n",
-    "mdt.ui.GeometryBuilder(mol)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Readin', Writin', and Introspectin'\n",
-    "Of course, you'll probably want to import and export your own molecular structures. Buckyball can read and write molecules from a variety of 3D formats, including `pdb`, `sdf`, `mol2`, `cif`, and `xyz`.\n",
-    "\n",
-    "Let's start by reading in a file that was downloaded from the PDB database (you can also use `bb.from_pdb(3AID)` to download it directly from [the PDB site](http://pdb.org)). We can get some quick information about the molecule in the file just by its name on the last line of the cell."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "hivprotease = mdt.read('data/3AID.pdb')\n",
-    "hivprotease"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "This is a crystal structure of a protein (HIV-1 protease) that's bound to a small organic drug molecule (that's the single unknown residue type). In addition to the protein and drug, there are also several water molecules hanging around the structure."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "hivprotease.draw()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Let's pull the drug molecule out of the structure and save it to disk. First, click on one of the atoms in the drug. You'll see that it's Residue `ARQ401` in Chain `A`. We can grab this residue by going into the molecule's secondary structure:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "drugresidue = hivprotease.chains['A'].residues['ARQ401']"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "drug = mdt.Molecule(drugresidue)\n",
-    "drug.draw3d()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Now, we'll write it to disk:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "drug.write(filename='/tmp/drugmol.xyz')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "!cat /tmp/drugmol.xyz"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Simulation and modeling\n",
-    "As a quick first example, let's take a look at a quantum mechanical model of benzene.\n",
-    "\n",
-    "This time, we'll construct the molecule in yet another way - by using a [SMILES string](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system)."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.from_smiles('C1=CC=CC=C1')\n",
-    "mol.draw()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Next, we associate the quantum mechanical model with the molecule, and run a calculation:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol.set_energy_model(mdt.models.PySCFPotential(theory='rhf',basis='sto-3g'))\n",
-    "mol.calculate()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "There's a bunch of data here, which we'll dive into in other notebooks. For now, we can visualize the results of the calculation:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mol.draw_orbitals()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "You can visualize two different kinds of orbitals here: the canonical molecular orbitals, often just referred to as \"molecular orbitals\" (MOs); and atomic orbitals, which were combined to create the MOs."
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Visualization API\n",
-    "You can access and create molecule visualizations in the notebook as well. \n",
-    "\n",
-    "First, let's draw some more information into our visualization. We'll draw all the protein's potential hydrogen bond donors (basically Oxygens and Nitrogens) as spheres, and highlight those close to the ligand."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "viewer = hivprotease.draw3d()\n",
-    "hdonors = [atom for atom in hivprotease.atoms\n",
-    "           if atom.elem in ('O','N') and atom.residue.type == 'protein']\n",
-    "\n",
-    "viewer.add_style(style='vdw', atoms=hdonors, radius=0.5)\n",
-    "viewer.highlight_atoms(atoms=[a for a in hdonors if a.distance(drugresidue) <= 4.0*u.angstrom])\n",
-    "\n",
-    "viewer"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "The cell below constructs a quick visualization of the HIV drug's contacts with the surrounding protein residues, with 2D rendering, a 3D rendering, and an inspector that provides information about atoms that the user clicks on:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "contact_view = bb.viewer.make_contact_view(drugresidue,view_radius=3.5*u.angstrom,\n",
-    "                                    contact_radius=2.25*u.angstrom,\n",
-    "                                          width=600,height=400)\n",
-    "geom_view = bb.viewer.GeometryViewer(hivprotease, width=600,height=300)\n",
-    "geom_view.cartoon(opacity=0.7)\n",
-    "geom_view.licorice(atoms=drugresidue,radius=0.5)\n",
-    "for residue,color in contact_view.colored_residues.iteritems():\n",
-    "    geom_view.licorice(atoms=residue,color=color)\n",
-    "\n",
-    "# We use the ipywidgets package to arrange the three UI elements:\n",
-    "import ipywidgets as ipy\n",
-    "viewer_group = ipy.VBox([geom_view,contact_view])\n",
-    "selector = bb.ui.SelectionGroup([ipy.HBox([viewer_group,bb.ui.AtomInspector()])])\n",
-    "selector"
-   ]
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.11"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}
\ No newline at end of file
diff --git a/moldesign-examples/.building/Header.ipynb b/moldesign-examples/.building/Header.ipynb
deleted file mode 100644
index b07f7fb..0000000
--- a/moldesign-examples/.building/Header.ipynb
+++ /dev/null
@@ -1,68 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "![Molecular Design Toolkit](img/Top.png)\n",
-    "\n",
-    "[About](http://moldesign.bionano.autodesk.com/ \"MDT Website\")\n",
-    "   [Tutorials](http://example.com/ \"Title\")\n",
-    "   [Documentation](http://example.com/ \"Title\")\n",
-    "   [Forum](https://forum.bionano.autodesk.com/c/Molecular-Design-Toolkit \"MDT Forums\")   \n",
-    "
\n",
-    "
\n",
-    "# DNA Simulation\n",
-    "\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2.0
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.11"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}
\ No newline at end of file
diff --git a/moldesign-examples/.building/Parallel.ipynb b/moldesign-examples/.building/Parallel.ipynb
deleted file mode 100644
index 56de54a..0000000
--- a/moldesign-examples/.building/Parallel.ipynb
+++ /dev/null
@@ -1,117 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "import buckyball as bb"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "# Basic job launching\n",
-    "At its core, the ComputeCannon is all about launching jobs as easily as possible. Let's start by kicking off some basic linux commands."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "image = bb.compute.get_image_tag('opsin')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "def echo_stdout(job):\n",
-    "    print job.stdout\n",
-    "\n",
-    "def return_stdout(job):\n",
-    "    return job.stdout.strip()\n",
-    "\n",
-    "job = bb.compute.launch(image, 'echo \"hello world\"', name='Hello world', when_finished=return_stdout)\n",
-    "job.get_display_object()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "job.wait()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "\"\"\"Test a function in a subprocess and with docker\"\"\"\n",
-    "def get_natoms(mol):\n",
-    "    return mol.natoms\n",
-    "python_call = bp.PythonCall(get_natoms,[mol],{})\n",
-    "job = bp.PythonJob(python_call,bpi.SubprocessJob,'buckyball/buckyball_base',{})\n",
-    "job.wait()\n",
-    "assert job.result == 3334\n",
-    "\n",
-    "client = du.docker_machine_client()\n",
-    "job2 = bp.PythonJob(python_call,bpi.DockerJob,'buckyball/buckyball_base',{'config':{'client':client}})\n",
-    "job2.wait()\n",
-    "assert job.result == 3334"
-   ]
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.6"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}
\ No newline at end of file
diff --git a/moldesign-examples/.building/The harmonic oscillator.ipynb b/moldesign-examples/.building/The harmonic oscillator.ipynb
deleted file mode 100644
index 7ccd9bf..0000000
--- a/moldesign-examples/.building/The harmonic oscillator.ipynb	
+++ /dev/null
@@ -1,303 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "
The Harmonic Oscillator
\n",
-    "This notebook sets up some basic classical and thermodyanmic simulations with the harmonic oscillator potential.\n",
-    "\n",
-    "The Harmonic Oscillator is one of the most important systems in both quantum and classical physics. Here, we'll use it to explore Buckyball's dynamics simulatinos."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "%matplotlib inline\n",
-    "import numpy as np\n",
-    "from matplotlib.pyplot import *\n",
-    "\n",
-    "import moldesign as mdt\n",
-    "from moldesign import units as u"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "First, let's set up the potential. We're using a simple 1-d harmonic oscillator that will be applied to the x coordinate of the first atom in the system. The potential has the form $$V_{HO}(x) = \\frac{1}{2} k x^2,$$\n",
-    "where $k$ is the \"SPRING_CONSTANT\" variable.\n",
-    "\n",
-    "As with more realistic chemical systems, we'll need to specify the units of all physical quantities."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "SPRING_CONSTANT = 1.0*u.kcalpermol/(u.angstrom**2)\n",
-    "model = mdt.models.HarmonicOscillator(k=SPRING_CONSTANT)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Next, we'll set up a simple 1-atom system to play with. The atom we use isn't important - we're just going to subject it to the external harmonic potential."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "atom = mdt.Atom(atnum=8, mass=1.0*u.amu)\n",
-    "mol = mdt.Molecule([atom])\n",
-    "mol.set_energy_model(model)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Let's take a look at this model's potential energy and forces. Because this is a 1-dimensional model, we can just scan along the x-coordinate of the first atom."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "scan = mdt.trajectory.Trajectory(mol)\n",
-    "for x in u.angstrom*np.arange(-2.0,2.0,0.05):\n",
-    "    atom.x = x\n",
-    "    mol.calculate()\n",
-    "    scan.new_frame()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "xs = scan.positions[:,0]\n",
-    "subplot(211).set_title('Energy')\n",
-    "plot(xs,scan.potential_energy,label='potential')\n",
-    "ylabel('energy / {}'.format(scan.potential_energy.units))\n",
-    "tick_params(axis='x',labelbottom='off'); grid()\n",
-    "subplot(212).set_title('Force')\n",
-    "plot(xs,scan.forces[:,0],label=u'force')\n",
-    "grid()\n",
-    "xlabel(u'position / Å'); ylabel('force / {}'.format(scan.forces.units))"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Modeling\n",
-    "Next, let's actually do something with the model. We'll move the atom far away from the equilibrium position at $x=0$, and then run a basic minimization to find the equilibrium again."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "atom.x = 4.0 * u.angstrom\n",
-    "minimization = mol.minimize(frame_interval=1)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "That likely went very quickly - most minimization techniques will perform extremely well with harmonic potentials. Let's take a look at what happened during the minimization:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "plot(minimization.minimization_step, minimization.positions[:,0])\n",
-    "grid(); xlabel('minimization step'); ylabel('atom position')\n",
-    "\n",
-    "viewer = minimization.draw3d()\n",
-    "viewer.vdw()\n",
-    "viewer"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Dynamics\n",
-    "We can also model the atom's motion under this potential.  We'll set up a timestep based \"integrator\" that solves the Newton's equations of motion to generate a trajectory."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "integrator = mdt.integrators.VelocityVerlet(timestep=0.5*u.fs, frame_interval=30)\n",
-    "mol.set_integrator(integrator)"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Next, let's specify the system's initial state - what are the starting positions and velocities?"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol.positions[0] = 1.0*u.angstrom\n",
-    "mol.time = 0.0*u.fs\n",
-    "mol.integrator.time = 0.0*u.fs\n",
-    "mol.momenta = 0.0 * u.default.momentum"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "trajectory = mol.run(1.0*u.ps)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "lone = [atom for atom in mol.atoms if atom.num_bonds == 0]\n",
-    "lone"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Running the dynamics should take a few seconds. When it's done, let's start by animating the results:"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "trajectory.draw3d()"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "Next, let's do some deeper analysis - generate some plots to visualize the trajectory. By now, it should be clear why we call this an \"oscillator\"."
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "l1 = plot(trajectory.time,trajectory.positions[:,0], label='position')\n",
-    "grid(axis='x', color='black'); grid(color='blue',axis='y')\n",
-    "tick_params(axis='x',labelbottom='off');\n",
-    "ylabel(u'position / Å', color='blue'); yticks(color='blue')\n",
-    "ax2=gca().twinx()\n",
-    "l2 = ax2.plot(trajectory.time,trajectory.momenta[:,0], color='red', label='momentum')\n",
-    "ax2.patch.set_alpha(0.0)\n",
-    "grid(color='red',axis='y'); xlabel('time / fs')\n",
-    "ylabel(u'momentum / {}'.format(u.default.momentum), color='red'); yticks(color='red')\n",
-    "tick_params(axis='x',labelbottom='off')\n",
-    "\n",
-    "figure()\n",
-    "pe = trajectory.potential_energy\n",
-    "ke = trajectory.kinetic_energy\n",
-    "plot(trajectory.time, pe,label='potential energy')\n",
-    "plot(trajectory.time, ke,label='kinetic energy')\n",
-    "legend()\n",
-    "grid();xlabel('time / {}'.format(trajectory.time.units));ylabel('energy / {}'.format(pe.units))"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.11"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}
\ No newline at end of file
diff --git a/moldesign-examples/.building/Units and gravity.ipynb b/moldesign-examples/.building/Units and gravity.ipynb
deleted file mode 100644
index 5ec46d5..0000000
--- a/moldesign-examples/.building/Units and gravity.ipynb	
+++ /dev/null
@@ -1,250 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "%%javascript\n",
-    "//Imports the javascript code - not required if the extensions are already installed\n",
-    "require(['/tree/py3dmol/py3dmol/molviz3d.js','/tree/py3dmol/py3dmol/molviz2d.js',\n",
-    "         '/tree/py3dmol/py3dmol/3Dmol-min.js','/tree/py3dmol/py3dmol/d3.v3.min.js'],\n",
-    "        function(){console.log('JS extensions loaded.')})"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "%pylab inline"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "import cStringIO as cio\n",
-    "\n",
-    "import numpy as np\n",
-    "import pandas\n",
-    "import numba\n",
-    "\n",
-    "import buckyball as bb\n",
-    "import buckyball.units as u"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "\"\"\"Set up our unit system\"\"\"\n",
-    "u.ureg.define('earth_mass = 5.97219e24 * kg')\n",
-    "u.em = u.ureg.earth_mass\n",
-    "u.ureg.define('earth_radius = 7917.5/2.0 * miles')\n",
-    "u.au = u.ureg.au\n",
-    "u.yj = u.ureg.yottajoule\n",
-    "u.G = u.ureg.newtonian_constant_of_gravitation\n",
-    "\n",
-    "u.default.length = u.au\n",
-    "u.default.mass = u.em\n",
-    "u.default.energy = u.yj\n",
-    "u.default.time = u.ureg.day"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "\"\"\"Set up astronomical data\"\"\"\n",
-    "data = pandas.read_csv('data/solar.csv')\n",
-    "planets = {}\n",
-    "for name,mass,orbit,velocity in zip(data.Name,\n",
-    "                                    data['Mass (Earth=1)'],\n",
-    "                                    data['Mean Distance from Sun (AU)'],\n",
-    "                                    data['Mean Orbital Velocity (km/sec)']):\n",
-    "    planets[name] = {'mass':mass*u.em,\n",
-    "                    'orbit':orbit*u.au,\n",
-    "                    'speed':velocity*u.ureg.km/u.ureg.seconds}\n",
-    "def make_planet(name):\n",
-    "    planet = planets[name]\n",
-    "    atom = bb.Atom(name=name, mass=planet['mass'], atnum=0)\n",
-    "    atom.x = planet['orbit']\n",
-    "    atom.momentum[1] = planet['speed'] * atom.mass\n",
-    "    return atom"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "\"\"\"Define the potential\"\"\"\n",
-    "class Gravity(bb.basemethods.EnergyModelBase):\n",
-    "    def prep(self):\n",
-    "        n = self.mol.num_atoms\n",
-    "        self.indices = np.triu_indices(n,k=1)\n",
-    "        self.forcebuffer = np.zeros((n,3)) * u.default.force\n",
-    "        self._prepped = True\n",
-    "        mg = u.to_units_array([u.G*self.mol.atoms[i].mass*self.mol.atoms[j].mass\n",
-    "                                    for i,j in zip(*self.indices)])\n",
-    "        self.mass_grav = mg\n",
-    "\n",
-    "\n",
-    "    def calculate(self,requests=None):\n",
-    "        if not self._prepped: self.prep()\n",
-    "\n",
-    "        energy,forces = self.fast_gravity()\n",
-    "        \n",
-    "        return {'potential_energy':u.default.convert(energy),\n",
-    "               'forces':u.default.convert(forces)}\n",
-    "    \n",
-    "    def fast_gravity(self):\n",
-    "        dists = self.mol.calc_distance_array(self.mol)[self.indices]\n",
-    "        disps = self.mol.calc_displacements()[self.indices]\n",
-    "        base_array = self.mass_grav/dists\n",
-    "        potential = -np.sum(base_array)\n",
-    "        f1 = base_array/(dists**2)\n",
-    "        f2 = np.multiply(f1,disps.T).T\n",
-    "        self.forcebuffer *= 0.0\n",
-    "        for ind,(i,j) in enumerate(zip(*self.indices)):\n",
-    "            self.forcebuffer[3*i:3*i+3] += f2[ind]\n",
-    "            self.forcebuffer[3*j:3*j+3] -= f2[ind]\n",
-    "        return potential,self.forcebuffer\n",
-    "                        "
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "\"\"\"Timing...\"\"\"\n",
-    "twobody = bb.Molecule([make_planet('Earth'),make_planet('Sun')],\n",
-    "                       name='EarthAndSun')\n",
-    "twobody.set_energy_model(Gravity())\n",
-    "#twobody.energy_model.calculate()\n",
-    "#%timeit twobody.energy_model.calculate()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "\"\"\"Run a simulation of the earth and sun\"\"\"\n",
-    "twobody = bb.Molecule([make_planet('Earth'),make_planet('Sun')],\n",
-    "                       name='EarthAndSun')\n",
-    "twobody.set_energy_model(Gravity())\n",
-    "print 'Starting potential energy: ',twobody.calc_potential_energy()\n",
-    "vv = bb.integrators.VelocityVerlet(frame_interval=20, timestep=1.0*u.ureg.day)\n",
-    "twobody.set_integrator(vv)\n",
-    "duration = 5.0*u.ureg.year\n",
-    "traj = twobody.run(duration)\n",
-    "print 'Created trajectory with %d frames over %s'%(len(traj),duration)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "twobody.energy_model.mass_grav"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "\"\"\"Plot the results\"\"\"\n",
-    "print 'There are %d frames.'%len(traj)\n",
-    "plot(traj.time,traj.positions[:,0],label='x')\n",
-    "plot(traj.time,traj.positions[:,1],label='y')\n",
-    "xlabel('time / days'); ylabel('coordinate / Ast. Unit');grid(); legend(loc='lower left')\n",
-    "title(\"Earth's location relative to the sun\")"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "\"\"\"A bigger simulation\"\"\"\n",
-    "energy_model=Gravity()\n",
-    "integrator=bb.integrators.VelocityVerlet(timestep=1.0*u.ureg.day,\n",
-    "                                        frame_interval=10)\n",
-    "solar_system = bb.Molecule([make_planet(n) for n in data.Name],\n",
-    "                           energy_model=energy_model,\n",
-    "                          integrator=integrator)\n",
-    "traj = solar_system.run(0.5*u.ureg.year)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.11"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}
\ No newline at end of file
diff --git a/moldesign-examples/.building/buckyball.ipynb b/moldesign-examples/.building/buckyball.ipynb
deleted file mode 100644
index 83343ec..0000000
--- a/moldesign-examples/.building/buckyball.ipynb
+++ /dev/null
@@ -1,95 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false,
-    "scrolled": true
-   },
-   "outputs": [],
-   "source": [
-    "%pylab inline\n",
-    "import buckyball as bb\n",
-    "from buckyball import units as u"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "bucky = bb.read('data/buckyball.pdb')\n",
-    "bucky.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "bucky.set_energy_model(bb.models.RHF(basis='sto-3g'))\n",
-    "properties = bucky.calculate(requests=['forces'])\n",
-    "bucky.write('data/bucky.pkl.bz2')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "bucky = bb.read('data/bucky.pkl.bz2')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "bucky.draw_orbitals()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.6"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}
\ No newline at end of file
diff --git a/moldesign-examples/ b/moldesign-examples/
deleted file mode 100644
index 2b606e9..0000000
--- a/moldesign-examples/
+++ /dev/null
@@ -1,10669 +0,0 @@
-LAMMPS Description
-
-1289 atoms
-1300 bonds
-1862 angles
-4484 dihedrals
-0 impropers
-
-16 atom types
-62 bond types
-140 angle types
-163 dihedral types
-0 improper types
-
--7.118988 29.2502 xlo xhi
--0.265 30.509627 ylo yhi
-7.0969267 37.4841356 zlo zhi
-
-Masses
-
-1 14.01
-2 1.008
-3 12.01
-4 1.008
-5 1.008
-6 12.01
-7 16.0
-8 1.008
-9 16.0
-10 1.008
-11 1.008
-12 1.008
-13 1.008
-14 32.06
-15 16.0
-16 1.008
-
-Pair Coeffs
-
-1 0.169999999918 3.24999852403 0.169999999918 3.24999852403
-2 0.0157000000042 1.06907846172 0.0157000000042 1.06907846172
-3 0.109399999916 3.39966950845 0.109399999916 3.39966950845
-4 0.0157000000627 1.95997717901 0.0157000000627 1.95997717901
-5 0.0157000000262 2.64953278726 0.0157000000262 2.64953278726
-6 0.0860000001284 3.39966950794 0.0860000001284 3.39966950794
-7 0.209999999842 2.95992190164 0.209999999842 2.95992190164
-8 0.0157000000985 2.47135304264 0.0157000000985 2.47135304264
-9 0.210400000249 3.06647338746 0.210400000249 3.06647338746
-10 0 0.0 0 0.0
-11 0.0150000000642 2.59964245874 0.0150000000642 2.59964245874
-12 0.0150000000333 2.42146271546 0.0150000000333 2.42146271546
-13 0.0149999999915 2.51055258758 0.0149999999915 2.51055258758
-14 0.25 3.56359487256 0.25 3.56359487256
-15 0.151999999721 3.15075240713 0.151999999721 3.15075240713
-16 0 0.0 0 0.0
-
-Bond Coeffs
-
-1 570.0 1.229
-2 490.0 1.335
-3 340.0 1.09
-4 340.0 1.09
-5 310.0 1.526
-6 340.0 1.09
-7 310.0 1.526
-8 340.0 1.09
-9 310.0 1.526
-10 317.0 1.522
-11 434.0 1.01
-12 367.0 1.471
-13 656.0 1.25
-14 317.0 1.522
-15 310.0 1.526
-16 340.0 1.09
-17 434.0 1.01
-18 337.0 1.449
-19 553.0 0.96
-20 340.0 1.09
-21 320.0 1.41
-22 310.0 1.526
-23 367.0 1.08
-24 469.0 1.4
-25 317.0 1.51
-26 310.0 1.526
-27 310.0 1.526
-28 340.0 1.09
-29 337.0 1.449
-30 317.0 1.522
-31 434.0 1.01
-32 481.0 1.34
-33 340.0 1.09
-34 337.0 1.463
-35 340.0 1.09
-36 310.0 1.526
-37 310.0 1.526
-38 340.0 1.09
-39 320.0 1.41
-40 340.0 1.09
-41 367.0 1.471
-42 367.0 1.08
-43 434.0 1.01
-44 427.0 1.381
-45 367.0 1.08
-46 477.0 1.343
-47 488.0 1.335
-48 410.0 1.394
-49 518.0 1.371
-50 317.0 1.504
-51 227.0 1.81
-52 227.0 1.81
-53 469.0 1.404
-54 469.0 1.4
-55 447.0 1.419
-56 428.0 1.38
-57 546.0 1.352
-58 388.0 1.459
-59 317.0 1.495
-60 656.0 1.25
-61 553.0 1.5136
-62 553.0 0.9572
-
-Angle Coeffs
-
-1 80.0 122.900052672
-2 50.0 120.000051429
-3 50.0 121.900052243
-4 35.0 109.500046929
-5 40.0 109.500046929
-6 50.0 109.500046929
-7 50.0 109.500046929
-8 50.0 109.500046929
-9 35.0 109.500046929
-10 63.0 111.100047615
-11 50.0 109.500046929
-12 40.0 109.500046929
-13 50.0 109.500046929
-14 50.0 109.500046929
-15 50.0 109.500046929
-16 40.0 109.500046929
-17 80.0 120.400051601
-18 70.0 116.600049972
-19 50.0 109.500046929
-20 35.0 109.500046929
-21 50.0 109.500046929
-22 80.0 111.200047658
-23 80.0 111.200047658
-24 80.0 126.000054001
-25 50.0 109.500046929
-26 70.0 117.000050143
-27 50.0 109.500046929
-28 63.0 111.100047615
-29 50.0 109.500046929
-30 50.0 109.500046929
-31 40.0 109.500046929
-32 50.0 118.040050474
-33 50.0 109.500046929
-34 80.0 109.700047015
-35 63.0 110.100047186
-36 50.0 109.500046929
-37 50.0 109.500046929
-38 50.0 109.500046929
-39 63.0 111.100047615
-40 55.0 108.5000465
-41 50.0 109.500046929
-42 50.0 109.500046929
-43 40.0 109.500046929
-44 50.0 109.500046929
-45 80.0 109.700047015
-46 50.0 121.900052243
-47 50.0 120.000051429
-48 63.0 120.000051429
-49 50.0 109.500046929
-50 63.0 111.100047615
-51 70.0 120.000051429
-52 50.0 109.500046929
-53 50.0 109.500046929
-54 63.0 114.000048858
-55 80.0 109.700047015
-56 50.0 109.500046929
-57 40.0 109.500046929
-58 50.0 109.500046929
-59 35.0 109.500046929
-60 50.0 118.000050572
-61 40.0 109.500046929
-62 50.0 109.500046929
-63 80.0 109.700047015
-64 63.0 111.100047615
-65 50.0 109.500046929
-66 35.0 120.000051429
-67 50.0 109.500046929
-68 80.0 120.400051601
-69 70.0 116.600049972
-70 63.0 111.100047615
-71 35.0 120.000051429
-72 70.0 120.000051429
-73 50.0 120.000051429
-74 50.0 109.500046929
-75 35.0 109.500046929
-76 50.0 118.400050743
-77 50.0 123.200052801
-78 50.0 109.500046929
-79 35.0 109.500046929
-80 50.0 109.500046929
-81 80.0 111.200047658
-82 63.0 111.100047615
-83 40.0 109.500046929
-84 50.0 109.500046929
-85 50.0 109.500046929
-86 40.0 109.500046929
-87 80.0 109.700047015
-88 35.0 109.500046929
-89 50.0 109.500046929
-90 35.0 109.500046929
-91 55.0 108.5000465
-92 50.0 109.500046929
-93 50.0 109.500046929
-94 50.0 109.500046929
-95 35.0 109.500046929
-96 50.0 109.500046929
-97 50.0 109.500046929
-98 80.0 111.200047658
-99 50.0 120.000051429
-100 50.0 120.000051429
-101 50.0 120.000051429
-102 50.0 120.000051429
-103 70.0 120.000051429
-104 70.0 120.000051429
-105 50.0 120.000051429
-106 70.0 120.000051429
-107 70.0 117.000050143
-108 70.0 120.000051429
-109 50.0 120.000051429
-110 50.0 109.500046929
-111 70.0 120.000051429
-112 70.0 120.000051429
-113 63.0 113.100048472
-114 50.0 109.500046929
-115 50.0 109.500046929
-116 62.0 98.9000423861
-117 50.0 109.500046929
-118 50.0 114.700049158
-119 50.0 120.000051429
-120 63.0 120.000051429
-121 63.0 122.700052586
-122 50.0 120.000051429
-123 63.0 120.000051429
-124 63.0 116.2000498
-125 50.0 123.100052758
-126 70.0 132.800056915
-127 70.0 104.400044743
-128 63.0 106.4000456
-129 70.0 111.600047829
-130 50.0 120.000051429
-131 70.0 108.700046586
-132 63.0 108.800046629
-133 63.0 134.900057815
-134 50.0 109.500046929
-135 70.0 125.000053572
-136 70.0 128.600055115
-137 63.0 115.600049543
-138 63.0 111.100047615
-139 80.0 126.000054001
-140 70.0 117.000050143
-
-Dihedral Coeffs
-
-1 2.0 1 0 0.0
-2 2.5 2 180 0.0
-3 0.0 2 0 0.0
-4 1.8 2 0 0.0
-5 0.8 3 0 0.0
-6 0.0 4 0 0.0
-7 0.0 1 0 0.0
-8 0.27 2 0 0.0
-9 0.42 3 0 0.0
-10 0.16 3 0 0.0
-11 0.15 3 0 0.0
-12 0.706 1 0 0.0
-13 0.62 2 180 0.0
-14 0.144 3 0 0.0
-15 0.19 4 0 0.0
-16 0.155555556 3 0 0.0
-17 0.2 1 0 0.0
-18 0.2 2 0 0.0
-19 0.4 3 0 0.0
-20 0.379 1 0 0.0
-21 0.027 2 180 0.0
-22 0.142 3 0 0.0
-23 0.179 4 0 0.0
-24 0.098 1 0 0.0
-25 0.259 2 180 0.0
-26 0.073 4 0 0.0
-27 0.421 1 180 0.0
-28 0.393 2 180 0.0
-29 0.145 4 0 0.0
-30 0.39 2 180 0.0
-31 0.064 4 0 0.0
-32 0.8 1 0 0.0
-33 0.08 3 180 0.0
-34 1.367 1 180 0.0
-35 0.222 2 180 0.0
-36 0.608 3 180 0.0
-37 0.056 4 180 0.0
-38 0.1 1 180 0.0
-39 0.184 2 180 0.0
-40 0.078 4 0 0.0
-41 0.45 1 180 0.0
-42 1.58 2 180 0.0
-43 0.55 3 180 0.0
-44 0.697 1 180 0.0
-45 0.119 2 180 0.0
-46 0.315 3 0 0.0
-47 0.156 4 0 0.0
-48 0.25 1 0 0.0
-49 0.0 3 0 0.0
-50 0.406 1 180 0.0
-51 0.289 2 180 0.0
-52 0.148 3 0 0.0
-53 0.112 4 0 0.0
-54 0.643 1 0 0.0
-55 0.079 2 180 0.0
-56 0.236 3 0 0.0
-57 0.048 4 0 0.0
-58 0.166666667 3 0 0.0
-59 0.006 1 180 0.0
-60 0.251 2 0 0.0
-61 0.013 4 0 0.0
-62 0.337 1 0 0.0
-63 0.216 2 180 0.0
-64 0.001 4 180 0.0
-65 0.674 1 0 0.0
-66 0.006 2 0 0.0
-67 0.095 4 0 0.0
-68 2.0 2 0 0.0
-69 3.625 2 180 0.0
-70 0.055 1 0 0.0
-71 0.469 2 180 0.0
-72 0.192 3 0 0.0
-73 0.012 4 180 0.0
-74 0.069 2 180 0.0
-75 0.048 4 180 0.0
-76 0.012 1 180 0.0
-77 0.29 2 180 0.0
-78 0.007 4 180 0.0
-79 0.2 1 180 0.0
-80 0.25 2 180 0.0
-81 0.18 3 0 0.0
-82 0.424 1 0 0.0
-83 0.459 2 180 0.0
-84 0.058 3 0 0.0
-85 0.154 4 0 0.0
-86 0.769 2 180 0.0
-87 0.031 4 180 0.0
-88 2.154 1 180 0.0
-89 0.647 2 180 0.0
-90 0.089 4 0 0.0
-91 1.046 1 0 0.0
-92 0.303 2 180 0.0
-93 0.033 3 0 0.0
-94 0.107 4 0 0.0
-95 0.828 1 180 0.0
-96 0.485 2 180 0.0
-97 0.301 3 180 0.0
-98 0.008 4 0 0.0
-99 0.688 1 180 0.0
-100 0.297 2 180 0.0
-101 0.059 4 0 0.0
-102 2.4 2 180 0.0
-103 0.661 1 180 0.0
-104 0.218 2 180 0.0
-105 0.401 3 0 0.0
-106 0.129 4 0 0.0
-107 0.211 1 0 0.0
-108 0.444 2 0 0.0
-109 0.267 3 0 0.0
-110 0.007 4 0 0.0
-111 0.666 1 0 0.0
-112 0.246 2 180 0.0
-113 0.16 4 0 0.0
-114 1.5 2 180 0.0
-115 2.325 2 180 0.0
-116 5.375 2 180 0.0
-117 0.143 1 180 0.0
-118 0.244 2 180 0.0
-119 0.219 3 0 0.0
-120 0.025 4 0 0.0
-121 5.0 2 180 0.0
-122 0.69 1 0 0.0
-123 0.204 2 0 0.0
-124 0.74 3 0 0.0
-125 0.047 4 180 0.0
-126 0.306 1 180 0.0
-127 0.221 2 180 0.0
-128 0.333333333 3 0 0.0
-129 0.247 1 180 0.0
-130 0.442 2 0 0.0
-131 0.414 3 0 0.0
-132 0.057 4 0 0.0
-133 0.417 1 0 0.0
-134 0.245 2 0 0.0
-135 0.016 3 0 0.0
-136 0.028 4 0 0.0
-137 3.0 2 180 0.0
-138 3.5 2 180 0.0
-139 1.525 2 180 0.0
-140 6.525 2 180 0.0
-141 1.675 2 180 0.0
-142 0.017 1 180 0.0
-143 0.353 2 180 0.0
-144 0.234 3 0 0.0
-145 0.074 4 0 0.0
-146 0.365 1 0 0.0
-147 0.408 2 0 0.0
-148 0.819 3 0 0.0
-149 0.095 4 180 0.0
-150 0.079 1 0 0.0
-151 0.313 2 180 0.0
-152 0.031 4 0 0.0
-153 0.609 1 180 0.0
-154 0.845 2 180 0.0
-155 0.085 3 180 0.0
-156 0.042 4 0 0.0
-157 0.196 1 180 0.0
-158 0.083 2 0 0.0
-159 0.412 3 180 0.0
-160 0.138 4 0 0.0
-161 10.5 2 180 0.0
-162 1.1 2 180 0.0
-163 1.0 2 180 0.0
-
-Atoms
-
-1 0 1 0.101 10.367 29.903 18.753 0 0 0
-2 0 2 0.2148 9.6081971 30.4339133 19.1560511 0 0 0
-3 0 2 0.2148 10.3127893 29.9718557 17.7468089 0 0 0
-4 0 2 0.2148 11.2230581 30.1465171 19.2304553 0 0 0
-5 0 3 0.0104 10.139 28.458 19.063 0 0 0
-6 0 4 0.1053 10.0578815 27.8839437 18.1399733 0 0 0
-7 0 3 -0.0244 11.32 27.909 19.881 0 0 0
-8 0 5 0.0256 12.161578 28.2321079 19.2682627 0 0 0
-9 0 5 0.0256 11.3068406 28.4799489 20.8094095 0 0 0
-10 0 3 0.3421 11.465 26.413 20.202 0 0 0
-11 0 5 -0.038 12.4447601 26.2387629 20.646761 0 0 0
-12 0 3 -0.4106 10.381 25.97 21.174 0 0 0
-13 0 5 0.098 9.4008932 26.1435106 20.7297213 0 0 0
-14 0 5 0.098 10.4983347 24.9082035 21.3906138 0 0 0
-15 0 5 0.098 10.4662804 26.5405484 22.0988255 0 0 0
-16 0 3 -0.4104 11.411 25.6 18.911 0 0 0
-17 0 5 0.098 12.2236515 25.9077186 18.252968 0 0 0
-18 0 5 0.098 11.5142151 24.5401743 19.143846 0 0 0
-19 0 5 0.098 10.4565229 25.7708032 18.4131056 0 0 0
-20 0 6 0.612300000549 8.825 28.264 19.831 0 0 0
-21 0 7 -0.571300000549 8.609 28.856 20.898 0 0 0
-22 1 1 -0.5163 7.938 27.442 19.282 0 0 0
-23 1 2 0.2936 8.112188 27.0129203 18.3844208 0 0 0
-24 1 3 0.0397 6.67 27.173 19.94 0 0 0
-25 1 8 0.1105 6.4576124 27.949937 20.6744111 0 0 0
-26 1 3 0.056 5.536 27.153 18.905 0 0 0
-27 1 5 -0.0173 5.7610083 26.360864 18.1908634 0 0 0
-28 1 5 -0.0173 4.6149949 26.9120552 19.4358438 0 0 0
-29 1 3 0.0136 5.362 28.483 18.156 0 0 0
-30 1 5 -0.0425 5.0252173 29.2298095 18.874995 0 0 0
-31 1 5 -0.0425 6.3434803 28.7638404 17.7739997 0 0 0
-32 1 6 0.805399998902 4.373 28.407 17.004 0 0 0
-33 1 7 -0.818799997805 3.201 28.052 17.242 0 0 0
-34 1 7 -0.818799997805 4.769 28.715 15.854 0 0 0
-35 1 6 0.5366 6.745 25.834 20.688 0 0 0
-36 1 7 -0.581900001646 7.26 24.832 20.172 0 0 0
-37 2 1 -0.4157 6.262 25.826 21.924 0 0 0
-38 2 2 0.2719 5.8859985 26.666739 22.3385842 0 0 0
-39 2 3 -0.0389 6.251 24.597 22.717 0 0 0
-40 2 8 0.1007 6.8345393 23.8314885 22.2055576 0 0 0
-41 2 3 0.3654 6.835 24.805 24.111 0 0 0
-42 2 8 0.0043 6.7086407 23.8891447 24.6883584 0 0 0
-43 2 3 -0.2438 8.31 25.148 24.024 0 0 0
-44 2 5 0.0642 8.4371258 26.0640615 23.4471378 0 0 0
-45 2 5 0.0642 8.7096883 25.292861 25.0276751 0 0 0
-46 2 5 0.0642 8.8446185 24.3339054 23.5345782 0 0 0
-47 2 9 -0.676099998354 6.134 25.868 24.757 0 0 0
-48 2 10 0.4102 6.497263 26.0036624 25.6352005 0 0 0
-49 2 6 0.597300000549 4.81 24.135 22.868 0 0 0
-50 2 7 -0.567900001646 3.882 24.944 22.86 0 0 0
-51 3 1 -0.4157 4.627 22.826 23.001 0 0 0
-52 3 2 0.2719 5.4239262 22.2055117 22.9994908 0 0 0
-53 3 3 -0.0024 3.301 22.245 23.141 0 0 0
-54 3 8 0.0978 2.5904904 23.0037029 23.4690933 0 0 0
-55 3 3 -0.0343 2.836 21.69 21.793 0 0 0
-56 3 5 0.0295 3.6122523 21.0091682 21.4437154 0 0 0
-57 3 5 0.0295 1.8842852 21.1608645 21.8415253 0 0 0
-58 3 6 0.0118 2.686 22.748 20.738 0 0 0
-59 3 6 -0.1256 3.776 23.144 19.973 0 0 0
-60 3 11 0.133 4.7281356 22.6271827 20.0931566 0 0 0
-61 3 6 -0.1704 3.661 24.194 19.056 0 0 0
-62 3 11 0.143 4.5218755 24.4995216 18.4613148 0 0 0
-63 3 6 -0.1072 2.441 24.85 18.904 0 0 0
-64 3 11 0.1297 2.3487737 25.6700563 18.1918891 0 0 0
-65 3 6 -0.1704 1.339 24.458 19.662 0 0 0
-66 3 11 0.143 0.3814516 24.9657252 19.5461713 0 0 0
-67 3 6 -0.1256 1.467 23.407 20.575 0 0 0
-68 3 11 0.133 0.6086692 23.0938449 21.1693922 0 0 0
-69 3 6 0.597300000549 3.342 21.129 24.166 0 0 0
-70 3 7 -0.567900001646 4.404 20.554 24.413 0 0 0
-71 4 1 -0.2548 2.195 20.816 24.794 0 0 0
-72 4 3 0.0192 0.893 21.496 24.682 0 0 0
-73 4 8 0.0391 0.349422 21.1242394 23.813428 0 0 0
-74 4 8 0.0391 1.0391313 22.5718299 24.5853842 0 0 0
-75 4 3 0.0189 0.234 21.122 25.978 0 0 0
-76 4 5 0.0213 -0.8505723 21.1829188 25.8880507 0 0 0
-77 4 5 0.0213 0.5688803 21.7783279 26.7812374 0 0 0
-78 4 3 -0.007 0.686 19.71 26.216 0 0 0
-79 4 5 0.0253 0.1199255 19.0616843 25.5471611 0 0 0
-80 4 5 0.0253 0.6020643 19.3393435 27.2376008 0 0 0
-81 4 3 -0.0266 2.151 19.74 25.792 0 0 0
-82 4 8 0.0641 2.8356578 19.9799578 26.6054877 0 0 0
-83 4 6 0.589600001098 2.559 18.416 25.16 0 0 0
-84 4 7 -0.574799997805 2.32 18.174 23.964 0 0 0
-85 5 1 -0.4157 3.177 17.567 25.974 0 0 0
-86 5 2 0.2719 3.3841392 17.8404635 26.9239528 0 0 0
-87 5 3 -0.0518 3.592 16.251 25.532 0 0 0
-88 5 8 0.0922 4.4025354 16.3318043 24.8077057 0 0 0
-89 5 3 -0.1102 4.09 15.446 26.736 0 0 0
-90 5 5 0.0457 4.9974869 15.9563527 27.0586559 0 0 0
-91 5 5 0.0457 3.3406507 15.5044929 27.5254012 0 0 0
-92 5 3 0.3531 4.407 13.981 26.443 0 0 0
-93 5 5 -0.0361 3.5377945 13.512059 25.9818309 0 0 0
-94 5 3 -0.4121 5.598 13.881 25.499 0 0 0
-95 5 5 0.1 6.4677684 14.3493506 25.9597053 0 0 0
-96 5 5 0.1 5.8151121 12.8321149 25.2970019 0 0 0
-97 5 5 0.1 5.364706 14.3898659 24.5637301 0 0 0
-98 5 3 -0.4121 4.685 13.244 27.755 0 0 0
-99 5 5 0.1 3.8071411 13.3028068 28.3984322 0 0 0
-100 5 5 0.1 4.9110497 12.1987177 27.5443159 0 0 0
-101 5 5 0.1 5.5351048 13.7047775 28.2580953 0 0 0
-102 5 6 0.597300000549 2.453 15.499 24.859 0 0 0
-103 5 7 -0.567900001646 2.63 14.941 23.782 0 0 0
-104 6 1 -0.5163 1.271 15.511 25.47 0 0 0
-105 6 2 0.2936 1.1313207 15.9674311 26.3600897 0 0 0
-106 6 3 0.0381 0.163 14.754 24.9 0 0 0
-107 6 8 0.088 0.4557765 13.7143264 24.7535077 0 0 0
-108 6 3 -0.0303 -1.038 14.795 25.848 0 0 0
-109 6 5 -0.0122 -0.6813189 14.7063596 26.874168 0 0 0
-110 6 5 -0.0122 -1.5154679 15.7654319 25.7124038 0 0 0
-111 6 6 0.799399998902 -2.043 13.693 25.565 0 0 0
-112 6 7 -0.801399998902 -1.635 12.534 25.462 0 0 0
-113 6 7 -0.801399998902 -3.255 13.989 25.469 0 0 0
-114 6 6 0.5366 -0.227 15.218 23.5 0 0 0
-115 6 7 -0.581900001646 -0.656 14.421 22.674 0 0 0
-116 7 1 -0.4157 -0.084 16.513 23.246 0 0 0
-117 7 2 0.2719 0.2209852 17.1507875 23.9673255 0 0 0
-118 7 3 -0.0875 -0.395 17.055 21.933 0 0 0
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-1644 15 821 823 824
-1645 15 821 823 825
-1646 32 820 819 821
-1647 33 819 821 822
-1648 2 851 853 854
-1649 66 849 848 850
-1650 2 846 848 849
-1651 2 846 848 850
-1652 67 845 843 846
-1653 9 844 843 845
-1654 67 844 843 846
-1655 27 842 840 843
-1656 9 841 840 842
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-1664 32 837 836 838
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-1671 9 858 857 859
-1672 67 858 857 860
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-1677 32 854 853 855
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-1683 4 878 876 879
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-1687 6 875 874 880
-1688 7 874 876 877
-1689 7 874 876 878
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-1693 7 874 880 883
-1694 8 873 871 874
-1695 9 872 871 873
-1696 8 872 871 874
-1697 11 871 874 875
-1698 29 870 869 871
-1699 30 870 869 884
-1700 15 869 871 872
-1701 15 869 871 873
-1702 32 868 867 869
-1703 33 867 869 870
-1704 2 906 908 909
-1705 20 904 902 905
-1706 20 903 902 904
-1707 20 903 902 905
-1708 94 901 899 902
-1709 95 900 899 901
-1710 94 900 899 902
-1711 96 899 902 903
-1712 96 899 902 904
-1713 96 899 902 905
-1714 78 898 896 899
-1715 79 897 896 898
-1716 78 897 896 899
-1717 97 896 899 900
-1718 97 896 899 901
-1719 78 895 893 896
-1720 79 894 893 895
-1721 78 894 893 896
-1722 78 893 896 897
-1723 78 893 896 898
-1724 78 892 890 893
-1725 79 891 890 892
-1726 78 891 890 893
-1727 78 890 893 894
-1728 78 890 893 895
-1729 84 889 888 890
-1730 30 889 888 906
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-1732 85 888 890 892
-1733 32 887 886 888
-1734 33 886 888 889
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-1739 94 923 921 924
-1740 95 922 921 923
-1741 94 922 921 924
-1742 96 921 924 925
-1743 96 921 924 926
-1744 96 921 924 927
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-1746 79 919 918 920
-1747 78 919 918 921
-1748 97 918 921 922
-1749 97 918 921 923
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-1751 79 916 915 917
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-1753 78 915 918 919
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-1779 32 931 930 932
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-1787 94 959 958 961
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-1789 96 958 961 963
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-1793 78 956 955 958
-1794 97 955 958 959
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-1799 78 952 955 956
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-1801 78 951 949 952
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-1804 78 949 952 953
-1805 78 949 952 954
-1806 84 948 947 949
-1807 30 948 947 965
-1808 85 947 949 950
-1809 85 947 949 951
-1810 32 946 945 947
-1811 33 945 947 948
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-1814 88 970 969 971
-1815 30 970 969 972
-1816 32 968 967 969
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-1818 33 967 969 971
-1819 2 991 993 994
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-1821 4 988 987 989
-1822 4 988 987 990
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-1859 53 995 997 998
-1860 53 995 997 999
-1861 32 994 993 995
-1862 33 993 995 996
-
-Dihedrals
-
-1 2 21 20 22 24
-2 1 20 22 24 26
-3 4 20 22 24 26
-4 5 20 22 24 26
-5 6 20 22 24 26
-6 7 20 22 24 35
-7 8 20 22 24 35
-8 9 20 22 24 35
-9 6 20 22 24 35
-10 12 10 7 5 20
-11 13 10 7 5 20
-12 14 10 7 5 20
-13 15 10 7 5 20
-14 3 7 5 20 21
-15 17 7 5 20 22
-16 18 7 5 20 22
-17 19 7 5 20 22
-18 6 7 5 20 22
-19 20 5 7 10 12
-20 21 5 7 10 12
-21 22 5 7 10 12
-22 23 5 7 10 12
-23 20 5 7 10 16
-24 21 5 7 10 16
-25 22 5 7 10 16
-26 23 5 7 10 16
-27 2 5 20 22 24
-28 24 1 5 7 10
-29 25 1 5 7 10
-30 14 1 5 7 10
-31 26 1 5 7 10
-32 3 1 5 20 21
-33 3 1 5 20 22
-34 2 36 35 37 39
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-37 5 35 37 39 41
-38 6 35 37 39 41
-39 7 35 37 39 49
-40 8 35 37 39 49
-41 9 35 37 39 49
-42 6 35 37 39 49
-43 27 29 26 24 35
-44 28 29 26 24 35
-45 14 29 26 24 35
-46 29 29 26 24 35
-47 3 26 24 35 36
-48 17 26 24 35 37
-49 18 26 24 35 37
-50 19 26 24 35 37
-51 6 26 24 35 37
-52 30 26 29 32 33
-53 31 26 29 32 33
-54 30 26 29 32 34
-55 31 26 29 32 34
-56 34 24 26 29 32
-57 35 24 26 29 32
-58 36 24 26 29 32
-59 37 24 26 29 32
-60 2 24 35 37 39
-61 38 22 24 26 29
-62 39 22 24 26 29
-63 14 22 24 26 29
-64 40 22 24 26 29
-65 3 22 24 35 36
-66 41 22 24 35 37
-67 42 22 24 35 37
-68 43 22 24 35 37
-69 6 22 24 35 37
-70 2 50 49 51 53
-71 1 49 51 53 55
-72 4 49 51 53 55
-73 5 49 51 53 55
-74 6 49 51 53 55
-75 7 49 51 53 69
-76 8 49 51 53 69
-77 9 49 51 53 69
-78 6 49 51 53 69
-79 44 47 41 39 49
-80 45 47 41 39 49
-81 46 47 41 39 49
-82 47 47 41 39 49
-83 50 43 41 39 49
-84 51 43 41 39 49
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-86 53 43 41 39 49
-87 3 41 39 49 50
-88 17 41 39 49 51
-89 18 41 39 49 51
-90 19 41 39 49 51
-91 6 41 39 49 51
-92 2 39 49 51 53
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-94 63 37 39 41 43
-95 52 37 39 41 43
-96 64 37 39 41 43
-97 65 37 39 41 47
-98 66 37 39 41 47
-99 46 37 39 41 47
-100 67 37 39 41 47
-101 3 37 39 49 50
-102 41 37 39 49 51
-103 42 37 39 49 51
-104 43 37 39 49 51
-105 6 37 39 49 51
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-111 6 69 71 72 75
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-163 9 83 85 87 102
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-189 6 102 104 106 108
-190 7 102 104 106 114
-191 8 102 104 106 114
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-194 12 92 89 87 102
-195 13 92 89 87 102
-196 14 92 89 87 102
-197 15 92 89 87 102
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-200 18 89 87 102 104
-201 19 89 87 102 104
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-203 20 87 89 92 94
-204 21 87 89 92 94
-205 22 87 89 92 94
-206 23 87 89 92 94
-207 20 87 89 92 98
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-213 25 85 87 89 92
-214 14 85 87 89 92
-215 26 85 87 89 92
-216 3 85 87 102 103
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-220 6 85 87 102 104
-221 2 115 114 116 118
-222 1 114 116 118 120
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-225 6 114 116 118 120
-226 7 114 116 118 130
-227 8 114 116 118 130
-228 9 114 116 118 130
-229 6 114 116 118 130
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-232 84 111 108 106 114
-233 85 111 108 106 114
-234 3 108 106 114 115
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-293 2 150 149 151 153
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-302 12 139 136 134 149
-303 13 139 136 134 149
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-306 3 136 134 149 150
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-311 20 134 136 139 141
-312 21 134 136 139 141
-313 22 134 136 139 141
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-315 20 134 136 139 145
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-319 2 134 149 151 153
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-324 3 132 134 149 150
-325 41 132 134 149 151
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-328 6 132 134 149 151
-329 2 166 165 167 169
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-333 6 165 167 169 171
-334 7 165 167 169 179
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-338 50 161 155 153 165
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-365 2 180 179 181 183
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-398 2 194 193 195 197
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-454 2 214 213 215 217
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-483 27 222 219 217 228
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-495 31 219 222 225 227
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-583 3 242 244 259 260
-584 41 242 244 259 261
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-587 6 242 244 259 261
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-4289 16 945 947 949 951
-4290 1 973 972 974 975
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-4319 11 982 981 987 990
-4320 16 980 978 976 991
-4321 11 980 978 981 982
-4322 10 980 978 981 983
-4323 10 980 978 981 987
-4324 16 979 978 976 991
-4325 11 979 978 981 982
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-4333 10 978 981 987 990
-4334 16 977 976 978 979
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-4341 10 976 978 981 982
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-4344 3 975 974 976 978
-4345 3 975 974 976 991
-4346 16 974 976 978 979
-4347 16 974 976 978 980
-4348 69 1008 1007 1009 1010
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-4350 69 1006 1005 1007 1009
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-4354 69 1003 1005 1007 1008
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-4360 69 1000 1001 1003 1004
-4361 69 1000 1009 1007 1008
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-4364 3 999 997 1000 1009
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-4367 3 998 997 1000 1009
-4368 69 997 1000 1001 1002
-4369 69 997 1000 1009 1010
-4370 16 996 995 997 998
-4371 16 996 995 997 999
-4372 16 996 995 997 1000
-4373 3 996 995 1011 1012
-4374 3 996 995 1011 1013
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-4376 3 994 993 995 997
-4377 3 994 993 995 1011
-4378 16 993 995 997 998
-4379 16 993 995 997 999
-4380 162 20 24 22 23
-4381 162 35 39 37 38
-4382 162 58 65 67 68
-4383 162 63 67 65 66
-4384 162 61 65 63 64
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-4386 162 58 61 59 60
-4387 162 49 53 51 52
-4388 162 83 87 85 86
-4389 162 102 106 104 105
-4390 162 114 118 116 117
-4391 162 130 134 132 133
-4392 162 149 153 151 152
-4393 163 174 177 176 178
-4394 162 165 169 167 168
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-4397 162 203 207 205 206
-4398 162 213 217 215 216
-4399 162 228 232 230 231
-4400 162 240 244 242 243
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-4402 163 290 292 291 293
-4403 163 285 290 288 289
-4404 162 273 277 275 276
-4405 162 297 301 299 300
-4406 162 304 308 306 307
-4407 162 320 324 322 323
-4408 162 346 350 348 349
-4409 162 357 361 359 360
-4410 162 367 371 369 370
-4411 162 389 393 391 392
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-4416 162 428 431 429 430
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-4441 163 647 652 651 653
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-4448 162 689 693 691 692
-4449 162 687 691 689 690
-4450 162 685 689 687 688
-4451 162 684 687 685 686
-4452 162 675 679 677 678
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-4454 163 714 717 716 718
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-4456 162 719 723 721 722
-4457 162 752 756 754 755
-4458 162 790 794 792 793
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-4460 162 786 790 788 789
-4461 162 785 788 786 787
-4462 163 781 785 783 784
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-4464 162 771 775 773 774
-4465 162 795 799 797 798
-4466 163 829 832 831 833
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-4483 162 1000 1003 1001 1002
-4484 162 991 995 993 994
-
diff --git a/moldesign-examples/Untitled.ipynb b/moldesign-examples/Untitled.ipynb
deleted file mode 100644
index 52f5123..0000000
--- a/moldesign-examples/Untitled.ipynb
+++ /dev/null
@@ -1,7374 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": 1,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "OpenMM could not be imported; using remote docker container\n",
-      "PDBFixer could not be imported; using remote docker container\n",
-      "PySCF not installed; using remote docker container\n",
-      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
-     ]
-    }
-   ],
-   "source": [
-    "import moldesign as mdt\n",
-    "import moldesign.units as u"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 2,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "#mdt.configure()\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 3,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "molecule = mdt.from_pdb('1yu8')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 4,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "text/markdown": [
-       "### Molecule: \"1yu8\" (600 atoms)\n",
-       "\n",
-       "HIGH-RESOLUTION CRYSTAL STRUCTURES OF VILLIN HEADPIECE AND MUTANTS WITH REDUCED F-ACTIN BINDING ACTIVITY.\n",
-       "\n",
-       "**Mass**: 8150.00 amu\n",
-       "\n",
-       "**Formula**: C325N85O189S1\n",
-       "\n",
-       "**Charge**: 0.0 elementary_charge\n",
-       "\n",
-       "### Residues\n",
-       "\n",
-       "| chain | protein | dna | rna | unknown | water | solvent |\n",
-       "|-|-|-|-|-|-|-|-|\n",
-       "| X | 64 |  |  |  | 92 |  ||\n",
-       "\n",
-       "### Biopolymer chains\n",
-       "\n",
-       "**X**: PTKLETFPLDVLVNTAAEDLPRGVDPSAKENHLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF"
-      ],
-      "text/plain": [
-       "<1yu8 (Molecule), 600 atoms>"
-      ]
-     },
-     "execution_count": 4,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "molecule\n",
-    "#molecule = mdt.Molecule([res for res in molecule.residues if res.type == 'protein'])"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 5,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "#molecule.draw()\n",
-    "#len(molecule.atoms)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 6,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "import parmed as med"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 7,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Connecting to docker host at unix://var/run/docker.sock... done\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "917bad2768a54b46b62181e79e454360"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "mdmol = mdt.assign_forcefield(molecule)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 8,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "# mdmol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')\n",
-    "parmedmol = med.load_file('/tmp/tmp.prmtop')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 11,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "atom = parmedmol.atoms[0]"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 25,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
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-     ]
-    }
-   ],
-   "source": [
-    "hydrogens = [atom for atom in parmedmol.atoms if atom.atomic_number == 1]\n",
-    "for atom in hydrogens:\n",
-    "    assert len(atom.bond_partners) == 1\n",
-    "#     print atom.nb_idx\n",
-    "    a2 = atom.bond_partners[0]\n",
-    "    bond = atom.bonds[0]\n",
-    "    print bond.type.idx"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 21,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
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-     ]
-    }
-   ],
-   "source": [
-    "for atom in parmedmol.atoms:\n",
-    "    if atom.atomic_number == 1:\n",
-    "        print atom.nb_idx"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 19,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
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-     ]
-    }
-   ],
-   "source": [
-    "for b in parmedmol:\n",
-    "    print b.idx"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 12,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Bonds\r\n",
-      "\r\n",
-      "1 1\r\n",
-      "2 2\r\n",
-      "3 5\r\n",
-      "4 5\r\n",
-      "5 7\r\n",
-      "6 9\r\n",
-      "7 10\r\n",
-      "8 12\r\n",
-      "9 1\r\n",
-      "10 2\r\n",
-      "11 13\r\n",
-      "12 13\r\n",
-      "13 14\r\n",
-      "14 15\r\n",
-      "15 9\r\n",
-      "16 10\r\n",
-      "17 18\r\n",
-      "18 1\r\n",
-      "19 2\r\n",
-      "20 5\r\n",
-      "21 21\r\n",
-      "22 22\r\n",
-      "23 10\r\n",
-      "24 18\r\n",
-      "25 1\r\n",
-      "26 2\r\n",
-      "27 24\r\n",
-      "28 24\r\n",
-      "29 24\r\n",
-      "30 24\r\n",
-      "31 24\r\n",
-      "32 24\r\n",
-      "33 25\r\n",
-      "34 26\r\n",
-      "35 10\r\n",
-      "36 18\r\n",
-      "37 1\r\n",
-      "38 2\r\n",
-      "39 10\r\n",
-      "40 26\r\n",
-      "41 27\r\n",
-      "42 27\r\n",
-      "43 29\r\n",
-      "44 18\r\n",
-      "45 1\r\n",
-      "46 2\r\n",
-      "47 5\r\n",
-      "48 5\r\n",
-      "49 7\r\n",
-      "50 9\r\n",
-      "51 10\r\n",
-      "52 18\r\n",
-      "53 1\r\n",
-      "54 2\r\n",
-      "55 13\r\n",
-      "56 13\r\n",
-      "57 14\r\n",
-      "58 9\r\n",
-      "59 10\r\n",
-      "60 18\r\n",
-      "61 1\r\n",
-      "62 2\r\n",
-      "63 5\r\n",
-      "64 5\r\n",
-      "65 22\r\n",
-      "66 10\r\n",
-      "67 18\r\n",
-      "68 1\r\n",
-      "69 2\r\n",
-      "70 5\r\n",
-      "71 5\r\n",
-      "72 7\r\n",
-      "73 9\r\n",
-      "74 10\r\n",
-      "75 18\r\n",
-      "76 1\r\n",
-      "77 2\r\n",
-      "78 5\r\n",
-      "79 5\r\n",
-      "80 22\r\n",
-      "81 10\r\n",
-      "82 18\r\n",
-      "83 1\r\n",
-      "84 2\r\n",
-      "85 1\r\n",
-      "86 2\r\n",
-      "87 30\r\n",
-      "88 9\r\n",
-      "89 10\r\n",
-      "90 18\r\n",
-      "91 1\r\n",
-      "92 2\r\n",
-      "93 5\r\n",
-      "94 21\r\n",
-      "95 22\r\n",
-      "96 10\r\n",
-      "97 18\r\n",
-      "98 1\r\n",
-      "99 2\r\n",
-      "100 26\r\n",
-      "101 10\r\n",
-      "102 18\r\n",
-      "103 1\r\n",
-      "104 2\r\n",
-      "105 26\r\n",
-      "106 10\r\n",
-      "107 18\r\n",
-      "108 1\r\n",
-      "109 2\r\n",
-      "110 13\r\n",
-      "111 13\r\n",
-      "112 14\r\n",
-      "113 15\r\n",
-      "114 9\r\n",
-      "115 10\r\n",
-      "116 18\r\n",
-      "117 1\r\n",
-      "118 2\r\n",
-      "119 13\r\n",
-      "120 13\r\n",
-      "121 14\r\n",
-      "122 9\r\n",
-      "123 10\r\n",
-      "124 18\r\n",
-      "125 1\r\n",
-      "126 2\r\n",
-      "127 5\r\n",
-      "128 5\r\n",
-      "129 7\r\n",
-      "130 9\r\n",
-      "131 10\r\n",
-      "132 18\r\n",
-      "133 1\r\n",
-      "134 2\r\n",
-      "135 10\r\n",
-      "136 26\r\n",
-      "137 27\r\n",
-      "138 27\r\n",
-      "139 29\r\n",
-      "140 18\r\n",
-      "141 1\r\n",
-      "142 2\r\n",
-      "143 32\r\n",
-      "144 32\r\n",
-      "145 32\r\n",
-      "146 34\r\n",
-      "147 36\r\n",
-      "148 36\r\n",
-      "149 37\r\n",
-      "150 10\r\n",
-      "151 18\r\n",
-      "152 1\r\n",
-      "153 2\r\n",
-      "154 10\r\n",
-      "155 18\r\n",
-      "156 1\r\n",
-      "157 2\r\n",
-      "158 5\r\n",
-      "159 5\r\n",
-      "160 22\r\n",
-      "161 10\r\n",
-      "162 18\r\n",
-      "163 1\r\n",
-      "164 2\r\n",
-      "165 13\r\n",
-      "166 13\r\n",
-      "167 14\r\n",
-      "168 9\r\n",
-      "169 10\r\n",
-      "170 18\r\n",
-      "171 1\r\n",
-      "172 2\r\n",
-      "173 10\r\n",
-      "174 26\r\n",
-      "175 27\r\n",
-      "176 27\r\n",
-      "177 29\r\n",
-      "178 18\r\n",
-      "179 1\r\n",
-      "180 2\r\n",
-      "181 39\r\n",
-      "182 9\r\n",
-      "183 10\r\n",
-      "184 18\r\n",
-      "185 1\r\n",
-      "186 2\r\n",
-      "187 26\r\n",
-      "188 10\r\n",
-      "189 18\r\n",
-      "190 1\r\n",
-      "191 2\r\n",
-      "192 41\r\n",
-      "193 36\r\n",
-      "194 36\r\n",
-      "195 36\r\n",
-      "196 37\r\n",
-      "197 10\r\n",
-      "198 18\r\n",
-      "199 1\r\n",
-      "200 2\r\n",
-      "201 13\r\n",
-      "202 13\r\n",
-      "203 14\r\n",
-      "204 15\r\n",
-      "205 9\r\n",
-      "206 10\r\n",
-      "207 18\r\n",
-      "208 1\r\n",
-      "209 2\r\n",
-      "210 1\r\n",
-      "211 2\r\n",
-      "212 30\r\n",
-      "213 9\r\n",
-      "214 10\r\n",
-      "215 18\r\n",
-      "216 1\r\n",
-      "217 2\r\n",
-      "218 44\r\n",
-      "219 46\r\n",
-      "220 47\r\n",
-      "221 48\r\n",
-      "222 49\r\n",
-      "223 50\r\n",
-      "224 26\r\n",
-      "225 10\r\n",
-      "226 18\r\n",
-      "227 1\r\n",
-      "228 2\r\n",
-      "229 5\r\n",
-      "230 5\r\n",
-      "231 7\r\n",
-      "232 9\r\n",
-      "233 10\r\n",
-      "234 18\r\n",
-      "235 1\r\n",
-      "236 2\r\n",
-      "237 39\r\n",
-      "238 9\r\n",
-      "239 10\r\n",
-      "240 18\r\n",
-      "241 1\r\n",
-      "242 2\r\n",
-      "243 13\r\n",
-      "244 13\r\n",
-      "245 14\r\n",
-      "246 9\r\n",
-      "247 10\r\n",
-      "248 18\r\n",
-      "249 1\r\n",
-      "250 2\r\n",
-      "251 13\r\n",
-      "252 13\r\n",
-      "253 14\r\n",
-      "254 15\r\n",
-      "255 9\r\n",
-      "256 10\r\n",
-      "257 18\r\n",
-      "258 1\r\n",
-      "259 2\r\n",
-      "260 13\r\n",
-      "261 13\r\n",
-      "262 14\r\n",
-      "263 9\r\n",
-      "264 10\r\n",
-      "265 18\r\n",
-      "266 1\r\n",
-      "267 2\r\n",
-      "268 24\r\n",
-      "269 24\r\n",
-      "270 24\r\n",
-      "271 24\r\n",
-      "272 24\r\n",
-      "273 24\r\n",
-      "274 25\r\n",
-      "275 26\r\n",
-      "276 10\r\n",
-      "277 18\r\n",
-      "278 1\r\n",
-      "279 2\r\n",
-      "280 41\r\n",
-      "281 36\r\n",
-      "282 36\r\n",
-      "283 36\r\n",
-      "284 37\r\n",
-      "285 10\r\n",
-      "286 18\r\n",
-      "287 1\r\n",
-      "288 2\r\n",
-      "289 26\r\n",
-      "290 10\r\n",
-      "291 18\r\n",
-      "292 1\r\n",
-      "293 2\r\n",
-      "294 5\r\n",
-      "295 5\r\n",
-      "296 22\r\n",
-      "297 10\r\n",
-      "298 18\r\n",
-      "299 1\r\n",
-      "300 2\r\n",
-      "301 24\r\n",
-      "302 24\r\n",
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-      "\r\n",
-      "\n"
-     ]
-    }
-   ],
-   "source": [
-    "datalines2 = \"Bonds\\r\\n\\r\\n\"\n",
-    "for index,bond in enumerate(mdmol.bonds):\n",
-    "    datalines2 += \"{0} {1}\\r\\n\".format(index+1, parmedmol.bonds[index].type.idx+1)\n",
-    "\n",
-    "datalines2 += \"\\r\\n\"\n",
-    "print datalines2"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 13,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "0.101\n",
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-      "0.34\n",
-      "0.34\n",
-      "0.734099998354\n",
-      "-0.589399998902\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0252\n",
-      "0.0698\n",
-      "0.0698\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0518\n",
-      "0.0922\n",
-      "-0.1102\n",
-      "0.0457\n",
-      "0.0457\n",
-      "0.3531\n",
-      "-0.0361\n",
-      "-0.4121\n",
-      "0.1\n",
-      "0.1\n",
-      "0.1\n",
-      "-0.4121\n",
-      "0.1\n",
-      "0.1\n",
-      "0.1\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.3821\n",
-      "0.2681\n",
-      "-0.1825\n",
-      "0.1098\n",
-      "-0.0959\n",
-      "0.0443\n",
-      "0.0443\n",
-      "0.0552\n",
-      "-0.13\n",
-      "0.1408\n",
-      "-0.1847\n",
-      "0.1461\n",
-      "-0.0944\n",
-      "0.128\n",
-      "-0.1847\n",
-      "0.1461\n",
-      "-0.13\n",
-      "0.1408\n",
-      "0.766\n",
-      "-0.802600001098\n",
-      "-0.802600001098\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n"
-     ]
-    }
-   ],
-   "source": [
-    "for atom in parmedmol.atoms:\n",
-    "    print atom.charge"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 31,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "0.101\n",
-      "0.2148\n",
-      "0.2148\n",
-      "0.2148\n",
-      "0.0104\n",
-      "0.1053\n",
-      "-0.0244\n",
-      "0.0256\n",
-      "0.0256\n",
-      "0.3421\n",
-      "-0.038\n",
-      "-0.4106\n",
-      "0.098\n",
-      "0.098\n",
-      "0.098\n",
-      "-0.4104\n",
-      "0.098\n",
-      "0.098\n",
-      "0.098\n",
-      "0.612300000549\n",
-      "-0.571300000549\n",
-      "-0.5163\n",
-      "0.2936\n",
-      "0.0397\n",
-      "0.1105\n",
-      "0.056\n",
-      "-0.0173\n",
-      "-0.0173\n",
-      "0.0136\n",
-      "-0.0425\n",
-      "-0.0425\n",
-      "0.805399998902\n",
-      "-0.818799997805\n",
-      "-0.818799997805\n",
-      "0.5366\n",
-      "-0.581900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0389\n",
-      "0.1007\n",
-      "0.3654\n",
-      "0.0043\n",
-      "-0.2438\n",
-      "0.0642\n",
-      "0.0642\n",
-      "0.0642\n",
-      "-0.676099998354\n",
-      "0.4102\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0024\n",
-      "0.0978\n",
-      "-0.0343\n",
-      "0.0295\n",
-      "0.0295\n",
-      "0.0118\n",
-      "-0.1256\n",
-      "0.133\n",
-      "-0.1704\n",
-      "0.143\n",
-      "-0.1072\n",
-      "0.1297\n",
-      "-0.1704\n",
-      "0.143\n",
-      "-0.1256\n",
-      "0.133\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.2548\n",
-      "0.0192\n",
-      "0.0391\n",
-      "0.0391\n",
-      "0.0189\n",
-      "0.0213\n",
-      "0.0213\n",
-      "-0.007\n",
-      "0.0253\n",
-      "0.0253\n",
-      "-0.0266\n",
-      "0.0641\n",
-      "0.589600001098\n",
-      "-0.574799997805\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0518\n",
-      "0.0922\n",
-      "-0.1102\n",
-      "0.0457\n",
-      "0.0457\n",
-      "0.3531\n",
-      "-0.0361\n",
-      "-0.4121\n",
-      "0.1\n",
-      "0.1\n",
-      "0.1\n",
-      "-0.4121\n",
-      "0.1\n",
-      "0.1\n",
-      "0.1\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.5163\n",
-      "0.2936\n",
-      "0.0381\n",
-      "0.088\n",
-      "-0.0303\n",
-      "-0.0122\n",
-      "-0.0122\n",
-      "0.799399998902\n",
-      "-0.801399998902\n",
-      "-0.801399998902\n",
-      "0.5366\n",
-      "-0.581900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0875\n",
-      "0.0969\n",
-      "0.2985\n",
-      "-0.0297\n",
-      "-0.3192\n",
-      "0.0791\n",
-      "0.0791\n",
-      "0.0791\n",
-      "-0.3192\n",
-      "0.0791\n",
-      "0.0791\n",
-      "0.0791\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0518\n",
-      "0.0922\n",
-      "-0.1102\n",
-      "0.0457\n",
-      "0.0457\n",
-      "0.3531\n",
-      "-0.0361\n",
-      "-0.4121\n",
-      "0.1\n",
-      "0.1\n",
-      "0.1\n",
-      "-0.4121\n",
-      "0.1\n",
-      "0.1\n",
-      "0.1\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0875\n",
-      "0.0969\n",
-      "0.2985\n",
-      "-0.0297\n",
-      "-0.3192\n",
-      "0.0791\n",
-      "0.0791\n",
-      "0.0791\n",
-      "-0.3192\n",
-      "0.0791\n",
-      "0.0791\n",
-      "0.0791\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "0.0143\n",
-      "0.1048\n",
-      "-0.2041\n",
-      "0.0797\n",
-      "0.0797\n",
-      "0.713\n",
-      "-0.593099998354\n",
-      "-0.919099998354\n",
-      "0.4196\n",
-      "0.4196\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0389\n",
-      "0.1007\n",
-      "0.3654\n",
-      "0.0043\n",
-      "-0.2438\n",
-      "0.0642\n",
-      "0.0642\n",
-      "0.0642\n",
-      "-0.676099998354\n",
-      "0.4102\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "0.0337\n",
-      "0.0823\n",
-      "-0.1825\n",
-      "0.0603\n",
-      "0.0603\n",
-      "0.0603\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "0.0337\n",
-      "0.0823\n",
-      "-0.1825\n",
-      "0.0603\n",
-      "0.0603\n",
-      "0.0603\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.5163\n",
-      "0.2936\n",
-      "0.0397\n",
-      "0.1105\n",
-      "0.056\n",
-      "-0.0173\n",
-      "-0.0173\n",
-      "0.0136\n",
-      "-0.0425\n",
-      "-0.0425\n",
-      "0.805399998902\n",
-      "-0.818799997805\n",
-      "-0.818799997805\n",
-      "0.5366\n",
-      "-0.581900001646\n",
-      "-0.5163\n",
-      "0.2936\n",
-      "0.0381\n",
-      "0.088\n",
-      "-0.0303\n",
-      "-0.0122\n",
-      "-0.0122\n",
-      "0.799399998902\n",
-      "-0.801399998902\n",
-      "-0.801399998902\n",
-      "0.5366\n",
-      "-0.581900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0518\n",
-      "0.0922\n",
-      "-0.1102\n",
-      "0.0457\n",
-      "0.0457\n",
-      "0.3531\n",
-      "-0.0361\n",
-      "-0.4121\n",
-      "0.1\n",
-      "0.1\n",
-      "0.1\n",
-      "-0.4121\n",
-      "0.1\n",
-      "0.1\n",
-      "0.1\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.2548\n",
-      "0.0192\n",
-      "0.0391\n",
-      "0.0391\n",
-      "0.0189\n",
-      "0.0213\n",
-      "0.0213\n",
-      "-0.007\n",
-      "0.0253\n",
-      "0.0253\n",
-      "-0.0266\n",
-      "0.0641\n",
-      "0.589600001098\n",
-      "-0.574799997805\n",
-      "-0.3479\n",
-      "0.2747\n",
-      "-0.2637\n",
-      "0.156\n",
-      "-0.0007\n",
-      "0.0327\n",
-      "0.0327\n",
-      "0.039\n",
-      "0.0285\n",
-      "0.0285\n",
-      "0.0486\n",
-      "0.0687\n",
-      "0.0687\n",
-      "-0.5295\n",
-      "0.3456\n",
-      "0.807600001098\n",
-      "-0.862699999451\n",
-      "0.4478\n",
-      "0.4478\n",
-      "-0.862699999451\n",
-      "0.4478\n",
-      "0.4478\n",
-      "0.734099998354\n",
-      "-0.589399998902\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0252\n",
-      "0.0698\n",
-      "0.0698\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.4157\n",
-      "0.2719\n",
-      "-0.0875\n",
-      "0.0969\n",
-      "0.2985\n",
-      "-0.0297\n",
-      "-0.3192\n",
-      "0.0791\n",
-      "0.0791\n",
-      "0.0791\n",
-      "-0.3192\n",
-      "0.0791\n",
-      "0.0791\n",
-      "0.0791\n",
-      "0.597300000549\n",
-      "-0.567900001646\n",
-      "-0.5163\n",
-      "0.2936\n",
-      "0.0381\n",
-      "0.088\n",
-      "-0.0303\n",
-      "-0.0122\n",
-      "-0.0122\n",
-      "0.799399998902\n",
-      "-0.801399998902\n",
-      "-0.801399998902\n",
-      "0.5366\n",
-      "-0.581900001646\n",
-      "-0.2548\n",
-      "0.0192\n",
-      "0.0391\n",
-      "0.0391\n",
-      "0.0189\n",
-      "0.0213\n",
-      "0.0213\n",
-      "-0.007\n",
-      "0.0253\n",
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-      "0.1461\n",
-      "-0.13\n",
-      "0.1408\n",
-      "0.766\n",
-      "-0.802600001098\n",
-      "-0.802600001098\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n",
-      "-0.834\n",
-      "0.417\n",
-      "0.417\n"
-     ]
-    }
-   ],
-   "source": [
-    "for atom in mdmol.atoms:\n",
-    "    print parmedmol.atoms[atom.index].charge"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 34,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "ename": "TypeError",
-     "evalue": "'instancemethod' object is not iterable",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mTypeError\u001b[0m                                 Traceback (most recent call last)",
-      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0;32mfor\u001b[0m \u001b[0mdi\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mmdmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mangle\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      2\u001b[0m     \u001b[0;32mprint\u001b[0m \u001b[0mdi\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;31mTypeError\u001b[0m: 'instancemethod' object is not iterable"
-     ]
-    }
-   ],
-   "source": [
-    "for di in mdmol.angle:\n",
-    "    print di"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 10,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "import tempfile\n",
-    "import shutil\n",
-    "import os"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 11,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "\n",
-    "\n",
-    "# In order to simluate using LAMMPS, we need:\n",
-    "#   get molecule from pdb, cif, or name\n",
-    "#   assign forcefields\n",
-    "#   load parmed structure\n",
-    "\n",
-    "\n",
-    "# LAMMPS UNITS:\n",
-    "# For style real, these are the units:\n",
-    "\n",
-    "# mass = grams/mole\n",
-    "# distance = Angstroms\n",
-    "# time = femtoseconds\n",
-    "# energy = Kcal/mole\n",
-    "# velocity = Angstroms/femtosecond\n",
-    "# force = Kcal/mole-Angstrom\n",
-    "# torque = Kcal/mole\n",
-    "# temperature = Kelvin\n",
-    "# pressure = atmospheres\n",
-    "# dynamic viscosity = Poise\n",
-    "# charge = multiple of electron charge (1.0 is a proton)\n",
-    "# dipole = charge*Angstroms\n",
-    "# electric field = volts/Angstrom\n",
-    "# density = gram/cm^dim\n",
-    "\n",
-    "# See http://parmed.github.io/ParmEd/html/index.html for ParmEd units\n",
-    "\n",
-    "def formatLammpsData(lammps_data):\n",
-    "    predictable_filename = 'data.lammps_molecule'\n",
-    "    path = os.path.join(tmpdir, predictable_filename)\n",
-    "\n",
-    "    with open(path, \"w\") as lammps_data:\n",
-    "\n",
-    "        # print description\n",
-    "        lammps_data.write(\"LAMMPS Description\\r\\n\\r\\n\")\n",
-    "        lammps_data.write(\"{0} atoms\\r\\n\" .format(len(parmedmol.atoms)))\n",
-    "        lammps_data.write(\"{0} bonds\\r\\n\" .format(len(parmedmol.bonds)))\n",
-    "        lammps_data.write(\"{0} angles\\r\\n\" .format(len(parmedmol.angles)))\n",
-    "        lammps_data.write(\"{0} dihedrals\\r\\n\" .format(len(parmedmol.dihedrals)))\n",
-    "        lammps_data.write(\"{0} impropers\\r\\n\" .format(len(parmedmol.impropers)))\n",
-    "\n",
-    "        lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "        max_idx = 0\n",
-    "        for nonbond_idx in parmedmol.LJ_types.itervalues():\n",
-    "            if(nonbond_idx > max_idx):\n",
-    "                max_idx = nonbond_idx\n",
-    "\n",
-    "        lammps_data.write(\"{0} atom types\\r\\n\" .format(max_idx))\n",
-    "        lammps_data.write(\"{0} bond types\\r\\n\" .format(len(parmedmol.bond_types)))\n",
-    "        lammps_data.write(\"{0} angle types\\r\\n\" .format(len(parmedmol.angle_types)))\n",
-    "        lammps_data.write(\"{0} dihedral types\\r\\n\" .format(len(parmedmol.dihedral_types)))\n",
-    "        lammps_data.write(\"{0} improper types\\r\\n\" .format(len(parmedmol.improper_types)))\n",
-    "\n",
-    "        lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "        # box size\n",
-    "        # calculate lo and hi points\n",
-    "        xlo = xhi = ylo = yhi = zlo = zhi = None\n",
-    "        for atom in mdmol.atoms:\n",
-    "            if xlo == None:\n",
-    "                xlo = atom.x.value_in(u.angstrom)\n",
-    "                xhi = atom.x.value_in(u.angstrom)\n",
-    "                ylo = atom.y.value_in(u.angstrom)\n",
-    "                yhi = atom.y.value_in(u.angstrom)\n",
-    "                zlo = atom.z.value_in(u.angstrom)\n",
-    "                zhi = atom.z.value_in(u.angstrom)\n",
-    "            else:\n",
-    "                xlo = min(xlo, atom.x.value_in(u.angstrom))\n",
-    "                xhi = max(xhi, atom.x.value_in(u.angstrom))\n",
-    "                ylo = min(ylo, atom.y.value_in(u.angstrom))\n",
-    "                yhi = max(yhi, atom.y.value_in(u.angstrom))\n",
-    "                zlo = min(zlo, atom.z.value_in(u.angstrom))\n",
-    "                zhi = max(zhi, atom.z.value_in(u.angstrom))\n",
-    "\n",
-    "        lammps_data.write(\"{0} {1} xlo xhi\\r\\n\" .format(xlo, xhi))\n",
-    "        lammps_data.write(\"{0} {1} ylo yhi\\r\\n\" .format(ylo, yhi))\n",
-    "        lammps_data.write(\"{0} {1} zlo zhi\\r\\n\" .format(zlo, zhi))\n",
-    "\n",
-    "        lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "        # print masses -- Number of atom types\n",
-    "        lammps_data.write(\"Masses\\r\\n\\r\\n\")\n",
-    "        for i in range(1, max_idx+1):\n",
-    "            for atom in parmedmol.atoms:\n",
-    "                if atom.nb_idx == i:\n",
-    "                    lammps_data.write(\"{0} {1}\\r\\n\" .format(i, atom.mass))\n",
-    "                    break\n",
-    "\n",
-    "        lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # Pair Coeffs -- Number of atom types\n",
-    "        lammps_data.write(\"Pair Coeffs\\r\\n\\r\\n\")\n",
-    "        for i in range(1, max_idx+1):\n",
-    "            for atom in parmedmol.atoms:\n",
-    "                if atom.nb_idx == i:\n",
-    "                    lammps_data.write(\"{0} {1} {2} {3} {4}\\r\\n\" .format(i, atom.epsilon, atom.sigma, \n",
-    "                                                                        atom.epsilon_14, atom.sigma_14))\n",
-    "                    break\n",
-    "\n",
-    "        lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # Bond Coeffs - Harmonic\n",
-    "        if parmedmol.bond_types:\n",
-    "            lammps_data.write(\"Bond Coeffs\\r\\n\\r\\n\")\n",
-    "            for bt in parmedmol.bond_types:\n",
-    "                lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(bt.idx+1, bt.k, bt.req))\n",
-    "\n",
-    "            lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # Angle Coeffs - Harmonic\n",
-    "        if parmedmol.angle_types:\n",
-    "            lammps_data.write(\"Angle Coeffs\\r\\n\\r\\n\")\n",
-    "            for at in parmedmol.angle_types:\n",
-    "                lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(at.idx+1, at.k, at.theteq))\n",
-    "\n",
-    "            lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # Dihedral Coeffs - Charmm\n",
-    "        if parmedmol.dihedral_types:\n",
-    "            lammps_data.write(\"Dihedral Coeffs\\r\\n\\r\\n\")\n",
-    "            for dt in parmedmol.dihedral_types:\n",
-    "                lammps_data.write(\"{0} {1} {2} {3} {4}\\r\\n\" .format(dt.idx+1, dt.phi_k, dt.per, \n",
-    "                    (180 if dt.phase >= 180 else 0), \n",
-    "                    (1.0 if dt.scnb == 1.0 else 0.0)))\n",
-    "\n",
-    "            lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # Improper Coeffs - Harmonic\n",
-    "        if parmedmol.improper_types:\n",
-    "            lammps_data.write(\"Improper Coeffs\\r\\n\\r\\n\")\n",
-    "            for it in parmedmol.improper_types:\n",
-    "                print\n",
-    "                lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(it.idx+1, it.psi_k, it.psi_eq))\n",
-    "\n",
-    "            lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # print atoms\n",
-    "        lammps_data.write(\"Atoms\\r\\n\\r\\n\")\n",
-    "        for atom in parmedmol.atoms:\n",
-    "            lammps_data.write(\"{0} {1} {2} {3} \" .format(atom.idx+1, atom.residue.idx, atom.nb_idx, atom.charge))\n",
-    "            if not mdmol.positions.any():        \n",
-    "                lammps_data.write(\"{0} {1} {2} \" .format(0.00, 0.00, 0.00))        \n",
-    "            else:\n",
-    "                pos = mdmol.positions[atom.idx]\n",
-    "                lammps_data.write(\"{0} {1} {2} \" .format(pos[0].value_in(u.angstrom), pos[1].value_in(u.angstrom), \n",
-    "                    pos[2].value_in(u.angstrom)))\n",
-    "            lammps_data.write(\"{0} {1} {2}\\r\\n\" .format(0, 0, 0)) # nx, ny, nz not defined    \n",
-    "\n",
-    "        lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # print velocities\n",
-    "        lammps_data.write(\"Velocities\\r\\n\\r\\n\")\n",
-    "        for atom in mdmol.atoms:\n",
-    "            xvel = atom.vx.value_in(u.angstrom/u.fs)\n",
-    "            yvel = atom.vy.value_in(u.angstrom/u.fs)\n",
-    "            zvel = atom.vz.value_in(u.angstrom/u.fs)\n",
-    "            lammps_data.write(\"{0} {1} {2} {3}\\r\\n\" .format(atom.index+1, xvel, yvel, zvel))\n",
-    "\n",
-    "        lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # print bonds\n",
-    "        lammps_data.write(\"Bonds\\r\\n\\r\\n\")\n",
-    "        for idx, bond in enumerate(parmedmol.bonds):\n",
-    "            lammps_data.write(\"{0} {1} {2} {3}\\r\\n\" .format(idx+1, bond.type.idx+1, \n",
-    "              bond.atom1.idx+1, bond.atom2.idx+1))\n",
-    "\n",
-    "        lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # print angles\n",
-    "        lammps_data.write(\"Angles\\r\\n\\r\\n\")\n",
-    "        for idx, angle in enumerate(parmedmol.angles):\n",
-    "            lammps_data.write(\"{0} {1} {2} {3} {4}\\r\\n\" .format(idx+1, angle.type.idx+1,\n",
-    "              angle.atom1.idx+1, \n",
-    "              angle.atom2.idx+1, angle.atom3.idx+1))\n",
-    "\n",
-    "        lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # print dihedrals\n",
-    "        if parmedmol.dihedrals:\n",
-    "            lammps_data.write(\"Dihedrals\\r\\n\\r\\n\")\n",
-    "            for idx, di in enumerate(parmedmol.dihedrals):\n",
-    "                lammps_data.write(\"{0} {1} {2} {3} {4} {5}\\r\\n\" .format(idx+1, di.type.idx+1, \n",
-    "                  di.atom1.idx+1, di.atom2.idx+1, \n",
-    "                  di.atom3.idx+1, di.atom4.idx+1))\n",
-    "\n",
-    "            lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "\n",
-    "        # print impropers\n",
-    "        if parmedmol.impropers:\n",
-    "            lammps_data.write(\"Impropers\\r\\n\\r\\n\")\n",
-    "            for im in parmedmol.impropers:\n",
-    "                lammps_data.write(\"{0} {1} {2} {3} {4} {5}\\r\\n\" .format(im.idx+1, im.type.idx+1, \n",
-    "                  im.atom1.idx+1, im.atom2.idx+1, \n",
-    "                  im.atom3.idx+1, im.atom4.idx+1))\n",
-    "\n",
-    "            lammps_data.write(\"\\r\\n\")\n",
-    "\n",
-    "    \n",
-    "    #lammps_data.close()\n",
-    "    return path"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 12,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmp3_KGDy/data.lammps_molecule\n"
-     ]
-    }
-   ],
-   "source": [
-    "tmpdir = tempfile.mkdtemp()\n",
-    "saved_umask = os.umask(0077)\n",
-    "path = formatLammpsData(tmpdir)\n",
-    "print path"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 27,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "import sys\n",
-    "def prepareLammps(dataPath):\n",
-    "    L.command(\"units real\")\n",
-    "    L.command(\"atom_style full\")\n",
-    "    L.command(\"pair_style lj/charmm/coul/long 8.0 10.0 10.0\")\n",
-    "    L.command(\"bond_style harmonic\")\n",
-    "    L.command(\"angle_style harmonic\")\n",
-    "    L.command(\"dihedral_style charmm\")\n",
-    "    L.command(\"improper_style harmonic\")\n",
-    "    L.command(\"kspace_style pppm 0.0001\")\n",
-    "    L.command(\"read_data \" + dataPath)\n",
-    "\n",
-    "def calculateEnergy(timeStep, outputFreq):\n",
-    "    #L.command(\"timestep \" + str(round(timeStep,1)))\n",
-    "    L.command(\"thermo_style custom step temp pe etotal\")\n",
-    "    #L.command(\"thermo \" + str(outputFreq))\n",
-    "\n",
-    "def groupWater(parmedmol):\n",
-    "    min_index = sys.maxint;\n",
-    "    max_index = 0;\n",
-    "    for res in parmedmol.residues:\n",
-    "        if res.name == 'WAT':\n",
-    "            if res.idx < min_index:\n",
-    "                min_index = res.idx\n",
-    "            elif res.idx > max_index:\n",
-    "                max_index = res.idx\n",
-    "\n",
-    "    water_group = \"\"\n",
-    "    if(min_index != sys.maxint):\n",
-    "        water_group = \"group water molecule <> {0} {1}\" .format(min_index, max_index)\n",
-    "    print water_group\n",
-    "    return water_group\n",
-    "            \n",
-    "def groupHydrogens():\n",
-    "    groupCommand = \"group hbonds type\"\n",
-    "    for nonbond_name, nonbond_idx in parmedmol.LJ_types.iteritems():\n",
-    "        if(nonbond_name[0] == 'H'):\n",
-    "            groupCommand = groupCommand + \" \" + str(nonbond_idx)\n",
-    "    print groupCommand\n",
-    "    L.command(groupCommand)\n",
-    "    \n",
-    "    \n",
-    "def setupNvt(timeStep, temp, damp, outputFreq, shakeHbonds, shakeWater):\n",
-    "    #L.command(\"neigh_modify delay 5\")\n",
-    "    L.command(\"timestep \" + str(round(timeStep,1)))\n",
-    "    L.command(\"thermo_style custom step temp pe etotal\")\n",
-    "    L.command(\"thermo \" + str(outputFreq))\n",
-    "    nvt_command = \"fix 1 all nvt temp {0} {1} {2}\" .format(round(temp,1), round(temp,1), round(damp, 3))\n",
-    "    L.command(nvt_command)\n",
-    "    if(shakeHbonds):\n",
-    "        groupHydrogens()\n",
-    "        shake_command = \"fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31\"\n",
-    "        L.command(shake_command)\n",
-    "    if(shakeWater):\n",
-    "        groupWater(parmedmol)\n",
-    "        shake_command = \"fix 2 water rattle 0.0001 20 0 t 5 6 m 1.0 a 31\"\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 14,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "from lammps import lammps, PyLammps"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 15,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n"
-     ]
-    }
-   ],
-   "source": [
-    "lmp = lammps()\n",
-    "L = PyLammps(ptr=lmp)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 16,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "prepareLammps(path)\n",
-    "# securely remove path\n",
-    "os.remove(path)\n",
-    "os.umask(saved_umask)\n",
-    "os.rmdir(tmpdir)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 17,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Before Evaluation\n",
-      "(8.877, 11.103, 14.169)\n",
-      "(0.0, 0.0, 0.0)\n",
-      "(0.0, 0.0, 0.0)\n"
-     ]
-    }
-   ],
-   "source": [
-    "print \"Before Evaluation\"\n",
-    "print L.atoms[1012].position\n",
-    "print L.atoms[1012].velocity\n",
-    "print L.atoms[1012].force"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 18,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "-4179.44402414\n",
-      "(8.877, 11.103, 14.169)\n",
-      "(0.0, 0.0, 0.0)\n",
-      "(-7.6358182133318175, -7.891001958914227, 45.069846815993344)\n"
-     ]
-    }
-   ],
-   "source": [
-    "calculateEnergy(1.0, 10)\n",
-    "L.run(0)\n",
-    "print L.eval(\"pe\")\n",
-    "print L.atoms[1012].position\n",
-    "print L.atoms[1012].velocity\n",
-    "print L.atoms[1012].force"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 28,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n"
-     ]
-    }
-   ],
-   "source": [
-    "del L\n",
-    "del lmp\n",
-    "\n",
-    "lmp = lammps()\n",
-    "L = PyLammps(ptr=lmp)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 29,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpbg5wza/data.lammps_molecule\n"
-     ]
-    }
-   ],
-   "source": [
-    "tmpdir = tempfile.mkdtemp()\n",
-    "saved_umask = os.umask(0077)\n",
-    "path = formatLammpsData(tmpdir)\n",
-    "print path"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 30,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "prepareLammps(path)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 31,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Before Simulation\n",
-      "(8.877, 11.103, 14.169)\n",
-      "(0.0, 0.0, 0.0)\n",
-      "(-6.5485793318729835, 0.5782968656073978, -2.892721297436873)\n"
-     ]
-    }
-   ],
-   "source": [
-    "print \"Before Simulation\"\n",
-    "print L.atoms[1012].position\n",
-    "print L.atoms[1012].velocity\n",
-    "print L.atoms[1012].force"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 32,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "group hbonds type 4 16 10 5 11 2 8 13 12\n",
-      "group water molecule <> 64 155\n"
-     ]
-    }
-   ],
-   "source": [
-    "setupNvt(1.0, 300, 100, 10, True, True)\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 33,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "After Simulation\n"
-     ]
-    }
-   ],
-   "source": [
-    "print \"After Simulation\""
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 34,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "After Simulation\n",
-      "(8.876900161676868, 11.102896825149394, 14.169589288247082)\n",
-      "(-0.00019496947472768806, -0.0001982679397806109, 0.0011663080156146405)\n",
-      "(-7.275249211462906, -7.272328723352757, 44.12820576735664)\n",
-      "After Simulation\n",
-      "(8.876610056261773, 11.10260345925065, 14.171332644677682)\n",
-      "(-0.0003714975519676922, -0.00036500752370294314, 0.0022845552896079164)\n",
-      "(-6.2225801876340325, -5.476885762588146, 41.3768781366258)\n",
-      "After Simulation\n",
-      "(8.876157157834253, 11.102166801515972, 14.174158452565539)\n",
-      "(-0.0005125277443288929, -0.00047188330572354314, 0.0033103521823708566)\n",
-      "(-4.555373472526066, -2.6893414719358226, 37.02534049327575)\n",
-      "After Simulation\n",
-      "(8.875584989318384, 11.101659682092855, 14.177953423027091)\n",
-      "(-0.0006037668096195482, -0.0004964839119661799, 0.0042063897661574505)\n",
-      "(-2.408551547914565, 0.8201202797539364, 31.409365365553107)\n",
-      "After Simulation\n",
-      "(8.874949611429901, 11.101173823178707, 14.182571321170593)\n",
-      "(-0.0006354202578789395, -0.00042358697777448317, 0.004945156228720431)\n",
-      "(0.007352724210142868, 4.769733698421102, 24.946857410621984)\n",
-      "After Simulation\n",
-      "(8.874314136183575, 11.100812499725132, 14.18784383369226)\n",
-      "(-0.0006037805748563328, -0.0002457852189696521, 0.005510975824866854)\n",
-      "(2.435926910601111, 8.841404300175135, 18.129857249161056)\n",
-      "After Simulation\n",
-      "(8.873742039187702, 11.100682248225269, 14.19359337406643)\n",
-      "(-0.0005126227610403542, 3.6909039546297554e-05, 0.005900824914850823)\n",
-      "(4.56017301403088, 12.783918729916333, 11.438437405077961)\n",
-      "After Simulation\n",
-      "(8.873288882025417, 11.100886318426024, 14.199645582932265)\n",
-      "(-0.00037354788058265037, 0.0004183375169811782, 0.006123519845238144)\n",
-      "(6.097960460544347, 16.377146502363445, 5.30159886676118)\n",
-      "After Simulation\n",
-      "(8.872994937710649, 11.101518929660473, 14.205840507456694)\n",
-      "(-0.0002048893419585801, 0.0008869933647018987, 0.006197874897190633)\n",
-      "(6.816649281041242, 19.431535806263774, 0.057415482155040026)\n",
-      "After Simulation\n",
-      "(8.872879100560255, 11.102660317195808, 14.212041416858915)\n",
-      "(-2.9647915152282066e-05, 0.0014266599398714266, 0.006150103192858494)\n",
-      "(6.5927743820852065, 21.7766071567848, -4.064867477076364)\n"
-     ]
-    }
-   ],
-   "source": [
-    "for j in range(0, 10):\n",
-    "    L.run(1)\n",
-    "    print \"After Simulation\"\n",
-    "    print L.atoms[1012].position\n",
-    "    print L.atoms[1012].velocity\n",
-    "    print L.atoms[1012].force"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 26,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "ename": "AttributeError",
-     "evalue": "'module' object has no attribute 'f'",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mAttributeError\u001b[0m                            Traceback (most recent call last)",
-      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mu\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mf\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
-      "\u001b[0;31mAttributeError\u001b[0m: 'module' object has no attribute 'f'"
-     ]
-    }
-   ],
-   "source": [
-    "u.f"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.13"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 2
-}
diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
deleted file mode 100644
index cee7884..0000000
--- a/moldesign-examples/Untitled1.ipynb
+++ /dev/null
@@ -1,1490 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": 1,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "OpenMM could not be imported; using remote docker container\n",
-      "PDBFixer could not be imported; using remote docker container\n",
-      "PySCF not installed; using remote docker container\n",
-      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
-     ]
-    }
-   ],
-   "source": [
-    "import moldesign as mdt\n",
-    "from moldesign import units as u\n",
-    "import ipywidgets as ipy"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 2,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "from moldesign.models.lammps_model import LAMMPSPotential\n",
-    "import parmed as med\n",
-    "# mdt.configure()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 3,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "moldesign.molecules.atoms.Atom"
-      ]
-     },
-     "execution_count": 3,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "mdt.Atom\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 4,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.from_pdb('1yu8')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 5,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.Molecule(mol.residues[0:5])"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 6,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Connecting to docker host at unix://var/run/docker.sock... done\n"
-     ]
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "cc471eddd41e4dae855a017dc65b681d"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Done parameterizing\n"
-     ]
-    }
-   ],
-   "source": [
-    "mdmol = mdt.assign_forcefield(mol)\n",
-    "atom = mdmol.atoms[13]\n",
-    "print \"Done parameterizing\""
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 7,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "ATOM      1  N   LEU 1   1      10.367  29.903  18.753  0.00  0.00           N  \n",
-      "ATOM      2  H   LEU 1   1       9.608  30.434  19.156  0.00  0.00           H  \n",
-      "ATOM      3  H2  LEU 1   1      10.313  29.972  17.747  0.00  0.00           H  \n",
-      "ATOM      4  H3  LEU 1   1      11.223  30.147  19.230  0.00  0.00           H  \n",
-      "ATOM      5  CA  LEU 1   1      10.139  28.458  19.063  0.00  0.00           C  \n",
-      "ATOM      6  HA  LEU 1   1      10.058  27.884  18.140  0.00  0.00           H  \n",
-      "ATOM      7  CB  LEU 1   1      11.320  27.909  19.881  0.00  0.00           C  \n",
-      "ATOM      8  HB2 LEU 1   1      12.162  28.232  19.268  0.00  0.00           H  \n",
-      "ATOM      9  HB3 LEU 1   1      11.307  28.480  20.809  0.00  0.00           H  \n",
-      "ATOM     10  CG  LEU 1   1      11.465  26.413  20.202  0.00  0.00           C  \n",
-      "ATOM     11  HG  LEU 1   1      12.445  26.239  20.647  0.00  0.00           H  \n",
-      "ATOM     12  CD1 LEU 1   1      10.381  25.970  21.174  0.00  0.00           C  \n",
-      "ATOM     13 HD11 LEU 1   1       9.401  26.144  20.730  0.00  0.00           H  \n",
-      "ATOM     14 HD12 LEU 1   1      10.498  24.908  21.391  0.00  0.00           H  \n",
-      "ATOM     15 HD13 LEU 1   1      10.466  26.541  22.099  0.00  0.00           H  \n",
-      "ATOM     16  CD2 LEU 1   1      11.411  25.600  18.911  0.00  0.00           C  \n",
-      "ATOM     17 HD21 LEU 1   1      12.224  25.908  18.253  0.00  0.00           H  \n",
-      "ATOM     18 HD22 LEU 1   1      11.514  24.540  19.144  0.00  0.00           H  \n",
-      "ATOM     19 HD23 LEU 1   1      10.457  25.771  18.413  0.00  0.00           H  \n",
-      "ATOM     20  C   LEU 1   1       8.825  28.264  19.831  0.00  0.00           C  \n",
-      "ATOM     21  O   LEU 1   1       8.609  28.856  20.898  0.00  0.00           O  \n",
-      "ATOM     22  N   GLU 1   2       7.938  27.442  19.282  0.00  0.00           N  \n",
-      "ATOM     23  H   GLU 1   2       8.112  27.013  18.384  0.00  0.00           H  \n",
-      "ATOM     24  CA  GLU 1   2       6.670  27.173  19.940  0.00  0.00           C  \n",
-      "ATOM     25  HA  GLU 1   2       6.458  27.950  20.674  0.00  0.00           H  \n",
-      "ATOM     26  CB  GLU 1   2       5.536  27.153  18.905  0.00  0.00           C  \n",
-      "ATOM     27  HB2 GLU 1   2       5.761  26.361  18.191  0.00  0.00           H  \n",
-      "ATOM     28  HB3 GLU 1   2       4.615  26.912  19.436  0.00  0.00           H  \n",
-      "ATOM     29  CG  GLU 1   2       5.362  28.483  18.156  0.00  0.00           C  \n",
-      "ATOM     30  HG2 GLU 1   2       5.025  29.230  18.875  0.00  0.00           H  \n",
-      "ATOM     31  HG3 GLU 1   2       6.343  28.764  17.774  0.00  0.00           H  \n",
-      "ATOM     32  CD  GLU 1   2       4.373  28.407  17.004  0.00  0.00           C  \n",
-      "ATOM     33  OE1 GLU 1   2       3.201  28.052  17.242  0.00  0.00           O  \n",
-      "ATOM     34  OE2 GLU 1   2       4.769  28.715  15.854  0.00  0.00           O  \n",
-      "ATOM     35  C   GLU 1   2       6.745  25.834  20.688  0.00  0.00           C  \n",
-      "ATOM     36  O   GLU 1   2       7.260  24.832  20.172  0.00  0.00           O  \n",
-      "ATOM     37  N   THR 1   3       6.262  25.826  21.924  0.00  0.00           N  \n",
-      "ATOM     38  H   THR 1   3       5.886  26.667  22.339  0.00  0.00           H  \n",
-      "ATOM     39  CA  THR 1   3       6.251  24.597  22.717  0.00  0.00           C  \n",
-      "ATOM     40  HA  THR 1   3       6.835  23.831  22.206  0.00  0.00           H  \n",
-      "ATOM     41  CB  THR 1   3       6.835  24.805  24.111  0.00  0.00           C  \n",
-      "ATOM     42  HB  THR 1   3       6.709  23.889  24.688  0.00  0.00           H  \n",
-      "ATOM     43  CG2 THR 1   3       8.310  25.148  24.024  0.00  0.00           C  \n",
-      "ATOM     44 HG21 THR 1   3       8.437  26.064  23.447  0.00  0.00           H  \n",
-      "ATOM     45 HG22 THR 1   3       8.710  25.293  25.028  0.00  0.00           H  \n",
-      "ATOM     46 HG23 THR 1   3       8.845  24.334  23.535  0.00  0.00           H  \n",
-      "ATOM     47  OG1 THR 1   3       6.134  25.868  24.757  0.00  0.00           O  \n",
-      "ATOM     48  HG1 THR 1   3       6.497  26.004  25.635  0.00  0.00           H  \n",
-      "ATOM     49  C   THR 1   3       4.810  24.135  22.868  0.00  0.00           C  \n",
-      "ATOM     50  O   THR 1   3       3.882  24.944  22.860  0.00  0.00           O  \n",
-      "ATOM     51  N   PHE 1   4       4.627  22.826  23.001  0.00  0.00           N  \n",
-      "ATOM     52  H   PHE 1   4       5.424  22.206  22.999  0.00  0.00           H  \n",
-      "ATOM     53  CA  PHE 1   4       3.301  22.245  23.141  0.00  0.00           C  \n",
-      "ATOM     54  HA  PHE 1   4       2.590  23.004  23.469  0.00  0.00           H  \n",
-      "ATOM     55  CB  PHE 1   4       2.836  21.690  21.793  0.00  0.00           C  \n",
-      "ATOM     56  HB2 PHE 1   4       3.612  21.009  21.444  0.00  0.00           H  \n",
-      "ATOM     57  HB3 PHE 1   4       1.884  21.161  21.842  0.00  0.00           H  \n",
-      "ATOM     58  CG  PHE 1   4       2.686  22.748  20.738  0.00  0.00           C  \n",
-      "ATOM     59  CD1 PHE 1   4       3.776  23.144  19.973  0.00  0.00           C  \n",
-      "ATOM     60  HD1 PHE 1   4       4.728  22.627  20.093  0.00  0.00           H  \n",
-      "ATOM     61  CE1 PHE 1   4       3.661  24.194  19.056  0.00  0.00           C  \n",
-      "ATOM     62  HE1 PHE 1   4       4.522  24.500  18.461  0.00  0.00           H  \n",
-      "ATOM     63  CZ  PHE 1   4       2.441  24.850  18.904  0.00  0.00           C  \n",
-      "ATOM     64  HZ  PHE 1   4       2.349  25.670  18.192  0.00  0.00           H  \n",
-      "ATOM     65  CE2 PHE 1   4       1.339  24.458  19.662  0.00  0.00           C  \n",
-      "ATOM     66  HE2 PHE 1   4       0.381  24.966  19.546  0.00  0.00           H  \n",
-      "ATOM     67  CD2 PHE 1   4       1.467  23.407  20.575  0.00  0.00           C  \n",
-      "ATOM     68  HD2 PHE 1   4       0.609  23.094  21.169  0.00  0.00           H  \n",
-      "ATOM     69  C   PHE 1   4       3.342  21.129  24.166  0.00  0.00           C  \n",
-      "ATOM     70  O   PHE 1   4       4.404  20.554  24.413  0.00  0.00           O  \n",
-      "ATOM     71  N   PRO 1   5       2.195  20.816  24.794  0.00  0.00           N  \n",
-      "ATOM     72  CD  PRO 1   5       0.893  21.496  24.682  0.00  0.00           C  \n",
-      "ATOM     73  HD2 PRO 1   5       0.349  21.124  23.813  0.00  0.00           H  \n",
-      "ATOM     74  HD3 PRO 1   5       1.039  22.572  24.585  0.00  0.00           H  \n",
-      "ATOM     75  CG  PRO 1   5       0.234  21.122  25.978  0.00  0.00           C  \n",
-      "ATOM     76  HG2 PRO 1   5      -0.851  21.183  25.888  0.00  0.00           H  \n",
-      "ATOM     77  HG3 PRO 1   5       0.569  21.778  26.781  0.00  0.00           H  \n",
-      "ATOM     78  CB  PRO 1   5       0.686  19.710  26.216  0.00  0.00           C  \n",
-      "ATOM     79  HB2 PRO 1   5       0.120  19.062  25.547  0.00  0.00           H  \n",
-      "ATOM     80  HB3 PRO 1   5       0.602  19.339  27.238  0.00  0.00           H  \n",
-      "ATOM     81  CA  PRO 1   5       2.151  19.740  25.792  0.00  0.00           C  \n",
-      "ATOM     82  HA  PRO 1   5       2.836  19.980  26.605  0.00  0.00           H  \n",
-      "ATOM     83  C   PRO 1   5       2.559  18.416  25.160  0.00  0.00           C  \n",
-      "ATOM     84  O   PRO 1   5       2.320  18.174  23.964  0.00  0.00           O  \n",
-      "ATOM     85  OXT PRO 1   5       3.024  17.512  25.851  0.00  0.00           O  \n",
-      "TER      86      PRO 1   5\n",
-      "END                                                                             \n",
-      "\n"
-     ]
-    }
-   ],
-   "source": [
-    "print mdmol.write('pdb')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 8,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "800a83f1471b4359afb6bb0ede665963"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "rs = mdt.widgets.ResidueSelector(mdmol)\n",
-    "rs"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 9,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "# mdmol.write('pdb')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 10,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "canvas = mdmol.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 11,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n",
-      "LAMMPS Description\r\n",
-      "\r\n",
-      "85 atoms\r\n",
-      "86 bonds\r\n",
-      "157 angles\r\n",
-      "364 dihedrals\r\n",
-      "0 impropers\r\n",
-      "\r\n",
-      "11 atom types\r\n",
-      "30 bond types\r\n",
-      "65 angle types\r\n",
-      "84 dihedral types\r\n",
-      "\r\n",
-      "-50.8505723 62.4447601 xlo xhi\r\n",
-      "-32.4876961 80.4339133 ylo yhi\r\n",
-      "-34.146 77.2376008 zlo zhi\r\n",
-      "\r\n",
-      "Masses\r\n",
-      "\r\n",
-      "1 14.01\r\n",
-      "2 1.008\r\n",
-      "3 12.01\r\n",
-      "4 1.008\r\n",
-      "5 1.008\r\n",
-      "6 12.01\r\n",
-      "7 16.0\r\n",
-      "8 1.008\r\n",
-      "9 16.0\r\n",
-      "10 1.008\r\n",
-      "11 1.008\r\n",
-      "\r\n",
-      "Pair Coeffs\r\n",
-      "\r\n",
-      "1 0.169999999918 3.24999852403 0.169999999918 3.24999852403\r\n",
-      "2 0.0157000000042 1.06907846172 0.0157000000042 1.06907846172\r\n",
-      "3 0.109399999916 3.39966950845 0.109399999916 3.39966950845\r\n",
-      "4 0.0157000000627 1.95997717901 0.0157000000627 1.95997717901\r\n",
-      "5 0.0157000000262 2.64953278726 0.0157000000262 2.64953278726\r\n",
-      "6 0.0860000001284 3.39966950794 0.0860000001284 3.39966950794\r\n",
-      "7 0.209999999842 2.95992190164 0.209999999842 2.95992190164\r\n",
-      "8 0.0157000000985 2.47135304264 0.0157000000985 2.47135304264\r\n",
-      "9 0.210400000249 3.06647338746 0.210400000249 3.06647338746\r\n",
-      "10 0 0.0 0 0.0\r\n",
-      "11 0.0150000000642 2.59964245874 0.0150000000642 2.59964245874\r\n",
-      "\r\n",
-      "Bond Coeffs\r\n",
-      "\r\n",
-      "1 570.0 1.229\r\n",
-      "2 490.0 1.335\r\n",
-      "3 340.0 1.09\r\n",
-      "4 340.0 1.09\r\n",
-      "5 310.0 1.526\r\n",
-      "6 340.0 1.09\r\n",
-      "7 310.0 1.526\r\n",
-      "8 340.0 1.09\r\n",
-      "9 310.0 1.526\r\n",
-      "10 317.0 1.522\r\n",
-      "11 434.0 1.01\r\n",
-      "12 367.0 1.471\r\n",
-      "13 656.0 1.25\r\n",
-      "14 317.0 1.522\r\n",
-      "15 310.0 1.526\r\n",
-      "16 340.0 1.09\r\n",
-      "17 434.0 1.01\r\n",
-      "18 337.0 1.449\r\n",
-      "19 553.0 0.96\r\n",
-      "20 340.0 1.09\r\n",
-      "21 320.0 1.41\r\n",
-      "22 310.0 1.526\r\n",
-      "23 367.0 1.08\r\n",
-      "24 469.0 1.4\r\n",
-      "25 317.0 1.51\r\n",
-      "26 310.0 1.526\r\n",
-      "27 656.0 1.25\r\n",
-      "28 310.0 1.526\r\n",
-      "29 340.0 1.09\r\n",
-      "30 337.0 1.449\r\n",
-      "\r\n",
-      "Angle Coeffs\r\n",
-      "\r\n",
-      "1 80.0 122.900052672\r\n",
-      "2 50.0 120.000051429\r\n",
-      "3 50.0 121.900052243\r\n",
-      "4 35.0 109.500046929\r\n",
-      "5 40.0 109.500046929\r\n",
-      "6 50.0 109.500046929\r\n",
-      "7 50.0 109.500046929\r\n",
-      "8 50.0 109.500046929\r\n",
-      "9 35.0 109.500046929\r\n",
-      "10 63.0 111.100047615\r\n",
-      "11 50.0 109.500046929\r\n",
-      "12 40.0 109.500046929\r\n",
-      "13 50.0 109.500046929\r\n",
-      "14 50.0 109.500046929\r\n",
-      "15 50.0 109.500046929\r\n",
-      "16 40.0 109.500046929\r\n",
-      "17 80.0 120.400051601\r\n",
-      "18 70.0 116.600049972\r\n",
-      "19 50.0 109.500046929\r\n",
-      "20 35.0 109.500046929\r\n",
-      "21 50.0 109.500046929\r\n",
-      "22 80.0 111.200047658\r\n",
-      "23 80.0 111.200047658\r\n",
-      "24 80.0 126.000054001\r\n",
-      "25 50.0 109.500046929\r\n",
-      "26 70.0 117.000050143\r\n",
-      "27 50.0 109.500046929\r\n",
-      "28 63.0 111.100047615\r\n",
-      "29 50.0 109.500046929\r\n",
-      "30 50.0 109.500046929\r\n",
-      "31 40.0 109.500046929\r\n",
-      "32 50.0 118.040050474\r\n",
-      "33 50.0 109.500046929\r\n",
-      "34 80.0 109.700047015\r\n",
-      "35 63.0 110.100047186\r\n",
-      "36 50.0 109.500046929\r\n",
-      "37 50.0 109.500046929\r\n",
-      "38 50.0 109.500046929\r\n",
-      "39 63.0 111.100047615\r\n",
-      "40 55.0 108.5000465\r\n",
-      "41 50.0 109.500046929\r\n",
-      "42 50.0 109.500046929\r\n",
-      "43 40.0 109.500046929\r\n",
-      "44 50.0 109.500046929\r\n",
-      "45 80.0 109.700047015\r\n",
-      "46 50.0 121.900052243\r\n",
-      "47 50.0 120.000051429\r\n",
-      "48 63.0 120.000051429\r\n",
-      "49 50.0 109.500046929\r\n",
-      "50 63.0 111.100047615\r\n",
-      "51 70.0 120.000051429\r\n",
-      "52 50.0 109.500046929\r\n",
-      "53 50.0 109.500046929\r\n",
-      "54 63.0 114.000048858\r\n",
-      "55 80.0 109.700047015\r\n",
-      "56 80.0 126.000054001\r\n",
-      "57 70.0 117.000050143\r\n",
-      "58 50.0 109.500046929\r\n",
-      "59 40.0 109.500046929\r\n",
-      "60 50.0 109.500046929\r\n",
-      "61 35.0 109.500046929\r\n",
-      "62 50.0 118.000050572\r\n",
-      "63 40.0 109.500046929\r\n",
-      "64 50.0 109.500046929\r\n",
-      "65 80.0 109.700047015\r\n",
-      "\r\n",
-      "Dihedral Coeffs\r\n",
-      "\r\n",
-      "1 2.0 1 1\r\n",
-      "2 2.5 -1 2\r\n",
-      "3 0.0 1 2\r\n",
-      "4 1.8 1 2\r\n",
-      "5 0.8 1 3\r\n",
-      "6 0.0 1 4\r\n",
-      "7 0.0 1 1\r\n",
-      "8 0.27 1 2\r\n",
-      "9 0.42 1 3\r\n",
-      "10 0.16 1 3\r\n",
-      "11 0.15 1 3\r\n",
-      "12 0.706 1 1\r\n",
-      "13 0.62 -1 2\r\n",
-      "14 0.144 1 3\r\n",
-      "15 0.19 1 4\r\n",
-      "16 0.155555556 1 3\r\n",
-      "17 0.2 1 1\r\n",
-      "18 0.2 1 2\r\n",
-      "19 0.4 1 3\r\n",
-      "20 0.379 1 1\r\n",
-      "21 0.027 -1 2\r\n",
-      "22 0.142 1 3\r\n",
-      "23 0.179 1 4\r\n",
-      "24 0.098 1 1\r\n",
-      "25 0.259 -1 2\r\n",
-      "26 0.073 1 4\r\n",
-      "27 0.421 -1 1\r\n",
-      "28 0.393 -1 2\r\n",
-      "29 0.145 1 4\r\n",
-      "30 0.39 -1 2\r\n",
-      "31 0.064 1 4\r\n",
-      "32 0.8 1 1\r\n",
-      "33 0.08 -1 3\r\n",
-      "34 1.367 -1 1\r\n",
-      "35 0.222 -1 2\r\n",
-      "36 0.608 -1 3\r\n",
-      "37 0.056 -1 4\r\n",
-      "38 0.1 -1 1\r\n",
-      "39 0.184 -1 2\r\n",
-      "40 0.078 1 4\r\n",
-      "41 0.45 -1 1\r\n",
-      "42 1.58 -1 2\r\n",
-      "43 0.55 -1 3\r\n",
-      "44 0.697 -1 1\r\n",
-      "45 0.119 -1 2\r\n",
-      "46 0.315 1 3\r\n",
-      "47 0.156 1 4\r\n",
-      "48 0.25 1 1\r\n",
-      "49 0.0 1 3\r\n",
-      "50 0.406 -1 1\r\n",
-      "51 0.289 -1 2\r\n",
-      "52 0.148 1 3\r\n",
-      "53 0.112 1 4\r\n",
-      "54 0.643 1 1\r\n",
-      "55 0.079 -1 2\r\n",
-      "56 0.236 1 3\r\n",
-      "57 0.048 1 4\r\n",
-      "58 0.166666667 1 3\r\n",
-      "59 0.006 -1 1\r\n",
-      "60 0.251 1 2\r\n",
-      "61 0.013 1 4\r\n",
-      "62 0.337 1 1\r\n",
-      "63 0.216 -1 2\r\n",
-      "64 0.001 -1 4\r\n",
-      "65 0.674 1 1\r\n",
-      "66 0.006 1 2\r\n",
-      "67 0.095 1 4\r\n",
-      "68 2.0 1 2\r\n",
-      "69 3.625 -1 2\r\n",
-      "70 0.055 1 1\r\n",
-      "71 0.469 -1 2\r\n",
-      "72 0.192 1 3\r\n",
-      "73 0.012 -1 4\r\n",
-      "74 0.069 -1 2\r\n",
-      "75 0.048 -1 4\r\n",
-      "76 0.012 -1 1\r\n",
-      "77 0.29 -1 2\r\n",
-      "78 0.007 -1 4\r\n",
-      "79 0.2 -1 1\r\n",
-      "80 0.25 -1 2\r\n",
-      "81 0.18 1 3\r\n",
-      "82 10.5 -1 2\r\n",
-      "83 1.1 -1 2\r\n",
-      "84 1.0 -1 2\r\n",
-      "\r\n",
-      "Atoms\r\n",
-      "\r\n",
-      "1 1 1 0.101 10.367 29.903 18.753 0 0 0\r\n",
-      "2 1 2 0.2148 9.6081971 30.4339133 19.1560511 0 0 0\r\n",
-      "3 1 2 0.2148 10.3127893 29.9718557 17.7468089 0 0 0\r\n",
-      "4 1 2 0.2148 11.2230581 30.1465171 19.2304553 0 0 0\r\n",
-      "5 1 3 0.0104 10.139 28.458 19.063 0 0 0\r\n",
-      "6 1 4 0.1053 10.0578815 27.8839437 18.1399733 0 0 0\r\n",
-      "7 1 3 -0.0244 11.32 27.909 19.881 0 0 0\r\n",
-      "8 1 5 0.0256 12.161578 28.2321079 19.2682627 0 0 0\r\n",
-      "9 1 5 0.0256 11.3068406 28.4799489 20.8094095 0 0 0\r\n",
-      "10 1 3 0.3421 11.465 26.413 20.202 0 0 0\r\n",
-      "11 1 5 -0.038 12.4447601 26.2387629 20.646761 0 0 0\r\n",
-      "12 1 3 -0.4106 10.381 25.97 21.174 0 0 0\r\n",
-      "13 1 5 0.098 9.4008932 26.1435106 20.7297213 0 0 0\r\n",
-      "14 1 5 0.098 10.4983347 24.9082035 21.3906138 0 0 0\r\n",
-      "15 1 5 0.098 10.4662804 26.5405484 22.0988255 0 0 0\r\n",
-      "16 1 3 -0.4104 11.411 25.6 18.911 0 0 0\r\n",
-      "17 1 5 0.098 12.2236515 25.9077186 18.252968 0 0 0\r\n",
-      "18 1 5 0.098 11.5142151 24.5401743 19.143846 0 0 0\r\n",
-      "19 1 5 0.098 10.4565229 25.7708032 18.4131056 0 0 0\r\n",
-      "20 1 6 0.612300000549 8.825 28.264 19.831 0 0 0\r\n",
-      "21 1 7 -0.571300000549 8.609 28.856 20.898 0 0 0\r\n",
-      "22 2 1 -0.5163 7.938 27.442 19.282 0 0 0\r\n",
-      "23 2 2 0.2936 8.112188 27.0129203 18.3844208 0 0 0\r\n",
-      "24 2 3 0.0397 6.67 27.173 19.94 0 0 0\r\n",
-      "25 2 8 0.1105 6.4576124 27.949937 20.6744111 0 0 0\r\n",
-      "26 2 3 0.056 5.536 27.153 18.905 0 0 0\r\n",
-      "27 2 5 -0.0173 5.7610083 26.360864 18.1908634 0 0 0\r\n",
-      "28 2 5 -0.0173 4.6149949 26.9120552 19.4358438 0 0 0\r\n",
-      "29 2 3 0.0136 5.362 28.483 18.156 0 0 0\r\n",
-      "30 2 5 -0.0425 5.0252173 29.2298095 18.874995 0 0 0\r\n",
-      "31 2 5 -0.0425 6.3434803 28.7638404 17.7739997 0 0 0\r\n",
-      "32 2 6 0.805399998902 4.373 28.407 17.004 0 0 0\r\n",
-      "33 2 7 -0.818799997805 3.201 28.052 17.242 0 0 0\r\n",
-      "34 2 7 -0.818799997805 4.769 28.715 15.854 0 0 0\r\n",
-      "35 2 6 0.5366 6.745 25.834 20.688 0 0 0\r\n",
-      "36 2 7 -0.581900001646 7.26 24.832 20.172 0 0 0\r\n",
-      "37 3 1 -0.4157 6.262 25.826 21.924 0 0 0\r\n",
-      "38 3 2 0.2719 5.8859985 26.666739 22.3385842 0 0 0\r\n",
-      "39 3 3 -0.0389 6.251 24.597 22.717 0 0 0\r\n",
-      "40 3 8 0.1007 6.8345393 23.8314885 22.2055576 0 0 0\r\n",
-      "41 3 3 0.3654 6.835 24.805 24.111 0 0 0\r\n",
-      "42 3 8 0.0043 6.7086407 23.8891447 24.6883584 0 0 0\r\n",
-      "43 3 3 -0.2438 8.31 25.148 24.024 0 0 0\r\n",
-      "44 3 5 0.0642 8.4371258 26.0640615 23.4471378 0 0 0\r\n",
-      "45 3 5 0.0642 8.7096883 25.292861 25.0276751 0 0 0\r\n",
-      "46 3 5 0.0642 8.8446185 24.3339054 23.5345782 0 0 0\r\n",
-      "47 3 9 -0.676099998354 6.134 25.868 24.757 0 0 0\r\n",
-      "48 3 10 0.4102 6.497263 26.0036624 25.6352005 0 0 0\r\n",
-      "49 3 6 0.597300000549 4.81 24.135 22.868 0 0 0\r\n",
-      "50 3 7 -0.567900001646 3.882 24.944 22.86 0 0 0\r\n",
-      "51 4 1 -0.4157 4.627 22.826 23.001 0 0 0\r\n",
-      "52 4 2 0.2719 5.4239262 22.2055117 22.9994908 0 0 0\r\n",
-      "53 4 3 -0.0024 3.301 22.245 23.141 0 0 0\r\n",
-      "54 4 8 0.0978 2.5904904 23.0037029 23.4690933 0 0 0\r\n",
-      "55 4 3 -0.0343 2.836 21.69 21.793 0 0 0\r\n",
-      "56 4 5 0.0295 3.6122523 21.0091682 21.4437154 0 0 0\r\n",
-      "57 4 5 0.0295 1.8842852 21.1608645 21.8415253 0 0 0\r\n",
-      "58 4 6 0.0118 2.686 22.748 20.738 0 0 0\r\n",
-      "59 4 6 -0.1256 3.776 23.144 19.973 0 0 0\r\n",
-      "60 4 11 0.133 4.7281356 22.6271827 20.0931566 0 0 0\r\n",
-      "61 4 6 -0.1704 3.661 24.194 19.056 0 0 0\r\n",
-      "62 4 11 0.143 4.5218755 24.4995216 18.4613148 0 0 0\r\n",
-      "63 4 6 -0.1072 2.441 24.85 18.904 0 0 0\r\n",
-      "64 4 11 0.1297 2.3487737 25.6700563 18.1918891 0 0 0\r\n",
-      "65 4 6 -0.1704 1.339 24.458 19.662 0 0 0\r\n",
-      "66 4 11 0.143 0.3814516 24.9657252 19.5461713 0 0 0\r\n",
-      "67 4 6 -0.1256 1.467 23.407 20.575 0 0 0\r\n",
-      "68 4 11 0.133 0.6086692 23.0938449 21.1693922 0 0 0\r\n",
-      "69 4 6 0.597300000549 3.342 21.129 24.166 0 0 0\r\n",
-      "70 4 7 -0.567900001646 4.404 20.554 24.413 0 0 0\r\n",
-      "71 5 1 -0.2802 2.195 20.816 24.794 0 0 0\r\n",
-      "72 5 3 0.0434 0.893 21.496 24.682 0 0 0\r\n",
-      "73 5 8 0.0331 0.349422 21.1242394 23.813428 0 0 0\r\n",
-      "74 5 8 0.0331 1.0391313 22.5718299 24.5853842 0 0 0\r\n",
-      "75 5 3 0.0466 0.234 21.122 25.978 0 0 0\r\n",
-      "76 5 5 0.0172 -0.8505723 21.1829188 25.8880507 0 0 0\r\n",
-      "77 5 5 0.0172 0.5688803 21.7783279 26.7812374 0 0 0\r\n",
-      "78 5 3 -0.0543 0.686 19.71 26.216 0 0 0\r\n",
-      "79 5 5 0.0381 0.1199255 19.0616843 25.5471611 0 0 0\r\n",
-      "80 5 5 0.0381 0.6020643 19.3393435 27.2376008 0 0 0\r\n",
-      "81 5 3 -0.1336 2.151 19.74 25.792 0 0 0\r\n",
-      "82 5 8 0.0776 2.8356578 19.9799578 26.6054877 0 0 0\r\n",
-      "83 5 6 0.663099998354 2.559 18.416 25.16 0 0 0\r\n",
-      "84 5 7 -0.769699999451 2.32 18.174 23.964 0 0 0\r\n",
-      "85 5 7 -0.769699999451 3.0244659 17.5123039 25.8507371 0 0 0\r\n",
-      "\r\n",
-      "Velocities\r\n",
-      "\r\n",
-      "1 0.0 0.0 0.0\r\n",
-      "2 0.0 0.0 0.0\r\n",
-      "3 0.0 0.0 0.0\r\n",
-      "4 0.0 0.0 0.0\r\n",
-      "5 0.0 0.0 0.0\r\n",
-      "6 0.0 0.0 0.0\r\n",
-      "7 0.0 0.0 0.0\r\n",
-      "8 0.0 0.0 0.0\r\n",
-      "9 0.0 0.0 0.0\r\n",
-      "10 0.0 0.0 0.0\r\n",
-      "11 0.0 0.0 0.0\r\n",
-      "12 0.0 0.0 0.0\r\n",
-      "13 0.0 0.0 0.0\r\n",
-      "14 0.0 0.0 0.0\r\n",
-      "15 0.0 0.0 0.0\r\n",
-      "16 0.0 0.0 0.0\r\n",
-      "17 0.0 0.0 0.0\r\n",
-      "18 0.0 0.0 0.0\r\n",
-      "19 0.0 0.0 0.0\r\n",
-      "20 0.0 0.0 0.0\r\n",
-      "21 0.0 0.0 0.0\r\n",
-      "22 0.0 0.0 0.0\r\n",
-      "23 0.0 0.0 0.0\r\n",
-      "24 0.0 0.0 0.0\r\n",
-      "25 0.0 0.0 0.0\r\n",
-      "26 0.0 0.0 0.0\r\n",
-      "27 0.0 0.0 0.0\r\n",
-      "28 0.0 0.0 0.0\r\n",
-      "29 0.0 0.0 0.0\r\n",
-      "30 0.0 0.0 0.0\r\n",
-      "31 0.0 0.0 0.0\r\n",
-      "32 0.0 0.0 0.0\r\n",
-      "33 0.0 0.0 0.0\r\n",
-      "34 0.0 0.0 0.0\r\n",
-      "35 0.0 0.0 0.0\r\n",
-      "36 0.0 0.0 0.0\r\n",
-      "37 0.0 0.0 0.0\r\n",
-      "38 0.0 0.0 0.0\r\n",
-      "39 0.0 0.0 0.0\r\n",
-      "40 0.0 0.0 0.0\r\n",
-      "41 0.0 0.0 0.0\r\n",
-      "42 0.0 0.0 0.0\r\n",
-      "43 0.0 0.0 0.0\r\n",
-      "44 0.0 0.0 0.0\r\n",
-      "45 0.0 0.0 0.0\r\n",
-      "46 0.0 0.0 0.0\r\n",
-      "47 0.0 0.0 0.0\r\n",
-      "48 0.0 0.0 0.0\r\n",
-      "49 0.0 0.0 0.0\r\n",
-      "50 0.0 0.0 0.0\r\n",
-      "51 0.0 0.0 0.0\r\n",
-      "52 0.0 0.0 0.0\r\n",
-      "53 0.0 0.0 0.0\r\n",
-      "54 0.0 0.0 0.0\r\n",
-      "55 0.0 0.0 0.0\r\n",
-      "56 0.0 0.0 0.0\r\n",
-      "57 0.0 0.0 0.0\r\n",
-      "58 0.0 0.0 0.0\r\n",
-      "59 0.0 0.0 0.0\r\n",
-      "60 0.0 0.0 0.0\r\n",
-      "61 0.0 0.0 0.0\r\n",
-      "62 0.0 0.0 0.0\r\n",
-      "63 0.0 0.0 0.0\r\n",
-      "64 0.0 0.0 0.0\r\n",
-      "65 0.0 0.0 0.0\r\n",
-      "66 0.0 0.0 0.0\r\n",
-      "67 0.0 0.0 0.0\r\n",
-      "68 0.0 0.0 0.0\r\n",
-      "69 0.0 0.0 0.0\r\n",
-      "70 0.0 0.0 0.0\r\n",
-      "71 0.0 0.0 0.0\r\n",
-      "72 0.0 0.0 0.0\r\n",
-      "73 0.0 0.0 0.0\r\n",
-      "74 0.0 0.0 0.0\r\n",
-      "75 0.0 0.0 0.0\r\n",
-      "76 0.0 0.0 0.0\r\n",
-      "77 0.0 0.0 0.0\r\n",
-      "78 0.0 0.0 0.0\r\n",
-      "79 0.0 0.0 0.0\r\n",
-      "80 0.0 0.0 0.0\r\n",
-      "81 0.0 0.0 0.0\r\n",
-      "82 0.0 0.0 0.0\r\n",
-      "83 0.0 0.0 0.0\r\n",
-      "84 0.0 0.0 0.0\r\n",
-      "85 0.0 0.0 0.0\r\n",
-      "\r\n",
-      "Bonds\r\n",
-      "\r\n",
-      "1 1 20 21\r\n",
-      "2 2 20 22\r\n",
-      "3 5 10 12\r\n",
-      "4 5 10 16\r\n",
-      "5 7 7 10\r\n",
-      "6 9 5 7\r\n",
-      "7 10 5 20\r\n",
-      "8 12 1 5\r\n",
-      "9 1 35 36\r\n",
-      "10 2 35 37\r\n",
-      "11 13 32 33\r\n",
-      "12 13 32 34\r\n",
-      "13 14 29 32\r\n",
-      "14 15 26 29\r\n",
-      "15 9 24 26\r\n",
-      "16 10 24 35\r\n",
-      "17 18 22 24\r\n",
-      "18 1 49 50\r\n",
-      "19 2 49 51\r\n",
-      "20 5 41 43\r\n",
-      "21 21 41 47\r\n",
-      "22 22 39 41\r\n",
-      "23 10 39 49\r\n",
-      "24 18 37 39\r\n",
-      "25 1 69 70\r\n",
-      "26 2 69 71\r\n",
-      "27 24 65 67\r\n",
-      "28 24 63 65\r\n",
-      "29 24 61 63\r\n",
-      "30 24 59 61\r\n",
-      "31 24 58 59\r\n",
-      "32 24 58 67\r\n",
-      "33 25 55 58\r\n",
-      "34 26 53 55\r\n",
-      "35 10 53 69\r\n",
-      "36 18 51 53\r\n",
-      "37 27 83 84\r\n",
-      "38 27 83 85\r\n",
-      "39 10 81 83\r\n",
-      "40 26 78 81\r\n",
-      "41 28 75 78\r\n",
-      "42 28 72 75\r\n",
-      "43 30 71 72\r\n",
-      "44 18 71 81\r\n",
-      "45 3 16 17\r\n",
-      "46 3 16 18\r\n",
-      "47 3 16 19\r\n",
-      "48 3 12 13\r\n",
-      "49 3 12 14\r\n",
-      "50 3 12 15\r\n",
-      "51 4 10 11\r\n",
-      "52 6 7 8\r\n",
-      "53 6 7 9\r\n",
-      "54 8 5 6\r\n",
-      "55 11 1 2\r\n",
-      "56 11 1 3\r\n",
-      "57 11 1 4\r\n",
-      "58 6 29 30\r\n",
-      "59 6 29 31\r\n",
-      "60 6 26 27\r\n",
-      "61 6 26 28\r\n",
-      "62 16 24 25\r\n",
-      "63 17 22 23\r\n",
-      "64 19 47 48\r\n",
-      "65 3 43 44\r\n",
-      "66 3 43 45\r\n",
-      "67 3 43 46\r\n",
-      "68 20 41 42\r\n",
-      "69 16 39 40\r\n",
-      "70 17 37 38\r\n",
-      "71 23 67 68\r\n",
-      "72 23 65 66\r\n",
-      "73 23 63 64\r\n",
-      "74 23 61 62\r\n",
-      "75 23 59 60\r\n",
-      "76 3 55 56\r\n",
-      "77 3 55 57\r\n",
-      "78 16 53 54\r\n",
-      "79 17 51 52\r\n",
-      "80 16 81 82\r\n",
-      "81 3 78 79\r\n",
-      "82 3 78 80\r\n",
-      "83 3 75 76\r\n",
-      "84 3 75 77\r\n",
-      "85 29 72 73\r\n",
-      "86 29 72 74\r\n",
-      "\r\n",
-      "Angles\r\n",
-      "\r\n",
-      "1 1 21 20 22\r\n",
-      "2 3 20 22 24\r\n",
-      "3 5 12 10 16\r\n",
-      "4 10 7 5 20\r\n",
-      "5 12 7 10 12\r\n",
-      "6 12 7 10 16\r\n",
-      "7 16 5 7 10\r\n",
-      "8 17 5 20 21\r\n",
-      "9 18 5 20 22\r\n",
-      "10 22 1 5 7\r\n",
-      "11 23 1 5 20\r\n",
-      "12 1 36 35 37\r\n",
-      "13 3 35 37 39\r\n",
-      "14 24 33 32 34\r\n",
-      "15 26 29 32 33\r\n",
-      "16 26 29 32 34\r\n",
-      "17 10 26 24 35\r\n",
-      "18 28 26 29 32\r\n",
-      "19 31 24 26 29\r\n",
-      "20 17 24 35 36\r\n",
-      "21 18 24 35 37\r\n",
-      "22 34 22 24 26\r\n",
-      "23 35 22 24 35\r\n",
-      "24 1 50 49 51\r\n",
-      "25 3 49 51 53\r\n",
-      "26 36 43 41 47\r\n",
-      "27 39 41 39 49\r\n",
-      "28 43 39 41 43\r\n",
-      "29 44 39 41 47\r\n",
-      "30 17 39 49 50\r\n",
-      "31 18 39 49 51\r\n",
-      "32 45 37 39 41\r\n",
-      "33 35 37 39 49\r\n",
-      "34 1 70 69 71\r\n",
-      "35 46 69 71 72\r\n",
-      "36 3 69 71 81\r\n",
-      "37 48 63 65 67\r\n",
-      "38 48 61 63 65\r\n",
-      "39 48 59 58 67\r\n",
-      "40 48 59 61 63\r\n",
-      "41 48 58 59 61\r\n",
-      "42 48 58 67 65\r\n",
-      "43 50 55 53 69\r\n",
-      "44 51 55 58 59\r\n",
-      "45 51 55 58 67\r\n",
-      "46 54 53 55 58\r\n",
-      "47 17 53 69 70\r\n",
-      "48 18 53 69 71\r\n",
-      "49 55 51 53 55\r\n",
-      "50 35 51 53 69\r\n",
-      "51 56 84 83 85\r\n",
-      "52 57 81 83 84\r\n",
-      "53 57 81 83 85\r\n",
-      "54 50 78 81 83\r\n",
-      "55 59 75 78 81\r\n",
-      "56 62 72 71 81\r\n",
-      "57 63 72 75 78\r\n",
-      "58 65 71 72 75\r\n",
-      "59 55 71 81 78\r\n",
-      "60 35 71 81 83\r\n",
-      "61 2 20 22 23\r\n",
-      "62 4 18 16 19\r\n",
-      "63 4 17 16 18\r\n",
-      "64 4 17 16 19\r\n",
-      "65 4 14 12 15\r\n",
-      "66 4 13 12 14\r\n",
-      "67 4 13 12 15\r\n",
-      "68 6 11 10 12\r\n",
-      "69 6 11 10 16\r\n",
-      "70 7 10 12 13\r\n",
-      "71 7 10 12 14\r\n",
-      "72 7 10 12 15\r\n",
-      "73 7 10 16 17\r\n",
-      "74 7 10 16 18\r\n",
-      "75 7 10 16 19\r\n",
-      "76 8 9 7 10\r\n",
-      "77 9 8 7 9\r\n",
-      "78 8 8 7 10\r\n",
-      "79 11 7 10 11\r\n",
-      "80 13 6 5 7\r\n",
-      "81 14 6 5 20\r\n",
-      "82 15 5 7 8\r\n",
-      "83 15 5 7 9\r\n",
-      "84 19 4 1 5\r\n",
-      "85 20 3 1 4\r\n",
-      "86 19 3 1 5\r\n",
-      "87 20 2 1 3\r\n",
-      "88 20 2 1 4\r\n",
-      "89 19 2 1 5\r\n",
-      "90 21 1 5 6\r\n",
-      "91 2 35 37 38\r\n",
-      "92 25 31 29 32\r\n",
-      "93 9 30 29 31\r\n",
-      "94 25 30 29 32\r\n",
-      "95 27 28 26 29\r\n",
-      "96 9 27 26 28\r\n",
-      "97 27 27 26 29\r\n",
-      "98 27 26 29 30\r\n",
-      "99 27 26 29 31\r\n",
-      "100 29 25 24 26\r\n",
-      "101 30 25 24 35\r\n",
-      "102 15 24 26 27\r\n",
-      "103 15 24 26 28\r\n",
-      "104 32 23 22 24\r\n",
-      "105 33 22 24 25\r\n",
-      "106 2 49 51 52\r\n",
-      "107 4 45 43 46\r\n",
-      "108 4 44 43 45\r\n",
-      "109 4 44 43 46\r\n",
-      "110 37 42 41 43\r\n",
-      "111 38 42 41 47\r\n",
-      "112 7 41 43 44\r\n",
-      "113 7 41 43 45\r\n",
-      "114 7 41 43 46\r\n",
-      "115 40 41 47 48\r\n",
-      "116 41 40 39 41\r\n",
-      "117 30 40 39 49\r\n",
-      "118 42 39 41 42\r\n",
-      "119 32 38 37 39\r\n",
-      "120 33 37 39 40\r\n",
-      "121 47 66 65 67\r\n",
-      "122 47 65 67 68\r\n",
-      "123 47 64 63 65\r\n",
-      "124 47 63 65 66\r\n",
-      "125 47 62 61 63\r\n",
-      "126 47 61 63 64\r\n",
-      "127 47 60 59 61\r\n",
-      "128 47 59 61 62\r\n",
-      "129 47 58 59 60\r\n",
-      "130 47 58 67 68\r\n",
-      "131 49 57 55 58\r\n",
-      "132 4 56 55 57\r\n",
-      "133 49 56 55 58\r\n",
-      "134 52 54 53 55\r\n",
-      "135 30 54 53 69\r\n",
-      "136 53 53 55 56\r\n",
-      "137 53 53 55 57\r\n",
-      "138 32 52 51 53\r\n",
-      "139 33 51 53 54\r\n",
-      "140 30 82 81 83\r\n",
-      "141 53 80 78 81\r\n",
-      "142 4 79 78 80\r\n",
-      "143 53 79 78 81\r\n",
-      "144 52 78 81 82\r\n",
-      "145 58 77 75 78\r\n",
-      "146 4 76 75 77\r\n",
-      "147 58 76 75 78\r\n",
-      "148 58 75 78 79\r\n",
-      "149 58 75 78 80\r\n",
-      "150 60 74 72 75\r\n",
-      "151 61 73 72 74\r\n",
-      "152 60 73 72 75\r\n",
-      "153 58 72 75 76\r\n",
-      "154 58 72 75 77\r\n",
-      "155 64 71 72 73\r\n",
-      "156 64 71 72 74\r\n",
-      "157 33 71 81 82\r\n",
-      "\r\n",
-      "Dihedrals\r\n",
-      "\r\n",
-      "1 2 21 20 22 24\r\n",
-      "2 1 20 22 24 26\r\n",
-      "3 4 20 22 24 26\r\n",
-      "4 5 20 22 24 26\r\n",
-      "5 6 20 22 24 26\r\n",
-      "6 7 20 22 24 35\r\n",
-      "7 8 20 22 24 35\r\n",
-      "8 9 20 22 24 35\r\n",
-      "9 6 20 22 24 35\r\n",
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-      "\r\n",
-      "\n"
-     ]
-    }
-   ],
-   "source": [
-    "mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[57])\n",
-    "mdmol.calculate()\n",
-    "mdmol.set_integrator(integrator=mdt.integrators.LAMMPSNvt, timestep=1.0*u.fs, \n",
-    "                     temperature=300.0*u.kelvin, frame_interval=40.0*u.fs)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 15,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "def apply_user_force(x, y, z):\n",
-    "    vec = [x, y, z]\n",
-    "    if all(v==0.0 for v in vec):\n",
-    "        return;\n",
-    "    vec = vec * u.angstrom\n",
-    "    mdmol.energy_model.apply_force(vec)\n",
-    "    mytraj = mdmol.run(200*u.fs)\n",
-    "    \n",
-    "    for step in mytraj:\n",
-    "        mdmol.energy_model.render_molecule(traj=step)\n",
-    "        canvas.set_positions(step.positions.value_in(u.angstrom))\n",
-    "#     for step in xrange(5):\n",
-    "#         mdmol.run(50 * u.fs)\n",
-    "#         mdmol.energy_model.render_molecule()\n",
-    "#         canvas.set_positions()\n",
-    "    \n",
-    "    mdmol.energy_model.finish_interaction()\n",
-    "    canvas.set_positions()\n",
-    "    \n",
-    "#     mdmol.set_energy_model(mdt.models.LAMMPSInteractive, affected_atom=mdmol.atoms[657])\n",
-    "#     mdmol.calculate()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 16,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "4fbb5a36f93e498e83e1a22eefa8232a"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "canvas.set_positions()\n",
-    "canvas.stick()\n",
-    "canvas"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 17,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       ""
-      ]
-     },
-     "execution_count": 17,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "from ipywidgets import interact, interactive, fixed\n",
-    "interact(apply_user_force, x=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False),\n",
-    "            y=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False),\n",
-    "            z=ipy.FloatSlider(min=-20.0, max=20.0, step=10.0, continuous_update=False))"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.13"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}
diff --git a/moldesign-examples/Untitled2.ipynb b/moldesign-examples/Untitled2.ipynb
deleted file mode 100644
index e0594cf..0000000
--- a/moldesign-examples/Untitled2.ipynb
+++ /dev/null
@@ -1,118 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": 1,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "OpenMM could not be imported; using remote docker container\n",
-      "PDBFixer could not be imported; using remote docker container\n",
-      "PySCF not installed; using remote docker container\n",
-      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
-     ]
-    }
-   ],
-   "source": [
-    "import moldesign as mdt\n",
-    "import parmed as med"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 2,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.from_pdb('1yu8')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 3,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "'1yu8'"
-      ]
-     },
-     "execution_count": 3,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "mol.name"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "7dbf54236dc340c68dbf6dd0dd39409b"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "mdmol = mdt.assign_forcefield(mol)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.13"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 2
-}
diff --git a/moldesign-examples/Untitled3.ipynb b/moldesign-examples/Untitled3.ipynb
deleted file mode 100644
index 1a4fdd7..0000000
--- a/moldesign-examples/Untitled3.ipynb
+++ /dev/null
@@ -1,225 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": 140,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "import moldesign as mdt\n",
-    "import parmed as med\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 141,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mol = mdt.from_pdb('1YU8')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 142,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "mol_med = med.download_PDB(mol.name)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 149,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "086d4de421f94a88a5eb3d16480c4602"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "ename": "RuntimeError",
-     "evalue": "Electron number 4073 and spin 0 are not consistent\nNote spin = 2S = Nalpha-Nbeta, not the definition 2S+1",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mRuntimeError\u001b[0m                              Traceback (most recent call last)",
-      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[1;32m      1\u001b[0m \u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_energy_model\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmodels\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mRHF\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mbasis\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0;34m'sto-3g'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m----> 2\u001b[0;31m \u001b[0mproperties\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalculate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/molecule.pyc\u001b[0m in \u001b[0;36mcalculate\u001b[0;34m(self, requests, wait, use_cache)\u001b[0m\n\u001b[1;32m    772\u001b[0m             \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mproperties\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    773\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 774\u001b[0;31m             \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0menergy_model\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalculate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mto_calculate\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    775\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    776\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mwait\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/compute/runsremotely.pyc\u001b[0m in \u001b[0;36mwrapper\u001b[0;34m(*args, **kwargs)\u001b[0m\n\u001b[1;32m    104\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mwait\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    105\u001b[0m                 \u001b[0mjob\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mwait\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 106\u001b[0;31m                 \u001b[0;32mreturn\u001b[0m \u001b[0mjob\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mresult\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    107\u001b[0m             \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    108\u001b[0m                 \u001b[0;32mreturn\u001b[0m \u001b[0mjob\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/pyccc/python.pyc\u001b[0m in \u001b[0;36mresult\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    126\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    127\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mwhen_finished\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 128\u001b[0;31m             \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mfunction_result\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    129\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    130\u001b[0m             \u001b[0;32mreturn\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_callback_result\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/pyccc/python.pyc\u001b[0m in \u001b[0;36mfunction_result\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    136\u001b[0m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_finish_job\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    137\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_function_result\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 138\u001b[0;31m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mreraise_remote_exception\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mforce\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mTrue\u001b[0m\u001b[0;34m)\u001b[0m  \u001b[0;31m# there's no result to return\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    139\u001b[0m             \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    140\u001b[0m                 \u001b[0mreturnval\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_output\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'_function_return.pkl'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32mrun_job.py\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n",
-      "\u001b[0;32m/workingdir/source.py\u001b[0m in \u001b[0;36mrun\u001b[0;34m()\u001b[0m\n",
-      "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/compute/runsremotely.py\u001b[0m in \u001b[0;36mwrapper\u001b[0;34m()\u001b[0m\n",
-      "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/models/pyscf.py\u001b[0m in \u001b[0;36mcalculate\u001b[0;34m()\u001b[0m\n",
-      "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/models/pyscf.py\u001b[0m in \u001b[0;36mprep\u001b[0;34m()\u001b[0m\n",
-      "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/models/pyscf.py\u001b[0m in \u001b[0;36m_build_mol\u001b[0;34m()\u001b[0m\n",
-      "\u001b[0;32m/usr/local/lib/python2.7/dist-packages/moldesign/interfaces/pyscf_interface.py\u001b[0m in \u001b[0;36mmol_to_pyscf\u001b[0;34m()\u001b[0m\n",
-      "\u001b[0;32m/opt/pyscf/gto/mole.py\u001b[0m in \u001b[0;36mbuild\u001b[0;34m()\u001b[0m\n",
-      "\u001b[0;32m/opt/pyscf/gto/mole.py\u001b[0m in \u001b[0;36mbuild_\u001b[0;34m()\u001b[0m\n",
-      "\u001b[0;31mRuntimeError\u001b[0m: Electron number 4073 and spin 0 are not consistent\nNote spin = 2S = Nalpha-Nbeta, not the definition 2S+1"
-     ]
-    }
-   ],
-   "source": [
-    "mol.set_energy_model(mdt.models.RHF, basis='sto-3g')\n",
-    "properties = mol.calculate()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "mol.draw_orbitals()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 147,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "lammps_data = open('/Users/t_leeday/Documents/data.test', 'w');\n",
-    "\n",
-    "# print description\n",
-    "lammps_data.write(\"LAMMPS Description\\r\\n\\r\\n\")\n",
-    "lammps_data.write(\"{0} atoms\\r\\n\" .format(len(mol.atoms)))\n",
-    "lammps_data.write(\"{0} bonds\\r\\n\" .format(len(mol_med.bonds())))\n",
-    "# TODO: ANGLES Need parmed structure \n",
-    "# TODO: DIHEDRALS Need parmed structure \n",
-    "# TODO: IMPROPERS Need parmed structure \n",
-    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
-    "\n",
-    "# TODO: ATOM TYPES Need parmed structure \n",
-    "# TODO: BOND TYPES Need parmed structure \n",
-    "# TODO: ANGLES TYPES Need parmed structure \n",
-    "# TODO: DIHEDRALS TYPES Need parmed structure \n",
-    "# TODO: IMPROPERS TYPES Need parmed structure \n",
-    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
-    "\n",
-    "# TODO: box size\n",
-    "\n",
-    "# print masses\n",
-    "lammps_data.write(\"Masses\\r\\n\\r\\n\")\n",
-    "for atom in mol.atoms:\n",
-    "    lammps_data.write(\"{0} {1}\\r\\n\" .format(atom.index+1, atom.mass.m))\n",
-    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
-    "\n",
-    "# TODO: Coeffs\n",
-    "\n",
-    "# print atoms\n",
-    "lammps_data.write(\"Atoms\\r\\n\\r\\n\")\n",
-    "for atom in mol.atoms:\n",
-    "    lammps_data.write(\"{0} {1} {2} {3} {4} {5} {6}\\r\\n\" .format(atom.index+1,atom.residue.index, atom.atomic_number,\n",
-    "                                                           atom.formal_charge, atom.x, atom.y, atom.z))\n",
-    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
-    "\n",
-    "# print velocities\n",
-    "lammps_data.write(\"Velocities\\r\\n\\r\\n\")\n",
-    "for atom in mol.atoms:\n",
-    "    lammps_data.write(\"{0} {1} {2} {3}\\n\\r\" .format(atom.index+1, atom.vx, atom.vy, atom.vz))\n",
-    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
-    "\n",
-    "# print bonds\n",
-    "lammps_data.write(\"Bonds\\r\\n\\r\\n\")\n",
-    "for idx, bond in enumerate(mol.bonds):\n",
-    "    lammps_data.write(\"{0} {1} {2} {3}\\r\\n\" .format(idx, bond.order, bond.a1, bond.a2))\n",
-    "lammps_data.write(\"\\r\\n\\r\\n\")\n",
-    "\n",
-    "# TODO: ANGLES, DIHEDRALS, IMPROPERS\n",
-    "\n",
-    "lammps_data.close()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 60,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "600"
-      ]
-     },
-     "execution_count": 60,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 61,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "0"
-      ]
-     },
-     "execution_count": 61,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.13"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 2
-}
diff --git a/moldesign-examples/Untitled4.ipynb b/moldesign-examples/Untitled4.ipynb
deleted file mode 100644
index 372736f..0000000
--- a/moldesign-examples/Untitled4.ipynb
+++ /dev/null
@@ -1,105 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": 6,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "import moldesign as mdt\n",
-    "import parmed as med\n",
-    "from moldesign import units as u\n",
-    "\n",
-    "%matplotlib inline\n",
-    "import numpy as np\n",
-    "from matplotlib.pylab import *\n",
-    "try: import seaborn\n",
-    "except ImportError: pass"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 13,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "1b2082aae3ae4b17a86def1ad1879260"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Connecting to docker host at unix://var/run/docker.sock... done\n",
-      "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n",
-      "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n"
-     ]
-    }
-   ],
-   "source": [
-    "mdt.configure()\n",
-    "mol = mdt.from_pdb('1yu8')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "9ad56b0f90f34bf1bd142615ab6dde75"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
-   "source": [
-    "mol.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.13"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 2
-}
diff --git a/moldesign-examples/Untitled5.ipynb b/moldesign-examples/Untitled5.ipynb
deleted file mode 100644
index 3f8fa99..0000000
--- a/moldesign-examples/Untitled5.ipynb
+++ /dev/null
@@ -1,175 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": 1,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "OpenMM could not be imported; using remote docker container\n",
-      "PDBFixer could not be imported; using remote docker container\n",
-      "PySCF not installed; using remote docker container\n",
-      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
-     ]
-    }
-   ],
-   "source": [
-    "import moldesign as mdt\n",
-    "import moldesign.units as u\n",
-    "import parmed as med"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 2,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "from moldesign import units as u\n",
-    "\n",
-    "%matplotlib inline\n",
-    "import numpy as np\n",
-    "from matplotlib.pylab import *\n",
-    "try: import seaborn\n",
-    "except ImportError: pass"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 3,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "molecule = mdt.from_pdb('1yu8')"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 4,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "text/markdown": [
-       "### Molecule: \"1yu8\" (600 atoms)\n",
-       "\n",
-       "HIGH-RESOLUTION CRYSTAL STRUCTURES OF VILLIN HEADPIECE AND MUTANTS WITH REDUCED F-ACTIN BINDING ACTIVITY.\n",
-       "\n",
-       "**Mass**: 8150.00 amu\n",
-       "\n",
-       "**Formula**: C325N85O189S1\n",
-       "\n",
-       "**Charge**: 0.0 elementary_charge\n",
-       "\n",
-       "### Residues\n",
-       "\n",
-       "| chain | protein | dna | rna | unknown | water | solvent |\n",
-       "|-|-|-|-|-|-|-|-|\n",
-       "| 
X
 | 64 |  |  |  | 92 |  ||\n",
-       "\n",
-       "### Biopolymer chains\n",
-       "\n",
-       "**X**: `LETFPLDVLVNTAAEDLPRGVDPSAKENHLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF`"
-      ],
-      "text/plain": [
-       "<1yu8 (Molecule), 600 atoms>"
-      ]
-     },
-     "execution_count": 4,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "molecule"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 5,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Connecting to CloudComputeCannon host at cloudcomputecannon.bionano.autodesk.com:9000... done\n"
-     ]
-    },
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "3dea452b016d456595bb50b457bc398e"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "ename": "ValueError",
-     "evalue": "Unknown format code 'x' for object of type 'float'",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mValueError\u001b[0m                                Traceback (most recent call last)",
-      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mmolecule\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/atomcollections.pyc\u001b[0m in \u001b[0;36mdraw\u001b[0;34m(self, width, height, show_2dhydrogens, display)\u001b[0m\n\u001b[1;32m    277\u001b[0m             \u001b[0mviews\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mipy\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mHBox\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mviz2d\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mviz3d\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    278\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 279\u001b[0;31m             \u001b[0mviews\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw3d\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mdisplay\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mFalse\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    280\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    281\u001b[0m         \u001b[0matom_inspector\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0muibase\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcomponents\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mAtomInspector\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/atomcollections.pyc\u001b[0m in \u001b[0;36mdraw3d\u001b[0;34m(self, highlight_atoms, **kwargs)\u001b[0m\n\u001b[1;32m    302\u001b[0m         \"\"\"\n\u001b[1;32m    303\u001b[0m         \u001b[0;32mfrom\u001b[0m \u001b[0mmoldesign\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mviewer\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 304\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mviz3d\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mviewer\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mGeometryViewer\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    305\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mhighlight_atoms\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    306\u001b[0m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mviz3d\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mhighlight_atoms\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mhighlight_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/viewer3d.pyc\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, mol, style, display, **kwargs)\u001b[0m\n\u001b[1;32m     70\u001b[0m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_frame_positions\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mappend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_positions\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     71\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mstyle\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 72\u001b[0;31m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mautostyle\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     73\u001b[0m             \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     74\u001b[0m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_style\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mstyle\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/viewer3d.pyc\u001b[0m in \u001b[0;36mautostyle\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    105\u001b[0m                     \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcolor_by\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'chain'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcartoon_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    106\u001b[0m                 \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 107\u001b[0;31m                     \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcolor_by\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'residue.resname'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcartoon_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    108\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mline_atoms\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    109\u001b[0m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mline\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mline_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/common.pyc\u001b[0m in \u001b[0;36mcolor_by\u001b[0;34m(self, atom_callback, atoms, mplmap, force_cmap)\u001b[0m\n\u001b[1;32m     75\u001b[0m             \u001b[0mcats\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcategories\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mkeys\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     76\u001b[0m             \u001b[0;31m# If there are >256 categories, this is a many-to-one mapping\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 77\u001b[0;31m             \u001b[0mcolornames\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcolormap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcats\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmplmap\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mmplmap\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     78\u001b[0m             \u001b[0mcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m{\u001b[0m\u001b[0mc\u001b[0m\u001b[0;34m:\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mc\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mcolornames\u001b[0m\u001b[0;34m}\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     79\u001b[0m             \u001b[0;32mfor\u001b[0m \u001b[0mcat\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcolor\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mzip\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcats\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcolornames\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/helpers/helpers.pyc\u001b[0m in \u001b[0;36mcolormap\u001b[0;34m(cats, mplmap)\u001b[0m\n\u001b[1;32m    155\u001b[0m     \u001b[0mr\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mvalues\u001b[0m \u001b[0;34m-\u001b[0m \u001b[0mmn\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m/\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mmx\u001b[0m \u001b[0;34m-\u001b[0m \u001b[0mmn\u001b[0m\u001b[0;34m)\u001b[0m  \u001b[0;31m# rescale to [0.0,1.0]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    156\u001b[0m     \u001b[0mrgb\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcmap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mr\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 157\u001b[0;31m     \u001b[0mhexcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0mwebcolors\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrgb_to_hex\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0marray\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mr\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;36m3\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m*\u001b[0m \u001b[0;36m256\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mr\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mrgb\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    158\u001b[0m     \u001b[0;32mreturn\u001b[0m \u001b[0mhexcolors\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/webcolors.pyc\u001b[0m in \u001b[0;36mrgb_to_hex\u001b[0;34m(rgb_triplet)\u001b[0m\n\u001b[1;32m    511\u001b[0m     return u'#{:02x}{:02x}{:02x}'.format(\n\u001b[1;32m    512\u001b[0m         *normalize_integer_triplet(\n\u001b[0;32m--> 513\u001b[0;31m             \u001b[0mrgb_triplet\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    514\u001b[0m         )\n\u001b[1;32m    515\u001b[0m     )\n",
-      "\u001b[0;31mValueError\u001b[0m: Unknown format code 'x' for object of type 'float'"
-     ]
-    }
-   ],
-   "source": [
-    "molecule.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.13"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 2
-}
diff --git a/moldesign-examples/Untitled6.ipynb b/moldesign-examples/Untitled6.ipynb
deleted file mode 100644
index 39cdb52..0000000
--- a/moldesign-examples/Untitled6.ipynb
+++ /dev/null
@@ -1,148 +0,0 @@
-{
- "cells": [
-  {
-   "cell_type": "code",
-   "execution_count": 1,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "OpenMM could not be imported; using remote docker container\n",
-      "PDBFixer could not be imported; using remote docker container\n",
-      "PySCF not installed; using remote docker container\n",
-      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
-     ]
-    }
-   ],
-   "source": [
-    "import moldesign as mdt\n",
-    "import moldesign.units as u\n",
-    "import parmed as med"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 2,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "%matplotlib inline\n",
-    "import numpy as np\n",
-    "from matplotlib.pylab import *\n",
-    "try: import seaborn\n",
-    "except ImportError: pass"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 4,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "data": {
-      "text/markdown": [
-       "### Molecule: \"1yu8\" (600 atoms)\n",
-       "\n",
-       "HIGH-RESOLUTION CRYSTAL STRUCTURES OF VILLIN HEADPIECE AND MUTANTS WITH REDUCED F-ACTIN BINDING ACTIVITY.\n",
-       "\n",
-       "**Mass**: 8150.00 amu\n",
-       "\n",
-       "**Formula**: C325N85O189S1\n",
-       "\n",
-       "**Charge**: 0.0 elementary_charge\n",
-       "\n",
-       "### Residues\n",
-       "\n",
-       "| chain | protein | dna | rna | unknown | water | solvent |\n",
-       "|-|-|-|-|-|-|-|-|\n",
-       "| 
X
 | 64 |  |  |  | 92 |  ||\n",
-       "\n",
-       "### Biopolymer chains\n",
-       "\n",
-       "**X**: `LETFPLDVLVNTAAEDLPRGVDPSAKENHLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF`"
-      ],
-      "text/plain": [
-       "<1yu8 (Molecule), 600 atoms>"
-      ]
-     },
-     "execution_count": 4,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
-   "source": [
-    "mol = mdt.from_pdb('1yu8')\n",
-    "mol"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 5,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "ename": "ValueError",
-     "evalue": "Unknown format code 'x' for object of type 'float'",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mValueError\u001b[0m                                Traceback (most recent call last)",
-      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/atomcollections.pyc\u001b[0m in \u001b[0;36mdraw\u001b[0;34m(self, width, height, show_2dhydrogens, display)\u001b[0m\n\u001b[1;32m    277\u001b[0m             \u001b[0mviews\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mipy\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mHBox\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0mviz2d\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mviz3d\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    278\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 279\u001b[0;31m             \u001b[0mviews\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdraw3d\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mdisplay\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mFalse\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    280\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    281\u001b[0m         \u001b[0matom_inspector\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0muibase\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcomponents\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mAtomInspector\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/atomcollections.pyc\u001b[0m in \u001b[0;36mdraw3d\u001b[0;34m(self, highlight_atoms, **kwargs)\u001b[0m\n\u001b[1;32m    302\u001b[0m         \"\"\"\n\u001b[1;32m    303\u001b[0m         \u001b[0;32mfrom\u001b[0m \u001b[0mmoldesign\u001b[0m \u001b[0;32mimport\u001b[0m \u001b[0mviewer\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 304\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mviz3d\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mviewer\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mGeometryViewer\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    305\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mhighlight_atoms\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0;32mnot\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    306\u001b[0m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mviz3d\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mhighlight_atoms\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mhighlight_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/viewer3d.pyc\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, mol, style, display, **kwargs)\u001b[0m\n\u001b[1;32m     70\u001b[0m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_frame_positions\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mappend\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_positions\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     71\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mstyle\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 72\u001b[0;31m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mautostyle\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     73\u001b[0m             \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     74\u001b[0m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mset_style\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mstyle\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/viewer3d.pyc\u001b[0m in \u001b[0;36mautostyle\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    105\u001b[0m                     \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcolor_by\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'chain'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcartoon_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    106\u001b[0m                 \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 107\u001b[0;31m                     \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcolor_by\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'residue.resname'\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mcartoon_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    108\u001b[0m             \u001b[0;32mif\u001b[0m \u001b[0mline_atoms\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    109\u001b[0m                 \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mline\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0matoms\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mline_atoms\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/viewer/common.pyc\u001b[0m in \u001b[0;36mcolor_by\u001b[0;34m(self, atom_callback, atoms, mplmap, force_cmap)\u001b[0m\n\u001b[1;32m     75\u001b[0m             \u001b[0mcats\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcategories\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mkeys\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     76\u001b[0m             \u001b[0;31m# If there are >256 categories, this is a many-to-one mapping\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 77\u001b[0;31m             \u001b[0mcolornames\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcolormap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcats\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmplmap\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mmplmap\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     78\u001b[0m             \u001b[0mcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m{\u001b[0m\u001b[0mc\u001b[0m\u001b[0;34m:\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0;34m]\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mc\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mcolornames\u001b[0m\u001b[0;34m}\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     79\u001b[0m             \u001b[0;32mfor\u001b[0m \u001b[0mcat\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcolor\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mzip\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mcats\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mcolornames\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/helpers/helpers.pyc\u001b[0m in \u001b[0;36mcolormap\u001b[0;34m(cats, mplmap)\u001b[0m\n\u001b[1;32m    155\u001b[0m     \u001b[0mr\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mvalues\u001b[0m \u001b[0;34m-\u001b[0m \u001b[0mmn\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m/\u001b[0m \u001b[0;34m(\u001b[0m\u001b[0mmx\u001b[0m \u001b[0;34m-\u001b[0m \u001b[0mmn\u001b[0m\u001b[0;34m)\u001b[0m  \u001b[0;31m# rescale to [0.0,1.0]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    156\u001b[0m     \u001b[0mrgb\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mcmap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mr\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 157\u001b[0;31m     \u001b[0mhexcolors\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0;34m[\u001b[0m\u001b[0mwebcolors\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrgb_to_hex\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mnp\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0marray\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mr\u001b[0m\u001b[0;34m[\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;36m3\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;34m*\u001b[0m \u001b[0;36m256\u001b[0m\u001b[0;34m)\u001b[0m \u001b[0;32mfor\u001b[0m \u001b[0mr\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mrgb\u001b[0m\u001b[0;34m]\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    158\u001b[0m     \u001b[0;32mreturn\u001b[0m \u001b[0mhexcolors\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/webcolors.pyc\u001b[0m in \u001b[0;36mrgb_to_hex\u001b[0;34m(rgb_triplet)\u001b[0m\n\u001b[1;32m    511\u001b[0m     return u'#{:02x}{:02x}{:02x}'.format(\n\u001b[1;32m    512\u001b[0m         *normalize_integer_triplet(\n\u001b[0;32m--> 513\u001b[0;31m             \u001b[0mrgb_triplet\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    514\u001b[0m         )\n\u001b[1;32m    515\u001b[0m     )\n",
-      "\u001b[0;31mValueError\u001b[0m: Unknown format code 'x' for object of type 'float'"
-     ]
-    }
-   ],
-   "source": [
-    "\n",
-    "mol.draw()"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  }
- ],
- "metadata": {
-  "kernelspec": {
-   "display_name": "Python 2",
-   "language": "python",
-   "name": "python2"
-  },
-  "language_info": {
-   "codemirror_mode": {
-    "name": "ipython",
-    "version": 2
-   },
-   "file_extension": ".py",
-   "mimetype": "text/x-python",
-   "name": "python",
-   "nbconvert_exporter": "python",
-   "pygments_lexer": "ipython2",
-   "version": "2.7.13"
-  }
- },
- "nbformat": 4,
- "nbformat_minor": 2
-}
diff --git a/moldesign-examples/data/1bna.pdb b/moldesign-examples/data/1bna.pdb
deleted file mode 100644
index fec1469..0000000
--- a/moldesign-examples/data/1bna.pdb
+++ /dev/null
@@ -1,961 +0,0 @@
-HEADER    DNA                                     26-JAN-81   1BNA              
-TITLE     STRUCTURE OF A B-DNA DODECAMER. CONFORMATION AND DYNAMICS             
-COMPND    MOL_ID: 1;                                                            
-COMPND   2 MOLECULE: DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-            
-COMPND   3 3');                                                                 
-COMPND   4 CHAIN: A, B;                                                         
-COMPND   5 ENGINEERED: YES                                                      
-SOURCE    MOL_ID: 1;                                                            
-SOURCE   2 SYNTHETIC: YES                                                       
-KEYWDS    B-DNA, DOUBLE HELIX                                                   
-EXPDTA    X-RAY DIFFRACTION                                                     
-AUTHOR    H.R.DREW,R.M.WING,T.TAKANO,C.BROKA,S.TANAKA,K.ITAKURA,                
-AUTHOR   2 R.E.DICKERSON                                                        
-REVDAT   3   24-FEB-09 1BNA    1       VERSN                                    
-REVDAT   2   01-APR-03 1BNA    1       JRNL                                     
-REVDAT   1   21-MAY-81 1BNA    0                                                
-JRNL        AUTH   H.R.DREW,R.M.WING,T.TAKANO,C.BROKA,S.TANAKA,                 
-JRNL        AUTH 2 K.ITAKURA,R.E.DICKERSON                                      
-JRNL        TITL   STRUCTURE OF A B-DNA DODECAMER: CONFORMATION AND             
-JRNL        TITL 2 DYNAMICS.                                                    
-JRNL        REF    PROC.NATL.ACAD.SCI.USA        V.  78  2179 1981              
-JRNL        REFN                   ISSN 0027-8424                               
-JRNL        PMID   6941276                                                      
-JRNL        DOI    10.1073/PNAS.78.4.2179                                       
-REMARK   1                                                                      
-REMARK   1 REFERENCE 1                                                          
-REMARK   1  AUTH   R.E.DICKERSON,H.R.DREW                                       
-REMARK   1  TITL   KINEMATIC MODEL FOR B-DNA                                    
-REMARK   1  REF    PROC.NATL.ACAD.SCI.USA        V.  78  7318 1981              
-REMARK   1  REFN                   ISSN 0027-8424                               
-REMARK   1 REFERENCE 2                                                          
-REMARK   1  AUTH   R.E.DICKERSON,H.R.DREW                                       
-REMARK   1  TITL   STRUCTURE OF A B-DNA DODECAMER. II. INFLUENCE OF             
-REMARK   1  TITL 2 BASE SEQUENCE ON HELIX STRUCTURE                             
-REMARK   1  REF    J.MOL.BIOL.                   V. 149   761 1981              
-REMARK   1  REFN                   ISSN 0022-2836                               
-REMARK   1 REFERENCE 3                                                          
-REMARK   1  AUTH   H.R.DREW,R.E.DICKERSON                                       
-REMARK   1  TITL   STRUCTURE OF A B-DNA DODECAMER. III. GEOMETRY OF             
-REMARK   1  TITL 2 HYDRATION                                                    
-REMARK   1  REF    J.MOL.BIOL.                   V. 151   535 1981              
-REMARK   1  REFN                   ISSN 0022-2836                               
-REMARK   1 REFERENCE 4                                                          
-REMARK   1  AUTH   R.WING,H.R.DREW,T.TAKANO,C.BROKA,S.TANAKA,                   
-REMARK   1  AUTH 2 K.ITAKURA,R.E.DICKERSON                                      
-REMARK   1  TITL   CRYSTAL STRUCTURE ANALYSIS OF A COMPLETE TURN OF             
-REMARK   1  TITL 2 B-DNA                                                        
-REMARK   1  REF    NATURE                        V. 287   755 1980              
-REMARK   1  REFN                   ISSN 0028-0836                               
-REMARK   2                                                                      
-REMARK   2 RESOLUTION.    1.90 ANGSTROMS.                                       
-REMARK   3                                                                      
-REMARK   3 REFINEMENT.                                                          
-REMARK   3   PROGRAM     : JACK-LEVITT                                          
-REMARK   3   AUTHORS     : JACK,LEVITT                                          
-REMARK   3                                                                      
-REMARK   3  DATA USED IN REFINEMENT.                                            
-REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 1.90                           
-REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 8.00                           
-REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
-REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
-REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
-REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : NULL                           
-REMARK   3   NUMBER OF REFLECTIONS             : 2725                           
-REMARK   3                                                                      
-REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
-REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
-REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
-REMARK   3   R VALUE            (WORKING SET) : 0.178                           
-REMARK   3   FREE R VALUE                     : NULL                            
-REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
-REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
-REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
-REMARK   3                                                                      
-REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
-REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
-REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
-REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
-REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
-REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
-REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
-REMARK   3   BIN FREE R VALUE                    : NULL                         
-REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
-REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
-REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
-REMARK   3                                                                      
-REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
-REMARK   3   PROTEIN ATOMS            : 0                                       
-REMARK   3   NUCLEIC ACID ATOMS       : 486                                     
-REMARK   3   HETEROGEN ATOMS          : 0                                       
-REMARK   3   SOLVENT ATOMS            : 80                                      
-REMARK   3                                                                      
-REMARK   3  B VALUES.                                                           
-REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
-REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
-REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
-REMARK   3    B11 (A**2) : NULL                                                 
-REMARK   3    B22 (A**2) : NULL                                                 
-REMARK   3    B33 (A**2) : NULL                                                 
-REMARK   3    B12 (A**2) : NULL                                                 
-REMARK   3    B13 (A**2) : NULL                                                 
-REMARK   3    B23 (A**2) : NULL                                                 
-REMARK   3                                                                      
-REMARK   3  ESTIMATED COORDINATE ERROR.                                         
-REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
-REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
-REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
-REMARK   3                                                                      
-REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
-REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
-REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
-REMARK   3                                                                      
-REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
-REMARK   3   BOND LENGTHS                 (A) : NULL                            
-REMARK   3   BOND ANGLES            (DEGREES) : NULL                            
-REMARK   3   DIHEDRAL ANGLES        (DEGREES) : NULL                            
-REMARK   3   IMPROPER ANGLES        (DEGREES) : NULL                            
-REMARK   3                                                                      
-REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
-REMARK   3                                                                      
-REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
-REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
-REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
-REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
-REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
-REMARK   3                                                                      
-REMARK   3  NCS MODEL : NULL                                                    
-REMARK   3                                                                      
-REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
-REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
-REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
-REMARK   3                                                                      
-REMARK   3  PARAMETER FILE  1  : NULL                                           
-REMARK   3  TOPOLOGY FILE  1   : NULL                                           
-REMARK   3                                                                      
-REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
-REMARK   4                                                                      
-REMARK   4 1BNA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
-REMARK 100                                                                      
-REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
-REMARK 200                                                                      
-REMARK 200 EXPERIMENTAL DETAILS                                                 
-REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
-REMARK 200  DATE OF DATA COLLECTION        : NULL                               
-REMARK 200  TEMPERATURE           (KELVIN) : NULL                               
-REMARK 200  PH                             : NULL                               
-REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
-REMARK 200                                                                      
-REMARK 200  SYNCHROTRON              (Y/N) : N                                  
-REMARK 200  RADIATION SOURCE               : NULL                               
-REMARK 200  BEAMLINE                       : NULL                               
-REMARK 200  X-RAY GENERATOR MODEL          : NULL                               
-REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : NULL                               
-REMARK 200  WAVELENGTH OR RANGE        (A) : NULL                               
-REMARK 200  MONOCHROMATOR                  : NULL                               
-REMARK 200  OPTICS                         : NULL                               
-REMARK 200                                                                      
-REMARK 200  DETECTOR TYPE                  : DIFFRACTOMETER                     
-REMARK 200  DETECTOR MANUFACTURER          : NULL                               
-REMARK 200  INTENSITY-INTEGRATION SOFTWARE : NULL                               
-REMARK 200  DATA SCALING SOFTWARE          : NULL                               
-REMARK 200                                                                      
-REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 5534                               
-REMARK 200  RESOLUTION RANGE HIGH      (A) : 1.900                              
-REMARK 200  RESOLUTION RANGE LOW       (A) : 8.000                              
-REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
-REMARK 200                                                                      
-REMARK 200 OVERALL.                                                             
-REMARK 200  COMPLETENESS FOR RANGE     (%) : NULL                               
-REMARK 200  DATA REDUNDANCY                : NULL                               
-REMARK 200  R MERGE                    (I) : NULL                               
-REMARK 200  R SYM                      (I) : NULL                               
-REMARK 200   FOR THE DATA SET  : NULL                               
-REMARK 200                                                                      
-REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
-REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
-REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
-REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
-REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
-REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
-REMARK 200  R SYM FOR SHELL            (I) : NULL                               
-REMARK 200   FOR SHELL         : NULL                               
-REMARK 200                                                                      
-REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
-REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL                         
-REMARK 200 SOFTWARE USED: NULL                                                  
-REMARK 200 STARTING MODEL: NULL                                                 
-REMARK 200                                                                      
-REMARK 200 REMARK: NULL                                                         
-REMARK 280                                                                      
-REMARK 280 CRYSTAL                                                              
-REMARK 280 SOLVENT CONTENT, VS   (%): NULL                                      
-REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL                     
-REMARK 280                                                                      
-REMARK 280 CRYSTALLIZATION CONDITIONS: VAPOR DIFFUSION, TEMPERATURE 290.00K     
-REMARK 290                                                                      
-REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
-REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
-REMARK 290                                                                      
-REMARK 290      SYMOP   SYMMETRY                                                
-REMARK 290     NNNMMM   OPERATOR                                                
-REMARK 290       1555   X,Y,Z                                                   
-REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
-REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
-REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
-REMARK 290                                                                      
-REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
-REMARK 290           MMM -> TRANSLATION VECTOR                                  
-REMARK 290                                                                      
-REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
-REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
-REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
-REMARK 290 RELATED MOLECULES.                                                   
-REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
-REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
-REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
-REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       12.43500            
-REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
-REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       33.10000            
-REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
-REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       20.19500            
-REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       33.10000            
-REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       12.43500            
-REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       20.19500            
-REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
-REMARK 290                                                                      
-REMARK 290 REMARK: NULL                                                         
-REMARK 300                                                                      
-REMARK 300 BIOMOLECULE: 1                                                       
-REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
-REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
-REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
-REMARK 300 BURIED SURFACE AREA.                                                 
-REMARK 350                                                                      
-REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
-REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
-REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
-REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
-REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
-REMARK 350                                                                      
-REMARK 350 BIOMOLECULE: 1                                                       
-REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
-REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
-REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
-REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
-REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
-REMARK 500                                                                      
-REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
-REMARK 500                                                                      
-REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
-REMARK 500   O    HOH A    62     O    HOH A    77              1.61            
-REMARK 500   OP2  DA  A     6     O    HOH A    65              1.89            
-REMARK 500   OP2  DG  A    10     O    HOH A    70              2.02            
-REMARK 500   O    HOH A    54     O    HOH A    86              2.07            
-REMARK 500   O    HOH A    77     O    HOH B    63              2.09            
-REMARK 500   O    HOH A    31     O    HOH A    99              2.12            
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS                                      
-REMARK 500                                                                      
-REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
-REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
-REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
-REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
-REMARK 500                                                                      
-REMARK 500 STANDARD TABLE:                                                      
-REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)               
-REMARK 500                                                                      
-REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
-REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
-REMARK 500                                                                      
-REMARK 500  M RES CSSEQI ATM1   RES CSSEQI ATM2   DEVIATION                     
-REMARK 500     DC A   1   C5     DC A   1   C6      0.051                       
-REMARK 500     DG A   2   C5     DG A   2   N7     -0.040                       
-REMARK 500     DG A   2   N7     DG A   2   C8      0.036                       
-REMARK 500     DC A   3   C5     DC A   3   C6      0.052                       
-REMARK 500     DG A   4   C5     DG A   4   N7     -0.039                       
-REMARK 500     DG A   4   N7     DG A   4   C8      0.036                       
-REMARK 500     DA A   5   C5     DA A   5   N7     -0.039                       
-REMARK 500     DA A   6   C5     DA A   6   N7     -0.038                       
-REMARK 500     DT A   7   C5     DT A   7   C6      0.056                       
-REMARK 500     DT A   8   C5     DT A   8   C6      0.056                       
-REMARK 500     DC A   9   C5     DC A   9   C6      0.053                       
-REMARK 500     DG A  10   C5     DG A  10   N7     -0.039                       
-REMARK 500     DG A  10   N7     DG A  10   C8      0.036                       
-REMARK 500     DC A  11   C5     DC A  11   C6      0.051                       
-REMARK 500     DG A  12   C5     DG A  12   N7     -0.039                       
-REMARK 500     DC B  13   C5     DC B  13   C6      0.052                       
-REMARK 500     DG B  14   C5     DG B  14   N7     -0.042                       
-REMARK 500     DC B  15   C5     DC B  15   C6      0.049                       
-REMARK 500     DG B  16   C5     DG B  16   N7     -0.040                       
-REMARK 500     DG B  16   N7     DG B  16   C8      0.039                       
-REMARK 500     DA B  17   C5     DA B  17   N7     -0.039                       
-REMARK 500     DA B  18   C5     DA B  18   N7     -0.039                       
-REMARK 500     DT B  19   C5     DT B  19   C6      0.056                       
-REMARK 500     DT B  20   C5     DT B  20   C6      0.051                       
-REMARK 500     DC B  21   C5     DC B  21   C6      0.052                       
-REMARK 500     DG B  22   C5     DG B  22   N7     -0.036                       
-REMARK 500     DG B  22   N7     DG B  22   C8      0.037                       
-REMARK 500     DC B  23   C5     DC B  23   C6      0.051                       
-REMARK 500     DG B  24   C5     DG B  24   N7     -0.039                       
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
-REMARK 500                                                                      
-REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
-REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
-REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
-REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
-REMARK 500                                                                      
-REMARK 500 STANDARD TABLE:                                                      
-REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
-REMARK 500                                                                      
-REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
-REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
-REMARK 500                                                                      
-REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
-REMARK 500     DC A   1   C4' -  C3' -  C2' ANGL. DEV. =  -4.8 DEGREES          
-REMARK 500     DC A   1   C3' -  C2' -  C1' ANGL. DEV. =  -6.0 DEGREES          
-REMARK 500     DC A   1   O4' -  C1' -  C2' ANGL. DEV. =  -5.4 DEGREES          
-REMARK 500     DG A   2   O5' -  C5' -  C4' ANGL. DEV. =  -6.8 DEGREES          
-REMARK 500     DG A   2   O4' -  C1' -  N9  ANGL. DEV. =  -5.0 DEGREES          
-REMARK 500     DC A   3   O4' -  C1' -  N1  ANGL. DEV. =  -5.4 DEGREES          
-REMARK 500     DG A   4   C3' -  C2' -  C1' ANGL. DEV. =  -5.2 DEGREES          
-REMARK 500     DA A   5   O4' -  C1' -  C2' ANGL. DEV. =  -4.9 DEGREES          
-REMARK 500     DA A   5   O4' -  C1' -  N9  ANGL. DEV. =  -4.4 DEGREES          
-REMARK 500     DA A   6   O4' -  C1' -  C2' ANGL. DEV. =  -6.1 DEGREES          
-REMARK 500     DT A   7   O5' -  C5' -  C4' ANGL. DEV. =  -6.1 DEGREES          
-REMARK 500     DT A   7   N1  -  C2  -  N3  ANGL. DEV. =   3.7 DEGREES          
-REMARK 500     DT A   7   C2  -  N3  -  C4  ANGL. DEV. =  -4.4 DEGREES          
-REMARK 500     DT A   7   C5  -  C6  -  N1  ANGL. DEV. =  -3.7 DEGREES          
-REMARK 500     DT A   8   O4' -  C1' -  C2' ANGL. DEV. =  -5.4 DEGREES          
-REMARK 500     DT A   8   N1  -  C2  -  N3  ANGL. DEV. =   4.1 DEGREES          
-REMARK 500     DT A   8   C2  -  N3  -  C4  ANGL. DEV. =  -4.9 DEGREES          
-REMARK 500     DT A   8   C5  -  C6  -  N1  ANGL. DEV. =  -4.1 DEGREES          
-REMARK 500     DG A  10   C3' -  C2' -  C1' ANGL. DEV. =  -7.1 DEGREES          
-REMARK 500     DG A  12   O4' -  C1' -  C2' ANGL. DEV. =  -5.9 DEGREES          
-REMARK 500     DC B  13   O4' -  C1' -  N1  ANGL. DEV. =  -4.6 DEGREES          
-REMARK 500     DG B  14   O5' -  C5' -  C4' ANGL. DEV. =  -5.8 DEGREES          
-REMARK 500     DG B  14   O4' -  C1' -  C2' ANGL. DEV. =  -5.2 DEGREES          
-REMARK 500     DG B  14   O4' -  C1' -  N9  ANGL. DEV. =  -5.3 DEGREES          
-REMARK 500     DG B  16   O5' -  C5' -  C4' ANGL. DEV. =  -5.0 DEGREES          
-REMARK 500     DA B  18   O4' -  C1' -  N9  ANGL. DEV. =  -4.4 DEGREES          
-REMARK 500     DT B  19   N1  -  C2  -  N3  ANGL. DEV. =   3.9 DEGREES          
-REMARK 500     DT B  19   C2  -  N3  -  C4  ANGL. DEV. =  -4.9 DEGREES          
-REMARK 500     DT B  19   C5  -  C6  -  N1  ANGL. DEV. =  -4.7 DEGREES          
-REMARK 500     DT B  20   O4' -  C1' -  C2' ANGL. DEV. =  -6.1 DEGREES          
-REMARK 500     DT B  20   O4' -  C1' -  N1  ANGL. DEV. =  -5.2 DEGREES          
-REMARK 500     DT B  20   N1  -  C2  -  N3  ANGL. DEV. =   3.6 DEGREES          
-REMARK 500     DT B  20   C2  -  N3  -  C4  ANGL. DEV. =  -4.4 DEGREES          
-REMARK 500     DT B  20   C5  -  C6  -  N1  ANGL. DEV. =  -4.0 DEGREES          
-REMARK 500     DT B  20   C6  -  C5  -  C7  ANGL. DEV. =  -3.6 DEGREES          
-REMARK 500     DC B  21   O4' -  C1' -  N1  ANGL. DEV. =  -7.1 DEGREES          
-REMARK 500     DG B  22   C3' -  C2' -  C1' ANGL. DEV. =  -6.8 DEGREES          
-REMARK 500     DG B  22   O4' -  C1' -  N9  ANGL. DEV. =   1.9 DEGREES          
-REMARK 500     DG B  24   O5' -  C5' -  C4' ANGL. DEV. =  -5.5 DEGREES          
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 525                                                                      
-REMARK 525 SOLVENT                                                              
-REMARK 525                                                                      
-REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
-REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
-REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
-REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
-REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
-REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
-REMARK 525 NUMBER; I=INSERTION CODE):                                           
-REMARK 525                                                                      
-REMARK 525  M RES CSSEQI                                                        
-REMARK 525    HOH A  89        DISTANCE =  6.29 ANGSTROMS                       
-REMARK 525    HOH B  94        DISTANCE =  5.58 ANGSTROMS                       
-DBREF  1BNA A    1    12  PDB    1BNA     1BNA             1     12             
-DBREF  1BNA B   13    24  PDB    1BNA     1BNA            13     24             
-SEQRES   1 A   12   DC  DG  DC  DG  DA  DA  DT  DT  DC  DG  DC  DG              
-SEQRES   1 B   12   DC  DG  DC  DG  DA  DA  DT  DT  DC  DG  DC  DG              
-FORMUL   3  HOH   *80(H2 O)                                                     
-CRYST1   24.870   40.390   66.200  90.00  90.00  90.00 P 21 21 21    8          
-ORIGX1      1.000000  0.000000  0.000000        0.00000                         
-ORIGX2      0.000000  1.000000  0.000000        0.00000                         
-ORIGX3      0.000000  0.000000  1.000000        0.00000                         
-SCALE1      0.040209  0.000000  0.000000        0.00000                         
-SCALE2      0.000000  0.024759  0.000000        0.00000                         
-SCALE3      0.000000  0.000000  0.015106        0.00000                         
-ATOM      1  O5'  DC A   1      18.935  34.195  25.617  1.00 64.35           O  
-ATOM      2  C5'  DC A   1      19.130  33.921  24.219  1.00 44.69           C  
-ATOM      3  C4'  DC A   1      19.961  32.668  24.100  1.00 31.28           C  
-ATOM      4  O4'  DC A   1      19.360  31.583  24.852  1.00 37.45           O  
-ATOM      5  C3'  DC A   1      20.172  32.122  22.694  1.00 46.72           C  
-ATOM      6  O3'  DC A   1      21.350  31.325  22.681  1.00 48.89           O  
-ATOM      7  C2'  DC A   1      18.948  31.223  22.647  1.00 30.88           C  
-ATOM      8  C1'  DC A   1      19.231  30.482  23.944  1.00 36.58           C  
-ATOM      9  N1   DC A   1      18.070  29.661  24.380  1.00 40.51           N  
-ATOM     10  C2   DC A   1      18.224  28.454  25.015  1.00 16.62           C  
-ATOM     11  O2   DC A   1      19.360  28.014  25.214  1.00 27.75           O  
-ATOM     12  N3   DC A   1      17.143  27.761  25.377  1.00 20.55           N  
-ATOM     13  C4   DC A   1      15.917  28.226  25.120  1.00 34.72           C  
-ATOM     14  N4   DC A   1      14.828  27.477  25.444  1.00 40.31           N  
-ATOM     15  C5   DC A   1      15.719  29.442  24.471  1.00 30.78           C  
-ATOM     16  C6   DC A   1      16.843  30.171  24.101  1.00 25.90           C  
-ATOM     17  P    DG A   2      22.409  31.286  21.483  1.00 58.85           P  
-ATOM     18  OP1  DG A   2      23.536  32.157  21.851  1.00 57.82           O  
-ATOM     19  OP2  DG A   2      21.822  31.459  20.139  1.00 78.33           O  
-ATOM     20  O5'  DG A   2      22.840  29.751  21.498  1.00 40.36           O  
-ATOM     21  C5'  DG A   2      23.543  29.175  22.594  1.00 47.19           C  
-ATOM     22  C4'  DG A   2      23.494  27.709  22.279  1.00 47.81           C  
-ATOM     23  O4'  DG A   2      22.193  27.252  22.674  1.00 38.76           O  
-ATOM     24  C3'  DG A   2      23.693  27.325  20.807  1.00 28.58           C  
-ATOM     25  O3'  DG A   2      24.723  26.320  20.653  1.00 40.44           O  
-ATOM     26  C2'  DG A   2      22.273  26.885  20.416  1.00 21.14           C  
-ATOM     27  C1'  DG A   2      21.721  26.304  21.716  1.00 33.95           C  
-ATOM     28  N9   DG A   2      20.237  26.470  21.780  1.00 34.00           N  
-ATOM     29  C8   DG A   2      19.526  27.584  21.429  1.00 36.47           C  
-ATOM     30  N7   DG A   2      18.207  27.455  21.636  1.00 32.37           N  
-ATOM     31  C5   DG A   2      18.083  26.212  22.142  1.00 15.06           C  
-ATOM     32  C6   DG A   2      16.904  25.525  22.545  1.00 11.88           C  
-ATOM     33  O6   DG A   2      15.739  25.916  22.518  1.00 21.30           O  
-ATOM     34  N1   DG A   2      17.197  24.279  23.037  1.00 15.44           N  
-ATOM     35  C2   DG A   2      18.434  23.717  23.155  1.00  9.63           C  
-ATOM     36  N2   DG A   2      18.508  22.456  23.668  1.00 16.69           N  
-ATOM     37  N3   DG A   2      19.537  24.360  22.770  1.00 30.98           N  
-ATOM     38  C4   DG A   2      19.290  25.594  22.274  1.00 18.56           C  
-ATOM     39  P    DC A   3      25.064  25.621  19.252  1.00 44.67           P  
-ATOM     40  OP1  DC A   3      26.506  25.316  19.220  1.00 53.89           O  
-ATOM     41  OP2  DC A   3      24.559  26.412  18.115  1.00 57.79           O  
-ATOM     42  O5'  DC A   3      24.260  24.246  19.327  1.00 35.42           O  
-ATOM     43  C5'  DC A   3      24.584  23.285  20.335  1.00 45.75           C  
-ATOM     44  C4'  DC A   3      23.523  22.233  20.245  1.00 43.02           C  
-ATOM     45  O4'  DC A   3      22.256  22.844  20.453  1.00 36.85           O  
-ATOM     46  C3'  DC A   3      23.424  21.557  18.903  1.00 40.14           C  
-ATOM     47  O3'  DC A   3      24.121  20.309  18.928  1.00 49.62           O  
-ATOM     48  C2'  DC A   3      21.930  21.406  18.661  1.00 53.79           C  
-ATOM     49  C1'  DC A   3      21.278  21.966  19.909  1.00 22.18           C  
-ATOM     50  N1   DC A   3      20.196  22.889  19.521  1.00 25.44           N  
-ATOM     51  C2   DC A   3      18.909  22.584  19.816  1.00 19.81           C  
-ATOM     52  O2   DC A   3      18.685  21.512  20.382  1.00 29.92           O  
-ATOM     53  N3   DC A   3      17.935  23.447  19.502  1.00 21.59           N  
-ATOM     54  C4   DC A   3      18.217  24.603  18.897  1.00 14.01           C  
-ATOM     55  N4   DC A   3      17.221  25.499  18.629  1.00 26.88           N  
-ATOM     56  C5   DC A   3      19.526  24.945  18.571  1.00 27.59           C  
-ATOM     57  C6   DC A   3      20.537  24.048  18.899  1.00 27.05           C  
-ATOM     58  P    DG A   4      24.249  19.412  17.617  1.00 44.54           P  
-ATOM     59  OP1  DG A   4      25.420  18.535  17.765  1.00 61.90           O  
-ATOM     60  OP2  DG A   4      24.208  20.296  16.440  1.00 37.36           O  
-ATOM     61  O5'  DG A   4      22.931  18.537  17.670  1.00 32.01           O  
-ATOM     62  C5'  DG A   4      22.714  17.625  18.753  1.00 37.89           C  
-ATOM     63  C4'  DG A   4      21.393  16.960  18.505  1.00 53.00           C  
-ATOM     64  O4'  DG A   4      20.353  17.952  18.496  1.00 38.79           O  
-ATOM     65  C3'  DG A   4      21.264  16.229  17.176  1.00 56.72           C  
-ATOM     66  O3'  DG A   4      20.284  15.214  17.238  1.00 64.12           O  
-ATOM     67  C2'  DG A   4      20.793  17.368  16.288  1.00 40.81           C  
-ATOM     68  C1'  DG A   4      19.716  17.901  17.218  1.00 30.52           C  
-ATOM     69  N9   DG A   4      19.305  19.281  16.869  1.00 28.53           N  
-ATOM     70  C8   DG A   4      20.017  20.263  16.232  1.00 27.82           C  
-ATOM     71  N7   DG A   4      19.313  21.394  16.077  1.00 28.01           N  
-ATOM     72  C5   DG A   4      18.121  21.100  16.635  1.00 23.22           C  
-ATOM     73  C6   DG A   4      16.952  21.904  16.749  1.00 29.21           C  
-ATOM     74  O6   DG A   4      16.769  23.057  16.368  1.00 38.58           O  
-ATOM     75  N1   DG A   4      15.933  21.214  17.352  1.00 27.94           N  
-ATOM     76  C2   DG A   4      15.972  19.930  17.816  1.00 23.44           C  
-ATOM     77  N2   DG A   4      14.831  19.416  18.353  1.00 42.64           N  
-ATOM     78  N3   DG A   4      17.068  19.179  17.717  1.00 21.56           N  
-ATOM     79  C4   DG A   4      18.084  19.825  17.121  1.00 23.44           C  
-ATOM     80  P    DA A   5      20.356  13.969  16.245  1.00 57.01           P  
-ATOM     81  OP1  DA A   5      21.116  12.891  16.892  1.00 58.59           O  
-ATOM     82  OP2  DA A   5      20.837  14.423  14.910  1.00 51.96           O  
-ATOM     83  O5'  DA A   5      18.810  13.581  16.161  1.00 47.12           O  
-ATOM     84  C5'  DA A   5      18.015  13.569  17.362  1.00 47.67           C  
-ATOM     85  C4'  DA A   5      16.672  14.088  16.957  1.00 64.79           C  
-ATOM     86  O4'  DA A   5      16.842  15.447  16.561  1.00 47.60           O  
-ATOM     87  C3'  DA A   5      16.019  13.393  15.764  1.00 51.50           C  
-ATOM     88  O3'  DA A   5      14.762  12.796  16.120  1.00 52.18           O  
-ATOM     89  C2'  DA A   5      15.952  14.498  14.696  1.00 45.00           C  
-ATOM     90  C1'  DA A   5      15.851  15.732  15.569  1.00 26.88           C  
-ATOM     91  N9   DA A   5      16.391  16.916  14.867  1.00 16.69           N  
-ATOM     92  C8   DA A   5      17.658  17.103  14.382  1.00 28.14           C  
-ATOM     93  N7   DA A   5      17.863  18.346  13.913  1.00 34.85           N  
-ATOM     94  C5   DA A   5      16.673  18.953  14.098  1.00 22.49           C  
-ATOM     95  C6   DA A   5      16.230  20.279  13.819  1.00 18.12           C  
-ATOM     96  N6   DA A   5      17.045  21.222  13.268  1.00 29.30           N  
-ATOM     97  N1   DA A   5      14.966  20.578  14.118  1.00 27.61           N  
-ATOM     98  C2   DA A   5      14.178  19.652  14.669  1.00 18.53           C  
-ATOM     99  N3   DA A   5      14.463  18.392  14.984  1.00 29.16           N  
-ATOM    100  C4   DA A   5      15.750  18.110  14.661  1.00 15.08           C  
-ATOM    101  P    DA A   6      13.866  12.006  15.063  1.00 43.68           P  
-ATOM    102  OP1  DA A   6      13.028  11.039  15.800  1.00 42.55           O  
-ATOM    103  OP2  DA A   6      14.715  11.499  13.968  1.00 54.20           O  
-ATOM    104  O5'  DA A   6      12.879  13.111  14.480  1.00 28.20           O  
-ATOM    105  C5'  DA A   6      11.802  13.597  15.290  1.00 42.29           C  
-ATOM    106  C4'  DA A   6      11.111  14.603  14.435  1.00 33.23           C  
-ATOM    107  O4'  DA A   6      12.152  15.460  13.962  1.00 41.48           O  
-ATOM    108  C3'  DA A   6      10.417  14.070  13.187  1.00 18.16           C  
-ATOM    109  O3'  DA A   6       9.007  14.369  13.181  1.00 30.42           O  
-ATOM    110  C2'  DA A   6      11.240  14.692  12.061  1.00 52.97           C  
-ATOM    111  C1'  DA A   6      11.699  15.974  12.719  1.00 38.93           C  
-ATOM    112  N9   DA A   6      12.918  16.526  12.078  1.00 19.06           N  
-ATOM    113  C8   DA A   6      14.115  15.899  11.868  1.00 17.83           C  
-ATOM    114  N7   DA A   6      15.049  16.714  11.356  1.00 29.55           N  
-ATOM    115  C5   DA A   6      14.416  17.901  11.246  1.00 19.88           C  
-ATOM    116  C6   DA A   6      14.873  19.187  10.815  1.00 17.26           C  
-ATOM    117  N6   DA A   6      16.161  19.418  10.427  1.00 19.85           N  
-ATOM    118  N1   DA A   6      13.999  20.191  10.852  1.00 17.93           N  
-ATOM    119  C2   DA A   6      12.753  19.962  11.272  1.00 23.00           C  
-ATOM    120  N3   DA A   6      12.210  18.824  11.698  1.00 21.37           N  
-ATOM    121  C4   DA A   6      13.116  17.823  11.657  1.00 15.93           C  
-ATOM    122  P    DT A   7       8.081  14.050  11.915  1.00 40.72           P  
-ATOM    123  OP1  DT A   7       6.668  13.960  12.342  1.00 46.75           O  
-ATOM    124  OP2  DT A   7       8.600  12.894  11.137  1.00 42.53           O  
-ATOM    125  O5'  DT A   7       8.239  15.387  11.076  1.00 35.21           O  
-ATOM    126  C5'  DT A   7       7.907  16.635  11.686  1.00 34.88           C  
-ATOM    127  C4'  DT A   7       8.162  17.628  10.598  1.00 31.45           C  
-ATOM    128  O4'  DT A   7       9.543  17.580  10.279  1.00 46.82           O  
-ATOM    129  C3'  DT A   7       7.461  17.284   9.296  1.00 23.76           C  
-ATOM    130  O3'  DT A   7       6.251  18.034   9.162  1.00 44.27           O  
-ATOM    131  C2'  DT A   7       8.532  17.527   8.223  1.00 26.30           C  
-ATOM    132  C1'  DT A   7       9.644  18.209   9.019  1.00 28.96           C  
-ATOM    133  N1   DT A   7      11.021  17.903   8.565  1.00 20.47           N  
-ATOM    134  C2   DT A   7      11.822  18.923   8.176  1.00 28.01           C  
-ATOM    135  O2   DT A   7      11.383  20.077   8.143  1.00 40.01           O  
-ATOM    136  N3   DT A   7      13.119  18.641   7.852  1.00 27.94           N  
-ATOM    137  C4   DT A   7      13.633  17.372   7.882  1.00 15.14           C  
-ATOM    138  O4   DT A   7      14.830  17.222   7.619  1.00 32.54           O  
-ATOM    139  C5   DT A   7      12.781  16.325   8.235  1.00 10.83           C  
-ATOM    140  C7   DT A   7      13.269  14.902   8.236  1.00 36.33           C  
-ATOM    141  C6   DT A   7      11.465  16.616   8.594  1.00 12.19           C  
-ATOM    142  P    DT A   8       5.384  17.990   7.824  1.00 49.10           P  
-ATOM    143  OP1  DT A   8       4.025  18.444   8.180  1.00 41.11           O  
-ATOM    144  OP2  DT A   8       5.458  16.668   7.160  1.00 39.21           O  
-ATOM    145  O5'  DT A   8       6.086  19.118   6.927  1.00 48.80           O  
-ATOM    146  C5'  DT A   8       6.146  20.478   7.418  1.00 34.73           C  
-ATOM    147  C4'  DT A   8       6.995  21.229   6.438  1.00 28.73           C  
-ATOM    148  O4'  DT A   8       8.188  20.458   6.284  1.00 39.07           O  
-ATOM    149  C3'  DT A   8       6.418  21.332   5.029  1.00 37.88           C  
-ATOM    150  O3'  DT A   8       5.967  22.667   4.696  1.00 52.04           O  
-ATOM    151  C2'  DT A   8       7.513  20.718   4.139  1.00 32.80           C  
-ATOM    152  C1'  DT A   8       8.736  20.855   5.034  1.00 36.58           C  
-ATOM    153  N1   DT A   8       9.823  19.876   4.759  1.00 24.57           N  
-ATOM    154  C2   DT A   8      11.086  20.316   4.494  1.00 19.41           C  
-ATOM    155  O2   DT A   8      11.324  21.516   4.389  1.00 32.74           O  
-ATOM    156  N3   DT A   8      12.094  19.403   4.412  1.00 25.12           N  
-ATOM    157  C4   DT A   8      11.876  18.060   4.551  1.00 31.35           C  
-ATOM    158  O4   DT A   8      12.858  17.317   4.503  1.00 28.53           O  
-ATOM    159  C5   DT A   8      10.569  17.611   4.765  1.00 22.80           C  
-ATOM    160  C7   DT A   8      10.261  16.140   4.896  1.00 24.98           C  
-ATOM    161  C6   DT A   8       9.545  18.548   4.904  1.00 20.28           C  
-ATOM    162  P    DC A   9       5.531  23.071   3.209  1.00 48.97           P  
-ATOM    163  OP1  DC A   9       4.648  24.244   3.269  1.00 62.33           O  
-ATOM    164  OP2  DC A   9       5.010  21.905   2.470  1.00 51.53           O  
-ATOM    165  O5'  DC A   9       6.926  23.547   2.611  1.00 43.99           O  
-ATOM    166  C5'  DC A   9       7.636  24.627   3.249  1.00 50.86           C  
-ATOM    167  C4'  DC A   9       8.897  24.853   2.457  1.00 46.66           C  
-ATOM    168  O4'  DC A   9       9.638  23.627   2.448  1.00 42.69           O  
-ATOM    169  C3'  DC A   9       8.717  25.240   0.998  1.00 56.96           C  
-ATOM    170  O3'  DC A   9       9.470  26.414   0.667  1.00 63.54           O  
-ATOM    171  C2'  DC A   9       9.126  23.965   0.253  1.00 50.41           C  
-ATOM    172  C1'  DC A   9      10.241  23.483   1.157  1.00 41.08           C  
-ATOM    173  N1   DC A   9      10.524  22.022   1.015  1.00 37.23           N  
-ATOM    174  C2   DC A   9      11.814  21.603   0.840  1.00 40.54           C  
-ATOM    175  O2   DC A   9      12.691  22.447   0.670  1.00 43.89           O  
-ATOM    176  N3   DC A   9      12.106  20.297   0.873  1.00 32.57           N  
-ATOM    177  C4   DC A   9      11.141  19.395   1.046  1.00 24.65           C  
-ATOM    178  N4   DC A   9      11.461  18.075   1.089  1.00 27.84           N  
-ATOM    179  C5   DC A   9       9.803  19.775   1.177  1.00 17.61           C  
-ATOM    180  C6   DC A   9       9.499  21.133   1.167  1.00 30.63           C  
-ATOM    181  P    DG A  10       9.055  27.333  -0.581  1.00 65.48           P  
-ATOM    182  OP1  DG A  10       9.496  28.717  -0.258  1.00 59.09           O  
-ATOM    183  OP2  DG A  10       7.632  27.106  -0.947  1.00 45.71           O  
-ATOM    184  O5'  DG A  10       9.954  26.765  -1.771  1.00 70.30           O  
-ATOM    185  C5'  DG A  10      11.382  26.940  -1.720  1.00 71.73           C  
-ATOM    186  C4'  DG A  10      11.972  26.090  -2.802  1.00 58.69           C  
-ATOM    187  O4'  DG A  10      11.802  24.724  -2.404  1.00 41.03           O  
-ATOM    188  C3'  DG A  10      11.327  26.178  -4.188  1.00 45.61           C  
-ATOM    189  O3'  DG A  10      12.311  26.096  -5.214  1.00 52.70           O  
-ATOM    190  C2'  DG A  10      10.414  24.962  -4.186  1.00 36.02           C  
-ATOM    191  C1'  DG A  10      11.429  24.028  -3.587  1.00 50.90           C  
-ATOM    192  N9   DG A  10      10.890  22.713  -3.200  1.00 45.86           N  
-ATOM    193  C8   DG A  10       9.616  22.315  -2.910  1.00 44.49           C  
-ATOM    194  N7   DG A  10       9.541  21.009  -2.613  1.00 39.96           N  
-ATOM    195  C5   DG A  10      10.818  20.588  -2.718  1.00 38.99           C  
-ATOM    196  C6   DG A  10      11.376  19.292  -2.511  1.00 35.78           C  
-ATOM    197  O6   DG A  10      10.813  18.252  -2.179  1.00 34.90           O  
-ATOM    198  N1   DG A  10      12.729  19.299  -2.720  1.00 23.54           N  
-ATOM    199  C2   DG A  10      13.498  20.365  -3.082  1.00  8.73           C  
-ATOM    200  N2   DG A  10      14.834  20.169  -3.237  1.00 23.15           N  
-ATOM    201  N3   DG A  10      12.982  21.573  -3.267  1.00 24.68           N  
-ATOM    202  C4   DG A  10      11.656  21.601  -3.061  1.00 31.53           C  
-ATOM    203  P    DC A  11      12.763  27.421  -5.980  1.00 60.62           P  
-ATOM    204  OP1  DC A  11      12.796  28.572  -5.049  1.00 63.74           O  
-ATOM    205  OP2  DC A  11      11.886  27.542  -7.164  1.00 52.44           O  
-ATOM    206  O5'  DC A  11      14.272  27.086  -6.366  1.00 57.57           O  
-ATOM    207  C5'  DC A  11      15.275  27.108  -5.318  1.00 54.70           C  
-ATOM    208  C4'  DC A  11      16.222  25.946  -5.510  1.00 72.51           C  
-ATOM    209  O4'  DC A  11      15.443  24.754  -5.397  1.00 47.18           O  
-ATOM    210  C3'  DC A  11      16.942  25.827  -6.848  1.00 29.82           C  
-ATOM    211  O3'  DC A  11      18.340  25.511  -6.701  1.00 43.53           O  
-ATOM    212  C2'  DC A  11      16.118  24.767  -7.578  1.00 51.34           C  
-ATOM    213  C1'  DC A  11      15.856  23.836  -6.414  1.00 30.07           C  
-ATOM    214  N1   DC A  11      14.672  22.975  -6.637  1.00 23.25           N  
-ATOM    215  C2   DC A  11      14.802  21.628  -6.529  1.00 20.38           C  
-ATOM    216  O2   DC A  11      15.924  21.178  -6.314  1.00 38.77           O  
-ATOM    217  N3   DC A  11      13.723  20.842  -6.627  1.00 15.92           N  
-ATOM    218  C4   DC A  11      12.515  21.373  -6.836  1.00 15.82           C  
-ATOM    219  N4   DC A  11      11.410  20.574  -6.872  1.00 28.04           N  
-ATOM    220  C5   DC A  11      12.348  22.744  -6.978  1.00 26.17           C  
-ATOM    221  C6   DC A  11      13.470  23.558  -6.869  1.00 35.50           C  
-ATOM    222  P    DG A  12      19.331  25.774  -7.925  1.00 55.98           P  
-ATOM    223  OP1  DG A  12      20.704  25.976  -7.408  1.00 45.83           O  
-ATOM    224  OP2  DG A  12      18.763  26.851  -8.758  1.00 44.26           O  
-ATOM    225  O5'  DG A  12      19.302  24.412  -8.763  1.00 62.63           O  
-ATOM    226  C5'  DG A  12      20.109  23.284  -8.359  1.00 69.50           C  
-ATOM    227  C4'  DG A  12      19.748  22.167  -9.299  1.00 39.92           C  
-ATOM    228  O4'  DG A  12      18.350  21.969  -9.139  1.00 32.00           O  
-ATOM    229  C3'  DG A  12      19.921  22.404 -10.815  1.00 50.39           C  
-ATOM    230  O3'  DG A  12      20.985  21.635 -11.401  1.00 64.13           O  
-ATOM    231  C2'  DG A  12      18.535  22.062 -11.381  1.00 36.18           C  
-ATOM    232  C1'  DG A  12      17.965  21.200 -10.269  1.00 24.79           C  
-ATOM    233  N9   DG A  12      16.493  21.220 -10.265  1.00 28.44           N  
-ATOM    234  C8   DG A  12      15.663  22.289 -10.478  1.00 31.85           C  
-ATOM    235  N7   DG A  12      14.368  21.958 -10.390  1.00 38.26           N  
-ATOM    236  C5   DG A  12      14.388  20.640 -10.102  1.00 28.99           C  
-ATOM    237  C6   DG A  12      13.301  19.742  -9.856  1.00 42.63           C  
-ATOM    238  O6   DG A  12      12.091  19.967  -9.857  1.00 49.17           O  
-ATOM    239  N1   DG A  12      13.750  18.466  -9.625  1.00 40.15           N  
-ATOM    240  C2   DG A  12      15.042  18.043  -9.605  1.00 33.42           C  
-ATOM    241  N2   DG A  12      15.259  16.717  -9.406  1.00 40.53           N  
-ATOM    242  N3   DG A  12      16.061  18.885  -9.792  1.00 37.34           N  
-ATOM    243  C4   DG A  12      15.660  20.156 -10.027  1.00 31.14           C  
-TER     244       DG A  12                                                      
-ATOM    245  O5'  DC B  13       7.458  11.884  -9.070  1.00 66.23           O  
-ATOM    246  C5'  DC B  13       8.252  10.968  -9.854  1.00 71.49           C  
-ATOM    247  C4'  DC B  13       9.714  11.141  -9.512  1.00 56.82           C  
-ATOM    248  O4'  DC B  13      10.144  12.455  -9.908  1.00 57.92           O  
-ATOM    249  C3'  DC B  13      10.103  10.989  -8.055  1.00 34.34           C  
-ATOM    250  O3'  DC B  13      11.293  10.221  -7.904  1.00 42.11           O  
-ATOM    251  C2'  DC B  13      10.254  12.437  -7.607  1.00 29.08           C  
-ATOM    252  C1'  DC B  13      10.896  13.044  -8.837  1.00 38.40           C  
-ATOM    253  N1   DC B  13      10.575  14.487  -8.944  1.00 34.33           N  
-ATOM    254  C2   DC B  13      11.559  15.430  -9.006  1.00 22.98           C  
-ATOM    255  O2   DC B  13      12.725  15.066  -8.932  1.00 50.83           O  
-ATOM    256  N3   DC B  13      11.246  16.714  -9.193  1.00 37.14           N  
-ATOM    257  C4   DC B  13       9.980  17.088  -9.334  1.00 42.60           C  
-ATOM    258  N4   DC B  13       9.698  18.395  -9.589  1.00 54.91           N  
-ATOM    259  C5   DC B  13       8.939  16.162  -9.274  1.00 56.67           C  
-ATOM    260  C6   DC B  13       9.265  14.824  -9.080  1.00 49.21           C  
-ATOM    261  P    DG B  14      11.602   9.510  -6.502  1.00 60.42           P  
-ATOM    262  OP1  DG B  14      11.666   8.032  -6.664  1.00 57.44           O  
-ATOM    263  OP2  DG B  14      10.644  10.010  -5.494  1.00 46.07           O  
-ATOM    264  O5'  DG B  14      13.051  10.094  -6.177  1.00 50.94           O  
-ATOM    265  C5'  DG B  14      14.100  10.021  -7.156  1.00 34.84           C  
-ATOM    266  C4'  DG B  14      15.113  10.992  -6.657  1.00 48.06           C  
-ATOM    267  O4'  DG B  14      14.556  12.300  -6.755  1.00 37.01           O  
-ATOM    268  C3'  DG B  14      15.445  10.806  -5.189  1.00 50.58           C  
-ATOM    269  O3'  DG B  14      16.836  10.560  -5.013  1.00 51.98           O  
-ATOM    270  C2'  DG B  14      14.937  12.100  -4.529  1.00 40.32           C  
-ATOM    271  C1'  DG B  14      15.058  13.086  -5.671  1.00 46.69           C  
-ATOM    272  N9   DG B  14      14.036  14.140  -5.536  1.00 29.17           N  
-ATOM    273  C8   DG B  14      12.710  13.957  -5.259  1.00 23.48           C  
-ATOM    274  N7   DG B  14      12.016  15.103  -5.269  1.00 37.54           N  
-ATOM    275  C5   DG B  14      12.937  16.041  -5.558  1.00 26.27           C  
-ATOM    276  C6   DG B  14      12.761  17.451  -5.710  1.00 40.82           C  
-ATOM    277  O6   DG B  14      11.723  18.111  -5.630  1.00 44.39           O  
-ATOM    278  N1   DG B  14      13.952  18.079  -5.973  1.00 19.52           N  
-ATOM    279  C2   DG B  14      15.171  17.485  -6.107  1.00 18.48           C  
-ATOM    280  N2   DG B  14      16.244  18.292  -6.325  1.00 36.58           N  
-ATOM    281  N3   DG B  14      15.329  16.161  -5.986  1.00 46.96           N  
-ATOM    282  C4   DG B  14      14.179  15.499  -5.721  1.00 35.70           C  
-ATOM    283  P    DC B  15      17.478  10.380  -3.569  1.00 46.26           P  
-ATOM    284  OP1  DC B  15      18.665   9.516  -3.729  1.00 46.07           O  
-ATOM    285  OP2  DC B  15      16.427   9.940  -2.633  1.00 40.43           O  
-ATOM    286  O5'  DC B  15      17.957  11.865  -3.208  1.00 40.97           O  
-ATOM    287  C5'  DC B  15      18.963  12.531  -3.996  1.00 28.78           C  
-ATOM    288  C4'  DC B  15      18.936  13.958  -3.536  1.00 32.84           C  
-ATOM    289  O4'  DC B  15      17.592  14.409  -3.622  1.00 37.24           O  
-ATOM    290  C3'  DC B  15      19.253  14.139  -2.066  1.00 43.98           C  
-ATOM    291  O3'  DC B  15      20.659  14.219  -1.858  1.00 40.90           O  
-ATOM    292  C2'  DC B  15      18.520  15.417  -1.728  1.00 36.26           C  
-ATOM    293  C1'  DC B  15      17.545  15.602  -2.872  1.00 20.54           C  
-ATOM    294  N1   DC B  15      16.145  15.696  -2.428  1.00 23.10           N  
-ATOM    295  C2   DC B  15      15.507  16.886  -2.558  1.00 32.12           C  
-ATOM    296  O2   DC B  15      16.162  17.846  -2.957  1.00 30.04           O  
-ATOM    297  N3   DC B  15      14.209  16.983  -2.264  1.00 32.94           N  
-ATOM    298  C4   DC B  15      13.536  15.919  -1.825  1.00 16.43           C  
-ATOM    299  N4   DC B  15      12.205  16.017  -1.553  1.00 34.91           N  
-ATOM    300  C5   DC B  15      14.164  14.689  -1.652  1.00 22.75           C  
-ATOM    301  C6   DC B  15      15.509  14.584  -1.979  1.00 26.42           C  
-ATOM    302  P    DG B  16      21.304  14.529  -0.436  1.00 42.39           P  
-ATOM    303  OP1  DG B  16      22.696  14.087  -0.524  1.00 60.41           O  
-ATOM    304  OP2  DG B  16      20.488  13.954   0.650  1.00 51.09           O  
-ATOM    305  O5'  DG B  16      21.306  16.117  -0.363  1.00 45.08           O  
-ATOM    306  C5'  DG B  16      22.177  16.876  -1.212  1.00 33.20           C  
-ATOM    307  C4'  DG B  16      21.739  18.292  -1.021  1.00 24.95           C  
-ATOM    308  O4'  DG B  16      20.305  18.225  -1.048  1.00 32.83           O  
-ATOM    309  C3'  DG B  16      22.101  18.959   0.293  1.00 41.12           C  
-ATOM    310  O3'  DG B  16      22.592  20.293   0.097  1.00 53.45           O  
-ATOM    311  C2'  DG B  16      20.820  18.829   1.121  1.00 28.93           C  
-ATOM    312  C1'  DG B  16      19.765  18.985   0.046  1.00 37.44           C  
-ATOM    313  N9   DG B  16      18.513  18.299   0.468  1.00 17.75           N  
-ATOM    314  C8   DG B  16      18.363  17.062   1.039  1.00 17.96           C  
-ATOM    315  N7   DG B  16      17.080  16.744   1.281  1.00 24.14           N  
-ATOM    316  C5   DG B  16      16.400  17.832   0.868  1.00  9.96           C  
-ATOM    317  C6   DG B  16      14.996  18.090   0.882  1.00 18.10           C  
-ATOM    318  O6   DG B  16      14.082  17.378   1.280  1.00 31.13           O  
-ATOM    319  N1   DG B  16      14.712  19.349   0.418  1.00 17.72           N  
-ATOM    320  C2   DG B  16      15.606  20.268  -0.027  1.00 16.23           C  
-ATOM    321  N2   DG B  16      15.134  21.493  -0.382  1.00 33.42           N  
-ATOM    322  N3   DG B  16      16.912  20.017  -0.072  1.00 26.37           N  
-ATOM    323  C4   DG B  16      17.236  18.794   0.384  1.00 31.72           C  
-ATOM    324  P    DA B  17      22.904  21.238   1.339  1.00 46.87           P  
-ATOM    325  OP1  DA B  17      23.994  22.183   1.025  1.00 47.75           O  
-ATOM    326  OP2  DA B  17      23.104  20.390   2.538  1.00 46.81           O  
-ATOM    327  O5'  DA B  17      21.577  22.107   1.390  1.00 39.51           O  
-ATOM    328  C5'  DA B  17      21.216  22.833   0.200  1.00 30.37           C  
-ATOM    329  C4'  DA B  17      20.101  23.788   0.484  1.00 35.43           C  
-ATOM    330  O4'  DA B  17      18.913  23.054   0.816  1.00 43.05           O  
-ATOM    331  C3'  DA B  17      20.347  24.743   1.633  1.00 44.50           C  
-ATOM    332  O3'  DA B  17      19.732  26.010   1.411  1.00 78.59           O  
-ATOM    333  C2'  DA B  17      19.752  23.945   2.791  1.00 44.42           C  
-ATOM    334  C1'  DA B  17      18.497  23.393   2.145  1.00 42.55           C  
-ATOM    335  N9   DA B  17      18.079  22.095   2.758  1.00 34.56           N  
-ATOM    336  C8   DA B  17      18.847  21.020   3.133  1.00 20.07           C  
-ATOM    337  N7   DA B  17      18.114  19.984   3.584  1.00 27.60           N  
-ATOM    338  C5   DA B  17      16.842  20.424   3.488  1.00 18.80           C  
-ATOM    339  C6   DA B  17      15.577  19.817   3.786  1.00 32.58           C  
-ATOM    340  N6   DA B  17      15.448  18.537   4.242  1.00 29.54           N  
-ATOM    341  N1   DA B  17      14.482  20.557   3.593  1.00 35.01           N  
-ATOM    342  C2   DA B  17      14.597  21.801   3.118  1.00 36.47           C  
-ATOM    343  N3   DA B  17      15.700  22.472   2.783  1.00 38.96           N  
-ATOM    344  C4   DA B  17      16.791  21.706   3.002  1.00 28.24           C  
-ATOM    345  P    DA B  18      19.803  27.141   2.526  1.00 46.11           P  
-ATOM    346  OP1  DA B  18      19.796  28.478   1.888  1.00 49.20           O  
-ATOM    347  OP2  DA B  18      20.953  26.858   3.426  1.00 43.48           O  
-ATOM    348  O5'  DA B  18      18.396  26.939   3.241  1.00 40.83           O  
-ATOM    349  C5'  DA B  18      17.203  27.028   2.452  1.00 40.72           C  
-ATOM    350  C4'  DA B  18      16.035  26.958   3.388  1.00 66.52           C  
-ATOM    351  O4'  DA B  18      15.856  25.612   3.850  1.00 44.25           O  
-ATOM    352  C3'  DA B  18      16.101  27.861   4.615  1.00 63.34           C  
-ATOM    353  O3'  DA B  18      14.890  28.608   4.757  1.00 55.65           O  
-ATOM    354  C2'  DA B  18      16.368  26.844   5.724  1.00 34.49           C  
-ATOM    355  C1'  DA B  18      15.561  25.655   5.243  1.00 29.45           C  
-ATOM    356  N9   DA B  18      16.104  24.373   5.755  1.00 20.03           N  
-ATOM    357  C8   DA B  18      17.411  23.967   5.830  1.00 16.51           C  
-ATOM    358  N7   DA B  18      17.539  22.706   6.276  1.00 20.58           N  
-ATOM    359  C5   DA B  18      16.266  22.309   6.480  1.00 21.66           C  
-ATOM    360  C6   DA B  18      15.715  21.073   6.933  1.00 17.93           C  
-ATOM    361  N6   DA B  18      16.483  19.994   7.243  1.00 20.37           N  
-ATOM    362  N1   DA B  18      14.389  20.994   7.036  1.00 20.81           N  
-ATOM    363  C2   DA B  18      13.636  22.041   6.708  1.00 26.77           C  
-ATOM    364  N3   DA B  18      14.019  23.234   6.265  1.00 26.83           N  
-ATOM    365  C4   DA B  18      15.367  23.291   6.174  1.00 27.48           C  
-ATOM    366  P    DT B  19      14.604  29.545   6.020  1.00 48.40           P  
-ATOM    367  OP1  DT B  19      13.792  30.696   5.582  1.00 50.18           O  
-ATOM    368  OP2  DT B  19      15.852  29.836   6.749  1.00 44.42           O  
-ATOM    369  O5'  DT B  19      13.633  28.628   6.885  1.00 53.86           O  
-ATOM    370  C5'  DT B  19      12.398  28.171   6.303  1.00 55.04           C  
-ATOM    371  C4'  DT B  19      11.809  27.217   7.302  1.00 44.86           C  
-ATOM    372  O4'  DT B  19      12.767  26.184   7.534  1.00 48.52           O  
-ATOM    373  C3'  DT B  19      11.515  27.822   8.669  1.00 41.77           C  
-ATOM    374  O3'  DT B  19      10.103  27.952   8.891  1.00 57.02           O  
-ATOM    375  C2'  DT B  19      12.267  26.906   9.630  1.00 39.28           C  
-ATOM    376  C1'  DT B  19      12.426  25.645   8.799  1.00 27.68           C  
-ATOM    377  N1   DT B  19      13.609  24.850   9.205  1.00 21.67           N  
-ATOM    378  C2   DT B  19      13.442  23.575   9.656  1.00 31.71           C  
-ATOM    379  O2   DT B  19      12.311  23.101   9.802  1.00 36.00           O  
-ATOM    380  N3   DT B  19      14.551  22.825   9.913  1.00 24.66           N  
-ATOM    381  C4   DT B  19      15.815  23.321   9.777  1.00 40.64           C  
-ATOM    382  O4   DT B  19      16.755  22.570  10.029  1.00 31.47           O  
-ATOM    383  C5   DT B  19      15.972  24.647   9.362  1.00 31.79           C  
-ATOM    384  C7   DT B  19      17.345  25.239   9.234  1.00 30.05           C  
-ATOM    385  C6   DT B  19      14.844  25.405   9.048  1.00 14.35           C  
-ATOM    386  P    DT B  20       9.513  28.533  10.260  1.00 48.24           P  
-ATOM    387  OP1  DT B  20       8.145  29.007   9.998  1.00 41.28           O  
-ATOM    388  OP2  DT B  20      10.455  29.513  10.841  1.00 53.39           O  
-ATOM    389  O5'  DT B  20       9.395  27.223  11.153  1.00 36.57           O  
-ATOM    390  C5'  DT B  20       8.576  26.148  10.664  1.00 50.41           C  
-ATOM    391  C4'  DT B  20       8.655  25.060  11.678  1.00 32.08           C  
-ATOM    392  O4'  DT B  20      10.003  24.615  11.764  1.00 48.38           O  
-ATOM    393  C3'  DT B  20       8.272  25.471  13.087  1.00 29.99           C  
-ATOM    394  O3'  DT B  20       7.199  24.657  13.553  1.00 45.14           O  
-ATOM    395  C2'  DT B  20       9.586  25.307  13.860  1.00 32.42           C  
-ATOM    396  C1'  DT B  20      10.190  24.148  13.089  1.00 39.56           C  
-ATOM    397  N1   DT B  20      11.660  24.070  13.205  1.00 20.36           N  
-ATOM    398  C2   DT B  20      12.257  22.880  13.486  1.00 27.55           C  
-ATOM    399  O2   DT B  20      11.583  21.866  13.691  1.00 38.33           O  
-ATOM    400  N3   DT B  20      13.620  22.829  13.497  1.00 29.60           N  
-ATOM    401  C4   DT B  20      14.402  23.914  13.225  1.00 30.11           C  
-ATOM    402  O4   DT B  20      15.625  23.764  13.252  1.00 32.92           O  
-ATOM    403  C5   DT B  20      13.774  25.126  12.933  1.00 24.11           C  
-ATOM    404  C7   DT B  20      14.563  26.358  12.612  1.00 23.96           C  
-ATOM    405  C6   DT B  20      12.385  25.187  12.926  1.00 19.78           C  
-ATOM    406  P    DC B  21       6.594  24.823  15.016  1.00 54.73           P  
-ATOM    407  OP1  DC B  21       5.169  24.424  14.987  1.00 53.98           O  
-ATOM    408  OP2  DC B  21       6.870  26.189  15.511  1.00 65.53           O  
-ATOM    409  O5'  DC B  21       7.409  23.731  15.839  1.00 50.67           O  
-ATOM    410  C5'  DC B  21       7.331  22.352  15.433  1.00 60.86           C  
-ATOM    411  C4'  DC B  21       8.100  21.598  16.461  1.00 40.86           C  
-ATOM    412  O4'  DC B  21       9.478  21.902  16.263  1.00 36.88           O  
-ATOM    413  C3'  DC B  21       7.766  22.045  17.879  1.00 53.80           C  
-ATOM    414  O3'  DC B  21       7.036  21.041  18.611  1.00 79.04           O  
-ATOM    415  C2'  DC B  21       9.123  22.414  18.469  1.00 48.43           C  
-ATOM    416  C1'  DC B  21      10.107  21.743  17.523  1.00 36.51           C  
-ATOM    417  N1   DC B  21      11.328  22.556  17.331  1.00 24.72           N  
-ATOM    418  C2   DC B  21      12.534  21.939  17.329  1.00 30.96           C  
-ATOM    419  O2   DC B  21      12.560  20.731  17.579  1.00 34.53           O  
-ATOM    420  N3   DC B  21      13.639  22.639  17.035  1.00 31.69           N  
-ATOM    421  C4   DC B  21      13.560  23.938  16.739  1.00 21.53           C  
-ATOM    422  N4   DC B  21      14.685  24.628  16.404  1.00 23.72           N  
-ATOM    423  C5   DC B  21      12.338  24.609  16.736  1.00 30.74           C  
-ATOM    424  C6   DC B  21      11.193  23.878  17.035  1.00 27.58           C  
-ATOM    425  P    DG B  22       6.509  21.324  20.099  1.00 56.50           P  
-ATOM    426  OP1  DG B  22       5.387  20.397  20.396  1.00 50.81           O  
-ATOM    427  OP2  DG B  22       6.235  22.774  20.306  1.00 53.84           O  
-ATOM    428  O5'  DG B  22       7.767  20.924  20.993  1.00 66.30           O  
-ATOM    429  C5'  DG B  22       8.216  19.559  21.073  1.00 73.42           C  
-ATOM    430  C4'  DG B  22       9.422  19.557  21.977  1.00 42.96           C  
-ATOM    431  O4'  DG B  22      10.493  20.260  21.319  1.00 52.87           O  
-ATOM    432  C3'  DG B  22       9.267  20.267  23.325  1.00 38.51           C  
-ATOM    433  O3'  DG B  22      10.088  19.657  24.293  1.00 60.28           O  
-ATOM    434  C2'  DG B  22       9.751  21.670  22.990  1.00 22.00           C  
-ATOM    435  C1'  DG B  22      10.988  21.226  22.256  1.00 24.85           C  
-ATOM    436  N9   DG B  22      11.599  22.357  21.543  1.00 25.91           N  
-ATOM    437  C8   DG B  22      11.037  23.545  21.159  1.00 23.91           C  
-ATOM    438  N7   DG B  22      11.921  24.362  20.566  1.00 39.18           N  
-ATOM    439  C5   DG B  22      13.072  23.653  20.580  1.00 25.66           C  
-ATOM    440  C6   DG B  22      14.370  24.003  20.102  1.00 28.34           C  
-ATOM    441  O6   DG B  22      14.747  25.057  19.585  1.00 31.85           O  
-ATOM    442  N1   DG B  22      15.268  22.983  20.308  1.00 25.22           N  
-ATOM    443  C2   DG B  22      15.023  21.776  20.891  1.00 11.07           C  
-ATOM    444  N2   DG B  22      16.066  20.914  21.038  1.00 25.92           N  
-ATOM    445  N3   DG B  22      13.815  21.452  21.350  1.00 19.05           N  
-ATOM    446  C4   DG B  22      12.902  22.429  21.151  1.00 23.69           C  
-ATOM    447  P    DC B  23       9.477  18.627  25.340  1.00 55.93           P  
-ATOM    448  OP1  DC B  23       8.767  17.534  24.627  1.00 45.14           O  
-ATOM    449  OP2  DC B  23       8.670  19.409  26.312  1.00 41.61           O  
-ATOM    450  O5'  DC B  23      10.807  18.067  26.034  1.00 59.70           O  
-ATOM    451  C5'  DC B  23      11.688  17.170  25.310  1.00 63.13           C  
-ATOM    452  C4'  DC B  23      13.115  17.573  25.593  1.00 27.86           C  
-ATOM    453  O4'  DC B  23      13.284  18.804  24.893  1.00 50.51           O  
-ATOM    454  C3'  DC B  23      13.441  17.879  27.059  1.00 46.45           C  
-ATOM    455  O3'  DC B  23      14.341  16.938  27.677  1.00 57.21           O  
-ATOM    456  C2'  DC B  23      13.928  19.322  27.025  1.00 68.01           C  
-ATOM    457  C1'  DC B  23      14.312  19.508  25.568  1.00 32.05           C  
-ATOM    458  N1   DC B  23      14.144  20.932  25.170  1.00 23.28           N  
-ATOM    459  C2   DC B  23      15.199  21.595  24.630  1.00 20.62           C  
-ATOM    460  O2   DC B  23      16.257  20.984  24.504  1.00 29.62           O  
-ATOM    461  N3   DC B  23      15.067  22.877  24.257  1.00 39.00           N  
-ATOM    462  C4   DC B  23      13.898  23.510  24.404  1.00 30.44           C  
-ATOM    463  N4   DC B  23      13.771  24.813  24.018  1.00 34.66           N  
-ATOM    464  C5   DC B  23      12.795  22.866  24.967  1.00 27.74           C  
-ATOM    465  C6   DC B  23      12.935  21.540  25.359  1.00 24.58           C  
-ATOM    466  P    DG B  24      14.658  17.064  29.247  1.00 53.70           P  
-ATOM    467  OP1  DG B  24      14.863  15.717  29.825  1.00 61.79           O  
-ATOM    468  OP2  DG B  24      13.633  17.912  29.920  1.00 36.06           O  
-ATOM    469  O5'  DG B  24      16.033  17.880  29.284  1.00 34.06           O  
-ATOM    470  C5'  DG B  24      17.243  17.320  28.742  1.00 46.57           C  
-ATOM    471  C4'  DG B  24      18.208  18.464  28.758  1.00 50.89           C  
-ATOM    472  O4'  DG B  24      17.716  19.428  27.829  1.00 32.02           O  
-ATOM    473  C3'  DG B  24      18.230  19.236  30.058  1.00 30.38           C  
-ATOM    474  O3'  DG B  24      18.978  18.583  31.084  1.00 61.06           O  
-ATOM    475  C2'  DG B  24      18.885  20.519  29.578  1.00 53.33           C  
-ATOM    476  C1'  DG B  24      18.276  20.693  28.188  1.00 35.03           C  
-ATOM    477  N9   DG B  24      17.164  21.659  28.139  1.00 30.25           N  
-ATOM    478  C8   DG B  24      15.874  21.536  28.580  1.00 30.86           C  
-ATOM    479  N7   DG B  24      15.129  22.614  28.308  1.00 44.08           N  
-ATOM    480  C5   DG B  24      15.990  23.436  27.673  1.00 16.87           C  
-ATOM    481  C6   DG B  24      15.765  24.729  27.117  1.00 19.36           C  
-ATOM    482  O6   DG B  24      14.719  25.373  27.067  1.00 33.30           O  
-ATOM    483  N1   DG B  24      16.926  25.257  26.604  1.00 15.78           N  
-ATOM    484  C2   DG B  24      18.157  24.666  26.579  1.00 11.92           C  
-ATOM    485  N2   DG B  24      19.208  25.386  26.096  1.00 29.76           N  
-ATOM    486  N3   DG B  24      18.350  23.438  27.053  1.00 21.95           N  
-ATOM    487  C4   DG B  24      17.231  22.893  27.570  1.00 13.89           C  
-TER     488       DG B  24                                                      
-HETATM  489  O   HOH A  25      19.736  30.706  18.656  1.00 51.86           O  
-HETATM  490  O   HOH A  31      10.879  26.039  -8.906  1.00 47.07           O  
-HETATM  491  O   HOH A  32      18.320  24.816  14.948  1.00 47.72           O  
-HETATM  492  O   HOH A  36       9.821  13.442   8.572  1.00 45.76           O  
-HETATM  493  O   HOH A  38       8.915  15.602  -3.388  1.00 50.97           O  
-HETATM  494  O   HOH A  39      17.505  26.340 -10.581  1.00 51.90           O  
-HETATM  495  O   HOH A  40      28.496  23.515  18.349  1.00 45.37           O  
-HETATM  496  O   HOH A  41      11.346  24.175   4.920  1.00 45.03           O  
-HETATM  497  O   HOH A  50       9.098  16.119   1.277  1.00 51.80           O  
-HETATM  498  O   HOH A  54      16.488  29.195  19.861  1.00 54.92           O  
-HETATM  499  O   HOH A  55      22.078  25.894  15.396  1.00 62.20           O  
-HETATM  500  O   HOH A  58       7.133  14.448   4.647  1.00 57.15           O  
-HETATM  501  O   HOH A  62      14.095  28.151  21.614  1.00 53.85           O  
-HETATM  502  O   HOH A  64      27.164  31.710  20.331  1.00 56.84           O  
-HETATM  503  O   HOH A  65      15.295  11.873  12.209  1.00 57.34           O  
-HETATM  504  O   HOH A  66      18.180  16.604   9.966  1.00 61.52           O  
-HETATM  505  O   HOH A  67       6.216  17.035   1.672  1.00 62.91           O  
-HETATM  506  O   HOH A  70       7.055  25.519  -2.053  1.00 55.96           O  
-HETATM  507  O   HOH A  74      12.454  11.354   9.415  1.00 68.40           O  
-HETATM  508  O   HOH A  76      11.492  29.103  20.090  1.00 67.46           O  
-HETATM  509  O   HOH A  77      14.220  29.189  20.392  1.00 48.22           O  
-HETATM  510  O   HOH A  78       6.138  19.149  13.844  1.00 62.26           O  
-HETATM  511  O   HOH A  79      17.315   9.638  13.392  1.00 65.70           O  
-HETATM  512  O   HOH A  80      18.951  25.757  12.989  1.00 66.47           O  
-HETATM  513  O   HOH A  81      20.460  18.861  12.664  1.00 63.00           O  
-HETATM  514  O   HOH A  82       3.529  19.338  12.599  1.00 65.32           O  
-HETATM  515  O   HOH A  84      16.223  12.351   9.406  1.00 63.59           O  
-HETATM  516  O   HOH A  85      12.989  29.901  -9.282  1.00 64.97           O  
-HETATM  517  O   HOH A  86      17.510  30.569  18.702  1.00 61.79           O  
-HETATM  518  O   HOH A  87      25.377  12.891  19.011  1.00 73.80           O  
-HETATM  519  O   HOH A  88      13.610  15.742  18.593  1.00 69.48           O  
-HETATM  520  O   HOH A  89      18.012  32.598  15.262  1.00 67.52           O  
-HETATM  521  O   HOH A  92       8.723  13.216   6.359  1.00 70.66           O  
-HETATM  522  O   HOH A  97      18.779  13.814  11.704  1.00 71.14           O  
-HETATM  523  O   HOH A  99      12.227  25.192 -10.299  1.00 70.46           O  
-HETATM  524  O   HOH A 100      12.292  30.291  27.102  1.00 73.04           O  
-HETATM  525  O   HOH A 102      20.170  23.000  12.999  1.00 73.63           O  
-HETATM  526  O   HOH B  26      14.354  27.683  16.369  1.00 40.92           O  
-HETATM  527  O   HOH B  27       9.864  22.509   9.123  1.00 39.67           O  
-HETATM  528  O   HOH B  28      19.526  19.144   7.481  1.00 51.15           O  
-HETATM  529  O   HOH B  29      25.754  12.744  -1.835  1.00 51.80           O  
-HETATM  530  O   HOH B  30       7.478  20.604  -9.000  1.00 44.82           O  
-HETATM  531  O   HOH B  33       9.012  24.586   7.009  1.00 43.42           O  
-HETATM  532  O   HOH B  34      10.152  19.917  13.381  1.00 48.04           O  
-HETATM  533  O   HOH B  35       7.764  21.397  11.075  1.00 41.41           O  
-HETATM  534  O   HOH B  37      13.239  14.428   2.049  1.00 55.54           O  
-HETATM  535  O   HOH B  42      12.601  23.000  29.167  1.00 51.36           O  
-HETATM  536  O   HOH B  43      10.440  25.542  24.443  1.00 56.79           O  
-HETATM  537  O   HOH B  44      16.979  28.689  16.284  1.00 50.41           O  
-HETATM  538  O   HOH B  45       4.794  22.966  13.368  1.00 45.95           O  
-HETATM  539  O   HOH B  46       4.208  25.591  10.828  1.00 51.06           O  
-HETATM  540  O   HOH B  47       6.362  24.374   9.188  1.00 51.85           O  
-HETATM  541  O   HOH B  48       7.688  28.411   7.883  1.00 49.33           O  
-HETATM  542  O   HOH B  49      18.379  17.074   4.809  1.00 50.72           O  
-HETATM  543  O   HOH B  51      26.464  23.826   1.396  1.00 53.21           O  
-HETATM  544  O   HOH B  52      11.014  11.318  -2.909  1.00 51.36           O  
-HETATM  545  O   HOH B  53       9.476  27.782  26.498  1.00 60.04           O  
-HETATM  546  O   HOH B  56       5.522  27.411   9.017  1.00 62.36           O  
-HETATM  547  O   HOH B  57      18.456  28.409   8.821  1.00 59.63           O  
-HETATM  548  O   HOH B  59      22.610  15.544   3.846  1.00 57.52           O  
-HETATM  549  O   HOH B  60      24.407  13.162   2.229  1.00 52.30           O  
-HETATM  550  O   HOH B  61       7.988  11.556  -2.976  1.00 59.14           O  
-HETATM  551  O   HOH B  63      14.213  27.722  18.905  1.00 57.29           O  
-HETATM  552  O   HOH B  68      19.101  11.433   1.080  1.00 59.79           O  
-HETATM  553  O   HOH B  69      12.607  10.967   0.261  1.00 60.87           O  
-HETATM  554  O   HOH B  71      15.062  26.024  -0.766  1.00 56.35           O  
-HETATM  555  O   HOH B  72      16.380   6.413  -4.784  1.00 59.07           O  
-HETATM  556  O   HOH B  73      14.059   5.751  -6.198  1.00 56.68           O  
-HETATM  557  O   HOH B  75       9.613  17.039  29.793  1.00 63.48           O  
-HETATM  558  O   HOH B  83      25.276  15.890  -1.301  1.00 64.53           O  
-HETATM  559  O   HOH B  90       2.622  23.030  10.332  1.00 68.01           O  
-HETATM  560  O   HOH B  91      19.701  22.518   9.511  1.00 70.25           O  
-HETATM  561  O   HOH B  93      19.727  29.488   6.155  1.00 69.43           O  
-HETATM  562  O   HOH B  94      17.241  11.563   4.511  1.00 72.18           O  
-HETATM  563  O   HOH B  95      26.545  19.404  -1.091  1.00 70.14           O  
-HETATM  564  O   HOH B  96       9.697  18.315  14.885  1.00 69.10           O  
-HETATM  565  O   HOH B  98      14.292  25.159   2.287  1.00 68.44           O  
-HETATM  566  O   HOH B 101       9.396  27.092  16.993  1.00 72.98           O  
-HETATM  567  O   HOH B 103      19.987  21.691   6.802  1.00 72.66           O  
-HETATM  568  O   HOH B 104      18.692  31.584   4.596  1.00 72.98           O  
-MASTER      355    0    0    0    0    0    0    6  566    2    0    2          
-END                                                                             
diff --git a/moldesign-examples/data/3AID.pdb b/moldesign-examples/data/3AID.pdb
deleted file mode 100644
index 821fd19..0000000
--- a/moldesign-examples/data/3AID.pdb
+++ /dev/null
@@ -1,2354 +0,0 @@
-HEADER    ASPARTYL PROTEASE                       15-MAY-97   3AID              
-TITLE     A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE                          
-TITLE    2 CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND CHEMICAL                  
-TITLE    3 SYNTHESIS OF AN AMINIMIDE PEPTIDE ISOSTERE                           
-COMPND    MOL_ID: 1;                                                            
-COMPND   2 MOLECULE: HUMAN IMMUNODEFICIENCY VIRUS PROTEASE;                     
-COMPND   3 CHAIN: A, B;                                                         
-COMPND   4 SYNONYM: HIV PROTEASE, HIV PR;                                       
-COMPND   5 EC: 3.4.23.16;                                                       
-COMPND   6 ENGINEERED: YES;                                                     
-COMPND   7 MUTATION: YES                                                        
-SOURCE    MOL_ID: 1;                                                            
-SOURCE   2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1;                 
-SOURCE   3 ORGANISM_TAXID: 11676;                                               
-SOURCE   4 VARIANT: SF1 ISOLATE;                                                
-SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
-SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562                                         
-KEYWDS    ASPARTYL PROTEASE, PROTEASE, HIV, PEPTIDE ISOSTERE                    
-KEYWDS   2 INHIBITOR, DRUG DESIGN                                               
-EXPDTA    X-RAY DIFFRACTION                                                     
-AUTHOR    E.E.RUTENBER,R.M.STROUD                                               
-REVDAT   3   24-FEB-09 3AID    1       VERSN                                    
-REVDAT   2   01-APR-03 3AID    1       JRNL                                     
-REVDAT   1   17-SEP-97 3AID    0                                                
-JRNL        AUTH   E.E.RUTENBER,F.MCPHEE,A.P.KAPLAN,S.L.GALLION,                
-JRNL        AUTH 2 J.C.HOGAN JR.,C.S.CRAIK,R.M.STROUD                           
-JRNL        TITL   A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE                 
-JRNL        TITL 2 CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND                   
-JRNL        TITL 3 CHEMICAL SYNTHESIS OF AN AMINIMIDE PEPTIDE                   
-JRNL        TITL 4 ISOSTERE.                                                    
-JRNL        REF    BIOORG.MED.CHEM.              V.   4  1545 1996              
-JRNL        REFN                   ISSN 0968-0896                               
-JRNL        PMID   8894111                                                      
-JRNL        DOI    10.1016/0968-0896(96)00147-2                                 
-REMARK   1                                                                      
-REMARK   2                                                                      
-REMARK   2 RESOLUTION.    2.50 ANGSTROMS.                                       
-REMARK   3                                                                      
-REMARK   3 REFINEMENT.                                                          
-REMARK   3   PROGRAM     : X-PLOR 2.0                                           
-REMARK   3   AUTHORS     : BRUNGER                                              
-REMARK   3                                                                      
-REMARK   3  DATA USED IN REFINEMENT.                                            
-REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50                           
-REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 7.00                           
-REMARK   3   DATA CUTOFF            (SIGMA(F)) : 0.000                          
-REMARK   3   DATA CUTOFF HIGH         (ABS(F)) : NULL                           
-REMARK   3   DATA CUTOFF LOW          (ABS(F)) : NULL                           
-REMARK   3   COMPLETENESS (WORKING+TEST)   (%) : 88.0                           
-REMARK   3   NUMBER OF REFLECTIONS             : 6864                           
-REMARK   3                                                                      
-REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
-REMARK   3   CROSS-VALIDATION METHOD          : NULL                            
-REMARK   3   FREE R VALUE TEST SET SELECTION  : NULL                            
-REMARK   3   R VALUE            (WORKING SET) : 0.180                           
-REMARK   3   FREE R VALUE                     : NULL                            
-REMARK   3   FREE R VALUE TEST SET SIZE   (%) : NULL                            
-REMARK   3   FREE R VALUE TEST SET COUNT      : NULL                            
-REMARK   3   ESTIMATED ERROR OF FREE R VALUE  : NULL                            
-REMARK   3                                                                      
-REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
-REMARK   3   TOTAL NUMBER OF BINS USED           : NULL                         
-REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : NULL                         
-REMARK   3   BIN RESOLUTION RANGE LOW        (A) : NULL                         
-REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : NULL                         
-REMARK   3   REFLECTIONS IN BIN    (WORKING SET) : NULL                         
-REMARK   3   BIN R VALUE           (WORKING SET) : NULL                         
-REMARK   3   BIN FREE R VALUE                    : NULL                         
-REMARK   3   BIN FREE R VALUE TEST SET SIZE  (%) : NULL                         
-REMARK   3   BIN FREE R VALUE TEST SET COUNT     : NULL                         
-REMARK   3   ESTIMATED ERROR OF BIN FREE R VALUE : NULL                         
-REMARK   3                                                                      
-REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
-REMARK   3   PROTEIN ATOMS            : 1846                                    
-REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
-REMARK   3   HETEROGEN ATOMS          : 42                                      
-REMARK   3   SOLVENT ATOMS            : 24                                      
-REMARK   3                                                                      
-REMARK   3  B VALUES.                                                           
-REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
-REMARK   3   MEAN B VALUE      (OVERALL, A**2) : NULL                           
-REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
-REMARK   3    B11 (A**2) : NULL                                                 
-REMARK   3    B22 (A**2) : NULL                                                 
-REMARK   3    B33 (A**2) : NULL                                                 
-REMARK   3    B12 (A**2) : NULL                                                 
-REMARK   3    B13 (A**2) : NULL                                                 
-REMARK   3    B23 (A**2) : NULL                                                 
-REMARK   3                                                                      
-REMARK   3  ESTIMATED COORDINATE ERROR.                                         
-REMARK   3   ESD FROM LUZZATI PLOT        (A) : NULL                            
-REMARK   3   ESD FROM SIGMAA              (A) : NULL                            
-REMARK   3   LOW RESOLUTION CUTOFF        (A) : NULL                            
-REMARK   3                                                                      
-REMARK   3  CROSS-VALIDATED ESTIMATED COORDINATE ERROR.                         
-REMARK   3   ESD FROM C-V LUZZATI PLOT    (A) : NULL                            
-REMARK   3   ESD FROM C-V SIGMAA          (A) : NULL                            
-REMARK   3                                                                      
-REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES.                                   
-REMARK   3   BOND LENGTHS                 (A) : 0.021                           
-REMARK   3   BOND ANGLES            (DEGREES) : 3.50                            
-REMARK   3   DIHEDRAL ANGLES        (DEGREES) : 30.10                           
-REMARK   3   IMPROPER ANGLES        (DEGREES) : 16.40                           
-REMARK   3                                                                      
-REMARK   3  ISOTROPIC THERMAL MODEL : NULL                                      
-REMARK   3                                                                      
-REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.    RMS    SIGMA                
-REMARK   3   MAIN-CHAIN BOND              (A**2) : NULL  ; NULL                 
-REMARK   3   MAIN-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
-REMARK   3   SIDE-CHAIN BOND              (A**2) : NULL  ; NULL                 
-REMARK   3   SIDE-CHAIN ANGLE             (A**2) : NULL  ; NULL                 
-REMARK   3                                                                      
-REMARK   3  NCS MODEL : NULL                                                    
-REMARK   3                                                                      
-REMARK   3  NCS RESTRAINTS.                         RMS   SIGMA/WEIGHT          
-REMARK   3   GROUP  1  POSITIONAL            (A) : NULL  ; NULL                 
-REMARK   3   GROUP  1  B-FACTOR           (A**2) : NULL  ; NULL                 
-REMARK   3                                                                      
-REMARK   3  PARAMETER FILE  1  : PARAM19X.PRO                                   
-REMARK   3  PARAMETER FILE  2  : NULL                                           
-REMARK   3  PARAMETER FILE  3  : NULL                                           
-REMARK   3  TOPOLOGY FILE  1   : TOPH19X.PRO                                    
-REMARK   3  TOPOLOGY FILE  2   : NULL                                           
-REMARK   3  TOPOLOGY FILE  3   : NULL                                           
-REMARK   3                                                                      
-REMARK   3  OTHER REFINEMENT REMARKS: NULL                                      
-REMARK   4                                                                      
-REMARK   4 3AID COMPLIES WITH FORMAT V. 3.15, 01-DEC-08                         
-REMARK 100                                                                      
-REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.                                
-REMARK 200                                                                      
-REMARK 200 EXPERIMENTAL DETAILS                                                 
-REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
-REMARK 200  DATE OF DATA COLLECTION        : JAN-95                             
-REMARK 200  TEMPERATURE           (KELVIN) : 287                                
-REMARK 200  PH                             : 5.4                                
-REMARK 200  NUMBER OF CRYSTALS USED        : 1                                  
-REMARK 200                                                                      
-REMARK 200  SYNCHROTRON              (Y/N) : N                                  
-REMARK 200  RADIATION SOURCE               : ROTATING ANODE                     
-REMARK 200  BEAMLINE                       : NULL                               
-REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU RUH3R                       
-REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
-REMARK 200  WAVELENGTH OR RANGE        (A) : 1.5418                             
-REMARK 200  MONOCHROMATOR                  : GRAPHITE(002)                      
-REMARK 200  OPTICS                         : NULL                               
-REMARK 200                                                                      
-REMARK 200  DETECTOR TYPE                  : AREA DETECTOR                      
-REMARK 200  DETECTOR MANUFACTURER          : SIEMENS                            
-REMARK 200  INTENSITY-INTEGRATION SOFTWARE : SIEMENS                            
-REMARK 200  DATA SCALING SOFTWARE          : SIEMENS                            
-REMARK 200                                                                      
-REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 14215                              
-REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.500                              
-REMARK 200  RESOLUTION RANGE LOW       (A) : 100.000                            
-REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : 0.000                              
-REMARK 200                                                                      
-REMARK 200 OVERALL.                                                             
-REMARK 200  COMPLETENESS FOR RANGE     (%) : 87.0                               
-REMARK 200  DATA REDUNDANCY                : 2.200                              
-REMARK 200  R MERGE                    (I) : 0.08100                            
-REMARK 200  R SYM                      (I) : 0.08100                            
-REMARK 200   FOR THE DATA SET  : NULL                               
-REMARK 200                                                                      
-REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
-REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
-REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
-REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
-REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
-REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
-REMARK 200  R SYM FOR SHELL            (I) : NULL                               
-REMARK 200   FOR SHELL         : NULL                               
-REMARK 200                                                                      
-REMARK 200 DIFFRACTION PROTOCOL: NULL                                           
-REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
-REMARK 200 SOFTWARE USED: X-PLOR 2.0                                            
-REMARK 200 STARTING MODEL: PDB ENTRY 3HVP                                       
-REMARK 200                                                                      
-REMARK 200 REMARK: NULL                                                         
-REMARK 280                                                                      
-REMARK 280 CRYSTAL                                                              
-REMARK 280 SOLVENT CONTENT, VS   (%): 48.04                                     
-REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.37                     
-REMARK 280                                                                      
-REMARK 280 CRYSTALLIZATION CONDITIONS: PH 5.4                                   
-REMARK 290                                                                      
-REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
-REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21                       
-REMARK 290                                                                      
-REMARK 290      SYMOP   SYMMETRY                                                
-REMARK 290     NNNMMM   OPERATOR                                                
-REMARK 290       1555   X,Y,Z                                                   
-REMARK 290       2555   -X+1/2,-Y,Z+1/2                                         
-REMARK 290       3555   -X,Y+1/2,-Z+1/2                                         
-REMARK 290       4555   X+1/2,-Y+1/2,-Z                                         
-REMARK 290                                                                      
-REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
-REMARK 290           MMM -> TRANSLATION VECTOR                                  
-REMARK 290                                                                      
-REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
-REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
-REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
-REMARK 290 RELATED MOLECULES.                                                   
-REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
-REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
-REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
-REMARK 290   SMTRY1   2 -1.000000  0.000000  0.000000       26.55000            
-REMARK 290   SMTRY2   2  0.000000 -1.000000  0.000000        0.00000            
-REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000       31.60000            
-REMARK 290   SMTRY1   3 -1.000000  0.000000  0.000000        0.00000            
-REMARK 290   SMTRY2   3  0.000000  1.000000  0.000000       30.50000            
-REMARK 290   SMTRY3   3  0.000000  0.000000 -1.000000       31.60000            
-REMARK 290   SMTRY1   4  1.000000  0.000000  0.000000       26.55000            
-REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000       30.50000            
-REMARK 290   SMTRY3   4  0.000000  0.000000 -1.000000        0.00000            
-REMARK 290                                                                      
-REMARK 290 REMARK: NULL                                                         
-REMARK 300                                                                      
-REMARK 300 BIOMOLECULE: 1                                                       
-REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
-REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
-REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
-REMARK 300 BURIED SURFACE AREA.                                                 
-REMARK 350                                                                      
-REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
-REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
-REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
-REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
-REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
-REMARK 350                                                                      
-REMARK 350 BIOMOLECULE: 1                                                       
-REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC                           
-REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC                    
-REMARK 350 SOFTWARE USED: PISA                                                  
-REMARK 350 TOTAL BURIED SURFACE AREA: 4910 ANGSTROM**2                          
-REMARK 350 SURFACE AREA OF THE COMPLEX: 9760 ANGSTROM**2                        
-REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -18.0 KCAL/MOL                        
-REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B                                  
-REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
-REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
-REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
-REMARK 480                                                                      
-REMARK 480 ZERO OCCUPANCY ATOM                                                  
-REMARK 480 THE FOLLOWING RESIDUES HAVE ATOMS MODELED WITH ZERO                  
-REMARK 480 OCCUPANCY. THE LOCATION AND PROPERTIES OF THESE ATOMS                
-REMARK 480 MAY NOT BE RELIABLE. (M=MODEL NUMBER; RES=RESIDUE NAME;              
-REMARK 480 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):         
-REMARK 480   M RES C SSEQI ATOMS                                                
-REMARK 480     PHE A   99   O     OXT                                           
-REMARK 480     PHE B   99   O     OXT                                           
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
-REMARK 500                                                                      
-REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
-REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
-REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
-REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
-REMARK 500                                                                      
-REMARK 500 STANDARD TABLE:                                                      
-REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
-REMARK 500                                                                      
-REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
-REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
-REMARK 500                                                                      
-REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
-REMARK 500    ARG A   8   NE  -  CZ  -  NH1 ANGL. DEV. =   3.6 DEGREES          
-REMARK 500    ARG A   8   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.8 DEGREES          
-REMARK 500    GLY B  17   C   -  N   -  CA  ANGL. DEV. = -13.0 DEGREES          
-REMARK 500    ARG B  87   NE  -  CZ  -  NH1 ANGL. DEV. =   3.0 DEGREES          
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: TORSION ANGLES                                             
-REMARK 500                                                                      
-REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
-REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
-REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
-REMARK 500                                                                      
-REMARK 500 STANDARD TABLE:                                                      
-REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
-REMARK 500                                                                      
-REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
-REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
-REMARK 500                                                                      
-REMARK 500  M RES CSSEQI        PSI       PHI                                   
-REMARK 500    GLU A  35      108.21    -41.76                                   
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS                                         
-REMARK 500                                                                      
-REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH          
-REMARK 500 CIS AND TRANS CONFORMATION.  CIS BONDS, IF ANY, ARE LISTED           
-REMARK 500 ON CISPEP RECORDS.  TRANS IS DEFINED AS 180 +/- 30 AND               
-REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.                                  
-REMARK 500                                 MODEL     OMEGA                      
-REMARK 500 PRO B    1     GLN B    2                  131.86                    
-REMARK 500 ASN B   98     PHE B   99                 -122.45                    
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: PLANAR GROUPS                                              
-REMARK 500                                                                      
-REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL                 
-REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE                    
-REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN                    
-REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS                        
-REMARK 500 AN RMSD GREATER THAN THIS VALUE                                      
-REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
-REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
-REMARK 500                                                                      
-REMARK 500  M RES CSSEQI        RMS     TYPE                                    
-REMARK 500    ARG A  87         0.20    SIDE_CHAIN                              
-REMARK 500    ARG B  87         0.13    SIDE_CHAIN                              
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 500                                                                      
-REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
-REMARK 500 SUBTOPIC: CHIRAL CENTERS                                             
-REMARK 500                                                                      
-REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL                     
-REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY                      
-REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN                            
-REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE                   
-REMARK 500                                                                      
-REMARK 500 STANDARD TABLE:                                                      
-REMARK 500 FORMAT: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16)       
-REMARK 500                                                                      
-REMARK 500   M RES CSSEQI    IMPROPER   EXPECTED   FOUND DETAILS                
-REMARK 500     PRO A   1       144.2                     ALPHA-CARBON           
-REMARK 500     PRO B   1       137.7                     ALPHA-CARBON           
-REMARK 500     PHE B  99       141.9                     ALPHA-CARBON           
-REMARK 500                                                                      
-REMARK 500 REMARK: NULL                                                         
-REMARK 800                                                                      
-REMARK 800 SITE                                                                 
-REMARK 800 SITE_IDENTIFIER: AC1                                                 
-REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
-REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ARQ A 401                 
-DBREF  3AID A    1    99  UNP    P03369   POL_HV1A2       57    155             
-DBREF  3AID B    1    99  UNP    P03369   POL_HV1A2       57    155             
-SEQADV 3AID LYS A    7  UNP  P03369    GLN    63 ENGINEERED                     
-SEQADV 3AID LYS B    7  UNP  P03369    GLN    63 ENGINEERED                     
-SEQRES   1 A   99  PRO GLN ILE THR LEU TRP LYS ARG PRO LEU VAL THR ILE          
-SEQRES   2 A   99  ARG ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR          
-SEQRES   3 A   99  GLY ALA ASP ASP THR VAL LEU GLU GLU MET ASN LEU PRO          
-SEQRES   4 A   99  GLY LYS TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY          
-SEQRES   5 A   99  PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE PRO VAL GLU          
-SEQRES   6 A   99  ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY          
-SEQRES   7 A   99  PRO THR PRO VAL ASN ILE ILE GLY ARG ASN LEU LEU THR          
-SEQRES   8 A   99  GLN ILE GLY CYS THR LEU ASN PHE                              
-SEQRES   1 B   99  PRO GLN ILE THR LEU TRP LYS ARG PRO LEU VAL THR ILE          
-SEQRES   2 B   99  ARG ILE GLY GLY GLN LEU LYS GLU ALA LEU LEU ASP THR          
-SEQRES   3 B   99  GLY ALA ASP ASP THR VAL LEU GLU GLU MET ASN LEU PRO          
-SEQRES   4 B   99  GLY LYS TRP LYS PRO LYS MET ILE GLY GLY ILE GLY GLY          
-SEQRES   5 B   99  PHE ILE LYS VAL ARG GLN TYR ASP GLN ILE PRO VAL GLU          
-SEQRES   6 B   99  ILE CYS GLY HIS LYS ALA ILE GLY THR VAL LEU VAL GLY          
-SEQRES   7 B   99  PRO THR PRO VAL ASN ILE ILE GLY ARG ASN LEU LEU THR          
-SEQRES   8 B   99  GLN ILE GLY CYS THR LEU ASN PHE                              
-HET    ARQ  A 401      42                                                       
-HETNAM     ARQ BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-               
-HETNAM   2 ARQ  ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM                
-FORMUL   3  ARQ    C30 H38 N3 O4 1+                                             
-FORMUL   4  HOH   *8(H2 O)                                                      
-HELIX    1   1 ARG A   87  LEU A   90  1                                   4    
-HELIX    2   2 ARG B   87  LEU B   90  1                                   4    
-SHEET    1   A 4 GLN A  18  LEU A  23  0                                        
-SHEET    2   A 4 LEU A  10  ILE A  15 -1  N  ILE A  15   O  GLN A  18           
-SHEET    3   A 4 ILE A  62  ILE A  66 -1  N  GLU A  65   O  ARG A  14           
-SHEET    4   A 4 HIS A  69  GLY A  73 -1  N  GLY A  73   O  ILE A  62           
-SHEET    1   B 3 LYS A  43  GLY A  49  0                                        
-SHEET    2   B 3 GLY A  52  TYR A  59 -1  N  GLN A  58   O  LYS A  43           
-SHEET    3   B 3 VAL A  75  GLY A  78 -1  N  VAL A  77   O  ARG A  57           
-SHEET    1   C 2 THR A  96  ASN A  98  0                                        
-SHEET    2   C 2 THR B  96  ASN B  98 -1  N  ASN B  98   O  THR A  96           
-SHEET    1   D 2 LEU B  10  ILE B  15  0                                        
-SHEET    2   D 2 GLN B  18  LEU B  23 -1  N  ALA B  22   O  VAL B  11           
-SHEET    1   E 3 TRP B  42  GLY B  49  0                                        
-SHEET    2   E 3 GLY B  52  TYR B  59 -1  N  GLN B  58   O  LYS B  43           
-SHEET    3   E 3 VAL B  75  GLY B  78 -1  N  VAL B  77   O  ARG B  57           
-SHEET    1   F 2 ILE B  62  ILE B  66  0                                        
-SHEET    2   F 2 HIS B  69  GLY B  73 -1  N  GLY B  73   O  ILE B  62           
-SITE     1 AC1 10 ASP A  25  GLY A  27  ALA A  28  ILE A  50                    
-SITE     2 AC1 10 HOH A 402  LEU B  23  ASP B  25  GLY B  27                    
-SITE     3 AC1 10 GLY B  49  ILE B  50                                          
-CRYST1   53.100   61.000   63.200  90.00  90.00  90.00 P 21 21 21    8          
-ORIGX1      1.000000  0.000000  0.000000        0.00000                         
-ORIGX2      0.000000  1.000000  0.000000        0.00000                         
-ORIGX3      0.000000  0.000000  1.000000        0.00000                         
-SCALE1      0.018832  0.000000  0.000000        0.00000                         
-SCALE2      0.000000  0.016393  0.000000        0.00000                         
-SCALE3      0.000000  0.000000  0.015823        0.00000                         
-ATOM      1  N   PRO A   1      -2.555   9.253  34.411  1.00 30.60           N  
-ATOM      2  CA  PRO A   1      -1.620   8.250  33.848  1.00 28.31           C  
-ATOM      3  C   PRO A   1      -0.108   8.328  33.944  1.00 23.58           C  
-ATOM      4  O   PRO A   1       0.501   8.910  33.067  1.00 29.57           O  
-ATOM      5  CB  PRO A   1      -2.238   6.879  33.989  1.00 28.94           C  
-ATOM      6  CG  PRO A   1      -3.624   7.314  33.540  1.00 32.55           C  
-ATOM      7  CD  PRO A   1      -3.859   8.575  34.395  1.00 34.64           C  
-ATOM      8  H2  PRO A   1      -2.308   9.752  35.280  0.00  0.00           H  
-ATOM      9  H3  PRO A   1      -2.623  10.035  33.697  0.00  0.00           H  
-ATOM     10  N   GLN A   2       0.519   7.674  34.926  1.00 20.68           N  
-ATOM     11  CA  GLN A   2       1.942   7.366  34.601  1.00 22.20           C  
-ATOM     12  C   GLN A   2       2.286   5.899  34.319  1.00 22.20           C  
-ATOM     13  O   GLN A   2       2.239   5.053  35.212  1.00 24.91           O  
-ATOM     14  CB  GLN A   2       3.002   7.941  35.586  1.00 22.73           C  
-ATOM     15  CG  GLN A   2       4.462   7.592  35.145  1.00 23.29           C  
-ATOM     16  CD  GLN A   2       5.541   8.058  36.132  1.00 23.86           C  
-ATOM     17  OE1 GLN A   2       6.166   9.080  35.963  1.00 21.61           O  
-ATOM     18  NE2 GLN A   2       5.815   7.280  37.164  1.00 21.66           N  
-ATOM     19  H   GLN A   2       0.038   7.260  35.695  1.00 15.00           H  
-ATOM     20 HE21 GLN A   2       6.517   7.687  37.741  1.00 15.00           H  
-ATOM     21 HE22 GLN A   2       5.386   6.401  37.335  1.00 15.00           H  
-ATOM     22  N   ILE A   3       2.606   5.658  33.030  1.00 18.27           N  
-ATOM     23  CA  ILE A   3       2.930   4.304  32.526  1.00 14.22           C  
-ATOM     24  C   ILE A   3       4.436   4.069  32.273  1.00 15.16           C  
-ATOM     25  O   ILE A   3       5.020   4.591  31.332  1.00 20.12           O  
-ATOM     26  CB  ILE A   3       2.076   3.977  31.276  1.00  8.81           C  
-ATOM     27  CG1 ILE A   3       0.614   4.286  31.565  1.00  6.38           C  
-ATOM     28  CG2 ILE A   3       2.170   2.509  30.873  1.00  3.08           C  
-ATOM     29  CD1 ILE A   3      -0.351   3.719  30.518  1.00 10.97           C  
-ATOM     30  H   ILE A   3       2.634   6.454  32.436  1.00 15.00           H  
-ATOM     31  N   THR A   4       5.050   3.270  33.166  1.00 10.39           N  
-ATOM     32  CA  THR A   4       6.416   2.743  32.935  1.00 10.00           C  
-ATOM     33  C   THR A   4       6.599   1.452  32.068  1.00 11.66           C  
-ATOM     34  O   THR A   4       5.793   0.527  32.112  1.00 15.69           O  
-ATOM     35  CB  THR A   4       7.056   2.437  34.248  1.00  4.39           C  
-ATOM     36  OG1 THR A   4       6.473   1.231  34.804  1.00  5.25           O  
-ATOM     37  CG2 THR A   4       6.920   3.635  35.165  1.00  2.00           C  
-ATOM     38  H   THR A   4       4.492   2.965  33.935  1.00 15.00           H  
-ATOM     39  HG1 THR A   4       5.929   0.815  34.136  1.00 15.00           H  
-ATOM     40  N   LEU A   5       7.715   1.398  31.321  1.00  8.84           N  
-ATOM     41  CA  LEU A   5       7.870   0.420  30.235  1.00  7.65           C  
-ATOM     42  C   LEU A   5       8.606  -0.903  30.466  1.00  8.47           C  
-ATOM     43  O   LEU A   5       9.134  -1.511  29.545  1.00  9.06           O  
-ATOM     44  CB  LEU A   5       8.534   1.094  29.034  1.00  6.66           C  
-ATOM     45  CG  LEU A   5       7.818   2.230  28.311  1.00  9.11           C  
-ATOM     46  CD1 LEU A   5       6.305   2.030  28.315  1.00 10.52           C  
-ATOM     47  CD2 LEU A   5       8.236   3.611  28.775  1.00 10.50           C  
-ATOM     48  H   LEU A   5       8.405   2.109  31.468  1.00 15.00           H  
-ATOM     49  N   TRP A   6       8.646  -1.381  31.725  1.00 13.00           N  
-ATOM     50  CA  TRP A   6       9.213  -2.750  31.877  1.00 14.24           C  
-ATOM     51  C   TRP A   6       8.280  -3.867  31.412  1.00 14.81           C  
-ATOM     52  O   TRP A   6       8.651  -5.001  31.168  1.00 16.96           O  
-ATOM     53  CB  TRP A   6       9.687  -3.124  33.289  1.00 14.28           C  
-ATOM     54  CG  TRP A   6      10.074  -1.910  34.088  1.00 20.68           C  
-ATOM     55  CD1 TRP A   6       9.182  -1.145  34.863  1.00 27.93           C  
-ATOM     56  CD2 TRP A   6      11.333  -1.208  34.201  1.00 21.72           C  
-ATOM     57  NE1 TRP A   6       9.777  -0.041  35.406  1.00 26.52           N  
-ATOM     58  CE2 TRP A   6      11.101  -0.027  35.017  1.00 22.61           C  
-ATOM     59  CE3 TRP A   6      12.617  -1.473  33.714  1.00 16.16           C  
-ATOM     60  CZ2 TRP A   6      12.128   0.887  35.290  1.00 20.31           C  
-ATOM     61  CZ3 TRP A   6      13.644  -0.553  34.018  1.00 17.45           C  
-ATOM     62  CH2 TRP A   6      13.406   0.616  34.778  1.00 18.71           C  
-ATOM     63  H   TRP A   6       8.228  -0.834  32.447  1.00 15.00           H  
-ATOM     64  HE1 TRP A   6       9.317   0.632  35.960  1.00 15.00           H  
-ATOM     65  N   LYS A   7       7.017  -3.454  31.284  1.00 12.93           N  
-ATOM     66  CA  LYS A   7       5.990  -4.250  30.643  1.00  9.56           C  
-ATOM     67  C   LYS A   7       5.420  -3.525  29.460  1.00 11.55           C  
-ATOM     68  O   LYS A   7       5.478  -2.299  29.399  1.00 12.41           O  
-ATOM     69  CB  LYS A   7       4.841  -4.432  31.607  1.00 18.71           C  
-ATOM     70  CG  LYS A   7       5.137  -5.278  32.839  1.00 28.83           C  
-ATOM     71  CD  LYS A   7       3.948  -5.219  33.795  1.00 36.81           C  
-ATOM     72  CE  LYS A   7       4.209  -5.975  35.117  1.00 43.42           C  
-ATOM     73  NZ  LYS A   7       3.160  -5.652  36.107  1.00 42.34           N  
-ATOM     74  H   LYS A   7       6.799  -2.518  31.545  1.00 15.00           H  
-ATOM     75  HZ1 LYS A   7       2.887  -4.655  35.991  1.00 15.00           H  
-ATOM     76  HZ2 LYS A   7       2.331  -6.260  35.944  1.00 15.00           H  
-ATOM     77  HZ3 LYS A   7       3.527  -5.810  37.067  1.00 15.00           H  
-ATOM     78  N   ARG A   8       4.801  -4.305  28.535  1.00 12.42           N  
-ATOM     79  CA  ARG A   8       4.091  -3.587  27.449  1.00 10.97           C  
-ATOM     80  C   ARG A   8       3.003  -2.612  27.887  1.00 11.55           C  
-ATOM     81  O   ARG A   8       2.184  -2.938  28.746  1.00 13.27           O  
-ATOM     82  CB  ARG A   8       3.384  -4.517  26.488  1.00  9.39           C  
-ATOM     83  CG  ARG A   8       4.144  -5.748  26.107  1.00  6.80           C  
-ATOM     84  CD  ARG A   8       3.297  -6.581  25.184  1.00 12.73           C  
-ATOM     85  NE  ARG A   8       4.151  -7.669  24.790  1.00 28.15           N  
-ATOM     86  CZ  ARG A   8       4.343  -8.083  23.521  1.00 36.60           C  
-ATOM     87  NH1 ARG A   8       3.598  -7.690  22.490  1.00 33.53           N  
-ATOM     88  NH2 ARG A   8       5.334  -8.947  23.322  1.00 45.16           N  
-ATOM     89  H   ARG A   8       4.761  -5.287  28.694  1.00 15.00           H  
-ATOM     90  HE  ARG A   8       4.684  -8.129  25.500  1.00 15.00           H  
-ATOM     91 HH11 ARG A   8       2.832  -7.063  22.626  1.00 15.00           H  
-ATOM     92 HH12 ARG A   8       3.812  -8.029  21.574  1.00 15.00           H  
-ATOM     93 HH21 ARG A   8       5.883  -9.253  24.101  1.00 15.00           H  
-ATOM     94 HH22 ARG A   8       5.536  -9.289  22.407  1.00 15.00           H  
-ATOM     95  N   PRO A   9       2.957  -1.418  27.265  1.00 10.22           N  
-ATOM     96  CA  PRO A   9       1.838  -0.522  27.644  1.00  9.31           C  
-ATOM     97  C   PRO A   9       0.443  -0.973  27.113  1.00  9.47           C  
-ATOM     98  O   PRO A   9      -0.016  -0.531  26.071  1.00 12.70           O  
-ATOM     99  CB  PRO A   9       2.350   0.830  27.118  1.00  7.49           C  
-ATOM    100  CG  PRO A   9       3.309   0.489  25.949  1.00 10.39           C  
-ATOM    101  CD  PRO A   9       3.886  -0.881  26.272  1.00  7.83           C  
-ATOM    102  N   LEU A  10      -0.222  -1.893  27.855  1.00 10.28           N  
-ATOM    103  CA  LEU A  10      -1.555  -2.420  27.472  1.00  5.59           C  
-ATOM    104  C   LEU A  10      -2.725  -1.865  28.254  1.00  6.30           C  
-ATOM    105  O   LEU A  10      -2.737  -1.938  29.472  1.00  9.79           O  
-ATOM    106  CB  LEU A  10      -1.653  -3.892  27.745  1.00  2.00           C  
-ATOM    107  CG  LEU A  10      -1.056  -4.838  26.734  1.00  2.00           C  
-ATOM    108  CD1 LEU A  10      -1.127  -6.225  27.327  1.00  2.00           C  
-ATOM    109  CD2 LEU A  10      -1.725  -4.792  25.361  1.00  2.00           C  
-ATOM    110  H   LEU A  10       0.241  -2.213  28.683  1.00 15.00           H  
-ATOM    111  N   VAL A  11      -3.701  -1.304  27.534  1.00  8.40           N  
-ATOM    112  CA  VAL A  11      -4.916  -0.688  28.141  1.00 13.91           C  
-ATOM    113  C   VAL A  11      -6.236  -1.349  27.788  1.00 13.86           C  
-ATOM    114  O   VAL A  11      -6.351  -2.140  26.860  1.00 17.89           O  
-ATOM    115  CB  VAL A  11      -5.114   0.850  27.856  1.00 12.10           C  
-ATOM    116  CG1 VAL A  11      -4.279   1.777  28.747  1.00  7.44           C  
-ATOM    117  CG2 VAL A  11      -5.022   1.221  26.378  1.00 11.10           C  
-ATOM    118  H   VAL A  11      -3.481  -1.176  26.579  1.00 15.00           H  
-ATOM    119  N   THR A  12      -7.266  -0.967  28.535  1.00 10.31           N  
-ATOM    120  CA  THR A  12      -8.564  -1.409  28.023  1.00 10.43           C  
-ATOM    121  C   THR A  12      -9.308  -0.344  27.224  1.00 11.24           C  
-ATOM    122  O   THR A  12      -9.366   0.823  27.604  1.00 10.44           O  
-ATOM    123  CB  THR A  12      -9.457  -1.922  29.145  1.00 12.18           C  
-ATOM    124  OG1 THR A  12      -8.702  -2.710  30.069  1.00 17.40           O  
-ATOM    125  CG2 THR A  12     -10.631  -2.754  28.609  1.00 17.57           C  
-ATOM    126  H   THR A  12      -7.147  -0.445  29.378  1.00 15.00           H  
-ATOM    127  HG1 THR A  12      -8.439  -3.503  29.623  1.00 15.00           H  
-ATOM    128  N   ILE A  13      -9.871  -0.754  26.084  1.00  9.17           N  
-ATOM    129  CA  ILE A  13     -10.756   0.212  25.415  1.00 12.06           C  
-ATOM    130  C   ILE A  13     -12.234  -0.216  25.366  1.00 10.83           C  
-ATOM    131  O   ILE A  13     -12.538  -1.399  25.368  1.00  9.79           O  
-ATOM    132  CB  ILE A  13     -10.210   0.567  24.013  1.00 12.82           C  
-ATOM    133  CG1 ILE A  13     -10.268  -0.673  23.102  1.00 13.26           C  
-ATOM    134  CG2 ILE A  13      -8.775   1.089  24.152  1.00 10.61           C  
-ATOM    135  CD1 ILE A  13      -9.741  -0.448  21.680  1.00  8.04           C  
-ATOM    136  H   ILE A  13      -9.726  -1.672  25.742  1.00 15.00           H  
-ATOM    137  N   ARG A  14     -13.131   0.779  25.310  1.00 11.30           N  
-ATOM    138  CA  ARG A  14     -14.522   0.471  24.896  1.00 12.92           C  
-ATOM    139  C   ARG A  14     -15.041   1.080  23.583  1.00 10.44           C  
-ATOM    140  O   ARG A  14     -15.093   2.293  23.409  1.00  7.41           O  
-ATOM    141  CB  ARG A  14     -15.504   0.807  26.012  1.00 14.22           C  
-ATOM    142  CG  ARG A  14     -16.864   0.177  25.793  1.00 17.00           C  
-ATOM    143  CD  ARG A  14     -17.694   0.101  27.077  1.00 26.96           C  
-ATOM    144  NE  ARG A  14     -18.008   1.437  27.592  1.00 36.17           N  
-ATOM    145  CZ  ARG A  14     -19.298   1.876  27.717  1.00 37.70           C  
-ATOM    146  NH1 ARG A  14     -20.333   1.094  27.387  1.00 32.95           N  
-ATOM    147  NH2 ARG A  14     -19.525   3.107  28.183  1.00 36.64           N  
-ATOM    148  H   ARG A  14     -12.790   1.708  25.451  1.00 15.00           H  
-ATOM    149  HE  ARG A  14     -17.264   2.048  27.861  1.00 15.00           H  
-ATOM    150 HH11 ARG A  14     -20.172   0.168  27.046  1.00 15.00           H  
-ATOM    151 HH12 ARG A  14     -21.270   1.431  27.484  1.00 15.00           H  
-ATOM    152 HH21 ARG A  14     -18.757   3.696  28.432  1.00 15.00           H  
-ATOM    153 HH22 ARG A  14     -20.463   3.436  28.281  1.00 15.00           H  
-ATOM    154  N   ILE A  15     -15.430   0.176  22.675  1.00 12.87           N  
-ATOM    155  CA  ILE A  15     -15.898   0.493  21.290  1.00 15.53           C  
-ATOM    156  C   ILE A  15     -17.205  -0.298  20.877  1.00 18.97           C  
-ATOM    157  O   ILE A  15     -17.352  -1.513  21.048  1.00 18.58           O  
-ATOM    158  CB  ILE A  15     -14.683   0.289  20.287  1.00 11.75           C  
-ATOM    159  CG1 ILE A  15     -14.865   0.767  18.845  1.00 16.54           C  
-ATOM    160  CG2 ILE A  15     -14.203  -1.165  20.176  1.00  8.01           C  
-ATOM    161  CD1 ILE A  15     -13.597   0.580  17.968  1.00  8.82           C  
-ATOM    162  H   ILE A  15     -15.304  -0.768  22.981  1.00 15.00           H  
-ATOM    163  N   GLY A  16     -18.222   0.426  20.372  1.00 17.76           N  
-ATOM    164  CA  GLY A  16     -19.516  -0.259  20.088  1.00 19.38           C  
-ATOM    165  C   GLY A  16     -20.301  -1.000  21.233  1.00 24.46           C  
-ATOM    166  O   GLY A  16     -20.991  -1.996  21.018  1.00 24.31           O  
-ATOM    167  H   GLY A  16     -18.033   1.383  20.158  1.00 15.00           H  
-ATOM    168  N   GLY A  17     -20.087  -0.491  22.484  1.00 24.55           N  
-ATOM    169  CA  GLY A  17     -20.430  -1.299  23.661  1.00 24.34           C  
-ATOM    170  C   GLY A  17     -19.445  -2.433  24.070  1.00 27.45           C  
-ATOM    171  O   GLY A  17     -19.508  -2.983  25.156  1.00 29.91           O  
-ATOM    172  H   GLY A  17     -19.559   0.351  22.553  1.00 15.00           H  
-ATOM    173  N   GLN A  18     -18.495  -2.765  23.170  1.00 26.11           N  
-ATOM    174  CA  GLN A  18     -17.478  -3.803  23.456  1.00 20.99           C  
-ATOM    175  C   GLN A  18     -16.203  -3.371  24.218  1.00 15.25           C  
-ATOM    176  O   GLN A  18     -15.635  -2.312  23.997  1.00 11.39           O  
-ATOM    177  CB  GLN A  18     -17.005  -4.489  22.166  1.00 23.80           C  
-ATOM    178  CG  GLN A  18     -18.029  -4.623  21.041  1.00 32.40           C  
-ATOM    179  CD  GLN A  18     -19.152  -5.530  21.478  1.00 38.02           C  
-ATOM    180  OE1 GLN A  18     -18.938  -6.689  21.796  1.00 37.03           O  
-ATOM    181  NE2 GLN A  18     -20.364  -4.962  21.485  1.00 39.34           N  
-ATOM    182  H   GLN A  18     -18.474  -2.254  22.318  1.00 15.00           H  
-ATOM    183 HE21 GLN A  18     -21.093  -5.567  21.790  1.00 15.00           H  
-ATOM    184 HE22 GLN A  18     -20.563  -4.026  21.197  1.00 15.00           H  
-ATOM    185  N   LEU A  19     -15.782  -4.293  25.086  1.00 11.19           N  
-ATOM    186  CA  LEU A  19     -14.556  -4.231  25.893  1.00 13.09           C  
-ATOM    187  C   LEU A  19     -13.336  -5.013  25.346  1.00 15.36           C  
-ATOM    188  O   LEU A  19     -13.250  -6.240  25.418  1.00 17.95           O  
-ATOM    189  CB  LEU A  19     -14.906  -4.687  27.338  1.00 11.59           C  
-ATOM    190  CG  LEU A  19     -14.624  -3.661  28.457  1.00 12.93           C  
-ATOM    191  CD1 LEU A  19     -14.946  -2.235  28.030  1.00 11.72           C  
-ATOM    192  CD2 LEU A  19     -15.342  -3.985  29.758  1.00 11.09           C  
-ATOM    193  H   LEU A  19     -16.371  -5.096  25.148  1.00 15.00           H  
-ATOM    194  N   LYS A  20     -12.370  -4.247  24.790  1.00 14.09           N  
-ATOM    195  CA  LYS A  20     -11.142  -4.882  24.258  1.00 14.64           C  
-ATOM    196  C   LYS A  20      -9.802  -4.451  24.908  1.00 14.53           C  
-ATOM    197  O   LYS A  20      -9.642  -3.401  25.505  1.00 12.98           O  
-ATOM    198  CB  LYS A  20     -11.043  -4.676  22.726  1.00 17.47           C  
-ATOM    199  CG  LYS A  20     -12.017  -5.389  21.788  1.00 19.14           C  
-ATOM    200  CD  LYS A  20     -11.772  -5.048  20.311  1.00 24.53           C  
-ATOM    201  CE  LYS A  20     -11.560  -6.280  19.383  1.00 29.82           C  
-ATOM    202  NZ  LYS A  20     -11.034  -5.893  18.044  1.00 29.67           N  
-ATOM    203  H   LYS A  20     -12.518  -3.255  24.813  1.00 15.00           H  
-ATOM    204  HZ1 LYS A  20     -11.563  -5.071  17.687  1.00 15.00           H  
-ATOM    205  HZ2 LYS A  20     -10.029  -5.641  18.136  1.00 15.00           H  
-ATOM    206  HZ3 LYS A  20     -11.132  -6.685  17.378  1.00 15.00           H  
-ATOM    207  N   GLU A  21      -8.793  -5.297  24.735  1.00 17.16           N  
-ATOM    208  CA  GLU A  21      -7.435  -4.835  25.101  1.00 19.20           C  
-ATOM    209  C   GLU A  21      -6.558  -4.227  23.984  1.00 16.65           C  
-ATOM    210  O   GLU A  21      -6.418  -4.773  22.892  1.00 14.72           O  
-ATOM    211  CB  GLU A  21      -6.673  -5.991  25.757  1.00 27.98           C  
-ATOM    212  CG  GLU A  21      -5.828  -5.575  26.971  1.00 36.72           C  
-ATOM    213  CD  GLU A  21      -6.619  -5.622  28.289  1.00 40.40           C  
-ATOM    214  OE1 GLU A  21      -7.802  -5.261  28.334  1.00 40.04           O  
-ATOM    215  OE2 GLU A  21      -6.026  -6.027  29.287  1.00 43.31           O  
-ATOM    216  H   GLU A  21      -8.967  -6.156  24.259  1.00 15.00           H  
-ATOM    217  N   ALA A  22      -5.972  -3.066  24.276  1.00 14.75           N  
-ATOM    218  CA  ALA A  22      -5.100  -2.434  23.260  1.00 11.83           C  
-ATOM    219  C   ALA A  22      -3.705  -1.932  23.759  1.00  9.55           C  
-ATOM    220  O   ALA A  22      -3.453  -1.775  24.948  1.00  7.28           O  
-ATOM    221  CB  ALA A  22      -5.865  -1.280  22.617  1.00 11.78           C  
-ATOM    222  H   ALA A  22      -6.107  -2.677  25.179  1.00 15.00           H  
-ATOM    223  N   LEU A  23      -2.787  -1.711  22.805  1.00  5.96           N  
-ATOM    224  CA  LEU A  23      -1.397  -1.289  23.114  1.00  4.12           C  
-ATOM    225  C   LEU A  23      -1.118   0.146  22.698  1.00  2.00           C  
-ATOM    226  O   LEU A  23      -1.441   0.552  21.586  1.00  2.00           O  
-ATOM    227  CB  LEU A  23      -0.438  -2.253  22.366  1.00  4.90           C  
-ATOM    228  CG  LEU A  23       1.083  -2.186  22.476  1.00  2.00           C  
-ATOM    229  CD1 LEU A  23       1.571  -2.706  23.809  1.00  7.34           C  
-ATOM    230  CD2 LEU A  23       1.744  -3.023  21.405  1.00  3.18           C  
-ATOM    231  H   LEU A  23      -3.068  -1.872  21.862  1.00 15.00           H  
-ATOM    232  N   LEU A  24      -0.537   0.896  23.624  1.00  2.00           N  
-ATOM    233  CA  LEU A  24      -0.196   2.267  23.300  1.00  2.00           C  
-ATOM    234  C   LEU A  24       1.124   2.367  22.612  1.00  3.88           C  
-ATOM    235  O   LEU A  24       2.176   2.052  23.152  1.00  6.52           O  
-ATOM    236  CB  LEU A  24      -0.090   3.152  24.536  1.00  9.50           C  
-ATOM    237  CG  LEU A  24      -1.255   3.055  25.535  1.00 15.22           C  
-ATOM    238  CD1 LEU A  24      -0.973   3.913  26.770  1.00 12.11           C  
-ATOM    239  CD2 LEU A  24      -2.622   3.353  24.899  1.00 12.26           C  
-ATOM    240  H   LEU A  24      -0.281   0.454  24.486  1.00 15.00           H  
-ATOM    241  N   ASP A  25       1.038   2.790  21.357  1.00  7.69           N  
-ATOM    242  CA  ASP A  25       2.150   2.485  20.441  1.00  7.59           C  
-ATOM    243  C   ASP A  25       2.638   3.731  19.715  1.00  7.44           C  
-ATOM    244  O   ASP A  25       2.305   3.987  18.574  1.00  8.42           O  
-ATOM    245  CB  ASP A  25       1.693   1.332  19.491  1.00 10.29           C  
-ATOM    246  CG  ASP A  25       2.634   0.934  18.354  1.00 14.25           C  
-ATOM    247  OD1 ASP A  25       3.520   1.687  17.966  1.00 15.67           O  
-ATOM    248  OD2 ASP A  25       2.465  -0.161  17.838  1.00 16.99           O  
-ATOM    249  H   ASP A  25       0.142   3.095  21.017  1.00 15.00           H  
-ATOM    250  N   THR A  26       3.487   4.495  20.404  1.00  5.41           N  
-ATOM    251  CA  THR A  26       3.974   5.754  19.819  1.00  2.13           C  
-ATOM    252  C   THR A  26       4.681   5.739  18.455  1.00  2.64           C  
-ATOM    253  O   THR A  26       4.739   6.713  17.725  1.00  4.71           O  
-ATOM    254  CB  THR A  26       4.908   6.402  20.819  1.00  3.16           C  
-ATOM    255  OG1 THR A  26       6.075   5.582  21.010  1.00 10.74           O  
-ATOM    256  CG2 THR A  26       4.172   6.524  22.144  1.00  6.50           C  
-ATOM    257  H   THR A  26       3.761   4.193  21.320  1.00 15.00           H  
-ATOM    258  HG1 THR A  26       6.833   6.097  20.712  1.00 15.00           H  
-ATOM    259  N   GLY A  27       5.240   4.582  18.101  1.00  3.99           N  
-ATOM    260  CA  GLY A  27       5.764   4.489  16.717  1.00  5.22           C  
-ATOM    261  C   GLY A  27       4.807   4.080  15.556  1.00  4.61           C  
-ATOM    262  O   GLY A  27       5.169   3.927  14.399  1.00  3.35           O  
-ATOM    263  H   GLY A  27       5.207   3.817  18.736  1.00 15.00           H  
-ATOM    264  N   ALA A  28       3.519   3.982  15.911  1.00  6.91           N  
-ATOM    265  CA  ALA A  28       2.455   3.921  14.904  1.00  3.02           C  
-ATOM    266  C   ALA A  28       1.731   5.256  14.687  1.00  3.42           C  
-ATOM    267  O   ALA A  28       1.156   5.870  15.572  1.00  3.02           O  
-ATOM    268  CB  ALA A  28       1.433   2.831  15.275  1.00  2.00           C  
-ATOM    269  H   ALA A  28       3.297   4.070  16.878  1.00 15.00           H  
-ATOM    270  N   ASP A  29       1.735   5.695  13.417  1.00  3.92           N  
-ATOM    271  CA  ASP A  29       0.961   6.906  13.082  1.00  6.42           C  
-ATOM    272  C   ASP A  29      -0.564   6.870  13.321  1.00  6.90           C  
-ATOM    273  O   ASP A  29      -1.237   7.831  13.680  1.00  7.18           O  
-ATOM    274  CB  ASP A  29       1.214   7.334  11.621  1.00 10.78           C  
-ATOM    275  CG  ASP A  29       2.652   7.723  11.241  1.00 16.60           C  
-ATOM    276  OD1 ASP A  29       3.473   8.024  12.119  1.00 16.61           O  
-ATOM    277  OD2 ASP A  29       2.937   7.729  10.035  1.00 19.82           O  
-ATOM    278  H   ASP A  29       2.329   5.189  12.788  1.00 15.00           H  
-ATOM    279  N   ASP A  30      -1.060   5.654  13.068  1.00 10.14           N  
-ATOM    280  CA  ASP A  30      -2.488   5.277  13.093  1.00  9.04           C  
-ATOM    281  C   ASP A  30      -2.819   4.094  14.037  1.00 10.66           C  
-ATOM    282  O   ASP A  30      -1.961   3.353  14.529  1.00 10.32           O  
-ATOM    283  CB  ASP A  30      -3.013   4.874  11.694  1.00  8.49           C  
-ATOM    284  CG  ASP A  30      -2.604   5.771  10.511  1.00 12.48           C  
-ATOM    285  OD1 ASP A  30      -2.969   6.951  10.471  1.00 13.46           O  
-ATOM    286  OD2 ASP A  30      -1.929   5.277   9.606  1.00 14.26           O  
-ATOM    287  H   ASP A  30      -0.378   4.955  12.866  1.00 15.00           H  
-ATOM    288  N   THR A  31      -4.147   3.987  14.228  1.00 10.75           N  
-ATOM    289  CA  THR A  31      -4.846   3.005  15.081  1.00  8.58           C  
-ATOM    290  C   THR A  31      -5.458   1.897  14.250  1.00 14.08           C  
-ATOM    291  O   THR A  31      -6.255   2.173  13.366  1.00 17.64           O  
-ATOM    292  CB  THR A  31      -5.964   3.748  15.851  1.00  8.52           C  
-ATOM    293  OG1 THR A  31      -5.386   4.814  16.619  1.00  5.59           O  
-ATOM    294  CG2 THR A  31      -6.900   2.920  16.750  1.00  5.14           C  
-ATOM    295  H   THR A  31      -4.696   4.667  13.750  1.00 15.00           H  
-ATOM    296  HG1 THR A  31      -5.542   5.620  16.140  1.00 15.00           H  
-ATOM    297  N   VAL A  32      -5.041   0.651  14.549  1.00 14.57           N  
-ATOM    298  CA  VAL A  32      -5.394  -0.599  13.818  1.00 11.51           C  
-ATOM    299  C   VAL A  32      -5.834  -1.722  14.783  1.00 12.42           C  
-ATOM    300  O   VAL A  32      -5.219  -2.060  15.809  1.00  9.55           O  
-ATOM    301  CB  VAL A  32      -4.226  -1.172  12.961  1.00 11.77           C  
-ATOM    302  CG1 VAL A  32      -4.659  -2.391  12.146  1.00  7.51           C  
-ATOM    303  CG2 VAL A  32      -3.615  -0.156  11.996  1.00  9.56           C  
-ATOM    304  H   VAL A  32      -4.480   0.606  15.379  1.00 15.00           H  
-ATOM    305  N   LEU A  33      -6.996  -2.262  14.399  1.00  8.46           N  
-ATOM    306  CA  LEU A  33      -7.736  -3.086  15.361  1.00  6.71           C  
-ATOM    307  C   LEU A  33      -8.115  -4.411  14.697  1.00  5.60           C  
-ATOM    308  O   LEU A  33      -8.200  -4.467  13.472  1.00  5.00           O  
-ATOM    309  CB  LEU A  33      -8.939  -2.216  15.805  1.00  9.14           C  
-ATOM    310  CG  LEU A  33      -9.079  -1.598  17.233  1.00 11.97           C  
-ATOM    311  CD1 LEU A  33      -7.885  -0.913  17.897  1.00  8.88           C  
-ATOM    312  CD2 LEU A  33     -10.185  -0.573  17.172  1.00 15.65           C  
-ATOM    313  H   LEU A  33      -7.396  -1.982  13.525  1.00 15.00           H  
-ATOM    314  N   GLU A  34      -8.299  -5.481  15.493  1.00  6.68           N  
-ATOM    315  CA  GLU A  34      -8.591  -6.789  14.850  1.00 10.45           C  
-ATOM    316  C   GLU A  34      -9.937  -6.870  14.168  1.00 11.56           C  
-ATOM    317  O   GLU A  34     -10.780  -6.017  14.371  1.00 13.54           O  
-ATOM    318  CB  GLU A  34      -8.470  -7.969  15.820  1.00 14.09           C  
-ATOM    319  CG  GLU A  34      -7.056  -8.084  16.443  1.00 24.30           C  
-ATOM    320  CD  GLU A  34      -7.025  -8.905  17.749  1.00 33.54           C  
-ATOM    321  OE1 GLU A  34      -8.068  -9.169  18.379  1.00 35.23           O  
-ATOM    322  OE2 GLU A  34      -5.919  -9.262  18.145  1.00 34.97           O  
-ATOM    323  H   GLU A  34      -8.257  -5.324  16.478  1.00 15.00           H  
-ATOM    324  N   GLU A  35     -10.144  -7.918  13.360  1.00 15.87           N  
-ATOM    325  CA  GLU A  35     -11.484  -8.118  12.720  1.00 20.76           C  
-ATOM    326  C   GLU A  35     -12.751  -7.880  13.549  1.00 19.68           C  
-ATOM    327  O   GLU A  35     -13.089  -8.704  14.391  1.00 23.35           O  
-ATOM    328  CB  GLU A  35     -11.714  -9.549  12.214  1.00 20.31           C  
-ATOM    329  CG  GLU A  35     -11.549  -9.697  10.718  1.00 30.20           C  
-ATOM    330  CD  GLU A  35     -12.383  -8.701   9.949  1.00 39.71           C  
-ATOM    331  OE1 GLU A  35     -13.609  -8.709  10.089  1.00 43.68           O  
-ATOM    332  OE2 GLU A  35     -11.784  -7.927   9.198  1.00 46.22           O  
-ATOM    333  H   GLU A  35      -9.364  -8.507  13.177  1.00 15.00           H  
-ATOM    334  N   MET A  36     -13.447  -6.776  13.230  1.00 13.95           N  
-ATOM    335  CA  MET A  36     -14.799  -6.605  13.769  1.00 10.73           C  
-ATOM    336  C   MET A  36     -15.834  -5.918  12.828  1.00 13.63           C  
-ATOM    337  O   MET A  36     -15.547  -5.316  11.794  1.00 11.97           O  
-ATOM    338  CB  MET A  36     -14.754  -5.925  15.136  1.00  6.21           C  
-ATOM    339  CG  MET A  36     -14.475  -4.427  14.916  1.00 14.27           C  
-ATOM    340  SD  MET A  36     -14.218  -3.469  16.396  1.00 15.34           S  
-ATOM    341  CE  MET A  36     -15.640  -3.903  17.405  1.00 13.96           C  
-ATOM    342  H   MET A  36     -13.002  -6.089  12.656  1.00 15.00           H  
-ATOM    343  N   ASN A  37     -17.086  -6.053  13.291  1.00 11.98           N  
-ATOM    344  CA  ASN A  37     -18.179  -5.371  12.623  1.00 13.42           C  
-ATOM    345  C   ASN A  37     -18.578  -4.047  13.255  1.00 16.43           C  
-ATOM    346  O   ASN A  37     -19.012  -3.954  14.394  1.00 16.51           O  
-ATOM    347  CB  ASN A  37     -19.375  -6.301  12.537  1.00 16.24           C  
-ATOM    348  CG  ASN A  37     -18.994  -7.301  11.471  1.00 23.68           C  
-ATOM    349  OD1 ASN A  37     -18.624  -6.954  10.357  1.00 32.36           O  
-ATOM    350  ND2 ASN A  37     -19.029  -8.579  11.848  1.00 18.92           N  
-ATOM    351  H   ASN A  37     -17.210  -6.545  14.147  1.00 15.00           H  
-ATOM    352 HD21 ASN A  37     -18.634  -9.172  11.152  1.00 15.00           H  
-ATOM    353 HD22 ASN A  37     -19.424  -8.895  12.704  1.00 15.00           H  
-ATOM    354  N   LEU A  38     -18.379  -3.018  12.440  1.00 16.56           N  
-ATOM    355  CA  LEU A  38     -18.704  -1.681  12.902  1.00 15.78           C  
-ATOM    356  C   LEU A  38     -19.693  -1.009  11.938  1.00 19.85           C  
-ATOM    357  O   LEU A  38     -19.680  -1.251  10.724  1.00 20.78           O  
-ATOM    358  CB  LEU A  38     -17.348  -0.970  13.021  1.00 14.49           C  
-ATOM    359  CG  LEU A  38     -16.858  -0.246  14.307  1.00  8.64           C  
-ATOM    360  CD1 LEU A  38     -17.074  -0.915  15.666  1.00  5.75           C  
-ATOM    361  CD2 LEU A  38     -15.366  -0.009  14.154  1.00  5.18           C  
-ATOM    362  H   LEU A  38     -17.966  -3.206  11.549  1.00 15.00           H  
-ATOM    363  N   PRO A  39     -20.594  -0.180  12.534  1.00 22.42           N  
-ATOM    364  CA  PRO A  39     -21.611   0.588  11.771  1.00 26.77           C  
-ATOM    365  C   PRO A  39     -21.130   1.539  10.665  1.00 29.54           C  
-ATOM    366  O   PRO A  39     -20.396   2.503  10.868  1.00 29.99           O  
-ATOM    367  CB  PRO A  39     -22.332   1.421  12.823  1.00 24.85           C  
-ATOM    368  CG  PRO A  39     -22.072   0.681  14.122  1.00 28.76           C  
-ATOM    369  CD  PRO A  39     -20.699   0.052  13.959  1.00 21.86           C  
-ATOM    370  N   GLY A  40     -21.657   1.274   9.478  1.00 28.51           N  
-ATOM    371  CA  GLY A  40     -21.516   2.378   8.526  1.00 28.87           C  
-ATOM    372  C   GLY A  40     -20.618   2.162   7.311  1.00 30.87           C  
-ATOM    373  O   GLY A  40     -20.231   1.070   6.911  1.00 29.78           O  
-ATOM    374  H   GLY A  40     -22.057   0.383   9.286  1.00 15.00           H  
-ATOM    375  N   LYS A  41     -20.343   3.293   6.680  1.00 33.12           N  
-ATOM    376  CA  LYS A  41     -19.625   3.137   5.415  1.00 37.91           C  
-ATOM    377  C   LYS A  41     -18.101   3.232   5.504  1.00 38.30           C  
-ATOM    378  O   LYS A  41     -17.526   4.054   6.207  1.00 42.40           O  
-ATOM    379  CB  LYS A  41     -20.195   4.083   4.341  1.00 41.89           C  
-ATOM    380  CG  LYS A  41     -21.035   3.347   3.297  1.00 42.36           C  
-ATOM    381  CD  LYS A  41     -20.669   3.854   1.902  1.00 48.74           C  
-ATOM    382  CE  LYS A  41     -21.210   3.011   0.734  1.00 51.48           C  
-ATOM    383  NZ  LYS A  41     -20.639   3.508  -0.530  1.00 50.33           N  
-ATOM    384  H   LYS A  41     -20.527   4.159   7.137  1.00 15.00           H  
-ATOM    385  HZ1 LYS A  41     -20.796   4.534  -0.598  1.00 15.00           H  
-ATOM    386  HZ2 LYS A  41     -19.617   3.316  -0.550  1.00 15.00           H  
-ATOM    387  HZ3 LYS A  41     -21.094   3.036  -1.338  1.00 15.00           H  
-ATOM    388  N   TRP A  42     -17.466   2.327   4.774  1.00 34.90           N  
-ATOM    389  CA  TRP A  42     -16.020   2.225   4.935  1.00 30.92           C  
-ATOM    390  C   TRP A  42     -15.259   2.241   3.615  1.00 33.72           C  
-ATOM    391  O   TRP A  42     -15.677   1.739   2.572  1.00 35.04           O  
-ATOM    392  CB  TRP A  42     -15.640   0.985   5.734  1.00 24.59           C  
-ATOM    393  CG  TRP A  42     -16.258  -0.178   5.014  1.00 26.07           C  
-ATOM    394  CD1 TRP A  42     -17.588  -0.603   5.142  1.00 27.36           C  
-ATOM    395  CD2 TRP A  42     -15.682  -1.014   3.985  1.00 28.61           C  
-ATOM    396  NE1 TRP A  42     -17.863  -1.611   4.282  1.00 31.74           N  
-ATOM    397  CE2 TRP A  42     -16.714  -1.914   3.550  1.00 31.16           C  
-ATOM    398  CE3 TRP A  42     -14.401  -1.100   3.396  1.00 28.02           C  
-ATOM    399  CZ2 TRP A  42     -16.443  -2.867   2.537  1.00 24.44           C  
-ATOM    400  CZ3 TRP A  42     -14.145  -2.056   2.386  1.00 22.00           C  
-ATOM    401  CH2 TRP A  42     -15.154  -2.938   1.967  1.00 21.98           C  
-ATOM    402  H   TRP A  42     -17.981   1.727   4.167  1.00 15.00           H  
-ATOM    403  HE1 TRP A  42     -18.729  -2.063   4.206  1.00 15.00           H  
-ATOM    404  N   LYS A  43     -14.085   2.847   3.741  1.00 32.75           N  
-ATOM    405  CA  LYS A  43     -13.177   2.907   2.604  1.00 30.62           C  
-ATOM    406  C   LYS A  43     -12.023   1.867   2.694  1.00 27.14           C  
-ATOM    407  O   LYS A  43     -11.369   1.726   3.716  1.00 22.53           O  
-ATOM    408  CB  LYS A  43     -12.716   4.372   2.591  1.00 33.09           C  
-ATOM    409  CG  LYS A  43     -11.786   4.732   1.446  1.00 41.34           C  
-ATOM    410  CD  LYS A  43     -10.974   5.998   1.713  1.00 49.18           C  
-ATOM    411  CE  LYS A  43      -9.514   5.868   1.216  1.00 54.01           C  
-ATOM    412  NZ  LYS A  43      -8.786   4.797   1.932  1.00 50.64           N  
-ATOM    413  H   LYS A  43     -13.846   3.198   4.649  1.00 15.00           H  
-ATOM    414  HZ1 LYS A  43      -8.763   5.005   2.951  1.00 15.00           H  
-ATOM    415  HZ2 LYS A  43      -9.264   3.887   1.778  1.00 15.00           H  
-ATOM    416  HZ3 LYS A  43      -7.812   4.735   1.574  1.00 15.00           H  
-ATOM    417  N   PRO A  44     -11.769   1.125   1.599  1.00 23.46           N  
-ATOM    418  CA  PRO A  44     -10.508   0.364   1.498  1.00 23.08           C  
-ATOM    419  C   PRO A  44      -9.215   1.173   1.381  1.00 22.15           C  
-ATOM    420  O   PRO A  44      -9.090   2.205   0.739  1.00 18.72           O  
-ATOM    421  CB  PRO A  44     -10.712  -0.506   0.266  1.00 23.78           C  
-ATOM    422  CG  PRO A  44     -11.689   0.298  -0.581  1.00 24.22           C  
-ATOM    423  CD  PRO A  44     -12.609   0.980   0.436  1.00 23.63           C  
-ATOM    424  N   LYS A  45      -8.216   0.598   2.050  1.00 25.28           N  
-ATOM    425  CA  LYS A  45      -6.884   1.223   2.149  1.00 23.40           C  
-ATOM    426  C   LYS A  45      -5.758   0.172   2.280  1.00 20.00           C  
-ATOM    427  O   LYS A  45      -5.897  -0.785   3.026  1.00 20.10           O  
-ATOM    428  CB  LYS A  45      -6.924   2.167   3.363  1.00 21.78           C  
-ATOM    429  CG  LYS A  45      -5.932   3.322   3.377  1.00 24.75           C  
-ATOM    430  CD  LYS A  45      -5.897   3.959   4.769  1.00 35.26           C  
-ATOM    431  CE  LYS A  45      -5.082   5.271   4.942  1.00 38.29           C  
-ATOM    432  NZ  LYS A  45      -5.054   5.680   6.371  1.00 38.89           N  
-ATOM    433  H   LYS A  45      -8.468  -0.179   2.630  1.00 15.00           H  
-ATOM    434  HZ1 LYS A  45      -4.624   4.919   6.935  1.00 15.00           H  
-ATOM    435  HZ2 LYS A  45      -4.492   6.549   6.476  1.00 15.00           H  
-ATOM    436  HZ3 LYS A  45      -6.024   5.850   6.706  1.00 15.00           H  
-ATOM    437  N   MET A  46      -4.644   0.367   1.567  1.00 20.42           N  
-ATOM    438  CA  MET A  46      -3.404  -0.401   1.915  1.00 22.45           C  
-ATOM    439  C   MET A  46      -2.345   0.337   2.775  1.00 22.01           C  
-ATOM    440  O   MET A  46      -1.871   1.427   2.447  1.00 22.84           O  
-ATOM    441  CB  MET A  46      -2.621  -0.857   0.685  1.00 21.43           C  
-ATOM    442  CG  MET A  46      -3.433  -1.507  -0.429  1.00 26.00           C  
-ATOM    443  SD  MET A  46      -3.572  -3.280  -0.248  1.00 33.71           S  
-ATOM    444  CE  MET A  46      -1.806  -3.607  -0.201  1.00 33.67           C  
-ATOM    445  H   MET A  46      -4.635   1.130   0.924  1.00 15.00           H  
-ATOM    446  N   ILE A  47      -1.967  -0.307   3.889  1.00 19.66           N  
-ATOM    447  CA  ILE A  47      -0.898   0.272   4.742  1.00 13.85           C  
-ATOM    448  C   ILE A  47       0.461  -0.453   4.862  1.00 10.43           C  
-ATOM    449  O   ILE A  47       0.579  -1.641   5.090  1.00 13.68           O  
-ATOM    450  CB  ILE A  47      -1.466   0.587   6.123  1.00 13.67           C  
-ATOM    451  CG1 ILE A  47      -1.712  -0.683   6.942  1.00 10.96           C  
-ATOM    452  CG2 ILE A  47      -2.734   1.446   5.944  1.00  9.75           C  
-ATOM    453  CD1 ILE A  47      -1.279  -0.564   8.399  1.00  9.43           C  
-ATOM    454  H   ILE A  47      -2.401  -1.189   4.069  1.00 15.00           H  
-ATOM    455  N   GLY A  48       1.541   0.287   4.685  1.00 12.48           N  
-ATOM    456  CA  GLY A  48       2.810  -0.455   4.774  1.00 10.79           C  
-ATOM    457  C   GLY A  48       3.501  -0.450   6.124  1.00  8.62           C  
-ATOM    458  O   GLY A  48       3.690   0.611   6.685  1.00 10.71           O  
-ATOM    459  H   GLY A  48       1.467   1.275   4.566  1.00 15.00           H  
-ATOM    460  N   GLY A  49       3.872  -1.638   6.630  1.00  9.15           N  
-ATOM    461  CA  GLY A  49       4.667  -1.717   7.878  1.00  8.64           C  
-ATOM    462  C   GLY A  49       6.032  -2.371   7.671  1.00 13.08           C  
-ATOM    463  O   GLY A  49       6.401  -2.675   6.548  1.00 11.27           O  
-ATOM    464  H   GLY A  49       3.656  -2.448   6.091  1.00 15.00           H  
-ATOM    465  N   ILE A  50       6.824  -2.604   8.737  1.00 16.21           N  
-ATOM    466  CA  ILE A  50       8.168  -3.023   8.290  1.00 18.38           C  
-ATOM    467  C   ILE A  50       8.324  -4.364   7.545  1.00 19.29           C  
-ATOM    468  O   ILE A  50       9.159  -4.511   6.670  1.00 21.57           O  
-ATOM    469  CB  ILE A  50       9.340  -2.791   9.305  1.00 19.61           C  
-ATOM    470  CG1 ILE A  50       9.950  -4.057   9.888  1.00 21.42           C  
-ATOM    471  CG2 ILE A  50       9.056  -1.788  10.438  1.00 13.44           C  
-ATOM    472  CD1 ILE A  50      11.321  -3.759  10.485  1.00 27.01           C  
-ATOM    473  H   ILE A  50       6.487  -2.493   9.676  1.00 15.00           H  
-ATOM    474  N   GLY A  51       7.463  -5.341   7.897  1.00 19.71           N  
-ATOM    475  CA  GLY A  51       7.553  -6.613   7.154  1.00 14.98           C  
-ATOM    476  C   GLY A  51       6.710  -6.733   5.871  1.00 14.89           C  
-ATOM    477  O   GLY A  51       6.612  -7.796   5.302  1.00 15.83           O  
-ATOM    478  H   GLY A  51       6.725  -5.156   8.547  1.00 15.00           H  
-ATOM    479  N   GLY A  52       6.075  -5.619   5.421  1.00 18.52           N  
-ATOM    480  CA  GLY A  52       5.285  -5.622   4.169  1.00 13.59           C  
-ATOM    481  C   GLY A  52       3.992  -4.783   4.145  1.00 13.84           C  
-ATOM    482  O   GLY A  52       3.774  -3.944   5.001  1.00 14.07           O  
-ATOM    483  H   GLY A  52       6.253  -4.766   5.912  1.00 15.00           H  
-ATOM    484  N   PHE A  53       3.129  -5.045   3.137  1.00 15.75           N  
-ATOM    485  CA  PHE A  53       1.825  -4.369   2.984  1.00 17.32           C  
-ATOM    486  C   PHE A  53       0.629  -5.087   3.565  1.00 23.07           C  
-ATOM    487  O   PHE A  53       0.349  -6.209   3.169  1.00 29.18           O  
-ATOM    488  CB  PHE A  53       1.380  -4.225   1.535  1.00 15.75           C  
-ATOM    489  CG  PHE A  53       1.930  -2.972   0.914  1.00 17.91           C  
-ATOM    490  CD1 PHE A  53       1.601  -1.710   1.440  1.00 23.67           C  
-ATOM    491  CD2 PHE A  53       2.811  -3.091  -0.166  1.00 21.23           C  
-ATOM    492  CE1 PHE A  53       2.265  -0.559   0.964  1.00 25.07           C  
-ATOM    493  CE2 PHE A  53       3.469  -1.951  -0.659  1.00 24.15           C  
-ATOM    494  CZ  PHE A  53       3.232  -0.704  -0.047  1.00 26.52           C  
-ATOM    495  H   PHE A  53       3.394  -5.798   2.536  1.00 15.00           H  
-ATOM    496  N   ILE A  54      -0.129  -4.404   4.444  1.00 22.84           N  
-ATOM    497  CA  ILE A  54      -1.485  -4.944   4.682  1.00 19.56           C  
-ATOM    498  C   ILE A  54      -2.705  -4.183   4.103  1.00 20.37           C  
-ATOM    499  O   ILE A  54      -2.698  -3.007   3.755  1.00 21.02           O  
-ATOM    500  CB  ILE A  54      -1.731  -5.333   6.163  1.00 18.04           C  
-ATOM    501  CG1 ILE A  54      -1.860  -4.152   7.112  1.00 14.47           C  
-ATOM    502  CG2 ILE A  54      -0.682  -6.319   6.686  1.00 12.60           C  
-ATOM    503  CD1 ILE A  54      -2.069  -4.596   8.565  1.00 17.81           C  
-ATOM    504  H   ILE A  54       0.185  -3.510   4.767  1.00 15.00           H  
-ATOM    505  N   LYS A  55      -3.800  -4.939   4.016  1.00 19.34           N  
-ATOM    506  CA  LYS A  55      -5.043  -4.305   3.566  1.00 18.48           C  
-ATOM    507  C   LYS A  55      -6.107  -4.126   4.665  1.00 17.27           C  
-ATOM    508  O   LYS A  55      -6.276  -4.956   5.550  1.00 14.14           O  
-ATOM    509  CB  LYS A  55      -5.582  -5.052   2.347  1.00 22.23           C  
-ATOM    510  CG  LYS A  55      -6.899  -4.551   1.755  1.00 33.21           C  
-ATOM    511  CD  LYS A  55      -7.404  -5.499   0.663  1.00 43.72           C  
-ATOM    512  CE  LYS A  55      -8.898  -5.297   0.373  1.00 50.72           C  
-ATOM    513  NZ  LYS A  55      -9.336  -6.204  -0.702  1.00 52.98           N  
-ATOM    514  H   LYS A  55      -3.763  -5.884   4.331  1.00 15.00           H  
-ATOM    515  HZ1 LYS A  55      -9.059  -7.180  -0.474  1.00 15.00           H  
-ATOM    516  HZ2 LYS A  55     -10.370  -6.152  -0.805  1.00 15.00           H  
-ATOM    517  HZ3 LYS A  55      -8.888  -5.919  -1.596  1.00 15.00           H  
-ATOM    518  N   VAL A  56      -6.764  -2.942   4.573  1.00 18.67           N  
-ATOM    519  CA  VAL A  56      -7.550  -2.360   5.673  1.00 12.05           C  
-ATOM    520  C   VAL A  56      -8.917  -1.786   5.308  1.00  8.82           C  
-ATOM    521  O   VAL A  56      -9.168  -1.353   4.196  1.00 11.63           O  
-ATOM    522  CB  VAL A  56      -6.603  -1.392   6.391  1.00  7.83           C  
-ATOM    523  CG1 VAL A  56      -6.834   0.091   6.224  1.00  2.00           C  
-ATOM    524  CG2 VAL A  56      -6.395  -1.903   7.799  1.00  6.80           C  
-ATOM    525  H   VAL A  56      -6.551  -2.385   3.770  1.00 15.00           H  
-ATOM    526  N   ARG A  57      -9.815  -1.814   6.286  1.00 10.78           N  
-ATOM    527  CA  ARG A  57     -11.066  -1.048   6.164  1.00  8.48           C  
-ATOM    528  C   ARG A  57     -11.091   0.197   7.039  1.00  8.76           C  
-ATOM    529  O   ARG A  57     -11.111   0.145   8.266  1.00  8.67           O  
-ATOM    530  CB  ARG A  57     -12.279  -1.893   6.531  1.00  7.92           C  
-ATOM    531  CG  ARG A  57     -12.585  -3.018   5.549  1.00  9.23           C  
-ATOM    532  CD  ARG A  57     -13.825  -3.819   5.947  1.00 12.88           C  
-ATOM    533  NE  ARG A  57     -13.522  -4.972   6.797  1.00 19.41           N  
-ATOM    534  CZ  ARG A  57     -14.057  -5.084   8.049  1.00 28.57           C  
-ATOM    535  NH1 ARG A  57     -14.670  -4.055   8.653  1.00 29.23           N  
-ATOM    536  NH2 ARG A  57     -14.002  -6.251   8.702  1.00 25.99           N  
-ATOM    537  H   ARG A  57      -9.580  -2.337   7.110  1.00 15.00           H  
-ATOM    538  HE  ARG A  57     -13.012  -5.747   6.424  1.00 15.00           H  
-ATOM    539 HH11 ARG A  57     -14.734  -3.165   8.198  1.00 15.00           H  
-ATOM    540 HH12 ARG A  57     -15.067  -4.176   9.562  1.00 15.00           H  
-ATOM    541 HH21 ARG A  57     -13.559  -7.042   8.279  1.00 15.00           H  
-ATOM    542 HH22 ARG A  57     -14.403  -6.332   9.613  1.00 15.00           H  
-ATOM    543  N   GLN A  58     -11.083   1.339   6.349  1.00  9.36           N  
-ATOM    544  CA  GLN A  58     -11.207   2.635   7.013  1.00  7.13           C  
-ATOM    545  C   GLN A  58     -12.595   3.074   7.512  1.00  7.78           C  
-ATOM    546  O   GLN A  58     -13.454   3.367   6.691  1.00  9.82           O  
-ATOM    547  CB  GLN A  58     -10.584   3.683   6.087  1.00  9.03           C  
-ATOM    548  CG  GLN A  58     -10.344   5.049   6.766  1.00 15.66           C  
-ATOM    549  CD  GLN A  58      -9.510   5.977   5.891  1.00 16.91           C  
-ATOM    550  OE1 GLN A  58      -9.023   5.669   4.822  1.00 22.25           O  
-ATOM    551  NE2 GLN A  58      -9.320   7.175   6.380  1.00 13.90           N  
-ATOM    552  H   GLN A  58     -10.980   1.249   5.365  1.00 15.00           H  
-ATOM    553 HE21 GLN A  58      -8.751   7.678   5.735  1.00 15.00           H  
-ATOM    554 HE22 GLN A  58      -9.668   7.526   7.238  1.00 15.00           H  
-ATOM    555  N   TYR A  59     -12.765   3.179   8.860  1.00  4.58           N  
-ATOM    556  CA  TYR A  59     -13.942   3.885   9.422  1.00  5.07           C  
-ATOM    557  C   TYR A  59     -13.682   5.245  10.081  1.00  7.84           C  
-ATOM    558  O   TYR A  59     -12.843   5.379  10.961  1.00 10.41           O  
-ATOM    559  CB  TYR A  59     -14.720   3.072  10.477  1.00  5.28           C  
-ATOM    560  CG  TYR A  59     -15.178   1.717   9.985  1.00  7.61           C  
-ATOM    561  CD1 TYR A  59     -16.429   1.595   9.367  1.00  7.43           C  
-ATOM    562  CD2 TYR A  59     -14.333   0.601  10.167  1.00 15.35           C  
-ATOM    563  CE1 TYR A  59     -16.870   0.332   8.951  1.00 10.12           C  
-ATOM    564  CE2 TYR A  59     -14.755  -0.666   9.736  1.00 16.82           C  
-ATOM    565  CZ  TYR A  59     -16.046  -0.793   9.181  1.00 16.20           C  
-ATOM    566  OH  TYR A  59     -16.537  -2.052   8.909  1.00 15.62           O  
-ATOM    567  H   TYR A  59     -12.060   2.784   9.452  1.00 15.00           H  
-ATOM    568  HH  TYR A  59     -17.463  -1.979   8.709  1.00 15.00           H  
-ATOM    569  N   ASP A  60     -14.420   6.280   9.634  1.00  8.33           N  
-ATOM    570  CA  ASP A  60     -14.201   7.632  10.191  1.00  8.94           C  
-ATOM    571  C   ASP A  60     -15.146   8.076  11.297  1.00 12.12           C  
-ATOM    572  O   ASP A  60     -16.218   7.526  11.443  1.00 12.98           O  
-ATOM    573  CB  ASP A  60     -14.214   8.715   9.106  1.00  7.49           C  
-ATOM    574  CG  ASP A  60     -13.268   8.367   7.959  1.00 11.05           C  
-ATOM    575  OD1 ASP A  60     -12.124   7.999   8.231  1.00 19.89           O  
-ATOM    576  OD2 ASP A  60     -13.668   8.458   6.796  1.00 11.72           O  
-ATOM    577  H   ASP A  60     -15.187   6.059   9.035  1.00 15.00           H  
-ATOM    578  N   GLN A  61     -14.742   9.086  12.089  1.00 13.98           N  
-ATOM    579  CA  GLN A  61     -15.664   9.514  13.179  1.00 16.08           C  
-ATOM    580  C   GLN A  61     -16.363   8.514  14.188  1.00 14.69           C  
-ATOM    581  O   GLN A  61     -17.532   8.604  14.552  1.00 13.55           O  
-ATOM    582  CB  GLN A  61     -16.653  10.548  12.637  1.00 19.49           C  
-ATOM    583  CG  GLN A  61     -16.031  11.796  11.980  1.00 30.71           C  
-ATOM    584  CD  GLN A  61     -15.203  12.627  12.959  1.00 36.70           C  
-ATOM    585  OE1 GLN A  61     -15.341  12.589  14.170  1.00 40.08           O  
-ATOM    586  NE2 GLN A  61     -14.260  13.384  12.397  1.00 36.53           N  
-ATOM    587  H   GLN A  61     -13.853   9.505  11.941  1.00 15.00           H  
-ATOM    588 HE21 GLN A  61     -13.744  13.870  13.098  1.00 15.00           H  
-ATOM    589 HE22 GLN A  61     -14.115  13.472  11.420  1.00 15.00           H  
-ATOM    590  N   ILE A  62     -15.544   7.560  14.664  1.00 10.58           N  
-ATOM    591  CA  ILE A  62     -15.963   6.587  15.673  1.00  8.91           C  
-ATOM    592  C   ILE A  62     -15.545   6.958  17.114  1.00 12.94           C  
-ATOM    593  O   ILE A  62     -14.431   7.393  17.403  1.00 10.33           O  
-ATOM    594  CB  ILE A  62     -15.376   5.225  15.295  1.00  4.78           C  
-ATOM    595  CG1 ILE A  62     -15.670   4.782  13.852  1.00  5.50           C  
-ATOM    596  CG2 ILE A  62     -15.760   4.140  16.303  1.00  2.00           C  
-ATOM    597  CD1 ILE A  62     -17.080   4.296  13.470  1.00  6.02           C  
-ATOM    598  H   ILE A  62     -14.604   7.557  14.327  1.00 15.00           H  
-ATOM    599  N   PRO A  63     -16.523   6.806  18.041  1.00 14.35           N  
-ATOM    600  CA  PRO A  63     -16.248   7.063  19.462  1.00 11.42           C  
-ATOM    601  C   PRO A  63     -15.550   5.916  20.180  1.00 13.82           C  
-ATOM    602  O   PRO A  63     -16.004   4.771  20.218  1.00 13.36           O  
-ATOM    603  CB  PRO A  63     -17.636   7.378  20.025  1.00  7.57           C  
-ATOM    604  CG  PRO A  63     -18.554   7.567  18.809  1.00  9.23           C  
-ATOM    605  CD  PRO A  63     -17.942   6.610  17.786  1.00 14.61           C  
-ATOM    606  N   VAL A  64     -14.379   6.277  20.750  1.00 12.69           N  
-ATOM    607  CA  VAL A  64     -13.736   5.312  21.632  1.00  9.70           C  
-ATOM    608  C   VAL A  64     -13.381   5.801  23.031  1.00  8.20           C  
-ATOM    609  O   VAL A  64     -13.052   6.949  23.305  1.00  8.01           O  
-ATOM    610  CB  VAL A  64     -12.654   4.392  20.936  1.00  9.79           C  
-ATOM    611  CG1 VAL A  64     -12.700   4.364  19.396  1.00  2.00           C  
-ATOM    612  CG2 VAL A  64     -11.241   4.495  21.474  1.00 12.10           C  
-ATOM    613  H   VAL A  64     -14.000   7.170  20.528  1.00 15.00           H  
-ATOM    614  N   GLU A  65     -13.505   4.868  23.955  1.00  7.36           N  
-ATOM    615  CA  GLU A  65     -12.972   5.193  25.262  1.00  8.29           C  
-ATOM    616  C   GLU A  65     -11.712   4.464  25.650  1.00  8.72           C  
-ATOM    617  O   GLU A  65     -11.632   3.239  25.692  1.00  7.20           O  
-ATOM    618  CB  GLU A  65     -14.009   4.958  26.331  1.00 16.21           C  
-ATOM    619  CG  GLU A  65     -15.173   5.917  26.227  1.00 28.95           C  
-ATOM    620  CD  GLU A  65     -16.036   5.762  27.457  1.00 42.00           C  
-ATOM    621  OE1 GLU A  65     -15.655   6.281  28.515  1.00 41.15           O  
-ATOM    622  OE2 GLU A  65     -17.086   5.118  27.336  1.00 47.92           O  
-ATOM    623  H   GLU A  65     -13.913   3.986  23.705  1.00 15.00           H  
-ATOM    624  N   ILE A  66     -10.718   5.287  25.964  1.00 12.31           N  
-ATOM    625  CA  ILE A  66      -9.424   4.746  26.428  1.00 15.55           C  
-ATOM    626  C   ILE A  66      -9.134   5.185  27.859  1.00 17.26           C  
-ATOM    627  O   ILE A  66      -8.955   6.366  28.160  1.00 14.67           O  
-ATOM    628  CB  ILE A  66      -8.240   5.161  25.497  1.00 14.67           C  
-ATOM    629  CG1 ILE A  66      -8.601   5.198  24.012  1.00 14.16           C  
-ATOM    630  CG2 ILE A  66      -7.004   4.253  25.635  1.00 12.13           C  
-ATOM    631  CD1 ILE A  66      -7.499   5.896  23.204  1.00 12.50           C  
-ATOM    632  H   ILE A  66     -10.882   6.267  25.831  1.00 15.00           H  
-ATOM    633  N   CYS A  67      -9.142   4.196  28.776  1.00 20.80           N  
-ATOM    634  CA  CYS A  67      -8.903   4.595  30.199  1.00 24.96           C  
-ATOM    635  C   CYS A  67      -9.762   5.707  30.862  1.00 25.05           C  
-ATOM    636  O   CYS A  67      -9.280   6.561  31.606  1.00 25.64           O  
-ATOM    637  CB  CYS A  67      -7.455   5.015  30.442  1.00 24.85           C  
-ATOM    638  SG  CYS A  67      -6.469   3.587  30.789  1.00 34.14           S  
-ATOM    639  H   CYS A  67      -9.210   3.247  28.455  1.00 15.00           H  
-ATOM    640  N   GLY A  68     -11.058   5.710  30.508  1.00 22.38           N  
-ATOM    641  CA  GLY A  68     -11.856   6.851  30.987  1.00 23.78           C  
-ATOM    642  C   GLY A  68     -11.771   8.182  30.210  1.00 25.98           C  
-ATOM    643  O   GLY A  68     -12.465   9.153  30.491  1.00 30.44           O  
-ATOM    644  H   GLY A  68     -11.411   5.002  29.905  1.00 15.00           H  
-ATOM    645  N   HIS A  69     -10.906   8.176  29.182  1.00 22.38           N  
-ATOM    646  CA  HIS A  69     -10.885   9.341  28.308  1.00 19.25           C  
-ATOM    647  C   HIS A  69     -11.555   9.024  27.002  1.00 19.72           C  
-ATOM    648  O   HIS A  69     -11.320   7.998  26.375  1.00 21.73           O  
-ATOM    649  CB  HIS A  69      -9.464   9.853  28.056  1.00 20.58           C  
-ATOM    650  CG  HIS A  69      -8.777  10.135  29.370  1.00 24.61           C  
-ATOM    651  ND1 HIS A  69      -8.210   9.190  30.156  1.00 27.85           N  
-ATOM    652  CD2 HIS A  69      -8.662  11.363  30.018  1.00 25.43           C  
-ATOM    653  CE1 HIS A  69      -7.748   9.797  31.284  1.00 24.14           C  
-ATOM    654  NE2 HIS A  69      -8.034  11.130  31.196  1.00 22.87           N  
-ATOM    655  H   HIS A  69     -10.316   7.394  29.003  1.00 15.00           H  
-ATOM    656  HD1 HIS A  69      -8.149   8.233  29.977  1.00 15.00           H  
-ATOM    657  N   LYS A  70     -12.450   9.933  26.649  1.00 19.65           N  
-ATOM    658  CA  LYS A  70     -13.221   9.826  25.406  1.00 17.22           C  
-ATOM    659  C   LYS A  70     -12.507  10.406  24.163  1.00 15.83           C  
-ATOM    660  O   LYS A  70     -11.947  11.489  24.204  1.00 15.38           O  
-ATOM    661  CB  LYS A  70     -14.508  10.605  25.650  1.00 20.19           C  
-ATOM    662  CG  LYS A  70     -15.789   9.845  25.956  1.00 30.72           C  
-ATOM    663  CD  LYS A  70     -16.197   9.005  24.735  1.00 39.08           C  
-ATOM    664  CE  LYS A  70     -16.223   9.752  23.395  1.00 39.55           C  
-ATOM    665  NZ  LYS A  70     -15.774   8.786  22.393  1.00 38.04           N  
-ATOM    666  H   LYS A  70     -12.475  10.764  27.198  1.00 15.00           H  
-ATOM    667  HZ1 LYS A  70     -14.814   8.468  22.636  1.00 15.00           H  
-ATOM    668  HZ2 LYS A  70     -16.418   7.970  22.384  1.00 15.00           H  
-ATOM    669  HZ3 LYS A  70     -15.765   9.237  21.456  1.00 15.00           H  
-ATOM    670  N   ALA A  71     -12.581   9.669  23.053  1.00 14.11           N  
-ATOM    671  CA  ALA A  71     -12.049  10.164  21.785  1.00  9.65           C  
-ATOM    672  C   ALA A  71     -12.950   9.871  20.542  1.00 14.05           C  
-ATOM    673  O   ALA A  71     -13.774   8.960  20.525  1.00 17.33           O  
-ATOM    674  CB  ALA A  71     -10.691   9.503  21.588  1.00 13.01           C  
-ATOM    675  H   ALA A  71     -12.986   8.761  23.141  1.00 15.00           H  
-ATOM    676  N   ILE A  72     -12.793  10.673  19.468  1.00 12.13           N  
-ATOM    677  CA  ILE A  72     -13.614  10.476  18.259  1.00  7.59           C  
-ATOM    678  C   ILE A  72     -12.785  10.549  16.968  1.00  7.29           C  
-ATOM    679  O   ILE A  72     -12.084  11.503  16.658  1.00  7.41           O  
-ATOM    680  CB  ILE A  72     -14.848  11.451  18.212  1.00  7.82           C  
-ATOM    681  CG1 ILE A  72     -15.644  11.511  19.533  1.00  6.92           C  
-ATOM    682  CG2 ILE A  72     -15.821  11.024  17.111  1.00  2.99           C  
-ATOM    683  CD1 ILE A  72     -16.810  12.505  19.598  1.00  7.31           C  
-ATOM    684  H   ILE A  72     -12.094  11.391  19.558  1.00 15.00           H  
-ATOM    685  N   GLY A  73     -12.812   9.459  16.216  1.00  6.85           N  
-ATOM    686  CA  GLY A  73     -11.802   9.477  15.165  1.00  3.66           C  
-ATOM    687  C   GLY A  73     -11.808   8.290  14.226  1.00  5.70           C  
-ATOM    688  O   GLY A  73     -12.670   7.431  14.296  1.00  5.13           O  
-ATOM    689  H   GLY A  73     -13.337   8.653  16.494  1.00 15.00           H  
-ATOM    690  N   THR A  74     -10.814   8.304  13.326  1.00  4.83           N  
-ATOM    691  CA  THR A  74     -10.557   7.175  12.406  1.00  6.42           C  
-ATOM    692  C   THR A  74      -9.927   5.876  12.993  1.00  8.54           C  
-ATOM    693  O   THR A  74      -8.938   5.859  13.741  1.00 11.09           O  
-ATOM    694  CB  THR A  74      -9.720   7.753  11.231  1.00  9.90           C  
-ATOM    695  OG1 THR A  74     -10.423   8.883  10.688  1.00  6.69           O  
-ATOM    696  CG2 THR A  74      -9.271   6.796  10.104  1.00  9.55           C  
-ATOM    697  H   THR A  74     -10.187   9.084  13.351  1.00 15.00           H  
-ATOM    698  HG1 THR A  74     -11.146   8.537  10.185  1.00 15.00           H  
-ATOM    699  N   VAL A  75     -10.581   4.751  12.619  1.00  7.45           N  
-ATOM    700  CA  VAL A  75     -10.064   3.424  12.999  1.00  3.64           C  
-ATOM    701  C   VAL A  75     -10.002   2.529  11.798  1.00  5.50           C  
-ATOM    702  O   VAL A  75     -10.908   2.484  10.966  1.00  6.60           O  
-ATOM    703  CB  VAL A  75     -10.751   2.669  14.181  1.00  2.00           C  
-ATOM    704  CG1 VAL A  75     -10.913   3.535  15.429  1.00  2.24           C  
-ATOM    705  CG2 VAL A  75     -12.074   2.028  13.818  1.00  2.67           C  
-ATOM    706  H   VAL A  75     -11.433   4.856  12.105  1.00 15.00           H  
-ATOM    707  N   LEU A  76      -8.827   1.882  11.712  1.00  7.70           N  
-ATOM    708  CA  LEU A  76      -8.560   0.993  10.582  1.00  9.14           C  
-ATOM    709  C   LEU A  76      -8.758  -0.411  11.091  1.00  8.24           C  
-ATOM    710  O   LEU A  76      -8.180  -0.689  12.133  1.00  8.98           O  
-ATOM    711  CB  LEU A  76      -7.096   1.080  10.170  1.00 10.74           C  
-ATOM    712  CG  LEU A  76      -6.554   2.116   9.182  1.00 10.68           C  
-ATOM    713  CD1 LEU A  76      -7.371   3.382   9.044  1.00  7.60           C  
-ATOM    714  CD2 LEU A  76      -5.065   2.380   9.472  1.00  4.59           C  
-ATOM    715  H   LEU A  76      -8.164   1.978  12.458  1.00 15.00           H  
-ATOM    716  N   VAL A  77      -9.556  -1.241  10.379  1.00  5.51           N  
-ATOM    717  CA  VAL A  77      -9.612  -2.615  10.873  1.00  7.56           C  
-ATOM    718  C   VAL A  77      -9.067  -3.627   9.884  1.00 11.19           C  
-ATOM    719  O   VAL A  77      -9.292  -3.527   8.684  1.00 15.24           O  
-ATOM    720  CB  VAL A  77     -10.965  -3.018  11.575  1.00 10.81           C  
-ATOM    721  CG1 VAL A  77     -11.992  -1.869  11.789  1.00  6.89           C  
-ATOM    722  CG2 VAL A  77     -11.605  -4.314  11.072  1.00  6.45           C  
-ATOM    723  H   VAL A  77     -10.102  -0.873   9.624  1.00 15.00           H  
-ATOM    724  N   GLY A  78      -8.247  -4.550  10.439  1.00 14.31           N  
-ATOM    725  CA  GLY A  78      -7.421  -5.459   9.606  1.00 11.38           C  
-ATOM    726  C   GLY A  78      -6.549  -6.491  10.338  1.00 10.04           C  
-ATOM    727  O   GLY A  78      -6.689  -6.696  11.536  1.00 11.54           O  
-ATOM    728  H   GLY A  78      -8.172  -4.530  11.440  1.00 15.00           H  
-ATOM    729  N   PRO A  79      -5.657  -7.198   9.576  1.00 10.23           N  
-ATOM    730  CA  PRO A  79      -4.843  -8.307  10.160  1.00  8.21           C  
-ATOM    731  C   PRO A  79      -3.582  -7.953  10.985  1.00 13.23           C  
-ATOM    732  O   PRO A  79      -2.449  -8.222  10.618  1.00 21.44           O  
-ATOM    733  CB  PRO A  79      -4.516  -9.134   8.905  1.00  4.37           C  
-ATOM    734  CG  PRO A  79      -4.472  -8.118   7.757  1.00  2.00           C  
-ATOM    735  CD  PRO A  79      -5.536  -7.089   8.115  1.00  3.01           C  
-ATOM    736  N   THR A  80      -3.793  -7.352  12.147  1.00 16.55           N  
-ATOM    737  CA  THR A  80      -2.668  -6.967  13.039  1.00 14.33           C  
-ATOM    738  C   THR A  80      -2.414  -7.963  14.181  1.00 14.07           C  
-ATOM    739  O   THR A  80      -3.361  -8.591  14.627  1.00 14.05           O  
-ATOM    740  CB  THR A  80      -2.984  -5.585  13.630  1.00 10.44           C  
-ATOM    741  OG1 THR A  80      -2.027  -5.241  14.620  1.00 12.88           O  
-ATOM    742  CG2 THR A  80      -4.388  -5.503  14.223  1.00  4.82           C  
-ATOM    743  H   THR A  80      -4.756  -7.257  12.405  1.00 15.00           H  
-ATOM    744  HG1 THR A  80      -2.528  -4.947  15.384  1.00 15.00           H  
-ATOM    745  N   PRO A  81      -1.144  -8.155  14.681  1.00 14.95           N  
-ATOM    746  CA  PRO A  81      -0.988  -9.139  15.784  1.00 12.96           C  
-ATOM    747  C   PRO A  81      -1.790  -8.850  17.053  1.00 12.83           C  
-ATOM    748  O   PRO A  81      -2.404  -9.713  17.644  1.00 16.23           O  
-ATOM    749  CB  PRO A  81       0.521  -9.191  16.065  1.00  7.77           C  
-ATOM    750  CG  PRO A  81       1.178  -8.551  14.848  1.00  7.13           C  
-ATOM    751  CD  PRO A  81       0.139  -7.587  14.270  1.00 10.90           C  
-ATOM    752  N   VAL A  82      -1.736  -7.570  17.453  1.00 15.40           N  
-ATOM    753  CA  VAL A  82      -2.440  -7.017  18.624  1.00 11.41           C  
-ATOM    754  C   VAL A  82      -3.373  -5.845  18.241  1.00 10.53           C  
-ATOM    755  O   VAL A  82      -3.254  -5.294  17.142  1.00  9.57           O  
-ATOM    756  CB  VAL A  82      -1.397  -6.519  19.651  1.00  9.70           C  
-ATOM    757  CG1 VAL A  82      -0.766  -7.679  20.370  1.00  5.78           C  
-ATOM    758  CG2 VAL A  82      -0.333  -5.607  19.030  1.00 10.61           C  
-ATOM    759  H   VAL A  82      -1.252  -6.961  16.826  1.00 15.00           H  
-ATOM    760  N   ASN A  83      -4.242  -5.425  19.203  1.00  5.95           N  
-ATOM    761  CA  ASN A  83      -4.800  -4.081  18.959  1.00  3.62           C  
-ATOM    762  C   ASN A  83      -3.849  -2.918  19.265  1.00  3.68           C  
-ATOM    763  O   ASN A  83      -3.264  -2.850  20.340  1.00  6.21           O  
-ATOM    764  CB  ASN A  83      -6.103  -3.838  19.728  1.00  8.40           C  
-ATOM    765  CG  ASN A  83      -7.265  -4.688  19.236  1.00  9.86           C  
-ATOM    766  OD1 ASN A  83      -7.744  -4.560  18.129  1.00 15.78           O  
-ATOM    767  ND2 ASN A  83      -7.765  -5.557  20.102  1.00  6.89           N  
-ATOM    768  H   ASN A  83      -4.312  -5.927  20.062  1.00 15.00           H  
-ATOM    769 HD21 ASN A  83      -8.526  -6.068  19.715  1.00 15.00           H  
-ATOM    770 HD22 ASN A  83      -7.387  -5.635  21.026  1.00 15.00           H  
-ATOM    771  N   ILE A  84      -3.733  -2.018  18.281  1.00  4.44           N  
-ATOM    772  CA  ILE A  84      -2.820  -0.844  18.286  1.00  6.23           C  
-ATOM    773  C   ILE A  84      -3.530   0.548  18.348  1.00  7.54           C  
-ATOM    774  O   ILE A  84      -4.310   0.914  17.470  1.00 10.49           O  
-ATOM    775  CB  ILE A  84      -1.917  -0.949  17.005  1.00  9.16           C  
-ATOM    776  CG1 ILE A  84      -0.878  -2.065  17.074  1.00  9.46           C  
-ATOM    777  CG2 ILE A  84      -1.171   0.325  16.564  1.00  9.37           C  
-ATOM    778  CD1 ILE A  84      -0.214  -2.279  15.708  1.00 12.32           C  
-ATOM    779  H   ILE A  84      -4.302  -2.187  17.474  1.00 15.00           H  
-ATOM    780  N   ILE A  85      -3.203   1.329  19.399  1.00  6.08           N  
-ATOM    781  CA  ILE A  85      -3.549   2.761  19.382  1.00  3.83           C  
-ATOM    782  C   ILE A  85      -2.346   3.642  18.969  1.00  5.48           C  
-ATOM    783  O   ILE A  85      -1.321   3.637  19.652  1.00  4.60           O  
-ATOM    784  CB  ILE A  85      -4.078   3.263  20.743  1.00  3.28           C  
-ATOM    785  CG1 ILE A  85      -4.993   2.265  21.468  1.00  4.75           C  
-ATOM    786  CG2 ILE A  85      -4.764   4.614  20.547  1.00  2.00           C  
-ATOM    787  CD1 ILE A  85      -6.373   2.028  20.837  1.00 10.37           C  
-ATOM    788  H   ILE A  85      -2.591   0.942  20.095  1.00 15.00           H  
-ATOM    789  N   GLY A  86      -2.519   4.356  17.827  1.00  3.63           N  
-ATOM    790  CA  GLY A  86      -1.444   5.149  17.231  1.00  3.97           C  
-ATOM    791  C   GLY A  86      -1.513   6.620  17.583  1.00  6.02           C  
-ATOM    792  O   GLY A  86      -2.415   7.044  18.307  1.00 11.53           O  
-ATOM    793  H   GLY A  86      -3.436   4.323  17.425  1.00 15.00           H  
-ATOM    794  N   ARG A  87      -0.582   7.434  17.053  1.00  4.10           N  
-ATOM    795  CA  ARG A  87      -0.654   8.875  17.437  1.00  6.33           C  
-ATOM    796  C   ARG A  87      -1.987   9.709  17.268  1.00  6.34           C  
-ATOM    797  O   ARG A  87      -2.248  10.670  17.993  1.00  9.00           O  
-ATOM    798  CB  ARG A  87       0.560   9.612  16.845  1.00  4.55           C  
-ATOM    799  CG  ARG A  87       1.904   9.047  17.362  1.00 10.87           C  
-ATOM    800  CD  ARG A  87       3.062   9.100  16.353  1.00  5.39           C  
-ATOM    801  NE  ARG A  87       3.209  10.479  15.997  1.00 15.34           N  
-ATOM    802  CZ  ARG A  87       2.792  10.872  14.795  1.00 18.04           C  
-ATOM    803  NH1 ARG A  87       2.967  10.101  13.735  1.00 15.78           N  
-ATOM    804  NH2 ARG A  87       2.170  12.049  14.692  1.00 19.63           N  
-ATOM    805  H   ARG A  87       0.196   7.014  16.588  1.00 15.00           H  
-ATOM    806  HE  ARG A  87       3.259  11.156  16.730  1.00 15.00           H  
-ATOM    807 HH11 ARG A  87       3.447   9.229  13.827  1.00 15.00           H  
-ATOM    808 HH12 ARG A  87       2.619  10.390  12.845  1.00 15.00           H  
-ATOM    809 HH21 ARG A  87       2.040  12.623  15.501  1.00 15.00           H  
-ATOM    810 HH22 ARG A  87       1.829  12.357  13.805  1.00 15.00           H  
-ATOM    811  N   ASN A  88      -2.846   9.320  16.284  1.00  4.71           N  
-ATOM    812  CA  ASN A  88      -4.085  10.064  15.974  1.00  2.94           C  
-ATOM    813  C   ASN A  88      -5.100  10.221  17.134  1.00  8.33           C  
-ATOM    814  O   ASN A  88      -5.814  11.204  17.328  1.00 10.61           O  
-ATOM    815  CB  ASN A  88      -4.734   9.451  14.714  1.00  2.54           C  
-ATOM    816  CG  ASN A  88      -5.452   8.096  14.938  1.00 11.53           C  
-ATOM    817  OD1 ASN A  88      -4.939   7.098  15.437  1.00  2.94           O  
-ATOM    818  ND2 ASN A  88      -6.728   8.083  14.558  1.00 12.71           N  
-ATOM    819  H   ASN A  88      -2.520   8.580  15.694  1.00 15.00           H  
-ATOM    820 HD21 ASN A  88      -7.219   7.218  14.657  1.00 15.00           H  
-ATOM    821 HD22 ASN A  88      -7.217   8.883  14.213  1.00 15.00           H  
-ATOM    822  N   LEU A  89      -5.100   9.142  17.928  1.00  9.42           N  
-ATOM    823  CA  LEU A  89      -5.948   9.061  19.121  1.00  8.04           C  
-ATOM    824  C   LEU A  89      -5.240   9.372  20.426  1.00  5.83           C  
-ATOM    825  O   LEU A  89      -5.720  10.079  21.282  1.00 11.22           O  
-ATOM    826  CB  LEU A  89      -6.576   7.671  19.132  1.00  7.87           C  
-ATOM    827  CG  LEU A  89      -7.982   7.575  18.565  1.00  9.76           C  
-ATOM    828  CD1 LEU A  89      -8.269   8.482  17.355  1.00 13.42           C  
-ATOM    829  CD2 LEU A  89      -8.334   6.110  18.331  1.00 14.63           C  
-ATOM    830  H   LEU A  89      -4.531   8.374  17.626  1.00 15.00           H  
-ATOM    831  N   LEU A  90      -4.014   8.888  20.545  1.00  8.10           N  
-ATOM    832  CA  LEU A  90      -3.122   9.326  21.652  1.00  8.09           C  
-ATOM    833  C   LEU A  90      -2.996  10.851  21.908  1.00  8.64           C  
-ATOM    834  O   LEU A  90      -2.902  11.395  23.005  1.00  9.47           O  
-ATOM    835  CB  LEU A  90      -1.745   8.802  21.290  1.00  5.97           C  
-ATOM    836  CG  LEU A  90      -1.170   7.607  22.016  1.00  5.66           C  
-ATOM    837  CD1 LEU A  90      -2.156   6.570  22.522  1.00  4.83           C  
-ATOM    838  CD2 LEU A  90      -0.167   6.990  21.060  1.00  7.12           C  
-ATOM    839  H   LEU A  90      -3.704   8.240  19.846  1.00 15.00           H  
-ATOM    840  N   THR A  91      -2.992  11.570  20.795  1.00  9.94           N  
-ATOM    841  CA  THR A  91      -3.029  13.029  20.978  1.00  8.71           C  
-ATOM    842  C   THR A  91      -4.303  13.614  21.471  1.00 10.30           C  
-ATOM    843  O   THR A  91      -4.259  14.519  22.284  1.00 12.69           O  
-ATOM    844  CB  THR A  91      -2.729  13.810  19.729  1.00 10.12           C  
-ATOM    845  OG1 THR A  91      -3.546  13.334  18.654  1.00  9.03           O  
-ATOM    846  CG2 THR A  91      -1.237  13.795  19.403  1.00  9.48           C  
-ATOM    847  H   THR A  91      -2.949  11.127  19.899  1.00 15.00           H  
-ATOM    848  HG1 THR A  91      -3.051  12.631  18.233  1.00 15.00           H  
-ATOM    849  N   GLN A  92      -5.435  13.036  21.015  1.00  9.54           N  
-ATOM    850  CA  GLN A  92      -6.739  13.425  21.614  1.00  8.56           C  
-ATOM    851  C   GLN A  92      -6.888  13.403  23.158  1.00 10.13           C  
-ATOM    852  O   GLN A  92      -7.313  14.362  23.797  1.00 10.19           O  
-ATOM    853  CB  GLN A  92      -7.901  12.683  20.934  1.00  7.14           C  
-ATOM    854  CG  GLN A  92      -8.079  13.162  19.471  1.00  4.88           C  
-ATOM    855  CD  GLN A  92      -9.409  12.689  18.959  1.00  4.56           C  
-ATOM    856  OE1 GLN A  92     -10.324  12.409  19.699  1.00 14.03           O  
-ATOM    857  NE2 GLN A  92      -9.555  12.577  17.672  1.00  2.00           N  
-ATOM    858  H   GLN A  92      -5.340  12.385  20.263  1.00 15.00           H  
-ATOM    859 HE21 GLN A  92     -10.464  12.281  17.383  1.00 15.00           H  
-ATOM    860 HE22 GLN A  92      -8.804  12.777  17.055  1.00 15.00           H  
-ATOM    861  N   ILE A  93      -6.453  12.267  23.731  1.00  7.25           N  
-ATOM    862  CA  ILE A  93      -6.483  12.101  25.195  1.00  7.07           C  
-ATOM    863  C   ILE A  93      -5.335  12.732  26.048  1.00 11.45           C  
-ATOM    864  O   ILE A  93      -5.207  12.556  27.257  1.00 11.98           O  
-ATOM    865  CB  ILE A  93      -6.643  10.599  25.548  1.00  8.30           C  
-ATOM    866  CG1 ILE A  93      -5.341   9.820  25.286  1.00  5.63           C  
-ATOM    867  CG2 ILE A  93      -7.849   9.970  24.810  1.00  6.86           C  
-ATOM    868  CD1 ILE A  93      -5.437   8.344  25.642  1.00  6.01           C  
-ATOM    869  H   ILE A  93      -6.167  11.548  23.098  1.00 15.00           H  
-ATOM    870  N   GLY A  94      -4.464  13.486  25.366  1.00 10.82           N  
-ATOM    871  CA  GLY A  94      -3.410  14.097  26.190  1.00 12.12           C  
-ATOM    872  C   GLY A  94      -2.050  13.371  26.432  1.00 15.12           C  
-ATOM    873  O   GLY A  94      -1.236  13.833  27.223  1.00 17.26           O  
-ATOM    874  H   GLY A  94      -4.588  13.678  24.392  1.00 15.00           H  
-ATOM    875  N   CYS A  95      -1.790  12.267  25.687  1.00 14.55           N  
-ATOM    876  CA  CYS A  95      -0.471  11.597  25.822  1.00 10.81           C  
-ATOM    877  C   CYS A  95       0.838  12.258  25.319  1.00 11.73           C  
-ATOM    878  O   CYS A  95       0.949  12.839  24.228  1.00 13.70           O  
-ATOM    879  CB  CYS A  95      -0.614  10.216  25.243  1.00 12.07           C  
-ATOM    880  SG  CYS A  95       0.307   8.920  26.088  1.00 18.07           S  
-ATOM    881  H   CYS A  95      -2.463  12.031  24.988  1.00 15.00           H  
-ATOM    882  N   THR A  96       1.843  12.131  26.211  1.00  9.92           N  
-ATOM    883  CA  THR A  96       3.255  12.544  26.016  1.00  6.70           C  
-ATOM    884  C   THR A  96       4.358  11.495  26.430  1.00 11.47           C  
-ATOM    885  O   THR A  96       4.175  10.661  27.303  1.00 11.99           O  
-ATOM    886  CB  THR A  96       3.572  13.884  26.732  1.00  3.18           C  
-ATOM    887  OG1 THR A  96       3.422  13.782  28.136  1.00  2.00           O  
-ATOM    888  CG2 THR A  96       2.735  15.054  26.263  1.00  2.00           C  
-ATOM    889  H   THR A  96       1.543  11.752  27.094  1.00 15.00           H  
-ATOM    890  HG1 THR A  96       3.325  14.669  28.470  1.00 15.00           H  
-ATOM    891  N   LEU A  97       5.544  11.562  25.769  1.00 13.36           N  
-ATOM    892  CA  LEU A  97       6.781  10.866  26.209  1.00 11.73           C  
-ATOM    893  C   LEU A  97       7.766  11.692  27.122  1.00 12.03           C  
-ATOM    894  O   LEU A  97       8.091  12.842  26.868  1.00 13.10           O  
-ATOM    895  CB  LEU A  97       7.510  10.366  24.941  1.00 12.45           C  
-ATOM    896  CG  LEU A  97       7.614   8.852  24.580  1.00 12.27           C  
-ATOM    897  CD1 LEU A  97       6.313   8.199  24.173  1.00 13.18           C  
-ATOM    898  CD2 LEU A  97       8.468   8.621  23.357  1.00  9.86           C  
-ATOM    899  H   LEU A  97       5.576  12.235  25.027  1.00 15.00           H  
-ATOM    900  N   ASN A  98       8.241  11.095  28.216  1.00 12.12           N  
-ATOM    901  CA  ASN A  98       9.072  11.924  29.137  1.00 14.38           C  
-ATOM    902  C   ASN A  98      10.351  11.322  29.763  1.00 14.68           C  
-ATOM    903  O   ASN A  98      10.298  10.201  30.258  1.00 16.20           O  
-ATOM    904  CB  ASN A  98       8.278  12.403  30.337  1.00 15.85           C  
-ATOM    905  CG  ASN A  98       7.192  13.386  29.979  1.00 18.15           C  
-ATOM    906  OD1 ASN A  98       7.427  14.537  29.659  1.00 17.39           O  
-ATOM    907  ND2 ASN A  98       5.958  12.904  30.073  1.00 16.74           N  
-ATOM    908  H   ASN A  98       7.900  10.180  28.444  1.00 15.00           H  
-ATOM    909 HD21 ASN A  98       5.269  13.561  29.783  1.00 15.00           H  
-ATOM    910 HD22 ASN A  98       5.737  11.995  30.424  1.00 15.00           H  
-ATOM    911  N   PHE A  99      11.434  12.148  29.720  1.00 17.67           N  
-ATOM    912  CA  PHE A  99      12.828  12.065  30.252  1.00 12.46           C  
-ATOM    913  C   PHE A  99      13.520  13.457  30.096  1.00  7.09           C  
-ATOM    914  O   PHE A  99      14.655  13.569  29.636  0.00  8.50           O  
-ATOM    915  CB  PHE A  99      13.592  10.871  29.623  1.00  7.80           C  
-ATOM    916  CG  PHE A  99      13.829  11.100  28.161  1.00  5.94           C  
-ATOM    917  CD1 PHE A  99      12.760  11.001  27.249  1.00 12.70           C  
-ATOM    918  CD2 PHE A  99      15.119  11.457  27.715  1.00 10.34           C  
-ATOM    919  CE1 PHE A  99      12.961  11.344  25.896  1.00 13.79           C  
-ATOM    920  CE2 PHE A  99      15.334  11.813  26.366  1.00 13.69           C  
-ATOM    921  CZ  PHE A  99      14.238  11.793  25.477  1.00 16.36           C  
-ATOM    922  OXT PHE A  99      12.893  14.487  30.349  0.00  8.50           O  
-ATOM    923  H   PHE A  99      11.228  13.069  29.393  1.00 15.00           H  
-TER     924      PHE A  99                                                      
-ATOM    925  N   PRO B   1      13.587  15.375  28.006  1.00 37.18           N  
-ATOM    926  CA  PRO B   1      12.429  15.782  27.190  1.00 32.66           C  
-ATOM    927  C   PRO B   1      11.058  15.893  27.827  1.00 30.70           C  
-ATOM    928  O   PRO B   1      10.652  14.934  28.450  1.00 33.19           O  
-ATOM    929  CB  PRO B   1      12.884  16.920  26.297  1.00 32.98           C  
-ATOM    930  CG  PRO B   1      14.194  16.250  25.886  1.00 37.01           C  
-ATOM    931  CD  PRO B   1      14.771  15.729  27.210  1.00 37.71           C  
-ATOM    932  H2  PRO B   1      13.592  15.705  29.002  0.00  0.00           H  
-ATOM    933  H3  PRO B   1      13.613  14.354  28.265  0.00  0.00           H  
-ATOM    934  N   GLN B   2      10.289  16.963  27.520  1.00 25.28           N  
-ATOM    935  CA  GLN B   2       8.951  16.454  27.183  1.00 22.03           C  
-ATOM    936  C   GLN B   2       8.735  16.286  25.690  1.00 18.15           C  
-ATOM    937  O   GLN B   2       9.066  17.182  24.944  1.00 19.19           O  
-ATOM    938  CB  GLN B   2       7.858  17.317  27.754  1.00 24.59           C  
-ATOM    939  CG  GLN B   2       6.487  16.636  27.780  1.00 21.41           C  
-ATOM    940  CD  GLN B   2       5.550  17.497  28.592  1.00 23.66           C  
-ATOM    941  OE1 GLN B   2       5.147  17.232  29.715  1.00 17.87           O  
-ATOM    942  NE2 GLN B   2       5.195  18.607  27.947  1.00 25.77           N  
-ATOM    943  H   GLN B   2      10.602  17.852  27.198  1.00 15.00           H  
-ATOM    944 HE21 GLN B   2       4.611  19.180  28.515  1.00 15.00           H  
-ATOM    945 HE22 GLN B   2       5.499  18.821  27.027  1.00 15.00           H  
-ATOM    946  N   ILE B   3       8.226  15.125  25.284  1.00 14.61           N  
-ATOM    947  CA  ILE B   3       8.003  14.894  23.853  1.00 14.42           C  
-ATOM    948  C   ILE B   3       6.521  14.704  23.440  1.00 14.49           C  
-ATOM    949  O   ILE B   3       5.843  13.739  23.782  1.00 11.98           O  
-ATOM    950  CB  ILE B   3       8.908  13.730  23.358  1.00 15.82           C  
-ATOM    951  CG1 ILE B   3      10.386  13.948  23.707  1.00 17.70           C  
-ATOM    952  CG2 ILE B   3       8.805  13.509  21.839  1.00 13.84           C  
-ATOM    953  CD1 ILE B   3      11.258  12.860  23.102  1.00 16.91           C  
-ATOM    954  H   ILE B   3       8.033  14.449  25.996  1.00 15.00           H  
-ATOM    955  N   THR B   4       6.007  15.694  22.684  1.00 13.06           N  
-ATOM    956  CA  THR B   4       4.637  15.475  22.179  1.00 11.34           C  
-ATOM    957  C   THR B   4       4.485  14.733  20.868  1.00 14.26           C  
-ATOM    958  O   THR B   4       5.391  14.603  20.050  1.00 17.92           O  
-ATOM    959  CB  THR B   4       3.842  16.757  21.981  1.00 12.43           C  
-ATOM    960  OG1 THR B   4       4.477  17.558  20.973  1.00 16.86           O  
-ATOM    961  CG2 THR B   4       3.616  17.532  23.278  1.00  9.78           C  
-ATOM    962  H   THR B   4       6.612  16.409  22.331  1.00 15.00           H  
-ATOM    963  HG1 THR B   4       4.039  18.402  20.956  1.00 15.00           H  
-ATOM    964  N   LEU B   5       3.243  14.257  20.693  1.00 12.93           N  
-ATOM    965  CA  LEU B   5       2.994  13.361  19.550  1.00 10.05           C  
-ATOM    966  C   LEU B   5       2.303  13.904  18.292  1.00 10.74           C  
-ATOM    967  O   LEU B   5       1.831  13.156  17.450  1.00 13.05           O  
-ATOM    968  CB  LEU B   5       2.233  12.124  20.046  1.00 12.05           C  
-ATOM    969  CG  LEU B   5       2.952  11.008  20.841  1.00 12.23           C  
-ATOM    970  CD1 LEU B   5       4.489  11.031  20.848  1.00 11.19           C  
-ATOM    971  CD2 LEU B   5       2.307  10.783  22.180  1.00  2.39           C  
-ATOM    972  H   LEU B   5       2.596  14.322  21.450  1.00 15.00           H  
-ATOM    973  N   TRP B   6       2.245  15.249  18.159  1.00 10.83           N  
-ATOM    974  CA  TRP B   6       1.758  15.805  16.880  1.00  8.95           C  
-ATOM    975  C   TRP B   6       2.538  15.367  15.646  1.00 11.86           C  
-ATOM    976  O   TRP B   6       2.017  15.148  14.562  1.00 13.20           O  
-ATOM    977  CB  TRP B   6       1.831  17.332  16.775  1.00  9.49           C  
-ATOM    978  CG  TRP B   6       1.039  18.078  17.808  1.00  7.19           C  
-ATOM    979  CD1 TRP B   6       1.619  18.811  18.841  1.00  9.16           C  
-ATOM    980  CD2 TRP B   6      -0.391  18.196  18.006  1.00 14.14           C  
-ATOM    981  NE1 TRP B   6       0.692  19.339  19.659  1.00  7.62           N  
-ATOM    982  CE2 TRP B   6      -0.576  18.983  19.193  1.00 13.41           C  
-ATOM    983  CE3 TRP B   6      -1.528  17.737  17.295  1.00 16.58           C  
-ATOM    984  CZ2 TRP B   6      -1.887  19.274  19.659  1.00 10.89           C  
-ATOM    985  CZ3 TRP B   6      -2.827  18.052  17.761  1.00 19.55           C  
-ATOM    986  CH2 TRP B   6      -3.008  18.805  18.945  1.00 12.82           C  
-ATOM    987  H   TRP B   6       2.645  15.799  18.887  1.00 15.00           H  
-ATOM    988  HE1 TRP B   6       0.877  19.912  20.438  1.00 15.00           H  
-ATOM    989  N   LYS B   7       3.857  15.254  15.865  1.00 15.08           N  
-ATOM    990  CA  LYS B   7       4.567  14.402  14.905  1.00 14.05           C  
-ATOM    991  C   LYS B   7       5.265  13.130  15.437  1.00 10.87           C  
-ATOM    992  O   LYS B   7       5.190  12.773  16.605  1.00  8.04           O  
-ATOM    993  CB  LYS B   7       5.382  15.210  13.864  1.00 12.97           C  
-ATOM    994  CG  LYS B   7       5.922  16.586  14.221  1.00 18.22           C  
-ATOM    995  CD  LYS B   7       7.141  16.570  15.157  1.00 29.42           C  
-ATOM    996  CE  LYS B   7       7.808  17.956  15.399  1.00 36.49           C  
-ATOM    997  NZ  LYS B   7       8.467  18.487  14.174  1.00 41.16           N  
-ATOM    998  H   LYS B   7       4.258  15.573  16.719  1.00 15.00           H  
-ATOM    999  HZ1 LYS B   7       9.010  17.725  13.719  1.00 15.00           H  
-ATOM   1000  HZ2 LYS B   7       7.743  18.839  13.515  1.00 15.00           H  
-ATOM   1001  HZ3 LYS B   7       9.106  19.267  14.430  1.00 15.00           H  
-ATOM   1002  N   ARG B   8       5.941  12.438  14.502  1.00  7.83           N  
-ATOM   1003  CA  ARG B   8       6.757  11.289  14.910  1.00  6.01           C  
-ATOM   1004  C   ARG B   8       7.864  11.650  15.893  1.00  5.22           C  
-ATOM   1005  O   ARG B   8       8.538  12.670  15.755  1.00  2.00           O  
-ATOM   1006  CB  ARG B   8       7.392  10.626  13.672  1.00  8.34           C  
-ATOM   1007  CG  ARG B   8       6.440   9.877  12.721  1.00  7.25           C  
-ATOM   1008  CD  ARG B   8       7.149   9.217  11.559  1.00  4.59           C  
-ATOM   1009  NE  ARG B   8       6.209   8.432  10.750  1.00 14.38           N  
-ATOM   1010  CZ  ARG B   8       6.611   7.669   9.688  1.00 15.55           C  
-ATOM   1011  NH1 ARG B   8       7.894   7.559   9.332  1.00 16.70           N  
-ATOM   1012  NH2 ARG B   8       5.699   7.025   8.965  1.00 18.53           N  
-ATOM   1013  H   ARG B   8       5.902  12.755  13.558  1.00 15.00           H  
-ATOM   1014  HE  ARG B   8       5.228   8.480  10.936  1.00 15.00           H  
-ATOM   1015 HH11 ARG B   8       8.599   8.035   9.858  1.00 15.00           H  
-ATOM   1016 HH12 ARG B   8       8.151   7.003   8.542  1.00 15.00           H  
-ATOM   1017 HH21 ARG B   8       4.729   7.091   9.197  1.00 15.00           H  
-ATOM   1018 HH22 ARG B   8       5.993   6.478   8.181  1.00 15.00           H  
-ATOM   1019  N   PRO B   9       8.052  10.777  16.909  1.00  7.39           N  
-ATOM   1020  CA  PRO B   9       9.075  11.107  17.923  1.00  8.37           C  
-ATOM   1021  C   PRO B   9      10.507  10.656  17.556  1.00  5.80           C  
-ATOM   1022  O   PRO B   9      11.032   9.686  18.101  1.00  5.48           O  
-ATOM   1023  CB  PRO B   9       8.443  10.425  19.155  1.00  6.26           C  
-ATOM   1024  CG  PRO B   9       7.757   9.168  18.601  1.00  3.24           C  
-ATOM   1025  CD  PRO B   9       7.280   9.572  17.223  1.00  5.14           C  
-ATOM   1026  N   LEU B  10      11.099  11.404  16.586  1.00  6.45           N  
-ATOM   1027  CA  LEU B  10      12.530  11.236  16.151  1.00 10.46           C  
-ATOM   1028  C   LEU B  10      13.651  11.856  17.014  1.00 10.72           C  
-ATOM   1029  O   LEU B  10      13.723  13.054  17.210  1.00 11.17           O  
-ATOM   1030  CB  LEU B  10      12.878  11.732  14.743  1.00  7.46           C  
-ATOM   1031  CG  LEU B  10      12.299  10.972  13.559  1.00 16.13           C  
-ATOM   1032  CD1 LEU B  10      12.546   9.461  13.564  1.00 18.86           C  
-ATOM   1033  CD2 LEU B  10      10.829  11.269  13.370  1.00 23.21           C  
-ATOM   1034  H   LEU B  10      10.550  12.178  16.265  1.00 15.00           H  
-ATOM   1035  N   VAL B  11      14.543  11.008  17.521  1.00 12.29           N  
-ATOM   1036  CA  VAL B  11      15.734  11.566  18.162  1.00 12.15           C  
-ATOM   1037  C   VAL B  11      17.039  11.269  17.422  1.00 14.43           C  
-ATOM   1038  O   VAL B  11      17.126  10.470  16.493  1.00 10.98           O  
-ATOM   1039  CB  VAL B  11      15.825  11.155  19.642  1.00 14.58           C  
-ATOM   1040  CG1 VAL B  11      14.809  11.938  20.469  1.00 18.20           C  
-ATOM   1041  CG2 VAL B  11      15.703   9.641  19.871  1.00 11.13           C  
-ATOM   1042  H   VAL B  11      14.370  10.032  17.437  1.00 15.00           H  
-ATOM   1043  N   THR B  12      18.082  11.970  17.903  1.00 17.32           N  
-ATOM   1044  CA  THR B  12      19.472  11.559  17.587  1.00 16.89           C  
-ATOM   1045  C   THR B  12      20.117  10.551  18.529  1.00 15.64           C  
-ATOM   1046  O   THR B  12      20.067  10.620  19.752  1.00 17.75           O  
-ATOM   1047  CB  THR B  12      20.414  12.758  17.462  1.00 18.04           C  
-ATOM   1048  OG1 THR B  12      20.038  13.533  16.308  1.00 21.81           O  
-ATOM   1049  CG2 THR B  12      21.917  12.400  17.404  1.00 18.90           C  
-ATOM   1050  H   THR B  12      17.865  12.659  18.592  1.00 15.00           H  
-ATOM   1051  HG1 THR B  12      19.091  13.514  16.241  1.00 15.00           H  
-ATOM   1052  N   ILE B  13      20.736   9.600  17.861  1.00 15.87           N  
-ATOM   1053  CA  ILE B  13      21.551   8.582  18.500  1.00 18.13           C  
-ATOM   1054  C   ILE B  13      22.966   8.447  17.862  1.00 20.14           C  
-ATOM   1055  O   ILE B  13      23.155   8.590  16.653  1.00 22.93           O  
-ATOM   1056  CB  ILE B  13      20.781   7.241  18.489  1.00 16.33           C  
-ATOM   1057  CG1 ILE B  13      20.778   6.658  17.067  1.00 14.28           C  
-ATOM   1058  CG2 ILE B  13      19.348   7.415  19.043  1.00  7.89           C  
-ATOM   1059  CD1 ILE B  13      20.940   5.139  17.014  1.00 14.30           C  
-ATOM   1060  H   ILE B  13      20.664   9.631  16.862  1.00 15.00           H  
-ATOM   1061  N   ARG B  14      23.937   8.152  18.748  1.00 18.38           N  
-ATOM   1062  CA  ARG B  14      25.293   7.749  18.339  1.00 18.22           C  
-ATOM   1063  C   ARG B  14      25.746   6.328  18.747  1.00 19.03           C  
-ATOM   1064  O   ARG B  14      25.735   5.918  19.912  1.00 17.41           O  
-ATOM   1065  CB  ARG B  14      26.312   8.748  18.855  1.00 20.63           C  
-ATOM   1066  CG  ARG B  14      25.921  10.196  18.572  1.00 19.56           C  
-ATOM   1067  CD  ARG B  14      26.878  11.184  19.231  1.00 17.96           C  
-ATOM   1068  NE  ARG B  14      26.288  12.520  19.271  1.00 18.75           N  
-ATOM   1069  CZ  ARG B  14      26.489  13.396  18.267  1.00 17.61           C  
-ATOM   1070  NH1 ARG B  14      27.340  13.131  17.281  1.00 21.18           N  
-ATOM   1071  NH2 ARG B  14      25.818  14.542  18.261  1.00 13.12           N  
-ATOM   1072  H   ARG B  14      23.666   8.180  19.703  1.00 15.00           H  
-ATOM   1073  HE  ARG B  14      25.645  12.762  19.997  1.00 15.00           H  
-ATOM   1074 HH11 ARG B  14      27.865  12.281  17.269  1.00 15.00           H  
-ATOM   1075 HH12 ARG B  14      27.463  13.799  16.546  1.00 15.00           H  
-ATOM   1076 HH21 ARG B  14      25.170  14.740  18.995  1.00 15.00           H  
-ATOM   1077 HH22 ARG B  14      25.958  15.206  17.525  1.00 15.00           H  
-ATOM   1078  N   ILE B  15      26.136   5.587  17.692  1.00 19.14           N  
-ATOM   1079  CA  ILE B  15      26.675   4.223  17.875  1.00 20.97           C  
-ATOM   1080  C   ILE B  15      27.990   4.067  17.116  1.00 21.93           C  
-ATOM   1081  O   ILE B  15      28.096   4.437  15.946  1.00 21.67           O  
-ATOM   1082  CB  ILE B  15      25.761   3.081  17.346  1.00 21.14           C  
-ATOM   1083  CG1 ILE B  15      24.325   3.432  17.085  1.00 19.78           C  
-ATOM   1084  CG2 ILE B  15      25.817   1.794  18.173  1.00 21.67           C  
-ATOM   1085  CD1 ILE B  15      24.119   3.521  15.577  1.00 18.76           C  
-ATOM   1086  H   ILE B  15      26.065   6.047  16.803  1.00 15.00           H  
-ATOM   1087  N   GLY B  16      29.000   3.497  17.790  1.00 22.82           N  
-ATOM   1088  CA  GLY B  16      30.321   3.473  17.114  1.00 22.20           C  
-ATOM   1089  C   GLY B  16      30.974   4.847  17.146  1.00 20.60           C  
-ATOM   1090  O   GLY B  16      30.938   5.546  18.147  1.00 25.71           O  
-ATOM   1091  H   GLY B  16      28.857   3.297  18.757  1.00 15.00           H  
-ATOM   1092  N   GLY B  17      31.437   5.279  15.994  1.00 18.01           N  
-ATOM   1093  CA  GLY B  17      31.429   6.751  15.988  1.00 19.32           C  
-ATOM   1094  C   GLY B  17      30.339   7.400  15.110  1.00 23.21           C  
-ATOM   1095  O   GLY B  17      30.460   8.495  14.576  1.00 26.58           O  
-ATOM   1096  H   GLY B  17      31.595   4.698  15.200  1.00 15.00           H  
-ATOM   1097  N   GLN B  18      29.259   6.628  14.888  1.00 22.56           N  
-ATOM   1098  CA  GLN B  18      28.208   7.031  13.936  1.00 16.21           C  
-ATOM   1099  C   GLN B  18      27.054   7.865  14.457  1.00 12.18           C  
-ATOM   1100  O   GLN B  18      26.491   7.608  15.509  1.00  9.33           O  
-ATOM   1101  CB  GLN B  18      27.677   5.814  13.157  1.00 18.45           C  
-ATOM   1102  CG  GLN B  18      28.711   4.969  12.407  1.00 21.83           C  
-ATOM   1103  CD  GLN B  18      29.484   5.767  11.340  1.00 31.86           C  
-ATOM   1104  OE1 GLN B  18      29.459   5.507  10.154  1.00 36.21           O  
-ATOM   1105  NE2 GLN B  18      30.265   6.751  11.750  1.00 38.63           N  
-ATOM   1106  H   GLN B  18      29.143   5.839  15.481  1.00 15.00           H  
-ATOM   1107 HE21 GLN B  18      30.753   7.166  10.988  1.00 15.00           H  
-ATOM   1108 HE22 GLN B  18      30.409   7.077  12.678  1.00 15.00           H  
-ATOM   1109  N   LEU B  19      26.724   8.863  13.624  1.00 11.59           N  
-ATOM   1110  CA  LEU B  19      25.504   9.664  13.853  1.00 17.43           C  
-ATOM   1111  C   LEU B  19      24.278   9.189  13.058  1.00 18.33           C  
-ATOM   1112  O   LEU B  19      24.321   9.210  11.834  1.00 15.36           O  
-ATOM   1113  CB  LEU B  19      25.725  11.148  13.493  1.00 19.73           C  
-ATOM   1114  CG  LEU B  19      24.999  12.217  14.343  1.00 21.23           C  
-ATOM   1115  CD1 LEU B  19      25.361  13.624  13.837  1.00 21.44           C  
-ATOM   1116  CD2 LEU B  19      23.485  12.072  14.414  1.00 18.91           C  
-ATOM   1117  H   LEU B  19      27.278   8.994  12.808  1.00 15.00           H  
-ATOM   1118  N   LYS B  20      23.215   8.804  13.816  1.00 16.80           N  
-ATOM   1119  CA  LYS B  20      21.904   8.407  13.282  1.00 15.52           C  
-ATOM   1120  C   LYS B  20      20.676   9.181  13.812  1.00 17.36           C  
-ATOM   1121  O   LYS B  20      20.643   9.643  14.945  1.00 15.50           O  
-ATOM   1122  CB  LYS B  20      21.574   6.971  13.681  1.00 17.22           C  
-ATOM   1123  CG  LYS B  20      22.607   5.882  13.524  1.00 13.99           C  
-ATOM   1124  CD  LYS B  20      22.882   5.675  12.073  1.00 13.62           C  
-ATOM   1125  CE  LYS B  20      24.025   4.717  11.895  1.00 16.99           C  
-ATOM   1126  NZ  LYS B  20      24.484   4.868  10.504  1.00 24.02           N  
-ATOM   1127  H   LYS B  20      23.365   8.840  14.806  1.00 15.00           H  
-ATOM   1128  HZ1 LYS B  20      24.754   5.857  10.329  1.00 15.00           H  
-ATOM   1129  HZ2 LYS B  20      25.303   4.247  10.342  1.00 15.00           H  
-ATOM   1130  HZ3 LYS B  20      23.715   4.598   9.857  1.00 15.00           H  
-ATOM   1131  N   GLU B  21      19.602   9.192  12.983  1.00 20.16           N  
-ATOM   1132  CA  GLU B  21      18.268   9.421  13.598  1.00 21.51           C  
-ATOM   1133  C   GLU B  21      17.361   8.190  13.818  1.00 18.01           C  
-ATOM   1134  O   GLU B  21      17.343   7.233  13.047  1.00 18.22           O  
-ATOM   1135  CB  GLU B  21      17.480  10.520  12.888  1.00 27.81           C  
-ATOM   1136  CG  GLU B  21      17.066  10.131  11.457  1.00 39.64           C  
-ATOM   1137  CD  GLU B  21      15.964  11.031  10.886  1.00 45.64           C  
-ATOM   1138  OE1 GLU B  21      15.654  12.058  11.515  1.00 50.60           O  
-ATOM   1139  OE2 GLU B  21      15.421  10.685   9.817  1.00 42.07           O  
-ATOM   1140  H   GLU B  21      19.729   8.916  12.035  1.00 15.00           H  
-ATOM   1141  N   ALA B  22      16.616   8.230  14.925  1.00 13.80           N  
-ATOM   1142  CA  ALA B  22      15.823   7.055  15.287  1.00 11.87           C  
-ATOM   1143  C   ALA B  22      14.518   7.381  16.019  1.00 11.18           C  
-ATOM   1144  O   ALA B  22      14.447   8.415  16.662  1.00 11.74           O  
-ATOM   1145  CB  ALA B  22      16.666   6.101  16.149  1.00 10.30           C  
-ATOM   1146  H   ALA B  22      16.676   9.025  15.523  1.00 15.00           H  
-ATOM   1147  N   LEU B  23      13.514   6.468  15.921  1.00 10.61           N  
-ATOM   1148  CA  LEU B  23      12.192   6.568  16.594  1.00  9.03           C  
-ATOM   1149  C   LEU B  23      12.109   6.049  18.004  1.00  4.38           C  
-ATOM   1150  O   LEU B  23      12.334   4.875  18.258  1.00  3.93           O  
-ATOM   1151  CB  LEU B  23      11.040   5.757  15.925  1.00 14.89           C  
-ATOM   1152  CG  LEU B  23      10.386   6.220  14.622  1.00 15.84           C  
-ATOM   1153  CD1 LEU B  23       9.509   5.129  14.020  1.00 15.65           C  
-ATOM   1154  CD2 LEU B  23       9.588   7.493  14.822  1.00 18.35           C  
-ATOM   1155  H   LEU B  23      13.736   5.654  15.389  1.00 15.00           H  
-ATOM   1156  N   LEU B  24      11.672   6.936  18.895  1.00  4.41           N  
-ATOM   1157  CA  LEU B  24      11.209   6.427  20.199  1.00  5.96           C  
-ATOM   1158  C   LEU B  24       9.869   5.589  20.226  1.00  6.17           C  
-ATOM   1159  O   LEU B  24       8.750   6.062  20.072  1.00  3.94           O  
-ATOM   1160  CB  LEU B  24      11.234   7.643  21.120  1.00  9.00           C  
-ATOM   1161  CG  LEU B  24      12.381   7.678  22.141  1.00 12.19           C  
-ATOM   1162  CD1 LEU B  24      13.719   7.199  21.578  1.00  6.06           C  
-ATOM   1163  CD2 LEU B  24      12.451   9.015  22.873  1.00  5.03           C  
-ATOM   1164  H   LEU B  24      11.549   7.886  18.602  1.00 15.00           H  
-ATOM   1165  N   ASP B  25      10.009   4.262  20.364  1.00  7.45           N  
-ATOM   1166  CA  ASP B  25       8.798   3.452  20.120  1.00  7.91           C  
-ATOM   1167  C   ASP B  25       8.248   2.587  21.300  1.00  5.74           C  
-ATOM   1168  O   ASP B  25       8.641   1.467  21.562  1.00  6.02           O  
-ATOM   1169  CB  ASP B  25       9.015   2.651  18.801  1.00  9.14           C  
-ATOM   1170  CG  ASP B  25       7.778   1.925  18.308  1.00 12.45           C  
-ATOM   1171  OD1 ASP B  25       6.703   2.106  18.868  1.00 21.66           O  
-ATOM   1172  OD2 ASP B  25       7.881   1.162  17.360  1.00 11.59           O  
-ATOM   1173  H   ASP B  25      10.914   3.852  20.515  1.00 15.00           H  
-ATOM   1174  N   THR B  26       7.241   3.084  22.009  1.00  6.69           N  
-ATOM   1175  CA  THR B  26       6.714   2.258  23.143  1.00  6.27           C  
-ATOM   1176  C   THR B  26       6.004   0.933  22.778  1.00  7.34           C  
-ATOM   1177  O   THR B  26       5.793   0.036  23.578  1.00  8.88           O  
-ATOM   1178  CB  THR B  26       5.729   3.109  23.933  1.00  6.84           C  
-ATOM   1179  OG1 THR B  26       4.608   3.464  23.074  1.00  9.25           O  
-ATOM   1180  CG2 THR B  26       6.425   4.368  24.451  1.00  2.00           C  
-ATOM   1181  H   THR B  26       6.901   4.007  21.818  1.00 15.00           H  
-ATOM   1182  HG1 THR B  26       3.859   2.953  23.397  1.00 15.00           H  
-ATOM   1183  N   GLY B  27       5.656   0.858  21.478  1.00  4.35           N  
-ATOM   1184  CA  GLY B  27       5.173  -0.400  20.906  1.00  9.46           C  
-ATOM   1185  C   GLY B  27       6.203  -1.516  20.597  1.00 15.26           C  
-ATOM   1186  O   GLY B  27       5.877  -2.692  20.436  1.00 17.22           O  
-ATOM   1187  H   GLY B  27       5.801   1.683  20.945  1.00 15.00           H  
-ATOM   1188  N   ALA B  28       7.492  -1.103  20.522  1.00 14.40           N  
-ATOM   1189  CA  ALA B  28       8.551  -2.107  20.342  1.00  5.74           C  
-ATOM   1190  C   ALA B  28       9.165  -2.701  21.615  1.00  2.42           C  
-ATOM   1191  O   ALA B  28       9.669  -2.061  22.526  1.00  2.00           O  
-ATOM   1192  CB  ALA B  28       9.661  -1.568  19.447  1.00  4.25           C  
-ATOM   1193  H   ALA B  28       7.713  -0.156  20.744  1.00 15.00           H  
-ATOM   1194  N   ASP B  29       9.112  -4.029  21.619  1.00  2.74           N  
-ATOM   1195  CA  ASP B  29       9.838  -4.791  22.645  1.00  2.57           C  
-ATOM   1196  C   ASP B  29      11.373  -4.638  22.626  1.00  3.27           C  
-ATOM   1197  O   ASP B  29      12.073  -4.576  23.621  1.00  7.51           O  
-ATOM   1198  CB  ASP B  29       9.512  -6.271  22.479  1.00  5.23           C  
-ATOM   1199  CG  ASP B  29       8.133  -6.745  22.899  1.00  9.26           C  
-ATOM   1200  OD1 ASP B  29       7.455  -6.048  23.657  1.00 14.61           O  
-ATOM   1201  OD2 ASP B  29       7.756  -7.845  22.469  1.00  8.73           O  
-ATOM   1202  H   ASP B  29       8.540  -4.432  20.905  1.00 15.00           H  
-ATOM   1203  N   ASP B  30      11.861  -4.594  21.390  1.00  6.36           N  
-ATOM   1204  CA  ASP B  30      13.280  -4.652  21.055  1.00  9.02           C  
-ATOM   1205  C   ASP B  30      13.748  -3.529  20.146  1.00  8.29           C  
-ATOM   1206  O   ASP B  30      12.983  -2.852  19.483  1.00 11.43           O  
-ATOM   1207  CB  ASP B  30      13.615  -5.914  20.256  1.00 14.97           C  
-ATOM   1208  CG  ASP B  30      13.403  -7.271  20.937  1.00 16.52           C  
-ATOM   1209  OD1 ASP B  30      13.879  -7.478  22.077  1.00 13.64           O  
-ATOM   1210  OD2 ASP B  30      12.783  -8.114  20.271  1.00 16.84           O  
-ATOM   1211  H   ASP B  30      11.189  -4.560  20.656  1.00 15.00           H  
-ATOM   1212  N   THR B  31      15.069  -3.377  20.133  1.00 11.09           N  
-ATOM   1213  CA  THR B  31      15.689  -2.288  19.330  1.00 10.79           C  
-ATOM   1214  C   THR B  31      16.168  -2.748  17.969  1.00  5.57           C  
-ATOM   1215  O   THR B  31      16.972  -3.643  17.843  1.00 11.09           O  
-ATOM   1216  CB  THR B  31      16.851  -1.587  20.106  1.00  7.86           C  
-ATOM   1217  OG1 THR B  31      16.360  -0.962  21.300  1.00  3.89           O  
-ATOM   1218  CG2 THR B  31      17.629  -0.548  19.287  1.00  2.00           C  
-ATOM   1219  H   THR B  31      15.617  -4.041  20.639  1.00 15.00           H  
-ATOM   1220  HG1 THR B  31      16.103  -1.648  21.915  1.00 15.00           H  
-ATOM   1221  N   VAL B  32      15.612  -2.144  16.947  1.00  6.15           N  
-ATOM   1222  CA  VAL B  32      15.849  -2.621  15.593  1.00  6.00           C  
-ATOM   1223  C   VAL B  32      16.503  -1.559  14.738  1.00  7.16           C  
-ATOM   1224  O   VAL B  32      15.939  -0.497  14.526  1.00 12.47           O  
-ATOM   1225  CB  VAL B  32      14.518  -3.116  15.014  1.00  3.33           C  
-ATOM   1226  CG1 VAL B  32      14.578  -3.566  13.547  1.00  8.75           C  
-ATOM   1227  CG2 VAL B  32      14.063  -4.290  15.870  1.00  2.01           C  
-ATOM   1228  H   VAL B  32      15.020  -1.362  17.150  1.00 15.00           H  
-ATOM   1229  N   LEU B  33      17.741  -1.848  14.325  1.00  7.71           N  
-ATOM   1230  CA  LEU B  33      18.539  -0.837  13.600  1.00 10.06           C  
-ATOM   1231  C   LEU B  33      18.820  -1.204  12.169  1.00  9.90           C  
-ATOM   1232  O   LEU B  33      18.788  -2.357  11.795  1.00 15.88           O  
-ATOM   1233  CB  LEU B  33      19.892  -0.557  14.286  1.00 11.85           C  
-ATOM   1234  CG  LEU B  33      20.078   0.579  15.330  1.00 14.18           C  
-ATOM   1235  CD1 LEU B  33      18.852   0.924  16.195  1.00 13.47           C  
-ATOM   1236  CD2 LEU B  33      21.275   0.276  16.230  1.00 12.15           C  
-ATOM   1237  H   LEU B  33      18.087  -2.770  14.499  1.00 15.00           H  
-ATOM   1238  N   GLU B  34      19.111  -0.206  11.360  1.00 14.19           N  
-ATOM   1239  CA  GLU B  34      19.536  -0.485   9.975  1.00 16.04           C  
-ATOM   1240  C   GLU B  34      20.898  -1.177   9.727  1.00 15.98           C  
-ATOM   1241  O   GLU B  34      21.813  -1.161  10.535  1.00 15.35           O  
-ATOM   1242  CB  GLU B  34      19.605   0.826   9.249  1.00 19.39           C  
-ATOM   1243  CG  GLU B  34      20.722   1.739   9.795  1.00 26.76           C  
-ATOM   1244  CD  GLU B  34      20.801   2.877   8.814  1.00 34.63           C  
-ATOM   1245  OE1 GLU B  34      21.217   2.616   7.682  1.00 43.75           O  
-ATOM   1246  OE2 GLU B  34      20.420   3.998   9.160  1.00 32.10           O  
-ATOM   1247  H   GLU B  34      19.139   0.709  11.757  1.00 15.00           H  
-ATOM   1248  N   GLU B  35      21.037  -1.752   8.535  1.00 17.85           N  
-ATOM   1249  CA  GLU B  35      22.295  -2.452   8.201  1.00 19.01           C  
-ATOM   1250  C   GLU B  35      23.624  -1.752   8.500  1.00 20.56           C  
-ATOM   1251  O   GLU B  35      23.953  -0.712   7.941  1.00 22.63           O  
-ATOM   1252  CB  GLU B  35      22.267  -2.892   6.739  1.00 18.71           C  
-ATOM   1253  CG  GLU B  35      23.137  -4.070   6.309  1.00 25.41           C  
-ATOM   1254  CD  GLU B  35      23.127  -5.194   7.320  1.00 31.07           C  
-ATOM   1255  OE1 GLU B  35      22.065  -5.751   7.614  1.00 33.01           O  
-ATOM   1256  OE2 GLU B  35      24.211  -5.505   7.809  1.00 33.12           O  
-ATOM   1257  H   GLU B  35      20.282  -1.708   7.888  1.00 15.00           H  
-ATOM   1258  N   MET B  36      24.359  -2.401   9.417  1.00 17.85           N  
-ATOM   1259  CA  MET B  36      25.668  -1.889   9.802  1.00 16.22           C  
-ATOM   1260  C   MET B  36      26.715  -2.887  10.316  1.00 19.10           C  
-ATOM   1261  O   MET B  36      26.436  -3.975  10.790  1.00 20.28           O  
-ATOM   1262  CB  MET B  36      25.499  -0.745  10.786  1.00 18.45           C  
-ATOM   1263  CG  MET B  36      25.081  -1.138  12.201  1.00 21.13           C  
-ATOM   1264  SD  MET B  36      25.048   0.354  13.194  1.00 23.85           S  
-ATOM   1265  CE  MET B  36      23.662   1.119  12.338  1.00 23.44           C  
-ATOM   1266  H   MET B  36      23.929  -3.187   9.853  1.00 15.00           H  
-ATOM   1267  N   ASN B  37      27.986  -2.485  10.207  1.00 22.03           N  
-ATOM   1268  CA  ASN B  37      28.949  -3.438  10.791  1.00 23.18           C  
-ATOM   1269  C   ASN B  37      29.378  -3.126  12.225  1.00 19.96           C  
-ATOM   1270  O   ASN B  37      29.725  -2.007  12.566  1.00 20.91           O  
-ATOM   1271  CB  ASN B  37      30.132  -3.676   9.826  1.00 27.49           C  
-ATOM   1272  CG  ASN B  37      30.702  -5.077  10.023  1.00 35.24           C  
-ATOM   1273  OD1 ASN B  37      30.397  -5.788  10.963  1.00 41.93           O  
-ATOM   1274  ND2 ASN B  37      31.570  -5.480   9.113  1.00 36.98           N  
-ATOM   1275  H   ASN B  37      28.195  -1.569   9.874  1.00 15.00           H  
-ATOM   1276 HD21 ASN B  37      31.921  -6.393   9.305  1.00 15.00           H  
-ATOM   1277 HD22 ASN B  37      31.883  -4.926   8.350  1.00 15.00           H  
-ATOM   1278  N   LEU B  38      29.309  -4.142  13.064  1.00 16.38           N  
-ATOM   1279  CA  LEU B  38      29.572  -3.902  14.486  1.00 13.73           C  
-ATOM   1280  C   LEU B  38      30.672  -4.815  15.041  1.00 16.59           C  
-ATOM   1281  O   LEU B  38      30.881  -5.966  14.639  1.00 18.31           O  
-ATOM   1282  CB  LEU B  38      28.261  -4.104  15.252  1.00  8.78           C  
-ATOM   1283  CG  LEU B  38      27.534  -2.931  15.893  1.00  8.20           C  
-ATOM   1284  CD1 LEU B  38      27.680  -1.620  15.152  1.00  6.79           C  
-ATOM   1285  CD2 LEU B  38      26.049  -3.255  16.082  1.00  9.67           C  
-ATOM   1286  H   LEU B  38      29.106  -5.046  12.686  1.00 15.00           H  
-ATOM   1287  N   PRO B  39      31.437  -4.284  16.011  1.00 16.54           N  
-ATOM   1288  CA  PRO B  39      32.392  -5.211  16.638  1.00 16.80           C  
-ATOM   1289  C   PRO B  39      31.710  -6.381  17.333  1.00 18.98           C  
-ATOM   1290  O   PRO B  39      30.861  -6.185  18.187  1.00 23.65           O  
-ATOM   1291  CB  PRO B  39      33.194  -4.307  17.571  1.00 11.55           C  
-ATOM   1292  CG  PRO B  39      32.285  -3.098  17.816  1.00 18.60           C  
-ATOM   1293  CD  PRO B  39      31.499  -2.919  16.509  1.00 15.25           C  
-ATOM   1294  N   GLY B  40      32.112  -7.602  16.940  1.00 19.65           N  
-ATOM   1295  CA  GLY B  40      31.768  -8.774  17.771  1.00 19.46           C  
-ATOM   1296  C   GLY B  40      31.086 -10.008  17.131  1.00 19.70           C  
-ATOM   1297  O   GLY B  40      30.880 -10.132  15.928  1.00 16.77           O  
-ATOM   1298  H   GLY B  40      32.609  -7.655  16.081  1.00 15.00           H  
-ATOM   1299  N   LYS B  41      30.735 -10.942  18.032  1.00 22.02           N  
-ATOM   1300  CA  LYS B  41      29.912 -12.108  17.617  1.00 23.82           C  
-ATOM   1301  C   LYS B  41      28.393 -11.915  17.692  1.00 21.29           C  
-ATOM   1302  O   LYS B  41      27.859 -11.242  18.567  1.00 25.33           O  
-ATOM   1303  CB  LYS B  41      30.291 -13.337  18.450  1.00 28.74           C  
-ATOM   1304  CG  LYS B  41      31.518 -14.026  17.845  1.00 36.82           C  
-ATOM   1305  CD  LYS B  41      32.275 -14.891  18.859  1.00 43.84           C  
-ATOM   1306  CE  LYS B  41      33.584 -15.475  18.292  1.00 50.21           C  
-ATOM   1307  NZ  LYS B  41      34.272 -16.305  19.307  1.00 53.29           N  
-ATOM   1308  H   LYS B  41      30.884 -10.710  18.991  1.00 15.00           H  
-ATOM   1309  HZ1 LYS B  41      34.471 -15.730  20.151  1.00 15.00           H  
-ATOM   1310  HZ2 LYS B  41      33.664 -17.106  19.573  1.00 15.00           H  
-ATOM   1311  HZ3 LYS B  41      35.165 -16.665  18.913  1.00 15.00           H  
-ATOM   1312  N   TRP B  42      27.716 -12.539  16.733  1.00 17.46           N  
-ATOM   1313  CA  TRP B  42      26.251 -12.403  16.649  1.00 13.49           C  
-ATOM   1314  C   TRP B  42      25.510 -13.703  16.324  1.00 12.15           C  
-ATOM   1315  O   TRP B  42      26.051 -14.654  15.782  1.00 14.95           O  
-ATOM   1316  CB  TRP B  42      25.920 -11.301  15.634  1.00 12.14           C  
-ATOM   1317  CG  TRP B  42      26.433 -11.709  14.276  1.00 13.33           C  
-ATOM   1318  CD1 TRP B  42      27.694 -11.399  13.751  1.00 11.85           C  
-ATOM   1319  CD2 TRP B  42      25.816 -12.577  13.295  1.00 13.96           C  
-ATOM   1320  NE1 TRP B  42      27.895 -12.010  12.555  1.00 15.10           N  
-ATOM   1321  CE2 TRP B  42      26.761 -12.752  12.231  1.00 16.59           C  
-ATOM   1322  CE3 TRP B  42      24.574 -13.230  13.225  1.00 15.64           C  
-ATOM   1323  CZ2 TRP B  42      26.437 -13.571  11.121  1.00 13.61           C  
-ATOM   1324  CZ3 TRP B  42      24.267 -14.045  12.116  1.00 15.99           C  
-ATOM   1325  CH2 TRP B  42      25.190 -14.212  11.063  1.00 13.09           C  
-ATOM   1326  H   TRP B  42      28.224 -13.083  16.070  1.00 15.00           H  
-ATOM   1327  HE1 TRP B  42      28.703 -11.932  12.009  1.00 15.00           H  
-ATOM   1328  N   LYS B  43      24.230 -13.726  16.645  1.00 14.76           N  
-ATOM   1329  CA  LYS B  43      23.372 -14.840  16.156  1.00 15.01           C  
-ATOM   1330  C   LYS B  43      22.199 -14.340  15.321  1.00 11.60           C  
-ATOM   1331  O   LYS B  43      21.748 -13.221  15.518  1.00  8.57           O  
-ATOM   1332  CB  LYS B  43      22.767 -15.644  17.315  1.00 16.41           C  
-ATOM   1333  CG  LYS B  43      23.607 -15.698  18.598  1.00 25.64           C  
-ATOM   1334  CD  LYS B  43      22.793 -16.192  19.807  1.00 30.49           C  
-ATOM   1335  CE  LYS B  43      23.348 -15.681  21.147  1.00 36.04           C  
-ATOM   1336  NZ  LYS B  43      22.471 -16.056  22.271  1.00 38.16           N  
-ATOM   1337  H   LYS B  43      23.865 -12.950  17.161  1.00 15.00           H  
-ATOM   1338  HZ1 LYS B  43      22.222 -17.062  22.183  1.00 15.00           H  
-ATOM   1339  HZ2 LYS B  43      22.986 -15.906  23.162  1.00 15.00           H  
-ATOM   1340  HZ3 LYS B  43      21.605 -15.481  22.263  1.00 15.00           H  
-ATOM   1341  N   PRO B  44      21.685 -15.153  14.386  1.00 11.50           N  
-ATOM   1342  CA  PRO B  44      20.414 -14.773  13.752  1.00 10.15           C  
-ATOM   1343  C   PRO B  44      19.083 -15.026  14.525  1.00 14.71           C  
-ATOM   1344  O   PRO B  44      18.892 -15.789  15.474  1.00 15.94           O  
-ATOM   1345  CB  PRO B  44      20.520 -15.507  12.434  1.00  7.39           C  
-ATOM   1346  CG  PRO B  44      21.262 -16.797  12.740  1.00 10.30           C  
-ATOM   1347  CD  PRO B  44      22.250 -16.379  13.839  1.00 15.80           C  
-ATOM   1348  N   LYS B  45      18.106 -14.284  14.016  1.00 14.12           N  
-ATOM   1349  CA  LYS B  45      16.794 -14.321  14.642  1.00  7.59           C  
-ATOM   1350  C   LYS B  45      15.674 -14.033  13.602  1.00 10.68           C  
-ATOM   1351  O   LYS B  45      15.874 -13.253  12.677  1.00 13.93           O  
-ATOM   1352  CB  LYS B  45      16.948 -13.268  15.700  1.00  2.27           C  
-ATOM   1353  CG  LYS B  45      16.151 -13.533  16.934  1.00 10.10           C  
-ATOM   1354  CD  LYS B  45      15.901 -12.228  17.660  1.00 13.52           C  
-ATOM   1355  CE  LYS B  45      14.845 -12.483  18.738  1.00 22.70           C  
-ATOM   1356  NZ  LYS B  45      14.288 -11.214  19.244  1.00 24.26           N  
-ATOM   1357  H   LYS B  45      18.350 -13.597  13.327  1.00 15.00           H  
-ATOM   1358  HZ1 LYS B  45      13.969 -10.630  18.445  1.00 15.00           H  
-ATOM   1359  HZ2 LYS B  45      13.480 -11.422  19.864  1.00 15.00           H  
-ATOM   1360  HZ3 LYS B  45      15.017 -10.705  19.784  1.00 15.00           H  
-ATOM   1361  N   MET B  46      14.490 -14.663  13.752  1.00 15.78           N  
-ATOM   1362  CA  MET B  46      13.281 -14.132  13.037  1.00 13.78           C  
-ATOM   1363  C   MET B  46      12.336 -13.203  13.877  1.00 11.68           C  
-ATOM   1364  O   MET B  46      11.738 -13.624  14.856  1.00 11.56           O  
-ATOM   1365  CB  MET B  46      12.405 -15.249  12.457  1.00  7.23           C  
-ATOM   1366  CG  MET B  46      13.121 -16.153  11.481  1.00 10.18           C  
-ATOM   1367  SD  MET B  46      13.485 -15.302   9.972  1.00 15.69           S  
-ATOM   1368  CE  MET B  46      11.863 -15.290   9.206  1.00  8.69           C  
-ATOM   1369  H   MET B  46      14.423 -15.366  14.457  1.00 15.00           H  
-ATOM   1370  N   ILE B  47      12.207 -11.923  13.471  1.00 11.05           N  
-ATOM   1371  CA  ILE B  47      11.224 -11.056  14.153  1.00  8.18           C  
-ATOM   1372  C   ILE B  47      10.063 -10.567  13.256  1.00  6.17           C  
-ATOM   1373  O   ILE B  47      10.203 -10.268  12.071  1.00  4.21           O  
-ATOM   1374  CB  ILE B  47      11.868  -9.870  14.915  1.00  6.47           C  
-ATOM   1375  CG1 ILE B  47      12.676  -8.934  14.035  1.00  8.49           C  
-ATOM   1376  CG2 ILE B  47      12.748 -10.294  16.084  1.00  2.00           C  
-ATOM   1377  CD1 ILE B  47      12.795  -7.565  14.730  1.00  7.40           C  
-ATOM   1378  H   ILE B  47      12.692 -11.654  12.636  1.00 15.00           H  
-ATOM   1379  N   GLY B  48       8.867 -10.542  13.860  1.00  7.20           N  
-ATOM   1380  CA  GLY B  48       7.681 -10.220  13.032  1.00  8.57           C  
-ATOM   1381  C   GLY B  48       6.758  -9.082  13.466  1.00  9.75           C  
-ATOM   1382  O   GLY B  48       6.748  -8.612  14.598  1.00  8.98           O  
-ATOM   1383  H   GLY B  48       8.821 -10.741  14.834  1.00 15.00           H  
-ATOM   1384  N   GLY B  49       5.941  -8.656  12.514  1.00 13.64           N  
-ATOM   1385  CA  GLY B  49       4.937  -7.642  12.885  1.00 12.84           C  
-ATOM   1386  C   GLY B  49       4.027  -7.270  11.734  1.00 15.22           C  
-ATOM   1387  O   GLY B  49       3.748  -8.129  10.915  1.00 18.27           O  
-ATOM   1388  H   GLY B  49       5.989  -9.057  11.606  1.00 15.00           H  
-ATOM   1389  N   ILE B  50       3.573  -6.002  11.639  1.00 13.68           N  
-ATOM   1390  CA  ILE B  50       2.706  -5.646  10.491  1.00 11.58           C  
-ATOM   1391  C   ILE B  50       3.278  -6.090   9.113  1.00 13.86           C  
-ATOM   1392  O   ILE B  50       4.400  -5.782   8.730  1.00 20.94           O  
-ATOM   1393  CB  ILE B  50       2.409  -4.126  10.524  1.00 10.42           C  
-ATOM   1394  CG1 ILE B  50       1.846  -3.670  11.872  1.00  7.91           C  
-ATOM   1395  CG2 ILE B  50       1.502  -3.590   9.395  1.00  2.54           C  
-ATOM   1396  CD1 ILE B  50       0.604  -4.431  12.287  1.00  8.46           C  
-ATOM   1397  H   ILE B  50       3.886  -5.334  12.323  1.00 15.00           H  
-ATOM   1398  N   GLY B  51       2.506  -6.887   8.376  1.00 12.85           N  
-ATOM   1399  CA  GLY B  51       3.070  -7.232   7.062  1.00 11.85           C  
-ATOM   1400  C   GLY B  51       3.804  -8.561   7.004  1.00 11.64           C  
-ATOM   1401  O   GLY B  51       3.910  -9.207   5.975  1.00 13.97           O  
-ATOM   1402  H   GLY B  51       1.636  -7.226   8.725  1.00 15.00           H  
-ATOM   1403  N   GLY B  52       4.281  -8.956   8.192  1.00 10.16           N  
-ATOM   1404  CA  GLY B  52       5.063 -10.188   8.325  1.00  8.77           C  
-ATOM   1405  C   GLY B  52       6.412 -10.082   9.085  1.00 10.56           C  
-ATOM   1406  O   GLY B  52       6.637  -9.230   9.933  1.00 11.23           O  
-ATOM   1407  H   GLY B  52       4.104  -8.383   8.992  1.00 15.00           H  
-ATOM   1408  N   PHE B  53       7.281 -11.045   8.747  1.00 11.07           N  
-ATOM   1409  CA  PHE B  53       8.617 -11.307   9.317  1.00 11.70           C  
-ATOM   1410  C   PHE B  53       9.829 -10.842   8.488  1.00 15.80           C  
-ATOM   1411  O   PHE B  53       9.897 -11.013   7.274  1.00 18.07           O  
-ATOM   1412  CB  PHE B  53       8.808 -12.806   9.572  1.00  4.31           C  
-ATOM   1413  CG  PHE B  53       8.086 -13.211  10.823  1.00  4.87           C  
-ATOM   1414  CD1 PHE B  53       6.707 -13.481  10.761  1.00  6.81           C  
-ATOM   1415  CD2 PHE B  53       8.807 -13.338  12.023  1.00  2.00           C  
-ATOM   1416  CE1 PHE B  53       6.043 -13.950  11.908  1.00 10.37           C  
-ATOM   1417  CE2 PHE B  53       8.152 -13.838  13.157  1.00  4.35           C  
-ATOM   1418  CZ  PHE B  53       6.780 -14.160  13.088  1.00  4.36           C  
-ATOM   1419  H   PHE B  53       6.973 -11.592   7.970  1.00 15.00           H  
-ATOM   1420  N   ILE B  54      10.807 -10.278   9.234  1.00 16.52           N  
-ATOM   1421  CA  ILE B  54      12.170 -10.098   8.704  1.00 10.33           C  
-ATOM   1422  C   ILE B  54      13.260 -10.938   9.408  1.00  9.77           C  
-ATOM   1423  O   ILE B  54      13.132 -11.362  10.558  1.00  7.99           O  
-ATOM   1424  CB  ILE B  54      12.572  -8.613   8.634  1.00  6.25           C  
-ATOM   1425  CG1 ILE B  54      12.653  -7.928  10.004  1.00  9.81           C  
-ATOM   1426  CG2 ILE B  54      11.639  -7.857   7.703  1.00  2.00           C  
-ATOM   1427  CD1 ILE B  54      13.384  -6.579   9.991  1.00  2.88           C  
-ATOM   1428  H   ILE B  54      10.591 -10.082  10.192  1.00 15.00           H  
-ATOM   1429  N   LYS B  55      14.367 -11.147   8.652  1.00 10.99           N  
-ATOM   1430  CA  LYS B  55      15.595 -11.645   9.329  1.00 10.11           C  
-ATOM   1431  C   LYS B  55      16.630 -10.591   9.723  1.00  5.92           C  
-ATOM   1432  O   LYS B  55      16.878  -9.611   9.044  1.00  6.28           O  
-ATOM   1433  CB  LYS B  55      16.267 -12.792   8.562  1.00 12.08           C  
-ATOM   1434  CG  LYS B  55      17.209 -13.621   9.428  1.00 18.95           C  
-ATOM   1435  CD  LYS B  55      17.995 -14.639   8.595  1.00 26.21           C  
-ATOM   1436  CE  LYS B  55      19.344 -14.978   9.238  1.00 30.94           C  
-ATOM   1437  NZ  LYS B  55      20.154 -15.900   8.409  1.00 35.50           N  
-ATOM   1438  H   LYS B  55      14.363 -10.794   7.720  1.00 15.00           H  
-ATOM   1439  HZ1 LYS B  55      19.567 -16.713   8.131  1.00 15.00           H  
-ATOM   1440  HZ2 LYS B  55      20.484 -15.400   7.560  1.00 15.00           H  
-ATOM   1441  HZ3 LYS B  55      20.969 -16.233   8.962  1.00 15.00           H  
-ATOM   1442  N   VAL B  56      17.170 -10.858  10.902  1.00  8.08           N  
-ATOM   1443  CA  VAL B  56      17.925  -9.967  11.800  1.00  8.36           C  
-ATOM   1444  C   VAL B  56      19.180 -10.675  12.405  1.00  9.26           C  
-ATOM   1445  O   VAL B  56      19.237 -11.905  12.504  1.00 10.25           O  
-ATOM   1446  CB  VAL B  56      16.825  -9.604  12.832  1.00 11.67           C  
-ATOM   1447  CG1 VAL B  56      17.084  -9.976  14.294  1.00 12.60           C  
-ATOM   1448  CG2 VAL B  56      16.255  -8.214  12.568  1.00 14.41           C  
-ATOM   1449  H   VAL B  56      16.866 -11.733  11.281  1.00 15.00           H  
-ATOM   1450  N   ARG B  57      20.168  -9.866  12.832  1.00  8.70           N  
-ATOM   1451  CA  ARG B  57      21.337 -10.349  13.610  1.00 10.33           C  
-ATOM   1452  C   ARG B  57      21.395  -9.718  14.992  1.00 10.16           C  
-ATOM   1453  O   ARG B  57      21.362  -8.504  15.149  1.00  9.24           O  
-ATOM   1454  CB  ARG B  57      22.727 -10.090  12.937  1.00  8.35           C  
-ATOM   1455  CG  ARG B  57      22.713 -10.404  11.425  1.00 13.65           C  
-ATOM   1456  CD  ARG B  57      24.024 -10.465  10.619  1.00 11.84           C  
-ATOM   1457  NE  ARG B  57      24.804  -9.225  10.674  1.00 16.18           N  
-ATOM   1458  CZ  ARG B  57      24.649  -8.242   9.749  1.00 22.99           C  
-ATOM   1459  NH1 ARG B  57      23.787  -8.366   8.737  1.00 24.07           N  
-ATOM   1460  NH2 ARG B  57      25.371  -7.121   9.840  1.00 19.42           N  
-ATOM   1461  H   ARG B  57      20.044  -8.904  12.610  1.00 15.00           H  
-ATOM   1462  HE  ARG B  57      25.451  -9.064  11.420  1.00 15.00           H  
-ATOM   1463 HH11 ARG B  57      23.234  -9.194   8.644  1.00 15.00           H  
-ATOM   1464 HH12 ARG B  57      23.691  -7.628   8.068  1.00 15.00           H  
-ATOM   1465 HH21 ARG B  57      26.017  -7.011  10.597  1.00 15.00           H  
-ATOM   1466 HH22 ARG B  57      25.270  -6.397   9.158  1.00 15.00           H  
-ATOM   1467  N   GLN B  58      21.486 -10.570  15.988  1.00  7.03           N  
-ATOM   1468  CA  GLN B  58      21.592 -10.082  17.357  1.00 10.22           C  
-ATOM   1469  C   GLN B  58      22.996  -9.771  17.916  1.00 13.31           C  
-ATOM   1470  O   GLN B  58      23.802 -10.678  18.113  1.00 16.89           O  
-ATOM   1471  CB  GLN B  58      20.886 -11.120  18.237  1.00 12.64           C  
-ATOM   1472  CG  GLN B  58      21.070 -10.886  19.729  1.00 17.77           C  
-ATOM   1473  CD  GLN B  58      20.058 -11.736  20.440  1.00 25.70           C  
-ATOM   1474  OE1 GLN B  58      19.913 -12.907  20.192  1.00 33.64           O  
-ATOM   1475  NE2 GLN B  58      19.283 -11.126  21.315  1.00 30.17           N  
-ATOM   1476  H   GLN B  58      21.408 -11.533  15.773  1.00 15.00           H  
-ATOM   1477 HE21 GLN B  58      18.621 -11.771  21.684  1.00 15.00           H  
-ATOM   1478 HE22 GLN B  58      19.338 -10.167  21.559  1.00 15.00           H  
-ATOM   1479  N   TYR B  59      23.236  -8.475  18.241  1.00 11.16           N  
-ATOM   1480  CA  TYR B  59      24.436  -8.173  19.042  1.00  7.33           C  
-ATOM   1481  C   TYR B  59      24.160  -7.804  20.484  1.00  7.47           C  
-ATOM   1482  O   TYR B  59      23.241  -7.060  20.840  1.00 10.58           O  
-ATOM   1483  CB  TYR B  59      25.371  -7.105  18.436  1.00  4.61           C  
-ATOM   1484  CG  TYR B  59      25.778  -7.327  16.992  1.00  2.00           C  
-ATOM   1485  CD1 TYR B  59      24.840  -7.147  15.954  1.00  3.44           C  
-ATOM   1486  CD2 TYR B  59      27.113  -7.657  16.698  1.00  2.40           C  
-ATOM   1487  CE1 TYR B  59      25.261  -7.249  14.608  1.00  7.27           C  
-ATOM   1488  CE2 TYR B  59      27.540  -7.767  15.353  1.00  2.54           C  
-ATOM   1489  CZ  TYR B  59      26.618  -7.530  14.311  1.00  7.43           C  
-ATOM   1490  OH  TYR B  59      27.042  -7.529  12.985  1.00 11.55           O  
-ATOM   1491  H   TYR B  59      22.548  -7.789  17.999  1.00 15.00           H  
-ATOM   1492  HH  TYR B  59      27.983  -7.657  12.954  1.00 15.00           H  
-ATOM   1493  N   ASP B  60      25.010  -8.383  21.321  1.00  5.52           N  
-ATOM   1494  CA  ASP B  60      24.952  -8.043  22.752  1.00 11.07           C  
-ATOM   1495  C   ASP B  60      25.991  -7.060  23.263  1.00 13.43           C  
-ATOM   1496  O   ASP B  60      27.047  -6.935  22.676  1.00 20.73           O  
-ATOM   1497  CB  ASP B  60      25.082  -9.282  23.617  1.00 15.28           C  
-ATOM   1498  CG  ASP B  60      23.954 -10.241  23.296  1.00 18.44           C  
-ATOM   1499  OD1 ASP B  60      22.860  -9.744  23.015  1.00 16.85           O  
-ATOM   1500  OD2 ASP B  60      24.181 -11.465  23.320  1.00 19.95           O  
-ATOM   1501  H   ASP B  60      25.741  -8.939  20.927  1.00 15.00           H  
-ATOM   1502  N   GLN B  61      25.680  -6.359  24.359  1.00 11.99           N  
-ATOM   1503  CA  GLN B  61      26.655  -5.387  24.929  1.00 14.03           C  
-ATOM   1504  C   GLN B  61      27.100  -4.131  24.148  1.00 12.65           C  
-ATOM   1505  O   GLN B  61      28.092  -3.460  24.385  1.00  9.03           O  
-ATOM   1506  CB  GLN B  61      27.843  -6.114  25.593  1.00 24.34           C  
-ATOM   1507  CG  GLN B  61      27.531  -6.962  26.835  1.00 35.39           C  
-ATOM   1508  CD  GLN B  61      26.983  -6.063  27.946  1.00 47.74           C  
-ATOM   1509  OE1 GLN B  61      26.140  -5.195  27.786  1.00 51.02           O  
-ATOM   1510  NE2 GLN B  61      27.471  -6.306  29.148  1.00 55.07           N  
-ATOM   1511  H   GLN B  61      24.795  -6.513  24.791  1.00 15.00           H  
-ATOM   1512 HE21 GLN B  61      27.031  -5.678  29.788  1.00 15.00           H  
-ATOM   1513 HE22 GLN B  61      28.160  -6.986  29.364  1.00 15.00           H  
-ATOM   1514  N   ILE B  62      26.251  -3.796  23.179  1.00 15.70           N  
-ATOM   1515  CA  ILE B  62      26.481  -2.555  22.443  1.00 12.03           C  
-ATOM   1516  C   ILE B  62      26.180  -1.354  23.300  1.00 14.39           C  
-ATOM   1517  O   ILE B  62      25.092  -1.272  23.856  1.00 12.23           O  
-ATOM   1518  CB  ILE B  62      25.600  -2.457  21.182  1.00  5.49           C  
-ATOM   1519  CG1 ILE B  62      25.559  -3.776  20.432  1.00  5.59           C  
-ATOM   1520  CG2 ILE B  62      26.128  -1.327  20.278  1.00  3.31           C  
-ATOM   1521  CD1 ILE B  62      26.921  -4.324  19.958  1.00  7.41           C  
-ATOM   1522  H   ILE B  62      25.381  -4.278  23.102  1.00 15.00           H  
-ATOM   1523  N   PRO B  63      27.164  -0.428  23.385  1.00 15.61           N  
-ATOM   1524  CA  PRO B  63      26.906   0.898  23.941  1.00 13.48           C  
-ATOM   1525  C   PRO B  63      26.293   1.795  22.909  1.00 13.82           C  
-ATOM   1526  O   PRO B  63      26.734   1.853  21.766  1.00 15.11           O  
-ATOM   1527  CB  PRO B  63      28.303   1.391  24.340  1.00 14.26           C  
-ATOM   1528  CG  PRO B  63      29.197   0.154  24.279  1.00 19.67           C  
-ATOM   1529  CD  PRO B  63      28.572  -0.618  23.111  1.00 19.48           C  
-ATOM   1530  N   VAL B  64      25.233   2.488  23.357  1.00 14.77           N  
-ATOM   1531  CA  VAL B  64      24.634   3.508  22.485  1.00 13.40           C  
-ATOM   1532  C   VAL B  64      24.339   4.803  23.230  1.00 15.46           C  
-ATOM   1533  O   VAL B  64      23.944   4.810  24.387  1.00 16.60           O  
-ATOM   1534  CB  VAL B  64      23.501   2.988  21.503  1.00 11.21           C  
-ATOM   1535  CG1 VAL B  64      22.926   1.611  21.779  1.00  3.55           C  
-ATOM   1536  CG2 VAL B  64      22.439   4.014  21.112  1.00  8.00           C  
-ATOM   1537  H   VAL B  64      24.918   2.327  24.293  1.00 15.00           H  
-ATOM   1538  N   GLU B  65      24.606   5.911  22.539  1.00 16.43           N  
-ATOM   1539  CA  GLU B  65      24.175   7.152  23.161  1.00 18.66           C  
-ATOM   1540  C   GLU B  65      22.979   7.838  22.511  1.00 19.98           C  
-ATOM   1541  O   GLU B  65      22.969   8.218  21.351  1.00 20.05           O  
-ATOM   1542  CB  GLU B  65      25.336   8.115  23.378  1.00 21.70           C  
-ATOM   1543  CG  GLU B  65      24.919   9.208  24.341  1.00 29.65           C  
-ATOM   1544  CD  GLU B  65      26.083  10.070  24.736  1.00 36.74           C  
-ATOM   1545  OE1 GLU B  65      26.320  11.055  24.038  1.00 38.38           O  
-ATOM   1546  OE2 GLU B  65      26.723   9.772  25.754  1.00 42.36           O  
-ATOM   1547  H   GLU B  65      25.013   5.841  21.629  1.00 15.00           H  
-ATOM   1548  N   ILE B  66      21.940   7.962  23.333  1.00 18.67           N  
-ATOM   1549  CA  ILE B  66      20.655   8.450  22.838  1.00 21.20           C  
-ATOM   1550  C   ILE B  66      20.204   9.728  23.515  1.00 22.01           C  
-ATOM   1551  O   ILE B  66      20.030   9.800  24.731  1.00 17.93           O  
-ATOM   1552  CB  ILE B  66      19.633   7.322  22.954  1.00 29.17           C  
-ATOM   1553  CG1 ILE B  66      18.184   7.765  22.953  1.00 29.67           C  
-ATOM   1554  CG2 ILE B  66      19.883   6.414  24.176  1.00 36.07           C  
-ATOM   1555  CD1 ILE B  66      17.378   6.470  22.919  1.00 37.39           C  
-ATOM   1556  H   ILE B  66      22.084   7.662  24.277  1.00 15.00           H  
-ATOM   1557  N   CYS B  67      20.130  10.773  22.653  1.00 21.67           N  
-ATOM   1558  CA  CYS B  67      19.868  12.129  23.183  1.00 24.86           C  
-ATOM   1559  C   CYS B  67      20.683  12.628  24.398  1.00 27.18           C  
-ATOM   1560  O   CYS B  67      20.158  13.217  25.331  1.00 32.07           O  
-ATOM   1561  CB  CYS B  67      18.379  12.323  23.536  1.00 26.01           C  
-ATOM   1562  SG  CYS B  67      17.441  13.262  22.312  1.00 31.34           S  
-ATOM   1563  H   CYS B  67      20.189  10.569  21.672  1.00 15.00           H  
-ATOM   1564  N   GLY B  68      21.999  12.356  24.407  1.00 25.32           N  
-ATOM   1565  CA  GLY B  68      22.716  12.679  25.663  1.00 19.59           C  
-ATOM   1566  C   GLY B  68      22.794  11.604  26.757  1.00 19.67           C  
-ATOM   1567  O   GLY B  68      23.457  11.726  27.772  1.00 20.47           O  
-ATOM   1568  H   GLY B  68      22.406  11.891  23.626  1.00 15.00           H  
-ATOM   1569  N   HIS B  69      22.110  10.491  26.512  1.00 19.22           N  
-ATOM   1570  CA  HIS B  69      22.143   9.499  27.575  1.00 21.19           C  
-ATOM   1571  C   HIS B  69      22.852   8.196  27.168  1.00 23.33           C  
-ATOM   1572  O   HIS B  69      22.624   7.632  26.113  1.00 25.34           O  
-ATOM   1573  CB  HIS B  69      20.703   9.191  28.092  1.00 25.56           C  
-ATOM   1574  CG  HIS B  69      19.843  10.386  28.515  1.00 28.62           C  
-ATOM   1575  ND1 HIS B  69      19.325  10.554  29.754  1.00 28.41           N  
-ATOM   1576  CD2 HIS B  69      19.453  11.490  27.750  1.00 30.83           C  
-ATOM   1577  CE1 HIS B  69      18.641  11.738  29.777  1.00 30.39           C  
-ATOM   1578  NE2 HIS B  69      18.726  12.315  28.538  1.00 33.59           N  
-ATOM   1579  H   HIS B  69      21.463  10.446  25.757  1.00 15.00           H  
-ATOM   1580  HD1 HIS B  69      19.357   9.932  30.504  1.00 15.00           H  
-ATOM   1581  N   LYS B  70      23.683   7.692  28.070  1.00 26.10           N  
-ATOM   1582  CA  LYS B  70      24.147   6.296  27.941  1.00 26.44           C  
-ATOM   1583  C   LYS B  70      23.153   5.138  28.154  1.00 24.20           C  
-ATOM   1584  O   LYS B  70      22.630   4.904  29.238  1.00 22.46           O  
-ATOM   1585  CB  LYS B  70      25.305   5.947  28.897  1.00 32.97           C  
-ATOM   1586  CG  LYS B  70      25.920   7.049  29.766  1.00 45.39           C  
-ATOM   1587  CD  LYS B  70      27.070   7.863  29.144  1.00 55.83           C  
-ATOM   1588  CE  LYS B  70      27.628   8.851  30.192  1.00 61.60           C  
-ATOM   1589  NZ  LYS B  70      29.049   9.144  29.936  1.00 66.82           N  
-ATOM   1590  H   LYS B  70      23.780   8.222  28.908  1.00 15.00           H  
-ATOM   1591  HZ1 LYS B  70      29.401   8.506  29.193  1.00 15.00           H  
-ATOM   1592  HZ2 LYS B  70      29.168  10.130  29.630  1.00 15.00           H  
-ATOM   1593  HZ3 LYS B  70      29.597   8.979  30.806  1.00 15.00           H  
-ATOM   1594  N   ALA B  71      23.009   4.349  27.090  1.00 21.63           N  
-ATOM   1595  CA  ALA B  71      22.576   2.978  27.368  1.00 18.01           C  
-ATOM   1596  C   ALA B  71      23.596   1.930  26.894  1.00 16.20           C  
-ATOM   1597  O   ALA B  71      24.524   2.199  26.131  1.00 17.84           O  
-ATOM   1598  CB  ALA B  71      21.223   2.724  26.702  1.00 15.87           C  
-ATOM   1599  H   ALA B  71      23.336   4.643  26.191  1.00 15.00           H  
-ATOM   1600  N   ILE B  72      23.382   0.708  27.363  1.00 13.59           N  
-ATOM   1601  CA  ILE B  72      24.104  -0.478  26.873  1.00 15.46           C  
-ATOM   1602  C   ILE B  72      23.229  -1.722  26.797  1.00 13.71           C  
-ATOM   1603  O   ILE B  72      22.621  -2.213  27.750  1.00 16.33           O  
-ATOM   1604  CB  ILE B  72      25.348  -0.855  27.715  1.00 20.10           C  
-ATOM   1605  CG1 ILE B  72      26.167   0.377  28.088  1.00 26.26           C  
-ATOM   1606  CG2 ILE B  72      26.252  -1.857  26.968  1.00 20.07           C  
-ATOM   1607  CD1 ILE B  72      27.266   0.065  29.097  1.00 32.25           C  
-ATOM   1608  H   ILE B  72      22.708   0.658  28.101  1.00 15.00           H  
-ATOM   1609  N   GLY B  73      23.201  -2.239  25.596  1.00 11.67           N  
-ATOM   1610  CA  GLY B  73      22.655  -3.574  25.482  1.00  8.87           C  
-ATOM   1611  C   GLY B  73      22.522  -4.085  24.067  1.00  6.58           C  
-ATOM   1612  O   GLY B  73      23.303  -3.787  23.177  1.00  5.20           O  
-ATOM   1613  H   GLY B  73      23.670  -1.766  24.857  1.00 15.00           H  
-ATOM   1614  N   THR B  74      21.478  -4.898  23.926  1.00  6.84           N  
-ATOM   1615  CA  THR B  74      21.186  -5.594  22.663  1.00 11.08           C  
-ATOM   1616  C   THR B  74      20.493  -4.851  21.500  1.00 14.36           C  
-ATOM   1617  O   THR B  74      19.344  -4.398  21.562  1.00 14.96           O  
-ATOM   1618  CB  THR B  74      20.471  -6.889  23.036  1.00  8.01           C  
-ATOM   1619  OG1 THR B  74      21.331  -7.561  23.970  1.00  8.78           O  
-ATOM   1620  CG2 THR B  74      20.123  -7.812  21.873  1.00  3.87           C  
-ATOM   1621  H   THR B  74      20.903  -5.031  24.731  1.00 15.00           H  
-ATOM   1622  HG1 THR B  74      22.051  -7.890  23.448  1.00 15.00           H  
-ATOM   1623  N   VAL B  75      21.280  -4.770  20.393  1.00 14.46           N  
-ATOM   1624  CA  VAL B  75      20.635  -4.294  19.154  1.00 10.05           C  
-ATOM   1625  C   VAL B  75      20.396  -5.411  18.134  1.00 11.79           C  
-ATOM   1626  O   VAL B  75      21.175  -6.357  18.057  1.00 16.56           O  
-ATOM   1627  CB  VAL B  75      21.386  -3.109  18.544  1.00  5.97           C  
-ATOM   1628  CG1 VAL B  75      21.650  -2.004  19.576  1.00  2.00           C  
-ATOM   1629  CG2 VAL B  75      22.664  -3.549  17.855  1.00  7.87           C  
-ATOM   1630  H   VAL B  75      22.195  -5.175  20.425  1.00 15.00           H  
-ATOM   1631  N   LEU B  76      19.274  -5.301  17.401  1.00  6.91           N  
-ATOM   1632  CA  LEU B  76      19.017  -6.238  16.306  1.00  3.96           C  
-ATOM   1633  C   LEU B  76      19.276  -5.547  14.995  1.00  5.63           C  
-ATOM   1634  O   LEU B  76      18.674  -4.505  14.789  1.00  6.81           O  
-ATOM   1635  CB  LEU B  76      17.553  -6.658  16.291  1.00  5.49           C  
-ATOM   1636  CG  LEU B  76      17.041  -7.743  17.238  1.00  6.70           C  
-ATOM   1637  CD1 LEU B  76      17.919  -8.081  18.439  1.00  9.14           C  
-ATOM   1638  CD2 LEU B  76      15.677  -7.341  17.731  1.00  3.57           C  
-ATOM   1639  H   LEU B  76      18.652  -4.536  17.575  1.00 15.00           H  
-ATOM   1640  N   VAL B  77      20.185  -6.095  14.140  1.00  9.13           N  
-ATOM   1641  CA  VAL B  77      20.380  -5.444  12.823  1.00  5.95           C  
-ATOM   1642  C   VAL B  77      19.859  -6.220  11.609  1.00  8.66           C  
-ATOM   1643  O   VAL B  77      19.810  -7.436  11.611  1.00 12.59           O  
-ATOM   1644  CB  VAL B  77      21.782  -4.796  12.651  1.00  7.05           C  
-ATOM   1645  CG1 VAL B  77      22.481  -4.562  14.004  1.00  6.71           C  
-ATOM   1646  CG2 VAL B  77      22.699  -5.406  11.601  1.00  4.38           C  
-ATOM   1647  H   VAL B  77      20.697  -6.896  14.446  1.00 15.00           H  
-ATOM   1648  N   GLY B  78      19.381  -5.499  10.595  1.00  8.15           N  
-ATOM   1649  CA  GLY B  78      18.603  -6.169   9.534  1.00  3.81           C  
-ATOM   1650  C   GLY B  78      17.921  -5.111   8.659  1.00  5.65           C  
-ATOM   1651  O   GLY B  78      18.077  -3.923   8.917  1.00  5.08           O  
-ATOM   1652  H   GLY B  78      19.401  -4.503  10.690  1.00 15.00           H  
-ATOM   1653  N   PRO B  79      17.158  -5.518   7.614  1.00  5.18           N  
-ATOM   1654  CA  PRO B  79      16.657  -4.546   6.644  1.00  2.92           C  
-ATOM   1655  C   PRO B  79      15.390  -3.757   7.007  1.00  9.24           C  
-ATOM   1656  O   PRO B  79      14.341  -3.835   6.391  1.00 14.52           O  
-ATOM   1657  CB  PRO B  79      16.548  -5.391   5.396  1.00  2.02           C  
-ATOM   1658  CG  PRO B  79      16.054  -6.736   5.949  1.00  2.52           C  
-ATOM   1659  CD  PRO B  79      16.794  -6.881   7.274  1.00  4.34           C  
-ATOM   1660  N   THR B  80      15.532  -2.889   8.004  1.00 10.43           N  
-ATOM   1661  CA  THR B  80      14.414  -1.968   8.250  1.00 10.86           C  
-ATOM   1662  C   THR B  80      14.497  -0.600   7.557  1.00 13.07           C  
-ATOM   1663  O   THR B  80      15.558   0.016   7.484  1.00 19.01           O  
-ATOM   1664  CB  THR B  80      14.277  -1.755   9.751  1.00  9.00           C  
-ATOM   1665  OG1 THR B  80      13.272  -0.766  10.037  1.00 10.99           O  
-ATOM   1666  CG2 THR B  80      15.638  -1.318  10.308  1.00 12.20           C  
-ATOM   1667  H   THR B  80      16.405  -2.887   8.491  1.00 15.00           H  
-ATOM   1668  HG1 THR B  80      13.456  -0.448  10.925  1.00 15.00           H  
-ATOM   1669  N   PRO B  81      13.357  -0.063   7.046  1.00 12.42           N  
-ATOM   1670  CA  PRO B  81      13.412   1.341   6.572  1.00 13.21           C  
-ATOM   1671  C   PRO B  81      13.581   2.406   7.662  1.00 12.96           C  
-ATOM   1672  O   PRO B  81      13.811   3.579   7.400  1.00 11.59           O  
-ATOM   1673  CB  PRO B  81      12.105   1.495   5.796  1.00 11.64           C  
-ATOM   1674  CG  PRO B  81      11.143   0.471   6.400  1.00  8.50           C  
-ATOM   1675  CD  PRO B  81      12.053  -0.684   6.808  1.00 11.98           C  
-ATOM   1676  N   VAL B  82      13.446   1.928   8.912  1.00 13.68           N  
-ATOM   1677  CA  VAL B  82      13.561   2.838  10.064  1.00 13.36           C  
-ATOM   1678  C   VAL B  82      14.236   2.271  11.334  1.00 13.68           C  
-ATOM   1679  O   VAL B  82      14.088   1.127  11.760  1.00 16.22           O  
-ATOM   1680  CB  VAL B  82      12.166   3.484  10.323  1.00 14.41           C  
-ATOM   1681  CG1 VAL B  82      11.063   2.448  10.552  1.00 15.43           C  
-ATOM   1682  CG2 VAL B  82      12.195   4.590  11.382  1.00 11.95           C  
-ATOM   1683  H   VAL B  82      13.191   0.971   9.049  1.00 15.00           H  
-ATOM   1684  N   ASN B  83      15.025   3.157  11.932  1.00 12.01           N  
-ATOM   1685  CA  ASN B  83      15.666   2.791  13.194  1.00 10.29           C  
-ATOM   1686  C   ASN B  83      14.749   2.975  14.382  1.00 10.32           C  
-ATOM   1687  O   ASN B  83      14.326   4.076  14.683  1.00 10.57           O  
-ATOM   1688  CB  ASN B  83      16.893   3.665  13.454  1.00 12.27           C  
-ATOM   1689  CG  ASN B  83      18.006   3.484  12.423  1.00 15.73           C  
-ATOM   1690  OD1 ASN B  83      18.331   2.413  11.945  1.00 15.61           O  
-ATOM   1691  ND2 ASN B  83      18.625   4.608  12.090  1.00 14.21           N  
-ATOM   1692  H   ASN B  83      15.112   4.055  11.508  1.00 15.00           H  
-ATOM   1693 HD21 ASN B  83      19.364   4.496  11.434  1.00 15.00           H  
-ATOM   1694 HD22 ASN B  83      18.324   5.482  12.478  1.00 15.00           H  
-ATOM   1695  N   ILE B  84      14.477   1.868  15.060  1.00  9.64           N  
-ATOM   1696  CA  ILE B  84      13.566   1.901  16.204  1.00  6.41           C  
-ATOM   1697  C   ILE B  84      14.247   1.541  17.523  1.00  4.30           C  
-ATOM   1698  O   ILE B  84      14.832   0.478  17.661  1.00  2.00           O  
-ATOM   1699  CB  ILE B  84      12.385   0.935  15.879  1.00 10.02           C  
-ATOM   1700  CG1 ILE B  84      11.366   1.514  14.928  1.00  8.83           C  
-ATOM   1701  CG2 ILE B  84      11.566   0.418  17.051  1.00 13.45           C  
-ATOM   1702  CD1 ILE B  84      10.834   0.320  14.179  1.00 13.89           C  
-ATOM   1703  H   ILE B  84      14.881   1.013  14.728  1.00 15.00           H  
-ATOM   1704  N   ILE B  85      14.100   2.481  18.481  1.00  2.41           N  
-ATOM   1705  CA  ILE B  85      14.438   2.258  19.883  1.00  2.00           C  
-ATOM   1706  C   ILE B  85      13.254   1.658  20.664  1.00  4.79           C  
-ATOM   1707  O   ILE B  85      12.239   2.291  20.911  1.00  7.52           O  
-ATOM   1708  CB  ILE B  85      14.902   3.586  20.555  1.00  2.00           C  
-ATOM   1709  CG1 ILE B  85      16.010   4.266  19.743  1.00  5.76           C  
-ATOM   1710  CG2 ILE B  85      15.426   3.416  22.009  1.00  2.00           C  
-ATOM   1711  CD1 ILE B  85      17.379   3.572  19.680  1.00  2.00           C  
-ATOM   1712  H   ILE B  85      13.583   3.301  18.224  1.00 15.00           H  
-ATOM   1713  N   GLY B  86      13.433   0.396  21.043  1.00  5.77           N  
-ATOM   1714  CA  GLY B  86      12.423  -0.340  21.815  1.00  2.16           C  
-ATOM   1715  C   GLY B  86      12.550  -0.181  23.328  1.00  4.53           C  
-ATOM   1716  O   GLY B  86      13.503   0.392  23.860  1.00  6.76           O  
-ATOM   1717  H   GLY B  86      14.339   0.022  20.849  1.00 15.00           H  
-ATOM   1718  N   ARG B  87      11.557  -0.749  24.017  1.00  3.38           N  
-ATOM   1719  CA  ARG B  87      11.510  -0.755  25.479  1.00  2.44           C  
-ATOM   1720  C   ARG B  87      12.725  -1.248  26.266  1.00  5.65           C  
-ATOM   1721  O   ARG B  87      12.956  -0.806  27.381  1.00 13.25           O  
-ATOM   1722  CB  ARG B  87      10.290  -1.528  25.906  1.00  7.47           C  
-ATOM   1723  CG  ARG B  87       8.917  -0.959  25.491  1.00  8.87           C  
-ATOM   1724  CD  ARG B  87       7.801  -2.039  25.487  1.00  7.94           C  
-ATOM   1725  NE  ARG B  87       7.774  -2.654  26.794  1.00  5.94           N  
-ATOM   1726  CZ  ARG B  87       8.189  -3.922  26.991  1.00  6.37           C  
-ATOM   1727  NH1 ARG B  87       8.179  -4.849  26.041  1.00  2.00           N  
-ATOM   1728  NH2 ARG B  87       8.637  -4.237  28.197  1.00 10.76           N  
-ATOM   1729  H   ARG B  87      10.767  -1.026  23.480  1.00 15.00           H  
-ATOM   1730  HE  ARG B  87       7.682  -2.071  27.601  1.00 15.00           H  
-ATOM   1731 HH11 ARG B  87       7.853  -4.627  25.123  1.00 15.00           H  
-ATOM   1732 HH12 ARG B  87       8.503  -5.772  26.246  1.00 15.00           H  
-ATOM   1733 HH21 ARG B  87       8.653  -3.541  28.915  1.00 15.00           H  
-ATOM   1734 HH22 ARG B  87       8.959  -5.165  28.391  1.00 15.00           H  
-ATOM   1735  N   ASN B  88      13.552  -2.137  25.667  1.00  4.58           N  
-ATOM   1736  CA  ASN B  88      14.830  -2.535  26.304  1.00  4.31           C  
-ATOM   1737  C   ASN B  88      15.915  -1.471  26.592  1.00  6.99           C  
-ATOM   1738  O   ASN B  88      16.718  -1.548  27.513  1.00 10.50           O  
-ATOM   1739  CB  ASN B  88      15.458  -3.730  25.561  1.00  2.00           C  
-ATOM   1740  CG  ASN B  88      16.103  -3.340  24.263  1.00  4.25           C  
-ATOM   1741  OD1 ASN B  88      15.559  -2.581  23.473  1.00  6.48           O  
-ATOM   1742  ND2 ASN B  88      17.308  -3.865  24.045  1.00  2.00           N  
-ATOM   1743  H   ASN B  88      13.264  -2.501  24.783  1.00 15.00           H  
-ATOM   1744 HD21 ASN B  88      17.747  -3.648  23.174  1.00 15.00           H  
-ATOM   1745 HD22 ASN B  88      17.759  -4.444  24.722  1.00 15.00           H  
-ATOM   1746  N   LEU B  89      15.903  -0.476  25.702  1.00  6.35           N  
-ATOM   1747  CA  LEU B  89      16.787   0.686  25.809  1.00  2.00           C  
-ATOM   1748  C   LEU B  89      16.077   1.846  26.476  1.00  2.18           C  
-ATOM   1749  O   LEU B  89      16.600   2.478  27.382  1.00  4.96           O  
-ATOM   1750  CB  LEU B  89      17.326   1.021  24.395  1.00  3.14           C  
-ATOM   1751  CG  LEU B  89      18.799   0.609  24.116  1.00  4.86           C  
-ATOM   1752  CD1 LEU B  89      19.161  -0.777  24.667  1.00  8.03           C  
-ATOM   1753  CD2 LEU B  89      19.205   0.739  22.651  1.00  2.06           C  
-ATOM   1754  H   LEU B  89      15.259  -0.599  24.942  1.00 15.00           H  
-ATOM   1755  N   LEU B  90      14.800   2.061  26.082  1.00  6.66           N  
-ATOM   1756  CA  LEU B  90      13.932   3.133  26.689  1.00  6.20           C  
-ATOM   1757  C   LEU B  90      13.854   3.200  28.214  1.00  4.35           C  
-ATOM   1758  O   LEU B  90      13.775   4.235  28.869  1.00  5.39           O  
-ATOM   1759  CB  LEU B  90      12.465   3.015  26.184  1.00  8.53           C  
-ATOM   1760  CG  LEU B  90      11.936   3.857  24.981  1.00  5.53           C  
-ATOM   1761  CD1 LEU B  90      13.007   4.601  24.193  1.00  2.00           C  
-ATOM   1762  CD2 LEU B  90      10.944   3.065  24.112  1.00  3.50           C  
-ATOM   1763  H   LEU B  90      14.483   1.528  25.293  1.00 15.00           H  
-ATOM   1764  N   THR B  91      13.883   2.005  28.787  1.00  5.72           N  
-ATOM   1765  CA  THR B  91      13.936   2.005  30.248  1.00  8.62           C  
-ATOM   1766  C   THR B  91      15.238   2.497  30.906  1.00 12.11           C  
-ATOM   1767  O   THR B  91      15.268   3.135  31.946  1.00 12.10           O  
-ATOM   1768  CB  THR B  91      13.563   0.625  30.757  1.00  8.36           C  
-ATOM   1769  OG1 THR B  91      14.488  -0.364  30.335  1.00  9.15           O  
-ATOM   1770  CG2 THR B  91      12.176   0.247  30.265  1.00  2.92           C  
-ATOM   1771  H   THR B  91      13.883   1.154  28.259  1.00 15.00           H  
-ATOM   1772  HG1 THR B  91      13.997  -1.180  30.314  1.00 15.00           H  
-ATOM   1773  N   GLN B  92      16.343   2.259  30.192  1.00 13.30           N  
-ATOM   1774  CA  GLN B  92      17.639   2.763  30.654  1.00 13.01           C  
-ATOM   1775  C   GLN B  92      17.807   4.289  30.707  1.00 16.58           C  
-ATOM   1776  O   GLN B  92      18.555   4.840  31.504  1.00 21.33           O  
-ATOM   1777  CB  GLN B  92      18.749   2.149  29.811  1.00 11.12           C  
-ATOM   1778  CG  GLN B  92      18.915   0.652  30.094  1.00  7.58           C  
-ATOM   1779  CD  GLN B  92      20.064   0.116  29.278  1.00  7.51           C  
-ATOM   1780  OE1 GLN B  92      21.087   0.737  29.085  1.00  9.84           O  
-ATOM   1781  NE2 GLN B  92      19.884  -1.074  28.761  1.00  6.92           N  
-ATOM   1782  H   GLN B  92      16.253   1.748  29.339  1.00 15.00           H  
-ATOM   1783 HE21 GLN B  92      20.713  -1.454  28.349  1.00 15.00           H  
-ATOM   1784 HE22 GLN B  92      18.987  -1.510  28.793  1.00 15.00           H  
-ATOM   1785  N   ILE B  93      17.045   4.968  29.837  1.00 12.87           N  
-ATOM   1786  CA  ILE B  93      17.188   6.422  29.880  1.00 11.98           C  
-ATOM   1787  C   ILE B  93      16.200   7.226  30.748  1.00 15.56           C  
-ATOM   1788  O   ILE B  93      16.194   8.452  30.763  1.00 18.42           O  
-ATOM   1789  CB  ILE B  93      17.265   6.997  28.459  1.00 13.13           C  
-ATOM   1790  CG1 ILE B  93      15.894   6.880  27.787  1.00  8.28           C  
-ATOM   1791  CG2 ILE B  93      18.397   6.268  27.707  1.00 11.44           C  
-ATOM   1792  CD1 ILE B  93      15.838   7.301  26.320  1.00  2.00           C  
-ATOM   1793  H   ILE B  93      16.524   4.453  29.159  1.00 15.00           H  
-ATOM   1794  N   GLY B  94      15.333   6.473  31.472  1.00 18.70           N  
-ATOM   1795  CA  GLY B  94      14.292   7.114  32.314  1.00 15.92           C  
-ATOM   1796  C   GLY B  94      12.929   7.432  31.657  1.00 20.12           C  
-ATOM   1797  O   GLY B  94      12.145   8.270  32.096  1.00 21.88           O  
-ATOM   1798  H   GLY B  94      15.472   5.483  31.470  1.00 15.00           H  
-ATOM   1799  N   CYS B  95      12.677   6.696  30.551  1.00 17.65           N  
-ATOM   1800  CA  CYS B  95      11.518   7.078  29.755  1.00 13.90           C  
-ATOM   1801  C   CYS B  95      10.172   6.552  30.232  1.00 15.16           C  
-ATOM   1802  O   CYS B  95       9.972   5.378  30.537  1.00 15.03           O  
-ATOM   1803  CB  CYS B  95      11.751   6.682  28.326  1.00 17.96           C  
-ATOM   1804  SG  CYS B  95      10.719   7.651  27.244  1.00 24.85           S  
-ATOM   1805  H   CYS B  95      13.302   5.956  30.306  1.00 15.00           H  
-ATOM   1806  N   THR B  96       9.255   7.512  30.304  1.00 14.17           N  
-ATOM   1807  CA  THR B  96       7.892   7.277  30.822  1.00 10.50           C  
-ATOM   1808  C   THR B  96       6.703   7.772  29.924  1.00 10.86           C  
-ATOM   1809  O   THR B  96       6.776   8.715  29.137  1.00 10.68           O  
-ATOM   1810  CB  THR B  96       7.876   7.836  32.244  1.00  7.42           C  
-ATOM   1811  OG1 THR B  96       7.122   7.049  33.131  1.00 18.33           O  
-ATOM   1812  CG2 THR B  96       7.423   9.268  32.346  1.00  7.05           C  
-ATOM   1813  H   THR B  96       9.595   8.433  30.102  1.00 15.00           H  
-ATOM   1814  HG1 THR B  96       7.076   7.573  33.926  1.00 15.00           H  
-ATOM   1815  N   LEU B  97       5.572   7.068  30.017  1.00 12.50           N  
-ATOM   1816  CA  LEU B  97       4.381   7.555  29.292  1.00  9.08           C  
-ATOM   1817  C   LEU B  97       3.341   8.244  30.248  1.00 10.28           C  
-ATOM   1818  O   LEU B  97       2.995   7.752  31.323  1.00  4.98           O  
-ATOM   1819  CB  LEU B  97       3.930   6.335  28.456  1.00  6.81           C  
-ATOM   1820  CG  LEU B  97       2.975   6.301  27.249  1.00  2.00           C  
-ATOM   1821  CD1 LEU B  97       3.278   7.121  25.993  1.00  2.00           C  
-ATOM   1822  CD2 LEU B  97       3.030   4.874  26.782  1.00  2.00           C  
-ATOM   1823  H   LEU B  97       5.557   6.271  30.624  1.00 15.00           H  
-ATOM   1824  N   ASN B  98       2.906   9.456  29.840  1.00 11.81           N  
-ATOM   1825  CA  ASN B  98       2.027  10.258  30.712  1.00 14.60           C  
-ATOM   1826  C   ASN B  98       0.815  10.898  30.041  1.00 17.08           C  
-ATOM   1827  O   ASN B  98       0.770  11.025  28.820  1.00 16.80           O  
-ATOM   1828  CB  ASN B  98       2.741  11.428  31.309  1.00 15.57           C  
-ATOM   1829  CG  ASN B  98       3.799  10.997  32.279  1.00 18.53           C  
-ATOM   1830  OD1 ASN B  98       4.988  11.013  32.015  1.00 14.88           O  
-ATOM   1831  ND2 ASN B  98       3.330  10.741  33.486  1.00 17.86           N  
-ATOM   1832  H   ASN B  98       3.227   9.802  28.954  1.00 15.00           H  
-ATOM   1833 HD21 ASN B  98       4.036  10.609  34.175  1.00 15.00           H  
-ATOM   1834 HD22 ASN B  98       2.344  10.686  33.628  1.00 15.00           H  
-ATOM   1835  N   PHE B  99      -0.104  11.294  30.941  1.00 20.23           N  
-ATOM   1836  CA  PHE B  99      -1.522  10.899  31.041  1.00 20.55           C  
-ATOM   1837  C   PHE B  99      -2.234  11.277  32.355  1.00 15.56           C  
-ATOM   1838  O   PHE B  99      -3.448  11.150  32.489  0.00 16.69           O  
-ATOM   1839  CB  PHE B  99      -2.373  11.019  29.759  1.00 22.25           C  
-ATOM   1840  CG  PHE B  99      -2.820   9.586  29.541  1.00 25.51           C  
-ATOM   1841  CD1 PHE B  99      -1.892   8.647  29.026  1.00 25.13           C  
-ATOM   1842  CD2 PHE B  99      -4.113   9.170  29.940  1.00 28.47           C  
-ATOM   1843  CE1 PHE B  99      -2.222   7.274  28.976  1.00 21.04           C  
-ATOM   1844  CE2 PHE B  99      -4.446   7.799  29.894  1.00 25.86           C  
-ATOM   1845  CZ  PHE B  99      -3.488   6.863  29.441  1.00 24.17           C  
-ATOM   1846  OXT PHE B  99      -1.554  11.525  33.354  0.00 16.69           O  
-ATOM   1847  H   PHE B  99       0.193  11.604  31.840  1.00 15.00           H  
-TER    1848      PHE B  99                                                      
-HETATM 1849  C1  ARQ A 401       1.474   1.321  11.354  1.00 10.36           C  
-HETATM 1850  C2  ARQ A 401       0.562   0.252  12.036  1.00 10.59           C  
-HETATM 1851  C3  ARQ A 401       0.675   2.633  11.410  1.00  7.58           C  
-HETATM 1852  C4  ARQ A 401       1.852   1.006   9.891  1.00  4.50           C  
-HETATM 1853  O4  ARQ A 401       2.664   1.554  12.108  1.00 13.55           O  
-HETATM 1854  C30 ARQ A 401       3.511   0.571  12.400  1.00 11.18           C  
-HETATM 1855  O3  ARQ A 401       3.399  -0.533  11.970  1.00  9.15           O  
-HETATM 1856  N1  ARQ A 401       4.497   0.994  13.193  1.00 11.89           N  
-HETATM 1857  C5  ARQ A 401       5.716   0.269  13.558  1.00 14.02           C  
-HETATM 1858  C6  ARQ A 401       6.953   1.163  13.346  1.00  9.73           C  
-HETATM 1859  C7  ARQ A 401       6.975   1.824  11.998  1.00  9.34           C  
-HETATM 1860  C8  ARQ A 401       6.815   1.051  10.826  1.00  8.95           C  
-HETATM 1861  C9  ARQ A 401       6.791   1.701   9.574  1.00  6.26           C  
-HETATM 1862  C10 ARQ A 401       6.927   3.110   9.519  1.00  5.40           C  
-HETATM 1863  C11 ARQ A 401       7.114   3.232  11.941  1.00  8.18           C  
-HETATM 1864  C12 ARQ A 401       7.085   3.888  10.692  1.00  5.52           C  
-HETATM 1865  C13 ARQ A 401       5.642  -0.319  14.998  1.00 12.77           C  
-HETATM 1866  O1  ARQ A 401       5.248   0.651  15.980  1.00  8.69           O  
-HETATM 1867  C14 ARQ A 401       4.669  -1.525  15.008  1.00 14.15           C  
-HETATM 1868  N2  ARQ A 401       4.998  -2.669  15.910  1.00 16.35           N  
-HETATM 1869  C22 ARQ A 401       5.441  -2.219  17.249  1.00 15.50           C  
-HETATM 1870  C15 ARQ A 401       3.718  -3.441  16.024  1.00 12.33           C  
-HETATM 1871  C16 ARQ A 401       3.724  -4.695  16.883  1.00  6.95           C  
-HETATM 1872  C17 ARQ A 401       4.055  -5.940  16.308  1.00  9.51           C  
-HETATM 1873  C18 ARQ A 401       4.162  -7.106  17.109  1.00  9.70           C  
-HETATM 1874  C19 ARQ A 401       3.957  -7.006  18.505  1.00  3.77           C  
-HETATM 1875  C20 ARQ A 401       3.386  -4.632  18.248  1.00  8.21           C  
-HETATM 1876  C21 ARQ A 401       3.502  -5.791  19.063  1.00  7.45           C  
-HETATM 1877  N3  ARQ A 401       6.121  -3.333  15.291  1.00 13.41           N  
-HETATM 1878  C23 ARQ A 401       6.067  -4.033  14.140  1.00 20.01           C  
-HETATM 1879  O2  ARQ A 401       5.015  -4.224  13.523  1.00 22.49           O  
-HETATM 1880  C27 ARQ A 401       7.360  -4.579  13.674  1.00 23.08           C  
-HETATM 1881  C26 ARQ A 401       7.343  -5.490  12.582  1.00 23.69           C  
-HETATM 1882  C25 ARQ A 401       8.521  -6.101  12.123  1.00 18.68           C  
-HETATM 1883  C24 ARQ A 401       9.714  -5.796  12.796  1.00 19.95           C  
-HETATM 1884  C28 ARQ A 401       8.593  -4.222  14.279  1.00 25.64           C  
-HETATM 1885  C29 ARQ A 401       9.781  -4.839  13.838  1.00 23.32           C  
-HETATM 1886  HN1 ARQ A 401       4.325   1.941  13.433  0.00  0.00           H  
-HETATM 1887  H5  ARQ A 401       5.812  -0.555  12.861  0.00  0.00           H  
-HETATM 1888  H13 ARQ A 401       6.691  -0.707  15.134  0.00  0.00           H  
-HETATM 1889  HO1 ARQ A 401       4.272   0.697  16.063  0.00  0.00           H  
-HETATM 1890  HN3 ARQ A 401       7.032  -3.144  15.636  0.00  0.00           H  
-HETATM 1891  O   HOH A 402       5.120  -2.430  11.475  1.00 17.90           O  
-HETATM 1892  H1  HOH A 402       4.703  -2.628  12.329  0.00 20.00           H  
-HETATM 1893  H2  HOH A 402       4.811  -1.521  11.387  0.00 20.00           H  
-HETATM 1894  O   HOH A 403       8.333  -4.450  17.823  1.00 17.83           O  
-HETATM 1895  H1  HOH A 403       8.259  -3.544  17.504  0.00 20.00           H  
-HETATM 1896  H2  HOH A 403       7.430  -4.770  17.707  0.00 20.00           H  
-HETATM 1897  O   HOH A 405      -1.392  10.401  12.400  1.00 25.70           O  
-HETATM 1898  H1  HOH A 405      -1.110   9.691  12.984  0.00 20.00           H  
-HETATM 1899  H2  HOH A 405      -1.196  11.201  12.890  0.00 20.00           H  
-HETATM 1900  O   HOH A 406      -8.545  10.688  13.725  1.00  4.29           O  
-HETATM 1901  H1  HOH A 406      -8.105  11.169  13.015  0.00 20.00           H  
-HETATM 1902  H2  HOH A 406      -8.992  11.385  14.219  0.00 20.00           H  
-HETATM 1903  O   HOH A 410       7.328   3.159  38.192  1.00 63.38           O  
-HETATM 1904  H1  HOH A 410       7.836   2.868  38.960  0.00 20.00           H  
-HETATM 1905  H2  HOH A 410       7.292   2.360  37.640  0.00 20.00           H  
-HETATM 1906  O   HOH B 407      18.496   0.062   6.092  1.00 58.99           O  
-HETATM 1907  H1  HOH B 407      18.810   0.911   5.772  0.00 20.00           H  
-HETATM 1908  H2  HOH B 407      17.595   0.283   6.369  0.00 20.00           H  
-HETATM 1909  O   HOH B 408      18.639  -4.883  26.553  1.00 13.69           O  
-HETATM 1910  H1  HOH B 408      19.047  -5.595  27.057  0.00 20.00           H  
-HETATM 1911  H2  HOH B 408      18.259  -4.326  27.243  0.00 20.00           H  
-HETATM 1912  O   HOH B 409      10.120   3.111  32.180  1.00 13.85           O  
-HETATM 1913  H1  HOH B 409      10.839   3.269  32.796  0.00 20.00           H  
-HETATM 1914  H2  HOH B 409      10.029   3.959  31.733  0.00 20.00           H  
-CONECT 1849 1850 1851 1852 1853                                                 
-CONECT 1850 1849                                                                
-CONECT 1851 1849                                                                
-CONECT 1852 1849                                                                
-CONECT 1853 1849 1854                                                           
-CONECT 1854 1853 1855 1856                                                      
-CONECT 1855 1854                                                                
-CONECT 1856 1854 1857 1886                                                      
-CONECT 1857 1856 1858 1865 1887                                                 
-CONECT 1858 1857 1859                                                           
-CONECT 1859 1858 1860 1863                                                      
-CONECT 1860 1859 1861                                                           
-CONECT 1861 1860 1862                                                           
-CONECT 1862 1861 1864                                                           
-CONECT 1863 1859 1864                                                           
-CONECT 1864 1862 1863                                                           
-CONECT 1865 1857 1866 1867 1888                                                 
-CONECT 1866 1865 1889                                                           
-CONECT 1867 1865 1868                                                           
-CONECT 1868 1867 1869 1870 1877                                                 
-CONECT 1869 1868                                                                
-CONECT 1870 1868 1871                                                           
-CONECT 1871 1870 1872 1875                                                      
-CONECT 1872 1871 1873                                                           
-CONECT 1873 1872 1874                                                           
-CONECT 1874 1873 1876                                                           
-CONECT 1875 1871 1876                                                           
-CONECT 1876 1874 1875                                                           
-CONECT 1877 1868 1878 1890                                                      
-CONECT 1878 1877 1879 1880                                                      
-CONECT 1879 1878                                                                
-CONECT 1880 1878 1881 1884                                                      
-CONECT 1881 1880 1882                                                           
-CONECT 1882 1881 1883                                                           
-CONECT 1883 1882 1885                                                           
-CONECT 1884 1880 1885                                                           
-CONECT 1885 1883 1884                                                           
-CONECT 1886 1856                                                                
-CONECT 1887 1857                                                                
-CONECT 1888 1865                                                                
-CONECT 1889 1866                                                                
-CONECT 1890 1877                                                                
-MASTER      309    0    1    2   16    0    3    6 1912    2   42   16          
-END                                                                             
diff --git a/moldesign-examples/data/bipyridine.sdf b/moldesign-examples/data/bipyridine.sdf
deleted file mode 100644
index fb1b482..0000000
--- a/moldesign-examples/data/bipyridine.sdf
+++ /dev/null
@@ -1,47 +0,0 @@
-
- OpenBabel06291618093D
-
- 20 21  0  0  0  0  0  0  0  0999 V2000
-   -0.7015   -1.2104    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.4095   -0.0497    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -0.7311    1.1783    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6605    1.2269   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
-    1.3724    0.0469   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
-    0.6575   -1.1366    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -2.9039   -0.1126   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.5029   -1.3283   -0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
-   -4.8314   -1.3682   -0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.6084   -0.2481   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.0146    0.9870   -0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.6706    1.0545   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
-   -1.2549    2.1214    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1641    2.1886   -0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
-    2.4567    0.0509   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
-    1.1771   -2.0879    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.2721   -2.3596   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -6.6538   -0.3342   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -5.5730    1.9036   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
-   -3.2478    2.0379   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
-  2  1  2  0  0  0  0
-  3  2  1  0  0  0  0
-  4  3  2  0  0  0  0
-  5  4  1  0  0  0  0
-  6  1  1  0  0  0  0
-  6  5  2  0  0  0  0
-  7  2  1  0  0  0  0
-  8  7  2  0  0  0  0
-  9  8  1  0  0  0  0
- 10  9  2  0  0  0  0
- 11 10  1  0  0  0  0
- 12 11  2  0  0  0  0
- 12  7  1  0  0  0  0
- 13  3  1  0  0  0  0
- 14  4  1  0  0  0  0
- 15  5  1  0  0  0  0
- 16  6  1  0  0  0  0
- 17  9  1  0  0  0  0
- 18 10  1  0  0  0  0
- 19 11  1  0  0  0  0
- 20 12  1  0  0  0  0
-M  END
-$$$$
diff --git a/moldesign-examples/data/buckyball.pdb b/moldesign-examples/data/buckyball.pdb
deleted file mode 100644
index 708f292..0000000
--- a/moldesign-examples/data/buckyball.pdb
+++ /dev/null
@@ -1,63 +0,0 @@
-REMARK   Accelrys ViewerPro PDB file
-REMARK   Created:  Wed Nov 16 21:19:06 Central Standard Time 2005
-ATOM      1  C1  MOL     1       1.035  -2.824  -1.602  1.00  0.00              
-ATOM      2  C2  MOL     1       2.235  -2.192  -1.346  1.00  0.00              
-ATOM      3  C3  MOL     1       2.554  -1.034  -2.004  1.00  0.00              
-ATOM      4  C4  MOL     1       1.676  -0.499  -2.925  1.00  0.00              
-ATOM      5  C5  MOL     1       0.484  -1.126  -3.180  1.00  0.00              
-ATOM      6  C6  MOL     1       0.163  -2.293  -2.516  1.00  0.00              
-ATOM      7  C7  MOL     1       1.458   0.854  -2.957  1.00  0.00              
-ATOM      8  C8  MOL     1       0.132   1.062  -3.231  1.00  0.00              
-ATOM      9  C9  MOL     1      -0.470  -0.161  -3.369  1.00  0.00              
-ATOM     10  C10 MOL     1       2.116   1.682  -2.069  1.00  0.00              
-ATOM     11  C11 MOL     1       1.445   2.714  -1.465  1.00  0.00              
-ATOM     12  C12 MOL     1       0.110   2.923  -1.743  1.00  0.00              
-ATOM     13  C13 MOL     1      -0.545   2.100  -2.621  1.00  0.00              
-ATOM     14  C14 MOL     1       2.988   1.151  -1.156  1.00  0.00              
-ATOM     15  C15 MOL     1       3.208  -0.212  -1.124  1.00  0.00              
-ATOM     16  C16 MOL     1      -1.818   1.908  -2.155  1.00  0.00              
-ATOM     17  C17 MOL     1      -2.426   0.677  -2.292  1.00  0.00              
-ATOM     18  C18 MOL     1      -1.752  -0.354  -2.896  1.00  0.00              
-ATOM     19  C19 MOL     1      -2.071  -1.513  -2.237  1.00  0.00              
-ATOM     20  C20 MOL     1      -1.110  -2.485  -2.047  1.00  0.00              
-ATOM     21  C21 MOL     1       0.301  -3.345  -0.568  1.00  0.00              
-ATOM     22  C22 MOL     1      -1.024  -3.135  -0.843  1.00  0.00              
-ATOM     23  C23 MOL     1      -2.942  -1.200  -1.225  1.00  0.00              
-ATOM     24  C24 MOL     1      -3.159   0.152  -1.262  1.00  0.00              
-ATOM     25  C25 MOL     1      -1.957   2.618  -0.987  1.00  0.00              
-ATOM     26  C26 MOL     1      -0.762   3.246  -0.732  1.00  0.00              
-ATOM     27  C27 MOL     1       1.905   2.818  -0.179  1.00  0.00              
-ATOM     28  C28 MOL     1       2.858   1.854   0.015  1.00  0.00              
-ATOM     29  C29 MOL     1       3.292  -0.863   0.079  1.00  0.00              
-ATOM     30  C30 MOL     1       2.691  -2.086  -0.058  1.00  0.00              
-ATOM     31  C31 MOL     1       1.952  -2.611   0.983  1.00  0.00              
-ATOM     32  C32 MOL     1       0.761  -3.238   0.729  1.00  0.00              
-ATOM     33  C33 MOL     1      -1.899  -2.819   0.177  1.00  0.00              
-ATOM     34  C34 MOL     1      -2.854  -1.856  -0.014  1.00  0.00              
-ATOM     35  C35 MOL     1      -3.304   0.863  -0.082  1.00  0.00              
-ATOM     36  C36 MOL     1      -2.717   2.098   0.048  1.00  0.00              
-ATOM     37  C37 MOL     1      -0.294   3.372   0.565  1.00  0.00              
-ATOM     38  C38 MOL     1       1.033   3.145   0.845  1.00  0.00              
-ATOM     39  C39 MOL     1       2.944   1.197   1.225  1.00  0.00              
-ATOM     40  C40 MOL     1       3.158  -0.156   1.257  1.00  0.00              
-ATOM     41  C41 MOL     1       2.427  -0.678   2.291  1.00  0.00              
-ATOM     42  C42 MOL     1       1.821  -1.910   2.155  1.00  0.00              
-ATOM     43  C43 MOL     1      -0.108  -2.927   1.743  1.00  0.00              
-ATOM     44  C44 MOL     1      -1.444  -2.716   1.464  1.00  0.00              
-ATOM     45  C45 MOL     1      -2.995  -1.158   1.159  1.00  0.00              
-ATOM     46  C46 MOL     1      -3.236   0.206   1.124  1.00  0.00              
-ATOM     47  C47 MOL     1      -2.270   2.215   1.309  1.00  0.00              
-ATOM     48  C48 MOL     1      -1.025   2.877   1.577  1.00  0.00              
-ATOM     49  C49 MOL     1       1.131   2.506   2.057  1.00  0.00              
-ATOM     50  C50 MOL     1       2.081   1.515   2.244  1.00  0.00              
-ATOM     51  C51 MOL     1       1.761   0.353   2.905  1.00  0.00              
-ATOM     52  C52 MOL     1       0.549  -2.107   2.622  1.00  0.00              
-ATOM     53  C53 MOL     1      -2.121  -1.690   2.076  1.00  0.00              
-ATOM     54  C54 MOL     1      -2.608   1.006   2.000  1.00  0.00              
-ATOM     55  C55 MOL     1      -0.111   2.317   2.530  1.00  0.00              
-ATOM     56  C56 MOL     1      -0.445   1.106   3.224  1.00  0.00              
-ATOM     57  C57 MOL     1       0.482   0.150   3.396  1.00  0.00              
-ATOM     58  C58 MOL     1      -0.129  -1.072   3.243  1.00  0.00              
-ATOM     59  C59 MOL     1      -1.464  -0.874   2.982  1.00  0.00              
-ATOM     60  C60 MOL     1      -1.690   0.449   2.954  1.00  0.00              
-TER
diff --git a/moldesign-examples/data/butane.xyz b/moldesign-examples/data/butane.xyz
deleted file mode 100644
index 8cdabf3..0000000
--- a/moldesign-examples/data/butane.xyz
+++ /dev/null
@@ -1,16 +0,0 @@
-14
-
-C          1.07084       -0.13841       -0.05668
-C          0.57475        0.27291        1.32171
-C          1.06176        1.66053        1.74189
-C          0.56567        2.76742        0.82323
-H          0.68453        0.52482       -0.83667
-H          0.73394       -1.15211       -0.29441
-H          2.16362       -0.12102       -0.09931
-H         -0.51968        0.24172        1.34052
-H          0.92655       -0.46188        2.05688
-H          0.70996        1.86405        2.76119
-H          2.15619        1.67604        1.77485
-H         -0.52710        2.77659        0.77811
-H          0.90257        3.74271        1.18778
-H          0.95198        2.64830       -0.19366
diff --git a/moldesign-examples/data/nuc.inpcrd b/moldesign-examples/data/nuc.inpcrd
deleted file mode 100644
index eb93b55..0000000
--- a/moldesign-examples/data/nuc.inpcrd
+++ /dev/null
@@ -1,769 +0,0 @@
-default_name
-  1534
-  -0.4230000  -8.1500000  -2.0940000   0.4270000  -7.8260000  -1.7880000
-   1.4430000  -7.5100000  -2.7560000   1.1000000  -6.7450000  -3.4530000
-   1.6740000  -8.4230000  -3.3050000   2.6950000  -7.0200000  -2.0530000
-   3.5740000  -7.0560000  -2.6960000   2.4770000  -5.6300000  -1.8230000
-   2.3080000  -5.3330000  -0.4520000   3.0910000  -4.7000000  -0.0350000
-   1.0980000  -4.4680000  -0.3700000  -0.2290000  -4.8310000  -0.3850000
-  -0.5030000  -5.8750000  -0.4170000  -1.0500000  -3.8300000  -0.2960000
-  -0.2190000  -2.7210000  -0.2170000  -0.4820000  -1.3460000  -0.1050000
-  -1.7190000  -0.8320000  -0.0510000  -1.8480000   0.1660000   0.0300000
-  -2.5220000  -1.4430000  -0.0910000   0.5750000  -0.5160000  -0.0510000
-   1.8020000  -1.0330000  -0.1050000   2.6650000  -0.3850000  -0.0620000
-   2.1680000  -2.2920000  -0.2090000   1.0910000  -3.1020000  -0.2620000
-   2.9500000  -7.6070000  -0.6650000   2.5860000  -8.6290000  -0.5540000
-   2.1480000  -6.6790000   0.2470000   1.3440000  -7.2410000   0.7220000
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-   3.5920000  -8.1640000   2.0210000   4.9450000  -6.0810000   1.5920000
-   5.5820000  -5.2270000   0.6240000   4.8550000  -4.8090000  -0.0720000
-   6.3060000  -5.8290000   0.0750000   6.3060000  -4.0950000   1.3270000
-   7.0380000  -3.6070000   0.6840000   5.3130000  -3.0990000   1.5570000
-   5.0020000  -2.9580000   2.9280000   5.2640000  -1.9860000   3.3460000
-   3.5150000  -2.9690000   3.0100000   2.6540000  -4.0430000   2.9950000
-   3.0460000  -5.0490000   2.9630000   1.4020000  -3.7150000   3.0840000
-   1.4220000  -2.3300000   3.1630000   0.4010000  -1.3730000   3.2750000
-  -0.9020000  -1.6840000   3.3290000  -1.5930000  -0.9520000   3.4100000
-  -1.1930000  -2.6500000   3.2890000   0.7690000  -0.0790000   3.3290000
-   2.0650000   0.2230000   3.2750000   2.3820000   1.2550000   3.3180000
-   3.1010000  -0.5800000   3.1710000   2.7050000  -1.8680000   3.1180000
-   6.8580000  -4.4200000   2.7150000   7.1640000  -5.4600000   2.8260000
-   5.6640000  -4.1410000   3.6270000   5.3440000  -5.0690000   4.1020000
-   5.9520000  -3.4220000   4.3940000   7.9330000  -3.5620000   3.0730000
-   8.3080000  -3.3900000   4.6190000   9.7730000  -3.2280000   4.7600000
-   7.7050000  -4.4930000   5.4010000   7.5750000  -2.0130000   4.9720000
-   7.5880000  -0.9480000   4.0040000   6.7540000  -1.0370000   3.3080000
-   8.5280000  -1.0100000   3.4550000   7.5090000   0.3940000   4.7070000
-   7.8150000   1.2190000   4.0640000   6.1200000   0.6160000   4.9370000
-   5.7850000   0.5470000   6.3080000   5.4250000   1.4870000   6.7250000
-   4.5890000  -0.3360000   6.3900000   4.5230000  -1.7110000   6.3750000
-   5.4320000  -2.2940000   6.3430000   3.3180000  -2.1820000   6.4640000
-   2.5200000  -1.0500000   6.5430000   1.1310000  -0.8750000   6.6550000
-   0.2600000  -1.8920000   6.7090000  -0.7290000  -1.7060000   6.7900000
-   0.5930000  -2.8450000   6.6690000   0.6690000   0.3880000   6.7090000
-   1.5400000   1.3940000   6.6550000   1.1890000   2.4150000   6.6980000
-   2.8500000   1.3540000   6.5510000   3.2870000   0.0790000   6.4980000
-   8.1460000   0.4550000   6.0950000   9.0050000  -0.2070000   6.2050000
-   7.0160000  -0.0210000   7.0070000   7.3020000  -0.9590000   7.4820000
-   6.8260000   0.7300000   7.7740000   8.5120000   1.7810000   6.4530000
-   8.7140000   2.1400000   7.9990000   9.8040000   3.1330000   8.1400000
-   8.8740000   0.8940000   8.7810000   7.3120000   2.8240000   8.3520000
-   6.6960000   3.6930000   7.3840000   6.0740000   3.1300000   6.6890000
-   7.4920000   4.1950000   6.8340000   5.8430000   4.7320000   8.0870000
-   5.6060000   5.5790000   7.4430000   4.5890000   4.0960000   8.3170000
-   4.3590000   3.8430000   9.6880000   3.5150000   4.3920000  10.1060000
-   3.9100000   2.4250000   9.7700000   4.6650000   1.2740000   9.7550000
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-   0.4260000   2.0330000  10.0350000  -0.4570000   2.6530000  10.0780000
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-  -7.7050000   4.4930000  22.3010000  -7.5750000   2.0130000  21.8720000
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-  -8.5280000   1.0100000  20.3550000  -7.5090000  -0.3940000  21.6070000
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-  -2.5200000   1.0500000  23.4430000  -1.1310000   0.8750000  23.5550000
-  -0.2600000   1.8920000  23.6090000   0.7290000   1.7060000  23.6900000
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diff --git a/moldesign-examples/data/nuc.pdb b/moldesign-examples/data/nuc.pdb
deleted file mode 100644
index ff7ab48..0000000
--- a/moldesign-examples/data/nuc.pdb
+++ /dev/null
@@ -1,3073 +0,0 @@
-COMPND    UNNAMED
-AUTHOR    GENERATED BY OPEN BABEL 2.3.90
-ATOM      1 HO5' DA5 1   0      -0.423  -8.150  -2.094  1.00  0.00           H  
-ATOM      2  O5' DA5 1   0       0.427  -7.826  -1.788  1.00  0.00           O  
-ATOM      3  C5' DA5 1   0       1.443  -7.510  -2.756  1.00  0.00           C  
-ATOM      4  H5' DA5 1   0       1.100  -6.745  -3.453  1.00  0.00           H  
-ATOM      5 H5'' DA5 1   0       1.674  -8.423  -3.305  1.00  0.00           H  
-ATOM      6  C4' DA5 1   0       2.695  -7.020  -2.053  1.00  0.00           C  
-ATOM      7  H4' DA5 1   0       3.574  -7.056  -2.696  1.00  0.00           H  
-ATOM      8  O4' DA5 1   0       2.477  -5.630  -1.823  1.00  0.00           O  
-ATOM      9  C1' DA5 1   0       2.308  -5.333  -0.452  1.00  0.00           C  
-ATOM     10  H1' DA5 1   0       3.091  -4.700  -0.035  1.00  0.00           H  
-ATOM     11  N9  DA5 1   0       1.098  -4.468  -0.370  1.00  0.00           N  
-ATOM     12  C8  DA5 1   0      -0.229  -4.831  -0.385  1.00  0.00           C  
-ATOM     13  H8  DA5 1   0      -0.503  -5.875  -0.417  1.00  0.00           H  
-ATOM     14  N7  DA5 1   0      -1.050  -3.830  -0.296  1.00  0.00           N  
-ATOM     15  C5  DA5 1   0      -0.219  -2.721  -0.217  1.00  0.00           C  
-ATOM     16  C6  DA5 1   0      -0.482  -1.346  -0.105  1.00  0.00           C  
-ATOM     17  N6  DA5 1   0      -1.719  -0.832  -0.051  1.00  0.00           N  
-ATOM     18  H61 DA5 1   0      -1.848   0.166   0.030  1.00  0.00           H  
-ATOM     19  H62 DA5 1   0      -2.522  -1.443  -0.091  1.00  0.00           H  
-ATOM     20  N1  DA5 1   0       0.575  -0.516  -0.051  1.00  0.00           N  
-ATOM     21  C2  DA5 1   0       1.802  -1.033  -0.105  1.00  0.00           C  
-ATOM     22  H2  DA5 1   0       2.665  -0.385  -0.062  1.00  0.00           H  
-ATOM     23  N3  DA5 1   0       2.168  -2.292  -0.209  1.00  0.00           N  
-ATOM     24  C4  DA5 1   0       1.091  -3.102  -0.262  1.00  0.00           C  
-ATOM     25  C3' DA5 1   0       2.950  -7.607  -0.665  1.00  0.00           C  
-ATOM     26  H3' DA5 1   0       2.586  -8.629  -0.554  1.00  0.00           H  
-ATOM     27  C2' DA5 1   0       2.148  -6.679   0.247  1.00  0.00           C  
-ATOM     28  H2' DA5 1   0       1.344  -7.241   0.722  1.00  0.00           H  
-ATOM     29 H2'' DA5 1   0       2.804  -6.267   1.014  1.00  0.00           H  
-ATOM     30  O3' DA5 1   0       4.324  -7.545  -0.307  1.00  0.00           O  
-ATOM     31  P   DA  1   1       4.728  -7.626   1.239  1.00  0.00           P  
-ATOM     32  OP1 DA  1   1       6.009  -8.356   1.380  1.00  0.00           O  
-ATOM     33  OP2 DA  1   1       3.592  -8.164   2.021  1.00  0.00           O  
-ATOM     34  O5' DA  1   1       4.945  -6.081   1.592  1.00  0.00           O  
-ATOM     35  C5' DA  1   1       5.582  -5.227   0.624  1.00  0.00           C  
-ATOM     36  H5' DA  1   1       4.855  -4.809  -0.072  1.00  0.00           H  
-ATOM     37 H5'' DA  1   1       6.306  -5.829   0.075  1.00  0.00           H  
-ATOM     38  C4' DA  1   1       6.306  -4.095   1.327  1.00  0.00           C  
-ATOM     39  H4' DA  1   1       7.038  -3.607   0.684  1.00  0.00           H  
-ATOM     40  O4' DA  1   1       5.313  -3.099   1.557  1.00  0.00           O  
-ATOM     41  C1' DA  1   1       5.002  -2.958   2.928  1.00  0.00           C  
-ATOM     42  H1' DA  1   1       5.264  -1.986   3.346  1.00  0.00           H  
-ATOM     43  N9  DA  1   1       3.515  -2.969   3.010  1.00  0.00           N  
-ATOM     44  C8  DA  1   1       2.654  -4.043   2.995  1.00  0.00           C  
-ATOM     45  H8  DA  1   1       3.046  -5.049   2.963  1.00  0.00           H  
-ATOM     46  N7  DA  1   1       1.402  -3.715   3.084  1.00  0.00           N  
-ATOM     47  C5  DA  1   1       1.422  -2.330   3.163  1.00  0.00           C  
-ATOM     48  C6  DA  1   1       0.401  -1.373   3.275  1.00  0.00           C  
-ATOM     49  N6  DA  1   1      -0.902  -1.684   3.329  1.00  0.00           N  
-ATOM     50  H61 DA  1   1      -1.593  -0.952   3.410  1.00  0.00           H  
-ATOM     51  H62 DA  1   1      -1.193  -2.650   3.289  1.00  0.00           H  
-ATOM     52  N1  DA  1   1       0.769  -0.079   3.329  1.00  0.00           N  
-ATOM     53  C2  DA  1   1       2.065   0.223   3.275  1.00  0.00           C  
-ATOM     54  H2  DA  1   1       2.382   1.255   3.318  1.00  0.00           H  
-ATOM     55  N3  DA  1   1       3.101  -0.580   3.171  1.00  0.00           N  
-ATOM     56  C4  DA  1   1       2.705  -1.868   3.118  1.00  0.00           C  
-ATOM     57  C3' DA  1   1       6.858  -4.420   2.715  1.00  0.00           C  
-ATOM     58  H3' DA  1   1       7.164  -5.460   2.826  1.00  0.00           H  
-ATOM     59  C2' DA  1   1       5.664  -4.141   3.627  1.00  0.00           C  
-ATOM     60  H2' DA  1   1       5.344  -5.069   4.102  1.00  0.00           H  
-ATOM     61 H2'' DA  1   1       5.952  -3.422   4.394  1.00  0.00           H  
-ATOM     62  O3' DA  1   1       7.933  -3.562   3.073  1.00  0.00           O  
-ATOM     63  P   DA  1   2       8.308  -3.390   4.619  1.00  0.00           P  
-ATOM     64  OP1 DA  1   2       9.773  -3.228   4.760  1.00  0.00           O  
-ATOM     65  OP2 DA  1   2       7.705  -4.493   5.401  1.00  0.00           O  
-ATOM     66  O5' DA  1   2       7.575  -2.013   4.972  1.00  0.00           O  
-ATOM     67  C5' DA  1   2       7.588  -0.948   4.004  1.00  0.00           C  
-ATOM     68  H5' DA  1   2       6.754  -1.037   3.308  1.00  0.00           H  
-ATOM     69 H5'' DA  1   2       8.528  -1.010   3.455  1.00  0.00           H  
-ATOM     70  C4' DA  1   2       7.509   0.394   4.707  1.00  0.00           C  
-ATOM     71  H4' DA  1   2       7.815   1.219   4.064  1.00  0.00           H  
-ATOM     72  O4' DA  1   2       6.120   0.616   4.937  1.00  0.00           O  
-ATOM     73  C1' DA  1   2       5.785   0.547   6.308  1.00  0.00           C  
-ATOM     74  H1' DA  1   2       5.425   1.487   6.725  1.00  0.00           H  
-ATOM     75  N9  DA  1   2       4.589  -0.336   6.390  1.00  0.00           N  
-ATOM     76  C8  DA  1   2       4.523  -1.711   6.375  1.00  0.00           C  
-ATOM     77  H8  DA  1   2       5.432  -2.294   6.343  1.00  0.00           H  
-ATOM     78  N7  DA  1   2       3.318  -2.182   6.464  1.00  0.00           N  
-ATOM     79  C5  DA  1   2       2.520  -1.050   6.543  1.00  0.00           C  
-ATOM     80  C6  DA  1   2       1.131  -0.875   6.655  1.00  0.00           C  
-ATOM     81  N6  DA  1   2       0.260  -1.892   6.709  1.00  0.00           N  
-ATOM     82  H61 DA  1   2      -0.729  -1.706   6.790  1.00  0.00           H  
-ATOM     83  H62 DA  1   2       0.593  -2.845   6.669  1.00  0.00           H  
-ATOM     84  N1  DA  1   2       0.669   0.388   6.709  1.00  0.00           N  
-ATOM     85  C2  DA  1   2       1.540   1.394   6.655  1.00  0.00           C  
-ATOM     86  H2  DA  1   2       1.189   2.415   6.698  1.00  0.00           H  
-ATOM     87  N3  DA  1   2       2.850   1.354   6.551  1.00  0.00           N  
-ATOM     88  C4  DA  1   2       3.287   0.079   6.498  1.00  0.00           C  
-ATOM     89  C3' DA  1   2       8.146   0.455   6.095  1.00  0.00           C  
-ATOM     90  H3' DA  1   2       9.005  -0.207   6.205  1.00  0.00           H  
-ATOM     91  C2' DA  1   2       7.016  -0.021   7.007  1.00  0.00           C  
-ATOM     92  H2' DA  1   2       7.302  -0.959   7.482  1.00  0.00           H  
-ATOM     93 H2'' DA  1   2       6.826   0.730   7.774  1.00  0.00           H  
-ATOM     94  O3' DA  1   2       8.512   1.781   6.453  1.00  0.00           O  
-ATOM     95  P   DA  1   3       8.714   2.140   7.999  1.00  0.00           P  
-ATOM     96  OP1 DA  1   3       9.804   3.133   8.140  1.00  0.00           O  
-ATOM     97  OP2 DA  1   3       8.874   0.894   8.781  1.00  0.00           O  
-ATOM     98  O5' DA  1   3       7.312   2.824   8.352  1.00  0.00           O  
-ATOM     99  C5' DA  1   3       6.696   3.693   7.384  1.00  0.00           C  
-ATOM    100  H5' DA  1   3       6.074   3.130   6.689  1.00  0.00           H  
-ATOM    101 H5'' DA  1   3       7.492   4.195   6.834  1.00  0.00           H  
-ATOM    102  C4' DA  1   3       5.843   4.732   8.087  1.00  0.00           C  
-ATOM    103  H4' DA  1   3       5.606   5.579   7.443  1.00  0.00           H  
-ATOM    104  O4' DA  1   3       4.589   4.096   8.317  1.00  0.00           O  
-ATOM    105  C1' DA  1   3       4.359   3.843   9.688  1.00  0.00           C  
-ATOM    106  H1' DA  1   3       3.515   4.392  10.106  1.00  0.00           H  
-ATOM    107  N9  DA  1   3       3.910   2.425   9.770  1.00  0.00           N  
-ATOM    108  C8  DA  1   3       4.665   1.274   9.755  1.00  0.00           C  
-ATOM    109  H8  DA  1   3       5.743   1.336   9.723  1.00  0.00           H  
-ATOM    110  N7  DA  1   3       3.967   0.185   9.844  1.00  0.00           N  
-ATOM    111  C5  DA  1   3       2.656   0.632   9.923  1.00  0.00           C  
-ATOM    112  C6  DA  1   3       1.429  -0.043  10.035  1.00  0.00           C  
-ATOM    113  N6  DA  1   3       1.322  -1.378  10.089  1.00  0.00           N  
-ATOM    114  H61 DA  1   3       0.412  -1.809  10.170  1.00  0.00           H  
-ATOM    115  H62 DA  1   3       2.151  -1.953  10.049  1.00  0.00           H  
-ATOM    116  N1  DA  1   3       0.313   0.707  10.089  1.00  0.00           N  
-ATOM    117  C2  DA  1   3       0.426   2.033  10.035  1.00  0.00           C  
-ATOM    118  H2  DA  1   3      -0.457   2.653  10.078  1.00  0.00           H  
-ATOM    119  N3  DA  1   3       1.510   2.770   9.931  1.00  0.00           N  
-ATOM    120  C4  DA  1   3       2.613   1.996   9.878  1.00  0.00           C  
-ATOM    121  C3' DA  1   3       6.323   5.157   9.475  1.00  0.00           C  
-ATOM    122  H3' DA  1   3       7.407   5.127   9.586  1.00  0.00           H  
-ATOM    123  C2' DA  1   3       5.688   4.107  10.387  1.00  0.00           C  
-ATOM    124  H2' DA  1   3       6.471   3.516  10.862  1.00  0.00           H  
-ATOM    125 H2'' DA  1   3       5.093   4.603  11.154  1.00  0.00           H  
-ATOM    126  O3' DA  1   3       5.839   6.444   9.833  1.00  0.00           O  
-ATOM    127  P   DA  1   4       5.792   6.854  11.379  1.00  0.00           P  
-ATOM    128  OP1 DA  1   4       6.090   8.297  11.520  1.00  0.00           O  
-ATOM    129  OP2 DA  1   4       6.654   5.939  12.161  1.00  0.00           O  
-ATOM    130  O5' DA  1   4       4.255   6.582  11.732  1.00  0.00           O  
-ATOM    131  C5' DA  1   4       3.246   6.924  10.764  1.00  0.00           C  
-ATOM    132  H5' DA  1   4       3.073   6.103  10.068  1.00  0.00           H  
-ATOM    133 H5'' DA  1   4       3.595   7.798  10.215  1.00  0.00           H  
-ATOM    134  C4' DA  1   4       1.946   7.263  11.467  1.00  0.00           C  
-ATOM    135  H4' DA  1   4       1.256   7.809  10.823  1.00  0.00           H  
-ATOM    136  O4' DA  1   4       1.305   6.011  11.697  1.00  0.00           O  
-ATOM    137  C1' DA  1   4       1.268   5.671  13.068  1.00  0.00           C  
-ATOM    138  H1' DA  1   4       0.263   5.619  13.486  1.00  0.00           H  
-ATOM    139  N9  DA  1   4       1.738   4.260  13.150  1.00  0.00           N  
-ATOM    140  C8  DA  1   4       3.025   3.773  13.135  1.00  0.00           C  
-ATOM    141  H8  DA  1   4       3.861   4.457  13.103  1.00  0.00           H  
-ATOM    142  N7  DA  1   4       3.100   2.481  13.224  1.00  0.00           N  
-ATOM    143  C5  DA  1   4       1.777   2.073  13.303  1.00  0.00           C  
-ATOM    144  C6  DA  1   4       1.181   0.806  13.415  1.00  0.00           C  
-ATOM    145  N6  DA  1   4       1.880  -0.338  13.469  1.00  0.00           N  
-ATOM    146  H61 DA  1   4       1.397  -1.221  13.550  1.00  0.00           H  
-ATOM    147  H62 DA  1   4       2.889  -0.316  13.429  1.00  0.00           H  
-ATOM    148  N1  DA  1   4      -0.162   0.756  13.469  1.00  0.00           N  
-ATOM    149  C2  DA  1   4      -0.850   1.895  13.415  1.00  0.00           C  
-ATOM    150  H2  DA  1   4      -1.929   1.877  13.458  1.00  0.00           H  
-ATOM    151  N3  DA  1   4      -0.407   3.129  13.311  1.00  0.00           N  
-ATOM    152  C4  DA  1   4       0.941   3.150  13.258  1.00  0.00           C  
-ATOM    153  C3' DA  1   4       2.084   7.888  12.855  1.00  0.00           C  
-ATOM    154  H3' DA  1   4       2.978   8.501  12.966  1.00  0.00           H  
-ATOM    155  C2' DA  1   4       2.188   6.666  13.767  1.00  0.00           C  
-ATOM    156  H2' DA  1   4       3.169   6.649  14.242  1.00  0.00           H  
-ATOM    157 H2'' DA  1   4       1.415   6.717  14.533  1.00  0.00           H  
-ATOM    158  O3' DA  1   4       0.936   8.645  13.213  1.00  0.00           O  
-ATOM    159  P   DA  1   5       0.657   8.949  14.759  1.00  0.00           P  
-ATOM    160  OP1 DA  1   5       0.050  10.292  14.900  1.00  0.00           O  
-ATOM    161  OP2 DA  1   5       1.892   8.716  15.541  1.00  0.00           O  
-ATOM    162  O5' DA  1   5      -0.427   7.826  15.112  1.00  0.00           O  
-ATOM    163  C5' DA  1   5      -1.443   7.510  14.144  1.00  0.00           C  
-ATOM    164  H5' DA  1   5      -1.100   6.745  13.447  1.00  0.00           H  
-ATOM    165 H5'' DA  1   5      -1.674   8.423  13.595  1.00  0.00           H  
-ATOM    166  C4' DA  1   5      -2.695   7.020  14.847  1.00  0.00           C  
-ATOM    167  H4' DA  1   5      -3.574   7.056  14.204  1.00  0.00           H  
-ATOM    168  O4' DA  1   5      -2.477   5.630  15.077  1.00  0.00           O  
-ATOM    169  C1' DA  1   5      -2.308   5.333  16.448  1.00  0.00           C  
-ATOM    170  H1' DA  1   5      -3.091   4.700  16.865  1.00  0.00           H  
-ATOM    171  N9  DA  1   5      -1.098   4.468  16.530  1.00  0.00           N  
-ATOM    172  C8  DA  1   5       0.229   4.831  16.515  1.00  0.00           C  
-ATOM    173  H8  DA  1   5       0.503   5.875  16.483  1.00  0.00           H  
-ATOM    174  N7  DA  1   5       1.050   3.830  16.604  1.00  0.00           N  
-ATOM    175  C5  DA  1   5       0.219   2.721  16.683  1.00  0.00           C  
-ATOM    176  C6  DA  1   5       0.482   1.346  16.795  1.00  0.00           C  
-ATOM    177  N6  DA  1   5       1.719   0.832  16.849  1.00  0.00           N  
-ATOM    178  H61 DA  1   5       1.848  -0.166  16.930  1.00  0.00           H  
-ATOM    179  H62 DA  1   5       2.522   1.443  16.809  1.00  0.00           H  
-ATOM    180  N1  DA  1   5      -0.575   0.516  16.849  1.00  0.00           N  
-ATOM    181  C2  DA  1   5      -1.802   1.033  16.795  1.00  0.00           C  
-ATOM    182  H2  DA  1   5      -2.665   0.385  16.838  1.00  0.00           H  
-ATOM    183  N3  DA  1   5      -2.168   2.292  16.691  1.00  0.00           N  
-ATOM    184  C4  DA  1   5      -1.091   3.102  16.638  1.00  0.00           C  
-ATOM    185  C3' DA  1   5      -2.950   7.607  16.235  1.00  0.00           C  
-ATOM    186  H3' DA  1   5      -2.586   8.629  16.346  1.00  0.00           H  
-ATOM    187  C2' DA  1   5      -2.148   6.679  17.147  1.00  0.00           C  
-ATOM    188  H2' DA  1   5      -1.344   7.241  17.622  1.00  0.00           H  
-ATOM    189 H2'' DA  1   5      -2.804   6.267  17.914  1.00  0.00           H  
-ATOM    190  O3' DA  1   5      -4.324   7.545  16.593  1.00  0.00           O  
-ATOM    191  P   DA  1   6      -4.728   7.626  18.139  1.00  0.00           P  
-ATOM    192  OP1 DA  1   6      -6.009   8.356  18.280  1.00  0.00           O  
-ATOM    193  OP2 DA  1   6      -3.592   8.164  18.921  1.00  0.00           O  
-ATOM    194  O5' DA  1   6      -4.945   6.081  18.492  1.00  0.00           O  
-ATOM    195  C5' DA  1   6      -5.582   5.227  17.524  1.00  0.00           C  
-ATOM    196  H5' DA  1   6      -4.855   4.809  16.828  1.00  0.00           H  
-ATOM    197 H5'' DA  1   6      -6.306   5.829  16.975  1.00  0.00           H  
-ATOM    198  C4' DA  1   6      -6.306   4.095  18.227  1.00  0.00           C  
-ATOM    199  H4' DA  1   6      -7.038   3.607  17.584  1.00  0.00           H  
-ATOM    200  O4' DA  1   6      -5.313   3.099  18.457  1.00  0.00           O  
-ATOM    201  C1' DA  1   6      -5.002   2.958  19.828  1.00  0.00           C  
-ATOM    202  H1' DA  1   6      -5.264   1.986  20.246  1.00  0.00           H  
-ATOM    203  N9  DA  1   6      -3.515   2.969  19.910  1.00  0.00           N  
-ATOM    204  C8  DA  1   6      -2.654   4.043  19.895  1.00  0.00           C  
-ATOM    205  H8  DA  1   6      -3.046   5.049  19.863  1.00  0.00           H  
-ATOM    206  N7  DA  1   6      -1.402   3.715  19.984  1.00  0.00           N  
-ATOM    207  C5  DA  1   6      -1.422   2.330  20.063  1.00  0.00           C  
-ATOM    208  C6  DA  1   6      -0.401   1.373  20.175  1.00  0.00           C  
-ATOM    209  N6  DA  1   6       0.902   1.684  20.229  1.00  0.00           N  
-ATOM    210  H61 DA  1   6       1.593   0.952  20.310  1.00  0.00           H  
-ATOM    211  H62 DA  1   6       1.193   2.650  20.189  1.00  0.00           H  
-ATOM    212  N1  DA  1   6      -0.769   0.079  20.229  1.00  0.00           N  
-ATOM    213  C2  DA  1   6      -2.065  -0.223  20.175  1.00  0.00           C  
-ATOM    214  H2  DA  1   6      -2.382  -1.255  20.218  1.00  0.00           H  
-ATOM    215  N3  DA  1   6      -3.101   0.580  20.071  1.00  0.00           N  
-ATOM    216  C4  DA  1   6      -2.705   1.868  20.018  1.00  0.00           C  
-ATOM    217  C3' DA  1   6      -6.858   4.420  19.615  1.00  0.00           C  
-ATOM    218  H3' DA  1   6      -7.164   5.460  19.726  1.00  0.00           H  
-ATOM    219  C2' DA  1   6      -5.664   4.141  20.527  1.00  0.00           C  
-ATOM    220  H2' DA  1   6      -5.344   5.069  21.002  1.00  0.00           H  
-ATOM    221 H2'' DA  1   6      -5.952   3.422  21.294  1.00  0.00           H  
-ATOM    222  O3' DA  1   6      -7.933   3.562  19.973  1.00  0.00           O  
-ATOM    223  P   DA  1   7      -8.308   3.390  21.519  1.00  0.00           P  
-ATOM    224  OP1 DA  1   7      -9.773   3.228  21.660  1.00  0.00           O  
-ATOM    225  OP2 DA  1   7      -7.705   4.493  22.301  1.00  0.00           O  
-ATOM    226  O5' DA  1   7      -7.575   2.013  21.872  1.00  0.00           O  
-ATOM    227  C5' DA  1   7      -7.588   0.948  20.904  1.00  0.00           C  
-ATOM    228  H5' DA  1   7      -6.754   1.037  20.208  1.00  0.00           H  
-ATOM    229 H5'' DA  1   7      -8.528   1.010  20.355  1.00  0.00           H  
-ATOM    230  C4' DA  1   7      -7.509  -0.394  21.607  1.00  0.00           C  
-ATOM    231  H4' DA  1   7      -7.815  -1.219  20.964  1.00  0.00           H  
-ATOM    232  O4' DA  1   7      -6.120  -0.616  21.837  1.00  0.00           O  
-ATOM    233  C1' DA  1   7      -5.785  -0.547  23.208  1.00  0.00           C  
-ATOM    234  H1' DA  1   7      -5.425  -1.487  23.625  1.00  0.00           H  
-ATOM    235  N9  DA  1   7      -4.589   0.336  23.290  1.00  0.00           N  
-ATOM    236  C8  DA  1   7      -4.523   1.711  23.275  1.00  0.00           C  
-ATOM    237  H8  DA  1   7      -5.432   2.294  23.243  1.00  0.00           H  
-ATOM    238  N7  DA  1   7      -3.318   2.182  23.364  1.00  0.00           N  
-ATOM    239  C5  DA  1   7      -2.520   1.050  23.443  1.00  0.00           C  
-ATOM    240  C6  DA  1   7      -1.131   0.875  23.555  1.00  0.00           C  
-ATOM    241  N6  DA  1   7      -0.260   1.892  23.609  1.00  0.00           N  
-ATOM    242  H61 DA  1   7       0.729   1.706  23.690  1.00  0.00           H  
-ATOM    243  H62 DA  1   7      -0.593   2.845  23.569  1.00  0.00           H  
-ATOM    244  N1  DA  1   7      -0.669  -0.388  23.609  1.00  0.00           N  
-ATOM    245  C2  DA  1   7      -1.540  -1.394  23.555  1.00  0.00           C  
-ATOM    246  H2  DA  1   7      -1.189  -2.415  23.598  1.00  0.00           H  
-ATOM    247  N3  DA  1   7      -2.850  -1.354  23.451  1.00  0.00           N  
-ATOM    248  C4  DA  1   7      -3.287  -0.079  23.398  1.00  0.00           C  
-ATOM    249  C3' DA  1   7      -8.146  -0.455  22.995  1.00  0.00           C  
-ATOM    250  H3' DA  1   7      -9.005   0.207  23.105  1.00  0.00           H  
-ATOM    251  C2' DA  1   7      -7.016   0.021  23.907  1.00  0.00           C  
-ATOM    252  H2' DA  1   7      -7.302   0.959  24.382  1.00  0.00           H  
-ATOM    253 H2'' DA  1   7      -6.826  -0.730  24.674  1.00  0.00           H  
-ATOM    254  O3' DA  1   7      -8.512  -1.781  23.353  1.00  0.00           O  
-ATOM    255  P   DA  1   8      -8.714  -2.140  24.899  1.00  0.00           P  
-ATOM    256  OP1 DA  1   8      -9.804  -3.133  25.040  1.00  0.00           O  
-ATOM    257  OP2 DA  1   8      -8.874  -0.894  25.681  1.00  0.00           O  
-ATOM    258  O5' DA  1   8      -7.312  -2.824  25.252  1.00  0.00           O  
-ATOM    259  C5' DA  1   8      -6.696  -3.693  24.284  1.00  0.00           C  
-ATOM    260  H5' DA  1   8      -6.074  -3.130  23.589  1.00  0.00           H  
-ATOM    261 H5'' DA  1   8      -7.492  -4.195  23.734  1.00  0.00           H  
-ATOM    262  C4' DA  1   8      -5.843  -4.732  24.987  1.00  0.00           C  
-ATOM    263  H4' DA  1   8      -5.606  -5.579  24.343  1.00  0.00           H  
-ATOM    264  O4' DA  1   8      -4.589  -4.096  25.217  1.00  0.00           O  
-ATOM    265  C1' DA  1   8      -4.359  -3.843  26.588  1.00  0.00           C  
-ATOM    266  H1' DA  1   8      -3.515  -4.392  27.006  1.00  0.00           H  
-ATOM    267  N9  DA  1   8      -3.910  -2.425  26.670  1.00  0.00           N  
-ATOM    268  C8  DA  1   8      -4.665  -1.274  26.655  1.00  0.00           C  
-ATOM    269  H8  DA  1   8      -5.743  -1.336  26.623  1.00  0.00           H  
-ATOM    270  N7  DA  1   8      -3.967  -0.185  26.744  1.00  0.00           N  
-ATOM    271  C5  DA  1   8      -2.656  -0.632  26.823  1.00  0.00           C  
-ATOM    272  C6  DA  1   8      -1.429   0.043  26.935  1.00  0.00           C  
-ATOM    273  N6  DA  1   8      -1.322   1.378  26.989  1.00  0.00           N  
-ATOM    274  H61 DA  1   8      -0.412   1.809  27.070  1.00  0.00           H  
-ATOM    275  H62 DA  1   8      -2.151   1.953  26.949  1.00  0.00           H  
-ATOM    276  N1  DA  1   8      -0.313  -0.707  26.989  1.00  0.00           N  
-ATOM    277  C2  DA  1   8      -0.426  -2.033  26.935  1.00  0.00           C  
-ATOM    278  H2  DA  1   8       0.457  -2.653  26.978  1.00  0.00           H  
-ATOM    279  N3  DA  1   8      -1.510  -2.770  26.831  1.00  0.00           N  
-ATOM    280  C4  DA  1   8      -2.613  -1.996  26.778  1.00  0.00           C  
-ATOM    281  C3' DA  1   8      -6.323  -5.157  26.375  1.00  0.00           C  
-ATOM    282  H3' DA  1   8      -7.407  -5.127  26.486  1.00  0.00           H  
-ATOM    283  C2' DA  1   8      -5.688  -4.107  27.287  1.00  0.00           C  
-ATOM    284  H2' DA  1   8      -6.471  -3.516  27.762  1.00  0.00           H  
-ATOM    285 H2'' DA  1   8      -5.093  -4.603  28.054  1.00  0.00           H  
-ATOM    286  O3' DA  1   8      -5.839  -6.444  26.733  1.00  0.00           O  
-ATOM    287  P   DA  1   9      -5.792  -6.854  28.279  1.00  0.00           P  
-ATOM    288  OP1 DA  1   9      -6.090  -8.297  28.420  1.00  0.00           O  
-ATOM    289  OP2 DA  1   9      -6.654  -5.939  29.061  1.00  0.00           O  
-ATOM    290  O5' DA  1   9      -4.255  -6.582  28.632  1.00  0.00           O  
-ATOM    291  C5' DA  1   9      -3.246  -6.924  27.664  1.00  0.00           C  
-ATOM    292  H5' DA  1   9      -3.073  -6.103  26.968  1.00  0.00           H  
-ATOM    293 H5'' DA  1   9      -3.595  -7.798  27.115  1.00  0.00           H  
-ATOM    294  C4' DA  1   9      -1.946  -7.263  28.367  1.00  0.00           C  
-ATOM    295  H4' DA  1   9      -1.256  -7.809  27.723  1.00  0.00           H  
-ATOM    296  O4' DA  1   9      -1.305  -6.011  28.597  1.00  0.00           O  
-ATOM    297  C1' DA  1   9      -1.268  -5.671  29.968  1.00  0.00           C  
-ATOM    298  H1' DA  1   9      -0.263  -5.619  30.386  1.00  0.00           H  
-ATOM    299  N9  DA  1   9      -1.738  -4.260  30.050  1.00  0.00           N  
-ATOM    300  C8  DA  1   9      -3.025  -3.773  30.035  1.00  0.00           C  
-ATOM    301  H8  DA  1   9      -3.861  -4.457  30.003  1.00  0.00           H  
-ATOM    302  N7  DA  1   9      -3.100  -2.481  30.124  1.00  0.00           N  
-ATOM    303  C5  DA  1   9      -1.777  -2.073  30.203  1.00  0.00           C  
-ATOM    304  C6  DA  1   9      -1.181  -0.806  30.315  1.00  0.00           C  
-ATOM    305  N6  DA  1   9      -1.880   0.338  30.369  1.00  0.00           N  
-ATOM    306  H61 DA  1   9      -1.397   1.221  30.450  1.00  0.00           H  
-ATOM    307  H62 DA  1   9      -2.889   0.316  30.329  1.00  0.00           H  
-ATOM    308  N1  DA  1   9       0.162  -0.756  30.369  1.00  0.00           N  
-ATOM    309  C2  DA  1   9       0.850  -1.895  30.315  1.00  0.00           C  
-ATOM    310  H2  DA  1   9       1.929  -1.877  30.358  1.00  0.00           H  
-ATOM    311  N3  DA  1   9       0.407  -3.129  30.211  1.00  0.00           N  
-ATOM    312  C4  DA  1   9      -0.941  -3.150  30.158  1.00  0.00           C  
-ATOM    313  C3' DA  1   9      -2.084  -7.888  29.755  1.00  0.00           C  
-ATOM    314  H3' DA  1   9      -2.978  -8.501  29.866  1.00  0.00           H  
-ATOM    315  C2' DA  1   9      -2.188  -6.666  30.667  1.00  0.00           C  
-ATOM    316  H2' DA  1   9      -3.169  -6.649  31.142  1.00  0.00           H  
-ATOM    317 H2'' DA  1   9      -1.415  -6.717  31.433  1.00  0.00           H  
-ATOM    318  O3' DA  1   9      -0.936  -8.645  30.113  1.00  0.00           O  
-ATOM    319  P   DT  1  10      -0.657  -8.949  31.659  1.00  0.00           P  
-ATOM    320  OP1 DT  1  10      -0.050 -10.292  31.800  1.00  0.00           O  
-ATOM    321  OP2 DT  1  10      -1.892  -8.716  32.441  1.00  0.00           O  
-ATOM    322  O5' DT  1  10       0.427  -7.826  32.012  1.00  0.00           O  
-ATOM    323  C5' DT  1  10       1.443  -7.510  31.044  1.00  0.00           C  
-ATOM    324  H5' DT  1  10       1.100  -6.745  30.347  1.00  0.00           H  
-ATOM    325 H5'' DT  1  10       1.674  -8.423  30.495  1.00  0.00           H  
-ATOM    326  C4' DT  1  10       2.695  -7.020  31.747  1.00  0.00           C  
-ATOM    327  H4' DT  1  10       3.574  -7.056  31.104  1.00  0.00           H  
-ATOM    328  O4' DT  1  10       2.477  -5.630  31.977  1.00  0.00           O  
-ATOM    329  C1' DT  1  10       2.308  -5.333  33.348  1.00  0.00           C  
-ATOM    330  H1' DT  1  10       3.094  -4.693  33.749  1.00  0.00           H  
-ATOM    331  N1  DT  1  10       1.098  -4.468  33.430  1.00  0.00           N  
-ATOM    332  C6  DT  1  10      -0.158  -5.012  33.400  1.00  0.00           C  
-ATOM    333  H6  DT  1  10      -0.280  -6.084  33.361  1.00  0.00           H  
-ATOM    334  C5  DT  1  10      -1.255  -4.240  33.473  1.00  0.00           C  
-ATOM    335  C7  DT  1  10      -2.636  -4.826  33.442  1.00  0.00           C  
-ATOM    336  H71 DT  1  10      -2.760  -5.509  34.282  1.00  0.00           H  
-ATOM    337  H72 DT  1  10      -3.373  -4.026  33.513  1.00  0.00           H  
-ATOM    338  H73 DT  1  10      -2.780  -5.369  32.508  1.00  0.00           H  
-ATOM    339  C4  DT  1  10      -1.141  -2.806  33.586  1.00  0.00           C  
-ATOM    340  O4  DT  1  10      -2.087  -2.018  33.659  1.00  0.00           O  
-ATOM    341  N3  DT  1  10       0.159  -2.344  33.609  1.00  0.00           N  
-ATOM    342  H3  DT  1  10       0.296  -1.266  33.695  1.00  0.00           H  
-ATOM    343  C2  DT  1  10       1.304  -3.113  33.535  1.00  0.00           C  
-ATOM    344  O2  DT  1  10       2.414  -2.612  33.563  1.00  0.00           O  
-ATOM    345  C3' DT  1  10       2.950  -7.607  33.135  1.00  0.00           C  
-ATOM    346  H3' DT  1  10       2.586  -8.629  33.246  1.00  0.00           H  
-ATOM    347  C2' DT  1  10       2.148  -6.679  34.047  1.00  0.00           C  
-ATOM    348  H2' DT  1  10       1.344  -7.241  34.522  1.00  0.00           H  
-ATOM    349 H2'' DT  1  10       2.804  -6.267  34.814  1.00  0.00           H  
-ATOM    350  O3' DT  1  10       4.324  -7.545  33.493  1.00  0.00           O  
-ATOM    351  P   DT  1  11       4.728  -7.626  35.039  1.00  0.00           P  
-ATOM    352  OP1 DT  1  11       6.009  -8.356  35.180  1.00  0.00           O  
-ATOM    353  OP2 DT  1  11       3.592  -8.164  35.821  1.00  0.00           O  
-ATOM    354  O5' DT  1  11       4.945  -6.081  35.392  1.00  0.00           O  
-ATOM    355  C5' DT  1  11       5.582  -5.227  34.424  1.00  0.00           C  
-ATOM    356  H5' DT  1  11       4.855  -4.809  33.728  1.00  0.00           H  
-ATOM    357 H5'' DT  1  11       6.306  -5.829  33.875  1.00  0.00           H  
-ATOM    358  C4' DT  1  11       6.306  -4.095  35.127  1.00  0.00           C  
-ATOM    359  H4' DT  1  11       7.038  -3.607  34.484  1.00  0.00           H  
-ATOM    360  O4' DT  1  11       5.313  -3.099  35.357  1.00  0.00           O  
-ATOM    361  C1' DT  1  11       5.002  -2.958  36.728  1.00  0.00           C  
-ATOM    362  H1' DT  1  11       5.263  -1.978  37.129  1.00  0.00           H  
-ATOM    363  N1  DT  1  11       3.515  -2.969  36.810  1.00  0.00           N  
-ATOM    364  C6  DT  1  11       2.818  -4.148  36.780  1.00  0.00           C  
-ATOM    365  H6  DT  1  11       3.350  -5.087  36.741  1.00  0.00           H  
-ATOM    366  C5  DT  1  11       1.477  -4.168  36.853  1.00  0.00           C  
-ATOM    367  C7  DT  1  11       0.704  -5.454  36.822  1.00  0.00           C  
-ATOM    368  H71 DT  1  11       1.005  -6.080  37.662  1.00  0.00           H  
-ATOM    369  H72 DT  1  11      -0.362  -5.239  36.893  1.00  0.00           H  
-ATOM    370  H73 DT  1  11       0.907  -5.978  35.888  1.00  0.00           H  
-ATOM    371  C4  DT  1  11       0.726  -2.941  36.966  1.00  0.00           C  
-ATOM    372  O4  DT  1  11      -0.502  -2.859  37.039  1.00  0.00           O  
-ATOM    373  N3  DT  1  11       1.506  -1.802  36.989  1.00  0.00           N  
-ATOM    374  H3  DT  1  11       0.984  -0.849  37.075  1.00  0.00           H  
-ATOM    375  C2  DT  1  11       2.884  -1.752  36.915  1.00  0.00           C  
-ATOM    376  O2  DT  1  11       3.489  -0.694  36.943  1.00  0.00           O  
-ATOM    377  C3' DT  1  11       6.858  -4.420  36.515  1.00  0.00           C  
-ATOM    378  H3' DT  1  11       7.164  -5.460  36.626  1.00  0.00           H  
-ATOM    379  C2' DT  1  11       5.664  -4.141  37.427  1.00  0.00           C  
-ATOM    380  H2' DT  1  11       5.344  -5.069  37.902  1.00  0.00           H  
-ATOM    381 H2'' DT  1  11       5.952  -3.422  38.194  1.00  0.00           H  
-ATOM    382  O3' DT  1  11       7.933  -3.562  36.873  1.00  0.00           O  
-ATOM    383  P   DT  1  12       8.308  -3.390  38.419  1.00  0.00           P  
-ATOM    384  OP1 DT  1  12       9.773  -3.228  38.560  1.00  0.00           O  
-ATOM    385  OP2 DT  1  12       7.705  -4.493  39.201  1.00  0.00           O  
-ATOM    386  O5' DT  1  12       7.575  -2.013  38.772  1.00  0.00           O  
-ATOM    387  C5' DT  1  12       7.588  -0.948  37.804  1.00  0.00           C  
-ATOM    388  H5' DT  1  12       6.754  -1.037  37.108  1.00  0.00           H  
-ATOM    389 H5'' DT  1  12       8.528  -1.010  37.255  1.00  0.00           H  
-ATOM    390  C4' DT  1  12       7.509   0.394  38.507  1.00  0.00           C  
-ATOM    391  H4' DT  1  12       7.815   1.219  37.864  1.00  0.00           H  
-ATOM    392  O4' DT  1  12       6.120   0.616  38.737  1.00  0.00           O  
-ATOM    393  C1' DT  1  12       5.785   0.547  40.108  1.00  0.00           C  
-ATOM    394  H1' DT  1  12       5.420   1.493  40.509  1.00  0.00           H  
-ATOM    395  N1  DT  1  12       4.589  -0.336  40.190  1.00  0.00           N  
-ATOM    396  C6  DT  1  12       4.718  -1.700  40.160  1.00  0.00           C  
-ATOM    397  H6  DT  1  12       5.700  -2.147  40.121  1.00  0.00           H  
-ATOM    398  C5  DT  1  12       3.645  -2.504  40.233  1.00  0.00           C  
-ATOM    399  C7  DT  1  12       3.776  -3.998  40.202  1.00  0.00           C  
-ATOM    400  H71 DT  1  12       4.388  -4.327  41.042  1.00  0.00           H  
-ATOM    401  H72 DT  1  12       2.787  -4.451  40.273  1.00  0.00           H  
-ATOM    402  H73 DT  1  12       4.248  -4.303  39.268  1.00  0.00           H  
-ATOM    403  C4  DT  1  12       2.316  -1.952  40.346  1.00  0.00           C  
-ATOM    404  O4  DT  1  12       1.274  -2.608  40.419  1.00  0.00           O  
-ATOM    405  N3  DT  1  12       2.278  -0.573  40.369  1.00  0.00           N  
-ATOM    406  H3  DT  1  12       1.295  -0.109  40.455  1.00  0.00           H  
-ATOM    407  C2  DT  1  12       3.364   0.278  40.295  1.00  0.00           C  
-ATOM    408  O2  DT  1  12       3.230   1.489  40.323  1.00  0.00           O  
-ATOM    409  C3' DT  1  12       8.146   0.455  39.895  1.00  0.00           C  
-ATOM    410  H3' DT  1  12       9.005  -0.207  40.005  1.00  0.00           H  
-ATOM    411  C2' DT  1  12       7.016  -0.021  40.807  1.00  0.00           C  
-ATOM    412  H2' DT  1  12       7.302  -0.959  41.282  1.00  0.00           H  
-ATOM    413 H2'' DT  1  12       6.826   0.730  41.574  1.00  0.00           H  
-ATOM    414  O3' DT  1  12       8.512   1.781  40.253  1.00  0.00           O  
-ATOM    415  P   DT  1  13       8.714   2.140  41.799  1.00  0.00           P  
-ATOM    416  OP1 DT  1  13       9.804   3.133  41.940  1.00  0.00           O  
-ATOM    417  OP2 DT  1  13       8.874   0.894  42.581  1.00  0.00           O  
-ATOM    418  O5' DT  1  13       7.312   2.824  42.152  1.00  0.00           O  
-ATOM    419  C5' DT  1  13       6.696   3.693  41.184  1.00  0.00           C  
-ATOM    420  H5' DT  1  13       6.074   3.130  40.489  1.00  0.00           H  
-ATOM    421 H5'' DT  1  13       7.492   4.195  40.634  1.00  0.00           H  
-ATOM    422  C4' DT  1  13       5.843   4.732  41.887  1.00  0.00           C  
-ATOM    423  H4' DT  1  13       5.606   5.579  41.243  1.00  0.00           H  
-ATOM    424  O4' DT  1  13       4.589   4.096  42.117  1.00  0.00           O  
-ATOM    425  C1' DT  1  13       4.359   3.843  43.488  1.00  0.00           C  
-ATOM    426  H1' DT  1  13       3.508   4.393  43.889  1.00  0.00           H  
-ATOM    427  N1  DT  1  13       3.910   2.425  43.570  1.00  0.00           N  
-ATOM    428  C6  DT  1  13       4.816   1.398  43.540  1.00  0.00           C  
-ATOM    429  H6  DT  1  13       5.874   1.613  43.501  1.00  0.00           H  
-ATOM    430  C5  DT  1  13       4.420   0.117  43.613  1.00  0.00           C  
-ATOM    431  C7  DT  1  13       5.404  -1.015  43.582  1.00  0.00           C  
-ATOM    432  H71 DT  1  13       6.092  -0.922  44.422  1.00  0.00           H  
-ATOM    433  H72 DT  1  13       4.871  -1.963  43.653  1.00  0.00           H  
-ATOM    434  H73 DT  1  13       5.965  -0.984  42.648  1.00  0.00           H  
-ATOM    435  C4  DT  1  13       3.021  -0.218  43.726  1.00  0.00           C  
-ATOM    436  O4  DT  1  13       2.564  -1.361  43.799  1.00  0.00           O  
-ATOM    437  N3  DT  1  13       2.180   0.876  43.749  1.00  0.00           N  
-ATOM    438  H3  DT  1  13       1.112   0.674  43.835  1.00  0.00           H  
-ATOM    439  C2  DT  1  13       2.558   2.202  43.675  1.00  0.00           C  
-ATOM    440  O2  DT  1  13       1.738   3.103  43.703  1.00  0.00           O  
-ATOM    441  C3' DT  1  13       6.323   5.157  43.275  1.00  0.00           C  
-ATOM    442  H3' DT  1  13       7.407   5.127  43.386  1.00  0.00           H  
-ATOM    443  C2' DT  1  13       5.688   4.107  44.187  1.00  0.00           C  
-ATOM    444  H2' DT  1  13       6.471   3.516  44.662  1.00  0.00           H  
-ATOM    445 H2'' DT  1  13       5.093   4.603  44.954  1.00  0.00           H  
-ATOM    446  O3' DT  1  13       5.839   6.444  43.633  1.00  0.00           O  
-ATOM    447  P   DT  1  14       5.792   6.854  45.179  1.00  0.00           P  
-ATOM    448  OP1 DT  1  14       6.090   8.297  45.320  1.00  0.00           O  
-ATOM    449  OP2 DT  1  14       6.654   5.939  45.961  1.00  0.00           O  
-ATOM    450  O5' DT  1  14       4.255   6.582  45.532  1.00  0.00           O  
-ATOM    451  C5' DT  1  14       3.246   6.924  44.564  1.00  0.00           C  
-ATOM    452  H5' DT  1  14       3.073   6.103  43.868  1.00  0.00           H  
-ATOM    453 H5'' DT  1  14       3.595   7.798  44.015  1.00  0.00           H  
-ATOM    454  C4' DT  1  14       1.946   7.263  45.267  1.00  0.00           C  
-ATOM    455  H4' DT  1  14       1.256   7.809  44.623  1.00  0.00           H  
-ATOM    456  O4' DT  1  14       1.305   6.011  45.497  1.00  0.00           O  
-ATOM    457  C1' DT  1  14       1.268   5.671  46.868  1.00  0.00           C  
-ATOM    458  H1' DT  1  14       0.256   5.616  47.269  1.00  0.00           H  
-ATOM    459  N1  DT  1  14       1.738   4.260  46.950  1.00  0.00           N  
-ATOM    460  C6  DT  1  14       3.074   3.962  46.920  1.00  0.00           C  
-ATOM    461  H6  DT  1  14       3.803   4.758  46.881  1.00  0.00           H  
-ATOM    462  C5  DT  1  14       3.508   2.693  46.993  1.00  0.00           C  
-ATOM    463  C7  DT  1  14       4.969   2.355  46.962  1.00  0.00           C  
-ATOM    464  H71 DT  1  14       5.471   2.835  47.802  1.00  0.00           H  
-ATOM    465  H72 DT  1  14       5.094   1.275  47.033  1.00  0.00           H  
-ATOM    466  H73 DT  1  14       5.405   2.710  46.028  1.00  0.00           H  
-ATOM    467  C4  DT  1  14       2.572   1.599  47.106  1.00  0.00           C  
-ATOM    468  O4  DT  1  14       2.874   0.406  47.179  1.00  0.00           O  
-ATOM    469  N3  DT  1  14       1.249   1.990  47.129  1.00  0.00           N  
-ATOM    470  H3  DT  1  14       0.504   1.199  47.215  1.00  0.00           H  
-ATOM    471  C2  DT  1  14       0.775   3.285  47.055  1.00  0.00           C  
-ATOM    472  O2  DT  1  14      -0.418   3.532  47.083  1.00  0.00           O  
-ATOM    473  C3' DT  1  14       2.084   7.888  46.655  1.00  0.00           C  
-ATOM    474  H3' DT  1  14       2.978   8.501  46.766  1.00  0.00           H  
-ATOM    475  C2' DT  1  14       2.188   6.666  47.567  1.00  0.00           C  
-ATOM    476  H2' DT  1  14       3.169   6.649  48.042  1.00  0.00           H  
-ATOM    477 H2'' DT  1  14       1.415   6.717  48.333  1.00  0.00           H  
-ATOM    478  O3' DT  1  14       0.936   8.645  47.013  1.00  0.00           O  
-ATOM    479  P   DT  1  15       0.657   8.949  48.559  1.00  0.00           P  
-ATOM    480  OP1 DT  1  15       0.050  10.292  48.700  1.00  0.00           O  
-ATOM    481  OP2 DT  1  15       1.892   8.716  49.341  1.00  0.00           O  
-ATOM    482  O5' DT  1  15      -0.427   7.826  48.912  1.00  0.00           O  
-ATOM    483  C5' DT  1  15      -1.443   7.510  47.944  1.00  0.00           C  
-ATOM    484  H5' DT  1  15      -1.100   6.745  47.247  1.00  0.00           H  
-ATOM    485 H5'' DT  1  15      -1.674   8.423  47.395  1.00  0.00           H  
-ATOM    486  C4' DT  1  15      -2.695   7.020  48.647  1.00  0.00           C  
-ATOM    487  H4' DT  1  15      -3.574   7.056  48.004  1.00  0.00           H  
-ATOM    488  O4' DT  1  15      -2.477   5.630  48.877  1.00  0.00           O  
-ATOM    489  C1' DT  1  15      -2.308   5.333  50.248  1.00  0.00           C  
-ATOM    490  H1' DT  1  15      -3.094   4.693  50.649  1.00  0.00           H  
-ATOM    491  N1  DT  1  15      -1.098   4.468  50.330  1.00  0.00           N  
-ATOM    492  C6  DT  1  15       0.158   5.012  50.300  1.00  0.00           C  
-ATOM    493  H6  DT  1  15       0.280   6.084  50.261  1.00  0.00           H  
-ATOM    494  C5  DT  1  15       1.255   4.240  50.373  1.00  0.00           C  
-ATOM    495  C7  DT  1  15       2.636   4.826  50.342  1.00  0.00           C  
-ATOM    496  H71 DT  1  15       2.760   5.509  51.182  1.00  0.00           H  
-ATOM    497  H72 DT  1  15       3.373   4.026  50.413  1.00  0.00           H  
-ATOM    498  H73 DT  1  15       2.780   5.369  49.408  1.00  0.00           H  
-ATOM    499  C4  DT  1  15       1.141   2.806  50.486  1.00  0.00           C  
-ATOM    500  O4  DT  1  15       2.087   2.018  50.559  1.00  0.00           O  
-ATOM    501  N3  DT  1  15      -0.159   2.344  50.509  1.00  0.00           N  
-ATOM    502  H3  DT  1  15      -0.296   1.266  50.595  1.00  0.00           H  
-ATOM    503  C2  DT  1  15      -1.304   3.113  50.435  1.00  0.00           C  
-ATOM    504  O2  DT  1  15      -2.414   2.612  50.463  1.00  0.00           O  
-ATOM    505  C3' DT  1  15      -2.950   7.607  50.035  1.00  0.00           C  
-ATOM    506  H3' DT  1  15      -2.586   8.629  50.146  1.00  0.00           H  
-ATOM    507  C2' DT  1  15      -2.148   6.679  50.947  1.00  0.00           C  
-ATOM    508  H2' DT  1  15      -1.344   7.241  51.422  1.00  0.00           H  
-ATOM    509 H2'' DT  1  15      -2.804   6.267  51.714  1.00  0.00           H  
-ATOM    510  O3' DT  1  15      -4.324   7.545  50.393  1.00  0.00           O  
-ATOM    511  P   DT  1  16      -4.728   7.626  51.939  1.00  0.00           P  
-ATOM    512  OP1 DT  1  16      -6.009   8.356  52.080  1.00  0.00           O  
-ATOM    513  OP2 DT  1  16      -3.592   8.164  52.721  1.00  0.00           O  
-ATOM    514  O5' DT  1  16      -4.945   6.081  52.292  1.00  0.00           O  
-ATOM    515  C5' DT  1  16      -5.582   5.227  51.324  1.00  0.00           C  
-ATOM    516  H5' DT  1  16      -4.855   4.809  50.628  1.00  0.00           H  
-ATOM    517 H5'' DT  1  16      -6.306   5.829  50.775  1.00  0.00           H  
-ATOM    518  C4' DT  1  16      -6.306   4.095  52.027  1.00  0.00           C  
-ATOM    519  H4' DT  1  16      -7.038   3.607  51.384  1.00  0.00           H  
-ATOM    520  O4' DT  1  16      -5.313   3.099  52.257  1.00  0.00           O  
-ATOM    521  C1' DT  1  16      -5.002   2.958  53.628  1.00  0.00           C  
-ATOM    522  H1' DT  1  16      -5.263   1.978  54.029  1.00  0.00           H  
-ATOM    523  N1  DT  1  16      -3.515   2.969  53.710  1.00  0.00           N  
-ATOM    524  C6  DT  1  16      -2.818   4.148  53.680  1.00  0.00           C  
-ATOM    525  H6  DT  1  16      -3.350   5.087  53.641  1.00  0.00           H  
-ATOM    526  C5  DT  1  16      -1.477   4.168  53.753  1.00  0.00           C  
-ATOM    527  C7  DT  1  16      -0.704   5.454  53.722  1.00  0.00           C  
-ATOM    528  H71 DT  1  16      -1.005   6.080  54.562  1.00  0.00           H  
-ATOM    529  H72 DT  1  16       0.362   5.239  53.793  1.00  0.00           H  
-ATOM    530  H73 DT  1  16      -0.907   5.978  52.788  1.00  0.00           H  
-ATOM    531  C4  DT  1  16      -0.726   2.941  53.866  1.00  0.00           C  
-ATOM    532  O4  DT  1  16       0.502   2.859  53.939  1.00  0.00           O  
-ATOM    533  N3  DT  1  16      -1.506   1.802  53.889  1.00  0.00           N  
-ATOM    534  H3  DT  1  16      -0.984   0.849  53.975  1.00  0.00           H  
-ATOM    535  C2  DT  1  16      -2.884   1.752  53.815  1.00  0.00           C  
-ATOM    536  O2  DT  1  16      -3.489   0.694  53.843  1.00  0.00           O  
-ATOM    537  C3' DT  1  16      -6.858   4.420  53.415  1.00  0.00           C  
-ATOM    538  H3' DT  1  16      -7.164   5.460  53.526  1.00  0.00           H  
-ATOM    539  C2' DT  1  16      -5.664   4.141  54.327  1.00  0.00           C  
-ATOM    540  H2' DT  1  16      -5.344   5.069  54.802  1.00  0.00           H  
-ATOM    541 H2'' DT  1  16      -5.952   3.422  55.094  1.00  0.00           H  
-ATOM    542  O3' DT  1  16      -7.933   3.562  53.773  1.00  0.00           O  
-ATOM    543  P   DT  1  17      -8.308   3.390  55.319  1.00  0.00           P  
-ATOM    544  OP1 DT  1  17      -9.773   3.228  55.460  1.00  0.00           O  
-ATOM    545  OP2 DT  1  17      -7.705   4.493  56.101  1.00  0.00           O  
-ATOM    546  O5' DT  1  17      -7.575   2.013  55.672  1.00  0.00           O  
-ATOM    547  C5' DT  1  17      -7.588   0.948  54.704  1.00  0.00           C  
-ATOM    548  H5' DT  1  17      -6.754   1.037  54.008  1.00  0.00           H  
-ATOM    549 H5'' DT  1  17      -8.528   1.010  54.155  1.00  0.00           H  
-ATOM    550  C4' DT  1  17      -7.509  -0.394  55.407  1.00  0.00           C  
-ATOM    551  H4' DT  1  17      -7.815  -1.219  54.764  1.00  0.00           H  
-ATOM    552  O4' DT  1  17      -6.120  -0.616  55.637  1.00  0.00           O  
-ATOM    553  C1' DT  1  17      -5.785  -0.547  57.008  1.00  0.00           C  
-ATOM    554  H1' DT  1  17      -5.420  -1.493  57.409  1.00  0.00           H  
-ATOM    555  N1  DT  1  17      -4.589   0.336  57.090  1.00  0.00           N  
-ATOM    556  C6  DT  1  17      -4.718   1.700  57.060  1.00  0.00           C  
-ATOM    557  H6  DT  1  17      -5.700   2.147  57.021  1.00  0.00           H  
-ATOM    558  C5  DT  1  17      -3.645   2.504  57.133  1.00  0.00           C  
-ATOM    559  C7  DT  1  17      -3.776   3.998  57.102  1.00  0.00           C  
-ATOM    560  H71 DT  1  17      -4.388   4.327  57.942  1.00  0.00           H  
-ATOM    561  H72 DT  1  17      -2.787   4.451  57.173  1.00  0.00           H  
-ATOM    562  H73 DT  1  17      -4.248   4.303  56.168  1.00  0.00           H  
-ATOM    563  C4  DT  1  17      -2.316   1.952  57.246  1.00  0.00           C  
-ATOM    564  O4  DT  1  17      -1.274   2.608  57.319  1.00  0.00           O  
-ATOM    565  N3  DT  1  17      -2.278   0.573  57.269  1.00  0.00           N  
-ATOM    566  H3  DT  1  17      -1.295   0.109  57.355  1.00  0.00           H  
-ATOM    567  C2  DT  1  17      -3.364  -0.278  57.195  1.00  0.00           C  
-ATOM    568  O2  DT  1  17      -3.230  -1.489  57.223  1.00  0.00           O  
-ATOM    569  C3' DT  1  17      -8.146  -0.455  56.795  1.00  0.00           C  
-ATOM    570  H3' DT  1  17      -9.005   0.207  56.905  1.00  0.00           H  
-ATOM    571  C2' DT  1  17      -7.016   0.021  57.707  1.00  0.00           C  
-ATOM    572  H2' DT  1  17      -7.302   0.959  58.182  1.00  0.00           H  
-ATOM    573 H2'' DT  1  17      -6.826  -0.730  58.474  1.00  0.00           H  
-ATOM    574  O3' DT  1  17      -8.512  -1.781  57.153  1.00  0.00           O  
-ATOM    575  P   DT  1  18      -8.714  -2.140  58.699  1.00  0.00           P  
-ATOM    576  OP1 DT  1  18      -9.804  -3.133  58.840  1.00  0.00           O  
-ATOM    577  OP2 DT  1  18      -8.874  -0.894  59.481  1.00  0.00           O  
-ATOM    578  O5' DT  1  18      -7.312  -2.824  59.052  1.00  0.00           O  
-ATOM    579  C5' DT  1  18      -6.696  -3.693  58.084  1.00  0.00           C  
-ATOM    580  H5' DT  1  18      -6.074  -3.130  57.389  1.00  0.00           H  
-ATOM    581 H5'' DT  1  18      -7.492  -4.195  57.534  1.00  0.00           H  
-ATOM    582  C4' DT  1  18      -5.843  -4.732  58.787  1.00  0.00           C  
-ATOM    583  H4' DT  1  18      -5.606  -5.579  58.143  1.00  0.00           H  
-ATOM    584  O4' DT  1  18      -4.589  -4.096  59.017  1.00  0.00           O  
-ATOM    585  C1' DT  1  18      -4.359  -3.843  60.388  1.00  0.00           C  
-ATOM    586  H1' DT  1  18      -3.508  -4.393  60.789  1.00  0.00           H  
-ATOM    587  N1  DT  1  18      -3.910  -2.425  60.470  1.00  0.00           N  
-ATOM    588  C6  DT  1  18      -4.816  -1.398  60.440  1.00  0.00           C  
-ATOM    589  H6  DT  1  18      -5.874  -1.613  60.401  1.00  0.00           H  
-ATOM    590  C5  DT  1  18      -4.420  -0.117  60.513  1.00  0.00           C  
-ATOM    591  C7  DT  1  18      -5.404   1.015  60.482  1.00  0.00           C  
-ATOM    592  H71 DT  1  18      -6.092   0.922  61.322  1.00  0.00           H  
-ATOM    593  H72 DT  1  18      -4.871   1.963  60.553  1.00  0.00           H  
-ATOM    594  H73 DT  1  18      -5.965   0.984  59.548  1.00  0.00           H  
-ATOM    595  C4  DT  1  18      -3.021   0.218  60.626  1.00  0.00           C  
-ATOM    596  O4  DT  1  18      -2.564   1.361  60.699  1.00  0.00           O  
-ATOM    597  N3  DT  1  18      -2.180  -0.876  60.649  1.00  0.00           N  
-ATOM    598  H3  DT  1  18      -1.112  -0.674  60.735  1.00  0.00           H  
-ATOM    599  C2  DT  1  18      -2.558  -2.202  60.575  1.00  0.00           C  
-ATOM    600  O2  DT  1  18      -1.738  -3.103  60.603  1.00  0.00           O  
-ATOM    601  C3' DT  1  18      -6.323  -5.157  60.175  1.00  0.00           C  
-ATOM    602  H3' DT  1  18      -7.407  -5.127  60.286  1.00  0.00           H  
-ATOM    603  C2' DT  1  18      -5.688  -4.107  61.087  1.00  0.00           C  
-ATOM    604  H2' DT  1  18      -6.471  -3.516  61.562  1.00  0.00           H  
-ATOM    605 H2'' DT  1  18      -5.093  -4.603  61.854  1.00  0.00           H  
-ATOM    606  O3' DT  1  18      -5.839  -6.444  60.533  1.00  0.00           O  
-ATOM    607  P   DT  1  19      -5.792  -6.854  62.079  1.00  0.00           P  
-ATOM    608  OP1 DT  1  19      -6.090  -8.297  62.220  1.00  0.00           O  
-ATOM    609  OP2 DT  1  19      -6.654  -5.939  62.861  1.00  0.00           O  
-ATOM    610  O5' DT  1  19      -4.255  -6.582  62.432  1.00  0.00           O  
-ATOM    611  C5' DT  1  19      -3.246  -6.924  61.464  1.00  0.00           C  
-ATOM    612  H5' DT  1  19      -3.073  -6.103  60.768  1.00  0.00           H  
-ATOM    613 H5'' DT  1  19      -3.595  -7.798  60.915  1.00  0.00           H  
-ATOM    614  C4' DT  1  19      -1.946  -7.263  62.167  1.00  0.00           C  
-ATOM    615  H4' DT  1  19      -1.256  -7.809  61.523  1.00  0.00           H  
-ATOM    616  O4' DT  1  19      -1.305  -6.011  62.397  1.00  0.00           O  
-ATOM    617  C1' DT  1  19      -1.268  -5.671  63.768  1.00  0.00           C  
-ATOM    618  H1' DT  1  19      -0.256  -5.616  64.169  1.00  0.00           H  
-ATOM    619  N1  DT  1  19      -1.738  -4.260  63.850  1.00  0.00           N  
-ATOM    620  C6  DT  1  19      -3.074  -3.962  63.820  1.00  0.00           C  
-ATOM    621  H6  DT  1  19      -3.803  -4.758  63.781  1.00  0.00           H  
-ATOM    622  C5  DT  1  19      -3.508  -2.693  63.893  1.00  0.00           C  
-ATOM    623  C7  DT  1  19      -4.969  -2.355  63.862  1.00  0.00           C  
-ATOM    624  H71 DT  1  19      -5.471  -2.835  64.702  1.00  0.00           H  
-ATOM    625  H72 DT  1  19      -5.094  -1.275  63.933  1.00  0.00           H  
-ATOM    626  H73 DT  1  19      -5.405  -2.710  62.928  1.00  0.00           H  
-ATOM    627  C4  DT  1  19      -2.572  -1.599  64.006  1.00  0.00           C  
-ATOM    628  O4  DT  1  19      -2.874  -0.406  64.079  1.00  0.00           O  
-ATOM    629  N3  DT  1  19      -1.249  -1.990  64.029  1.00  0.00           N  
-ATOM    630  H3  DT  1  19      -0.504  -1.199  64.115  1.00  0.00           H  
-ATOM    631  C2  DT  1  19      -0.775  -3.285  63.955  1.00  0.00           C  
-ATOM    632  O2  DT  1  19       0.418  -3.532  63.983  1.00  0.00           O  
-ATOM    633  C3' DT  1  19      -2.084  -7.888  63.555  1.00  0.00           C  
-ATOM    634  H3' DT  1  19      -2.978  -8.501  63.666  1.00  0.00           H  
-ATOM    635  C2' DT  1  19      -2.188  -6.666  64.467  1.00  0.00           C  
-ATOM    636  H2' DT  1  19      -3.169  -6.649  64.942  1.00  0.00           H  
-ATOM    637 H2'' DT  1  19      -1.415  -6.717  65.233  1.00  0.00           H  
-ATOM    638  O3' DT  1  19      -0.936  -8.645  63.913  1.00  0.00           O  
-ATOM    639  P   DT  1  20      -0.657  -8.949  65.459  1.00  0.00           P  
-ATOM    640  OP1 DT  1  20      -0.050 -10.292  65.600  1.00  0.00           O  
-ATOM    641  OP2 DT  1  20      -1.892  -8.716  66.241  1.00  0.00           O  
-ATOM    642  O5' DT  1  20       0.427  -7.826  65.812  1.00  0.00           O  
-ATOM    643  C5' DT  1  20       1.443  -7.510  64.844  1.00  0.00           C  
-ATOM    644  H5' DT  1  20       1.100  -6.745  64.147  1.00  0.00           H  
-ATOM    645 H5'' DT  1  20       1.674  -8.423  64.295  1.00  0.00           H  
-ATOM    646  C4' DT  1  20       2.695  -7.020  65.547  1.00  0.00           C  
-ATOM    647  H4' DT  1  20       3.574  -7.056  64.904  1.00  0.00           H  
-ATOM    648  O4' DT  1  20       2.477  -5.630  65.777  1.00  0.00           O  
-ATOM    649  C1' DT  1  20       2.308  -5.333  67.148  1.00  0.00           C  
-ATOM    650  H1' DT  1  20       3.094  -4.693  67.549  1.00  0.00           H  
-ATOM    651  N1  DT  1  20       1.098  -4.468  67.230  1.00  0.00           N  
-ATOM    652  C6  DT  1  20      -0.158  -5.012  67.200  1.00  0.00           C  
-ATOM    653  H6  DT  1  20      -0.280  -6.084  67.161  1.00  0.00           H  
-ATOM    654  C5  DT  1  20      -1.255  -4.240  67.273  1.00  0.00           C  
-ATOM    655  C7  DT  1  20      -2.636  -4.826  67.242  1.00  0.00           C  
-ATOM    656  H71 DT  1  20      -2.760  -5.509  68.082  1.00  0.00           H  
-ATOM    657  H72 DT  1  20      -3.373  -4.026  67.313  1.00  0.00           H  
-ATOM    658  H73 DT  1  20      -2.780  -5.369  66.308  1.00  0.00           H  
-ATOM    659  C4  DT  1  20      -1.141  -2.806  67.386  1.00  0.00           C  
-ATOM    660  O4  DT  1  20      -2.087  -2.018  67.459  1.00  0.00           O  
-ATOM    661  N3  DT  1  20       0.159  -2.344  67.409  1.00  0.00           N  
-ATOM    662  H3  DT  1  20       0.296  -1.266  67.495  1.00  0.00           H  
-ATOM    663  C2  DT  1  20       1.304  -3.113  67.335  1.00  0.00           C  
-ATOM    664  O2  DT  1  20       2.414  -2.612  67.363  1.00  0.00           O  
-ATOM    665  C3' DT  1  20       2.950  -7.607  66.935  1.00  0.00           C  
-ATOM    666  H3' DT  1  20       2.586  -8.629  67.046  1.00  0.00           H  
-ATOM    667  C2' DT  1  20       2.148  -6.679  67.847  1.00  0.00           C  
-ATOM    668  H2' DT  1  20       1.344  -7.241  68.322  1.00  0.00           H  
-ATOM    669 H2'' DT  1  20       2.804  -6.267  68.614  1.00  0.00           H  
-ATOM    670  O3' DT  1  20       4.324  -7.545  67.293  1.00  0.00           O  
-ATOM    671  P   DT  1  21       4.728  -7.626  68.839  1.00  0.00           P  
-ATOM    672  OP1 DT  1  21       6.009  -8.356  68.980  1.00  0.00           O  
-ATOM    673  OP2 DT  1  21       3.592  -8.164  69.621  1.00  0.00           O  
-ATOM    674  O5' DT  1  21       4.945  -6.081  69.192  1.00  0.00           O  
-ATOM    675  C5' DT  1  21       5.582  -5.227  68.224  1.00  0.00           C  
-ATOM    676  H5' DT  1  21       4.855  -4.809  67.528  1.00  0.00           H  
-ATOM    677 H5'' DT  1  21       6.306  -5.829  67.675  1.00  0.00           H  
-ATOM    678  C4' DT  1  21       6.306  -4.095  68.927  1.00  0.00           C  
-ATOM    679  H4' DT  1  21       7.038  -3.607  68.284  1.00  0.00           H  
-ATOM    680  O4' DT  1  21       5.313  -3.099  69.157  1.00  0.00           O  
-ATOM    681  C1' DT  1  21       5.002  -2.958  70.528  1.00  0.00           C  
-ATOM    682  H1' DT  1  21       5.263  -1.978  70.929  1.00  0.00           H  
-ATOM    683  N1  DT  1  21       3.515  -2.969  70.610  1.00  0.00           N  
-ATOM    684  C6  DT  1  21       2.818  -4.148  70.580  1.00  0.00           C  
-ATOM    685  H6  DT  1  21       3.350  -5.087  70.541  1.00  0.00           H  
-ATOM    686  C5  DT  1  21       1.477  -4.168  70.653  1.00  0.00           C  
-ATOM    687  C7  DT  1  21       0.704  -5.454  70.622  1.00  0.00           C  
-ATOM    688  H71 DT  1  21       1.005  -6.080  71.462  1.00  0.00           H  
-ATOM    689  H72 DT  1  21      -0.362  -5.239  70.693  1.00  0.00           H  
-ATOM    690  H73 DT  1  21       0.907  -5.978  69.688  1.00  0.00           H  
-ATOM    691  C4  DT  1  21       0.726  -2.941  70.766  1.00  0.00           C  
-ATOM    692  O4  DT  1  21      -0.502  -2.859  70.839  1.00  0.00           O  
-ATOM    693  N3  DT  1  21       1.506  -1.802  70.789  1.00  0.00           N  
-ATOM    694  H3  DT  1  21       0.984  -0.849  70.875  1.00  0.00           H  
-ATOM    695  C2  DT  1  21       2.884  -1.752  70.715  1.00  0.00           C  
-ATOM    696  O2  DT  1  21       3.489  -0.694  70.743  1.00  0.00           O  
-ATOM    697  C3' DT  1  21       6.858  -4.420  70.315  1.00  0.00           C  
-ATOM    698  H3' DT  1  21       7.164  -5.460  70.426  1.00  0.00           H  
-ATOM    699  C2' DT  1  21       5.664  -4.141  71.227  1.00  0.00           C  
-ATOM    700  H2' DT  1  21       5.344  -5.069  71.702  1.00  0.00           H  
-ATOM    701 H2'' DT  1  21       5.952  -3.422  71.994  1.00  0.00           H  
-ATOM    702  O3' DT  1  21       7.933  -3.562  70.673  1.00  0.00           O  
-ATOM    703  P   DT  1  22       8.308  -3.390  72.219  1.00  0.00           P  
-ATOM    704  OP1 DT  1  22       9.773  -3.228  72.360  1.00  0.00           O  
-ATOM    705  OP2 DT  1  22       7.705  -4.493  73.001  1.00  0.00           O  
-ATOM    706  O5' DT  1  22       7.575  -2.013  72.572  1.00  0.00           O  
-ATOM    707  C5' DT  1  22       7.588  -0.948  71.604  1.00  0.00           C  
-ATOM    708  H5' DT  1  22       6.754  -1.037  70.908  1.00  0.00           H  
-ATOM    709 H5'' DT  1  22       8.528  -1.010  71.055  1.00  0.00           H  
-ATOM    710  C4' DT  1  22       7.509   0.394  72.307  1.00  0.00           C  
-ATOM    711  H4' DT  1  22       7.815   1.219  71.664  1.00  0.00           H  
-ATOM    712  O4' DT  1  22       6.120   0.616  72.537  1.00  0.00           O  
-ATOM    713  C1' DT  1  22       5.785   0.547  73.908  1.00  0.00           C  
-ATOM    714  H1' DT  1  22       5.420   1.493  74.309  1.00  0.00           H  
-ATOM    715  N1  DT  1  22       4.589  -0.336  73.990  1.00  0.00           N  
-ATOM    716  C6  DT  1  22       4.718  -1.700  73.960  1.00  0.00           C  
-ATOM    717  H6  DT  1  22       5.700  -2.147  73.921  1.00  0.00           H  
-ATOM    718  C5  DT  1  22       3.645  -2.504  74.033  1.00  0.00           C  
-ATOM    719  C7  DT  1  22       3.776  -3.998  74.002  1.00  0.00           C  
-ATOM    720  H71 DT  1  22       4.388  -4.327  74.842  1.00  0.00           H  
-ATOM    721  H72 DT  1  22       2.787  -4.451  74.073  1.00  0.00           H  
-ATOM    722  H73 DT  1  22       4.248  -4.303  73.068  1.00  0.00           H  
-ATOM    723  C4  DT  1  22       2.316  -1.952  74.146  1.00  0.00           C  
-ATOM    724  O4  DT  1  22       1.274  -2.608  74.219  1.00  0.00           O  
-ATOM    725  N3  DT  1  22       2.278  -0.573  74.169  1.00  0.00           N  
-ATOM    726  H3  DT  1  22       1.295  -0.109  74.255  1.00  0.00           H  
-ATOM    727  C2  DT  1  22       3.364   0.278  74.095  1.00  0.00           C  
-ATOM    728  O2  DT  1  22       3.230   1.489  74.123  1.00  0.00           O  
-ATOM    729  C3' DT  1  22       8.146   0.455  73.695  1.00  0.00           C  
-ATOM    730  H3' DT  1  22       9.005  -0.207  73.805  1.00  0.00           H  
-ATOM    731  C2' DT  1  22       7.016  -0.021  74.607  1.00  0.00           C  
-ATOM    732  H2' DT  1  22       7.302  -0.959  75.082  1.00  0.00           H  
-ATOM    733 H2'' DT  1  22       6.826   0.730  75.374  1.00  0.00           H  
-ATOM    734  O3' DT  1  22       8.512   1.781  74.053  1.00  0.00           O  
-ATOM    735  P   DT3 1  23       8.714   2.140  75.599  1.00  0.00           P  
-ATOM    736  OP1 DT3 1  23       9.804   3.133  75.740  1.00  0.00           O  
-ATOM    737  OP2 DT3 1  23       8.874   0.894  76.381  1.00  0.00           O  
-ATOM    738  O5' DT3 1  23       7.312   2.824  75.952  1.00  0.00           O  
-ATOM    739  C5' DT3 1  23       6.696   3.693  74.984  1.00  0.00           C  
-ATOM    740  H5' DT3 1  23       6.074   3.130  74.289  1.00  0.00           H  
-ATOM    741 H5'' DT3 1  23       7.492   4.195  74.434  1.00  0.00           H  
-ATOM    742  C4' DT3 1  23       5.843   4.732  75.687  1.00  0.00           C  
-ATOM    743  H4' DT3 1  23       5.606   5.579  75.043  1.00  0.00           H  
-ATOM    744  O4' DT3 1  23       4.589   4.096  75.917  1.00  0.00           O  
-ATOM    745  C1' DT3 1  23       4.359   3.843  77.288  1.00  0.00           C  
-ATOM    746  H1' DT3 1  23       3.508   4.393  77.689  1.00  0.00           H  
-ATOM    747  N1  DT3 1  23       3.910   2.425  77.370  1.00  0.00           N  
-ATOM    748  C6  DT3 1  23       4.816   1.398  77.340  1.00  0.00           C  
-ATOM    749  H6  DT3 1  23       5.874   1.613  77.301  1.00  0.00           H  
-ATOM    750  C5  DT3 1  23       4.420   0.117  77.413  1.00  0.00           C  
-ATOM    751  C7  DT3 1  23       5.404  -1.015  77.382  1.00  0.00           C  
-ATOM    752  H71 DT3 1  23       6.092  -0.922  78.222  1.00  0.00           H  
-ATOM    753  H72 DT3 1  23       4.871  -1.963  77.453  1.00  0.00           H  
-ATOM    754  H73 DT3 1  23       5.965  -0.984  76.448  1.00  0.00           H  
-ATOM    755  C4  DT3 1  23       3.021  -0.218  77.526  1.00  0.00           C  
-ATOM    756  O4  DT3 1  23       2.564  -1.361  77.599  1.00  0.00           O  
-ATOM    757  N3  DT3 1  23       2.180   0.876  77.549  1.00  0.00           N  
-ATOM    758  H3  DT3 1  23       1.112   0.674  77.635  1.00  0.00           H  
-ATOM    759  C2  DT3 1  23       2.558   2.202  77.475  1.00  0.00           C  
-ATOM    760  O2  DT3 1  23       1.738   3.103  77.503  1.00  0.00           O  
-ATOM    761  C3' DT3 1  23       6.323   5.157  77.075  1.00  0.00           C  
-ATOM    762  H3' DT3 1  23       7.407   5.127  77.186  1.00  0.00           H  
-ATOM    763  C2' DT3 1  23       5.688   4.107  77.987  1.00  0.00           C  
-ATOM    764  H2' DT3 1  23       6.471   3.516  78.462  1.00  0.00           H  
-ATOM    765 H2'' DT3 1  23       5.093   4.603  78.754  1.00  0.00           H  
-ATOM    766  O3' DT3 1  23       5.839   6.444  77.433  1.00  0.00           O  
-ATOM    767 HO3' DT3 1  23       6.115   6.754  78.299  1.00  0.00           H  
-ATOM    768 HO5' DA5 1  24      -7.620  -2.921  79.835  1.00  0.00           H  
-ATOM    769  O5' DA5 1  24      -7.575  -2.013  79.528  1.00  0.00           O  
-ATOM    770  C5' DA5 1  24      -7.588  -0.948  80.496  1.00  0.00           C  
-ATOM    771  H5' DA5 1  24      -6.754  -1.037  81.192  1.00  0.00           H  
-ATOM    772 H5'' DA5 1  24      -8.528  -1.010  81.045  1.00  0.00           H  
-ATOM    773  C4' DA5 1  24      -7.509   0.394  79.793  1.00  0.00           C  
-ATOM    774  H4' DA5 1  24      -7.815   1.219  80.436  1.00  0.00           H  
-ATOM    775  O4' DA5 1  24      -6.120   0.616  79.563  1.00  0.00           O  
-ATOM    776  C1' DA5 1  24      -5.785   0.547  78.192  1.00  0.00           C  
-ATOM    777  H1' DA5 1  24      -5.425   1.487  77.775  1.00  0.00           H  
-ATOM    778  N9  DA5 1  24      -4.589  -0.336  78.110  1.00  0.00           N  
-ATOM    779  C8  DA5 1  24      -4.523  -1.711  78.125  1.00  0.00           C  
-ATOM    780  H8  DA5 1  24      -5.432  -2.294  78.157  1.00  0.00           H  
-ATOM    781  N7  DA5 1  24      -3.318  -2.182  78.036  1.00  0.00           N  
-ATOM    782  C5  DA5 1  24      -2.520  -1.050  77.957  1.00  0.00           C  
-ATOM    783  C6  DA5 1  24      -1.131  -0.875  77.845  1.00  0.00           C  
-ATOM    784  N6  DA5 1  24      -0.260  -1.892  77.791  1.00  0.00           N  
-ATOM    785  H61 DA5 1  24       0.729  -1.706  77.710  1.00  0.00           H  
-ATOM    786  H62 DA5 1  24      -0.593  -2.845  77.831  1.00  0.00           H  
-ATOM    787  N1  DA5 1  24      -0.669   0.388  77.791  1.00  0.00           N  
-ATOM    788  C2  DA5 1  24      -1.540   1.394  77.845  1.00  0.00           C  
-ATOM    789  H2  DA5 1  24      -1.189   2.415  77.802  1.00  0.00           H  
-ATOM    790  N3  DA5 1  24      -2.850   1.354  77.949  1.00  0.00           N  
-ATOM    791  C4  DA5 1  24      -3.287   0.079  78.002  1.00  0.00           C  
-ATOM    792  C3' DA5 1  24      -8.146   0.455  78.405  1.00  0.00           C  
-ATOM    793  H3' DA5 1  24      -9.005  -0.207  78.295  1.00  0.00           H  
-ATOM    794  C2' DA5 1  24      -7.016  -0.021  77.493  1.00  0.00           C  
-ATOM    795  H2' DA5 1  24      -7.302  -0.959  77.018  1.00  0.00           H  
-ATOM    796 H2'' DA5 1  24      -6.826   0.730  76.726  1.00  0.00           H  
-ATOM    797  O3' DA5 1  24      -8.512   1.781  78.047  1.00  0.00           O  
-ATOM    798  P   DA  1  25      -8.714   2.140  76.501  1.00  0.00           P  
-ATOM    799  OP1 DA  1  25      -9.804   3.133  76.360  1.00  0.00           O  
-ATOM    800  OP2 DA  1  25      -8.874   0.894  75.719  1.00  0.00           O  
-ATOM    801  O5' DA  1  25      -7.312   2.824  76.148  1.00  0.00           O  
-ATOM    802  C5' DA  1  25      -6.696   3.693  77.116  1.00  0.00           C  
-ATOM    803  H5' DA  1  25      -6.074   3.130  77.811  1.00  0.00           H  
-ATOM    804 H5'' DA  1  25      -7.492   4.195  77.666  1.00  0.00           H  
-ATOM    805  C4' DA  1  25      -5.843   4.732  76.413  1.00  0.00           C  
-ATOM    806  H4' DA  1  25      -5.606   5.579  77.057  1.00  0.00           H  
-ATOM    807  O4' DA  1  25      -4.589   4.096  76.183  1.00  0.00           O  
-ATOM    808  C1' DA  1  25      -4.359   3.843  74.812  1.00  0.00           C  
-ATOM    809  H1' DA  1  25      -3.515   4.392  74.394  1.00  0.00           H  
-ATOM    810  N9  DA  1  25      -3.910   2.425  74.730  1.00  0.00           N  
-ATOM    811  C8  DA  1  25      -4.665   1.274  74.745  1.00  0.00           C  
-ATOM    812  H8  DA  1  25      -5.743   1.336  74.777  1.00  0.00           H  
-ATOM    813  N7  DA  1  25      -3.967   0.185  74.656  1.00  0.00           N  
-ATOM    814  C5  DA  1  25      -2.656   0.632  74.577  1.00  0.00           C  
-ATOM    815  C6  DA  1  25      -1.429  -0.043  74.465  1.00  0.00           C  
-ATOM    816  N6  DA  1  25      -1.322  -1.378  74.411  1.00  0.00           N  
-ATOM    817  H61 DA  1  25      -0.412  -1.809  74.330  1.00  0.00           H  
-ATOM    818  H62 DA  1  25      -2.151  -1.953  74.451  1.00  0.00           H  
-ATOM    819  N1  DA  1  25      -0.313   0.707  74.411  1.00  0.00           N  
-ATOM    820  C2  DA  1  25      -0.426   2.033  74.465  1.00  0.00           C  
-ATOM    821  H2  DA  1  25       0.457   2.653  74.422  1.00  0.00           H  
-ATOM    822  N3  DA  1  25      -1.510   2.770  74.569  1.00  0.00           N  
-ATOM    823  C4  DA  1  25      -2.613   1.996  74.622  1.00  0.00           C  
-ATOM    824  C3' DA  1  25      -6.323   5.157  75.025  1.00  0.00           C  
-ATOM    825  H3' DA  1  25      -7.407   5.127  74.914  1.00  0.00           H  
-ATOM    826  C2' DA  1  25      -5.688   4.107  74.113  1.00  0.00           C  
-ATOM    827  H2' DA  1  25      -6.471   3.516  73.638  1.00  0.00           H  
-ATOM    828 H2'' DA  1  25      -5.093   4.603  73.346  1.00  0.00           H  
-ATOM    829  O3' DA  1  25      -5.839   6.444  74.667  1.00  0.00           O  
-ATOM    830  P   DA  1  26      -5.792   6.854  73.121  1.00  0.00           P  
-ATOM    831  OP1 DA  1  26      -6.090   8.297  72.980  1.00  0.00           O  
-ATOM    832  OP2 DA  1  26      -6.654   5.939  72.339  1.00  0.00           O  
-ATOM    833  O5' DA  1  26      -4.255   6.582  72.768  1.00  0.00           O  
-ATOM    834  C5' DA  1  26      -3.246   6.924  73.736  1.00  0.00           C  
-ATOM    835  H5' DA  1  26      -3.073   6.103  74.432  1.00  0.00           H  
-ATOM    836 H5'' DA  1  26      -3.595   7.798  74.285  1.00  0.00           H  
-ATOM    837  C4' DA  1  26      -1.946   7.263  73.033  1.00  0.00           C  
-ATOM    838  H4' DA  1  26      -1.256   7.809  73.677  1.00  0.00           H  
-ATOM    839  O4' DA  1  26      -1.305   6.011  72.803  1.00  0.00           O  
-ATOM    840  C1' DA  1  26      -1.268   5.671  71.432  1.00  0.00           C  
-ATOM    841  H1' DA  1  26      -0.263   5.619  71.014  1.00  0.00           H  
-ATOM    842  N9  DA  1  26      -1.738   4.260  71.350  1.00  0.00           N  
-ATOM    843  C8  DA  1  26      -3.025   3.773  71.365  1.00  0.00           C  
-ATOM    844  H8  DA  1  26      -3.861   4.457  71.397  1.00  0.00           H  
-ATOM    845  N7  DA  1  26      -3.100   2.481  71.276  1.00  0.00           N  
-ATOM    846  C5  DA  1  26      -1.777   2.073  71.197  1.00  0.00           C  
-ATOM    847  C6  DA  1  26      -1.181   0.806  71.085  1.00  0.00           C  
-ATOM    848  N6  DA  1  26      -1.880  -0.338  71.031  1.00  0.00           N  
-ATOM    849  H61 DA  1  26      -1.397  -1.221  70.950  1.00  0.00           H  
-ATOM    850  H62 DA  1  26      -2.889  -0.316  71.071  1.00  0.00           H  
-ATOM    851  N1  DA  1  26       0.162   0.756  71.031  1.00  0.00           N  
-ATOM    852  C2  DA  1  26       0.850   1.895  71.085  1.00  0.00           C  
-ATOM    853  H2  DA  1  26       1.929   1.877  71.042  1.00  0.00           H  
-ATOM    854  N3  DA  1  26       0.407   3.129  71.189  1.00  0.00           N  
-ATOM    855  C4  DA  1  26      -0.941   3.150  71.242  1.00  0.00           C  
-ATOM    856  C3' DA  1  26      -2.084   7.888  71.645  1.00  0.00           C  
-ATOM    857  H3' DA  1  26      -2.978   8.501  71.534  1.00  0.00           H  
-ATOM    858  C2' DA  1  26      -2.188   6.666  70.733  1.00  0.00           C  
-ATOM    859  H2' DA  1  26      -3.169   6.649  70.258  1.00  0.00           H  
-ATOM    860 H2'' DA  1  26      -1.415   6.717  69.967  1.00  0.00           H  
-ATOM    861  O3' DA  1  26      -0.936   8.645  71.287  1.00  0.00           O  
-ATOM    862  P   DA  1  27      -0.657   8.949  69.741  1.00  0.00           P  
-ATOM    863  OP1 DA  1  27      -0.050  10.292  69.600  1.00  0.00           O  
-ATOM    864  OP2 DA  1  27      -1.892   8.716  68.959  1.00  0.00           O  
-ATOM    865  O5' DA  1  27       0.427   7.826  69.388  1.00  0.00           O  
-ATOM    866  C5' DA  1  27       1.443   7.510  70.356  1.00  0.00           C  
-ATOM    867  H5' DA  1  27       1.100   6.745  71.053  1.00  0.00           H  
-ATOM    868 H5'' DA  1  27       1.674   8.423  70.905  1.00  0.00           H  
-ATOM    869  C4' DA  1  27       2.695   7.020  69.653  1.00  0.00           C  
-ATOM    870  H4' DA  1  27       3.574   7.056  70.296  1.00  0.00           H  
-ATOM    871  O4' DA  1  27       2.477   5.630  69.423  1.00  0.00           O  
-ATOM    872  C1' DA  1  27       2.308   5.333  68.052  1.00  0.00           C  
-ATOM    873  H1' DA  1  27       3.091   4.700  67.635  1.00  0.00           H  
-ATOM    874  N9  DA  1  27       1.098   4.468  67.970  1.00  0.00           N  
-ATOM    875  C8  DA  1  27      -0.229   4.831  67.985  1.00  0.00           C  
-ATOM    876  H8  DA  1  27      -0.503   5.875  68.017  1.00  0.00           H  
-ATOM    877  N7  DA  1  27      -1.050   3.830  67.896  1.00  0.00           N  
-ATOM    878  C5  DA  1  27      -0.219   2.721  67.817  1.00  0.00           C  
-ATOM    879  C6  DA  1  27      -0.482   1.346  67.705  1.00  0.00           C  
-ATOM    880  N6  DA  1  27      -1.719   0.832  67.651  1.00  0.00           N  
-ATOM    881  H61 DA  1  27      -1.848  -0.166  67.570  1.00  0.00           H  
-ATOM    882  H62 DA  1  27      -2.522   1.443  67.691  1.00  0.00           H  
-ATOM    883  N1  DA  1  27       0.575   0.516  67.651  1.00  0.00           N  
-ATOM    884  C2  DA  1  27       1.802   1.033  67.705  1.00  0.00           C  
-ATOM    885  H2  DA  1  27       2.665   0.385  67.662  1.00  0.00           H  
-ATOM    886  N3  DA  1  27       2.168   2.292  67.809  1.00  0.00           N  
-ATOM    887  C4  DA  1  27       1.091   3.102  67.862  1.00  0.00           C  
-ATOM    888  C3' DA  1  27       2.950   7.607  68.265  1.00  0.00           C  
-ATOM    889  H3' DA  1  27       2.586   8.629  68.154  1.00  0.00           H  
-ATOM    890  C2' DA  1  27       2.148   6.679  67.353  1.00  0.00           C  
-ATOM    891  H2' DA  1  27       1.344   7.241  66.878  1.00  0.00           H  
-ATOM    892 H2'' DA  1  27       2.804   6.267  66.586  1.00  0.00           H  
-ATOM    893  O3' DA  1  27       4.324   7.545  67.907  1.00  0.00           O  
-ATOM    894  P   DA  1  28       4.728   7.626  66.361  1.00  0.00           P  
-ATOM    895  OP1 DA  1  28       6.009   8.356  66.220  1.00  0.00           O  
-ATOM    896  OP2 DA  1  28       3.592   8.164  65.579  1.00  0.00           O  
-ATOM    897  O5' DA  1  28       4.945   6.081  66.008  1.00  0.00           O  
-ATOM    898  C5' DA  1  28       5.582   5.227  66.976  1.00  0.00           C  
-ATOM    899  H5' DA  1  28       4.855   4.809  67.672  1.00  0.00           H  
-ATOM    900 H5'' DA  1  28       6.306   5.829  67.525  1.00  0.00           H  
-ATOM    901  C4' DA  1  28       6.306   4.095  66.273  1.00  0.00           C  
-ATOM    902  H4' DA  1  28       7.038   3.607  66.916  1.00  0.00           H  
-ATOM    903  O4' DA  1  28       5.313   3.099  66.043  1.00  0.00           O  
-ATOM    904  C1' DA  1  28       5.002   2.958  64.672  1.00  0.00           C  
-ATOM    905  H1' DA  1  28       5.264   1.986  64.254  1.00  0.00           H  
-ATOM    906  N9  DA  1  28       3.515   2.969  64.590  1.00  0.00           N  
-ATOM    907  C8  DA  1  28       2.654   4.043  64.605  1.00  0.00           C  
-ATOM    908  H8  DA  1  28       3.046   5.049  64.637  1.00  0.00           H  
-ATOM    909  N7  DA  1  28       1.402   3.715  64.516  1.00  0.00           N  
-ATOM    910  C5  DA  1  28       1.422   2.330  64.437  1.00  0.00           C  
-ATOM    911  C6  DA  1  28       0.401   1.373  64.325  1.00  0.00           C  
-ATOM    912  N6  DA  1  28      -0.902   1.684  64.271  1.00  0.00           N  
-ATOM    913  H61 DA  1  28      -1.593   0.952  64.190  1.00  0.00           H  
-ATOM    914  H62 DA  1  28      -1.193   2.650  64.311  1.00  0.00           H  
-ATOM    915  N1  DA  1  28       0.769   0.079  64.271  1.00  0.00           N  
-ATOM    916  C2  DA  1  28       2.065  -0.223  64.325  1.00  0.00           C  
-ATOM    917  H2  DA  1  28       2.382  -1.255  64.282  1.00  0.00           H  
-ATOM    918  N3  DA  1  28       3.101   0.580  64.429  1.00  0.00           N  
-ATOM    919  C4  DA  1  28       2.705   1.868  64.482  1.00  0.00           C  
-ATOM    920  C3' DA  1  28       6.858   4.420  64.885  1.00  0.00           C  
-ATOM    921  H3' DA  1  28       7.164   5.460  64.774  1.00  0.00           H  
-ATOM    922  C2' DA  1  28       5.664   4.141  63.973  1.00  0.00           C  
-ATOM    923  H2' DA  1  28       5.344   5.069  63.498  1.00  0.00           H  
-ATOM    924 H2'' DA  1  28       5.952   3.422  63.206  1.00  0.00           H  
-ATOM    925  O3' DA  1  28       7.933   3.562  64.527  1.00  0.00           O  
-ATOM    926  P   DA  1  29       8.308   3.390  62.981  1.00  0.00           P  
-ATOM    927  OP1 DA  1  29       9.773   3.228  62.840  1.00  0.00           O  
-ATOM    928  OP2 DA  1  29       7.705   4.493  62.199  1.00  0.00           O  
-ATOM    929  O5' DA  1  29       7.575   2.013  62.628  1.00  0.00           O  
-ATOM    930  C5' DA  1  29       7.588   0.948  63.596  1.00  0.00           C  
-ATOM    931  H5' DA  1  29       6.754   1.037  64.292  1.00  0.00           H  
-ATOM    932 H5'' DA  1  29       8.528   1.010  64.145  1.00  0.00           H  
-ATOM    933  C4' DA  1  29       7.509  -0.394  62.893  1.00  0.00           C  
-ATOM    934  H4' DA  1  29       7.815  -1.219  63.536  1.00  0.00           H  
-ATOM    935  O4' DA  1  29       6.120  -0.616  62.663  1.00  0.00           O  
-ATOM    936  C1' DA  1  29       5.785  -0.547  61.292  1.00  0.00           C  
-ATOM    937  H1' DA  1  29       5.425  -1.487  60.875  1.00  0.00           H  
-ATOM    938  N9  DA  1  29       4.589   0.336  61.210  1.00  0.00           N  
-ATOM    939  C8  DA  1  29       4.523   1.711  61.225  1.00  0.00           C  
-ATOM    940  H8  DA  1  29       5.432   2.294  61.257  1.00  0.00           H  
-ATOM    941  N7  DA  1  29       3.318   2.182  61.136  1.00  0.00           N  
-ATOM    942  C5  DA  1  29       2.520   1.050  61.057  1.00  0.00           C  
-ATOM    943  C6  DA  1  29       1.131   0.875  60.945  1.00  0.00           C  
-ATOM    944  N6  DA  1  29       0.260   1.892  60.891  1.00  0.00           N  
-ATOM    945  H61 DA  1  29      -0.729   1.706  60.810  1.00  0.00           H  
-ATOM    946  H62 DA  1  29       0.593   2.845  60.931  1.00  0.00           H  
-ATOM    947  N1  DA  1  29       0.669  -0.388  60.891  1.00  0.00           N  
-ATOM    948  C2  DA  1  29       1.540  -1.394  60.945  1.00  0.00           C  
-ATOM    949  H2  DA  1  29       1.189  -2.415  60.902  1.00  0.00           H  
-ATOM    950  N3  DA  1  29       2.850  -1.354  61.049  1.00  0.00           N  
-ATOM    951  C4  DA  1  29       3.287  -0.079  61.102  1.00  0.00           C  
-ATOM    952  C3' DA  1  29       8.146  -0.455  61.505  1.00  0.00           C  
-ATOM    953  H3' DA  1  29       9.005   0.207  61.395  1.00  0.00           H  
-ATOM    954  C2' DA  1  29       7.016   0.021  60.593  1.00  0.00           C  
-ATOM    955  H2' DA  1  29       7.302   0.959  60.118  1.00  0.00           H  
-ATOM    956 H2'' DA  1  29       6.826  -0.730  59.826  1.00  0.00           H  
-ATOM    957  O3' DA  1  29       8.512  -1.781  61.147  1.00  0.00           O  
-ATOM    958  P   DA  1  30       8.714  -2.140  59.601  1.00  0.00           P  
-ATOM    959  OP1 DA  1  30       9.804  -3.133  59.460  1.00  0.00           O  
-ATOM    960  OP2 DA  1  30       8.874  -0.894  58.819  1.00  0.00           O  
-ATOM    961  O5' DA  1  30       7.312  -2.824  59.248  1.00  0.00           O  
-ATOM    962  C5' DA  1  30       6.696  -3.693  60.216  1.00  0.00           C  
-ATOM    963  H5' DA  1  30       6.074  -3.130  60.911  1.00  0.00           H  
-ATOM    964 H5'' DA  1  30       7.492  -4.195  60.766  1.00  0.00           H  
-ATOM    965  C4' DA  1  30       5.843  -4.732  59.513  1.00  0.00           C  
-ATOM    966  H4' DA  1  30       5.606  -5.579  60.157  1.00  0.00           H  
-ATOM    967  O4' DA  1  30       4.589  -4.096  59.283  1.00  0.00           O  
-ATOM    968  C1' DA  1  30       4.359  -3.843  57.912  1.00  0.00           C  
-ATOM    969  H1' DA  1  30       3.515  -4.392  57.494  1.00  0.00           H  
-ATOM    970  N9  DA  1  30       3.910  -2.425  57.830  1.00  0.00           N  
-ATOM    971  C8  DA  1  30       4.665  -1.274  57.845  1.00  0.00           C  
-ATOM    972  H8  DA  1  30       5.743  -1.336  57.877  1.00  0.00           H  
-ATOM    973  N7  DA  1  30       3.967  -0.185  57.756  1.00  0.00           N  
-ATOM    974  C5  DA  1  30       2.656  -0.632  57.677  1.00  0.00           C  
-ATOM    975  C6  DA  1  30       1.429   0.043  57.565  1.00  0.00           C  
-ATOM    976  N6  DA  1  30       1.322   1.378  57.511  1.00  0.00           N  
-ATOM    977  H61 DA  1  30       0.412   1.809  57.430  1.00  0.00           H  
-ATOM    978  H62 DA  1  30       2.151   1.953  57.551  1.00  0.00           H  
-ATOM    979  N1  DA  1  30       0.313  -0.707  57.511  1.00  0.00           N  
-ATOM    980  C2  DA  1  30       0.426  -2.033  57.565  1.00  0.00           C  
-ATOM    981  H2  DA  1  30      -0.457  -2.653  57.522  1.00  0.00           H  
-ATOM    982  N3  DA  1  30       1.510  -2.770  57.669  1.00  0.00           N  
-ATOM    983  C4  DA  1  30       2.613  -1.996  57.722  1.00  0.00           C  
-ATOM    984  C3' DA  1  30       6.323  -5.157  58.125  1.00  0.00           C  
-ATOM    985  H3' DA  1  30       7.407  -5.127  58.014  1.00  0.00           H  
-ATOM    986  C2' DA  1  30       5.688  -4.107  57.213  1.00  0.00           C  
-ATOM    987  H2' DA  1  30       6.471  -3.516  56.738  1.00  0.00           H  
-ATOM    988 H2'' DA  1  30       5.093  -4.603  56.446  1.00  0.00           H  
-ATOM    989  O3' DA  1  30       5.839  -6.444  57.767  1.00  0.00           O  
-ATOM    990  P   DA  1  31       5.792  -6.854  56.221  1.00  0.00           P  
-ATOM    991  OP1 DA  1  31       6.090  -8.297  56.080  1.00  0.00           O  
-ATOM    992  OP2 DA  1  31       6.654  -5.939  55.439  1.00  0.00           O  
-ATOM    993  O5' DA  1  31       4.255  -6.582  55.868  1.00  0.00           O  
-ATOM    994  C5' DA  1  31       3.246  -6.924  56.836  1.00  0.00           C  
-ATOM    995  H5' DA  1  31       3.073  -6.103  57.532  1.00  0.00           H  
-ATOM    996 H5'' DA  1  31       3.595  -7.798  57.385  1.00  0.00           H  
-ATOM    997  C4' DA  1  31       1.946  -7.263  56.133  1.00  0.00           C  
-ATOM    998  H4' DA  1  31       1.256  -7.809  56.777  1.00  0.00           H  
-ATOM    999  O4' DA  1  31       1.305  -6.011  55.903  1.00  0.00           O  
-ATOM   1000  C1' DA  1  31       1.268  -5.671  54.532  1.00  0.00           C  
-ATOM   1001  H1' DA  1  31       0.263  -5.619  54.114  1.00  0.00           H  
-ATOM   1002  N9  DA  1  31       1.738  -4.260  54.450  1.00  0.00           N  
-ATOM   1003  C8  DA  1  31       3.025  -3.773  54.465  1.00  0.00           C  
-ATOM   1004  H8  DA  1  31       3.861  -4.457  54.497  1.00  0.00           H  
-ATOM   1005  N7  DA  1  31       3.100  -2.481  54.376  1.00  0.00           N  
-ATOM   1006  C5  DA  1  31       1.777  -2.073  54.297  1.00  0.00           C  
-ATOM   1007  C6  DA  1  31       1.181  -0.806  54.185  1.00  0.00           C  
-ATOM   1008  N6  DA  1  31       1.880   0.338  54.131  1.00  0.00           N  
-ATOM   1009  H61 DA  1  31       1.397   1.221  54.050  1.00  0.00           H  
-ATOM   1010  H62 DA  1  31       2.889   0.316  54.171  1.00  0.00           H  
-ATOM   1011  N1  DA  1  31      -0.162  -0.756  54.131  1.00  0.00           N  
-ATOM   1012  C2  DA  1  31      -0.850  -1.895  54.185  1.00  0.00           C  
-ATOM   1013  H2  DA  1  31      -1.929  -1.877  54.142  1.00  0.00           H  
-ATOM   1014  N3  DA  1  31      -0.407  -3.129  54.289  1.00  0.00           N  
-ATOM   1015  C4  DA  1  31       0.941  -3.150  54.342  1.00  0.00           C  
-ATOM   1016  C3' DA  1  31       2.084  -7.888  54.745  1.00  0.00           C  
-ATOM   1017  H3' DA  1  31       2.978  -8.501  54.634  1.00  0.00           H  
-ATOM   1018  C2' DA  1  31       2.188  -6.666  53.833  1.00  0.00           C  
-ATOM   1019  H2' DA  1  31       3.169  -6.649  53.358  1.00  0.00           H  
-ATOM   1020 H2'' DA  1  31       1.415  -6.717  53.067  1.00  0.00           H  
-ATOM   1021  O3' DA  1  31       0.936  -8.645  54.387  1.00  0.00           O  
-ATOM   1022  P   DA  1  32       0.657  -8.949  52.841  1.00  0.00           P  
-ATOM   1023  OP1 DA  1  32       0.050 -10.292  52.700  1.00  0.00           O  
-ATOM   1024  OP2 DA  1  32       1.892  -8.716  52.059  1.00  0.00           O  
-ATOM   1025  O5' DA  1  32      -0.427  -7.826  52.488  1.00  0.00           O  
-ATOM   1026  C5' DA  1  32      -1.443  -7.510  53.456  1.00  0.00           C  
-ATOM   1027  H5' DA  1  32      -1.100  -6.745  54.153  1.00  0.00           H  
-ATOM   1028 H5'' DA  1  32      -1.674  -8.423  54.005  1.00  0.00           H  
-ATOM   1029  C4' DA  1  32      -2.695  -7.020  52.753  1.00  0.00           C  
-ATOM   1030  H4' DA  1  32      -3.574  -7.056  53.396  1.00  0.00           H  
-ATOM   1031  O4' DA  1  32      -2.477  -5.630  52.523  1.00  0.00           O  
-ATOM   1032  C1' DA  1  32      -2.308  -5.333  51.152  1.00  0.00           C  
-ATOM   1033  H1' DA  1  32      -3.091  -4.700  50.735  1.00  0.00           H  
-ATOM   1034  N9  DA  1  32      -1.098  -4.468  51.070  1.00  0.00           N  
-ATOM   1035  C8  DA  1  32       0.229  -4.831  51.085  1.00  0.00           C  
-ATOM   1036  H8  DA  1  32       0.503  -5.875  51.117  1.00  0.00           H  
-ATOM   1037  N7  DA  1  32       1.050  -3.830  50.996  1.00  0.00           N  
-ATOM   1038  C5  DA  1  32       0.219  -2.721  50.917  1.00  0.00           C  
-ATOM   1039  C6  DA  1  32       0.482  -1.346  50.805  1.00  0.00           C  
-ATOM   1040  N6  DA  1  32       1.719  -0.832  50.751  1.00  0.00           N  
-ATOM   1041  H61 DA  1  32       1.848   0.166  50.670  1.00  0.00           H  
-ATOM   1042  H62 DA  1  32       2.522  -1.443  50.791  1.00  0.00           H  
-ATOM   1043  N1  DA  1  32      -0.575  -0.516  50.751  1.00  0.00           N  
-ATOM   1044  C2  DA  1  32      -1.802  -1.033  50.805  1.00  0.00           C  
-ATOM   1045  H2  DA  1  32      -2.665  -0.385  50.762  1.00  0.00           H  
-ATOM   1046  N3  DA  1  32      -2.168  -2.292  50.909  1.00  0.00           N  
-ATOM   1047  C4  DA  1  32      -1.091  -3.102  50.962  1.00  0.00           C  
-ATOM   1048  C3' DA  1  32      -2.950  -7.607  51.365  1.00  0.00           C  
-ATOM   1049  H3' DA  1  32      -2.586  -8.629  51.254  1.00  0.00           H  
-ATOM   1050  C2' DA  1  32      -2.148  -6.679  50.453  1.00  0.00           C  
-ATOM   1051  H2' DA  1  32      -1.344  -7.241  49.978  1.00  0.00           H  
-ATOM   1052 H2'' DA  1  32      -2.804  -6.267  49.686  1.00  0.00           H  
-ATOM   1053  O3' DA  1  32      -4.324  -7.545  51.007  1.00  0.00           O  
-ATOM   1054  P   DA  1  33      -4.728  -7.626  49.461  1.00  0.00           P  
-ATOM   1055  OP1 DA  1  33      -6.009  -8.356  49.320  1.00  0.00           O  
-ATOM   1056  OP2 DA  1  33      -3.592  -8.164  48.679  1.00  0.00           O  
-ATOM   1057  O5' DA  1  33      -4.945  -6.081  49.108  1.00  0.00           O  
-ATOM   1058  C5' DA  1  33      -5.582  -5.227  50.076  1.00  0.00           C  
-ATOM   1059  H5' DA  1  33      -4.855  -4.809  50.772  1.00  0.00           H  
-ATOM   1060 H5'' DA  1  33      -6.306  -5.829  50.625  1.00  0.00           H  
-ATOM   1061  C4' DA  1  33      -6.306  -4.095  49.373  1.00  0.00           C  
-ATOM   1062  H4' DA  1  33      -7.038  -3.607  50.016  1.00  0.00           H  
-ATOM   1063  O4' DA  1  33      -5.313  -3.099  49.143  1.00  0.00           O  
-ATOM   1064  C1' DA  1  33      -5.002  -2.958  47.772  1.00  0.00           C  
-ATOM   1065  H1' DA  1  33      -5.264  -1.986  47.354  1.00  0.00           H  
-ATOM   1066  N9  DA  1  33      -3.515  -2.969  47.690  1.00  0.00           N  
-ATOM   1067  C8  DA  1  33      -2.654  -4.043  47.705  1.00  0.00           C  
-ATOM   1068  H8  DA  1  33      -3.046  -5.049  47.737  1.00  0.00           H  
-ATOM   1069  N7  DA  1  33      -1.402  -3.715  47.616  1.00  0.00           N  
-ATOM   1070  C5  DA  1  33      -1.422  -2.330  47.537  1.00  0.00           C  
-ATOM   1071  C6  DA  1  33      -0.401  -1.373  47.425  1.00  0.00           C  
-ATOM   1072  N6  DA  1  33       0.902  -1.684  47.371  1.00  0.00           N  
-ATOM   1073  H61 DA  1  33       1.593  -0.952  47.290  1.00  0.00           H  
-ATOM   1074  H62 DA  1  33       1.193  -2.650  47.411  1.00  0.00           H  
-ATOM   1075  N1  DA  1  33      -0.769  -0.079  47.371  1.00  0.00           N  
-ATOM   1076  C2  DA  1  33      -2.065   0.223  47.425  1.00  0.00           C  
-ATOM   1077  H2  DA  1  33      -2.382   1.255  47.382  1.00  0.00           H  
-ATOM   1078  N3  DA  1  33      -3.101  -0.580  47.529  1.00  0.00           N  
-ATOM   1079  C4  DA  1  33      -2.705  -1.868  47.582  1.00  0.00           C  
-ATOM   1080  C3' DA  1  33      -6.858  -4.420  47.985  1.00  0.00           C  
-ATOM   1081  H3' DA  1  33      -7.164  -5.460  47.874  1.00  0.00           H  
-ATOM   1082  C2' DA  1  33      -5.664  -4.141  47.073  1.00  0.00           C  
-ATOM   1083  H2' DA  1  33      -5.344  -5.069  46.598  1.00  0.00           H  
-ATOM   1084 H2'' DA  1  33      -5.952  -3.422  46.306  1.00  0.00           H  
-ATOM   1085  O3' DA  1  33      -7.933  -3.562  47.627  1.00  0.00           O  
-ATOM   1086  P   DA  1  34      -8.308  -3.390  46.081  1.00  0.00           P  
-ATOM   1087  OP1 DA  1  34      -9.773  -3.228  45.940  1.00  0.00           O  
-ATOM   1088  OP2 DA  1  34      -7.705  -4.493  45.299  1.00  0.00           O  
-ATOM   1089  O5' DA  1  34      -7.575  -2.013  45.728  1.00  0.00           O  
-ATOM   1090  C5' DA  1  34      -7.588  -0.948  46.696  1.00  0.00           C  
-ATOM   1091  H5' DA  1  34      -6.754  -1.037  47.392  1.00  0.00           H  
-ATOM   1092 H5'' DA  1  34      -8.528  -1.010  47.245  1.00  0.00           H  
-ATOM   1093  C4' DA  1  34      -7.509   0.394  45.993  1.00  0.00           C  
-ATOM   1094  H4' DA  1  34      -7.815   1.219  46.636  1.00  0.00           H  
-ATOM   1095  O4' DA  1  34      -6.120   0.616  45.763  1.00  0.00           O  
-ATOM   1096  C1' DA  1  34      -5.785   0.547  44.392  1.00  0.00           C  
-ATOM   1097  H1' DA  1  34      -5.425   1.487  43.975  1.00  0.00           H  
-ATOM   1098  N9  DA  1  34      -4.589  -0.336  44.310  1.00  0.00           N  
-ATOM   1099  C8  DA  1  34      -4.523  -1.711  44.325  1.00  0.00           C  
-ATOM   1100  H8  DA  1  34      -5.432  -2.294  44.357  1.00  0.00           H  
-ATOM   1101  N7  DA  1  34      -3.318  -2.182  44.236  1.00  0.00           N  
-ATOM   1102  C5  DA  1  34      -2.520  -1.050  44.157  1.00  0.00           C  
-ATOM   1103  C6  DA  1  34      -1.131  -0.875  44.045  1.00  0.00           C  
-ATOM   1104  N6  DA  1  34      -0.260  -1.892  43.991  1.00  0.00           N  
-ATOM   1105  H61 DA  1  34       0.729  -1.706  43.910  1.00  0.00           H  
-ATOM   1106  H62 DA  1  34      -0.593  -2.845  44.031  1.00  0.00           H  
-ATOM   1107  N1  DA  1  34      -0.669   0.388  43.991  1.00  0.00           N  
-ATOM   1108  C2  DA  1  34      -1.540   1.394  44.045  1.00  0.00           C  
-ATOM   1109  H2  DA  1  34      -1.189   2.415  44.002  1.00  0.00           H  
-ATOM   1110  N3  DA  1  34      -2.850   1.354  44.149  1.00  0.00           N  
-ATOM   1111  C4  DA  1  34      -3.287   0.079  44.202  1.00  0.00           C  
-ATOM   1112  C3' DA  1  34      -8.146   0.455  44.605  1.00  0.00           C  
-ATOM   1113  H3' DA  1  34      -9.005  -0.207  44.495  1.00  0.00           H  
-ATOM   1114  C2' DA  1  34      -7.016  -0.021  43.693  1.00  0.00           C  
-ATOM   1115  H2' DA  1  34      -7.302  -0.959  43.218  1.00  0.00           H  
-ATOM   1116 H2'' DA  1  34      -6.826   0.730  42.926  1.00  0.00           H  
-ATOM   1117  O3' DA  1  34      -8.512   1.781  44.247  1.00  0.00           O  
-ATOM   1118  P   DA  1  35      -8.714   2.140  42.701  1.00  0.00           P  
-ATOM   1119  OP1 DA  1  35      -9.804   3.133  42.560  1.00  0.00           O  
-ATOM   1120  OP2 DA  1  35      -8.874   0.894  41.919  1.00  0.00           O  
-ATOM   1121  O5' DA  1  35      -7.312   2.824  42.348  1.00  0.00           O  
-ATOM   1122  C5' DA  1  35      -6.696   3.693  43.316  1.00  0.00           C  
-ATOM   1123  H5' DA  1  35      -6.074   3.130  44.011  1.00  0.00           H  
-ATOM   1124 H5'' DA  1  35      -7.492   4.195  43.866  1.00  0.00           H  
-ATOM   1125  C4' DA  1  35      -5.843   4.732  42.613  1.00  0.00           C  
-ATOM   1126  H4' DA  1  35      -5.606   5.579  43.257  1.00  0.00           H  
-ATOM   1127  O4' DA  1  35      -4.589   4.096  42.383  1.00  0.00           O  
-ATOM   1128  C1' DA  1  35      -4.359   3.843  41.012  1.00  0.00           C  
-ATOM   1129  H1' DA  1  35      -3.515   4.392  40.594  1.00  0.00           H  
-ATOM   1130  N9  DA  1  35      -3.910   2.425  40.930  1.00  0.00           N  
-ATOM   1131  C8  DA  1  35      -4.665   1.274  40.945  1.00  0.00           C  
-ATOM   1132  H8  DA  1  35      -5.743   1.336  40.977  1.00  0.00           H  
-ATOM   1133  N7  DA  1  35      -3.967   0.185  40.856  1.00  0.00           N  
-ATOM   1134  C5  DA  1  35      -2.656   0.632  40.777  1.00  0.00           C  
-ATOM   1135  C6  DA  1  35      -1.429  -0.043  40.665  1.00  0.00           C  
-ATOM   1136  N6  DA  1  35      -1.322  -1.378  40.611  1.00  0.00           N  
-ATOM   1137  H61 DA  1  35      -0.412  -1.809  40.530  1.00  0.00           H  
-ATOM   1138  H62 DA  1  35      -2.151  -1.953  40.651  1.00  0.00           H  
-ATOM   1139  N1  DA  1  35      -0.313   0.707  40.611  1.00  0.00           N  
-ATOM   1140  C2  DA  1  35      -0.426   2.033  40.665  1.00  0.00           C  
-ATOM   1141  H2  DA  1  35       0.457   2.653  40.622  1.00  0.00           H  
-ATOM   1142  N3  DA  1  35      -1.510   2.770  40.769  1.00  0.00           N  
-ATOM   1143  C4  DA  1  35      -2.613   1.996  40.822  1.00  0.00           C  
-ATOM   1144  C3' DA  1  35      -6.323   5.157  41.225  1.00  0.00           C  
-ATOM   1145  H3' DA  1  35      -7.407   5.127  41.114  1.00  0.00           H  
-ATOM   1146  C2' DA  1  35      -5.688   4.107  40.313  1.00  0.00           C  
-ATOM   1147  H2' DA  1  35      -6.471   3.516  39.838  1.00  0.00           H  
-ATOM   1148 H2'' DA  1  35      -5.093   4.603  39.546  1.00  0.00           H  
-ATOM   1149  O3' DA  1  35      -5.839   6.444  40.867  1.00  0.00           O  
-ATOM   1150  P   DA  1  36      -5.792   6.854  39.321  1.00  0.00           P  
-ATOM   1151  OP1 DA  1  36      -6.090   8.297  39.180  1.00  0.00           O  
-ATOM   1152  OP2 DA  1  36      -6.654   5.939  38.539  1.00  0.00           O  
-ATOM   1153  O5' DA  1  36      -4.255   6.582  38.968  1.00  0.00           O  
-ATOM   1154  C5' DA  1  36      -3.246   6.924  39.936  1.00  0.00           C  
-ATOM   1155  H5' DA  1  36      -3.073   6.103  40.632  1.00  0.00           H  
-ATOM   1156 H5'' DA  1  36      -3.595   7.798  40.485  1.00  0.00           H  
-ATOM   1157  C4' DA  1  36      -1.946   7.263  39.233  1.00  0.00           C  
-ATOM   1158  H4' DA  1  36      -1.256   7.809  39.877  1.00  0.00           H  
-ATOM   1159  O4' DA  1  36      -1.305   6.011  39.003  1.00  0.00           O  
-ATOM   1160  C1' DA  1  36      -1.268   5.671  37.632  1.00  0.00           C  
-ATOM   1161  H1' DA  1  36      -0.263   5.619  37.214  1.00  0.00           H  
-ATOM   1162  N9  DA  1  36      -1.738   4.260  37.550  1.00  0.00           N  
-ATOM   1163  C8  DA  1  36      -3.025   3.773  37.565  1.00  0.00           C  
-ATOM   1164  H8  DA  1  36      -3.861   4.457  37.597  1.00  0.00           H  
-ATOM   1165  N7  DA  1  36      -3.100   2.481  37.476  1.00  0.00           N  
-ATOM   1166  C5  DA  1  36      -1.777   2.073  37.397  1.00  0.00           C  
-ATOM   1167  C6  DA  1  36      -1.181   0.806  37.285  1.00  0.00           C  
-ATOM   1168  N6  DA  1  36      -1.880  -0.338  37.231  1.00  0.00           N  
-ATOM   1169  H61 DA  1  36      -1.397  -1.221  37.150  1.00  0.00           H  
-ATOM   1170  H62 DA  1  36      -2.889  -0.316  37.271  1.00  0.00           H  
-ATOM   1171  N1  DA  1  36       0.162   0.756  37.231  1.00  0.00           N  
-ATOM   1172  C2  DA  1  36       0.850   1.895  37.285  1.00  0.00           C  
-ATOM   1173  H2  DA  1  36       1.929   1.877  37.242  1.00  0.00           H  
-ATOM   1174  N3  DA  1  36       0.407   3.129  37.389  1.00  0.00           N  
-ATOM   1175  C4  DA  1  36      -0.941   3.150  37.442  1.00  0.00           C  
-ATOM   1176  C3' DA  1  36      -2.084   7.888  37.845  1.00  0.00           C  
-ATOM   1177  H3' DA  1  36      -2.978   8.501  37.734  1.00  0.00           H  
-ATOM   1178  C2' DA  1  36      -2.188   6.666  36.933  1.00  0.00           C  
-ATOM   1179  H2' DA  1  36      -3.169   6.649  36.458  1.00  0.00           H  
-ATOM   1180 H2'' DA  1  36      -1.415   6.717  36.167  1.00  0.00           H  
-ATOM   1181  O3' DA  1  36      -0.936   8.645  37.487  1.00  0.00           O  
-ATOM   1182  P   DA  1  37      -0.657   8.949  35.941  1.00  0.00           P  
-ATOM   1183  OP1 DA  1  37      -0.050  10.292  35.800  1.00  0.00           O  
-ATOM   1184  OP2 DA  1  37      -1.892   8.716  35.159  1.00  0.00           O  
-ATOM   1185  O5' DA  1  37       0.427   7.826  35.588  1.00  0.00           O  
-ATOM   1186  C5' DA  1  37       1.443   7.510  36.556  1.00  0.00           C  
-ATOM   1187  H5' DA  1  37       1.100   6.745  37.253  1.00  0.00           H  
-ATOM   1188 H5'' DA  1  37       1.674   8.423  37.105  1.00  0.00           H  
-ATOM   1189  C4' DA  1  37       2.695   7.020  35.853  1.00  0.00           C  
-ATOM   1190  H4' DA  1  37       3.574   7.056  36.496  1.00  0.00           H  
-ATOM   1191  O4' DA  1  37       2.477   5.630  35.623  1.00  0.00           O  
-ATOM   1192  C1' DA  1  37       2.308   5.333  34.252  1.00  0.00           C  
-ATOM   1193  H1' DA  1  37       3.091   4.700  33.835  1.00  0.00           H  
-ATOM   1194  N9  DA  1  37       1.098   4.468  34.170  1.00  0.00           N  
-ATOM   1195  C8  DA  1  37      -0.229   4.831  34.185  1.00  0.00           C  
-ATOM   1196  H8  DA  1  37      -0.503   5.875  34.217  1.00  0.00           H  
-ATOM   1197  N7  DA  1  37      -1.050   3.830  34.096  1.00  0.00           N  
-ATOM   1198  C5  DA  1  37      -0.219   2.721  34.017  1.00  0.00           C  
-ATOM   1199  C6  DA  1  37      -0.482   1.346  33.905  1.00  0.00           C  
-ATOM   1200  N6  DA  1  37      -1.719   0.832  33.851  1.00  0.00           N  
-ATOM   1201  H61 DA  1  37      -1.848  -0.166  33.770  1.00  0.00           H  
-ATOM   1202  H62 DA  1  37      -2.522   1.443  33.891  1.00  0.00           H  
-ATOM   1203  N1  DA  1  37       0.575   0.516  33.851  1.00  0.00           N  
-ATOM   1204  C2  DA  1  37       1.802   1.033  33.905  1.00  0.00           C  
-ATOM   1205  H2  DA  1  37       2.665   0.385  33.862  1.00  0.00           H  
-ATOM   1206  N3  DA  1  37       2.168   2.292  34.009  1.00  0.00           N  
-ATOM   1207  C4  DA  1  37       1.091   3.102  34.062  1.00  0.00           C  
-ATOM   1208  C3' DA  1  37       2.950   7.607  34.465  1.00  0.00           C  
-ATOM   1209  H3' DA  1  37       2.586   8.629  34.354  1.00  0.00           H  
-ATOM   1210  C2' DA  1  37       2.148   6.679  33.553  1.00  0.00           C  
-ATOM   1211  H2' DA  1  37       1.344   7.241  33.078  1.00  0.00           H  
-ATOM   1212 H2'' DA  1  37       2.804   6.267  32.786  1.00  0.00           H  
-ATOM   1213  O3' DA  1  37       4.324   7.545  34.107  1.00  0.00           O  
-ATOM   1214  P   DT  1  38       4.728   7.626  32.561  1.00  0.00           P  
-ATOM   1215  OP1 DT  1  38       6.009   8.356  32.420  1.00  0.00           O  
-ATOM   1216  OP2 DT  1  38       3.592   8.164  31.779  1.00  0.00           O  
-ATOM   1217  O5' DT  1  38       4.945   6.081  32.208  1.00  0.00           O  
-ATOM   1218  C5' DT  1  38       5.582   5.227  33.176  1.00  0.00           C  
-ATOM   1219  H5' DT  1  38       4.855   4.809  33.872  1.00  0.00           H  
-ATOM   1220 H5'' DT  1  38       6.306   5.829  33.725  1.00  0.00           H  
-ATOM   1221  C4' DT  1  38       6.306   4.095  32.473  1.00  0.00           C  
-ATOM   1222  H4' DT  1  38       7.038   3.607  33.116  1.00  0.00           H  
-ATOM   1223  O4' DT  1  38       5.313   3.099  32.243  1.00  0.00           O  
-ATOM   1224  C1' DT  1  38       5.002   2.958  30.872  1.00  0.00           C  
-ATOM   1225  H1' DT  1  38       5.263   1.978  30.471  1.00  0.00           H  
-ATOM   1226  N1  DT  1  38       3.515   2.969  30.790  1.00  0.00           N  
-ATOM   1227  C6  DT  1  38       2.818   4.148  30.820  1.00  0.00           C  
-ATOM   1228  H6  DT  1  38       3.350   5.087  30.859  1.00  0.00           H  
-ATOM   1229  C5  DT  1  38       1.477   4.168  30.747  1.00  0.00           C  
-ATOM   1230  C7  DT  1  38       0.704   5.454  30.778  1.00  0.00           C  
-ATOM   1231  H71 DT  1  38       1.005   6.080  29.938  1.00  0.00           H  
-ATOM   1232  H72 DT  1  38      -0.362   5.239  30.707  1.00  0.00           H  
-ATOM   1233  H73 DT  1  38       0.907   5.978  31.712  1.00  0.00           H  
-ATOM   1234  C4  DT  1  38       0.726   2.941  30.634  1.00  0.00           C  
-ATOM   1235  O4  DT  1  38      -0.502   2.859  30.561  1.00  0.00           O  
-ATOM   1236  N3  DT  1  38       1.506   1.802  30.611  1.00  0.00           N  
-ATOM   1237  H3  DT  1  38       0.984   0.849  30.525  1.00  0.00           H  
-ATOM   1238  C2  DT  1  38       2.884   1.752  30.685  1.00  0.00           C  
-ATOM   1239  O2  DT  1  38       3.489   0.694  30.657  1.00  0.00           O  
-ATOM   1240  C3' DT  1  38       6.858   4.420  31.085  1.00  0.00           C  
-ATOM   1241  H3' DT  1  38       7.164   5.460  30.974  1.00  0.00           H  
-ATOM   1242  C2' DT  1  38       5.664   4.141  30.173  1.00  0.00           C  
-ATOM   1243  H2' DT  1  38       5.344   5.069  29.698  1.00  0.00           H  
-ATOM   1244 H2'' DT  1  38       5.952   3.422  29.406  1.00  0.00           H  
-ATOM   1245  O3' DT  1  38       7.933   3.562  30.727  1.00  0.00           O  
-ATOM   1246  P   DT  1  39       8.308   3.390  29.181  1.00  0.00           P  
-ATOM   1247  OP1 DT  1  39       9.773   3.228  29.040  1.00  0.00           O  
-ATOM   1248  OP2 DT  1  39       7.705   4.493  28.399  1.00  0.00           O  
-ATOM   1249  O5' DT  1  39       7.575   2.013  28.828  1.00  0.00           O  
-ATOM   1250  C5' DT  1  39       7.588   0.948  29.796  1.00  0.00           C  
-ATOM   1251  H5' DT  1  39       6.754   1.037  30.492  1.00  0.00           H  
-ATOM   1252 H5'' DT  1  39       8.528   1.010  30.345  1.00  0.00           H  
-ATOM   1253  C4' DT  1  39       7.509  -0.394  29.093  1.00  0.00           C  
-ATOM   1254  H4' DT  1  39       7.815  -1.219  29.736  1.00  0.00           H  
-ATOM   1255  O4' DT  1  39       6.120  -0.616  28.863  1.00  0.00           O  
-ATOM   1256  C1' DT  1  39       5.785  -0.547  27.492  1.00  0.00           C  
-ATOM   1257  H1' DT  1  39       5.420  -1.493  27.091  1.00  0.00           H  
-ATOM   1258  N1  DT  1  39       4.589   0.336  27.410  1.00  0.00           N  
-ATOM   1259  C6  DT  1  39       4.718   1.700  27.440  1.00  0.00           C  
-ATOM   1260  H6  DT  1  39       5.700   2.147  27.479  1.00  0.00           H  
-ATOM   1261  C5  DT  1  39       3.645   2.504  27.367  1.00  0.00           C  
-ATOM   1262  C7  DT  1  39       3.776   3.998  27.398  1.00  0.00           C  
-ATOM   1263  H71 DT  1  39       4.388   4.327  26.558  1.00  0.00           H  
-ATOM   1264  H72 DT  1  39       2.787   4.451  27.327  1.00  0.00           H  
-ATOM   1265  H73 DT  1  39       4.248   4.303  28.332  1.00  0.00           H  
-ATOM   1266  C4  DT  1  39       2.316   1.952  27.254  1.00  0.00           C  
-ATOM   1267  O4  DT  1  39       1.274   2.608  27.181  1.00  0.00           O  
-ATOM   1268  N3  DT  1  39       2.278   0.573  27.231  1.00  0.00           N  
-ATOM   1269  H3  DT  1  39       1.295   0.109  27.145  1.00  0.00           H  
-ATOM   1270  C2  DT  1  39       3.364  -0.278  27.305  1.00  0.00           C  
-ATOM   1271  O2  DT  1  39       3.230  -1.489  27.277  1.00  0.00           O  
-ATOM   1272  C3' DT  1  39       8.146  -0.455  27.705  1.00  0.00           C  
-ATOM   1273  H3' DT  1  39       9.005   0.207  27.595  1.00  0.00           H  
-ATOM   1274  C2' DT  1  39       7.016   0.021  26.793  1.00  0.00           C  
-ATOM   1275  H2' DT  1  39       7.302   0.959  26.318  1.00  0.00           H  
-ATOM   1276 H2'' DT  1  39       6.826  -0.730  26.026  1.00  0.00           H  
-ATOM   1277  O3' DT  1  39       8.512  -1.781  27.347  1.00  0.00           O  
-ATOM   1278  P   DT  1  40       8.714  -2.140  25.801  1.00  0.00           P  
-ATOM   1279  OP1 DT  1  40       9.804  -3.133  25.660  1.00  0.00           O  
-ATOM   1280  OP2 DT  1  40       8.874  -0.894  25.019  1.00  0.00           O  
-ATOM   1281  O5' DT  1  40       7.312  -2.824  25.448  1.00  0.00           O  
-ATOM   1282  C5' DT  1  40       6.696  -3.693  26.416  1.00  0.00           C  
-ATOM   1283  H5' DT  1  40       6.074  -3.130  27.111  1.00  0.00           H  
-ATOM   1284 H5'' DT  1  40       7.492  -4.195  26.966  1.00  0.00           H  
-ATOM   1285  C4' DT  1  40       5.843  -4.732  25.713  1.00  0.00           C  
-ATOM   1286  H4' DT  1  40       5.606  -5.579  26.357  1.00  0.00           H  
-ATOM   1287  O4' DT  1  40       4.589  -4.096  25.483  1.00  0.00           O  
-ATOM   1288  C1' DT  1  40       4.359  -3.843  24.112  1.00  0.00           C  
-ATOM   1289  H1' DT  1  40       3.508  -4.393  23.711  1.00  0.00           H  
-ATOM   1290  N1  DT  1  40       3.910  -2.425  24.030  1.00  0.00           N  
-ATOM   1291  C6  DT  1  40       4.816  -1.398  24.060  1.00  0.00           C  
-ATOM   1292  H6  DT  1  40       5.874  -1.613  24.099  1.00  0.00           H  
-ATOM   1293  C5  DT  1  40       4.420  -0.117  23.987  1.00  0.00           C  
-ATOM   1294  C7  DT  1  40       5.404   1.015  24.018  1.00  0.00           C  
-ATOM   1295  H71 DT  1  40       6.092   0.922  23.178  1.00  0.00           H  
-ATOM   1296  H72 DT  1  40       4.871   1.963  23.947  1.00  0.00           H  
-ATOM   1297  H73 DT  1  40       5.965   0.984  24.952  1.00  0.00           H  
-ATOM   1298  C4  DT  1  40       3.021   0.218  23.874  1.00  0.00           C  
-ATOM   1299  O4  DT  1  40       2.564   1.361  23.801  1.00  0.00           O  
-ATOM   1300  N3  DT  1  40       2.180  -0.876  23.851  1.00  0.00           N  
-ATOM   1301  H3  DT  1  40       1.112  -0.674  23.765  1.00  0.00           H  
-ATOM   1302  C2  DT  1  40       2.558  -2.202  23.925  1.00  0.00           C  
-ATOM   1303  O2  DT  1  40       1.738  -3.103  23.897  1.00  0.00           O  
-ATOM   1304  C3' DT  1  40       6.323  -5.157  24.325  1.00  0.00           C  
-ATOM   1305  H3' DT  1  40       7.407  -5.127  24.214  1.00  0.00           H  
-ATOM   1306  C2' DT  1  40       5.688  -4.107  23.413  1.00  0.00           C  
-ATOM   1307  H2' DT  1  40       6.471  -3.516  22.938  1.00  0.00           H  
-ATOM   1308 H2'' DT  1  40       5.093  -4.603  22.646  1.00  0.00           H  
-ATOM   1309  O3' DT  1  40       5.839  -6.444  23.967  1.00  0.00           O  
-ATOM   1310  P   DT  1  41       5.792  -6.854  22.421  1.00  0.00           P  
-ATOM   1311  OP1 DT  1  41       6.090  -8.297  22.280  1.00  0.00           O  
-ATOM   1312  OP2 DT  1  41       6.654  -5.939  21.639  1.00  0.00           O  
-ATOM   1313  O5' DT  1  41       4.255  -6.582  22.068  1.00  0.00           O  
-ATOM   1314  C5' DT  1  41       3.246  -6.924  23.036  1.00  0.00           C  
-ATOM   1315  H5' DT  1  41       3.073  -6.103  23.732  1.00  0.00           H  
-ATOM   1316 H5'' DT  1  41       3.595  -7.798  23.585  1.00  0.00           H  
-ATOM   1317  C4' DT  1  41       1.946  -7.263  22.333  1.00  0.00           C  
-ATOM   1318  H4' DT  1  41       1.256  -7.809  22.977  1.00  0.00           H  
-ATOM   1319  O4' DT  1  41       1.305  -6.011  22.103  1.00  0.00           O  
-ATOM   1320  C1' DT  1  41       1.268  -5.671  20.732  1.00  0.00           C  
-ATOM   1321  H1' DT  1  41       0.256  -5.616  20.331  1.00  0.00           H  
-ATOM   1322  N1  DT  1  41       1.738  -4.260  20.650  1.00  0.00           N  
-ATOM   1323  C6  DT  1  41       3.074  -3.962  20.680  1.00  0.00           C  
-ATOM   1324  H6  DT  1  41       3.803  -4.758  20.719  1.00  0.00           H  
-ATOM   1325  C5  DT  1  41       3.508  -2.693  20.607  1.00  0.00           C  
-ATOM   1326  C7  DT  1  41       4.969  -2.355  20.638  1.00  0.00           C  
-ATOM   1327  H71 DT  1  41       5.471  -2.835  19.798  1.00  0.00           H  
-ATOM   1328  H72 DT  1  41       5.094  -1.275  20.567  1.00  0.00           H  
-ATOM   1329  H73 DT  1  41       5.405  -2.710  21.572  1.00  0.00           H  
-ATOM   1330  C4  DT  1  41       2.572  -1.599  20.494  1.00  0.00           C  
-ATOM   1331  O4  DT  1  41       2.874  -0.406  20.421  1.00  0.00           O  
-ATOM   1332  N3  DT  1  41       1.249  -1.990  20.471  1.00  0.00           N  
-ATOM   1333  H3  DT  1  41       0.504  -1.199  20.385  1.00  0.00           H  
-ATOM   1334  C2  DT  1  41       0.775  -3.285  20.545  1.00  0.00           C  
-ATOM   1335  O2  DT  1  41      -0.418  -3.532  20.517  1.00  0.00           O  
-ATOM   1336  C3' DT  1  41       2.084  -7.888  20.945  1.00  0.00           C  
-ATOM   1337  H3' DT  1  41       2.978  -8.501  20.834  1.00  0.00           H  
-ATOM   1338  C2' DT  1  41       2.188  -6.666  20.033  1.00  0.00           C  
-ATOM   1339  H2' DT  1  41       3.169  -6.649  19.558  1.00  0.00           H  
-ATOM   1340 H2'' DT  1  41       1.415  -6.717  19.267  1.00  0.00           H  
-ATOM   1341  O3' DT  1  41       0.936  -8.645  20.587  1.00  0.00           O  
-ATOM   1342  P   DT  1  42       0.657  -8.949  19.041  1.00  0.00           P  
-ATOM   1343  OP1 DT  1  42       0.050 -10.292  18.900  1.00  0.00           O  
-ATOM   1344  OP2 DT  1  42       1.892  -8.716  18.259  1.00  0.00           O  
-ATOM   1345  O5' DT  1  42      -0.427  -7.826  18.688  1.00  0.00           O  
-ATOM   1346  C5' DT  1  42      -1.443  -7.510  19.656  1.00  0.00           C  
-ATOM   1347  H5' DT  1  42      -1.100  -6.745  20.353  1.00  0.00           H  
-ATOM   1348 H5'' DT  1  42      -1.674  -8.423  20.205  1.00  0.00           H  
-ATOM   1349  C4' DT  1  42      -2.695  -7.020  18.953  1.00  0.00           C  
-ATOM   1350  H4' DT  1  42      -3.574  -7.056  19.596  1.00  0.00           H  
-ATOM   1351  O4' DT  1  42      -2.477  -5.630  18.723  1.00  0.00           O  
-ATOM   1352  C1' DT  1  42      -2.308  -5.333  17.352  1.00  0.00           C  
-ATOM   1353  H1' DT  1  42      -3.094  -4.693  16.951  1.00  0.00           H  
-ATOM   1354  N1  DT  1  42      -1.098  -4.468  17.270  1.00  0.00           N  
-ATOM   1355  C6  DT  1  42       0.158  -5.012  17.300  1.00  0.00           C  
-ATOM   1356  H6  DT  1  42       0.280  -6.084  17.339  1.00  0.00           H  
-ATOM   1357  C5  DT  1  42       1.255  -4.240  17.227  1.00  0.00           C  
-ATOM   1358  C7  DT  1  42       2.636  -4.826  17.258  1.00  0.00           C  
-ATOM   1359  H71 DT  1  42       2.760  -5.509  16.418  1.00  0.00           H  
-ATOM   1360  H72 DT  1  42       3.373  -4.026  17.187  1.00  0.00           H  
-ATOM   1361  H73 DT  1  42       2.780  -5.369  18.192  1.00  0.00           H  
-ATOM   1362  C4  DT  1  42       1.141  -2.806  17.114  1.00  0.00           C  
-ATOM   1363  O4  DT  1  42       2.087  -2.018  17.041  1.00  0.00           O  
-ATOM   1364  N3  DT  1  42      -0.159  -2.344  17.091  1.00  0.00           N  
-ATOM   1365  H3  DT  1  42      -0.296  -1.266  17.005  1.00  0.00           H  
-ATOM   1366  C2  DT  1  42      -1.304  -3.113  17.165  1.00  0.00           C  
-ATOM   1367  O2  DT  1  42      -2.414  -2.612  17.137  1.00  0.00           O  
-ATOM   1368  C3' DT  1  42      -2.950  -7.607  17.565  1.00  0.00           C  
-ATOM   1369  H3' DT  1  42      -2.586  -8.629  17.454  1.00  0.00           H  
-ATOM   1370  C2' DT  1  42      -2.148  -6.679  16.653  1.00  0.00           C  
-ATOM   1371  H2' DT  1  42      -1.344  -7.241  16.178  1.00  0.00           H  
-ATOM   1372 H2'' DT  1  42      -2.804  -6.267  15.886  1.00  0.00           H  
-ATOM   1373  O3' DT  1  42      -4.324  -7.545  17.207  1.00  0.00           O  
-ATOM   1374  P   DT  1  43      -4.728  -7.626  15.661  1.00  0.00           P  
-ATOM   1375  OP1 DT  1  43      -6.009  -8.356  15.520  1.00  0.00           O  
-ATOM   1376  OP2 DT  1  43      -3.592  -8.164  14.879  1.00  0.00           O  
-ATOM   1377  O5' DT  1  43      -4.945  -6.081  15.308  1.00  0.00           O  
-ATOM   1378  C5' DT  1  43      -5.582  -5.227  16.276  1.00  0.00           C  
-ATOM   1379  H5' DT  1  43      -4.855  -4.809  16.972  1.00  0.00           H  
-ATOM   1380 H5'' DT  1  43      -6.306  -5.829  16.825  1.00  0.00           H  
-ATOM   1381  C4' DT  1  43      -6.306  -4.095  15.573  1.00  0.00           C  
-ATOM   1382  H4' DT  1  43      -7.038  -3.607  16.216  1.00  0.00           H  
-ATOM   1383  O4' DT  1  43      -5.313  -3.099  15.343  1.00  0.00           O  
-ATOM   1384  C1' DT  1  43      -5.002  -2.958  13.972  1.00  0.00           C  
-ATOM   1385  H1' DT  1  43      -5.263  -1.978  13.571  1.00  0.00           H  
-ATOM   1386  N1  DT  1  43      -3.515  -2.969  13.890  1.00  0.00           N  
-ATOM   1387  C6  DT  1  43      -2.818  -4.148  13.920  1.00  0.00           C  
-ATOM   1388  H6  DT  1  43      -3.350  -5.087  13.959  1.00  0.00           H  
-ATOM   1389  C5  DT  1  43      -1.477  -4.168  13.847  1.00  0.00           C  
-ATOM   1390  C7  DT  1  43      -0.704  -5.454  13.878  1.00  0.00           C  
-ATOM   1391  H71 DT  1  43      -1.005  -6.080  13.038  1.00  0.00           H  
-ATOM   1392  H72 DT  1  43       0.362  -5.239  13.807  1.00  0.00           H  
-ATOM   1393  H73 DT  1  43      -0.907  -5.978  14.812  1.00  0.00           H  
-ATOM   1394  C4  DT  1  43      -0.726  -2.941  13.734  1.00  0.00           C  
-ATOM   1395  O4  DT  1  43       0.502  -2.859  13.661  1.00  0.00           O  
-ATOM   1396  N3  DT  1  43      -1.506  -1.802  13.711  1.00  0.00           N  
-ATOM   1397  H3  DT  1  43      -0.984  -0.849  13.625  1.00  0.00           H  
-ATOM   1398  C2  DT  1  43      -2.884  -1.752  13.785  1.00  0.00           C  
-ATOM   1399  O2  DT  1  43      -3.489  -0.694  13.757  1.00  0.00           O  
-ATOM   1400  C3' DT  1  43      -6.858  -4.420  14.185  1.00  0.00           C  
-ATOM   1401  H3' DT  1  43      -7.164  -5.460  14.074  1.00  0.00           H  
-ATOM   1402  C2' DT  1  43      -5.664  -4.141  13.273  1.00  0.00           C  
-ATOM   1403  H2' DT  1  43      -5.344  -5.069  12.798  1.00  0.00           H  
-ATOM   1404 H2'' DT  1  43      -5.952  -3.422  12.506  1.00  0.00           H  
-ATOM   1405  O3' DT  1  43      -7.933  -3.562  13.827  1.00  0.00           O  
-ATOM   1406  P   DT  1  44      -8.308  -3.390  12.281  1.00  0.00           P  
-ATOM   1407  OP1 DT  1  44      -9.773  -3.228  12.140  1.00  0.00           O  
-ATOM   1408  OP2 DT  1  44      -7.705  -4.493  11.499  1.00  0.00           O  
-ATOM   1409  O5' DT  1  44      -7.575  -2.013  11.928  1.00  0.00           O  
-ATOM   1410  C5' DT  1  44      -7.588  -0.948  12.896  1.00  0.00           C  
-ATOM   1411  H5' DT  1  44      -6.754  -1.037  13.592  1.00  0.00           H  
-ATOM   1412 H5'' DT  1  44      -8.528  -1.010  13.445  1.00  0.00           H  
-ATOM   1413  C4' DT  1  44      -7.509   0.394  12.193  1.00  0.00           C  
-ATOM   1414  H4' DT  1  44      -7.815   1.219  12.836  1.00  0.00           H  
-ATOM   1415  O4' DT  1  44      -6.120   0.616  11.963  1.00  0.00           O  
-ATOM   1416  C1' DT  1  44      -5.785   0.547  10.592  1.00  0.00           C  
-ATOM   1417  H1' DT  1  44      -5.420   1.493  10.191  1.00  0.00           H  
-ATOM   1418  N1  DT  1  44      -4.589  -0.336  10.510  1.00  0.00           N  
-ATOM   1419  C6  DT  1  44      -4.718  -1.700  10.540  1.00  0.00           C  
-ATOM   1420  H6  DT  1  44      -5.700  -2.147  10.579  1.00  0.00           H  
-ATOM   1421  C5  DT  1  44      -3.645  -2.504  10.467  1.00  0.00           C  
-ATOM   1422  C7  DT  1  44      -3.776  -3.998  10.498  1.00  0.00           C  
-ATOM   1423  H71 DT  1  44      -4.388  -4.327   9.658  1.00  0.00           H  
-ATOM   1424  H72 DT  1  44      -2.787  -4.451  10.427  1.00  0.00           H  
-ATOM   1425  H73 DT  1  44      -4.248  -4.303  11.432  1.00  0.00           H  
-ATOM   1426  C4  DT  1  44      -2.316  -1.952  10.354  1.00  0.00           C  
-ATOM   1427  O4  DT  1  44      -1.274  -2.608  10.281  1.00  0.00           O  
-ATOM   1428  N3  DT  1  44      -2.278  -0.573  10.331  1.00  0.00           N  
-ATOM   1429  H3  DT  1  44      -1.295  -0.109  10.245  1.00  0.00           H  
-ATOM   1430  C2  DT  1  44      -3.364   0.278  10.405  1.00  0.00           C  
-ATOM   1431  O2  DT  1  44      -3.230   1.489  10.377  1.00  0.00           O  
-ATOM   1432  C3' DT  1  44      -8.146   0.455  10.805  1.00  0.00           C  
-ATOM   1433  H3' DT  1  44      -9.005  -0.207  10.695  1.00  0.00           H  
-ATOM   1434  C2' DT  1  44      -7.016  -0.021   9.893  1.00  0.00           C  
-ATOM   1435  H2' DT  1  44      -7.302  -0.959   9.418  1.00  0.00           H  
-ATOM   1436 H2'' DT  1  44      -6.826   0.730   9.126  1.00  0.00           H  
-ATOM   1437  O3' DT  1  44      -8.512   1.781  10.447  1.00  0.00           O  
-ATOM   1438  P   DT  1  45      -8.714   2.140   8.901  1.00  0.00           P  
-ATOM   1439  OP1 DT  1  45      -9.804   3.133   8.760  1.00  0.00           O  
-ATOM   1440  OP2 DT  1  45      -8.874   0.894   8.119  1.00  0.00           O  
-ATOM   1441  O5' DT  1  45      -7.312   2.824   8.548  1.00  0.00           O  
-ATOM   1442  C5' DT  1  45      -6.696   3.693   9.516  1.00  0.00           C  
-ATOM   1443  H5' DT  1  45      -6.074   3.130  10.211  1.00  0.00           H  
-ATOM   1444 H5'' DT  1  45      -7.492   4.195  10.066  1.00  0.00           H  
-ATOM   1445  C4' DT  1  45      -5.843   4.732   8.813  1.00  0.00           C  
-ATOM   1446  H4' DT  1  45      -5.606   5.579   9.457  1.00  0.00           H  
-ATOM   1447  O4' DT  1  45      -4.589   4.096   8.583  1.00  0.00           O  
-ATOM   1448  C1' DT  1  45      -4.359   3.843   7.212  1.00  0.00           C  
-ATOM   1449  H1' DT  1  45      -3.508   4.393   6.811  1.00  0.00           H  
-ATOM   1450  N1  DT  1  45      -3.910   2.425   7.130  1.00  0.00           N  
-ATOM   1451  C6  DT  1  45      -4.816   1.398   7.160  1.00  0.00           C  
-ATOM   1452  H6  DT  1  45      -5.874   1.613   7.199  1.00  0.00           H  
-ATOM   1453  C5  DT  1  45      -4.420   0.117   7.087  1.00  0.00           C  
-ATOM   1454  C7  DT  1  45      -5.404  -1.015   7.118  1.00  0.00           C  
-ATOM   1455  H71 DT  1  45      -6.092  -0.922   6.278  1.00  0.00           H  
-ATOM   1456  H72 DT  1  45      -4.871  -1.963   7.047  1.00  0.00           H  
-ATOM   1457  H73 DT  1  45      -5.965  -0.984   8.052  1.00  0.00           H  
-ATOM   1458  C4  DT  1  45      -3.021  -0.218   6.974  1.00  0.00           C  
-ATOM   1459  O4  DT  1  45      -2.564  -1.361   6.901  1.00  0.00           O  
-ATOM   1460  N3  DT  1  45      -2.180   0.876   6.951  1.00  0.00           N  
-ATOM   1461  H3  DT  1  45      -1.112   0.674   6.865  1.00  0.00           H  
-ATOM   1462  C2  DT  1  45      -2.558   2.202   7.025  1.00  0.00           C  
-ATOM   1463  O2  DT  1  45      -1.738   3.103   6.997  1.00  0.00           O  
-ATOM   1464  C3' DT  1  45      -6.323   5.157   7.425  1.00  0.00           C  
-ATOM   1465  H3' DT  1  45      -7.407   5.127   7.314  1.00  0.00           H  
-ATOM   1466  C2' DT  1  45      -5.688   4.107   6.513  1.00  0.00           C  
-ATOM   1467  H2' DT  1  45      -6.471   3.516   6.038  1.00  0.00           H  
-ATOM   1468 H2'' DT  1  45      -5.093   4.603   5.746  1.00  0.00           H  
-ATOM   1469  O3' DT  1  45      -5.839   6.444   7.067  1.00  0.00           O  
-ATOM   1470  P   DT  1  46      -5.792   6.854   5.521  1.00  0.00           P  
-ATOM   1471  OP1 DT  1  46      -6.090   8.297   5.380  1.00  0.00           O  
-ATOM   1472  OP2 DT  1  46      -6.654   5.939   4.739  1.00  0.00           O  
-ATOM   1473  O5' DT  1  46      -4.255   6.582   5.168  1.00  0.00           O  
-ATOM   1474  C5' DT  1  46      -3.246   6.924   6.136  1.00  0.00           C  
-ATOM   1475  H5' DT  1  46      -3.073   6.103   6.832  1.00  0.00           H  
-ATOM   1476 H5'' DT  1  46      -3.595   7.798   6.685  1.00  0.00           H  
-ATOM   1477  C4' DT  1  46      -1.946   7.263   5.433  1.00  0.00           C  
-ATOM   1478  H4' DT  1  46      -1.256   7.809   6.077  1.00  0.00           H  
-ATOM   1479  O4' DT  1  46      -1.305   6.011   5.203  1.00  0.00           O  
-ATOM   1480  C1' DT  1  46      -1.268   5.671   3.832  1.00  0.00           C  
-ATOM   1481  H1' DT  1  46      -0.256   5.616   3.431  1.00  0.00           H  
-ATOM   1482  N1  DT  1  46      -1.738   4.260   3.750  1.00  0.00           N  
-ATOM   1483  C6  DT  1  46      -3.074   3.962   3.780  1.00  0.00           C  
-ATOM   1484  H6  DT  1  46      -3.803   4.758   3.819  1.00  0.00           H  
-ATOM   1485  C5  DT  1  46      -3.508   2.693   3.707  1.00  0.00           C  
-ATOM   1486  C7  DT  1  46      -4.969   2.355   3.738  1.00  0.00           C  
-ATOM   1487  H71 DT  1  46      -5.471   2.835   2.898  1.00  0.00           H  
-ATOM   1488  H72 DT  1  46      -5.094   1.275   3.667  1.00  0.00           H  
-ATOM   1489  H73 DT  1  46      -5.405   2.710   4.672  1.00  0.00           H  
-ATOM   1490  C4  DT  1  46      -2.572   1.599   3.594  1.00  0.00           C  
-ATOM   1491  O4  DT  1  46      -2.874   0.406   3.521  1.00  0.00           O  
-ATOM   1492  N3  DT  1  46      -1.249   1.990   3.571  1.00  0.00           N  
-ATOM   1493  H3  DT  1  46      -0.504   1.199   3.485  1.00  0.00           H  
-ATOM   1494  C2  DT  1  46      -0.775   3.285   3.645  1.00  0.00           C  
-ATOM   1495  O2  DT  1  46       0.418   3.532   3.617  1.00  0.00           O  
-ATOM   1496  C3' DT  1  46      -2.084   7.888   4.045  1.00  0.00           C  
-ATOM   1497  H3' DT  1  46      -2.978   8.501   3.934  1.00  0.00           H  
-ATOM   1498  C2' DT  1  46      -2.188   6.666   3.133  1.00  0.00           C  
-ATOM   1499  H2' DT  1  46      -3.169   6.649   2.658  1.00  0.00           H  
-ATOM   1500 H2'' DT  1  46      -1.415   6.717   2.367  1.00  0.00           H  
-ATOM   1501  O3' DT  1  46      -0.936   8.645   3.687  1.00  0.00           O  
-ATOM   1502  P   DT3 1  47      -0.657   8.949   2.141  1.00  0.00           P  
-ATOM   1503  OP1 DT3 1  47      -0.050  10.292   2.000  1.00  0.00           O  
-ATOM   1504  OP2 DT3 1  47      -1.892   8.716   1.359  1.00  0.00           O  
-ATOM   1505  O5' DT3 1  47       0.427   7.826   1.788  1.00  0.00           O  
-ATOM   1506  C5' DT3 1  47       1.443   7.510   2.756  1.00  0.00           C  
-ATOM   1507  H5' DT3 1  47       1.100   6.745   3.453  1.00  0.00           H  
-ATOM   1508 H5'' DT3 1  47       1.674   8.423   3.305  1.00  0.00           H  
-ATOM   1509  C4' DT3 1  47       2.695   7.020   2.053  1.00  0.00           C  
-ATOM   1510  H4' DT3 1  47       3.574   7.056   2.696  1.00  0.00           H  
-ATOM   1511  O4' DT3 1  47       2.477   5.630   1.823  1.00  0.00           O  
-ATOM   1512  C1' DT3 1  47       2.308   5.333   0.452  1.00  0.00           C  
-ATOM   1513  H1' DT3 1  47       3.094   4.693   0.051  1.00  0.00           H  
-ATOM   1514  N1  DT3 1  47       1.098   4.468   0.370  1.00  0.00           N  
-ATOM   1515  C6  DT3 1  47      -0.158   5.012   0.400  1.00  0.00           C  
-ATOM   1516  H6  DT3 1  47      -0.280   6.084   0.439  1.00  0.00           H  
-ATOM   1517  C5  DT3 1  47      -1.255   4.240   0.327  1.00  0.00           C  
-ATOM   1518  C7  DT3 1  47      -2.636   4.826   0.358  1.00  0.00           C  
-ATOM   1519  H71 DT3 1  47      -2.760   5.509  -0.482  1.00  0.00           H  
-ATOM   1520  H72 DT3 1  47      -3.373   4.026   0.287  1.00  0.00           H  
-ATOM   1521  H73 DT3 1  47      -2.780   5.369   1.292  1.00  0.00           H  
-ATOM   1522  C4  DT3 1  47      -1.141   2.806   0.214  1.00  0.00           C  
-ATOM   1523  O4  DT3 1  47      -2.087   2.018   0.141  1.00  0.00           O  
-ATOM   1524  N3  DT3 1  47       0.159   2.344   0.191  1.00  0.00           N  
-ATOM   1525  H3  DT3 1  47       0.296   1.266   0.105  1.00  0.00           H  
-ATOM   1526  C2  DT3 1  47       1.304   3.113   0.265  1.00  0.00           C  
-ATOM   1527  O2  DT3 1  47       2.414   2.612   0.237  1.00  0.00           O  
-ATOM   1528  C3' DT3 1  47       2.950   7.607   0.665  1.00  0.00           C  
-ATOM   1529  H3' DT3 1  47       2.586   8.629   0.554  1.00  0.00           H  
-ATOM   1530  C2' DT3 1  47       2.148   6.679  -0.247  1.00  0.00           C  
-ATOM   1531  H2' DT3 1  47       1.344   7.241  -0.722  1.00  0.00           H  
-ATOM   1532 H2'' DT3 1  47       2.804   6.267  -1.014  1.00  0.00           H  
-ATOM   1533  O3' DT3 1  47       4.324   7.545   0.307  1.00  0.00           O  
-ATOM   1534 HO3' DT3 1  47       4.534   7.903  -0.559  1.00  0.00           H  
-CONECT    1    2                                                      
-CONECT    2    1    3                                                 
-CONECT    3    2    5    6    4                                       
-CONECT    4    3                                                      
-CONECT    5    3                                                      
-CONECT    6    3    7    8   25                                       
-CONECT    7    6                                                      
-CONECT    8    6    9                                                 
-CONECT    9    8   10   11   27                                       
-CONECT   10    9                                                      
-CONECT   11    9   12   24                                            
-CONECT   12   11   13   14                                            
-CONECT   13   12                                                      
-CONECT   14   12   15                                                 
-CONECT   15   14   16   24                                            
-CONECT   16   17   15   20                                            
-CONECT   17   16   19   18                                            
-CONECT   18   17                                                      
-CONECT   19   17                                                      
-CONECT   20   21   16                                                 
-CONECT   21   20   22   23                                            
-CONECT   22   21                                                      
-CONECT   23   24   21                                                 
-CONECT   24   15   23   11                                            
-CONECT   25    6   26   27   30                                       
-CONECT   26   25                                                      
-CONECT   27   28    9   25   29                                       
-CONECT   28   27                                                      
-CONECT   29   27                                                      
-CONECT   30   25   31                                                 
-CONECT   31   32   33   30   34                                       
-CONECT   32   31                                                      
-CONECT   33   31                                                      
-CONECT   34   31   35                                                 
-CONECT   35   36   37   38   34                                       
-CONECT   36   35                                                      
-CONECT   37   35                                                      
-CONECT   38   35   39   57   40                                       
-CONECT   39   38                                                      
-CONECT   40   41   38                                                 
-CONECT   41   40   42   43   59                                       
-CONECT   42   41                                                      
-CONECT   43   56   41   44                                            
-CONECT   44   45   46   43                                            
-CONECT   45   44                                                      
-CONECT   46   44   47                                                 
-CONECT   47   56   46   48                                            
-CONECT   48   47   49   52                                            
-CONECT   49   51   48   50                                            
-CONECT   50   49                                                      
-CONECT   51   49                                                      
-CONECT   52   48   53                                                 
-CONECT   53   54   52   55                                            
-CONECT   54   53                                                      
-CONECT   55   56   53                                                 
-CONECT   56   47   55   43                                            
-CONECT   57   58   38   59   62                                       
-CONECT   58   57                                                      
-CONECT   59   61   41   57   60                                       
-CONECT   60   59                                                      
-CONECT   61   59                                                      
-CONECT   62   57   63                                                 
-CONECT   63   65   64   66   62                                       
-CONECT   64   63                                                      
-CONECT   65   63                                                      
-CONECT   66   67   63                                                 
-CONECT   67   66   68   69   70                                       
-CONECT   68   67                                                      
-CONECT   69   67                                                      
-CONECT   70   89   71   72   67                                       
-CONECT   71   70                                                      
-CONECT   72   70   73                                                 
-CONECT   73   91   72   74   75                                       
-CONECT   74   73                                                      
-CONECT   75   88   73   76                                            
-CONECT   76   75   77   78                                            
-CONECT   77   76                                                      
-CONECT   78   76   79                                                 
-CONECT   79   88   78   80                                            
-CONECT   80   79   81   84                                            
-CONECT   81   80   82   83                                            
-CONECT   82   81                                                      
-CONECT   83   81                                                      
-CONECT   84   80   85                                                 
-CONECT   85   86   87   84                                            
-CONECT   86   85                                                      
-CONECT   87   85   88                                                 
-CONECT   88   79   87   75                                            
-CONECT   89   70   90   91   94                                       
-CONECT   90   89                                                      
-CONECT   91   73   89   92   93                                       
-CONECT   92   91                                                      
-CONECT   93   91                                                      
-CONECT   94   89   95                                                 
-CONECT   95   94   96   97   98                                       
-CONECT   96   95                                                      
-CONECT   97   95                                                      
-CONECT   98   95   99                                                 
-CONECT   99  101   98  100  102                                       
-CONECT  100   99                                                      
-CONECT  101   99                                                      
-CONECT  102   99  103  104  121                                       
-CONECT  103  102                                                      
-CONECT  104  102  105                                                 
-CONECT  105  106  107  104  123                                       
-CONECT  106  105                                                      
-CONECT  107  105  108  120                                            
-CONECT  108  107  109  110                                            
-CONECT  109  108                                                      
-CONECT  110  111  108                                                 
-CONECT  111  110  120  112                                            
-CONECT  112  116  113  111                                            
-CONECT  113  112  114  115                                            
-CONECT  114  113                                                      
-CONECT  115  113                                                      
-CONECT  116  112  117                                                 
-CONECT  117  116  118  119                                            
-CONECT  118  117                                                      
-CONECT  119  117  120                                                 
-CONECT  120  111  119  107                                            
-CONECT  121  102  122  123  126                                       
-CONECT  122  121                                                      
-CONECT  123  105  121  124  125                                       
-CONECT  124  123                                                      
-CONECT  125  123                                                      
-CONECT  126  121  127                                                 
-CONECT  127  126  128  129  130                                       
-CONECT  128  127                                                      
-CONECT  129  127                                                      
-CONECT  130  127  131                                                 
-CONECT  131  130  132  133  134                                       
-CONECT  132  131                                                      
-CONECT  133  131                                                      
-CONECT  134  153  131  136  135                                       
-CONECT  135  134                                                      
-CONECT  136  134  137                                                 
-CONECT  137  138  139  155  136                                       
-CONECT  138  137                                                      
-CONECT  139  137  140  152                                            
-CONECT  140  139  141  142                                            
-CONECT  141  140                                                      
-CONECT  142  140  143                                                 
-CONECT  143  152  142  144                                            
-CONECT  144  145  143  148                                            
-CONECT  145  144  146  147                                            
-CONECT  146  145                                                      
-CONECT  147  145                                                      
-CONECT  148  149  144                                                 
-CONECT  149  148  150  151                                            
-CONECT  150  149                                                      
-CONECT  151  152  149                                                 
-CONECT  152  143  151  139                                            
-CONECT  153  134  155  154  158                                       
-CONECT  154  153                                                      
-CONECT  155  137  153  156  157                                       
-CONECT  156  155                                                      
-CONECT  157  155                                                      
-CONECT  158  153  159                                                 
-CONECT  159  158  160  161  162                                       
-CONECT  160  159                                                      
-CONECT  161  159                                                      
-CONECT  162  159  163                                                 
-CONECT  163  164  162  165  166                                       
-CONECT  164  163                                                      
-CONECT  165  163                                                      
-CONECT  166  163  167  168  185                                       
-CONECT  167  166                                                      
-CONECT  168  166  169                                                 
-CONECT  169  168  170  171  187                                       
-CONECT  170  169                                                      
-CONECT  171  169  172  184                                            
-CONECT  172  171  173  174                                            
-CONECT  173  172                                                      
-CONECT  174  172  175                                                 
-CONECT  175  174  176  184                                            
-CONECT  176  175  177  180                                            
-CONECT  177  176  178  179                                            
-CONECT  178  177                                                      
-CONECT  179  177                                                      
-CONECT  180  176  181                                                 
-CONECT  181  180  182  183                                            
-CONECT  182  181                                                      
-CONECT  183  184  181                                                 
-CONECT  184  175  183  171                                            
-CONECT  185  186  166  187  190                                       
-CONECT  186  185                                                      
-CONECT  187  169  185  188  189                                       
-CONECT  188  187                                                      
-CONECT  189  187                                                      
-CONECT  190  191  185                                                 
-CONECT  191  190  192  194  193                                       
-CONECT  192  191                                                      
-CONECT  193  191                                                      
-CONECT  194  191  195                                                 
-CONECT  195  194  196  197  198                                       
-CONECT  196  195                                                      
-CONECT  197  195                                                      
-CONECT  198  217  195  199  200                                       
-CONECT  199  198                                                      
-CONECT  200  198  201                                                 
-CONECT  201  219  200  202  203                                       
-CONECT  202  201                                                      
-CONECT  203  216  201  204                                            
-CONECT  204  203  205  206                                            
-CONECT  205  204                                                      
-CONECT  206  204  207                                                 
-CONECT  207  216  206  208                                            
-CONECT  208  212  207  209                                            
-CONECT  209  208  210  211                                            
-CONECT  210  209                                                      
-CONECT  211  209                                                      
-CONECT  212  208  213                                                 
-CONECT  213  214  215  212                                            
-CONECT  214  213                                                      
-CONECT  215  213  216                                                 
-CONECT  216  207  215  203                                            
-CONECT  217  198  218  219  222                                       
-CONECT  218  217                                                      
-CONECT  219  220  221  201  217                                       
-CONECT  220  219                                                      
-CONECT  221  219                                                      
-CONECT  222  217  223                                                 
-CONECT  223  224  222  225  226                                       
-CONECT  224  223                                                      
-CONECT  225  223                                                      
-CONECT  226  227  223                                                 
-CONECT  227  228  229  230  226                                       
-CONECT  228  227                                                      
-CONECT  229  227                                                      
-CONECT  230  227  231  232  249                                       
-CONECT  231  230                                                      
-CONECT  232  230  233                                                 
-CONECT  233  232  234  235  251                                       
-CONECT  234  233                                                      
-CONECT  235  233  236  248                                            
-CONECT  236  235  237  238                                            
-CONECT  237  236                                                      
-CONECT  238  236  239                                                 
-CONECT  239  238  240  248                                            
-CONECT  240  239  241  244                                            
-CONECT  241  240  242  243                                            
-CONECT  242  241                                                      
-CONECT  243  241                                                      
-CONECT  244  240  245                                                 
-CONECT  245  246  244  247                                            
-CONECT  246  245                                                      
-CONECT  247  245  248                                                 
-CONECT  248  239  247  235                                            
-CONECT  249  230  251  254  250                                       
-CONECT  250  249                                                      
-CONECT  251  233  249  252  253                                       
-CONECT  252  251                                                      
-CONECT  253  251                                                      
-CONECT  254  249  255                                                 
-CONECT  255  254  256  257  258                                       
-CONECT  256  255                                                      
-CONECT  257  255                                                      
-CONECT  258  255  259                                                 
-CONECT  259  258  260  261  262                                       
-CONECT  260  259                                                      
-CONECT  261  259                                                      
-CONECT  262  264  281  259  263                                       
-CONECT  263  262                                                      
-CONECT  264  262  265                                                 
-CONECT  265  264  267  283  266                                       
-CONECT  266  265                                                      
-CONECT  267  265  268  280                                            
-CONECT  268  267  270  269                                            
-CONECT  269  268                                                      
-CONECT  270  268  271                                                 
-CONECT  271  270  272  280                                            
-CONECT  272  271  276  273                                            
-CONECT  273  272  275  274                                            
-CONECT  274  273                                                      
-CONECT  275  273                                                      
-CONECT  276  272  277                                                 
-CONECT  277  276  278  279                                            
-CONECT  278  277                                                      
-CONECT  279  280  277                                                 
-CONECT  280  271  279  267                                            
-CONECT  281  262  282  283  286                                       
-CONECT  282  281                                                      
-CONECT  283  265  281  284  285                                       
-CONECT  284  283                                                      
-CONECT  285  283                                                      
-CONECT  286  281  287                                                 
-CONECT  287  288  289  286  290                                       
-CONECT  288  287                                                      
-CONECT  289  287                                                      
-CONECT  290  287  291                                                 
-CONECT  291  294  293  292  290                                       
-CONECT  292  291                                                      
-CONECT  293  291                                                      
-CONECT  294  291  313  295  296                                       
-CONECT  295  294                                                      
-CONECT  296  297  294                                                 
-CONECT  297  296  315  298  299                                       
-CONECT  298  297                                                      
-CONECT  299  312  297  300                                            
-CONECT  300  301  302  299                                            
-CONECT  301  300                                                      
-CONECT  302  300  303                                                 
-CONECT  303  304  312  302                                            
-CONECT  304  303  305  308                                            
-CONECT  305  304  307  306                                            
-CONECT  306  305                                                      
-CONECT  307  305                                                      
-CONECT  308  304  309                                                 
-CONECT  309  308  310  311                                            
-CONECT  310  309                                                      
-CONECT  311  309  312                                                 
-CONECT  312  303  311  299                                            
-CONECT  313  294  314  315  318                                       
-CONECT  314  313                                                      
-CONECT  315  297  313  316  317                                       
-CONECT  316  315                                                      
-CONECT  317  315                                                      
-CONECT  318  313  319                                                 
-CONECT  319  318  320  321  322                                       
-CONECT  320  319                                                      
-CONECT  321  319                                                      
-CONECT  322  319  323                                                 
-CONECT  323  322  324  325  326                                       
-CONECT  324  323                                                      
-CONECT  325  323                                                      
-CONECT  326  345  323  327  328                                       
-CONECT  327  326                                                      
-CONECT  328  329  326                                                 
-CONECT  329  331  347  328  330                                       
-CONECT  330  329                                                      
-CONECT  331  329  332  343                                            
-CONECT  332  331  334  333                                            
-CONECT  333  332                                                      
-CONECT  334  339  332  335                                            
-CONECT  335  338  334  336  337                                       
-CONECT  336  335                                                      
-CONECT  337  335                                                      
-CONECT  338  335                                                      
-CONECT  339  334  341  340                                            
-CONECT  340  339                                                      
-CONECT  341  339  342  343                                            
-CONECT  342  341                                                      
-CONECT  343  344  331  341                                            
-CONECT  344  343                                                      
-CONECT  345  326  347  346  350                                       
-CONECT  346  345                                                      
-CONECT  347  329  345  348  349                                       
-CONECT  348  347                                                      
-CONECT  349  347                                                      
-CONECT  350  351  345                                                 
-CONECT  351  350  352  353  354                                       
-CONECT  352  351                                                      
-CONECT  353  351                                                      
-CONECT  354  351  355                                                 
-CONECT  355  354  356  357  358                                       
-CONECT  356  355                                                      
-CONECT  357  355                                                      
-CONECT  358  355  359  360  377                                       
-CONECT  359  358                                                      
-CONECT  360  358  361                                                 
-CONECT  361  360  362  363  379                                       
-CONECT  362  361                                                      
-CONECT  363  361  364  375                                            
-CONECT  364  363  365  366                                            
-CONECT  365  364                                                      
-CONECT  366  364  367  371                                            
-CONECT  367  366  368  369  370                                       
-CONECT  368  367                                                      
-CONECT  369  367                                                      
-CONECT  370  367                                                      
-CONECT  371  366  372  373                                            
-CONECT  372  371                                                      
-CONECT  373  371  374  375                                            
-CONECT  374  373                                                      
-CONECT  375  363  373  376                                            
-CONECT  376  375                                                      
-CONECT  377  358  378  379  382                                       
-CONECT  378  377                                                      
-CONECT  379  377  361  380  381                                       
-CONECT  380  379                                                      
-CONECT  381  379                                                      
-CONECT  382  377  383                                                 
-CONECT  383  382  384  385  386                                       
-CONECT  384  383                                                      
-CONECT  385  383                                                      
-CONECT  386  383  387                                                 
-CONECT  387  386  388  390  389                                       
-CONECT  388  387                                                      
-CONECT  389  387                                                      
-CONECT  390  387  391  409  392                                       
-CONECT  391  390                                                      
-CONECT  392  390  393                                                 
-CONECT  393  411  394  395  392                                       
-CONECT  394  393                                                      
-CONECT  395  393  407  396                                            
-CONECT  396  398  395  397                                            
-CONECT  397  396                                                      
-CONECT  398  396  403  399                                            
-CONECT  399  401  400  402  398                                       
-CONECT  400  399                                                      
-CONECT  401  399                                                      
-CONECT  402  399                                                      
-CONECT  403  398  404  405                                            
-CONECT  404  403                                                      
-CONECT  405  406  407  403                                            
-CONECT  406  405                                                      
-CONECT  407  408  395  405                                            
-CONECT  408  407                                                      
-CONECT  409  411  414  390  410                                       
-CONECT  410  409                                                      
-CONECT  411  409  393  412  413                                       
-CONECT  412  411                                                      
-CONECT  413  411                                                      
-CONECT  414  409  415                                                 
-CONECT  415  414  416  417  418                                       
-CONECT  416  415                                                      
-CONECT  417  415                                                      
-CONECT  418  419  415                                                 
-CONECT  419  418  420  421  422                                       
-CONECT  420  419                                                      
-CONECT  421  419                                                      
-CONECT  422  419  423  424  441                                       
-CONECT  423  422                                                      
-CONECT  424  425  422                                                 
-CONECT  425  424  426  427  443                                       
-CONECT  426  425                                                      
-CONECT  427  428  425  439                                            
-CONECT  428  427  429  430                                            
-CONECT  429  428                                                      
-CONECT  430  431  428  435                                            
-CONECT  431  430  432  433  434                                       
-CONECT  432  431                                                      
-CONECT  433  431                                                      
-CONECT  434  431                                                      
-CONECT  435  430  436  437                                            
-CONECT  436  435                                                      
-CONECT  437  435  438  439                                            
-CONECT  438  437                                                      
-CONECT  439  427  437  440                                            
-CONECT  440  439                                                      
-CONECT  441  422  442  443  446                                       
-CONECT  442  441                                                      
-CONECT  443  441  425  444  445                                       
-CONECT  444  443                                                      
-CONECT  445  443                                                      
-CONECT  446  441  447                                                 
-CONECT  447  448  449  446  450                                       
-CONECT  448  447                                                      
-CONECT  449  447                                                      
-CONECT  450  451  447                                                 
-CONECT  451  450  452  454  453                                       
-CONECT  452  451                                                      
-CONECT  453  451                                                      
-CONECT  454  451  455  456  473                                       
-CONECT  455  454                                                      
-CONECT  456  454  457                                                 
-CONECT  457  475  456  458  459                                       
-CONECT  458  457                                                      
-CONECT  459  460  471  457                                            
-CONECT  460  459  461  462                                            
-CONECT  461  460                                                      
-CONECT  462  460  463  467                                            
-CONECT  463  462  464  465  466                                       
-CONECT  464  463                                                      
-CONECT  465  463                                                      
-CONECT  466  463                                                      
-CONECT  467  462  468  469                                            
-CONECT  468  467                                                      
-CONECT  469  467  470  471                                            
-CONECT  470  469                                                      
-CONECT  471  459  469  472                                            
-CONECT  472  471                                                      
-CONECT  473  454  474  475  478                                       
-CONECT  474  473                                                      
-CONECT  475  473  457  476  477                                       
-CONECT  476  475                                                      
-CONECT  477  475                                                      
-CONECT  478  473  479                                                 
-CONECT  479  478  480  481  482                                       
-CONECT  480  479                                                      
-CONECT  481  479                                                      
-CONECT  482  479  483                                                 
-CONECT  483  482  484  485  486                                       
-CONECT  484  483                                                      
-CONECT  485  483                                                      
-CONECT  486  505  483  487  488                                       
-CONECT  487  486                                                      
-CONECT  488  486  489                                                 
-CONECT  489  507  488  490  491                                       
-CONECT  490  489                                                      
-CONECT  491  503  489  492                                            
-CONECT  492  491  493  494                                            
-CONECT  493  492                                                      
-CONECT  494  499  492  495                                            
-CONECT  495  496  497  498  494                                       
-CONECT  496  495                                                      
-CONECT  497  495                                                      
-CONECT  498  495                                                      
-CONECT  499  500  501  494                                            
-CONECT  500  499                                                      
-CONECT  501  499  502  503                                            
-CONECT  502  501                                                      
-CONECT  503  504  491  501                                            
-CONECT  504  503                                                      
-CONECT  505  486  506  507  510                                       
-CONECT  506  505                                                      
-CONECT  507  508  505  489  509                                       
-CONECT  508  507                                                      
-CONECT  509  507                                                      
-CONECT  510  511  505                                                 
-CONECT  511  510  512  513  514                                       
-CONECT  512  511                                                      
-CONECT  513  511                                                      
-CONECT  514  511  515                                                 
-CONECT  515  514  516  517  518                                       
-CONECT  516  515                                                      
-CONECT  517  515                                                      
-CONECT  518  515  519  520  537                                       
-CONECT  519  518                                                      
-CONECT  520  518  521                                                 
-CONECT  521  520  522  523  539                                       
-CONECT  522  521                                                      
-CONECT  523  521  524  535                                            
-CONECT  524  523  525  526                                            
-CONECT  525  524                                                      
-CONECT  526  524  527  531                                            
-CONECT  527  526  528  529  530                                       
-CONECT  528  527                                                      
-CONECT  529  527                                                      
-CONECT  530  527                                                      
-CONECT  531  526  532  533                                            
-CONECT  532  531                                                      
-CONECT  533  531  534  535                                            
-CONECT  534  533                                                      
-CONECT  535  523  533  536                                            
-CONECT  536  535                                                      
-CONECT  537  518  538  539  542                                       
-CONECT  538  537                                                      
-CONECT  539  537  521  540  541                                       
-CONECT  540  539                                                      
-CONECT  541  539                                                      
-CONECT  542  537  543                                                 
-CONECT  543  545  546  542  544                                       
-CONECT  544  543                                                      
-CONECT  545  543                                                      
-CONECT  546  543  547                                                 
-CONECT  547  548  549  550  546                                       
-CONECT  548  547                                                      
-CONECT  549  547                                                      
-CONECT  550  547  552  569  551                                       
-CONECT  551  550                                                      
-CONECT  552  550  553                                                 
-CONECT  553  555  571  552  554                                       
-CONECT  554  553                                                      
-CONECT  555  553  567  556                                            
-CONECT  556  558  555  557                                            
-CONECT  557  556                                                      
-CONECT  558  559  556  563                                            
-CONECT  559  558  560  562  561                                       
-CONECT  560  559                                                      
-CONECT  561  559                                                      
-CONECT  562  559                                                      
-CONECT  563  558  564  565                                            
-CONECT  564  563                                                      
-CONECT  565  563  567  566                                            
-CONECT  566  565                                                      
-CONECT  567  555  565  568                                            
-CONECT  568  567                                                      
-CONECT  569  574  550  570  571                                       
-CONECT  570  569                                                      
-CONECT  571  569  553  572  573                                       
-CONECT  572  571                                                      
-CONECT  573  571                                                      
-CONECT  574  569  575                                                 
-CONECT  575  574  576  577  578                                       
-CONECT  576  575                                                      
-CONECT  577  575                                                      
-CONECT  578  575  579                                                 
-CONECT  579  581  582  578  580                                       
-CONECT  580  579                                                      
-CONECT  581  579                                                      
-CONECT  582  579  583  601  584                                       
-CONECT  583  582                                                      
-CONECT  584  585  582                                                 
-CONECT  585  584  587  586  603                                       
-CONECT  586  585                                                      
-CONECT  587  585  588  599                                            
-CONECT  588  587  589  590                                            
-CONECT  589  588                                                      
-CONECT  590  591  595  588                                            
-CONECT  591  592  593  590  594                                       
-CONECT  592  591                                                      
-CONECT  593  591                                                      
-CONECT  594  591                                                      
-CONECT  595  597  596  590                                            
-CONECT  596  595                                                      
-CONECT  597  595  598  599                                            
-CONECT  598  597                                                      
-CONECT  599  600  587  597                                            
-CONECT  600  599                                                      
-CONECT  601  582  602  603  606                                       
-CONECT  602  601                                                      
-CONECT  603  604  605  585  601                                       
-CONECT  604  603                                                      
-CONECT  605  603                                                      
-CONECT  606  601  607                                                 
-CONECT  607  608  610  609  606                                       
-CONECT  608  607                                                      
-CONECT  609  607                                                      
-CONECT  610  607  611                                                 
-CONECT  611  610  612  613  614                                       
-CONECT  612  611                                                      
-CONECT  613  611                                                      
-CONECT  614  611  633  615  616                                       
-CONECT  615  614                                                      
-CONECT  616  617  614                                                 
-CONECT  617  616  618  635  619                                       
-CONECT  618  617                                                      
-CONECT  619  631  617  620                                            
-CONECT  620  621  619  622                                            
-CONECT  621  620                                                      
-CONECT  622  627  623  620                                            
-CONECT  623  622  624  625  626                                       
-CONECT  624  623                                                      
-CONECT  625  623                                                      
-CONECT  626  623                                                      
-CONECT  627  628  629  622                                            
-CONECT  628  627                                                      
-CONECT  629  627  630  631                                            
-CONECT  630  629                                                      
-CONECT  631  632  619  629                                            
-CONECT  632  631                                                      
-CONECT  633  614  634  638  635                                       
-CONECT  634  633                                                      
-CONECT  635  636  617  633  637                                       
-CONECT  636  635                                                      
-CONECT  637  635                                                      
-CONECT  638  633  639                                                 
-CONECT  639  638  640  641  642                                       
-CONECT  640  639                                                      
-CONECT  641  639                                                      
-CONECT  642  639  643                                                 
-CONECT  643  642  644  645  646                                       
-CONECT  644  643                                                      
-CONECT  645  643                                                      
-CONECT  646  648  643  647  665                                       
-CONECT  647  646                                                      
-CONECT  648  646  649                                                 
-CONECT  649  650  651  667  648                                       
-CONECT  650  649                                                      
-CONECT  651  649  652  663                                            
-CONECT  652  651  654  653                                            
-CONECT  653  652                                                      
-CONECT  654  652  655  659                                            
-CONECT  655  654  657  658  656                                       
-CONECT  656  655                                                      
-CONECT  657  655                                                      
-CONECT  658  655                                                      
-CONECT  659  654  660  661                                            
-CONECT  660  659                                                      
-CONECT  661  659  662  663                                            
-CONECT  662  661                                                      
-CONECT  663  651  661  664                                            
-CONECT  664  663                                                      
-CONECT  665  670  667  646  666                                       
-CONECT  666  665                                                      
-CONECT  667  668  669  649  665                                       
-CONECT  668  667                                                      
-CONECT  669  667                                                      
-CONECT  670  665  671                                                 
-CONECT  671  670  672  674  673                                       
-CONECT  672  671                                                      
-CONECT  673  671                                                      
-CONECT  674  671  675                                                 
-CONECT  675  677  674  676  678                                       
-CONECT  676  675                                                      
-CONECT  677  675                                                      
-CONECT  678  680  675  679  697                                       
-CONECT  679  678                                                      
-CONECT  680  678  681                                                 
-CONECT  681  680  682  683  699                                       
-CONECT  682  681                                                      
-CONECT  683  684  681  695                                            
-CONECT  684  683  685  686                                            
-CONECT  685  684                                                      
-CONECT  686  684  687  691                                            
-CONECT  687  686  688  689  690                                       
-CONECT  688  687                                                      
-CONECT  689  687                                                      
-CONECT  690  687                                                      
-CONECT  691  686  692  693                                            
-CONECT  692  691                                                      
-CONECT  693  691  694  695                                            
-CONECT  694  693                                                      
-CONECT  695  683  693  696                                            
-CONECT  696  695                                                      
-CONECT  697  678  698  699  702                                       
-CONECT  698  697                                                      
-CONECT  699  700  681  697  701                                       
-CONECT  700  699                                                      
-CONECT  701  699                                                      
-CONECT  702  697  703                                                 
-CONECT  703  705  706  702  704                                       
-CONECT  704  703                                                      
-CONECT  705  703                                                      
-CONECT  706  703  707                                                 
-CONECT  707  709  710  706  708                                       
-CONECT  708  707                                                      
-CONECT  709  707                                                      
-CONECT  710  707  711  729  712                                       
-CONECT  711  710                                                      
-CONECT  712  710  713                                                 
-CONECT  713  715  712  714  731                                       
-CONECT  714  713                                                      
-CONECT  715  713  727  716                                            
-CONECT  716  717  718  715                                            
-CONECT  717  716                                                      
-CONECT  718  716  719  723                                            
-CONECT  719  721  718  720  722                                       
-CONECT  720  719                                                      
-CONECT  721  719                                                      
-CONECT  722  719                                                      
-CONECT  723  725  718  724                                            
-CONECT  724  723                                                      
-CONECT  725  723  726  727                                            
-CONECT  726  725                                                      
-CONECT  727  715  725  728                                            
-CONECT  728  727                                                      
-CONECT  729  710  730  731  734                                       
-CONECT  730  729                                                      
-CONECT  731  732  733  713  729                                       
-CONECT  732  731                                                      
-CONECT  733  731                                                      
-CONECT  734  729  735                                                 
-CONECT  735  734  736  737  738                                       
-CONECT  736  735                                                      
-CONECT  737  735                                                      
-CONECT  738  739  735                                                 
-CONECT  739  738  742  740  741                                       
-CONECT  740  739                                                      
-CONECT  741  739                                                      
-CONECT  742  739  743  744  761                                       
-CONECT  743  742                                                      
-CONECT  744  745  742                                                 
-CONECT  745  744  746  747  763                                       
-CONECT  746  745                                                      
-CONECT  747  745  759  748                                            
-CONECT  748  749  750  747                                            
-CONECT  749  748                                                      
-CONECT  750  748  755  751                                            
-CONECT  751  752  754  750  753                                       
-CONECT  752  751                                                      
-CONECT  753  751                                                      
-CONECT  754  751                                                      
-CONECT  755  750  756  757                                            
-CONECT  756  755                                                      
-CONECT  757  755  758  759                                            
-CONECT  758  757                                                      
-CONECT  759  760  747  757                                            
-CONECT  760  759                                                      
-CONECT  761  766  742  762  763                                       
-CONECT  762  761                                                      
-CONECT  763  765  764  745  761                                       
-CONECT  764  763                                                      
-CONECT  765  763                                                      
-CONECT  766  761  767                                                 
-CONECT  767  766                                                      
-CONECT  768  769                                                      
-CONECT  769  768  770                                                 
-CONECT  770  773  771  772  769                                       
-CONECT  771  770                                                      
-CONECT  772  770                                                      
-CONECT  773  770  774  775  792                                       
-CONECT  774  773                                                      
-CONECT  775  773  776                                                 
-CONECT  776  794  778  775  777                                       
-CONECT  777  776                                                      
-CONECT  778  776  779  791                                            
-CONECT  779  778  780  781                                            
-CONECT  780  779                                                      
-CONECT  781  779  782                                                 
-CONECT  782  781  783  791                                            
-CONECT  783  782  784  787                                            
-CONECT  784  783  785  786                                            
-CONECT  785  784                                                      
-CONECT  786  784                                                      
-CONECT  787  783  788                                                 
-CONECT  788  787  789  790                                            
-CONECT  789  788                                                      
-CONECT  790  788  791                                                 
-CONECT  791  778  790  782                                            
-CONECT  792  794  773  793  797                                       
-CONECT  793  792                                                      
-CONECT  794  776  792  795  796                                       
-CONECT  795  794                                                      
-CONECT  796  794                                                      
-CONECT  797  792  798                                                 
-CONECT  798  799  801  797  800                                       
-CONECT  799  798                                                      
-CONECT  800  798                                                      
-CONECT  801  798  802                                                 
-CONECT  802  801  803  804  805                                       
-CONECT  803  802                                                      
-CONECT  804  802                                                      
-CONECT  805  824  802  806  807                                       
-CONECT  806  805                                                      
-CONECT  807  805  808                                                 
-CONECT  808  826  809  807  810                                       
-CONECT  809  808                                                      
-CONECT  810  811  823  808                                            
-CONECT  811  810  812  813                                            
-CONECT  812  811                                                      
-CONECT  813  814  811                                                 
-CONECT  814  813  815  823                                            
-CONECT  815  814  816  819                                            
-CONECT  816  818  815  817                                            
-CONECT  817  816                                                      
-CONECT  818  816                                                      
-CONECT  819  815  820                                                 
-CONECT  820  819  821  822                                            
-CONECT  821  820                                                      
-CONECT  822  820  823                                                 
-CONECT  823  810  822  814                                            
-CONECT  824  829  805  826  825                                       
-CONECT  825  824                                                      
-CONECT  826  827  828  808  824                                       
-CONECT  827  826                                                      
-CONECT  828  826                                                      
-CONECT  829  824  830                                                 
-CONECT  830  829  831  832  833                                       
-CONECT  831  830                                                      
-CONECT  832  830                                                      
-CONECT  833  830  834                                                 
-CONECT  834  833  835  836  837                                       
-CONECT  835  834                                                      
-CONECT  836  834                                                      
-CONECT  837  834  838  839  856                                       
-CONECT  838  837                                                      
-CONECT  839  837  840                                                 
-CONECT  840  839  841  842  858                                       
-CONECT  841  840                                                      
-CONECT  842  840  843  855                                            
-CONECT  843  842  844  845                                            
-CONECT  844  843                                                      
-CONECT  845  843  846                                                 
-CONECT  846  845  847  855                                            
-CONECT  847  848  851  846                                            
-CONECT  848  847  849  850                                            
-CONECT  849  848                                                      
-CONECT  850  848                                                      
-CONECT  851  847  852                                                 
-CONECT  852  851  853  854                                            
-CONECT  853  852                                                      
-CONECT  854  852  855                                                 
-CONECT  855  842  854  846                                            
-CONECT  856  837  858  857  861                                       
-CONECT  857  856                                                      
-CONECT  858  840  856  859  860                                       
-CONECT  859  858                                                      
-CONECT  860  858                                                      
-CONECT  861  862  856                                                 
-CONECT  862  861  863  864  865                                       
-CONECT  863  862                                                      
-CONECT  864  862                                                      
-CONECT  865  866  862                                                 
-CONECT  866  865  868  869  867                                       
-CONECT  867  866                                                      
-CONECT  868  866                                                      
-CONECT  869  866  871  888  870                                       
-CONECT  870  869                                                      
-CONECT  871  869  872                                                 
-CONECT  872  871  874  890  873                                       
-CONECT  873  872                                                      
-CONECT  874  872  875  887                                            
-CONECT  875  874  876  877                                            
-CONECT  876  875                                                      
-CONECT  877  875  878                                                 
-CONECT  878  877  879  887                                            
-CONECT  879  878  883  880                                            
-CONECT  880  881  882  879                                            
-CONECT  881  880                                                      
-CONECT  882  880                                                      
-CONECT  883  879  884                                                 
-CONECT  884  883  885  886                                            
-CONECT  885  884                                                      
-CONECT  886  884  887                                                 
-CONECT  887  874  886  878                                            
-CONECT  888  869  889  890  893                                       
-CONECT  889  888                                                      
-CONECT  890  872  888  891  892                                       
-CONECT  891  890                                                      
-CONECT  892  890                                                      
-CONECT  893  888  894                                                 
-CONECT  894  893  895  896  897                                       
-CONECT  895  894                                                      
-CONECT  896  894                                                      
-CONECT  897  894  898                                                 
-CONECT  898  897  899  900  901                                       
-CONECT  899  898                                                      
-CONECT  900  898                                                      
-CONECT  901  898  902  903  920                                       
-CONECT  902  901                                                      
-CONECT  903  901  904                                                 
-CONECT  904  905  922  906  903                                       
-CONECT  905  904                                                      
-CONECT  906  904  907  919                                            
-CONECT  907  909  906  908                                            
-CONECT  908  907                                                      
-CONECT  909  907  910                                                 
-CONECT  910  909  911  919                                            
-CONECT  911  910  912  915                                            
-CONECT  912  911  913  914                                            
-CONECT  913  912                                                      
-CONECT  914  912                                                      
-CONECT  915  916  911                                                 
-CONECT  916  915  917  918                                            
-CONECT  917  916                                                      
-CONECT  918  916  919                                                 
-CONECT  919  906  918  910                                            
-CONECT  920  921  922  925  901                                       
-CONECT  921  920                                                      
-CONECT  922  904  920  923  924                                       
-CONECT  923  922                                                      
-CONECT  924  922                                                      
-CONECT  925  920  926                                                 
-CONECT  926  925  927  928  929                                       
-CONECT  927  926                                                      
-CONECT  928  926                                                      
-CONECT  929  926  930                                                 
-CONECT  930  929  931  932  933                                       
-CONECT  931  930                                                      
-CONECT  932  930                                                      
-CONECT  933  930  934  935  952                                       
-CONECT  934  933                                                      
-CONECT  935  933  936                                                 
-CONECT  936  935  938  937  954                                       
-CONECT  937  936                                                      
-CONECT  938  936  951  939                                            
-CONECT  939  941  938  940                                            
-CONECT  940  939                                                      
-CONECT  941  942  939                                                 
-CONECT  942  941  943  951                                            
-CONECT  943  942  944  947                                            
-CONECT  944  946  943  945                                            
-CONECT  945  944                                                      
-CONECT  946  944                                                      
-CONECT  947  943  948                                                 
-CONECT  948  950  947  949                                            
-CONECT  949  948                                                      
-CONECT  950  948  951                                                 
-CONECT  951  950  938  942                                            
-CONECT  952  933  953  954  957                                       
-CONECT  953  952                                                      
-CONECT  954  956  936  952  955                                       
-CONECT  955  954                                                      
-CONECT  956  954                                                      
-CONECT  957  952  958                                                 
-CONECT  958  959  960  957  961                                       
-CONECT  959  958                                                      
-CONECT  960  958                                                      
-CONECT  961  958  962                                                 
-CONECT  962  963  964  961  965                                       
-CONECT  963  962                                                      
-CONECT  964  962                                                      
-CONECT  965  984  966  962  967                                       
-CONECT  966  965                                                      
-CONECT  967  968  965                                                 
-CONECT  968  986  967  969  970                                       
-CONECT  969  968                                                      
-CONECT  970  968  971  983                                            
-CONECT  971  970  972  973                                            
-CONECT  972  971                                                      
-CONECT  973  971  974                                                 
-CONECT  974  973  975  983                                            
-CONECT  975  974  976  979                                            
-CONECT  976  978  975  977                                            
-CONECT  977  976                                                      
-CONECT  978  976                                                      
-CONECT  979  975  980                                                 
-CONECT  980  979  981  982                                            
-CONECT  981  980                                                      
-CONECT  982  980  983                                                 
-CONECT  983  970  982  974                                            
-CONECT  984  965  985  986  989                                       
-CONECT  985  984                                                      
-CONECT  986  984  968  987  988                                       
-CONECT  987  986                                                      
-CONECT  988  986                                                      
-CONECT  989  984  990                                                 
-CONECT  990  989  991  992  993                                       
-CONECT  991  990                                                      
-CONECT  992  990                                                      
-CONECT  993  990  994                                                 
-CONECT  994  993  995  996  997                                       
-CONECT  995  994                                                      
-CONECT  996  994                                                      
-CONECT  997  994  998  999 1016                                       
-CONECT  998  997                                                      
-CONECT  999  997 1000                                                 
-CONECT 1000  999 1001 1002 1018                                       
-CONECT 1001 1000                                                      
-CONECT 1002 1000 1003 1015                                            
-CONECT 1003 1002 1004 1005                                            
-CONECT 1004 1003                                                      
-CONECT 1005 1003 1006                                                 
-CONECT 1006 1005 1007 1015                                            
-CONECT 1007 1006 1008 1011                                            
-CONECT 1008 1007 1009 1010                                            
-CONECT 1009 1008                                                      
-CONECT 1010 1008                                                      
-CONECT 1011 1007 1012                                                 
-CONECT 1012 1011 1013 1014                                            
-CONECT 1013 1012                                                      
-CONECT 1014 1012 1015                                                 
-CONECT 1015 1014 1002 1006                                            
-CONECT 1016 1017 1018 1021  997                                       
-CONECT 1017 1016                                                      
-CONECT 1018 1019 1020 1016 1000                                       
-CONECT 1019 1018                                                      
-CONECT 1020 1018                                                      
-CONECT 1021 1022 1016                                                 
-CONECT 1022 1021 1024 1025 1023                                       
-CONECT 1023 1022                                                      
-CONECT 1024 1022                                                      
-CONECT 1025 1026 1022                                                 
-CONECT 1026 1025 1027 1028 1029                                       
-CONECT 1027 1026                                                      
-CONECT 1028 1026                                                      
-CONECT 1029 1048 1031 1026 1030                                       
-CONECT 1030 1029                                                      
-CONECT 1031 1029 1032                                                 
-CONECT 1032 1034 1050 1031 1033                                       
-CONECT 1033 1032                                                      
-CONECT 1034 1032 1035 1047                                            
-CONECT 1035 1034 1036 1037                                            
-CONECT 1036 1035                                                      
-CONECT 1037 1035 1038                                                 
-CONECT 1038 1039 1047 1037                                            
-CONECT 1039 1038 1040 1043                                            
-CONECT 1040 1039 1041 1042                                            
-CONECT 1041 1040                                                      
-CONECT 1042 1040                                                      
-CONECT 1043 1044 1039                                                 
-CONECT 1044 1043 1046 1045                                            
-CONECT 1045 1044                                                      
-CONECT 1046 1044 1047                                                 
-CONECT 1047 1046 1038 1034                                            
-CONECT 1048 1029 1049 1050 1053                                       
-CONECT 1049 1048                                                      
-CONECT 1050 1032 1048 1051 1052                                       
-CONECT 1051 1050                                                      
-CONECT 1052 1050                                                      
-CONECT 1053 1048 1054                                                 
-CONECT 1054 1053 1055 1056 1057                                       
-CONECT 1055 1054                                                      
-CONECT 1056 1054                                                      
-CONECT 1057 1054 1058                                                 
-CONECT 1058 1057 1059 1060 1061                                       
-CONECT 1059 1058                                                      
-CONECT 1060 1058                                                      
-CONECT 1061 1080 1058 1062 1063                                       
-CONECT 1062 1061                                                      
-CONECT 1063 1061 1064                                                 
-CONECT 1064 1082 1063 1065 1066                                       
-CONECT 1065 1064                                                      
-CONECT 1066 1079 1064 1067                                            
-CONECT 1067 1066 1068 1069                                            
-CONECT 1068 1067                                                      
-CONECT 1069 1067 1070                                                 
-CONECT 1070 1079 1069 1071                                            
-CONECT 1071 1070 1072 1075                                            
-CONECT 1072 1071 1073 1074                                            
-CONECT 1073 1072                                                      
-CONECT 1074 1072                                                      
-CONECT 1075 1071 1076                                                 
-CONECT 1076 1078 1075 1077                                            
-CONECT 1077 1076                                                      
-CONECT 1078 1076 1079                                                 
-CONECT 1079 1078 1066 1070                                            
-CONECT 1080 1061 1081 1082 1085                                       
-CONECT 1081 1080                                                      
-CONECT 1082 1064 1080 1083 1084                                       
-CONECT 1083 1082                                                      
-CONECT 1084 1082                                                      
-CONECT 1085 1080 1086                                                 
-CONECT 1086 1085 1087 1088 1089                                       
-CONECT 1087 1086                                                      
-CONECT 1088 1086                                                      
-CONECT 1089 1090 1086                                                 
-CONECT 1090 1089 1091 1092 1093                                       
-CONECT 1091 1090                                                      
-CONECT 1092 1090                                                      
-CONECT 1093 1090 1095 1112 1094                                       
-CONECT 1094 1093                                                      
-CONECT 1095 1093 1096                                                 
-CONECT 1096 1098 1114 1095 1097                                       
-CONECT 1097 1096                                                      
-CONECT 1098 1099 1096 1111                                            
-CONECT 1099 1098 1100 1101                                            
-CONECT 1100 1099                                                      
-CONECT 1101 1099 1102                                                 
-CONECT 1102 1101 1111 1103                                            
-CONECT 1103 1102 1104 1107                                            
-CONECT 1104 1106 1105 1103                                            
-CONECT 1105 1104                                                      
-CONECT 1106 1104                                                      
-CONECT 1107 1103 1108                                                 
-CONECT 1108 1110 1107 1109                                            
-CONECT 1109 1108                                                      
-CONECT 1110 1108 1111                                                 
-CONECT 1111 1110 1102 1098                                            
-CONECT 1112 1093 1113 1114 1117                                       
-CONECT 1113 1112                                                      
-CONECT 1114 1096 1112 1115 1116                                       
-CONECT 1115 1114                                                      
-CONECT 1116 1114                                                      
-CONECT 1117 1112 1118                                                 
-CONECT 1118 1117 1119 1120 1121                                       
-CONECT 1119 1118                                                      
-CONECT 1120 1118                                                      
-CONECT 1121 1118 1122                                                 
-CONECT 1122 1121 1123 1124 1125                                       
-CONECT 1123 1122                                                      
-CONECT 1124 1122                                                      
-CONECT 1125 1144 1122 1126 1127                                       
-CONECT 1126 1125                                                      
-CONECT 1127 1125 1128                                                 
-CONECT 1128 1146 1127 1129 1130                                       
-CONECT 1129 1128                                                      
-CONECT 1130 1143 1128 1131                                            
-CONECT 1131 1130 1132 1133                                            
-CONECT 1132 1131                                                      
-CONECT 1133 1131 1134                                                 
-CONECT 1134 1143 1133 1135                                            
-CONECT 1135 1134 1136 1139                                            
-CONECT 1136 1135 1137 1138                                            
-CONECT 1137 1136                                                      
-CONECT 1138 1136                                                      
-CONECT 1139 1135 1140                                                 
-CONECT 1140 1141 1142 1139                                            
-CONECT 1141 1140                                                      
-CONECT 1142 1140 1143                                                 
-CONECT 1143 1142 1134 1130                                            
-CONECT 1144 1125 1145 1146 1149                                       
-CONECT 1145 1144                                                      
-CONECT 1146 1148 1128 1144 1147                                       
-CONECT 1147 1146                                                      
-CONECT 1148 1146                                                      
-CONECT 1149 1144 1150                                                 
-CONECT 1150 1149 1152 1153 1151                                       
-CONECT 1151 1150                                                      
-CONECT 1152 1150                                                      
-CONECT 1153 1150 1154                                                 
-CONECT 1154 1155 1157 1153 1156                                       
-CONECT 1155 1154                                                      
-CONECT 1156 1154                                                      
-CONECT 1157 1154 1176 1158 1159                                       
-CONECT 1158 1157                                                      
-CONECT 1159 1160 1157                                                 
-CONECT 1160 1162 1159 1178 1161                                       
-CONECT 1161 1160                                                      
-CONECT 1162 1160 1175 1163                                            
-CONECT 1163 1162 1164 1165                                            
-CONECT 1164 1163                                                      
-CONECT 1165 1163 1166                                                 
-CONECT 1166 1175 1165 1167                                            
-CONECT 1167 1166 1168 1171                                            
-CONECT 1168 1169 1170 1167                                            
-CONECT 1169 1168                                                      
-CONECT 1170 1168                                                      
-CONECT 1171 1172 1167                                                 
-CONECT 1172 1171 1173 1174                                            
-CONECT 1173 1172                                                      
-CONECT 1174 1172 1175                                                 
-CONECT 1175 1174 1166 1162                                            
-CONECT 1176 1157 1177 1178 1181                                       
-CONECT 1177 1176                                                      
-CONECT 1178 1160 1176 1179 1180                                       
-CONECT 1179 1178                                                      
-CONECT 1180 1178                                                      
-CONECT 1181 1176 1182                                                 
-CONECT 1182 1181 1183 1184 1185                                       
-CONECT 1183 1182                                                      
-CONECT 1184 1182                                                      
-CONECT 1185 1182 1186                                                 
-CONECT 1186 1189 1185 1187 1188                                       
-CONECT 1187 1186                                                      
-CONECT 1188 1186                                                      
-CONECT 1189 1186 1190 1191 1208                                       
-CONECT 1190 1189                                                      
-CONECT 1191 1189 1192                                                 
-CONECT 1192 1191 1193 1194 1210                                       
-CONECT 1193 1192                                                      
-CONECT 1194 1192 1195 1207                                            
-CONECT 1195 1194 1196 1197                                            
-CONECT 1196 1195                                                      
-CONECT 1197 1198 1195                                                 
-CONECT 1198 1197 1199 1207                                            
-CONECT 1199 1198 1200 1203                                            
-CONECT 1200 1199 1201 1202                                            
-CONECT 1201 1200                                                      
-CONECT 1202 1200                                                      
-CONECT 1203 1199 1204                                                 
-CONECT 1204 1203 1205 1206                                            
-CONECT 1205 1204                                                      
-CONECT 1206 1204 1207                                                 
-CONECT 1207 1206 1198 1194                                            
-CONECT 1208 1189 1209 1210 1213                                       
-CONECT 1209 1208                                                      
-CONECT 1210 1192 1208 1211 1212                                       
-CONECT 1211 1210                                                      
-CONECT 1212 1210                                                      
-CONECT 1213 1208 1214                                                 
-CONECT 1214 1213 1215 1216 1217                                       
-CONECT 1215 1214                                                      
-CONECT 1216 1214                                                      
-CONECT 1217 1214 1218                                                 
-CONECT 1218 1217 1219 1220 1221                                       
-CONECT 1219 1218                                                      
-CONECT 1220 1218                                                      
-CONECT 1221 1240 1218 1222 1223                                       
-CONECT 1222 1221                                                      
-CONECT 1223 1224 1221                                                 
-CONECT 1224 1225 1226 1223 1242                                       
-CONECT 1225 1224                                                      
-CONECT 1226 1224 1238 1227                                            
-CONECT 1227 1228 1229 1226                                            
-CONECT 1228 1227                                                      
-CONECT 1229 1227 1234 1230                                            
-CONECT 1230 1229 1231 1232 1233                                       
-CONECT 1231 1230                                                      
-CONECT 1232 1230                                                      
-CONECT 1233 1230                                                      
-CONECT 1234 1229 1235 1236                                            
-CONECT 1235 1234                                                      
-CONECT 1236 1238 1234 1237                                            
-CONECT 1237 1236                                                      
-CONECT 1238 1226 1236 1239                                            
-CONECT 1239 1238                                                      
-CONECT 1240 1241 1245 1221 1242                                       
-CONECT 1241 1240                                                      
-CONECT 1242 1244 1224 1240 1243                                       
-CONECT 1243 1242                                                      
-CONECT 1244 1242                                                      
-CONECT 1245 1240 1246                                                 
-CONECT 1246 1245 1247 1248 1249                                       
-CONECT 1247 1246                                                      
-CONECT 1248 1246                                                      
-CONECT 1249 1246 1250                                                 
-CONECT 1250 1252 1253 1251 1249                                       
-CONECT 1251 1250                                                      
-CONECT 1252 1250                                                      
-CONECT 1253 1250 1254 1255 1272                                       
-CONECT 1254 1253                                                      
-CONECT 1255 1253 1256                                                 
-CONECT 1256 1255 1257 1258 1274                                       
-CONECT 1257 1256                                                      
-CONECT 1258 1256 1259 1270                                            
-CONECT 1259 1258 1260 1261                                            
-CONECT 1260 1259                                                      
-CONECT 1261 1259 1262 1266                                            
-CONECT 1262 1261 1263 1264 1265                                       
-CONECT 1263 1262                                                      
-CONECT 1264 1262                                                      
-CONECT 1265 1262                                                      
-CONECT 1266 1261 1267 1268                                            
-CONECT 1267 1266                                                      
-CONECT 1268 1266 1269 1270                                            
-CONECT 1269 1268                                                      
-CONECT 1270 1258 1268 1271                                            
-CONECT 1271 1270                                                      
-CONECT 1272 1253 1273 1274 1277                                       
-CONECT 1273 1272                                                      
-CONECT 1274 1256 1272 1275 1276                                       
-CONECT 1275 1274                                                      
-CONECT 1276 1274                                                      
-CONECT 1277 1272 1278                                                 
-CONECT 1278 1277 1279 1280 1281                                       
-CONECT 1279 1278                                                      
-CONECT 1280 1278                                                      
-CONECT 1281 1278 1282                                                 
-CONECT 1282 1283 1284 1281 1285                                       
-CONECT 1283 1282                                                      
-CONECT 1284 1282                                                      
-CONECT 1285 1287 1304 1282 1286                                       
-CONECT 1286 1285                                                      
-CONECT 1287 1285 1288                                                 
-CONECT 1288 1287 1289 1290 1306                                       
-CONECT 1289 1288                                                      
-CONECT 1290 1288 1302 1291                                            
-CONECT 1291 1293 1290 1292                                            
-CONECT 1292 1291                                                      
-CONECT 1293 1291 1294 1298                                            
-CONECT 1294 1293 1296 1297 1295                                       
-CONECT 1295 1294                                                      
-CONECT 1296 1294                                                      
-CONECT 1297 1294                                                      
-CONECT 1298 1299 1300 1293                                            
-CONECT 1299 1298                                                      
-CONECT 1300 1298 1301 1302                                            
-CONECT 1301 1300                                                      
-CONECT 1302 1290 1300 1303                                            
-CONECT 1303 1302                                                      
-CONECT 1304 1285 1305 1306 1309                                       
-CONECT 1305 1304                                                      
-CONECT 1306 1304 1288 1307 1308                                       
-CONECT 1307 1306                                                      
-CONECT 1308 1306                                                      
-CONECT 1309 1304 1310                                                 
-CONECT 1310 1309 1311 1312 1313                                       
-CONECT 1311 1310                                                      
-CONECT 1312 1310                                                      
-CONECT 1313 1310 1314                                                 
-CONECT 1314 1313 1317 1316 1315                                       
-CONECT 1315 1314                                                      
-CONECT 1316 1314                                                      
-CONECT 1317 1319 1314 1318 1336                                       
-CONECT 1318 1317                                                      
-CONECT 1319 1317 1320                                                 
-CONECT 1320 1322 1319 1321 1338                                       
-CONECT 1321 1320                                                      
-CONECT 1322 1320 1323 1334                                            
-CONECT 1323 1322 1324 1325                                            
-CONECT 1324 1323                                                      
-CONECT 1325 1323 1326 1330                                            
-CONECT 1326 1328 1329 1325 1327                                       
-CONECT 1327 1326                                                      
-CONECT 1328 1326                                                      
-CONECT 1329 1326                                                      
-CONECT 1330 1325 1331 1332                                            
-CONECT 1331 1330                                                      
-CONECT 1332 1330 1333 1334                                            
-CONECT 1333 1332                                                      
-CONECT 1334 1322 1332 1335                                            
-CONECT 1335 1334                                                      
-CONECT 1336 1317 1337 1338 1341                                       
-CONECT 1337 1336                                                      
-CONECT 1338 1336 1320 1339 1340                                       
-CONECT 1339 1338                                                      
-CONECT 1340 1338                                                      
-CONECT 1341 1336 1342                                                 
-CONECT 1342 1341 1343 1344 1345                                       
-CONECT 1343 1342                                                      
-CONECT 1344 1342                                                      
-CONECT 1345 1346 1342                                                 
-CONECT 1346 1347 1348 1349 1345                                       
-CONECT 1347 1346                                                      
-CONECT 1348 1346                                                      
-CONECT 1349 1346 1350 1351 1368                                       
-CONECT 1350 1349                                                      
-CONECT 1351 1349 1352                                                 
-CONECT 1352 1351 1353 1354 1370                                       
-CONECT 1353 1352                                                      
-CONECT 1354 1352 1355 1366                                            
-CONECT 1355 1354 1356 1357                                            
-CONECT 1356 1355                                                      
-CONECT 1357 1355 1358 1362                                            
-CONECT 1358 1357 1359 1360 1361                                       
-CONECT 1359 1358                                                      
-CONECT 1360 1358                                                      
-CONECT 1361 1358                                                      
-CONECT 1362 1357 1363 1364                                            
-CONECT 1363 1362                                                      
-CONECT 1364 1365 1366 1362                                            
-CONECT 1365 1364                                                      
-CONECT 1366 1354 1364 1367                                            
-CONECT 1367 1366                                                      
-CONECT 1368 1369 1370 1373 1349                                       
-CONECT 1369 1368                                                      
-CONECT 1370 1352 1368 1371 1372                                       
-CONECT 1371 1370                                                      
-CONECT 1372 1370                                                      
-CONECT 1373 1368 1374                                                 
-CONECT 1374 1376 1377 1373 1375                                       
-CONECT 1375 1374                                                      
-CONECT 1376 1374                                                      
-CONECT 1377 1374 1378                                                 
-CONECT 1378 1377 1379 1380 1381                                       
-CONECT 1379 1378                                                      
-CONECT 1380 1378                                                      
-CONECT 1381 1378 1382 1383 1400                                       
-CONECT 1382 1381                                                      
-CONECT 1383 1381 1384                                                 
-CONECT 1384 1383 1385 1386 1402                                       
-CONECT 1385 1384                                                      
-CONECT 1386 1384 1387 1398                                            
-CONECT 1387 1386 1388 1389                                            
-CONECT 1388 1387                                                      
-CONECT 1389 1387 1390 1394                                            
-CONECT 1390 1389 1391 1392 1393                                       
-CONECT 1391 1390                                                      
-CONECT 1392 1390                                                      
-CONECT 1393 1390                                                      
-CONECT 1394 1389 1395 1396                                            
-CONECT 1395 1394                                                      
-CONECT 1396 1394 1397 1398                                            
-CONECT 1397 1396                                                      
-CONECT 1398 1386 1396 1399                                            
-CONECT 1399 1398                                                      
-CONECT 1400 1381 1401 1402 1405                                       
-CONECT 1401 1400                                                      
-CONECT 1402 1400 1384 1403 1404                                       
-CONECT 1403 1402                                                      
-CONECT 1404 1402                                                      
-CONECT 1405 1400 1406                                                 
-CONECT 1406 1409 1405 1407 1408                                       
-CONECT 1407 1406                                                      
-CONECT 1408 1406                                                      
-CONECT 1409 1410 1406                                                 
-CONECT 1410 1409 1411 1412 1413                                       
-CONECT 1411 1410                                                      
-CONECT 1412 1410                                                      
-CONECT 1413 1432 1410 1414 1415                                       
-CONECT 1414 1413                                                      
-CONECT 1415 1413 1416                                                 
-CONECT 1416 1415 1417 1418 1434                                       
-CONECT 1417 1416                                                      
-CONECT 1418 1430 1416 1419                                            
-CONECT 1419 1418 1420 1421                                            
-CONECT 1420 1419                                                      
-CONECT 1421 1419 1422 1426                                            
-CONECT 1422 1425 1421 1423 1424                                       
-CONECT 1423 1422                                                      
-CONECT 1424 1422                                                      
-CONECT 1425 1422                                                      
-CONECT 1426 1421 1427 1428                                            
-CONECT 1427 1426                                                      
-CONECT 1428 1430 1429 1426                                            
-CONECT 1429 1428                                                      
-CONECT 1430 1418 1428 1431                                            
-CONECT 1431 1430                                                      
-CONECT 1432 1413 1437 1433 1434                                       
-CONECT 1433 1432                                                      
-CONECT 1434 1435 1436 1432 1416                                       
-CONECT 1435 1434                                                      
-CONECT 1436 1434                                                      
-CONECT 1437 1432 1438                                                 
-CONECT 1438 1437 1439 1440 1441                                       
-CONECT 1439 1438                                                      
-CONECT 1440 1438                                                      
-CONECT 1441 1438 1442                                                 
-CONECT 1442 1441 1443 1444 1445                                       
-CONECT 1443 1442                                                      
-CONECT 1444 1442                                                      
-CONECT 1445 1464 1442 1446 1447                                       
-CONECT 1446 1445                                                      
-CONECT 1447 1445 1448                                                 
-CONECT 1448 1466 1450 1447 1449                                       
-CONECT 1449 1448                                                      
-CONECT 1450 1462 1448 1451                                            
-CONECT 1451 1450 1452 1453                                            
-CONECT 1452 1451                                                      
-CONECT 1453 1458 1451 1454                                            
-CONECT 1454 1456 1457 1453 1455                                       
-CONECT 1455 1454                                                      
-CONECT 1456 1454                                                      
-CONECT 1457 1454                                                      
-CONECT 1458 1453 1459 1460                                            
-CONECT 1459 1458                                                      
-CONECT 1460 1458 1461 1462                                            
-CONECT 1461 1460                                                      
-CONECT 1462 1450 1460 1463                                            
-CONECT 1463 1462                                                      
-CONECT 1464 1445 1465 1466 1469                                       
-CONECT 1465 1464                                                      
-CONECT 1466 1464 1448 1467 1468                                       
-CONECT 1467 1466                                                      
-CONECT 1468 1466                                                      
-CONECT 1469 1464 1470                                                 
-CONECT 1470 1469 1471 1472 1473                                       
-CONECT 1471 1470                                                      
-CONECT 1472 1470                                                      
-CONECT 1473 1474 1470                                                 
-CONECT 1474 1473 1476 1477 1475                                       
-CONECT 1475 1474                                                      
-CONECT 1476 1474                                                      
-CONECT 1477 1474 1478 1479 1496                                       
-CONECT 1478 1477                                                      
-CONECT 1479 1480 1477                                                 
-CONECT 1480 1479 1481 1482 1498                                       
-CONECT 1481 1480                                                      
-CONECT 1482 1483 1494 1480                                            
-CONECT 1483 1484 1482 1485                                            
-CONECT 1484 1483                                                      
-CONECT 1485 1483 1486 1490                                            
-CONECT 1486 1485 1487 1488 1489                                       
-CONECT 1487 1486                                                      
-CONECT 1488 1486                                                      
-CONECT 1489 1486                                                      
-CONECT 1490 1485 1491 1492                                            
-CONECT 1491 1490                                                      
-CONECT 1492 1490 1493 1494                                            
-CONECT 1493 1492                                                      
-CONECT 1494 1482 1492 1495                                            
-CONECT 1495 1494                                                      
-CONECT 1496 1477 1497 1498 1501                                       
-CONECT 1497 1496                                                      
-CONECT 1498 1496 1480 1499 1500                                       
-CONECT 1499 1498                                                      
-CONECT 1500 1498                                                      
-CONECT 1501 1496 1502                                                 
-CONECT 1502 1505 1504 1501 1503                                       
-CONECT 1503 1502                                                      
-CONECT 1504 1502                                                      
-CONECT 1505 1502 1506                                                 
-CONECT 1506 1505 1507 1508 1509                                       
-CONECT 1507 1506                                                      
-CONECT 1508 1506                                                      
-CONECT 1509 1506 1510 1511 1528                                       
-CONECT 1510 1509                                                      
-CONECT 1511 1509 1512                                                 
-CONECT 1512 1511 1513 1514 1530                                       
-CONECT 1513 1512                                                      
-CONECT 1514 1512 1515 1526                                            
-CONECT 1515 1514 1516 1517                                            
-CONECT 1516 1515                                                      
-CONECT 1517 1515 1518 1522                                            
-CONECT 1518 1517 1519 1520 1521                                       
-CONECT 1519 1518                                                      
-CONECT 1520 1518                                                      
-CONECT 1521 1518                                                      
-CONECT 1522 1517 1523 1524                                            
-CONECT 1523 1522                                                      
-CONECT 1524 1522 1525 1526                                            
-CONECT 1525 1524                                                      
-CONECT 1526 1514 1524 1527                                            
-CONECT 1527 1526                                                      
-CONECT 1528 1509 1529 1530 1533                                       
-CONECT 1529 1528                                                      
-CONECT 1530 1528 1512 1531 1532                                       
-CONECT 1531 1530                                                      
-CONECT 1532 1530                                                      
-CONECT 1533 1528 1534                                                 
-CONECT 1534 1533                                                      
-MASTER        0    0    0    0    0    0    0    0 1534    0 1534    0
-END
-
diff --git a/moldesign-examples/data/nuc.prmtop b/moldesign-examples/data/nuc.prmtop
deleted file mode 100644
index 1ba5c5f..0000000
--- a/moldesign-examples/data/nuc.prmtop
+++ /dev/null
@@ -1,7904 +0,0 @@
-%VERSION  VERSION_STAMP = V0001.000  DATE = 10/15/15  10:33:22                  
-%FLAG TITLE                                                                     
-%FORMAT(20a4)                                                                   
-default_name                                                                    
-%FLAG POINTERS                                                                  
-%FORMAT(10I8)                                                                   
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-%FLAG ATOM_NAME                                                                 
-%FORMAT(20a4)                                                                   
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-%FLAG CHARGE                                                                    
-%FORMAT(5E16.8)                                                                 
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-%FLAG ATOMIC_NUMBER                                                             
-%FORMAT(10I8)                                                                   
-       1       8       6       1       1       6       1       8       6       1
-       7       6       1       7       6       6       7       1       1       7
-       6       1       7       6       6       1       6       1       1       8
-      15       8       8       8       6       1       1       6       1       8
-       6       1       7       6       1       7       6       6       7       1
-       1       7       6       1       7       6       6       1       6       1
-       1       8      15       8       8       8       6       1       1       6
-       1       8       6       1       7       6       1       7       6       6
-       7       1       1       7       6       1       7       6       6       1
-       6       1       1       8      15       8       8       8       6       1
-       1       6       1       8       6       1       7       6       1       7
-       6       6       7       1       1       7       6       1       7       6
-       6       1       6       1       1       8      15       8       8       8
-       6       1       1       6       1       8       6       1       7       6
-       1       7       6       6       7       1       1       7       6       1
-       7       6       6       1       6       1       1       8      15       8
-       8       8       6       1       1       6       1       8       6       1
-       7       6       1       7       6       6       7       1       1       7
-       6       1       7       6       6       1       6       1       1       8
-      15       8       8       8       6       1       1       6       1       8
-       6       1       7       6       1       7       6       6       7       1
-       1       7       6       1       7       6       6       1       6       1
-       1       8      15       8       8       8       6       1       1       6
-       1       8       6       1       7       6       1       7       6       6
-       7       1       1       7       6       1       7       6       6       1
-       6       1       1       8      15       8       8       8       6       1
-       1       6       1       8       6       1       7       6       1       7
-       6       6       7       1       1       7       6       1       7       6
-       6       1       6       1       1       8      15       8       8       8
-       6       1       1       6       1       8       6       1       7       6
-       1       7       6       6       7       1       1       7       6       1
-       7       6       6       1       6       1       1       8      15       8
-       8       8       6       1       1       6       1       8       6       1
-       7       6       1       6       6       1       1       1       6       8
-       7       1       6       8       6       1       6       1       1       8
-      15       8       8       8       6       1       1       6       1       8
-       6       1       7       6       1       6       6       1       1       1
-       6       8       7       1       6       8       6       1       6       1
-       1       8      15       8       8       8       6       1       1       6
-       1       8       6       1       7       6       1       6       6       1
-       1       1       6       8       7       1       6       8       6       1
-       6       1       1       8      15       8       8       8       6       1
-       1       6       1       8       6       1       7       6       1       6
-       6       1       1       1       6       8       7       1       6       8
-       6       1       6       1       1       8      15       8       8       8
-       6       1       1       6       1       8       6       1       7       6
-       1       6       6       1       1       1       6       8       7       1
-       6       8       6       1       6       1       1       8      15       8
-       8       8       6       1       1       6       1       8       6       1
-       7       6       1       6       6       1       1       1       6       8
-       7       1       6       8       6       1       6       1       1       8
-      15       8       8       8       6       1       1       6       1       8
-       6       1       7       6       1       6       6       1       1       1
-       6       8       7       1       6       8       6       1       6       1
-       1       8      15       8       8       8       6       1       1       6
-       1       8       6       1       7       6       1       6       6       1
-       1       1       6       8       7       1       6       8       6       1
-       6       1       1       8      15       8       8       8       6       1
-       1       6       1       8       6       1       7       6       1       6
-       6       1       1       1       6       8       7       1       6       8
-       6       1       6       1       1       8      15       8       8       8
-       6       1       1       6       1       8       6       1       7       6
-       1       6       6       1       1       1       6       8       7       1
-       6       8       6       1       6       1       1       8      15       8
-       8       8       6       1       1       6       1       8       6       1
-       7       6       1       6       6       1       1       1       6       8
-       7       1       6       8       6       1       6       1       1       8
-      15       8       8       8       6       1       1       6       1       8
-       6       1       7       6       1       6       6       1       1       1
-       6       8       7       1       6       8       6       1       6       1
-       1       8      15       8       8       8       6       1       1       6
-       1       8       6       1       7       6       1       6       6       1
-       1       1       6       8       7       1       6       8       6       1
-       6       1       1       8      15       8       8       8       6       1
-       1       6       1       8       6       1       7       6       1       6
-       6       1       1       1       6       8       7       1       6       8
-       6       1       6       1       1       8       1       1       8       6
-       1       1       6       1       8       6       1       7       6       1
-       7       6       6       7       1       1       7       6       1       7
-       6       6       1       6       1       1       8      15       8       8
-       8       6       1       1       6       1       8       6       1       7
-       6       1       7       6       6       7       1       1       7       6
-       1       7       6       6       1       6       1       1       8      15
-       8       8       8       6       1       1       6       1       8       6
-       1       7       6       1       7       6       6       7       1       1
-       7       6       1       7       6       6       1       6       1       1
-       8      15       8       8       8       6       1       1       6       1
-       8       6       1       7       6       1       7       6       6       7
-       1       1       7       6       1       7       6       6       1       6
-       1       1       8      15       8       8       8       6       1       1
-       6       1       8       6       1       7       6       1       7       6
-       6       7       1       1       7       6       1       7       6       6
-       1       6       1       1       8      15       8       8       8       6
-       1       1       6       1       8       6       1       7       6       1
-       7       6       6       7       1       1       7       6       1       7
-       6       6       1       6       1       1       8      15       8       8
-       8       6       1       1       6       1       8       6       1       7
-       6       1       7       6       6       7       1       1       7       6
-       1       7       6       6       1       6       1       1       8      15
-       8       8       8       6       1       1       6       1       8       6
-       1       7       6       1       7       6       6       7       1       1
-       7       6       1       7       6       6       1       6       1       1
-       8      15       8       8       8       6       1       1       6       1
-       8       6       1       7       6       1       7       6       6       7
-       1       1       7       6       1       7       6       6       1       6
-       1       1       8      15       8       8       8       6       1       1
-       6       1       8       6       1       7       6       1       7       6
-       6       7       1       1       7       6       1       7       6       6
-       1       6       1       1       8      15       8       8       8       6
-       1       1       6       1       8       6       1       7       6       1
-       7       6       6       7       1       1       7       6       1       7
-       6       6       1       6       1       1       8      15       8       8
-       8       6       1       1       6       1       8       6       1       7
-       6       1       7       6       6       7       1       1       7       6
-       1       7       6       6       1       6       1       1       8      15
-       8       8       8       6       1       1       6       1       8       6
-       1       7       6       1       7       6       6       7       1       1
-       7       6       1       7       6       6       1       6       1       1
-       8      15       8       8       8       6       1       1       6       1
-       8       6       1       7       6       1       7       6       6       7
-       1       1       7       6       1       7       6       6       1       6
-       1       1       8      15       8       8       8       6       1       1
-       6       1       8       6       1       7       6       1       6       6
-       1       1       1       6       8       7       1       6       8       6
-       1       6       1       1       8      15       8       8       8       6
-       1       1       6       1       8       6       1       7       6       1
-       6       6       1       1       1       6       8       7       1       6
-       8       6       1       6       1       1       8      15       8       8
-       8       6       1       1       6       1       8       6       1       7
-       6       1       6       6       1       1       1       6       8       7
-       1       6       8       6       1       6       1       1       8      15
-       8       8       8       6       1       1       6       1       8       6
-       1       7       6       1       6       6       1       1       1       6
-       8       7       1       6       8       6       1       6       1       1
-       8      15       8       8       8       6       1       1       6       1
-       8       6       1       7       6       1       6       6       1       1
-       1       6       8       7       1       6       8       6       1       6
-       1       1       8      15       8       8       8       6       1       1
-       6       1       8       6       1       7       6       1       6       6
-       1       1       1       6       8       7       1       6       8       6
-       1       6       1       1       8      15       8       8       8       6
-       1       1       6       1       8       6       1       7       6       1
-       6       6       1       1       1       6       8       7       1       6
-       8       6       1       6       1       1       8      15       8       8
-       8       6       1       1       6       1       8       6       1       7
-       6       1       6       6       1       1       1       6       8       7
-       1       6       8       6       1       6       1       1       8      15
-       8       8       8       6       1       1       6       1       8       6
-       1       7       6       1       6       6       1       1       1       6
-       8       7       1       6       8       6       1       6       1       1
-       8      15       8       8       8       6       1       1       6       1
-       8       6       1       7       6       1       6       6       1       1
-       1       6       8       7       1       6       8       6       1       6
-       1       1       8       1
-%FLAG MASS                                                                      
-%FORMAT(5E16.8)                                                                 
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-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.20100000E+01  1.40100000E+01  1.00800000E+00  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.40100000E+01
-  1.00800000E+00  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.60000000E+01  3.09700000E+01  1.60000000E+01
-  1.60000000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.20100000E+01  1.40100000E+01  1.00800000E+00  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01
-  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
-  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.40100000E+01  1.00800000E+00
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
-  1.00800000E+00  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01
-  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01
-  1.40100000E+01  1.00800000E+00  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.00800000E+00
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  3.09700000E+01
-  1.60000000E+01  1.60000000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00
-  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.20100000E+01
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.20100000E+01  1.40100000E+01  1.00800000E+00  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.40100000E+01
-  1.00800000E+00  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.60000000E+01  3.09700000E+01  1.60000000E+01
-  1.60000000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.20100000E+01  1.40100000E+01  1.00800000E+00  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01
-  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
-  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.40100000E+01  1.00800000E+00
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
-  1.00800000E+00  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01
-  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01
-  1.40100000E+01  1.00800000E+00  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.00800000E+00
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  3.09700000E+01
-  1.60000000E+01  1.60000000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00
-  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.20100000E+01
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.20100000E+01  1.40100000E+01  1.00800000E+00  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.40100000E+01
-  1.00800000E+00  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.60000000E+01  3.09700000E+01  1.60000000E+01
-  1.60000000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.60000000E+01
-  1.40100000E+01  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.20100000E+01
-  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
-  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00
-  1.20100000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00
-  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
-  1.00800000E+00  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01
-  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.20100000E+01  1.00800000E+00
-  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.40100000E+01
-  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  3.09700000E+01
-  1.60000000E+01  1.60000000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00
-  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.20100000E+01
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01
-  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.00800000E+00  1.20100000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00
-  1.20100000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.60000000E+01  3.09700000E+01  1.60000000E+01
-  1.60000000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00
-  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.60000000E+01
-  1.40100000E+01  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.20100000E+01
-  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01
-  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00
-  1.20100000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00
-  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00
-  1.00800000E+00  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01
-  1.00800000E+00  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01
-  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.20100000E+01  1.00800000E+00
-  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.40100000E+01
-  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.60000000E+01  3.09700000E+01
-  1.60000000E+01  1.60000000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00
-  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.60000000E+01  1.20100000E+01
-  1.00800000E+00  1.40100000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.00800000E+00  1.20100000E+01
-  1.60000000E+01  1.40100000E+01  1.00800000E+00  1.20100000E+01  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.60000000E+01  3.09700000E+01  1.60000000E+01  1.60000000E+01  1.60000000E+01
-  1.20100000E+01  1.00800000E+00  1.00800000E+00  1.20100000E+01  1.00800000E+00
-  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.40100000E+01  1.20100000E+01
-  1.00800000E+00  1.20100000E+01  1.20100000E+01  1.00800000E+00  1.00800000E+00
-  1.00800000E+00  1.20100000E+01  1.60000000E+01  1.40100000E+01  1.00800000E+00
-  1.20100000E+01  1.60000000E+01  1.20100000E+01  1.00800000E+00  1.20100000E+01
-  1.00800000E+00  1.00800000E+00  1.60000000E+01  1.00800000E+00
-%FLAG ATOM_TYPE_INDEX                                                           
-%FORMAT(10I8)                                                                   
-       1       2       3       4       4       3       4       5       3       6
-       7       8       9       7       8       8       7      10      10       7
-       8       9       7       8       3       4       3      11      11       5
-      12      13      13       5       3       4       4       3       4       5
-       3       6       7       8       9       7       8       8       7      10
-      10       7       8       9       7       8       3       4       3      11
-      11       5      12      13      13       5       3       4       4       3
-       4       5       3       6       7       8       9       7       8       8
-       7      10      10       7       8       9       7       8       3       4
-       3      11      11       5      12      13      13       5       3       4
-       4       3       4       5       3       6       7       8       9       7
-       8       8       7      10      10       7       8       9       7       8
-       3       4       3      11      11       5      12      13      13       5
-       3       4       4       3       4       5       3       6       7       8
-       9       7       8       8       7      10      10       7       8       9
-       7       8       3       4       3      11      11       5      12      13
-      13       5       3       4       4       3       4       5       3       6
-       7       8       9       7       8       8       7      10      10       7
-       8       9       7       8       3       4       3      11      11       5
-      12      13      13       5       3       4       4       3       4       5
-       3       6       7       8       9       7       8       8       7      10
-      10       7       8       9       7       8       3       4       3      11
-      11       5      12      13      13       5       3       4       4       3
-       4       5       3       6       7       8       9       7       8       8
-       7      10      10       7       8       9       7       8       3       4
-       3      11      11       5      12      13      13       5       3       4
-       4       3       4       5       3       6       7       8       9       7
-       8       8       7      10      10       7       8       9       7       8
-       3       4       3      11      11       5      12      13      13       5
-       3       4       4       3       4       5       3       6       7       8
-       9       7       8       8       7      10      10       7       8       9
-       7       8       3       4       3      11      11       5      12      13
-      13       5       3       4       4       3       4       5       3       6
-       7       8      14       8       3      11      11      11       8      13
-       7      10       8      13       3       4       3      11      11       5
-      12      13      13       5       3       4       4       3       4       5
-       3       6       7       8      14       8       3      11      11      11
-       8      13       7      10       8      13       3       4       3      11
-      11       5      12      13      13       5       3       4       4       3
-       4       5       3       6       7       8      14       8       3      11
-      11      11       8      13       7      10       8      13       3       4
-       3      11      11       5      12      13      13       5       3       4
-       4       3       4       5       3       6       7       8      14       8
-       3      11      11      11       8      13       7      10       8      13
-       3       4       3      11      11       5      12      13      13       5
-       3       4       4       3       4       5       3       6       7       8
-      14       8       3      11      11      11       8      13       7      10
-       8      13       3       4       3      11      11       5      12      13
-      13       5       3       4       4       3       4       5       3       6
-       7       8      14       8       3      11      11      11       8      13
-       7      10       8      13       3       4       3      11      11       5
-      12      13      13       5       3       4       4       3       4       5
-       3       6       7       8      14       8       3      11      11      11
-       8      13       7      10       8      13       3       4       3      11
-      11       5      12      13      13       5       3       4       4       3
-       4       5       3       6       7       8      14       8       3      11
-      11      11       8      13       7      10       8      13       3       4
-       3      11      11       5      12      13      13       5       3       4
-       4       3       4       5       3       6       7       8      14       8
-       3      11      11      11       8      13       7      10       8      13
-       3       4       3      11      11       5      12      13      13       5
-       3       4       4       3       4       5       3       6       7       8
-      14       8       3      11      11      11       8      13       7      10
-       8      13       3       4       3      11      11       5      12      13
-      13       5       3       4       4       3       4       5       3       6
-       7       8      14       8       3      11      11      11       8      13
-       7      10       8      13       3       4       3      11      11       5
-      12      13      13       5       3       4       4       3       4       5
-       3       6       7       8      14       8       3      11      11      11
-       8      13       7      10       8      13       3       4       3      11
-      11       5      12      13      13       5       3       4       4       3
-       4       5       3       6       7       8      14       8       3      11
-      11      11       8      13       7      10       8      13       3       4
-       3      11      11       5      12      13      13       5       3       4
-       4       3       4       5       3       6       7       8      14       8
-       3      11      11      11       8      13       7      10       8      13
-       3       4       3      11      11       2       1       1       2       3
-       4       4       3       4       5       3       6       7       8       9
-       7       8       8       7      10      10       7       8       9       7
-       8       3       4       3      11      11       5      12      13      13
-       5       3       4       4       3       4       5       3       6       7
-       8       9       7       8       8       7      10      10       7       8
-       9       7       8       3       4       3      11      11       5      12
-      13      13       5       3       4       4       3       4       5       3
-       6       7       8       9       7       8       8       7      10      10
-       7       8       9       7       8       3       4       3      11      11
-       5      12      13      13       5       3       4       4       3       4
-       5       3       6       7       8       9       7       8       8       7
-      10      10       7       8       9       7       8       3       4       3
-      11      11       5      12      13      13       5       3       4       4
-       3       4       5       3       6       7       8       9       7       8
-       8       7      10      10       7       8       9       7       8       3
-       4       3      11      11       5      12      13      13       5       3
-       4       4       3       4       5       3       6       7       8       9
-       7       8       8       7      10      10       7       8       9       7
-       8       3       4       3      11      11       5      12      13      13
-       5       3       4       4       3       4       5       3       6       7
-       8       9       7       8       8       7      10      10       7       8
-       9       7       8       3       4       3      11      11       5      12
-      13      13       5       3       4       4       3       4       5       3
-       6       7       8       9       7       8       8       7      10      10
-       7       8       9       7       8       3       4       3      11      11
-       5      12      13      13       5       3       4       4       3       4
-       5       3       6       7       8       9       7       8       8       7
-      10      10       7       8       9       7       8       3       4       3
-      11      11       5      12      13      13       5       3       4       4
-       3       4       5       3       6       7       8       9       7       8
-       8       7      10      10       7       8       9       7       8       3
-       4       3      11      11       5      12      13      13       5       3
-       4       4       3       4       5       3       6       7       8       9
-       7       8       8       7      10      10       7       8       9       7
-       8       3       4       3      11      11       5      12      13      13
-       5       3       4       4       3       4       5       3       6       7
-       8       9       7       8       8       7      10      10       7       8
-       9       7       8       3       4       3      11      11       5      12
-      13      13       5       3       4       4       3       4       5       3
-       6       7       8       9       7       8       8       7      10      10
-       7       8       9       7       8       3       4       3      11      11
-       5      12      13      13       5       3       4       4       3       4
-       5       3       6       7       8       9       7       8       8       7
-      10      10       7       8       9       7       8       3       4       3
-      11      11       5      12      13      13       5       3       4       4
-       3       4       5       3       6       7       8      14       8       3
-      11      11      11       8      13       7      10       8      13       3
-       4       3      11      11       5      12      13      13       5       3
-       4       4       3       4       5       3       6       7       8      14
-       8       3      11      11      11       8      13       7      10       8
-      13       3       4       3      11      11       5      12      13      13
-       5       3       4       4       3       4       5       3       6       7
-       8      14       8       3      11      11      11       8      13       7
-      10       8      13       3       4       3      11      11       5      12
-      13      13       5       3       4       4       3       4       5       3
-       6       7       8      14       8       3      11      11      11       8
-      13       7      10       8      13       3       4       3      11      11
-       5      12      13      13       5       3       4       4       3       4
-       5       3       6       7       8      14       8       3      11      11
-      11       8      13       7      10       8      13       3       4       3
-      11      11       5      12      13      13       5       3       4       4
-       3       4       5       3       6       7       8      14       8       3
-      11      11      11       8      13       7      10       8      13       3
-       4       3      11      11       5      12      13      13       5       3
-       4       4       3       4       5       3       6       7       8      14
-       8       3      11      11      11       8      13       7      10       8
-      13       3       4       3      11      11       5      12      13      13
-       5       3       4       4       3       4       5       3       6       7
-       8      14       8       3      11      11      11       8      13       7
-      10       8      13       3       4       3      11      11       5      12
-      13      13       5       3       4       4       3       4       5       3
-       6       7       8      14       8       3      11      11      11       8
-      13       7      10       8      13       3       4       3      11      11
-       5      12      13      13       5       3       4       4       3       4
-       5       3       6       7       8      14       8       3      11      11
-      11       8      13       7      10       8      13       3       4       3
-      11      11       2       1
-%FLAG NUMBER_EXCLUDED_ATOMS                                                     
-%FORMAT(10I8)                                                                   
-       5       7      10       5       4      12       6      11      14       7
-      12       7       3       6       8       8       5       2       1       4
-       3       2       1       1       9       5       4       2       1       5
-       7       3       2       7      10       5       4      12       6      11
-      14       7      12       7       3       6       8       8       5       2
-       1       4       3       2       1       1       9       5       4       2
-       1       5       7       3       2       7      10       5       4      12
-       6      11      14       7      12       7       3       6       8       8
-       5       2       1       4       3       2       1       1       9       5
-       4       2       1       5       7       3       2       7      10       5
-       4      12       6      11      14       7      12       7       3       6
-       8       8       5       2       1       4       3       2       1       1
-       9       5       4       2       1       5       7       3       2       7
-      10       5       4      12       6      11      14       7      12       7
-       3       6       8       8       5       2       1       4       3       2
-       1       1       9       5       4       2       1       5       7       3
-       2       7      10       5       4      12       6      11      14       7
-      12       7       3       6       8       8       5       2       1       4
-       3       2       1       1       9       5       4       2       1       5
-       7       3       2       7      10       5       4      12       6      11
-      14       7      12       7       3       6       8       8       5       2
-       1       4       3       2       1       1       9       5       4       2
-       1       5       7       3       2       7      10       5       4      12
-       6      11      14       7      12       7       3       6       8       8
-       5       2       1       4       3       2       1       1       9       5
-       4       2       1       5       7       3       2       7      10       5
-       4      12       6      11      14       7      12       7       3       6
-       8       8       5       2       1       4       3       2       1       1
-       9       5       4       2       1       5       7       3       2       7
-      10       5       4      12       6      11      14       7      12       7
-       3       6       8       8       5       2       1       4       3       2
-       1       1       9       5       4       2       1       5       7       3
-       2       7      10       5       4      12       6      11      14       7
-      13      12       4       9       6       3       2       1       5       3
-       3       2       2       1       9       5       4       2       1       5
-       7       3       2       7      10       5       4      12       6      11
-      14       7      13      12       4       9       6       3       2       1
-       5       3       3       2       2       1       9       5       4       2
-       1       5       7       3       2       7      10       5       4      12
-       6      11      14       7      13      12       4       9       6       3
-       2       1       5       3       3       2       2       1       9       5
-       4       2       1       5       7       3       2       7      10       5
-       4      12       6      11      14       7      13      12       4       9
-       6       3       2       1       5       3       3       2       2       1
-       9       5       4       2       1       5       7       3       2       7
-      10       5       4      12       6      11      14       7      13      12
-       4       9       6       3       2       1       5       3       3       2
-       2       1       9       5       4       2       1       5       7       3
-       2       7      10       5       4      12       6      11      14       7
-      13      12       4       9       6       3       2       1       5       3
-       3       2       2       1       9       5       4       2       1       5
-       7       3       2       7      10       5       4      12       6      11
-      14       7      13      12       4       9       6       3       2       1
-       5       3       3       2       2       1       9       5       4       2
-       1       5       7       3       2       7      10       5       4      12
-       6      11      14       7      13      12       4       9       6       3
-       2       1       5       3       3       2       2       1       9       5
-       4       2       1       5       7       3       2       7      10       5
-       4      12       6      11      14       7      13      12       4       9
-       6       3       2       1       5       3       3       2       2       1
-       9       5       4       2       1       5       7       3       2       7
-      10       5       4      12       6      11      14       7      13      12
-       4       9       6       3       2       1       5       3       3       2
-       2       1       9       5       4       2       1       5       7       3
-       2       7      10       5       4      12       6      11      14       7
-      13      12       4       9       6       3       2       1       5       3
-       3       2       2       1       9       5       4       2       1       5
-       7       3       2       7      10       5       4      12       6      11
-      14       7      13      12       4       9       6       3       2       1
-       5       3       3       2       2       1       9       5       4       2
-       1       5       7       3       2       7      10       5       4      12
-       6      11      14       7      13      12       4       9       6       3
-       2       1       5       3       3       2       2       1       9       5
-       4       2       1       5       7       3       2       7      10       5
-       4      12       6      11      14       7      13      12       4       9
-       6       3       2       1       5       3       3       2       2       1
-       6       5       4       2       1       1       1       5       7      10
-       5       4      12       6      11      14       7      12       7       3
-       6       8       8       5       2       1       4       3       2       1
-       1       9       5       4       2       1       5       7       3       2
-       7      10       5       4      12       6      11      14       7      12
-       7       3       6       8       8       5       2       1       4       3
-       2       1       1       9       5       4       2       1       5       7
-       3       2       7      10       5       4      12       6      11      14
-       7      12       7       3       6       8       8       5       2       1
-       4       3       2       1       1       9       5       4       2       1
-       5       7       3       2       7      10       5       4      12       6
-      11      14       7      12       7       3       6       8       8       5
-       2       1       4       3       2       1       1       9       5       4
-       2       1       5       7       3       2       7      10       5       4
-      12       6      11      14       7      12       7       3       6       8
-       8       5       2       1       4       3       2       1       1       9
-       5       4       2       1       5       7       3       2       7      10
-       5       4      12       6      11      14       7      12       7       3
-       6       8       8       5       2       1       4       3       2       1
-       1       9       5       4       2       1       5       7       3       2
-       7      10       5       4      12       6      11      14       7      12
-       7       3       6       8       8       5       2       1       4       3
-       2       1       1       9       5       4       2       1       5       7
-       3       2       7      10       5       4      12       6      11      14
-       7      12       7       3       6       8       8       5       2       1
-       4       3       2       1       1       9       5       4       2       1
-       5       7       3       2       7      10       5       4      12       6
-      11      14       7      12       7       3       6       8       8       5
-       2       1       4       3       2       1       1       9       5       4
-       2       1       5       7       3       2       7      10       5       4
-      12       6      11      14       7      12       7       3       6       8
-       8       5       2       1       4       3       2       1       1       9
-       5       4       2       1       5       7       3       2       7      10
-       5       4      12       6      11      14       7      12       7       3
-       6       8       8       5       2       1       4       3       2       1
-       1       9       5       4       2       1       5       7       3       2
-       7      10       5       4      12       6      11      14       7      12
-       7       3       6       8       8       5       2       1       4       3
-       2       1       1       9       5       4       2       1       5       7
-       3       2       7      10       5       4      12       6      11      14
-       7      12       7       3       6       8       8       5       2       1
-       4       3       2       1       1       9       5       4       2       1
-       5       7       3       2       7      10       5       4      12       6
-      11      14       7      12       7       3       6       8       8       5
-       2       1       4       3       2       1       1       9       5       4
-       2       1       5       7       3       2       7      10       5       4
-      12       6      11      14       7      13      12       4       9       6
-       3       2       1       5       3       3       2       2       1       9
-       5       4       2       1       5       7       3       2       7      10
-       5       4      12       6      11      14       7      13      12       4
-       9       6       3       2       1       5       3       3       2       2
-       1       9       5       4       2       1       5       7       3       2
-       7      10       5       4      12       6      11      14       7      13
-      12       4       9       6       3       2       1       5       3       3
-       2       2       1       9       5       4       2       1       5       7
-       3       2       7      10       5       4      12       6      11      14
-       7      13      12       4       9       6       3       2       1       5
-       3       3       2       2       1       9       5       4       2       1
-       5       7       3       2       7      10       5       4      12       6
-      11      14       7      13      12       4       9       6       3       2
-       1       5       3       3       2       2       1       9       5       4
-       2       1       5       7       3       2       7      10       5       4
-      12       6      11      14       7      13      12       4       9       6
-       3       2       1       5       3       3       2       2       1       9
-       5       4       2       1       5       7       3       2       7      10
-       5       4      12       6      11      14       7      13      12       4
-       9       6       3       2       1       5       3       3       2       2
-       1       9       5       4       2       1       5       7       3       2
-       7      10       5       4      12       6      11      14       7      13
-      12       4       9       6       3       2       1       5       3       3
-       2       2       1       9       5       4       2       1       5       7
-       3       2       7      10       5       4      12       6      11      14
-       7      13      12       4       9       6       3       2       1       5
-       3       3       2       2       1       9       5       4       2       1
-       5       7       3       2       7      10       5       4      12       6
-      11      14       7      13      12       4       9       6       3       2
-       1       5       3       3       2       2       1       6       5       4
-       2       1       1       1
-%FLAG NONBONDED_PARM_INDEX                                                      
-%FORMAT(10I8)                                                                   
-       1       2       4       7      11      16      22      29      37      46
-      56      67      79      92       2       3       5       8      12      17
-      23      30      38      47      57      68      80      93       4       5
-       6       9      13      18      24      31      39      48      58      69
-      81      94       7       8       9      10      14      19      25      32
-      40      49      59      70      82      95      11      12      13      14
-      15      20      26      33      41      50      60      71      83      96
-      16      17      18      19      20      21      27      34      42      51
-      61      72      84      97      22      23      24      25      26      27
-      28      35      43      52      62      73      85      98      29      30
-      31      32      33      34      35      36      44      53      63      74
-      86      99      37      38      39      40      41      42      43      44
-      45      54      64      75      87     100      46      47      48      49
-      50      51      52      53      54      55      65      76      88     101
-      56      57      58      59      60      61      62      63      64      65
-      66      77      89     102      67      68      69      70      71      72
-      73      74      75      76      77      78      90     103      79      80
-      81      82      83      84      85      86      87      88      89      90
-      91     104      92      93      94      95      96      97      98      99
-     100     101     102     103     104     105
-%FLAG RESIDUE_LABEL                                                             
-%FORMAT(20a4)                                                                   
-DA5 DA  DA  DA  DA  DA  DA  DA  DA  DA  DT  DT  DT  DT  DT  DT  DT  DT  DT  DT  
-DT  DT  DT  DT3 DA5 DA  DA  DA  DA  DA  DA  DA  DA  DA  DA  DA  DA  DA  DT  DT  
-DT  DT  DT  DT  DT  DT  DT  DT3 
-%FLAG RESIDUE_POINTER                                                           
-%FORMAT(10I8)                                                                   
-       1      31      63      95     127     159     191     223     255     287
-     319     351     383     415     447     479     511     543     575     607
-     639     671     703     735     768     798     830     862     894     926
-     958     990    1022    1054    1086    1118    1150    1182    1214    1246
-    1278    1310    1342    1374    1406    1438    1470    1502
-%FLAG BOND_FORCE_CONSTANT                                                       
-%FORMAT(5E16.8)                                                                 
-  2.30000000E+02  3.40000000E+02  3.40000000E+02  3.10000000E+02  3.20000000E+02
-  4.61000000E+02  3.67000000E+02  5.02000000E+02  4.34000000E+02  4.81000000E+02
-  4.83000000E+02  4.69000000E+02  5.20000000E+02  4.14000000E+02  3.67000000E+02
-  5.29000000E+02  4.40000000E+02  4.36000000E+02  3.40000000E+02  3.37000000E+02
-  3.40000000E+02  3.10000000E+02  3.20000000E+02  5.53000000E+02  3.20000000E+02
-  5.25000000E+02  5.70000000E+02  4.34000000E+02  4.18000000E+02  3.17000000E+02
-  4.10000000E+02  3.67000000E+02  5.49000000E+02  4.48000000E+02  4.24000000E+02
-  3.20000000E+02
-%FLAG BOND_EQUIL_VALUE                                                          
-%FORMAT(5E16.8)                                                                 
-  1.61000000E+00  1.09000000E+00  1.09000000E+00  1.52600000E+00  1.41000000E+00
-  1.35400000E+00  1.08000000E+00  1.32400000E+00  1.01000000E+00  1.34000000E+00
-  1.33900000E+00  1.40400000E+00  1.37000000E+00  1.39100000E+00  1.08000000E+00
-  1.30400000E+00  1.37100000E+00  1.37400000E+00  1.09000000E+00  1.47500000E+00
-  1.09000000E+00  1.52600000E+00  1.41000000E+00  9.60000000E-01  1.41000000E+00
-  1.48000000E+00  1.22900000E+00  1.01000000E+00  1.38800000E+00  1.51000000E+00
-  1.44400000E+00  1.08000000E+00  1.35000000E+00  1.36500000E+00  1.38300000E+00
-  1.41000000E+00
-%FLAG ANGLE_FORCE_CONSTANT                                                      
-%FORMAT(5E16.8)                                                                 
-  1.00000000E+02  4.50000000E+01  3.50000000E+01  5.00000000E+01  5.00000000E+01
-  5.00000000E+01  5.00000000E+01  1.00000000E+02  5.00000000E+01  7.00000000E+01
-  7.00000000E+01  3.50000000E+01  7.00000000E+01  6.30000000E+01  5.00000000E+01
-  7.00000000E+01  7.00000000E+01  7.00000000E+01  7.00000000E+01  7.00000000E+01
-  7.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01  5.00000000E+01
-  5.00000000E+01  7.00000000E+01  7.00000000E+01  7.00000000E+01  5.00000000E+01
-  5.00000000E+01  7.00000000E+01  7.00000000E+01  4.00000000E+01  5.00000000E+01
-  5.00000000E+01  6.00000000E+01  5.00000000E+01  3.50000000E+01  5.00000000E+01
-  5.00000000E+01  4.00000000E+01  5.00000000E+01  5.00000000E+01  5.50000000E+01
-  5.00000000E+01  5.00000000E+01  1.40000000E+02  1.00000000E+02  5.00000000E+01
-  8.00000000E+01  7.00000000E+01  7.00000000E+01  5.00000000E+01  8.00000000E+01
-  7.00000000E+01  5.00000000E+01  7.00000000E+01  7.00000000E+01  6.30000000E+01
-  5.00000000E+01  7.00000000E+01  7.00000000E+01  8.00000000E+01  7.00000000E+01
-  7.00000000E+01  5.00000000E+01  5.00000000E+01  5.50000000E+01
-%FLAG ANGLE_EQUIL_VALUE                                                         
-%FORMAT(5E16.8)                                                                 
-  1.88897066E+00  1.79070858E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00
-  1.91113635E+00  1.91113635E+00  2.10312265E+00  2.01498349E+00  1.93731630E+00
-  2.25322103E+00  2.09439600E+00  2.08217869E+00  2.04727209E+00  2.09439600E+00
-  2.06996138E+00  2.15548255E+00  2.04727209E+00  2.22878641E+00  2.31081692E+00
-  1.92684432E+00  2.14762857E+00  1.83957782E+00  1.81165254E+00  1.91113635E+00
-  2.14762857E+00  1.98793087E+00  1.85354046E+00  2.20260646E+00  1.91113635E+00
-  1.91113635E+00  2.24798504E+00  2.19562514E+00  1.91113635E+00  1.91113635E+00
-  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00
-  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00
-  1.91113635E+00  1.91113635E+00  2.09265067E+00  2.10312265E+00  2.03854544E+00
-  2.10486798E+00  2.20609712E+00  2.08916001E+00  1.91113635E+00  2.18689849E+00
-  1.99142153E+00  2.08916001E+00  2.12232128E+00  2.08916001E+00  2.10661331E+00
-  2.07868803E+00  2.11533996E+00  2.01411082E+00  2.11010397E+00  2.11533996E+00
-  2.05250808E+00  1.91113635E+00  1.91113635E+00  1.89368305E+00
-%FLAG DIHEDRAL_FORCE_CONSTANT                                                   
-%FORMAT(5E16.8)                                                                 
-  1.85181000E-01  1.25653100E+00  3.54858000E-01  2.50000000E-01  0.00000000E+00
-  3.83333333E-01  1.55555556E-01  2.50000000E-01  1.20000000E+00  0.00000000E+00
-  6.80000000E+00  3.50000000E+00  2.40000000E+00  4.80000000E+00  5.45000000E+00
-  4.15000000E+00  1.70000000E+00  1.00000000E+01  1.65000000E+00  2.55000000E+00
-  1.00000000E-01  3.83000000E-01  1.17500000E+00  1.44000000E-01  2.50000000E+00
-  6.50000000E-01  2.00000000E-01  2.50000000E-01  1.80000000E-01  1.60000000E-01
-  1.17804000E+00  9.21020000E-02  9.62830000E-01  1.66666667E-01  1.35000000E+00
-  2.17500000E+00  1.85000000E+00  6.65000000E+00  1.45000000E+00  1.15000000E+00
-  3.80000000E-01  3.00000000E-01  1.10000000E+00  1.00000000E+00  1.05000000E+01
-%FLAG DIHEDRAL_PERIODICITY                                                      
-%FORMAT(5E16.8)                                                                 
-  1.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+00  3.00000000E+00
-  3.00000000E+00  3.00000000E+00  3.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  3.00000000E+00  2.00000000E+00  3.00000000E+00  1.00000000E+00
-  2.00000000E+00  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00
-  1.00000000E+00  2.00000000E+00  3.00000000E+00  3.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  1.00000000E+00
-  3.00000000E+00  3.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-%FLAG DIHEDRAL_PHASE                                                            
-%FORMAT(5E16.8)                                                                 
-  5.54929070E-01  6.14285649E+00  6.23514744E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
-  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
-  3.14159400E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00  0.00000000E+00
-  3.33317067E+00  5.15976777E+00  6.07541257E+00  0.00000000E+00  3.14159400E+00
-  3.14159400E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00  0.00000000E+00
-  3.14159400E+00  0.00000000E+00  3.14159400E+00  3.14159400E+00  3.14159400E+00
-%FLAG SCEE_SCALE_FACTOR                                                         
-%FORMAT(5E16.8)                                                                 
-  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
-  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
-  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
-  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
-  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
-  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
-  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
-  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00  1.20000000E+00
-  1.20000000E+00  1.20000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-%FLAG SCNB_SCALE_FACTOR                                                         
-%FORMAT(5E16.8)                                                                 
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00  2.00000000E+00
-  2.00000000E+00  2.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-%FLAG SOLTY                                                                     
-%FORMAT(5E16.8)                                                                 
-  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00  0.00000000E+00
-%FLAG LENNARD_JONES_ACOEF                                                       
-%FORMAT(5E16.8)                                                                 
-  0.00000000E+00  0.00000000E+00  5.81803229E+05  0.00000000E+00  7.91544157E+05
-  1.04308023E+06  0.00000000E+00  4.66922514E+04  6.78771368E+04  3.25969625E+03
-  0.00000000E+00  4.58874091E+05  6.28541240E+05  3.63097246E+04  3.61397723E+05
-  0.00000000E+00  3.15360051E+04  4.68930885E+04  2.09814978E+03  2.44050579E+04
-  1.32801250E+03  0.00000000E+00  7.44975864E+05  9.95480466E+05  6.20665997E+04
-  5.89818288E+05  4.24594555E+04  9.44293233E+05  0.00000000E+00  7.01803794E+05
-  9.24822270E+05  6.01816484E+04  5.57281136E+05  4.15766412E+04  8.82619071E+05
-  8.19971662E+05  0.00000000E+00  4.09427581E+04  5.98885646E+04  2.82099197E+03
-  3.17965283E+04  1.80748014E+03  5.46147253E+04  5.30987710E+04  2.43828624E+03
-  0.00000000E+00  1.40467023E+03  2.56678134E+03  5.94667300E+01  1.03954408E+03
-  3.20009193E+01  2.12601181E+03  2.27577561E+03  4.90239937E+01  1.39982777E-01
-  0.00000000E+00  6.82786631E+04  9.71708117E+04  4.98586848E+03  5.33379252E+04
-  3.25969625E+03  8.96776989E+04  8.61541883E+04  4.33325458E+03  1.07193646E+02
-  7.51607703E+03  0.00000000E+00  1.98683736E+06  2.54188684E+06  1.81087383E+05
-  1.58759528E+06  1.27716552E+05  2.45746558E+06  2.25370349E+06  1.60682053E+05
-  8.41065839E+03  2.54238516E+05  6.02589390E+06  0.00000000E+00  4.71003287E+05
-  6.47841731E+05  3.69471530E+04  3.70622491E+05  2.47595516E+04  6.06829342E+05
-  5.74393458E+05  3.23283631E+04  1.02595236E+03  5.44261042E+04  1.64263766E+06
-  3.79876399E+05  0.00000000E+00  4.96707306E+04  7.18621074E+04  3.50301067E+03
-  3.86654993E+04  2.26273716E+03  6.58473870E+04  6.37148278E+04  3.03448006E+03
-  6.63368273E+01  5.34045360E+03  1.90880272E+05  3.93690817E+04  3.76169105E+03
-%FLAG LENNARD_JONES_BCOEF                                                       
-%FORMAT(5E16.8)                                                                 
-  0.00000000E+00  0.00000000E+00  6.99746810E+02  0.00000000E+00  6.93079947E+02
-  6.75612247E+02  0.00000000E+00  1.03606917E+02  1.06076943E+02  1.43076527E+01
-  0.00000000E+00  5.89183300E+02  5.85549272E+02  8.66220817E+01  4.95732238E+02
-  0.00000000E+00  8.51470647E+01  8.81685417E+01  1.14788417E+01  7.10161395E+01
-  9.13231543E+00  0.00000000E+00  7.50714425E+02  7.36907417E+02  1.13252061E+02
-  6.33305958E+02  9.36708259E+01  8.01323529E+02  0.00000000E+00  6.14502845E+02
-  5.99015525E+02  9.40505980E+01  5.19163331E+02  7.81725398E+01  6.53361429E+02
-  5.31102864E+02  0.00000000E+00  9.59185913E+01  9.85097219E+01  1.31591746E+01
-  8.01410250E+01  1.05333009E+01  1.05031585E+02  8.73413012E+01  1.20953369E+01
-  0.00000000E+00  1.79702257E+01  2.06278363E+01  1.93248820E+00  1.46567808E+01
-  1.41762397E+00  2.09604198E+01  1.82891803E+01  1.73473071E+00  9.37598976E-02
-  0.00000000E+00  1.25287818E+02  1.26919150E+02  1.76949863E+01  1.04986921E+02
-  1.43076527E+01  1.36131731E+02  1.12529845E+02  1.63092814E+01  2.59456373E+00
-  2.17257828E+01  0.00000000E+00  1.27682121E+03  1.22636552E+03  2.01468199E+02
-  1.08210555E+03  1.69194406E+02  1.34630496E+03  1.08732781E+03  1.87626421E+02
-  4.34187588E+01  2.38716853E+02  2.19561270E+03  0.00000000E+00  6.29300710E+02
-  6.26720080E+02  9.21192136E+01  5.29252520E+02  7.54103785E+01  6.77220874E+02
-  5.55666448E+02  8.51921330E+01  1.53505284E+01  1.11805549E+02  1.16041466E+03
-  5.64885984E+02  0.00000000E+00  1.05648788E+02  1.07908863E+02  1.46638650E+01
-  8.83744760E+01  1.17854122E+01  1.15327881E+02  9.56748258E+01  1.34932874E+01
-  2.01792524E+00  1.81057616E+01  2.04498832E+02  9.40124296E+01  1.50233639E+01
-%FLAG BONDS_INC_HYDROGEN                                                        
-%FORMAT(10I8)                                                                   
-      78      81       2      78      84       2      72      75       3      60
-      63       7      48      51       9      48      54       9      33      36
-      15      24      27      19      15      18       3       6       9      21
-       6      12      21       0       3      24     174     177       2     174
-     180       2     168     171       3     156     159       7     144     147
-       9     144     150       9     129     132      15     120     123      19
-     111     114       3     102     105      21     102     108      21     270
-     273       2     270     276       2     264     267       3     252     255
-       7     240     243       9     240     246       9     225     228      15
-     216     219      19     207     210       3     198     201      21     198
-     204      21     366     369       2     366     372       2     360     363
-       3     348     351       7     336     339       9     336     342       9
-     321     324      15     312     315      19     303     306       3     294
-     297      21     294     300      21     462     465       2     462     468
-       2     456     459       3     444     447       7     432     435       9
-     432     438       9     417     420      15     408     411      19     399
-     402       3     390     393      21     390     396      21     558     561
-       2     558     564       2     552     555       3     540     543       7
-     528     531       9     528     534       9     513     516      15     504
-     507      19     495     498       3     486     489      21     486     492
-      21     654     657       2     654     660       2     648     651       3
-     636     639       7     624     627       9     624     630       9     609
-     612      15     600     603      19     591     594       3     582     585
-      21     582     588      21     750     753       2     750     756       2
-     744     747       3     732     735       7     720     723       9     720
-     726       9     705     708      15     696     699      19     687     690
-       3     678     681      21     678     684      21     846     849       2
-     846     852       2     840     843       3     828     831       7     816
-     819       9     816     822       9     801     804      15     792     795
-      19     783     786       3     774     777      21     774     780      21
-     942     945       2     942     948       2     936     939       3     924
-     927       7     912     915       9     912     918       9     897     900
-      15     888     891      19     879     882       3     870     873      21
-     870     876      21    1038    1041       2    1038    1044       2    1032
-    1035       3    1020    1023      28    1002    1005       2    1002    1008
-       2    1002    1011       2     993     996      32     984     987      19
-     975     978       3     966     969      21     966     972      21    1134
-    1137       2    1134    1140       2    1128    1131       3    1116    1119
-      28    1098    1101       2    1098    1104       2    1098    1107       2
-    1089    1092      32    1080    1083      19    1071    1074       3    1062
-    1065      21    1062    1068      21    1230    1233       2    1230    1236
-       2    1224    1227       3    1212    1215      28    1194    1197       2
-    1194    1200       2    1194    1203       2    1185    1188      32    1176
-    1179      19    1167    1170       3    1158    1161      21    1158    1164
-      21    1326    1329       2    1326    1332       2    1320    1323       3
-    1308    1311      28    1290    1293       2    1290    1296       2    1290
-    1299       2    1281    1284      32    1272    1275      19    1263    1266
-       3    1254    1257      21    1254    1260      21    1422    1425       2
-    1422    1428       2    1416    1419       3    1404    1407      28    1386
-    1389       2    1386    1392       2    1386    1395       2    1377    1380
-      32    1368    1371      19    1359    1362       3    1350    1353      21
-    1350    1356      21    1518    1521       2    1518    1524       2    1512
-    1515       3    1500    1503      28    1482    1485       2    1482    1488
-       2    1482    1491       2    1473    1476      32    1464    1467      19
-    1455    1458       3    1446    1449      21    1446    1452      21    1614
-    1617       2    1614    1620       2    1608    1611       3    1596    1599
-      28    1578    1581       2    1578    1584       2    1578    1587       2
-    1569    1572      32    1560    1563      19    1551    1554       3    1542
-    1545      21    1542    1548      21    1710    1713       2    1710    1716
-       2    1704    1707       3    1692    1695      28    1674    1677       2
-    1674    1680       2    1674    1683       2    1665    1668      32    1656
-    1659      19    1647    1650       3    1638    1641      21    1638    1644
-      21    1806    1809       2    1806    1812       2    1800    1803       3
-    1788    1791      28    1770    1773       2    1770    1776       2    1770
-    1779       2    1761    1764      32    1752    1755      19    1743    1746
-       3    1734    1737      21    1734    1740      21    1902    1905       2
-    1902    1908       2    1896    1899       3    1884    1887      28    1866
-    1869       2    1866    1872       2    1866    1875       2    1857    1860
-      32    1848    1851      19    1839    1842       3    1830    1833      21
-    1830    1836      21    1998    2001       2    1998    2004       2    1992
-    1995       3    1980    1983      28    1962    1965       2    1962    1968
-       2    1962    1971       2    1953    1956      32    1944    1947      19
-    1935    1938       3    1926    1929      21    1926    1932      21    2094
-    2097       2    2094    2100       2    2088    2091       3    2076    2079
-      28    2058    2061       2    2058    2064       2    2058    2067       2
-    2049    2052      32    2040    2043      19    2031    2034       3    2022
-    2025      21    2022    2028      21    2190    2193       2    2190    2196
-       2    2184    2187       3    2172    2175      28    2154    2157       2
-    2154    2160       2    2154    2163       2    2145    2148      32    2136
-    2139      19    2127    2130       3    2118    2121      21    2118    2124
-      21    2295    2298      24    2286    2289       2    2286    2292       2
-    2280    2283       3    2268    2271      28    2250    2253       2    2250
-    2256       2    2250    2259       2    2241    2244      32    2232    2235
-      19    2223    2226       3    2214    2217      21    2214    2220      21
-    2379    2382       2    2379    2385       2    2373    2376       3    2361
-    2364       7    2349    2352       9    2349    2355       9    2334    2337
-      15    2325    2328      19    2316    2319       3    2307    2310      21
-    2307    2313      21    2301    2304      24    2475    2478       2    2475
-    2481       2    2469    2472       3    2457    2460       7    2445    2448
-       9    2445    2451       9    2430    2433      15    2421    2424      19
-    2412    2415       3    2403    2406      21    2403    2409      21    2571
-    2574       2    2571    2577       2    2565    2568       3    2553    2556
-       7    2541    2544       9    2541    2547       9    2526    2529      15
-    2517    2520      19    2508    2511       3    2499    2502      21    2499
-    2505      21    2667    2670       2    2667    2673       2    2661    2664
-       3    2649    2652       7    2637    2640       9    2637    2643       9
-    2622    2625      15    2613    2616      19    2604    2607       3    2595
-    2598      21    2595    2601      21    2763    2766       2    2763    2769
-       2    2757    2760       3    2745    2748       7    2733    2736       9
-    2733    2739       9    2718    2721      15    2709    2712      19    2700
-    2703       3    2691    2694      21    2691    2697      21    2859    2862
-       2    2859    2865       2    2853    2856       3    2841    2844       7
-    2829    2832       9    2829    2835       9    2814    2817      15    2805
-    2808      19    2796    2799       3    2787    2790      21    2787    2793
-      21    2955    2958       2    2955    2961       2    2949    2952       3
-    2937    2940       7    2925    2928       9    2925    2931       9    2910
-    2913      15    2901    2904      19    2892    2895       3    2883    2886
-      21    2883    2889      21    3051    3054       2    3051    3057       2
-    3045    3048       3    3033    3036       7    3021    3024       9    3021
-    3027       9    3006    3009      15    2997    3000      19    2988    2991
-       3    2979    2982      21    2979    2985      21    3147    3150       2
-    3147    3153       2    3141    3144       3    3129    3132       7    3117
-    3120       9    3117    3123       9    3102    3105      15    3093    3096
-      19    3084    3087       3    3075    3078      21    3075    3081      21
-    3243    3246       2    3243    3249       2    3237    3240       3    3225
-    3228       7    3213    3216       9    3213    3219       9    3198    3201
-      15    3189    3192      19    3180    3183       3    3171    3174      21
-    3171    3177      21    3339    3342       2    3339    3345       2    3333
-    3336       3    3321    3324       7    3309    3312       9    3309    3315
-       9    3294    3297      15    3285    3288      19    3276    3279       3
-    3267    3270      21    3267    3273      21    3435    3438       2    3435
-    3441       2    3429    3432       3    3417    3420       7    3405    3408
-       9    3405    3411       9    3390    3393      15    3381    3384      19
-    3372    3375       3    3363    3366      21    3363    3369      21    3531
-    3534       2    3531    3537       2    3525    3528       3    3513    3516
-       7    3501    3504       9    3501    3507       9    3486    3489      15
-    3477    3480      19    3468    3471       3    3459    3462      21    3459
-    3465      21    3627    3630       2    3627    3633       2    3621    3624
-       3    3609    3612       7    3597    3600       9    3597    3603       9
-    3582    3585      15    3573    3576      19    3564    3567       3    3555
-    3558      21    3555    3561      21    3723    3726       2    3723    3729
-       2    3717    3720       3    3705    3708      28    3687    3690       2
-    3687    3693       2    3687    3696       2    3678    3681      32    3669
-    3672      19    3660    3663       3    3651    3654      21    3651    3657
-      21    3819    3822       2    3819    3825       2    3813    3816       3
-    3801    3804      28    3783    3786       2    3783    3789       2    3783
-    3792       2    3774    3777      32    3765    3768      19    3756    3759
-       3    3747    3750      21    3747    3753      21    3915    3918       2
-    3915    3921       2    3909    3912       3    3897    3900      28    3879
-    3882       2    3879    3885       2    3879    3888       2    3870    3873
-      32    3861    3864      19    3852    3855       3    3843    3846      21
-    3843    3849      21    4011    4014       2    4011    4017       2    4005
-    4008       3    3993    3996      28    3975    3978       2    3975    3981
-       2    3975    3984       2    3966    3969      32    3957    3960      19
-    3948    3951       3    3939    3942      21    3939    3945      21    4107
-    4110       2    4107    4113       2    4101    4104       3    4089    4092
-      28    4071    4074       2    4071    4077       2    4071    4080       2
-    4062    4065      32    4053    4056      19    4044    4047       3    4035
-    4038      21    4035    4041      21    4203    4206       2    4203    4209
-       2    4197    4200       3    4185    4188      28    4167    4170       2
-    4167    4173       2    4167    4176       2    4158    4161      32    4149
-    4152      19    4140    4143       3    4131    4134      21    4131    4137
-      21    4299    4302       2    4299    4305       2    4293    4296       3
-    4281    4284      28    4263    4266       2    4263    4269       2    4263
-    4272       2    4254    4257      32    4245    4248      19    4236    4239
-       3    4227    4230      21    4227    4233      21    4395    4398       2
-    4395    4401       2    4389    4392       3    4377    4380      28    4359
-    4362       2    4359    4365       2    4359    4368       2    4350    4353
-      32    4341    4344      19    4332    4335       3    4323    4326      21
-    4323    4329      21    4491    4494       2    4491    4497       2    4485
-    4488       3    4473    4476      28    4455    4458       2    4455    4461
-       2    4455    4464       2    4446    4449      32    4437    4440      19
-    4428    4431       3    4419    4422      21    4419    4425      21    4596
-    4599      24    4587    4590       2    4587    4593       2    4581    4584
-       3    4569    4572      28    4551    4554       2    4551    4557       2
-    4551    4560       2    4542    4545      32    4533    4536      19    4524
-    4527       3    4515    4518      21    4515    4521      21
-%FLAG BONDS_WITHOUT_HYDROGEN                                                    
-%FORMAT(10I8)                                                                   
-      87      90       1      72      78       4      72      87       5      66
-      69       6      60      66       8      57      60       8      45      48
-      10      45      57      11      42      45      12      42      69      13
-      39      42      14      33      39      16      30      33      17      30
-      69      18      24      30      20      24      78       4      21      24
-       5      15      21       5      15      72       4       6      15      22
-       3       6      23     183     186       1     168     174       4     168
-     183       5     162     165       6     156     162       8     153     156
-       8     141     144      10     141     153      11     138     141      12
-     138     165      13     135     138      14     129     135      16     126
-     129      17     126     165      18     120     126      20     120     174
-       4     117     120       5     111     117       5     111     168       4
-     102     111      22      99     102      25      90      93      26      90
-      96      26      90      99       1     279     282       1     264     270
-       4     264     279       5     258     261       6     252     258       8
-     249     252       8     237     240      10     237     249      11     234
-     237      12     234     261      13     231     234      14     225     231
-      16     222     225      17     222     261      18     216     222      20
-     216     270       4     213     216       5     207     213       5     207
-     264       4     198     207      22     195     198      25     186     189
-      26     186     192      26     186     195       1     375     378       1
-     360     366       4     360     375       5     354     357       6     348
-     354       8     345     348       8     333     336      10     333     345
-      11     330     333      12     330     357      13     327     330      14
-     321     327      16     318     321      17     318     357      18     312
-     318      20     312     366       4     309     312       5     303     309
-       5     303     360       4     294     303      22     291     294      25
-     282     285      26     282     288      26     282     291       1     471
-     474       1     456     462       4     456     471       5     450     453
-       6     444     450       8     441     444       8     429     432      10
-     429     441      11     426     429      12     426     453      13     423
-     426      14     417     423      16     414     417      17     414     453
-      18     408     414      20     408     462       4     405     408       5
-     399     405       5     399     456       4     390     399      22     387
-     390      25     378     381      26     378     384      26     378     387
-       1     567     570       1     552     558       4     552     567       5
-     546     549       6     540     546       8     537     540       8     525
-     528      10     525     537      11     522     525      12     522     549
-      13     519     522      14     513     519      16     510     513      17
-     510     549      18     504     510      20     504     558       4     501
-     504       5     495     501       5     495     552       4     486     495
-      22     483     486      25     474     477      26     474     480      26
-     474     483       1     663     666       1     648     654       4     648
-     663       5     642     645       6     636     642       8     633     636
-       8     621     624      10     621     633      11     618     621      12
-     618     645      13     615     618      14     609     615      16     606
-     609      17     606     645      18     600     606      20     600     654
-       4     597     600       5     591     597       5     591     648       4
-     582     591      22     579     582      25     570     573      26     570
-     576      26     570     579       1     759     762       1     744     750
-       4     744     759       5     738     741       6     732     738       8
-     729     732       8     717     720      10     717     729      11     714
-     717      12     714     741      13     711     714      14     705     711
-      16     702     705      17     702     741      18     696     702      20
-     696     750       4     693     696       5     687     693       5     687
-     744       4     678     687      22     675     678      25     666     669
-      26     666     672      26     666     675       1     855     858       1
-     840     846       4     840     855       5     834     837       6     828
-     834       8     825     828       8     813     816      10     813     825
-      11     810     813      12     810     837      13     807     810      14
-     801     807      16     798     801      17     798     837      18     792
-     798      20     792     846       4     789     792       5     783     789
-       5     783     840       4     774     783      22     771     774      25
-     762     765      26     762     768      26     762     771       1     951
-     954       1     936     942       4     936     951       5     930     933
-       6     924     930       8     921     924       8     909     912      10
-     909     921      11     906     909      12     906     933      13     903
-     906      14     897     903      16     894     897      17     894     933
-      18     888     894      20     888     942       4     885     888       5
-     879     885       5     879     936       4     870     879      22     867
-     870      25     858     861      26     858     864      26     858     867
-       1    1047    1050       1    1032    1038       4    1032    1047       5
-    1026    1029      27    1020    1026      29    1014    1017      27    1014
-    1020      29     999    1002      30     999    1014      31     993     999
-      33     990     993      34     990    1026      35     984     990      20
-     984    1038       4     981     984       5     975     981       5     975
-    1032       4     966     975      22     963     966      25     954     957
-      26     954     960      26     954     963       1    1143    1146       1
-    1128    1134       4    1128    1143       5    1122    1125      27    1116
-    1122      29    1110    1113      27    1110    1116      29    1095    1098
-      30    1095    1110      31    1089    1095      33    1086    1089      34
-    1086    1122      35    1080    1086      20    1080    1134       4    1077
-    1080       5    1071    1077       5    1071    1128       4    1062    1071
-      22    1059    1062      25    1050    1053      26    1050    1056      26
-    1050    1059       1    1239    1242       1    1224    1230       4    1224
-    1239       5    1218    1221      27    1212    1218      29    1206    1209
-      27    1206    1212      29    1191    1194      30    1191    1206      31
-    1185    1191      33    1182    1185      34    1182    1218      35    1176
-    1182      20    1176    1230       4    1173    1176       5    1167    1173
-       5    1167    1224       4    1158    1167      22    1155    1158      25
-    1146    1149      26    1146    1152      26    1146    1155       1    1335
-    1338       1    1320    1326       4    1320    1335       5    1314    1317
-      27    1308    1314      29    1302    1305      27    1302    1308      29
-    1287    1290      30    1287    1302      31    1281    1287      33    1278
-    1281      34    1278    1314      35    1272    1278      20    1272    1326
-       4    1269    1272       5    1263    1269       5    1263    1320       4
-    1254    1263      22    1251    1254      25    1242    1245      26    1242
-    1248      26    1242    1251       1    1431    1434       1    1416    1422
-       4    1416    1431       5    1410    1413      27    1404    1410      29
-    1398    1401      27    1398    1404      29    1383    1386      30    1383
-    1398      31    1377    1383      33    1374    1377      34    1374    1410
-      35    1368    1374      20    1368    1422       4    1365    1368       5
-    1359    1365       5    1359    1416       4    1350    1359      22    1347
-    1350      25    1338    1341      26    1338    1344      26    1338    1347
-       1    1527    1530       1    1512    1518       4    1512    1527       5
-    1506    1509      27    1500    1506      29    1494    1497      27    1494
-    1500      29    1479    1482      30    1479    1494      31    1473    1479
-      33    1470    1473      34    1470    1506      35    1464    1470      20
-    1464    1518       4    1461    1464       5    1455    1461       5    1455
-    1512       4    1446    1455      22    1443    1446      25    1434    1437
-      26    1434    1440      26    1434    1443       1    1623    1626       1
-    1608    1614       4    1608    1623       5    1602    1605      27    1596
-    1602      29    1590    1593      27    1590    1596      29    1575    1578
-      30    1575    1590      31    1569    1575      33    1566    1569      34
-    1566    1602      35    1560    1566      20    1560    1614       4    1557
-    1560       5    1551    1557       5    1551    1608       4    1542    1551
-      22    1539    1542      25    1530    1533      26    1530    1536      26
-    1530    1539       1    1719    1722       1    1704    1710       4    1704
-    1719       5    1698    1701      27    1692    1698      29    1686    1689
-      27    1686    1692      29    1671    1674      30    1671    1686      31
-    1665    1671      33    1662    1665      34    1662    1698      35    1656
-    1662      20    1656    1710       4    1653    1656       5    1647    1653
-       5    1647    1704       4    1638    1647      22    1635    1638      25
-    1626    1629      26    1626    1632      26    1626    1635       1    1815
-    1818       1    1800    1806       4    1800    1815       5    1794    1797
-      27    1788    1794      29    1782    1785      27    1782    1788      29
-    1767    1770      30    1767    1782      31    1761    1767      33    1758
-    1761      34    1758    1794      35    1752    1758      20    1752    1806
-       4    1749    1752       5    1743    1749       5    1743    1800       4
-    1734    1743      22    1731    1734      25    1722    1725      26    1722
-    1728      26    1722    1731       1    1911    1914       1    1896    1902
-       4    1896    1911       5    1890    1893      27    1884    1890      29
-    1878    1881      27    1878    1884      29    1863    1866      30    1863
-    1878      31    1857    1863      33    1854    1857      34    1854    1890
-      35    1848    1854      20    1848    1902       4    1845    1848       5
-    1839    1845       5    1839    1896       4    1830    1839      22    1827
-    1830      25    1818    1821      26    1818    1824      26    1818    1827
-       1    2007    2010       1    1992    1998       4    1992    2007       5
-    1986    1989      27    1980    1986      29    1974    1977      27    1974
-    1980      29    1959    1962      30    1959    1974      31    1953    1959
-      33    1950    1953      34    1950    1986      35    1944    1950      20
-    1944    1998       4    1941    1944       5    1935    1941       5    1935
-    1992       4    1926    1935      22    1923    1926      25    1914    1917
-      26    1914    1920      26    1914    1923       1    2103    2106       1
-    2088    2094       4    2088    2103       5    2082    2085      27    2076
-    2082      29    2070    2073      27    2070    2076      29    2055    2058
-      30    2055    2070      31    2049    2055      33    2046    2049      34
-    2046    2082      35    2040    2046      20    2040    2094       4    2037
-    2040       5    2031    2037       5    2031    2088       4    2022    2031
-      22    2019    2022      25    2010    2013      26    2010    2016      26
-    2010    2019       1    2199    2202       1    2184    2190       4    2184
-    2199       5    2178    2181      27    2172    2178      29    2166    2169
-      27    2166    2172      29    2151    2154      30    2151    2166      31
-    2145    2151      33    2142    2145      34    2142    2178      35    2136
-    2142      20    2136    2190       4    2133    2136       5    2127    2133
-       5    2127    2184       4    2118    2127      22    2115    2118      25
-    2106    2109      26    2106    2112      26    2106    2115       1    2280
-    2286       4    2280    2295      36    2274    2277      27    2268    2274
-      29    2262    2265      27    2262    2268      29    2247    2250      30
-    2247    2262      31    2241    2247      33    2238    2241      34    2238
-    2274      35    2232    2238      20    2232    2286       4    2229    2232
-       5    2223    2229       5    2223    2280       4    2214    2223      22
-    2211    2214      25    2202    2205      26    2202    2208      26    2202
-    2211       1    2388    2391       1    2373    2379       4    2373    2388
-       5    2367    2370       6    2361    2367       8    2358    2361       8
-    2346    2349      10    2346    2358      11    2343    2346      12    2343
-    2370      13    2340    2343      14    2334    2340      16    2331    2334
-      17    2331    2370      18    2325    2331      20    2325    2379       4
-    2322    2325       5    2316    2322       5    2316    2373       4    2307
-    2316      22    2304    2307      23    2484    2487       1    2469    2475
-       4    2469    2484       5    2463    2466       6    2457    2463       8
-    2454    2457       8    2442    2445      10    2442    2454      11    2439
-    2442      12    2439    2466      13    2436    2439      14    2430    2436
-      16    2427    2430      17    2427    2466      18    2421    2427      20
-    2421    2475       4    2418    2421       5    2412    2418       5    2412
-    2469       4    2403    2412      22    2400    2403      25    2391    2394
-      26    2391    2397      26    2391    2400       1    2580    2583       1
-    2565    2571       4    2565    2580       5    2559    2562       6    2553
-    2559       8    2550    2553       8    2538    2541      10    2538    2550
-      11    2535    2538      12    2535    2562      13    2532    2535      14
-    2526    2532      16    2523    2526      17    2523    2562      18    2517
-    2523      20    2517    2571       4    2514    2517       5    2508    2514
-       5    2508    2565       4    2499    2508      22    2496    2499      25
-    2487    2490      26    2487    2493      26    2487    2496       1    2676
-    2679       1    2661    2667       4    2661    2676       5    2655    2658
-       6    2649    2655       8    2646    2649       8    2634    2637      10
-    2634    2646      11    2631    2634      12    2631    2658      13    2628
-    2631      14    2622    2628      16    2619    2622      17    2619    2658
-      18    2613    2619      20    2613    2667       4    2610    2613       5
-    2604    2610       5    2604    2661       4    2595    2604      22    2592
-    2595      25    2583    2586      26    2583    2589      26    2583    2592
-       1    2772    2775       1    2757    2763       4    2757    2772       5
-    2751    2754       6    2745    2751       8    2742    2745       8    2730
-    2733      10    2730    2742      11    2727    2730      12    2727    2754
-      13    2724    2727      14    2718    2724      16    2715    2718      17
-    2715    2754      18    2709    2715      20    2709    2763       4    2706
-    2709       5    2700    2706       5    2700    2757       4    2691    2700
-      22    2688    2691      25    2679    2682      26    2679    2685      26
-    2679    2688       1    2868    2871       1    2853    2859       4    2853
-    2868       5    2847    2850       6    2841    2847       8    2838    2841
-       8    2826    2829      10    2826    2838      11    2823    2826      12
-    2823    2850      13    2820    2823      14    2814    2820      16    2811
-    2814      17    2811    2850      18    2805    2811      20    2805    2859
-       4    2802    2805       5    2796    2802       5    2796    2853       4
-    2787    2796      22    2784    2787      25    2775    2778      26    2775
-    2781      26    2775    2784       1    2964    2967       1    2949    2955
-       4    2949    2964       5    2943    2946       6    2937    2943       8
-    2934    2937       8    2922    2925      10    2922    2934      11    2919
-    2922      12    2919    2946      13    2916    2919      14    2910    2916
-      16    2907    2910      17    2907    2946      18    2901    2907      20
-    2901    2955       4    2898    2901       5    2892    2898       5    2892
-    2949       4    2883    2892      22    2880    2883      25    2871    2874
-      26    2871    2877      26    2871    2880       1    3060    3063       1
-    3045    3051       4    3045    3060       5    3039    3042       6    3033
-    3039       8    3030    3033       8    3018    3021      10    3018    3030
-      11    3015    3018      12    3015    3042      13    3012    3015      14
-    3006    3012      16    3003    3006      17    3003    3042      18    2997
-    3003      20    2997    3051       4    2994    2997       5    2988    2994
-       5    2988    3045       4    2979    2988      22    2976    2979      25
-    2967    2970      26    2967    2973      26    2967    2976       1    3156
-    3159       1    3141    3147       4    3141    3156       5    3135    3138
-       6    3129    3135       8    3126    3129       8    3114    3117      10
-    3114    3126      11    3111    3114      12    3111    3138      13    3108
-    3111      14    3102    3108      16    3099    3102      17    3099    3138
-      18    3093    3099      20    3093    3147       4    3090    3093       5
-    3084    3090       5    3084    3141       4    3075    3084      22    3072
-    3075      25    3063    3066      26    3063    3069      26    3063    3072
-       1    3252    3255       1    3237    3243       4    3237    3252       5
-    3231    3234       6    3225    3231       8    3222    3225       8    3210
-    3213      10    3210    3222      11    3207    3210      12    3207    3234
-      13    3204    3207      14    3198    3204      16    3195    3198      17
-    3195    3234      18    3189    3195      20    3189    3243       4    3186
-    3189       5    3180    3186       5    3180    3237       4    3171    3180
-      22    3168    3171      25    3159    3162      26    3159    3165      26
-    3159    3168       1    3348    3351       1    3333    3339       4    3333
-    3348       5    3327    3330       6    3321    3327       8    3318    3321
-       8    3306    3309      10    3306    3318      11    3303    3306      12
-    3303    3330      13    3300    3303      14    3294    3300      16    3291
-    3294      17    3291    3330      18    3285    3291      20    3285    3339
-       4    3282    3285       5    3276    3282       5    3276    3333       4
-    3267    3276      22    3264    3267      25    3255    3258      26    3255
-    3261      26    3255    3264       1    3444    3447       1    3429    3435
-       4    3429    3444       5    3423    3426       6    3417    3423       8
-    3414    3417       8    3402    3405      10    3402    3414      11    3399
-    3402      12    3399    3426      13    3396    3399      14    3390    3396
-      16    3387    3390      17    3387    3426      18    3381    3387      20
-    3381    3435       4    3378    3381       5    3372    3378       5    3372
-    3429       4    3363    3372      22    3360    3363      25    3351    3354
-      26    3351    3357      26    3351    3360       1    3540    3543       1
-    3525    3531       4    3525    3540       5    3519    3522       6    3513
-    3519       8    3510    3513       8    3498    3501      10    3498    3510
-      11    3495    3498      12    3495    3522      13    3492    3495      14
-    3486    3492      16    3483    3486      17    3483    3522      18    3477
-    3483      20    3477    3531       4    3474    3477       5    3468    3474
-       5    3468    3525       4    3459    3468      22    3456    3459      25
-    3447    3450      26    3447    3453      26    3447    3456       1    3636
-    3639       1    3621    3627       4    3621    3636       5    3615    3618
-       6    3609    3615       8    3606    3609       8    3594    3597      10
-    3594    3606      11    3591    3594      12    3591    3618      13    3588
-    3591      14    3582    3588      16    3579    3582      17    3579    3618
-      18    3573    3579      20    3573    3627       4    3570    3573       5
-    3564    3570       5    3564    3621       4    3555    3564      22    3552
-    3555      25    3543    3546      26    3543    3549      26    3543    3552
-       1    3732    3735       1    3717    3723       4    3717    3732       5
-    3711    3714      27    3705    3711      29    3699    3702      27    3699
-    3705      29    3684    3687      30    3684    3699      31    3678    3684
-      33    3675    3678      34    3675    3711      35    3669    3675      20
-    3669    3723       4    3666    3669       5    3660    3666       5    3660
-    3717       4    3651    3660      22    3648    3651      25    3639    3642
-      26    3639    3645      26    3639    3648       1    3828    3831       1
-    3813    3819       4    3813    3828       5    3807    3810      27    3801
-    3807      29    3795    3798      27    3795    3801      29    3780    3783
-      30    3780    3795      31    3774    3780      33    3771    3774      34
-    3771    3807      35    3765    3771      20    3765    3819       4    3762
-    3765       5    3756    3762       5    3756    3813       4    3747    3756
-      22    3744    3747      25    3735    3738      26    3735    3741      26
-    3735    3744       1    3924    3927       1    3909    3915       4    3909
-    3924       5    3903    3906      27    3897    3903      29    3891    3894
-      27    3891    3897      29    3876    3879      30    3876    3891      31
-    3870    3876      33    3867    3870      34    3867    3903      35    3861
-    3867      20    3861    3915       4    3858    3861       5    3852    3858
-       5    3852    3909       4    3843    3852      22    3840    3843      25
-    3831    3834      26    3831    3837      26    3831    3840       1    4020
-    4023       1    4005    4011       4    4005    4020       5    3999    4002
-      27    3993    3999      29    3987    3990      27    3987    3993      29
-    3972    3975      30    3972    3987      31    3966    3972      33    3963
-    3966      34    3963    3999      35    3957    3963      20    3957    4011
-       4    3954    3957       5    3948    3954       5    3948    4005       4
-    3939    3948      22    3936    3939      25    3927    3930      26    3927
-    3933      26    3927    3936       1    4116    4119       1    4101    4107
-       4    4101    4116       5    4095    4098      27    4089    4095      29
-    4083    4086      27    4083    4089      29    4068    4071      30    4068
-    4083      31    4062    4068      33    4059    4062      34    4059    4095
-      35    4053    4059      20    4053    4107       4    4050    4053       5
-    4044    4050       5    4044    4101       4    4035    4044      22    4032
-    4035      25    4023    4026      26    4023    4029      26    4023    4032
-       1    4212    4215       1    4197    4203       4    4197    4212       5
-    4191    4194      27    4185    4191      29    4179    4182      27    4179
-    4185      29    4164    4167      30    4164    4179      31    4158    4164
-      33    4155    4158      34    4155    4191      35    4149    4155      20
-    4149    4203       4    4146    4149       5    4140    4146       5    4140
-    4197       4    4131    4140      22    4128    4131      25    4119    4122
-      26    4119    4125      26    4119    4128       1    4308    4311       1
-    4293    4299       4    4293    4308       5    4287    4290      27    4281
-    4287      29    4275    4278      27    4275    4281      29    4260    4263
-      30    4260    4275      31    4254    4260      33    4251    4254      34
-    4251    4287      35    4245    4251      20    4245    4299       4    4242
-    4245       5    4236    4242       5    4236    4293       4    4227    4236
-      22    4224    4227      25    4215    4218      26    4215    4221      26
-    4215    4224       1    4404    4407       1    4389    4395       4    4389
-    4404       5    4383    4386      27    4377    4383      29    4371    4374
-      27    4371    4377      29    4356    4359      30    4356    4371      31
-    4350    4356      33    4347    4350      34    4347    4383      35    4341
-    4347      20    4341    4395       4    4338    4341       5    4332    4338
-       5    4332    4389       4    4323    4332      22    4320    4323      25
-    4311    4314      26    4311    4317      26    4311    4320       1    4500
-    4503       1    4485    4491       4    4485    4500       5    4479    4482
-      27    4473    4479      29    4467    4470      27    4467    4473      29
-    4452    4455      30    4452    4467      31    4446    4452      33    4443
-    4446      34    4443    4479      35    4437    4443      20    4437    4491
-       4    4434    4437       5    4428    4434       5    4428    4485       4
-    4419    4428      22    4416    4419      25    4407    4410      26    4407
-    4413      26    4407    4416       1    4581    4587       4    4581    4596
-      36    4575    4578      27    4569    4575      29    4563    4566      27
-    4563    4569      29    4548    4551      30    4548    4563      31    4542
-    4548      33    4539    4542      34    4539    4575      35    4533    4539
-      20    4533    4587       4    4530    4533       5    4524    4530       5
-    4524    4581       4    4515    4524      22    4512    4515      25    4503
-    4506      26    4503    4509      26    4503    4512       1
-%FLAG ANGLES_INC_HYDROGEN                                                       
-%FORMAT(10I8)                                                                   
-      81      78      84       3      75      72      78       5      75      72
-      87       6      72      78      81       7      72      78      84       7
-      63      60      66       9      57      60      63       9      51      48
-      54      12      45      48      51      15      45      48      54      15
-      36      33      39      22      30      33      36      26      27      24
-      30      30      27      24      78      31      24      78      81       7
-      24      78      84       7      21      24      27      35      18      15
-      21       6      18      15      72       5      15      72      75       5
-      12       6      15      38       9       6      12      39       9       6
-      15      38       6      15      18      40       3       6       9      43
-       3       6      12      43       0       3       6      45     177     174
-     180       3     171     168     174       5     171     168     183       6
-     168     174     177       7     168     174     180       7     159     156
-     162       9     153     156     159       9     147     144     150      12
-     141     144     147      15     141     144     150      15     132     129
-     135      22     126     129     132      26     123     120     126      30
-     123     120     174      31     120     174     177       7     120     174
-     180       7     117     120     123      35     114     111     117       6
-     114     111     168       5     111     168     171       5     108     102
-     111      38     105     102     108      39     105     102     111      38
-     102     111     114      40      99     102     105      46      99     102
-     108      46     273     270     276       3     267     264     270       5
-     267     264     279       6     264     270     273       7     264     270
-     276       7     255     252     258       9     249     252     255       9
-     243     240     246      12     237     240     243      15     237     240
-     246      15     228     225     231      22     222     225     228      26
-     219     216     222      30     219     216     270      31     216     270
-     273       7     216     270     276       7     213     216     219      35
-     210     207     213       6     210     207     264       5     207     264
-     267       5     204     198     207      38     201     198     204      39
-     201     198     207      38     198     207     210      40     195     198
-     201      46     195     198     204      46     369     366     372       3
-     363     360     366       5     363     360     375       6     360     366
-     369       7     360     366     372       7     351     348     354       9
-     345     348     351       9     339     336     342      12     333     336
-     339      15     333     336     342      15     324     321     327      22
-     318     321     324      26     315     312     318      30     315     312
-     366      31     312     366     369       7     312     366     372       7
-     309     312     315      35     306     303     309       6     306     303
-     360       5     303     360     363       5     300     294     303      38
-     297     294     300      39     297     294     303      38     294     303
-     306      40     291     294     297      46     291     294     300      46
-     465     462     468       3     459     456     462       5     459     456
-     471       6     456     462     465       7     456     462     468       7
-     447     444     450       9     441     444     447       9     435     432
-     438      12     429     432     435      15     429     432     438      15
-     420     417     423      22     414     417     420      26     411     408
-     414      30     411     408     462      31     408     462     465       7
-     408     462     468       7     405     408     411      35     402     399
-     405       6     402     399     456       5     399     456     459       5
-     396     390     399      38     393     390     396      39     393     390
-     399      38     390     399     402      40     387     390     393      46
-     387     390     396      46     561     558     564       3     555     552
-     558       5     555     552     567       6     552     558     561       7
-     552     558     564       7     543     540     546       9     537     540
-     543       9     531     528     534      12     525     528     531      15
-     525     528     534      15     516     513     519      22     510     513
-     516      26     507     504     510      30     507     504     558      31
-     504     558     561       7     504     558     564       7     501     504
-     507      35     498     495     501       6     498     495     552       5
-     495     552     555       5     492     486     495      38     489     486
-     492      39     489     486     495      38     486     495     498      40
-     483     486     489      46     483     486     492      46     657     654
-     660       3     651     648     654       5     651     648     663       6
-     648     654     657       7     648     654     660       7     639     636
-     642       9     633     636     639       9     627     624     630      12
-     621     624     627      15     621     624     630      15     612     609
-     615      22     606     609     612      26     603     600     606      30
-     603     600     654      31     600     654     657       7     600     654
-     660       7     597     600     603      35     594     591     597       6
-     594     591     648       5     591     648     651       5     588     582
-     591      38     585     582     588      39     585     582     591      38
-     582     591     594      40     579     582     585      46     579     582
-     588      46     753     750     756       3     747     744     750       5
-     747     744     759       6     744     750     753       7     744     750
-     756       7     735     732     738       9     729     732     735       9
-     723     720     726      12     717     720     723      15     717     720
-     726      15     708     705     711      22     702     705     708      26
-     699     696     702      30     699     696     750      31     696     750
-     753       7     696     750     756       7     693     696     699      35
-     690     687     693       6     690     687     744       5     687     744
-     747       5     684     678     687      38     681     678     684      39
-     681     678     687      38     678     687     690      40     675     678
-     681      46     675     678     684      46     849     846     852       3
-     843     840     846       5     843     840     855       6     840     846
-     849       7     840     846     852       7     831     828     834       9
-     825     828     831       9     819     816     822      12     813     816
-     819      15     813     816     822      15     804     801     807      22
-     798     801     804      26     795     792     798      30     795     792
-     846      31     792     846     849       7     792     846     852       7
-     789     792     795      35     786     783     789       6     786     783
-     840       5     783     840     843       5     780     774     783      38
-     777     774     780      39     777     774     783      38     774     783
-     786      40     771     774     777      46     771     774     780      46
-     945     942     948       3     939     936     942       5     939     936
-     951       6     936     942     945       7     936     942     948       7
-     927     924     930       9     921     924     927       9     915     912
-     918      12     909     912     915      15     909     912     918      15
-     900     897     903      22     894     897     900      26     891     888
-     894      30     891     888     942      31     888     942     945       7
-     888     942     948       7     885     888     891      35     882     879
-     885       6     882     879     936       5     879     936     939       5
-     876     870     879      38     873     870     876      39     873     870
-     879      38     870     879     882      40     867     870     873      46
-     867     870     876      46    1041    1038    1044       3    1035    1032
-    1038       5    1035    1032    1047       6    1032    1038    1041       7
-    1032    1038    1044       7    1023    1020    1026      50    1014    1020
-    1023      50    1008    1002    1011       3    1005    1002    1008       3
-    1005    1002    1011       3     999    1002    1005      54     999    1002
-    1008      54     999    1002    1011      54     996     993     999      57
-     990     993     996      61     987     984     990      30     987     984
-    1038      31     984    1038    1041       7     984    1038    1044       7
-     981     984     987      35     978     975     981       6     978     975
-    1032       5     975    1032    1035       5     972     966     975      38
-     969     966     972      39     969     966     975      38     966     975
-     978      40     963     966     969      46     963     966     972      46
-    1137    1134    1140       3    1131    1128    1134       5    1131    1128
-    1143       6    1128    1134    1137       7    1128    1134    1140       7
-    1119    1116    1122      50    1110    1116    1119      50    1104    1098
-    1107       3    1101    1098    1104       3    1101    1098    1107       3
-    1095    1098    1101      54    1095    1098    1104      54    1095    1098
-    1107      54    1092    1089    1095      57    1086    1089    1092      61
-    1083    1080    1086      30    1083    1080    1134      31    1080    1134
-    1137       7    1080    1134    1140       7    1077    1080    1083      35
-    1074    1071    1077       6    1074    1071    1128       5    1071    1128
-    1131       5    1068    1062    1071      38    1065    1062    1068      39
-    1065    1062    1071      38    1062    1071    1074      40    1059    1062
-    1065      46    1059    1062    1068      46    1233    1230    1236       3
-    1227    1224    1230       5    1227    1224    1239       6    1224    1230
-    1233       7    1224    1230    1236       7    1215    1212    1218      50
-    1206    1212    1215      50    1200    1194    1203       3    1197    1194
-    1200       3    1197    1194    1203       3    1191    1194    1197      54
-    1191    1194    1200      54    1191    1194    1203      54    1188    1185
-    1191      57    1182    1185    1188      61    1179    1176    1182      30
-    1179    1176    1230      31    1176    1230    1233       7    1176    1230
-    1236       7    1173    1176    1179      35    1170    1167    1173       6
-    1170    1167    1224       5    1167    1224    1227       5    1164    1158
-    1167      38    1161    1158    1164      39    1161    1158    1167      38
-    1158    1167    1170      40    1155    1158    1161      46    1155    1158
-    1164      46    1329    1326    1332       3    1323    1320    1326       5
-    1323    1320    1335       6    1320    1326    1329       7    1320    1326
-    1332       7    1311    1308    1314      50    1302    1308    1311      50
-    1296    1290    1299       3    1293    1290    1296       3    1293    1290
-    1299       3    1287    1290    1293      54    1287    1290    1296      54
-    1287    1290    1299      54    1284    1281    1287      57    1278    1281
-    1284      61    1275    1272    1278      30    1275    1272    1326      31
-    1272    1326    1329       7    1272    1326    1332       7    1269    1272
-    1275      35    1266    1263    1269       6    1266    1263    1320       5
-    1263    1320    1323       5    1260    1254    1263      38    1257    1254
-    1260      39    1257    1254    1263      38    1254    1263    1266      40
-    1251    1254    1257      46    1251    1254    1260      46    1425    1422
-    1428       3    1419    1416    1422       5    1419    1416    1431       6
-    1416    1422    1425       7    1416    1422    1428       7    1407    1404
-    1410      50    1398    1404    1407      50    1392    1386    1395       3
-    1389    1386    1392       3    1389    1386    1395       3    1383    1386
-    1389      54    1383    1386    1392      54    1383    1386    1395      54
-    1380    1377    1383      57    1374    1377    1380      61    1371    1368
-    1374      30    1371    1368    1422      31    1368    1422    1425       7
-    1368    1422    1428       7    1365    1368    1371      35    1362    1359
-    1365       6    1362    1359    1416       5    1359    1416    1419       5
-    1356    1350    1359      38    1353    1350    1356      39    1353    1350
-    1359      38    1350    1359    1362      40    1347    1350    1353      46
-    1347    1350    1356      46    1521    1518    1524       3    1515    1512
-    1518       5    1515    1512    1527       6    1512    1518    1521       7
-    1512    1518    1524       7    1503    1500    1506      50    1494    1500
-    1503      50    1488    1482    1491       3    1485    1482    1488       3
-    1485    1482    1491       3    1479    1482    1485      54    1479    1482
-    1488      54    1479    1482    1491      54    1476    1473    1479      57
-    1470    1473    1476      61    1467    1464    1470      30    1467    1464
-    1518      31    1464    1518    1521       7    1464    1518    1524       7
-    1461    1464    1467      35    1458    1455    1461       6    1458    1455
-    1512       5    1455    1512    1515       5    1452    1446    1455      38
-    1449    1446    1452      39    1449    1446    1455      38    1446    1455
-    1458      40    1443    1446    1449      46    1443    1446    1452      46
-    1617    1614    1620       3    1611    1608    1614       5    1611    1608
-    1623       6    1608    1614    1617       7    1608    1614    1620       7
-    1599    1596    1602      50    1590    1596    1599      50    1584    1578
-    1587       3    1581    1578    1584       3    1581    1578    1587       3
-    1575    1578    1581      54    1575    1578    1584      54    1575    1578
-    1587      54    1572    1569    1575      57    1566    1569    1572      61
-    1563    1560    1566      30    1563    1560    1614      31    1560    1614
-    1617       7    1560    1614    1620       7    1557    1560    1563      35
-    1554    1551    1557       6    1554    1551    1608       5    1551    1608
-    1611       5    1548    1542    1551      38    1545    1542    1548      39
-    1545    1542    1551      38    1542    1551    1554      40    1539    1542
-    1545      46    1539    1542    1548      46    1713    1710    1716       3
-    1707    1704    1710       5    1707    1704    1719       6    1704    1710
-    1713       7    1704    1710    1716       7    1695    1692    1698      50
-    1686    1692    1695      50    1680    1674    1683       3    1677    1674
-    1680       3    1677    1674    1683       3    1671    1674    1677      54
-    1671    1674    1680      54    1671    1674    1683      54    1668    1665
-    1671      57    1662    1665    1668      61    1659    1656    1662      30
-    1659    1656    1710      31    1656    1710    1713       7    1656    1710
-    1716       7    1653    1656    1659      35    1650    1647    1653       6
-    1650    1647    1704       5    1647    1704    1707       5    1644    1638
-    1647      38    1641    1638    1644      39    1641    1638    1647      38
-    1638    1647    1650      40    1635    1638    1641      46    1635    1638
-    1644      46    1809    1806    1812       3    1803    1800    1806       5
-    1803    1800    1815       6    1800    1806    1809       7    1800    1806
-    1812       7    1791    1788    1794      50    1782    1788    1791      50
-    1776    1770    1779       3    1773    1770    1776       3    1773    1770
-    1779       3    1767    1770    1773      54    1767    1770    1776      54
-    1767    1770    1779      54    1764    1761    1767      57    1758    1761
-    1764      61    1755    1752    1758      30    1755    1752    1806      31
-    1752    1806    1809       7    1752    1806    1812       7    1749    1752
-    1755      35    1746    1743    1749       6    1746    1743    1800       5
-    1743    1800    1803       5    1740    1734    1743      38    1737    1734
-    1740      39    1737    1734    1743      38    1734    1743    1746      40
-    1731    1734    1737      46    1731    1734    1740      46    1905    1902
-    1908       3    1899    1896    1902       5    1899    1896    1911       6
-    1896    1902    1905       7    1896    1902    1908       7    1887    1884
-    1890      50    1878    1884    1887      50    1872    1866    1875       3
-    1869    1866    1872       3    1869    1866    1875       3    1863    1866
-    1869      54    1863    1866    1872      54    1863    1866    1875      54
-    1860    1857    1863      57    1854    1857    1860      61    1851    1848
-    1854      30    1851    1848    1902      31    1848    1902    1905       7
-    1848    1902    1908       7    1845    1848    1851      35    1842    1839
-    1845       6    1842    1839    1896       5    1839    1896    1899       5
-    1836    1830    1839      38    1833    1830    1836      39    1833    1830
-    1839      38    1830    1839    1842      40    1827    1830    1833      46
-    1827    1830    1836      46    2001    1998    2004       3    1995    1992
-    1998       5    1995    1992    2007       6    1992    1998    2001       7
-    1992    1998    2004       7    1983    1980    1986      50    1974    1980
-    1983      50    1968    1962    1971       3    1965    1962    1968       3
-    1965    1962    1971       3    1959    1962    1965      54    1959    1962
-    1968      54    1959    1962    1971      54    1956    1953    1959      57
-    1950    1953    1956      61    1947    1944    1950      30    1947    1944
-    1998      31    1944    1998    2001       7    1944    1998    2004       7
-    1941    1944    1947      35    1938    1935    1941       6    1938    1935
-    1992       5    1935    1992    1995       5    1932    1926    1935      38
-    1929    1926    1932      39    1929    1926    1935      38    1926    1935
-    1938      40    1923    1926    1929      46    1923    1926    1932      46
-    2097    2094    2100       3    2091    2088    2094       5    2091    2088
-    2103       6    2088    2094    2097       7    2088    2094    2100       7
-    2079    2076    2082      50    2070    2076    2079      50    2064    2058
-    2067       3    2061    2058    2064       3    2061    2058    2067       3
-    2055    2058    2061      54    2055    2058    2064      54    2055    2058
-    2067      54    2052    2049    2055      57    2046    2049    2052      61
-    2043    2040    2046      30    2043    2040    2094      31    2040    2094
-    2097       7    2040    2094    2100       7    2037    2040    2043      35
-    2034    2031    2037       6    2034    2031    2088       5    2031    2088
-    2091       5    2028    2022    2031      38    2025    2022    2028      39
-    2025    2022    2031      38    2022    2031    2034      40    2019    2022
-    2025      46    2019    2022    2028      46    2193    2190    2196       3
-    2187    2184    2190       5    2187    2184    2199       6    2184    2190
-    2193       7    2184    2190    2196       7    2175    2172    2178      50
-    2166    2172    2175      50    2160    2154    2163       3    2157    2154
-    2160       3    2157    2154    2163       3    2151    2154    2157      54
-    2151    2154    2160      54    2151    2154    2163      54    2148    2145
-    2151      57    2142    2145    2148      61    2139    2136    2142      30
-    2139    2136    2190      31    2136    2190    2193       7    2136    2190
-    2196       7    2133    2136    2139      35    2130    2127    2133       6
-    2130    2127    2184       5    2127    2184    2187       5    2124    2118
-    2127      38    2121    2118    2124      39    2121    2118    2127      38
-    2118    2127    2130      40    2115    2118    2121      46    2115    2118
-    2124      46    2289    2286    2292       3    2283    2280    2286       5
-    2283    2280    2295      68    2280    2286    2289       7    2280    2286
-    2292       7    2280    2295    2298      69    2271    2268    2274      50
-    2262    2268    2271      50    2256    2250    2259       3    2253    2250
-    2256       3    2253    2250    2259       3    2247    2250    2253      54
-    2247    2250    2256      54    2247    2250    2259      54    2244    2241
-    2247      57    2238    2241    2244      61    2235    2232    2238      30
-    2235    2232    2286      31    2232    2286    2289       7    2232    2286
-    2292       7    2229    2232    2235      35    2226    2223    2229       6
-    2226    2223    2280       5    2223    2280    2283       5    2220    2214
-    2223      38    2217    2214    2220      39    2217    2214    2223      38
-    2214    2223    2226      40    2211    2214    2217      46    2211    2214
-    2220      46    2382    2379    2385       3    2376    2373    2379       5
-    2376    2373    2388       6    2373    2379    2382       7    2373    2379
-    2385       7    2364    2361    2367       9    2358    2361    2364       9
-    2352    2349    2355      12    2346    2349    2352      15    2346    2349
-    2355      15    2337    2334    2340      22    2331    2334    2337      26
-    2328    2325    2331      30    2328    2325    2379      31    2325    2379
-    2382       7    2325    2379    2385       7    2322    2325    2328      35
-    2319    2316    2322       6    2319    2316    2373       5    2316    2373
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-    2478    2475    2481       3    2472    2469    2475       5    2472    2469
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-    2460    2457    2463       9    2454    2457    2460       9    2448    2445
-    2451      12    2442    2445    2448      15    2442    2445    2451      15
-    2433    2430    2436      22    2427    2430    2433      26    2424    2421
-    2427      30    2424    2421    2475      31    2421    2475    2478       7
-    2421    2475    2481       7    2418    2421    2424      35    2415    2412
-    2418       6    2415    2412    2469       5    2412    2469    2472       5
-    2409    2403    2412      38    2406    2403    2409      39    2406    2403
-    2412      38    2403    2412    2415      40    2400    2403    2406      46
-    2400    2403    2409      46    2574    2571    2577       3    2568    2565
-    2571       5    2568    2565    2580       6    2565    2571    2574       7
-    2565    2571    2577       7    2556    2553    2559       9    2550    2553
-    2556       9    2544    2541    2547      12    2538    2541    2544      15
-    2538    2541    2547      15    2529    2526    2532      22    2523    2526
-    2529      26    2520    2517    2523      30    2520    2517    2571      31
-    2517    2571    2574       7    2517    2571    2577       7    2514    2517
-    2520      35    2511    2508    2514       6    2511    2508    2565       5
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-    2505      39    2502    2499    2508      38    2499    2508    2511      40
-    2496    2499    2502      46    2496    2499    2505      46    2670    2667
-    2673       3    2664    2661    2667       5    2664    2661    2676       6
-    2661    2667    2670       7    2661    2667    2673       7    2652    2649
-    2655       9    2646    2649    2652       9    2640    2637    2643      12
-    2634    2637    2640      15    2634    2637    2643      15    2625    2622
-    2628      22    2619    2622    2625      26    2616    2613    2619      30
-    2616    2613    2667      31    2613    2667    2670       7    2613    2667
-    2673       7    2610    2613    2616      35    2607    2604    2610       6
-    2607    2604    2661       5    2604    2661    2664       5    2601    2595
-    2604      38    2598    2595    2601      39    2598    2595    2604      38
-    2595    2604    2607      40    2592    2595    2598      46    2592    2595
-    2601      46    2766    2763    2769       3    2760    2757    2763       5
-    2760    2757    2772       6    2757    2763    2766       7    2757    2763
-    2769       7    2748    2745    2751       9    2742    2745    2748       9
-    2736    2733    2739      12    2730    2733    2736      15    2730    2733
-    2739      15    2721    2718    2724      22    2715    2718    2721      26
-    2712    2709    2715      30    2712    2709    2763      31    2709    2763
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-    2703    2700    2706       6    2703    2700    2757       5    2700    2757
-    2760       5    2697    2691    2700      38    2694    2691    2697      39
-    2694    2691    2700      38    2691    2700    2703      40    2688    2691
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-    2862       7    2853    2859    2865       7    2844    2841    2847       9
-    2838    2841    2844       9    2832    2829    2835      12    2826    2829
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-    2811    2814    2817      26    2808    2805    2811      30    2808    2805
-    2859      31    2805    2859    2862       7    2805    2859    2865       7
-    2802    2805    2808      35    2799    2796    2802       6    2799    2796
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-    2790    2787    2793      39    2790    2787    2796      38    2787    2796
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-    2940    2937    2943       9    2934    2937    2940       9    2928    2925
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-    2913    2910    2916      22    2907    2910    2913      26    2904    2901
-    2907      30    2904    2901    2955      31    2901    2955    2958       7
-    2901    2955    2961       7    2898    2901    2904      35    2895    2892
-    2898       6    2895    2892    2949       5    2892    2949    2952       5
-    2889    2883    2892      38    2886    2883    2889      39    2886    2883
-    2892      38    2883    2892    2895      40    2880    2883    2886      46
-    2880    2883    2889      46    3054    3051    3057       3    3048    3045
-    3051       5    3048    3045    3060       6    3045    3051    3054       7
-    3045    3051    3057       7    3036    3033    3039       9    3030    3033
-    3036       9    3024    3021    3027      12    3018    3021    3024      15
-    3018    3021    3027      15    3009    3006    3012      22    3003    3006
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-    2997    3051    3054       7    2997    3051    3057       7    2994    2997
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-    3141    3147    3150       7    3141    3147    3153       7    3132    3129
-    3135       9    3126    3129    3132       9    3120    3117    3123      12
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-    3096    3093    3147      31    3093    3147    3150       7    3093    3147
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-    3216    3213    3219      12    3210    3213    3216      15    3210    3213
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-    3192    3189    3195      30    3192    3189    3243      31    3189    3243
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-    3318    3321    3324       9    3312    3309    3315      12    3306    3309
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-    4389       5    4332    4389    4392       5    4329    4323    4332      38
-    4326    4323    4329      39    4326    4323    4332      38    4323    4332
-    4335      40    4320    4323    4326      46    4320    4323    4329      46
-    4494    4491    4497       3    4488    4485    4491       5    4488    4485
-    4500       6    4485    4491    4494       7    4485    4491    4497       7
-    4476    4473    4479      50    4467    4473    4476      50    4461    4455
-    4464       3    4458    4455    4461       3    4458    4455    4464       3
-    4452    4455    4458      54    4452    4455    4461      54    4452    4455
-    4464      54    4449    4446    4452      57    4443    4446    4449      61
-    4440    4437    4443      30    4440    4437    4491      31    4437    4491
-    4494       7    4437    4491    4497       7    4434    4437    4440      35
-    4431    4428    4434       6    4431    4428    4485       5    4428    4485
-    4488       5    4425    4419    4428      38    4422    4419    4425      39
-    4422    4419    4428      38    4419    4428    4431      40    4416    4419
-    4422      46    4416    4419    4425      46    4590    4587    4593       3
-    4584    4581    4587       5    4584    4581    4596      68    4581    4587
-    4590       7    4581    4587    4593       7    4581    4596    4599      69
-    4572    4569    4575      50    4563    4569    4572      50    4557    4551
-    4560       3    4554    4551    4557       3    4554    4551    4560       3
-    4548    4551    4554      54    4548    4551    4557      54    4548    4551
-    4560      54    4545    4542    4548      57    4539    4542    4545      61
-    4536    4533    4539      30    4536    4533    4587      31    4533    4587
-    4590       7    4533    4587    4593       7    4530    4533    4536      35
-    4527    4524    4530       6    4527    4524    4581       5    4524    4581
-    4584       5    4521    4515    4524      38    4518    4515    4521      39
-    4518    4515    4524      38    4515    4524    4527      40    4512    4515
-    4518      46    4512    4515    4521      46
-%FLAG ANGLES_WITHOUT_HYDROGEN                                                   
-%FORMAT(10I8)                                                                   
-      87      90      93       1      87      90      96       1      87      90
-      99       2      78      72      87       4      72      87      90       8
-      60      66      69      10      57      60      66      11      48      45
-      57      13      45      42      69      14      45      57      60      16
-      42      45      48      17      42      45      57      18      42      69
-      66      19      39      42      45      20      39      42      69      21
-      33      30      69      23      33      39      42      24      30      24
-      78      25      30      33      39      27      30      69      42      28
-      30      69      66      29      24      30      33      32      24      30
-      69      33      24      78      72      34      21      15      72       4
-      21      24      30      36      21      24      78       4      15      21
-      24      37      15      72      78      34      15      72      87       4
-       6      15      21      41       6      15      72      42       3       6
-      15      44     183     186     189       1     183     186     192       1
-     183     186     195       2     174     168     183       4     168     183
-     186       8     156     162     165      10     153     156     162      11
-     144     141     153      13     141     138     165      14     141     153
-     156      16     138     141     144      17     138     141     153      18
-     138     165     162      19     135     138     141      20     135     138
-     165      21     129     126     165      23     129     135     138      24
-     126     120     174      25     126     129     135      27     126     165
-     138      28     126     165     162      29     120     126     129      32
-     120     126     165      33     120     174     168      34     117     111
-     168       4     117     120     126      36     117     120     174       4
-     111     117     120      37     111     168     174      34     111     168
-     183       4     102     111     117      41     102     111     168      42
-      99     102     111      47      96      90      99       1      93      90
-      96      48      93      90      99       1      90      99     102      49
-     279     282     285       1     279     282     288       1     279     282
-     291       2     270     264     279       4     264     279     282       8
-     252     258     261      10     249     252     258      11     240     237
-     249      13     237     234     261      14     237     249     252      16
-     234     237     240      17     234     237     249      18     234     261
-     258      19     231     234     237      20     231     234     261      21
-     225     222     261      23     225     231     234      24     222     216
-     270      25     222     225     231      27     222     261     234      28
-     222     261     258      29     216     222     225      32     216     222
-     261      33     216     270     264      34     213     207     264       4
-     213     216     222      36     213     216     270       4     207     213
-     216      37     207     264     270      34     207     264     279       4
-     198     207     213      41     198     207     264      42     195     198
-     207      47     192     186     195       1     189     186     192      48
-     189     186     195       1     186     195     198      49     375     378
-     381       1     375     378     384       1     375     378     387       2
-     366     360     375       4     360     375     378       8     348     354
-     357      10     345     348     354      11     336     333     345      13
-     333     330     357      14     333     345     348      16     330     333
-     336      17     330     333     345      18     330     357     354      19
-     327     330     333      20     327     330     357      21     321     318
-     357      23     321     327     330      24     318     312     366      25
-     318     321     327      27     318     357     330      28     318     357
-     354      29     312     318     321      32     312     318     357      33
-     312     366     360      34     309     303     360       4     309     312
-     318      36     309     312     366       4     303     309     312      37
-     303     360     366      34     303     360     375       4     294     303
-     309      41     294     303     360      42     291     294     303      47
-     288     282     291       1     285     282     288      48     285     282
-     291       1     282     291     294      49     471     474     477       1
-     471     474     480       1     471     474     483       2     462     456
-     471       4     456     471     474       8     444     450     453      10
-     441     444     450      11     432     429     441      13     429     426
-     453      14     429     441     444      16     426     429     432      17
-     426     429     441      18     426     453     450      19     423     426
-     429      20     423     426     453      21     417     414     453      23
-     417     423     426      24     414     408     462      25     414     417
-     423      27     414     453     426      28     414     453     450      29
-     408     414     417      32     408     414     453      33     408     462
-     456      34     405     399     456       4     405     408     414      36
-     405     408     462       4     399     405     408      37     399     456
-     462      34     399     456     471       4     390     399     405      41
-     390     399     456      42     387     390     399      47     384     378
-     387       1     381     378     384      48     381     378     387       1
-     378     387     390      49     567     570     573       1     567     570
-     576       1     567     570     579       2     558     552     567       4
-     552     567     570       8     540     546     549      10     537     540
-     546      11     528     525     537      13     525     522     549      14
-     525     537     540      16     522     525     528      17     522     525
-     537      18     522     549     546      19     519     522     525      20
-     519     522     549      21     513     510     549      23     513     519
-     522      24     510     504     558      25     510     513     519      27
-     510     549     522      28     510     549     546      29     504     510
-     513      32     504     510     549      33     504     558     552      34
-     501     495     552       4     501     504     510      36     501     504
-     558       4     495     501     504      37     495     552     558      34
-     495     552     567       4     486     495     501      41     486     495
-     552      42     483     486     495      47     480     474     483       1
-     477     474     480      48     477     474     483       1     474     483
-     486      49     663     666     669       1     663     666     672       1
-     663     666     675       2     654     648     663       4     648     663
-     666       8     636     642     645      10     633     636     642      11
-     624     621     633      13     621     618     645      14     621     633
-     636      16     618     621     624      17     618     621     633      18
-     618     645     642      19     615     618     621      20     615     618
-     645      21     609     606     645      23     609     615     618      24
-     606     600     654      25     606     609     615      27     606     645
-     618      28     606     645     642      29     600     606     609      32
-     600     606     645      33     600     654     648      34     597     591
-     648       4     597     600     606      36     597     600     654       4
-     591     597     600      37     591     648     654      34     591     648
-     663       4     582     591     597      41     582     591     648      42
-     579     582     591      47     576     570     579       1     573     570
-     576      48     573     570     579       1     570     579     582      49
-     759     762     765       1     759     762     768       1     759     762
-     771       2     750     744     759       4     744     759     762       8
-     732     738     741      10     729     732     738      11     720     717
-     729      13     717     714     741      14     717     729     732      16
-     714     717     720      17     714     717     729      18     714     741
-     738      19     711     714     717      20     711     714     741      21
-     705     702     741      23     705     711     714      24     702     696
-     750      25     702     705     711      27     702     741     714      28
-     702     741     738      29     696     702     705      32     696     702
-     741      33     696     750     744      34     693     687     744       4
-     693     696     702      36     693     696     750       4     687     693
-     696      37     687     744     750      34     687     744     759       4
-     678     687     693      41     678     687     744      42     675     678
-     687      47     672     666     675       1     669     666     672      48
-     669     666     675       1     666     675     678      49     855     858
-     861       1     855     858     864       1     855     858     867       2
-     846     840     855       4     840     855     858       8     828     834
-     837      10     825     828     834      11     816     813     825      13
-     813     810     837      14     813     825     828      16     810     813
-     816      17     810     813     825      18     810     837     834      19
-     807     810     813      20     807     810     837      21     801     798
-     837      23     801     807     810      24     798     792     846      25
-     798     801     807      27     798     837     810      28     798     837
-     834      29     792     798     801      32     792     798     837      33
-     792     846     840      34     789     783     840       4     789     792
-     798      36     789     792     846       4     783     789     792      37
-     783     840     846      34     783     840     855       4     774     783
-     789      41     774     783     840      42     771     774     783      47
-     768     762     771       1     765     762     768      48     765     762
-     771       1     762     771     774      49     951     954     957       1
-     951     954     960       1     951     954     963       2     942     936
-     951       4     936     951     954       8     924     930     933      10
-     921     924     930      11     912     909     921      13     909     906
-     933      14     909     921     924      16     906     909     912      17
-     906     909     921      18     906     933     930      19     903     906
-     909      20     903     906     933      21     897     894     933      23
-     897     903     906      24     894     888     942      25     894     897
-     903      27     894     933     906      28     894     933     930      29
-     888     894     897      32     888     894     933      33     888     942
-     936      34     885     879     936       4     885     888     894      36
-     885     888     942       4     879     885     888      37     879     936
-     942      34     879     936     951       4     870     879     885      41
-     870     879     936      42     867     870     879      47     864     858
-     867       1     861     858     864      48     861     858     867       1
-     858     867     870      49    1047    1050    1053       1    1047    1050
-    1056       1    1047    1050    1059       2    1038    1032    1047       4
-    1032    1047    1050       8    1020    1026    1029      51    1017    1014
-    1020      51    1014    1020    1026      52    1002     999    1014      53
-     999    1014    1017      55     999    1014    1020      56     993     990
-    1026      58     993     999    1002      59     993     999    1014      60
-     990     984    1038      25     990     993     999      62     990    1026
-    1020      63     990    1026    1029      64     984     990     993      65
-     984     990    1026      66     984    1038    1032      34     981     975
-    1032       4     981     984     990      36     981     984    1038       4
-     975     981     984      37     975    1032    1038      34     975    1032
-    1047       4     966     975     981      41     966     975    1032      42
-     963     966     975      47     960     954     963       1     957     954
-     960      48     957     954     963       1     954     963     966      49
-    1143    1146    1149       1    1143    1146    1152       1    1143    1146
-    1155       2    1134    1128    1143       4    1128    1143    1146       8
-    1116    1122    1125      51    1113    1110    1116      51    1110    1116
-    1122      52    1098    1095    1110      53    1095    1110    1113      55
-    1095    1110    1116      56    1089    1086    1122      58    1089    1095
-    1098      59    1089    1095    1110      60    1086    1080    1134      25
-    1086    1089    1095      62    1086    1122    1116      63    1086    1122
-    1125      64    1080    1086    1089      65    1080    1086    1122      66
-    1080    1134    1128      34    1077    1071    1128       4    1077    1080
-    1086      36    1077    1080    1134       4    1071    1077    1080      37
-    1071    1128    1134      34    1071    1128    1143       4    1062    1071
-    1077      41    1062    1071    1128      42    1059    1062    1071      47
-    1056    1050    1059       1    1053    1050    1056      48    1053    1050
-    1059       1    1050    1059    1062      49    1239    1242    1245       1
-    1239    1242    1248       1    1239    1242    1251       2    1230    1224
-    1239       4    1224    1239    1242       8    1212    1218    1221      51
-    1209    1206    1212      51    1206    1212    1218      52    1194    1191
-    1206      53    1191    1206    1209      55    1191    1206    1212      56
-    1185    1182    1218      58    1185    1191    1194      59    1185    1191
-    1206      60    1182    1176    1230      25    1182    1185    1191      62
-    1182    1218    1212      63    1182    1218    1221      64    1176    1182
-    1185      65    1176    1182    1218      66    1176    1230    1224      34
-    1173    1167    1224       4    1173    1176    1182      36    1173    1176
-    1230       4    1167    1173    1176      37    1167    1224    1230      34
-    1167    1224    1239       4    1158    1167    1173      41    1158    1167
-    1224      42    1155    1158    1167      47    1152    1146    1155       1
-    1149    1146    1152      48    1149    1146    1155       1    1146    1155
-    1158      49    1335    1338    1341       1    1335    1338    1344       1
-    1335    1338    1347       2    1326    1320    1335       4    1320    1335
-    1338       8    1308    1314    1317      51    1305    1302    1308      51
-    1302    1308    1314      52    1290    1287    1302      53    1287    1302
-    1305      55    1287    1302    1308      56    1281    1278    1314      58
-    1281    1287    1290      59    1281    1287    1302      60    1278    1272
-    1326      25    1278    1281    1287      62    1278    1314    1308      63
-    1278    1314    1317      64    1272    1278    1281      65    1272    1278
-    1314      66    1272    1326    1320      34    1269    1263    1320       4
-    1269    1272    1278      36    1269    1272    1326       4    1263    1269
-    1272      37    1263    1320    1326      34    1263    1320    1335       4
-    1254    1263    1269      41    1254    1263    1320      42    1251    1254
-    1263      47    1248    1242    1251       1    1245    1242    1248      48
-    1245    1242    1251       1    1242    1251    1254      49    1431    1434
-    1437       1    1431    1434    1440       1    1431    1434    1443       2
-    1422    1416    1431       4    1416    1431    1434       8    1404    1410
-    1413      51    1401    1398    1404      51    1398    1404    1410      52
-    1386    1383    1398      53    1383    1398    1401      55    1383    1398
-    1404      56    1377    1374    1410      58    1377    1383    1386      59
-    1377    1383    1398      60    1374    1368    1422      25    1374    1377
-    1383      62    1374    1410    1404      63    1374    1410    1413      64
-    1368    1374    1377      65    1368    1374    1410      66    1368    1422
-    1416      34    1365    1359    1416       4    1365    1368    1374      36
-    1365    1368    1422       4    1359    1365    1368      37    1359    1416
-    1422      34    1359    1416    1431       4    1350    1359    1365      41
-    1350    1359    1416      42    1347    1350    1359      47    1344    1338
-    1347       1    1341    1338    1344      48    1341    1338    1347       1
-    1338    1347    1350      49    1527    1530    1533       1    1527    1530
-    1536       1    1527    1530    1539       2    1518    1512    1527       4
-    1512    1527    1530       8    1500    1506    1509      51    1497    1494
-    1500      51    1494    1500    1506      52    1482    1479    1494      53
-    1479    1494    1497      55    1479    1494    1500      56    1473    1470
-    1506      58    1473    1479    1482      59    1473    1479    1494      60
-    1470    1464    1518      25    1470    1473    1479      62    1470    1506
-    1500      63    1470    1506    1509      64    1464    1470    1473      65
-    1464    1470    1506      66    1464    1518    1512      34    1461    1455
-    1512       4    1461    1464    1470      36    1461    1464    1518       4
-    1455    1461    1464      37    1455    1512    1518      34    1455    1512
-    1527       4    1446    1455    1461      41    1446    1455    1512      42
-    1443    1446    1455      47    1440    1434    1443       1    1437    1434
-    1440      48    1437    1434    1443       1    1434    1443    1446      49
-    1623    1626    1629       1    1623    1626    1632       1    1623    1626
-    1635       2    1614    1608    1623       4    1608    1623    1626       8
-    1596    1602    1605      51    1593    1590    1596      51    1590    1596
-    1602      52    1578    1575    1590      53    1575    1590    1593      55
-    1575    1590    1596      56    1569    1566    1602      58    1569    1575
-    1578      59    1569    1575    1590      60    1566    1560    1614      25
-    1566    1569    1575      62    1566    1602    1596      63    1566    1602
-    1605      64    1560    1566    1569      65    1560    1566    1602      66
-    1560    1614    1608      34    1557    1551    1608       4    1557    1560
-    1566      36    1557    1560    1614       4    1551    1557    1560      37
-    1551    1608    1614      34    1551    1608    1623       4    1542    1551
-    1557      41    1542    1551    1608      42    1539    1542    1551      47
-    1536    1530    1539       1    1533    1530    1536      48    1533    1530
-    1539       1    1530    1539    1542      49    1719    1722    1725       1
-    1719    1722    1728       1    1719    1722    1731       2    1710    1704
-    1719       4    1704    1719    1722       8    1692    1698    1701      51
-    1689    1686    1692      51    1686    1692    1698      52    1674    1671
-    1686      53    1671    1686    1689      55    1671    1686    1692      56
-    1665    1662    1698      58    1665    1671    1674      59    1665    1671
-    1686      60    1662    1656    1710      25    1662    1665    1671      62
-    1662    1698    1692      63    1662    1698    1701      64    1656    1662
-    1665      65    1656    1662    1698      66    1656    1710    1704      34
-    1653    1647    1704       4    1653    1656    1662      36    1653    1656
-    1710       4    1647    1653    1656      37    1647    1704    1710      34
-    1647    1704    1719       4    1638    1647    1653      41    1638    1647
-    1704      42    1635    1638    1647      47    1632    1626    1635       1
-    1629    1626    1632      48    1629    1626    1635       1    1626    1635
-    1638      49    1815    1818    1821       1    1815    1818    1824       1
-    1815    1818    1827       2    1806    1800    1815       4    1800    1815
-    1818       8    1788    1794    1797      51    1785    1782    1788      51
-    1782    1788    1794      52    1770    1767    1782      53    1767    1782
-    1785      55    1767    1782    1788      56    1761    1758    1794      58
-    1761    1767    1770      59    1761    1767    1782      60    1758    1752
-    1806      25    1758    1761    1767      62    1758    1794    1788      63
-    1758    1794    1797      64    1752    1758    1761      65    1752    1758
-    1794      66    1752    1806    1800      34    1749    1743    1800       4
-    1749    1752    1758      36    1749    1752    1806       4    1743    1749
-    1752      37    1743    1800    1806      34    1743    1800    1815       4
-    1734    1743    1749      41    1734    1743    1800      42    1731    1734
-    1743      47    1728    1722    1731       1    1725    1722    1728      48
-    1725    1722    1731       1    1722    1731    1734      49    1911    1914
-    1917       1    1911    1914    1920       1    1911    1914    1923       2
-    1902    1896    1911       4    1896    1911    1914       8    1884    1890
-    1893      51    1881    1878    1884      51    1878    1884    1890      52
-    1866    1863    1878      53    1863    1878    1881      55    1863    1878
-    1884      56    1857    1854    1890      58    1857    1863    1866      59
-    1857    1863    1878      60    1854    1848    1902      25    1854    1857
-    1863      62    1854    1890    1884      63    1854    1890    1893      64
-    1848    1854    1857      65    1848    1854    1890      66    1848    1902
-    1896      34    1845    1839    1896       4    1845    1848    1854      36
-    1845    1848    1902       4    1839    1845    1848      37    1839    1896
-    1902      34    1839    1896    1911       4    1830    1839    1845      41
-    1830    1839    1896      42    1827    1830    1839      47    1824    1818
-    1827       1    1821    1818    1824      48    1821    1818    1827       1
-    1818    1827    1830      49    2007    2010    2013       1    2007    2010
-    2016       1    2007    2010    2019       2    1998    1992    2007       4
-    1992    2007    2010       8    1980    1986    1989      51    1977    1974
-    1980      51    1974    1980    1986      52    1962    1959    1974      53
-    1959    1974    1977      55    1959    1974    1980      56    1953    1950
-    1986      58    1953    1959    1962      59    1953    1959    1974      60
-    1950    1944    1998      25    1950    1953    1959      62    1950    1986
-    1980      63    1950    1986    1989      64    1944    1950    1953      65
-    1944    1950    1986      66    1944    1998    1992      34    1941    1935
-    1992       4    1941    1944    1950      36    1941    1944    1998       4
-    1935    1941    1944      37    1935    1992    1998      34    1935    1992
-    2007       4    1926    1935    1941      41    1926    1935    1992      42
-    1923    1926    1935      47    1920    1914    1923       1    1917    1914
-    1920      48    1917    1914    1923       1    1914    1923    1926      49
-    2103    2106    2109       1    2103    2106    2112       1    2103    2106
-    2115       2    2094    2088    2103       4    2088    2103    2106       8
-    2076    2082    2085      51    2073    2070    2076      51    2070    2076
-    2082      52    2058    2055    2070      53    2055    2070    2073      55
-    2055    2070    2076      56    2049    2046    2082      58    2049    2055
-    2058      59    2049    2055    2070      60    2046    2040    2094      25
-    2046    2049    2055      62    2046    2082    2076      63    2046    2082
-    2085      64    2040    2046    2049      65    2040    2046    2082      66
-    2040    2094    2088      34    2037    2031    2088       4    2037    2040
-    2046      36    2037    2040    2094       4    2031    2037    2040      37
-    2031    2088    2094      34    2031    2088    2103       4    2022    2031
-    2037      41    2022    2031    2088      42    2019    2022    2031      47
-    2016    2010    2019       1    2013    2010    2016      48    2013    2010
-    2019       1    2010    2019    2022      49    2199    2202    2205       1
-    2199    2202    2208       1    2199    2202    2211       2    2190    2184
-    2199       4    2184    2199    2202       8    2172    2178    2181      51
-    2169    2166    2172      51    2166    2172    2178      52    2154    2151
-    2166      53    2151    2166    2169      55    2151    2166    2172      56
-    2145    2142    2178      58    2145    2151    2154      59    2145    2151
-    2166      60    2142    2136    2190      25    2142    2145    2151      62
-    2142    2178    2172      63    2142    2178    2181      64    2136    2142
-    2145      65    2136    2142    2178      66    2136    2190    2184      34
-    2133    2127    2184       4    2133    2136    2142      36    2133    2136
-    2190       4    2127    2133    2136      37    2127    2184    2190      34
-    2127    2184    2199       4    2118    2127    2133      41    2118    2127
-    2184      42    2115    2118    2127      47    2112    2106    2115       1
-    2109    2106    2112      48    2109    2106    2115       1    2106    2115
-    2118      49    2286    2280    2295      67    2268    2274    2277      51
-    2265    2262    2268      51    2262    2268    2274      52    2250    2247
-    2262      53    2247    2262    2265      55    2247    2262    2268      56
-    2241    2238    2274      58    2241    2247    2250      59    2241    2247
-    2262      60    2238    2232    2286      25    2238    2241    2247      62
-    2238    2274    2268      63    2238    2274    2277      64    2232    2238
-    2241      65    2232    2238    2274      66    2232    2286    2280      34
-    2229    2223    2280       4    2229    2232    2238      36    2229    2232
-    2286       4    2223    2229    2232      37    2223    2280    2286      34
-    2223    2280    2295      67    2214    2223    2229      41    2214    2223
-    2280      42    2211    2214    2223      47    2208    2202    2211       1
-    2205    2202    2208      48    2205    2202    2211       1    2202    2211
-    2214      49    2388    2391    2394       1    2388    2391    2397       1
-    2388    2391    2400       2    2379    2373    2388       4    2373    2388
-    2391       8    2361    2367    2370      10    2358    2361    2367      11
-    2349    2346    2358      13    2346    2343    2370      14    2346    2358
-    2361      16    2343    2346    2349      17    2343    2346    2358      18
-    2343    2370    2367      19    2340    2343    2346      20    2340    2343
-    2370      21    2334    2331    2370      23    2334    2340    2343      24
-    2331    2325    2379      25    2331    2334    2340      27    2331    2370
-    2343      28    2331    2370    2367      29    2325    2331    2334      32
-    2325    2331    2370      33    2325    2379    2373      34    2322    2316
-    2373       4    2322    2325    2331      36    2322    2325    2379       4
-    2316    2322    2325      37    2316    2373    2379      34    2316    2373
-    2388       4    2307    2316    2322      41    2307    2316    2373      42
-    2304    2307    2316      44    2484    2487    2490       1    2484    2487
-    2493       1    2484    2487    2496       2    2475    2469    2484       4
-    2469    2484    2487       8    2457    2463    2466      10    2454    2457
-    2463      11    2445    2442    2454      13    2442    2439    2466      14
-    2442    2454    2457      16    2439    2442    2445      17    2439    2442
-    2454      18    2439    2466    2463      19    2436    2439    2442      20
-    2436    2439    2466      21    2430    2427    2466      23    2430    2436
-    2439      24    2427    2421    2475      25    2427    2430    2436      27
-    2427    2466    2439      28    2427    2466    2463      29    2421    2427
-    2430      32    2421    2427    2466      33    2421    2475    2469      34
-    2418    2412    2469       4    2418    2421    2427      36    2418    2421
-    2475       4    2412    2418    2421      37    2412    2469    2475      34
-    2412    2469    2484       4    2403    2412    2418      41    2403    2412
-    2469      42    2400    2403    2412      47    2397    2391    2400       1
-    2394    2391    2397      48    2394    2391    2400       1    2391    2400
-    2403      49    2580    2583    2586       1    2580    2583    2589       1
-    2580    2583    2592       2    2571    2565    2580       4    2565    2580
-    2583       8    2553    2559    2562      10    2550    2553    2559      11
-    2541    2538    2550      13    2538    2535    2562      14    2538    2550
-    2553      16    2535    2538    2541      17    2535    2538    2550      18
-    2535    2562    2559      19    2532    2535    2538      20    2532    2535
-    2562      21    2526    2523    2562      23    2526    2532    2535      24
-    2523    2517    2571      25    2523    2526    2532      27    2523    2562
-    2535      28    2523    2562    2559      29    2517    2523    2526      32
-    2517    2523    2562      33    2517    2571    2565      34    2514    2508
-    2565       4    2514    2517    2523      36    2514    2517    2571       4
-    2508    2514    2517      37    2508    2565    2571      34    2508    2565
-    2580       4    2499    2508    2514      41    2499    2508    2565      42
-    2496    2499    2508      47    2493    2487    2496       1    2490    2487
-    2493      48    2490    2487    2496       1    2487    2496    2499      49
-    2676    2679    2682       1    2676    2679    2685       1    2676    2679
-    2688       2    2667    2661    2676       4    2661    2676    2679       8
-    2649    2655    2658      10    2646    2649    2655      11    2637    2634
-    2646      13    2634    2631    2658      14    2634    2646    2649      16
-    2631    2634    2637      17    2631    2634    2646      18    2631    2658
-    2655      19    2628    2631    2634      20    2628    2631    2658      21
-    2622    2619    2658      23    2622    2628    2631      24    2619    2613
-    2667      25    2619    2622    2628      27    2619    2658    2631      28
-    2619    2658    2655      29    2613    2619    2622      32    2613    2619
-    2658      33    2613    2667    2661      34    2610    2604    2661       4
-    2610    2613    2619      36    2610    2613    2667       4    2604    2610
-    2613      37    2604    2661    2667      34    2604    2661    2676       4
-    2595    2604    2610      41    2595    2604    2661      42    2592    2595
-    2604      47    2589    2583    2592       1    2586    2583    2589      48
-    2586    2583    2592       1    2583    2592    2595      49    2772    2775
-    2778       1    2772    2775    2781       1    2772    2775    2784       2
-    2763    2757    2772       4    2757    2772    2775       8    2745    2751
-    2754      10    2742    2745    2751      11    2733    2730    2742      13
-    2730    2727    2754      14    2730    2742    2745      16    2727    2730
-    2733      17    2727    2730    2742      18    2727    2754    2751      19
-    2724    2727    2730      20    2724    2727    2754      21    2718    2715
-    2754      23    2718    2724    2727      24    2715    2709    2763      25
-    2715    2718    2724      27    2715    2754    2727      28    2715    2754
-    2751      29    2709    2715    2718      32    2709    2715    2754      33
-    2709    2763    2757      34    2706    2700    2757       4    2706    2709
-    2715      36    2706    2709    2763       4    2700    2706    2709      37
-    2700    2757    2763      34    2700    2757    2772       4    2691    2700
-    2706      41    2691    2700    2757      42    2688    2691    2700      47
-    2685    2679    2688       1    2682    2679    2685      48    2682    2679
-    2688       1    2679    2688    2691      49    2868    2871    2874       1
-    2868    2871    2877       1    2868    2871    2880       2    2859    2853
-    2868       4    2853    2868    2871       8    2841    2847    2850      10
-    2838    2841    2847      11    2829    2826    2838      13    2826    2823
-    2850      14    2826    2838    2841      16    2823    2826    2829      17
-    2823    2826    2838      18    2823    2850    2847      19    2820    2823
-    2826      20    2820    2823    2850      21    2814    2811    2850      23
-    2814    2820    2823      24    2811    2805    2859      25    2811    2814
-    2820      27    2811    2850    2823      28    2811    2850    2847      29
-    2805    2811    2814      32    2805    2811    2850      33    2805    2859
-    2853      34    2802    2796    2853       4    2802    2805    2811      36
-    2802    2805    2859       4    2796    2802    2805      37    2796    2853
-    2859      34    2796    2853    2868       4    2787    2796    2802      41
-    2787    2796    2853      42    2784    2787    2796      47    2781    2775
-    2784       1    2778    2775    2781      48    2778    2775    2784       1
-    2775    2784    2787      49    2964    2967    2970       1    2964    2967
-    2973       1    2964    2967    2976       2    2955    2949    2964       4
-    2949    2964    2967       8    2937    2943    2946      10    2934    2937
-    2943      11    2925    2922    2934      13    2922    2919    2946      14
-    2922    2934    2937      16    2919    2922    2925      17    2919    2922
-    2934      18    2919    2946    2943      19    2916    2919    2922      20
-    2916    2919    2946      21    2910    2907    2946      23    2910    2916
-    2919      24    2907    2901    2955      25    2907    2910    2916      27
-    2907    2946    2919      28    2907    2946    2943      29    2901    2907
-    2910      32    2901    2907    2946      33    2901    2955    2949      34
-    2898    2892    2949       4    2898    2901    2907      36    2898    2901
-    2955       4    2892    2898    2901      37    2892    2949    2955      34
-    2892    2949    2964       4    2883    2892    2898      41    2883    2892
-    2949      42    2880    2883    2892      47    2877    2871    2880       1
-    2874    2871    2877      48    2874    2871    2880       1    2871    2880
-    2883      49    3060    3063    3066       1    3060    3063    3069       1
-    3060    3063    3072       2    3051    3045    3060       4    3045    3060
-    3063       8    3033    3039    3042      10    3030    3033    3039      11
-    3021    3018    3030      13    3018    3015    3042      14    3018    3030
-    3033      16    3015    3018    3021      17    3015    3018    3030      18
-    3015    3042    3039      19    3012    3015    3018      20    3012    3015
-    3042      21    3006    3003    3042      23    3006    3012    3015      24
-    3003    2997    3051      25    3003    3006    3012      27    3003    3042
-    3015      28    3003    3042    3039      29    2997    3003    3006      32
-    2997    3003    3042      33    2997    3051    3045      34    2994    2988
-    3045       4    2994    2997    3003      36    2994    2997    3051       4
-    2988    2994    2997      37    2988    3045    3051      34    2988    3045
-    3060       4    2979    2988    2994      41    2979    2988    3045      42
-    2976    2979    2988      47    2973    2967    2976       1    2970    2967
-    2973      48    2970    2967    2976       1    2967    2976    2979      49
-    3156    3159    3162       1    3156    3159    3165       1    3156    3159
-    3168       2    3147    3141    3156       4    3141    3156    3159       8
-    3129    3135    3138      10    3126    3129    3135      11    3117    3114
-    3126      13    3114    3111    3138      14    3114    3126    3129      16
-    3111    3114    3117      17    3111    3114    3126      18    3111    3138
-    3135      19    3108    3111    3114      20    3108    3111    3138      21
-    3102    3099    3138      23    3102    3108    3111      24    3099    3093
-    3147      25    3099    3102    3108      27    3099    3138    3111      28
-    3099    3138    3135      29    3093    3099    3102      32    3093    3099
-    3138      33    3093    3147    3141      34    3090    3084    3141       4
-    3090    3093    3099      36    3090    3093    3147       4    3084    3090
-    3093      37    3084    3141    3147      34    3084    3141    3156       4
-    3075    3084    3090      41    3075    3084    3141      42    3072    3075
-    3084      47    3069    3063    3072       1    3066    3063    3069      48
-    3066    3063    3072       1    3063    3072    3075      49    3252    3255
-    3258       1    3252    3255    3261       1    3252    3255    3264       2
-    3243    3237    3252       4    3237    3252    3255       8    3225    3231
-    3234      10    3222    3225    3231      11    3213    3210    3222      13
-    3210    3207    3234      14    3210    3222    3225      16    3207    3210
-    3213      17    3207    3210    3222      18    3207    3234    3231      19
-    3204    3207    3210      20    3204    3207    3234      21    3198    3195
-    3234      23    3198    3204    3207      24    3195    3189    3243      25
-    3195    3198    3204      27    3195    3234    3207      28    3195    3234
-    3231      29    3189    3195    3198      32    3189    3195    3234      33
-    3189    3243    3237      34    3186    3180    3237       4    3186    3189
-    3195      36    3186    3189    3243       4    3180    3186    3189      37
-    3180    3237    3243      34    3180    3237    3252       4    3171    3180
-    3186      41    3171    3180    3237      42    3168    3171    3180      47
-    3165    3159    3168       1    3162    3159    3165      48    3162    3159
-    3168       1    3159    3168    3171      49    3348    3351    3354       1
-    3348    3351    3357       1    3348    3351    3360       2    3339    3333
-    3348       4    3333    3348    3351       8    3321    3327    3330      10
-    3318    3321    3327      11    3309    3306    3318      13    3306    3303
-    3330      14    3306    3318    3321      16    3303    3306    3309      17
-    3303    3306    3318      18    3303    3330    3327      19    3300    3303
-    3306      20    3300    3303    3330      21    3294    3291    3330      23
-    3294    3300    3303      24    3291    3285    3339      25    3291    3294
-    3300      27    3291    3330    3303      28    3291    3330    3327      29
-    3285    3291    3294      32    3285    3291    3330      33    3285    3339
-    3333      34    3282    3276    3333       4    3282    3285    3291      36
-    3282    3285    3339       4    3276    3282    3285      37    3276    3333
-    3339      34    3276    3333    3348       4    3267    3276    3282      41
-    3267    3276    3333      42    3264    3267    3276      47    3261    3255
-    3264       1    3258    3255    3261      48    3258    3255    3264       1
-    3255    3264    3267      49    3444    3447    3450       1    3444    3447
-    3453       1    3444    3447    3456       2    3435    3429    3444       4
-    3429    3444    3447       8    3417    3423    3426      10    3414    3417
-    3423      11    3405    3402    3414      13    3402    3399    3426      14
-    3402    3414    3417      16    3399    3402    3405      17    3399    3402
-    3414      18    3399    3426    3423      19    3396    3399    3402      20
-    3396    3399    3426      21    3390    3387    3426      23    3390    3396
-    3399      24    3387    3381    3435      25    3387    3390    3396      27
-    3387    3426    3399      28    3387    3426    3423      29    3381    3387
-    3390      32    3381    3387    3426      33    3381    3435    3429      34
-    3378    3372    3429       4    3378    3381    3387      36    3378    3381
-    3435       4    3372    3378    3381      37    3372    3429    3435      34
-    3372    3429    3444       4    3363    3372    3378      41    3363    3372
-    3429      42    3360    3363    3372      47    3357    3351    3360       1
-    3354    3351    3357      48    3354    3351    3360       1    3351    3360
-    3363      49    3540    3543    3546       1    3540    3543    3549       1
-    3540    3543    3552       2    3531    3525    3540       4    3525    3540
-    3543       8    3513    3519    3522      10    3510    3513    3519      11
-    3501    3498    3510      13    3498    3495    3522      14    3498    3510
-    3513      16    3495    3498    3501      17    3495    3498    3510      18
-    3495    3522    3519      19    3492    3495    3498      20    3492    3495
-    3522      21    3486    3483    3522      23    3486    3492    3495      24
-    3483    3477    3531      25    3483    3486    3492      27    3483    3522
-    3495      28    3483    3522    3519      29    3477    3483    3486      32
-    3477    3483    3522      33    3477    3531    3525      34    3474    3468
-    3525       4    3474    3477    3483      36    3474    3477    3531       4
-    3468    3474    3477      37    3468    3525    3531      34    3468    3525
-    3540       4    3459    3468    3474      41    3459    3468    3525      42
-    3456    3459    3468      47    3453    3447    3456       1    3450    3447
-    3453      48    3450    3447    3456       1    3447    3456    3459      49
-    3636    3639    3642       1    3636    3639    3645       1    3636    3639
-    3648       2    3627    3621    3636       4    3621    3636    3639       8
-    3609    3615    3618      10    3606    3609    3615      11    3597    3594
-    3606      13    3594    3591    3618      14    3594    3606    3609      16
-    3591    3594    3597      17    3591    3594    3606      18    3591    3618
-    3615      19    3588    3591    3594      20    3588    3591    3618      21
-    3582    3579    3618      23    3582    3588    3591      24    3579    3573
-    3627      25    3579    3582    3588      27    3579    3618    3591      28
-    3579    3618    3615      29    3573    3579    3582      32    3573    3579
-    3618      33    3573    3627    3621      34    3570    3564    3621       4
-    3570    3573    3579      36    3570    3573    3627       4    3564    3570
-    3573      37    3564    3621    3627      34    3564    3621    3636       4
-    3555    3564    3570      41    3555    3564    3621      42    3552    3555
-    3564      47    3549    3543    3552       1    3546    3543    3549      48
-    3546    3543    3552       1    3543    3552    3555      49    3732    3735
-    3738       1    3732    3735    3741       1    3732    3735    3744       2
-    3723    3717    3732       4    3717    3732    3735       8    3705    3711
-    3714      51    3702    3699    3705      51    3699    3705    3711      52
-    3687    3684    3699      53    3684    3699    3702      55    3684    3699
-    3705      56    3678    3675    3711      58    3678    3684    3687      59
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-    3666    3669    3723       4    3660    3666    3669      37    3660    3717
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-    3801      51    3795    3801    3807      52    3783    3780    3795      53
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-    3771    3765    3819      25    3771    3774    3780      62    3771    3807
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-    3756    3762    3765      37    3756    3813    3819      34    3756    3813
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-    3741      48    3738    3735    3744       1    3735    3744    3747      49
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-    3897    3903    3906      51    3894    3891    3897      51    3891    3897
-    3903      52    3879    3876    3891      53    3876    3891    3894      55
-    3876    3891    3897      56    3870    3867    3903      58    3870    3876
-    3879      59    3870    3876    3891      60    3867    3861    3915      25
-    3867    3870    3876      62    3867    3903    3897      63    3867    3903
-    3906      64    3861    3867    3870      65    3861    3867    3903      66
-    3861    3915    3909      34    3858    3852    3909       4    3858    3861
-    3867      36    3858    3861    3915       4    3852    3858    3861      37
-    3852    3909    3915      34    3852    3909    3924       4    3843    3852
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-    3837    3831    3840       1    3834    3831    3837      48    3834    3831
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-    4011       4    3948    3954    3957      37    3948    4005    4011      34
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-    3930    3927    3933      48    3930    3927    3936       1    3927    3936
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-    4119       8    4089    4095    4098      51    4086    4083    4089      51
-    4083    4089    4095      52    4071    4068    4083      53    4068    4083
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-    4059    4095    4098      64    4053    4059    4062      65    4053    4059
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-    4050    4053    4059      36    4050    4053    4107       4    4044    4050
-    4053      37    4044    4101    4107      34    4044    4101    4116       4
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-    4044      47    4029    4023    4032       1    4026    4023    4029      48
-    4026    4023    4032       1    4023    4032    4035      49    4212    4215
-    4218       1    4212    4215    4221       1    4212    4215    4224       2
-    4203    4197    4212       4    4197    4212    4215       8    4185    4191
-    4194      51    4182    4179    4185      51    4179    4185    4191      52
-    4167    4164    4179      53    4164    4179    4182      55    4164    4179
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-    4164      62    4155    4191    4185      63    4155    4191    4194      64
-    4149    4155    4158      65    4149    4155    4191      66    4149    4203
-    4197      34    4146    4140    4197       4    4146    4149    4155      36
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-    4203      34    4140    4197    4212       4    4131    4140    4146      41
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-    4224    4227    4236      47    4221    4215    4224       1    4218    4215
-    4221      48    4218    4215    4224       1    4215    4224    4227      49
-    4404    4407    4410       1    4404    4407    4413       1    4404    4407
-    4416       2    4395    4389    4404       4    4389    4404    4407       8
-    4377    4383    4386      51    4374    4371    4377      51    4371    4377
-    4383      52    4359    4356    4371      53    4356    4371    4374      55
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-    4347      36    4338    4341    4395       4    4332    4338    4341      37
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-    4317    4311    4320       1    4314    4311    4317      48    4314    4311
-    4320       1    4311    4320    4323      49    4500    4503    4506       1
-    4500    4503    4509       1    4500    4503    4512       2    4491    4485
-    4500       4    4485    4500    4503       8    4473    4479    4482      51
-    4470    4467    4473      51    4467    4473    4479      52    4455    4452
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-    4443    4479    4473      63    4443    4479    4482      64    4437    4443
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-    4542    4539    4575      58    4542    4548    4551      59    4542    4548
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-    4539    4575    4569      63    4539    4575    4578      64    4533    4539
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-    4530    4524    4581       4    4530    4533    4539      36    4530    4533
-    4587       4    4524    4530    4533      37    4524    4581    4587      34
-    4524    4581    4596      67    4515    4524    4530      41    4515    4524
-    4581      42    4512    4515    4524      47    4509    4503    4512       1
-    4506    4503    4509      48    4506    4503    4512       1    4503    4512
-    4515      49
-%FLAG DIHEDRALS_INC_HYDROGEN                                                    
-%FORMAT(10I8)                                                                   
-      84      78      72      87       4      84      78     -72      87       5
-      81      78      72      87       4      81      78     -72      87       5
-      75      72      78      81       7      75      72      78      84       7
-      75      72      87      90       6      63      60      66      69      11
-      54      48      45      57      13      51      48      45      57      13
-      45      57      60      63      11      42      45      48      51      13
-      42      45      48      54      13      36      33      30      69      17
-      36      33      39      42      18      30      24      78      81       7
-      30      24      78      84       7      27      24      30      33      10
-      27      24      30      69      10      27      24      78      72       7
-      27      24      78      81       7      27      24      78      84       7
-      24      30      33      36      17      24      78      72      75       7
-      21      15      72      75       4      21      15     -72      75       5
-      21      24      78      81       4      21      24     -78      81       5
-      21      24      78      84       4      21      24     -78      84       5
-      18      15      21      24       6      18      15      72      75       7
-      18      15      72      78       7      18      15      72      87       4
-      18      15     -72      87       5      15      21      24      27       6
-      15      72      78      81      30      15      72      78      84      30
-      12       6      15      18       7      12       6      15      21       4
-      12       6      15      72       7       9       6      15      18       7
-       9       6      15      21       4       9       6      15      72       7
-       6      15      72      75       7       3       6      15      18       4
-       0       3       6       9      34       0       3       6      12      34
-       0       3       6      15      34     180     174     168     183       4
-     180     174    -168     183       5     177     174     168     183       4
-     177     174    -168     183       5     171     168     174     177       7
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-     138     141     144     147      13     138     141     144     150      13
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-     123     120     174     168       7     123     120     174     177       7
-     123     120     174     180       7     120     126     129     132      17
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-     117     111    -168     171       5     117     120     174     177       4
-     117     120    -174     177       5     117     120     174     180       4
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-     219     216     270     264       7     219     216     270     273       7
-     219     216     270     276       7     216     222     225     228      17
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-     213     207    -264     267       5     213     216     270     273       4
-     213     216    -270     273       5     213     216     270     276       4
-     213     216    -270     276       5     210     207     213     216       6
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-     210     207     264     279       4     210     207    -264     279       5
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-     204     198     207     213       4     204     198     207     264       7
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-     201     198     207     264       7     198     207     264     267       7
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-     324     321     318     357      17     324     321     327     330      18
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-     309     303    -360     363       5     309     312     366     369       4
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-     411     408     462     456       7     411     408     462     465       7
-     411     408     462     468       7     408     414     417     420      17
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-     405     399    -456     459       5     405     408     462     465       4
-     405     408    -462     465       5     405     408     462     468       4
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-     393     390     399     402       7     393     390     399     405       4
-     393     390     399     456       7     390     399     456     459       7
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-     507     504     558     564       7     504     510     513     516      17
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-     501     504    -558     561       5     501     504     558     564       4
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-     594     591     648     663       4     594     591    -648     663       5
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-     591     648     654     660      30     588     582     591     594       7
-     588     582     591     597       4     588     582     591     648       7
-     585     582     591     594       7     585     582     591     597       4
-     585     582     591     648       7     582     591     648     651       7
-     579     582     591     594       4     570     579     582     585       6
-     570     579     582     588       6     756     750     744     759       4
-     756     750    -744     759       5     753     750     744     759       4
-     753     750    -744     759       5     747     744     750     753       7
-     747     744     750     756       7     747     744     759     762       6
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-     723     720     717     729      13     717     729     732     735      11
-     714     717     720     723      13     714     717     720     726      13
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-    1659    1656    1710    1716       7    1656    1662    1665    1668      37
-    1656    1710    1704    1707       7    1653    1647    1704    1707       4
-    1653    1647   -1704    1707       5    1653    1656    1710    1713       4
-    1653    1656   -1710    1713       5    1653    1656    1710    1716       4
-    1653    1656   -1710    1716       5    1650    1647    1653    1656       6
-    1650    1647    1704    1707       7    1650    1647    1704    1710       7
-    1650    1647    1704    1719       4    1650    1647   -1704    1719       5
-    1647    1653    1656    1659       6    1647    1704    1710    1713      30
-    1647    1704    1710    1716      30    1644    1638    1647    1650       7
-    1644    1638    1647    1653       4    1644    1638    1647    1704       7
-    1641    1638    1647    1650       7    1641    1638    1647    1653       4
-    1641    1638    1647    1704       7    1638    1647    1704    1707       7
-    1635    1638    1647    1650       4    1626    1635    1638    1641       6
-    1626    1635    1638    1644       6    1812    1806    1800    1815       4
-    1812    1806   -1800    1815       5    1809    1806    1800    1815       4
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-    1803    1800    1806    1812       7    1803    1800    1815    1818       6
-    1791    1788    1794    1797      35    1785    1782    1788    1791      35
-    1779    1770    1767    1782       5    1776    1770    1767    1782       5
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-    1764    1761    1758    1794      37    1764    1761    1767    1770      38
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-    1761    1767   -1770    1773      41    1761    1767    1770    1776      40
-    1761    1767   -1770    1776      41    1761    1767    1770    1779      40
-    1761    1767   -1770    1779      41    1758    1752    1806    1809       7
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-    1746    1743    1800    1815       4    1746    1743   -1800    1815       5
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-    1731    1734    1743    1746       4    1722    1731    1734    1737       6
-    1722    1731    1734    1740       6    1908    1902    1896    1911       4
-    1908    1902   -1896    1911       5    1905    1902    1896    1911       4
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-    1857    1863   -1866    1872      41    1857    1863    1866    1875      40
-    1857    1863   -1866    1875      41    1854    1848    1902    1905       7
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-    1851    1848    1854    1857      10    1851    1848    1854    1890      10
-    1851    1848    1902    1896       7    1851    1848    1902    1905       7
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-    1848    1902    1896    1899       7    1845    1839    1896    1899       4
-    1845    1839   -1896    1899       5    1845    1848    1902    1905       4
-    1845    1848   -1902    1905       5    1845    1848    1902    1908       4
-    1845    1848   -1902    1908       5    1842    1839    1845    1848       6
-    1842    1839    1896    1899       7    1842    1839    1896    1902       7
-    1842    1839    1896    1911       4    1842    1839   -1896    1911       5
-    1839    1845    1848    1851       6    1839    1896    1902    1905      30
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-    1836    1830    1839    1845       4    1836    1830    1839    1896       7
-    1833    1830    1839    1842       7    1833    1830    1839    1845       4
-    1833    1830    1839    1896       7    1830    1839    1896    1899       7
-    1827    1830    1839    1842       4    1818    1827    1830    1833       6
-    1818    1827    1830    1836       6    2004    1998    1992    2007       4
-    2004    1998   -1992    2007       5    2001    1998    1992    2007       4
-    2001    1998   -1992    2007       5    1995    1992    1998    2001       7
-    1995    1992    1998    2004       7    1995    1992    2007    2010       6
-    1983    1980    1986    1989      35    1977    1974    1980    1983      35
-    1971    1962    1959    1974       5    1968    1962    1959    1974       5
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-    1953    1959   -1962    1971      41    1950    1944    1998    2001       7
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-    1947    1944    1950    1953      10    1947    1944    1950    1986      10
-    1947    1944    1998    1992       7    1947    1944    1998    2001       7
-    1947    1944    1998    2004       7    1944    1950    1953    1956      37
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-    1941    1935   -1992    1995       5    1941    1944    1998    2001       4
-    1941    1944   -1998    2001       5    1941    1944    1998    2004       4
-    1941    1944   -1998    2004       5    1938    1935    1941    1944       6
-    1938    1935    1992    1995       7    1938    1935    1992    1998       7
-    1938    1935    1992    2007       4    1938    1935   -1992    2007       5
-    1935    1941    1944    1947       6    1935    1992    1998    2001      30
-    1935    1992    1998    2004      30    1932    1926    1935    1938       7
-    1932    1926    1935    1941       4    1932    1926    1935    1992       7
-    1929    1926    1935    1938       7    1929    1926    1935    1941       4
-    1929    1926    1935    1992       7    1926    1935    1992    1995       7
-    1923    1926    1935    1938       4    1914    1923    1926    1929       6
-    1914    1923    1926    1932       6    2100    2094    2088    2103       4
-    2100    2094   -2088    2103       5    2097    2094    2088    2103       4
-    2097    2094   -2088    2103       5    2091    2088    2094    2097       7
-    2091    2088    2094    2100       7    2091    2088    2103    2106       6
-    2079    2076    2082    2085      35    2073    2070    2076    2079      35
-    2067    2058    2055    2070       5    2064    2058    2055    2070       5
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-    2040    2094    2088    2091       7    2037    2031    2088    2091       4
-    2037    2031   -2088    2091       5    2037    2040    2094    2097       4
-    2037    2040   -2094    2097       5    2037    2040    2094    2100       4
-    2037    2040   -2094    2100       5    2034    2031    2037    2040       6
-    2034    2031    2088    2091       7    2034    2031    2088    2094       7
-    2034    2031    2088    2103       4    2034    2031   -2088    2103       5
-    2031    2037    2040    2043       6    2031    2088    2094    2097      30
-    2031    2088    2094    2100      30    2028    2022    2031    2034       7
-    2028    2022    2031    2037       4    2028    2022    2031    2088       7
-    2025    2022    2031    2034       7    2025    2022    2031    2037       4
-    2025    2022    2031    2088       7    2022    2031    2088    2091       7
-    2019    2022    2031    2034       4    2010    2019    2022    2025       6
-    2010    2019    2022    2028       6    2196    2190    2184    2199       4
-    2196    2190   -2184    2199       5    2193    2190    2184    2199       4
-    2193    2190   -2184    2199       5    2187    2184    2190    2193       7
-    2187    2184    2190    2196       7    2187    2184    2199    2202       6
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-    2148    2145    2142    2178      37    2148    2145    2151    2154      38
-    2148    2145    2151    2166      38    2145    2151    2154    2157      40
-    2145    2151   -2154    2157      41    2145    2151    2154    2160      40
-    2145    2151   -2154    2160      41    2145    2151    2154    2163      40
-    2145    2151   -2154    2163      41    2142    2136    2190    2193       7
-    2142    2136    2190    2196       7    2142    2178    2172    2175      35
-    2139    2136    2142    2145      10    2139    2136    2142    2178      10
-    2139    2136    2190    2184       7    2139    2136    2190    2193       7
-    2139    2136    2190    2196       7    2136    2142    2145    2148      37
-    2136    2190    2184    2187       7    2133    2127    2184    2187       4
-    2133    2127   -2184    2187       5    2133    2136    2190    2193       4
-    2133    2136   -2190    2193       5    2133    2136    2190    2196       4
-    2133    2136   -2190    2196       5    2130    2127    2133    2136       6
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-    2130    2127    2184    2199       4    2130    2127   -2184    2199       5
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-    2127    2184    2190    2196      30    2124    2118    2127    2130       7
-    2124    2118    2127    2133       4    2124    2118    2127    2184       7
-    2121    2118    2127    2130       7    2121    2118    2127    2133       4
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-    2244    2241    2238    2274      37    2244    2241    2247    2250      38
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-    2241    2247   -2250    2253      41    2241    2247    2250    2256      40
-    2241    2247   -2250    2256      41    2241    2247    2250    2259      40
-    2241    2247   -2250    2259      41    2238    2232    2286    2289       7
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-    2229    2223   -2280    2283       5    2229    2232    2286    2289       4
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-    2229    2232   -2286    2292       5    2226    2223    2229    2232       6
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-    2217    2214    2223    2226       7    2217    2214    2223    2229       4
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-    2211    2214    2223    2226       4    2202    2211    2214    2217       6
-    2202    2211    2214    2220       6    2385    2379    2373    2388       4
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-    2382    2379   -2373    2388       5    2376    2373    2379    2382       7
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-    2343    2346    2349    2352      13    2343    2346    2349    2355      13
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-    2325    2379    2373    2376       7    2322    2316    2373    2376       4
-    2322    2316   -2373    2376       5    2322    2325    2379    2382       4
-    2322    2325   -2379    2382       5    2322    2325    2379    2385       4
-    2322    2325   -2379    2385       5    2319    2316    2322    2325       6
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-    2304    2307    2316    2319       4    2301    2304    2307    2310      34
-    2301    2304    2307    2313      34    2301    2304    2307    2316      34
-    2481    2475    2469    2484       4    2481    2475   -2469    2484       5
-    2478    2475    2469    2484       4    2478    2475   -2469    2484       5
-    2472    2469    2475    2478       7    2472    2469    2475    2481       7
-    2472    2469    2484    2487       6    2460    2457    2463    2466      11
-    2451    2445    2442    2454      13    2448    2445    2442    2454      13
-    2442    2454    2457    2460      11    2439    2442    2445    2448      13
-    2439    2442    2445    2451      13    2433    2430    2427    2466      17
-    2433    2430    2436    2439      18    2427    2421    2475    2478       7
-    2427    2421    2475    2481       7    2424    2421    2427    2430      10
-    2424    2421    2427    2466      10    2424    2421    2475    2469       7
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-    2421    2427    2430    2433      17    2421    2475    2469    2472       7
-    2418    2412    2469    2472       4    2418    2412   -2469    2472       5
-    2418    2421    2475    2478       4    2418    2421   -2475    2478       5
-    2418    2421    2475    2481       4    2418    2421   -2475    2481       5
-    2415    2412    2418    2421       6    2415    2412    2469    2472       7
-    2415    2412    2469    2475       7    2415    2412    2469    2484       4
-    2415    2412   -2469    2484       5    2412    2418    2421    2424       6
-    2412    2469    2475    2478      30    2412    2469    2475    2481      30
-    2409    2403    2412    2415       7    2409    2403    2412    2418       4
-    2409    2403    2412    2469       7    2406    2403    2412    2415       7
-    2406    2403    2412    2418       4    2406    2403    2412    2469       7
-    2403    2412    2469    2472       7    2400    2403    2412    2415       4
-    2391    2400    2403    2406       6    2391    2400    2403    2409       6
-    2577    2571    2565    2580       4    2577    2571   -2565    2580       5
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-    2568    2565    2571    2574       7    2568    2565    2571    2577       7
-    2568    2565    2580    2583       6    2556    2553    2559    2562      11
-    2547    2541    2538    2550      13    2544    2541    2538    2550      13
-    2538    2550    2553    2556      11    2535    2538    2541    2544      13
-    2535    2538    2541    2547      13    2529    2526    2523    2562      17
-    2529    2526    2532    2535      18    2523    2517    2571    2574       7
-    2523    2517    2571    2577       7    2520    2517    2523    2526      10
-    2520    2517    2523    2562      10    2520    2517    2571    2565       7
-    2520    2517    2571    2574       7    2520    2517    2571    2577       7
-    2517    2523    2526    2529      17    2517    2571    2565    2568       7
-    2514    2508    2565    2568       4    2514    2508   -2565    2568       5
-    2514    2517    2571    2574       4    2514    2517   -2571    2574       5
-    2514    2517    2571    2577       4    2514    2517   -2571    2577       5
-    2511    2508    2514    2517       6    2511    2508    2565    2568       7
-    2511    2508    2565    2571       7    2511    2508    2565    2580       4
-    2511    2508   -2565    2580       5    2508    2514    2517    2520       6
-    2508    2565    2571    2574      30    2508    2565    2571    2577      30
-    2505    2499    2508    2511       7    2505    2499    2508    2514       4
-    2505    2499    2508    2565       7    2502    2499    2508    2511       7
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-    2499    2508    2565    2568       7    2496    2499    2508    2511       4
-    2487    2496    2499    2502       6    2487    2496    2499    2505       6
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-%FLAG DIHEDRALS_WITHOUT_HYDROGEN                                                
-%FORMAT(10I8)                                                                   
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-    1569    1566    1602    1605      39    1569    1575    1590    1593      36
-    1569    1575   -1590    1593      42    1569    1575   -1590    1596      36
-    1566    1560    1614    1608       7    1566    1569    1575    1578      38
-    1566    1569    1575    1590      38    1566    1602   -1596    1590      35
-    1560    1557   -1551    1608      21    1560    1557   -1551    1608      22
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-    1560    1566    1602    1605      39    1560    1614    1608    1623       7
-    1557    1551   -1608    1614       7    1557    1551    1608    1623      23
-    1557    1551   -1608    1623      24    1557    1560    1566    1569      25
-    1557    1560   -1566    1569      10    1557    1560    1566    1602      10
-    1557    1560   -1614    1608       7    1551    1557    1560    1566      26
-    1551    1557   -1560    1566      22    1551    1557   -1560    1614      21
-    1551    1557   -1560    1614      22    1551    1608   -1614    1560      27
-    1551    1608   -1614    1560      28    1551    1608   -1614    1560      29
-    1551    1608    1623    1626       6    1542    1551    1557    1560      21
-    1542    1551   -1557    1560      22    1542    1551    1608    1614      27
-    1542    1551   -1608    1614      28    1542    1551   -1608    1614      29
-    1542    1551    1608    1623       7    1539    1542    1551    1557       7
-    1539    1542    1551    1608      31    1539    1542   -1551    1608      32
-    1539    1542   -1551    1608      33    1536    1530    1539    1542       8
-    1533    1530    1539    1542       8    1530    1539    1542    1551       6
-    1719    1722    1731    1734       1    1719    1722   -1731    1734       2
-    1719    1722   -1731    1734       3    1710    1704    1719    1722       6
-    1704    1719    1722    1725       8    1704    1719    1722    1728       8
-    1704    1719    1722    1731       9    1704    1719   -1722    1731       8
-    1698    1662    1656    1710      10    1689    1686    1692    1698      35
-    1686    1692    1698    1701      35    1674    1671    1686    1689      36
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-    1635    1638   -1647    1704      32    1635    1638   -1647    1704      33
-    1632    1626    1635    1638       8    1629    1626    1635    1638       8
-    1626    1635    1638    1647       6    1815    1818    1827    1830       1
-    1815    1818   -1827    1830       2    1815    1818   -1827    1830       3
-    1806    1800    1815    1818       6    1800    1815    1818    1821       8
-    1800    1815    1818    1824       8    1800    1815    1818    1827       9
-    1800    1815   -1818    1827       8    1794    1758    1752    1806      10
-    1785    1782    1788    1794      35    1782    1788    1794    1797      35
-    1770    1767    1782    1785      36    1770    1767    1782    1788      36
-    1767    1761    1758    1794      37    1767    1782   -1788    1794      35
-    1761    1758    1752    1806      10    1761    1758    1794    1788      39
-    1761    1758    1794    1797      39    1761    1767    1782    1785      36
-    1761    1767   -1782    1785      42    1761    1767   -1782    1788      36
-    1758    1752    1806    1800       7    1758    1761    1767    1770      38
-    1758    1761    1767    1782      38    1758    1794   -1788    1782      35
-    1752    1749   -1743    1800      21    1752    1749   -1743    1800      22
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-    1752    1758    1794    1797      39    1752    1806    1800    1815       7
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-    1749    1752   -1758    1761      10    1749    1752    1758    1794      10
-    1749    1752   -1806    1800       7    1743    1749    1752    1758      26
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-    1734    1743    1800    1815       7    1731    1734    1743    1749       7
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-    1731    1734   -1743    1800      33    1728    1722    1731    1734       8
-    1725    1722    1731    1734       8    1722    1731    1734    1743       6
-    1911    1914    1923    1926       1    1911    1914   -1923    1926       2
-    1911    1914   -1923    1926       3    1902    1896    1911    1914       6
-    1896    1911    1914    1917       8    1896    1911    1914    1920       8
-    1896    1911    1914    1923       9    1896    1911   -1914    1923       8
-    1890    1854    1848    1902      10    1881    1878    1884    1890      35
-    1878    1884    1890    1893      35    1866    1863    1878    1881      36
-    1866    1863    1878    1884      36    1863    1857    1854    1890      37
-    1863    1878   -1884    1890      35    1857    1854    1848    1902      10
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-    1857    1863    1878    1881      36    1857    1863   -1878    1881      42
-    1857    1863   -1878    1884      36    1854    1848    1902    1896       7
-    1854    1857    1863    1866      38    1854    1857    1863    1878      38
-    1854    1890   -1884    1878      35    1848    1845   -1839    1896      21
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-    1848    1902    1896    1911       7    1845    1839   -1896    1902       7
-    1845    1839    1896    1911      23    1845    1839   -1896    1911      24
-    1845    1848    1854    1857      25    1845    1848   -1854    1857      10
-    1845    1848    1854    1890      10    1845    1848   -1902    1896       7
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-    1839    1896   -1902    1848      27    1839    1896   -1902    1848      28
-    1839    1896   -1902    1848      29    1839    1896    1911    1914       6
-    1830    1839    1845    1848      21    1830    1839   -1845    1848      22
-    1830    1839    1896    1902      27    1830    1839   -1896    1902      28
-    1830    1839   -1896    1902      29    1830    1839    1896    1911       7
-    1827    1830    1839    1845       7    1827    1830    1839    1896      31
-    1827    1830   -1839    1896      32    1827    1830   -1839    1896      33
-    1824    1818    1827    1830       8    1821    1818    1827    1830       8
-    1818    1827    1830    1839       6    2007    2010    2019    2022       1
-    2007    2010   -2019    2022       2    2007    2010   -2019    2022       3
-    1998    1992    2007    2010       6    1992    2007    2010    2013       8
-    1992    2007    2010    2016       8    1992    2007    2010    2019       9
-    1992    2007   -2010    2019       8    1986    1950    1944    1998      10
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-    1944    1950    1953    1959      37    1944    1950    1986    1980      39
-    1944    1950    1986    1989      39    1944    1998    1992    2007       7
-    1941    1935   -1992    1998       7    1941    1935    1992    2007      23
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-    1941    1944   -1950    1953      10    1941    1944    1950    1986      10
-    1941    1944   -1998    1992       7    1935    1941    1944    1950      26
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-    1935    1941   -1944    1998      22    1935    1992   -1998    1944      27
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-    1935    1992    2007    2010       6    1926    1935    1941    1944      21
-    1926    1935   -1941    1944      22    1926    1935    1992    1998      27
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-    1926    1935    1992    2007       7    1923    1926    1935    1941       7
-    1923    1926    1935    1992      31    1923    1926   -1935    1992      32
-    1923    1926   -1935    1992      33    1920    1914    1923    1926       8
-    1917    1914    1923    1926       8    1914    1923    1926    1935       6
-    2103    2106    2115    2118       1    2103    2106   -2115    2118       2
-    2103    2106   -2115    2118       3    2094    2088    2103    2106       6
-    2088    2103    2106    2109       8    2088    2103    2106    2112       8
-    2088    2103    2106    2115       9    2088    2103   -2106    2115       8
-    2082    2046    2040    2094      10    2073    2070    2076    2082      35
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-    2037    2040    2046    2049      25    2037    2040   -2046    2049      10
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-    2031    2037   -2040    2094      21    2031    2037   -2040    2094      22
-    2031    2088   -2094    2040      27    2031    2088   -2094    2040      28
-    2031    2088   -2094    2040      29    2031    2088    2103    2106       6
-    2022    2031    2037    2040      21    2022    2031   -2037    2040      22
-    2022    2031    2088    2094      27    2022    2031   -2088    2094      28
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-    2019    2022    2031    2037       7    2019    2022    2031    2088      31
-    2019    2022   -2031    2088      32    2019    2022   -2031    2088      33
-    2016    2010    2019    2022       8    2013    2010    2019    2022       8
-    2010    2019    2022    2031       6    2199    2202    2211    2214       1
-    2199    2202   -2211    2214       2    2199    2202   -2211    2214       3
-    2190    2184    2199    2202       6    2184    2199    2202    2205       8
-    2184    2199    2202    2208       8    2184    2199    2202    2211       9
-    2184    2199   -2202    2211       8    2178    2142    2136    2190      10
-    2169    2166    2172    2178      35    2166    2172    2178    2181      35
-    2154    2151    2166    2169      36    2154    2151    2166    2172      36
-    2151    2145    2142    2178      37    2151    2166   -2172    2178      35
-    2145    2142    2136    2190      10    2145    2142    2178    2172      39
-    2145    2142    2178    2181      39    2145    2151    2166    2169      36
-    2145    2151   -2166    2169      42    2145    2151   -2166    2172      36
-    2142    2136    2190    2184       7    2142    2145    2151    2154      38
-    2142    2145    2151    2166      38    2142    2178   -2172    2166      35
-    2136    2133   -2127    2184      21    2136    2133   -2127    2184      22
-    2136    2142    2145    2151      37    2136    2142    2178    2172      39
-    2136    2142    2178    2181      39    2136    2190    2184    2199       7
-    2133    2127   -2184    2190       7    2133    2127    2184    2199      23
-    2133    2127   -2184    2199      24    2133    2136    2142    2145      25
-    2133    2136   -2142    2145      10    2133    2136    2142    2178      10
-    2133    2136   -2190    2184       7    2127    2133    2136    2142      26
-    2127    2133   -2136    2142      22    2127    2133   -2136    2190      21
-    2127    2133   -2136    2190      22    2127    2184   -2190    2136      27
-    2127    2184   -2190    2136      28    2127    2184   -2190    2136      29
-    2127    2184    2199    2202       6    2118    2127    2133    2136      21
-    2118    2127   -2133    2136      22    2118    2127    2184    2190      27
-    2118    2127   -2184    2190      28    2118    2127   -2184    2190      29
-    2118    2127    2184    2199       7    2115    2118    2127    2133       7
-    2115    2118    2127    2184      31    2115    2118   -2127    2184      32
-    2115    2118   -2127    2184      33    2112    2106    2115    2118       8
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-    2229    2223    2280    2295      23    2229    2223   -2280    2295      24
-    2229    2232    2238    2241      25    2229    2232   -2238    2241      10
-    2229    2232    2238    2274      10    2229    2232   -2286    2280       7
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-    2223    2280   -2286    2232      29    2214    2223    2229    2232      21
-    2214    2223   -2229    2232      22    2214    2223    2280    2286      27
-    2214    2223   -2280    2286      28    2214    2223   -2280    2286      29
-    2214    2223    2280    2295       7    2211    2214    2223    2229       7
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-    2205    2202    2211    2214       8    2202    2211    2214    2223       6
-    2388    2391    2400    2403       1    2388    2391   -2400    2403       2
-    2388    2391   -2400    2403       3    2379    2373    2388    2391       6
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-    2373    2388    2391    2400       9    2373    2388   -2391    2400       8
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-    2334    2340    2343    2346      20    2334    2340   -2343    2370      20
-    2331    2325    2379    2373       7    2331    2334   -2340    2343      18
-    2331    2370   -2343    2340      15    2331    2370    2343    2346      15
-    2331    2370    2367    2361      16    2325    2322   -2316    2373      21
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-    2322    2316    2373    2388      23    2322    2316   -2373    2388      24
-    2322    2325    2331    2334      25    2322    2325   -2331    2334      10
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-    2307    2316    2373    2379      27    2307    2316   -2373    2379      28
-    2307    2316   -2373    2379      29    2307    2316    2373    2388       7
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-    2469    2484    2487    2490       8    2469    2484    2487    2493       8
-    2469    2484    2487    2496       9    2469    2484   -2487    2496       8
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-%FLAG EXCLUDED_ATOMS_LIST                                                       
-%FORMAT(10I8)                                                                   
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-     601     603     604     605     589     590     591     592     593     594
-     595     596     597     599     600     603     590     591     595     599
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-     974     983     974     975     976     979     982     983     975     976
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-     998     999    1016     997     998     999    1016     998     999    1000
-    1001    1002    1016    1017    1018    1019    1020    1021    1022     999
-    1000    1016    1017    1018    1021    1000    1001    1002    1003    1015
-    1016    1017    1018    1019    1020    1021    1001    1002    1003    1004
-    1005    1006    1014    1015    1016    1017    1018    1019    1020    1021
-    1002    1003    1015    1016    1018    1019    1020    1003    1004    1005
-    1006    1007    1012    1014    1015    1016    1018    1019    1020    1004
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-    1017    1018    1019    1020    1021    1022    1023    1024    1025    1018
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-    1048    1050    1051    1052    1035    1036    1037    1038    1039    1044
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-    1046    1047    1050    1037    1038    1047    1038    1039    1040    1043
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-    1075    1076    1077    1078    1079    1073    1074    1075    1076    1079
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-    1087    1088    1089    1090    1091    1092    1093    1088    1089    1090
-    1089    1090    1090    1091    1092    1093    1094    1095    1112    1091
-    1092    1093    1094    1095    1096    1112    1113    1114    1117    1092
-    1093    1094    1095    1112    1093    1094    1095    1112    1094    1095
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-    1095    1096    1112    1113    1114    1117    1096    1097    1098    1099
-    1111    1112    1113    1114    1115    1116    1117    1097    1098    1099
-    1100    1101    1102    1110    1111    1112    1113    1114    1115    1116
-    1117    1098    1099    1111    1112    1114    1115    1116    1099    1100
-    1101    1102    1103    1108    1110    1111    1112    1114    1115    1116
-    1100    1101    1102    1103    1110    1111    1114    1101    1102    1111
-    1102    1103    1104    1107    1110    1111    1103    1104    1105    1106
-    1107    1108    1110    1111    1104    1105    1106    1107    1108    1109
-    1110    1111    1105    1106    1107    1108    1111    1106    1107    1107
-    1108    1109    1110    1111    1109    1110    1111    1110    1111    1111
-    1114    1113    1114    1115    1116    1117    1118    1119    1120    1121
-    1114    1115    1116    1117    1118    1115    1116    1117    1118    1116
-    1117    1117    1118    1119    1120    1121    1122    1119    1120    1121
-    1122    1123    1124    1125    1120    1121    1122    1121    1122    1122
-    1123    1124    1125    1126    1127    1144    1123    1124    1125    1126
-    1127    1128    1144    1145    1146    1149    1124    1125    1126    1127
-    1144    1125    1126    1127    1144    1126    1127    1128    1129    1130
-    1144    1145    1146    1147    1148    1149    1150    1127    1128    1144
-    1145    1146    1149    1128    1129    1130    1131    1143    1144    1145
-    1146    1147    1148    1149    1129    1130    1131    1132    1133    1134
-    1142    1143    1144    1145    1146    1147    1148    1149    1130    1131
-    1143    1144    1146    1147    1148    1131    1132    1133    1134    1135
-    1140    1142    1143    1144    1146    1147    1148    1132    1133    1134
-    1135    1142    1143    1146    1133    1134    1143    1134    1135    1136
-    1139    1142    1143    1135    1136    1137    1138    1139    1140    1142
-    1143    1136    1137    1138    1139    1140    1141    1142    1143    1137
-    1138    1139    1140    1143    1138    1139    1139    1140    1141    1142
-    1143    1141    1142    1143    1142    1143    1143    1146    1145    1146
-    1147    1148    1149    1150    1151    1152    1153    1146    1147    1148
-    1149    1150    1147    1148    1149    1150    1148    1149    1149    1150
-    1151    1152    1153    1154    1151    1152    1153    1154    1155    1156
-    1157    1152    1153    1154    1153    1154    1154    1155    1156    1157
-    1158    1159    1176    1155    1156    1157    1158    1159    1160    1176
-    1177    1178    1181    1156    1157    1158    1159    1176    1157    1158
-    1159    1176    1158    1159    1160    1161    1162    1176    1177    1178
-    1179    1180    1181    1182    1159    1160    1176    1177    1178    1181
-    1160    1161    1162    1163    1175    1176    1177    1178    1179    1180
-    1181    1161    1162    1163    1164    1165    1166    1174    1175    1176
-    1177    1178    1179    1180    1181    1162    1163    1175    1176    1178
-    1179    1180    1163    1164    1165    1166    1167    1172    1174    1175
-    1176    1178    1179    1180    1164    1165    1166    1167    1174    1175
-    1178    1165    1166    1175    1166    1167    1168    1171    1174    1175
-    1167    1168    1169    1170    1171    1172    1174    1175    1168    1169
-    1170    1171    1172    1173    1174    1175    1169    1170    1171    1172
-    1175    1170    1171    1171    1172    1173    1174    1175    1173    1174
-    1175    1174    1175    1175    1178    1177    1178    1179    1180    1181
-    1182    1183    1184    1185    1178    1179    1180    1181    1182    1179
-    1180    1181    1182    1180    1181    1181    1182    1183    1184    1185
-    1186    1183    1184    1185    1186    1187    1188    1189    1184    1185
-    1186    1185    1186    1186    1187    1188    1189    1190    1191    1208
-    1187    1188    1189    1190    1191    1192    1208    1209    1210    1213
-    1188    1189    1190    1191    1208    1189    1190    1191    1208    1190
-    1191    1192    1193    1194    1208    1209    1210    1211    1212    1213
-    1214    1191    1192    1208    1209    1210    1213    1192    1193    1194
-    1195    1207    1208    1209    1210    1211    1212    1213    1193    1194
-    1195    1196    1197    1198    1206    1207    1208    1209    1210    1211
-    1212    1213    1194    1195    1207    1208    1210    1211    1212    1195
-    1196    1197    1198    1199    1204    1206    1207    1208    1210    1211
-    1212    1196    1197    1198    1199    1206    1207    1210    1197    1198
-    1207    1198    1199    1200    1203    1206    1207    1199    1200    1201
-    1202    1203    1204    1206    1207    1200    1201    1202    1203    1204
-    1205    1206    1207    1201    1202    1203    1204    1207    1202    1203
-    1203    1204    1205    1206    1207    1205    1206    1207    1206    1207
-    1207    1210    1209    1210    1211    1212    1213    1214    1215    1216
-    1217    1210    1211    1212    1213    1214    1211    1212    1213    1214
-    1212    1213    1213    1214    1215    1216    1217    1218    1215    1216
-    1217    1218    1219    1220    1221    1216    1217    1218    1217    1218
-    1218    1219    1220    1221    1222    1223    1240    1219    1220    1221
-    1222    1223    1224    1240    1241    1242    1245    1220    1221    1222
-    1223    1240    1221    1222    1223    1240    1222    1223    1224    1225
-    1226    1240    1241    1242    1243    1244    1245    1246    1223    1224
-    1240    1241    1242    1245    1224    1225    1226    1227    1238    1240
-    1241    1242    1243    1244    1245    1225    1226    1227    1228    1229
-    1236    1238    1239    1240    1241    1242    1243    1244    1245    1226
-    1227    1238    1240    1242    1243    1244    1227    1228    1229    1230
-    1234    1236    1237    1238    1239    1240    1242    1243    1244    1228
-    1229    1230    1231    1232    1233    1234    1235    1236    1238    1239
-    1242    1229    1230    1234    1238    1230    1231    1232    1233    1234
-    1235    1236    1237    1238    1231    1232    1233    1234    1235    1236
-    1232    1233    1234    1233    1234    1234    1235    1236    1237    1238
-    1239    1236    1237    1238    1237    1238    1239    1238    1239    1239
-    1242       0    1241    1242    1243    1244    1245    1246    1247    1248
-    1249    1242    1243    1244    1245    1246    1243    1244    1245    1246
-    1244    1245    1245    1246    1247    1248    1249    1250    1247    1248
-    1249    1250    1251    1252    1253    1248    1249    1250    1249    1250
-    1250    1251    1252    1253    1254    1255    1272    1251    1252    1253
-    1254    1255    1256    1272    1273    1274    1277    1252    1253    1254
-    1255    1272    1253    1254    1255    1272    1254    1255    1256    1257
-    1258    1272    1273    1274    1275    1276    1277    1278    1255    1256
-    1272    1273    1274    1277    1256    1257    1258    1259    1270    1272
-    1273    1274    1275    1276    1277    1257    1258    1259    1260    1261
-    1268    1270    1271    1272    1273    1274    1275    1276    1277    1258
-    1259    1270    1272    1274    1275    1276    1259    1260    1261    1262
-    1266    1268    1269    1270    1271    1272    1274    1275    1276    1260
-    1261    1262    1263    1264    1265    1266    1267    1268    1270    1271
-    1274    1261    1262    1266    1270    1262    1263    1264    1265    1266
-    1267    1268    1269    1270    1263    1264    1265    1266    1267    1268
-    1264    1265    1266    1265    1266    1266    1267    1268    1269    1270
-    1271    1268    1269    1270    1269    1270    1271    1270    1271    1271
-    1274       0    1273    1274    1275    1276    1277    1278    1279    1280
-    1281    1274    1275    1276    1277    1278    1275    1276    1277    1278
-    1276    1277    1277    1278    1279    1280    1281    1282    1279    1280
-    1281    1282    1283    1284    1285    1280    1281    1282    1281    1282
-    1282    1283    1284    1285    1286    1287    1304    1283    1284    1285
-    1286    1287    1288    1304    1305    1306    1309    1284    1285    1286
-    1287    1304    1285    1286    1287    1304    1286    1287    1288    1289
-    1290    1304    1305    1306    1307    1308    1309    1310    1287    1288
-    1304    1305    1306    1309    1288    1289    1290    1291    1302    1304
-    1305    1306    1307    1308    1309    1289    1290    1291    1292    1293
-    1300    1302    1303    1304    1305    1306    1307    1308    1309    1290
-    1291    1302    1304    1306    1307    1308    1291    1292    1293    1294
-    1298    1300    1301    1302    1303    1304    1306    1307    1308    1292
-    1293    1294    1295    1296    1297    1298    1299    1300    1302    1303
-    1306    1293    1294    1298    1302    1294    1295    1296    1297    1298
-    1299    1300    1301    1302    1295    1296    1297    1298    1299    1300
-    1296    1297    1298    1297    1298    1298    1299    1300    1301    1302
-    1303    1300    1301    1302    1301    1302    1303    1302    1303    1303
-    1306       0    1305    1306    1307    1308    1309    1310    1311    1312
-    1313    1306    1307    1308    1309    1310    1307    1308    1309    1310
-    1308    1309    1309    1310    1311    1312    1313    1314    1311    1312
-    1313    1314    1315    1316    1317    1312    1313    1314    1313    1314
-    1314    1315    1316    1317    1318    1319    1336    1315    1316    1317
-    1318    1319    1320    1336    1337    1338    1341    1316    1317    1318
-    1319    1336    1317    1318    1319    1336    1318    1319    1320    1321
-    1322    1336    1337    1338    1339    1340    1341    1342    1319    1320
-    1336    1337    1338    1341    1320    1321    1322    1323    1334    1336
-    1337    1338    1339    1340    1341    1321    1322    1323    1324    1325
-    1332    1334    1335    1336    1337    1338    1339    1340    1341    1322
-    1323    1334    1336    1338    1339    1340    1323    1324    1325    1326
-    1330    1332    1333    1334    1335    1336    1338    1339    1340    1324
-    1325    1326    1327    1328    1329    1330    1331    1332    1334    1335
-    1338    1325    1326    1330    1334    1326    1327    1328    1329    1330
-    1331    1332    1333    1334    1327    1328    1329    1330    1331    1332
-    1328    1329    1330    1329    1330    1330    1331    1332    1333    1334
-    1335    1332    1333    1334    1333    1334    1335    1334    1335    1335
-    1338       0    1337    1338    1339    1340    1341    1342    1343    1344
-    1345    1338    1339    1340    1341    1342    1339    1340    1341    1342
-    1340    1341    1341    1342    1343    1344    1345    1346    1343    1344
-    1345    1346    1347    1348    1349    1344    1345    1346    1345    1346
-    1346    1347    1348    1349    1350    1351    1368    1347    1348    1349
-    1350    1351    1352    1368    1369    1370    1373    1348    1349    1350
-    1351    1368    1349    1350    1351    1368    1350    1351    1352    1353
-    1354    1368    1369    1370    1371    1372    1373    1374    1351    1352
-    1368    1369    1370    1373    1352    1353    1354    1355    1366    1368
-    1369    1370    1371    1372    1373    1353    1354    1355    1356    1357
-    1364    1366    1367    1368    1369    1370    1371    1372    1373    1354
-    1355    1366    1368    1370    1371    1372    1355    1356    1357    1358
-    1362    1364    1365    1366    1367    1368    1370    1371    1372    1356
-    1357    1358    1359    1360    1361    1362    1363    1364    1366    1367
-    1370    1357    1358    1362    1366    1358    1359    1360    1361    1362
-    1363    1364    1365    1366    1359    1360    1361    1362    1363    1364
-    1360    1361    1362    1361    1362    1362    1363    1364    1365    1366
-    1367    1364    1365    1366    1365    1366    1367    1366    1367    1367
-    1370       0    1369    1370    1371    1372    1373    1374    1375    1376
-    1377    1370    1371    1372    1373    1374    1371    1372    1373    1374
-    1372    1373    1373    1374    1375    1376    1377    1378    1375    1376
-    1377    1378    1379    1380    1381    1376    1377    1378    1377    1378
-    1378    1379    1380    1381    1382    1383    1400    1379    1380    1381
-    1382    1383    1384    1400    1401    1402    1405    1380    1381    1382
-    1383    1400    1381    1382    1383    1400    1382    1383    1384    1385
-    1386    1400    1401    1402    1403    1404    1405    1406    1383    1384
-    1400    1401    1402    1405    1384    1385    1386    1387    1398    1400
-    1401    1402    1403    1404    1405    1385    1386    1387    1388    1389
-    1396    1398    1399    1400    1401    1402    1403    1404    1405    1386
-    1387    1398    1400    1402    1403    1404    1387    1388    1389    1390
-    1394    1396    1397    1398    1399    1400    1402    1403    1404    1388
-    1389    1390    1391    1392    1393    1394    1395    1396    1398    1399
-    1402    1389    1390    1394    1398    1390    1391    1392    1393    1394
-    1395    1396    1397    1398    1391    1392    1393    1394    1395    1396
-    1392    1393    1394    1393    1394    1394    1395    1396    1397    1398
-    1399    1396    1397    1398    1397    1398    1399    1398    1399    1399
-    1402       0    1401    1402    1403    1404    1405    1406    1407    1408
-    1409    1402    1403    1404    1405    1406    1403    1404    1405    1406
-    1404    1405    1405    1406    1407    1408    1409    1410    1407    1408
-    1409    1410    1411    1412    1413    1408    1409    1410    1409    1410
-    1410    1411    1412    1413    1414    1415    1432    1411    1412    1413
-    1414    1415    1416    1432    1433    1434    1437    1412    1413    1414
-    1415    1432    1413    1414    1415    1432    1414    1415    1416    1417
-    1418    1432    1433    1434    1435    1436    1437    1438    1415    1416
-    1432    1433    1434    1437    1416    1417    1418    1419    1430    1432
-    1433    1434    1435    1436    1437    1417    1418    1419    1420    1421
-    1428    1430    1431    1432    1433    1434    1435    1436    1437    1418
-    1419    1430    1432    1434    1435    1436    1419    1420    1421    1422
-    1426    1428    1429    1430    1431    1432    1434    1435    1436    1420
-    1421    1422    1423    1424    1425    1426    1427    1428    1430    1431
-    1434    1421    1422    1426    1430    1422    1423    1424    1425    1426
-    1427    1428    1429    1430    1423    1424    1425    1426    1427    1428
-    1424    1425    1426    1425    1426    1426    1427    1428    1429    1430
-    1431    1428    1429    1430    1429    1430    1431    1430    1431    1431
-    1434       0    1433    1434    1435    1436    1437    1438    1439    1440
-    1441    1434    1435    1436    1437    1438    1435    1436    1437    1438
-    1436    1437    1437    1438    1439    1440    1441    1442    1439    1440
-    1441    1442    1443    1444    1445    1440    1441    1442    1441    1442
-    1442    1443    1444    1445    1446    1447    1464    1443    1444    1445
-    1446    1447    1448    1464    1465    1466    1469    1444    1445    1446
-    1447    1464    1445    1446    1447    1464    1446    1447    1448    1449
-    1450    1464    1465    1466    1467    1468    1469    1470    1447    1448
-    1464    1465    1466    1469    1448    1449    1450    1451    1462    1464
-    1465    1466    1467    1468    1469    1449    1450    1451    1452    1453
-    1460    1462    1463    1464    1465    1466    1467    1468    1469    1450
-    1451    1462    1464    1466    1467    1468    1451    1452    1453    1454
-    1458    1460    1461    1462    1463    1464    1466    1467    1468    1452
-    1453    1454    1455    1456    1457    1458    1459    1460    1462    1463
-    1466    1453    1454    1458    1462    1454    1455    1456    1457    1458
-    1459    1460    1461    1462    1455    1456    1457    1458    1459    1460
-    1456    1457    1458    1457    1458    1458    1459    1460    1461    1462
-    1463    1460    1461    1462    1461    1462    1463    1462    1463    1463
-    1466       0    1465    1466    1467    1468    1469    1470    1471    1472
-    1473    1466    1467    1468    1469    1470    1467    1468    1469    1470
-    1468    1469    1469    1470    1471    1472    1473    1474    1471    1472
-    1473    1474    1475    1476    1477    1472    1473    1474    1473    1474
-    1474    1475    1476    1477    1478    1479    1496    1475    1476    1477
-    1478    1479    1480    1496    1497    1498    1501    1476    1477    1478
-    1479    1496    1477    1478    1479    1496    1478    1479    1480    1481
-    1482    1496    1497    1498    1499    1500    1501    1502    1479    1480
-    1496    1497    1498    1501    1480    1481    1482    1483    1494    1496
-    1497    1498    1499    1500    1501    1481    1482    1483    1484    1485
-    1492    1494    1495    1496    1497    1498    1499    1500    1501    1482
-    1483    1494    1496    1498    1499    1500    1483    1484    1485    1486
-    1490    1492    1493    1494    1495    1496    1498    1499    1500    1484
-    1485    1486    1487    1488    1489    1490    1491    1492    1494    1495
-    1498    1485    1486    1490    1494    1486    1487    1488    1489    1490
-    1491    1492    1493    1494    1487    1488    1489    1490    1491    1492
-    1488    1489    1490    1489    1490    1490    1491    1492    1493    1494
-    1495    1492    1493    1494    1493    1494    1495    1494    1495    1495
-    1498       0    1497    1498    1499    1500    1501    1502    1503    1504
-    1505    1498    1499    1500    1501    1502    1499    1500    1501    1502
-    1500    1501    1501    1502    1503    1504    1505    1506    1503    1504
-    1505    1506    1507    1508    1509    1504    1505    1506    1505    1506
-    1506    1507    1508    1509    1510    1511    1528    1507    1508    1509
-    1510    1511    1512    1528    1529    1530    1533    1508    1509    1510
-    1511    1528    1509    1510    1511    1528    1510    1511    1512    1513
-    1514    1528    1529    1530    1531    1532    1533    1534    1511    1512
-    1528    1529    1530    1533    1512    1513    1514    1515    1526    1528
-    1529    1530    1531    1532    1533    1513    1514    1515    1516    1517
-    1524    1526    1527    1528    1529    1530    1531    1532    1533    1514
-    1515    1526    1528    1530    1531    1532    1515    1516    1517    1518
-    1522    1524    1525    1526    1527    1528    1530    1531    1532    1516
-    1517    1518    1519    1520    1521    1522    1523    1524    1526    1527
-    1530    1517    1518    1522    1526    1518    1519    1520    1521    1522
-    1523    1524    1525    1526    1519    1520    1521    1522    1523    1524
-    1520    1521    1522    1521    1522    1522    1523    1524    1525    1526
-    1527    1524    1525    1526    1525    1526    1527    1526    1527    1527
-    1530       0    1529    1530    1531    1532    1533    1534    1530    1531
-    1532    1533    1534    1531    1532    1533    1534    1532    1533    1533
-    1534       0
-%FLAG HBOND_ACOEF                                                               
-%FORMAT(5E16.8)                                                                 
-
-%FLAG HBOND_BCOEF                                                               
-%FORMAT(5E16.8)                                                                 
-
-%FLAG HBCUT                                                                     
-%FORMAT(5E16.8)                                                                 
-
-%FLAG AMBER_ATOM_TYPE                                                           
-%FORMAT(20a4)                                                                   
-HO  OH  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  
-CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  
-CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  
-HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  
-N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  
-H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  
-CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  
-H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  
-O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  
-CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  
-CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  
-HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  
-N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  
-H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  
-CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  
-H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  
-O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   
-NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  
-CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  
-HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  
-HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  
-H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   
-CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  
-H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  
-O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   
-NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  
-CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  
-HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  
-HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  
-H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   
-CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  
-H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  
-O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   
-NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  
-CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  
-HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  
-HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  
-H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   
-CT  H1  CT  HC  HC  OH  HO  HO  OH  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  
-NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  
-OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  
-H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  
-H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  
-OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  
-H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  
-CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  
-H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  
-NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  
-OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  
-H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  
-H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  
-OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  
-H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  
-CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  
-H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  
-NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  
-OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  
-H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  
-H2  N*  CK  H5  NB  CB  CA  N2  H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  
-OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CK  H5  NB  CB  CA  N2  
-H   H   NC  CQ  H5  NC  CB  CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  
-CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  
-H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  
-CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  
-OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  
-H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  
-H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  
-OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  
-HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  
-CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  
-H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  
-CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  
-OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  
-H   C   O   CT  H1  CT  HC  HC  OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  
-H2  N*  CM  H4  CM  CT  HC  HC  HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  
-OS  P   O2  O2  OS  CI  H1  H1  CT  H1  OS  CT  H2  N*  CM  H4  CM  CT  HC  HC  
-HC  C   O   NA  H   C   O   CT  H1  CT  HC  HC  OH  HO  
-%FLAG TREE_CHAIN_CLASSIFICATION                                                 
-%FORMAT(20a4)                                                                   
-M   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   
-S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   
-3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   
-E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   
-B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   
-E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   
-M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   
-E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   
-E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   
-S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   
-3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   
-E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   
-B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   
-E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   
-M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   
-E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   
-E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   
-B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   
-3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   
-E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   
-E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   
-E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   
-M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   
-E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   
-E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   
-B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   
-3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   
-E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   
-E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   
-E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   
-M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   
-E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   
-E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   
-B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   
-3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   
-E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   
-E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   
-E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   
-M   E   B   E   E   M   M   M   M   M   E   E   M   E   S   3   E   B   S   E   
-E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   
-M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   
-E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   
-E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   
-M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   
-E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   
-M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   
-E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   
-E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   
-M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   
-E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   
-E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   
-M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   
-E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   
-M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   
-E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   
-E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   
-M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   E   E   S   S   
-E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   
-E   B   S   E   E   B   B   B   E   E   S   S   E   E   B   M   E   B   E   E   
-M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   E   B   B   B   
-E   E   S   S   E   E   B   M   E   B   E   E   M   M   E   E   M   M   E   E   
-M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   
-E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   
-S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   
-M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   
-E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   
-E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   
-M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   
-E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   
-M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   
-E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   
-S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   M   M   E   E   
-M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   E   B   E   B   
-E   B   E   M   E   B   E   E   M   M   E   E   M   M   E   E   M   E   S   3   
-E   B   S   E   S   3   E   E   E   B   E   B   E   B   E   M   E   B   E   E   
-M   M   E   E   M   M   E   E   M   E   S   3   E   B   S   E   S   3   E   E   
-E   B   E   B   E   B   E   M   E   B   E   E   M   M   
-%FLAG JOIN_ARRAY                                                                
-%FORMAT(10I8)                                                                   
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
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-       0       0       0       0       0       0       0       0       0       0
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-       0       0       0       0       0       0       0       0       0       0
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-%FLAG IROTAT                                                                    
-%FORMAT(10I8)                                                                   
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
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-       0       0       0       0       0       0       0       0       0       0
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-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
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-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
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-       0       0       0       0       0       0       0       0       0       0
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-       0       0       0       0       0       0       0       0       0       0
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-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0       0       0       0       0       0       0
-       0       0       0       0
-%FLAG RADIUS_SET                                                                
-%FORMAT(1a80)                                                                   
-modified Bondi radii (mbondi)                                                   
-%FLAG RADII                                                                     
-%FORMAT(5E16.8)                                                                 
-  8.00000000E-01  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00
-  1.70000000E+00  1.30000000E+00  1.50000000E+00  1.70000000E+00  1.30000000E+00
-  1.55000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
-  1.70000000E+00  1.55000000E+00  1.30000000E+00  1.30000000E+00  1.55000000E+00
-  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.70000000E+00
-  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.50000000E+00
-  1.85000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.70000000E+00
-  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.50000000E+00
-  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.30000000E+00
-  1.55000000E+00  1.70000000E+00  1.70000000E+00  1.55000000E+00  1.30000000E+00
-  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00
-  1.70000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
-  1.30000000E+00  1.50000000E+00  1.85000000E+00  1.50000000E+00  1.50000000E+00
-  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
-  1.30000000E+00  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00
-  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.70000000E+00
-  1.55000000E+00  1.30000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
-  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.70000000E+00  1.30000000E+00
-  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.50000000E+00  1.85000000E+00
-  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.70000000E+00  1.30000000E+00
-  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.50000000E+00  1.70000000E+00
-  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00
-  1.70000000E+00  1.70000000E+00  1.55000000E+00  1.30000000E+00  1.30000000E+00
-  1.55000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
-  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00
-  1.50000000E+00  1.85000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00
-  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
-  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
-  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.70000000E+00  1.55000000E+00
-  1.30000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.30000000E+00
-  1.55000000E+00  1.70000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00
-  1.30000000E+00  1.30000000E+00  1.50000000E+00  1.85000000E+00  1.50000000E+00
-  1.50000000E+00  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00
-  1.70000000E+00  1.30000000E+00  1.50000000E+00  1.70000000E+00  1.30000000E+00
-  1.55000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
-  1.70000000E+00  1.55000000E+00  1.30000000E+00  1.30000000E+00  1.55000000E+00
-  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.70000000E+00
-  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.50000000E+00
-  1.85000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.70000000E+00
-  1.30000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.50000000E+00
-  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.30000000E+00
-  1.55000000E+00  1.70000000E+00  1.70000000E+00  1.55000000E+00  1.30000000E+00
-  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00
-  1.70000000E+00  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00
-  1.30000000E+00  1.50000000E+00  1.85000000E+00  1.50000000E+00  1.50000000E+00
-  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.70000000E+00
-  1.30000000E+00  1.50000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00
-  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.70000000E+00
-  1.55000000E+00  1.30000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
-  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.70000000E+00  1.30000000E+00
-  1.70000000E+00  1.30000000E+00  1.30000000E+00  1.50000000E+00  1.85000000E+00
-  1.50000000E+00  1.50000000E+00  1.50000000E+00  1.70000000E+00  1.30000000E+00
-  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.50000000E+00  1.70000000E+00
-  1.30000000E+00  1.55000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00
-  1.70000000E+00  1.70000000E+00  1.55000000E+00  1.30000000E+00  1.30000000E+00
-  1.55000000E+00  1.70000000E+00  1.30000000E+00  1.55000000E+00  1.70000000E+00
-  1.70000000E+00  1.30000000E+00  1.70000000E+00  1.30000000E+00  1.30000000E+00
-  1.50000000E+00  1.85000000E+00  1.50000000E+00  1.50000000E+00  1.50000000E+00
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-%FORMAT(5E16.8)                                                                 
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-%FLAG IPOL                                                                      
-%FORMAT(1I8)                                                                    
-       0
diff --git a/moldesign-examples/data/octane.xyz b/moldesign-examples/data/octane.xyz
deleted file mode 100644
index 8a4b3c9..0000000
--- a/moldesign-examples/data/octane.xyz
+++ /dev/null
@@ -1,28 +0,0 @@
-26
-
-C          1.07494       -0.21101        0.01832
-C          0.64681       -0.10289        1.47390
-C          1.11981        1.21007        2.10489
-C          0.54543        2.44755        1.40516
-C         -0.98571        2.48972        1.42790
-C         -1.56009        2.58505        2.84631
-C         -1.08709        3.83368        3.59660
-C         -1.51522        5.10924        2.88714
-H          0.64941        0.59283       -0.59180
-H          0.73256       -1.15552       -0.41263
-H          2.16324       -0.16064       -0.06360
-H         -0.43925       -0.20173        1.54857
-H          1.06498       -0.94409        2.04010
-H          0.84650        1.21636        3.16757
-H          2.21232        1.25761        2.07891
-H          0.96356        3.34867        1.87191
-H          0.89227        2.49389        0.36840
-H         -1.33254        3.33049        0.81951
-H         -1.40383        1.60461        0.93147
-H         -2.65260        2.58063        2.79232
-H         -1.28678        1.69371        3.42497
-H         -1.50526        3.82283        4.61054
-H         -0.00103        3.82560        3.72021
-H         -2.60352        5.15001        2.80004
-H         -1.17283        5.98829        3.43950
-H         -1.08969        5.17732        1.88027
diff --git a/moldesign-examples/data/solar.csv b/moldesign-examples/data/solar.csv
deleted file mode 100755
index 84323bd..0000000
--- a/moldesign-examples/data/solar.csv
+++ /dev/null
@@ -1,15 +0,0 @@
-Id,Name,Type,Order from Sun,Diameter (Earth=1),Diameter (km),Mass (Earth=1),Mean Distance from Sun (AU),Orbital Period (years),Orbital Eccentricity,Mean Orbital Velocity (km/sec),Rotation Period (days),Inclination of Axis (degrees),Mean Temperature at Surface (C),Gravity at Equator (Earth=1),Escape Velocity (km/sec),Mean Density (water=1),Atmospheric Composition,Number of Moons,Rings,Parent,Image,URI
-1,Sun,Star,0,109,1392000,333000,0,0,0,0,25.05,7.25,5600,28,617.7,1.4,H2+He,0,false,,Images\Sun.jpg,http://en.wikipedia.org/wiki/Sun
-2,Mercury,Terrestrial planet,1,0.382,4878,0.055,0.39,0.24,0.2056,47.89,58.65,0,125,0.38,4.25,5.43,none,0,false,1,Images\Mercury.jpg,http://en.wikipedia.org/wiki/Mercury_(planet)
-3,Venus,Terrestrial planet,2,0.949,12104,0.815,0.72,0.62,0.0068,35.03,-243,177.4,465,0.9,10.36,5.25,CO2,0,false,1,Images\Venus.jpg,http://en.wikipedia.org/wiki/Venus
-4,Earth,Terrestrial planet,3,1,12756,1,1,1,0.0167,29.79,1,23.45,15,1,11.18,5.52,N2+O2,1,false,1,Images\Earth.jpg,http://en.wikipedia.org/wiki/Earth
-5,Mars,Terrestrial planet,4,0.532,6787,0.107,1.52,1.88,0.0934,24.13,1.03,23.98,-53,0.38,5.02,3.93,CO2,2,false,1,Images\Mars.jpg,http://en.wikipedia.org/wiki/Mars
-6,Jupiter,Gas giant,6,11.209,142800,318,5.2,11.86,0.0483,13.06,0.41,3.08,-150,2.64,59.54,1.33,H2+He,63,true,1,Images\Jupiter.jpg,http://en.wikipedia.org/wiki/Jupiter
-7,Saturn,Gas giant,7,9.44,120000,95,9.54,29.46,0.056,9.64,0.44,26.73,-170,0.93,35.49,0.71,H2+He,62,true,1,Images\Saturn.jpg,http://en.wikipedia.org/wiki/Saturn
-8,Uranus,Gas giant,8,4.007,51118,15,19.18,84.01,0.0461,6.81,-0.72,97.92,-200,0.89,21.29,1.24,H2+He,27,true,1,Images\Uranus.jpg,http://en.wikipedia.org/wiki/Uranus
-9,Neptune,Gas giant,9,3.883,49528,17,30.06,164.8,0.0097,5.43,0.72,28.8,-210,1.12,23.71,1.67,H2+He,13,true,1,Images\Neptune.jpg,http://en.wikipedia.org/wiki/Neptune
-10,Ceres,Dwarf planet,5,0.076,974.6,0.00016,2.76596,4.599,0.07976,17.882,0.378,3,-106,0.028,0.51,2.077,none,0,false,1,Images\Ceres.jpg,http://en.wikipedia.org/wiki/Ceres_(dwarf_planet)
-11,Pluto,Dwarf planet,10,0.18,2300,0.002,39.44,247.7,0.2482,4.74,-6.38,122,-220,0.06,1.27,2.03,CH4,3,false,1,Images\Pluto.jpg,http://en.wikipedia.org/wiki/Pluto
-12,Haumea,Dwarf planet,11,0.11,1300,0.0007,43.335,285.4,0.18874,4.484,0.163,,-223,0.045,0.84,2.95,none?,2,false,1,Images\Haumea.jpg,http://en.wikipedia.org/wiki/Haumea_(dwarf_planet)
-13,Makemake,Dwarf planet,12,0.1255,1420,0.00067,45.791,309.88,0.159,4.419,0.32,,-240,0.051,0.8,2,maybe CH4,0,false,1,Images\Makemake.jpg,http://en.wikipedia.org/wiki/Makemake_(dwarf_planet)
-14,Eris,Dwarf planet,13,0.2115,2326,0.0028,67.6681,557,0.44177,3.436,1,,-230,0.082,1.31,1.745,maybe CH4,1,false,1,Images\Eris.jpg,http://en.wikipedia.org/wiki/Eris_(dwarf_planet)
diff --git a/moldesign-examples/img/Header.png b/moldesign-examples/img/Header.png
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diff --git a/moldesign-examples/log.cite b/moldesign-examples/log.cite
deleted file mode 100644
index 30f9fcb..0000000
--- a/moldesign-examples/log.cite
+++ /dev/null
@@ -1,16 +0,0 @@
-This LAMMPS simulation made specific use of work described in the
-following references.  See http://lammps.sandia.gov/cite.html
-for details.
-
-neighbor multi command:
-
-@Article{Intveld08,
- author =  {P.{\,}J.~in{\,}'t~Veld and S.{\,}J.~Plimpton and G.{\,}S.~Grest},
- title =   {Accurate and Efficient Methods for Modeling Colloidal
-            Mixtures in an Explicit Solvent using Molecular Dynamics},
- journal = {Comp.~Phys.~Comm.},
- year =    2008,
- volume =  179,
- pages =   {320--329}
-}
-
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
deleted file mode 100644
index 9f9e1a8..0000000
--- a/moldesign-examples/log.lammps
+++ /dev/null
@@ -1,8359 +0,0 @@
-LAMMPS (26 Jan 2017)
-units real
-dimension 3
-atom_style full
-pair_style lj/charmm/coul/long 8.0 10.0 10.0
-bond_style harmonic
-angle_style harmonic
-dihedral_style harmonic
-improper_style harmonic
-kspace_style pppm 0.0001
-read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpVjQi8q/data.lammps_mol
-  orthogonal box = (-50 -50 -50) to (100 100 100)
-  1 by 1 by 1 MPI processor grid
-  reading atoms ...
-  1013 atoms
-  reading velocities ...
-  1013 velocities
-  scanning bonds ...
-  4 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  scanning dihedrals ...
-  28 = max dihedrals/atom
-  reading bonds ...
-  1024 bonds
-  reading angles ...
-  1862 angles
-  reading dihedrals ...
-  4484 dihedrals
-  4 = max # of 1-2 neighbors
-  9 = max # of 1-3 neighbors
-  19 = max # of 1-4 neighbors
-  21 = max # of special neighbors
-neighbor    2.0 bin
-group affected_atom id 799
-1 atoms in group affected_atom
-thermo_style one
-run 0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
-PPPM initialization ...
-WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 12
-  ghost atom cutoff = 12
-  binsize = 6, bins = 25 25 25
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/charmm/coul/long, half, perpetual
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Memory usage per processor = 21.6181 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0    313.19105   -5869.0001    3447.3984   -1476.8359   -37.401023 
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 1013 atoms
-
-209.7% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Bond    | 0          | 0          | 0          |   0.0 |  0.00
-Kspace  | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 9.537e-07  |            |       |100.00
-
-Nlocal:    1013 ave 1013 max 1013 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    181778 ave 181778 max 181778 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 181778
-Ave neighs/atom = 179.445
-Ave special neighs/atom = 10.997
-Neighbor list builds = 0
-Dangerous builds = 0
-print "$(pe)"
--2421.6017093327541261
-info system
-info system
-info system
-info system
-print "$(fx[1])"
--3.227570583173190677
-print "$(fy[1])"
--12.746369552666235947
-print "$(fz[1])"
-39.485245408305758019
-info system
-info system
-print "$(fx[2])"
--4.716191859174152512
-print "$(fy[2])"
-4.3070945199572276962
-print "$(fz[2])"
--4.239803334426412107
-info system
-info system
-print "$(fx[3])"
--9.353976404254000343
-print "$(fy[3])"
-1.833541879658998397
-print "$(fz[3])"
--7.0202374646930385538
-info system
-info system
-print "$(fx[4])"
--3.4908375486051528291
-print "$(fy[4])"
-1.7027459849261874503
-print "$(fz[4])"
-2.3038845703553558764
-info system
-info system
-print "$(fx[5])"
-13.166238579359982097
-print "$(fy[5])"
--6.6099315520375307997
-print "$(fz[5])"
--4.7347036338926535848
-info system
-info system
-print "$(fx[6])"
--19.418976836554168841
-print "$(fy[6])"
--18.678943524368623486
-print "$(fz[6])"
--6.8278372709230819027
-info system
-info system
-print "$(fx[7])"
-6.2247710920529888412
-print "$(fy[7])"
--1.2394312492350014754
-print "$(fz[7])"
--12.095609763055088948
-info system
-info system
-print "$(fx[8])"
--0.31095560236059066606
-print "$(fy[8])"
--0.24268733532110356443
-print "$(fz[8])"
--3.9090189308315679284
-info system
-info system
-print "$(fx[9])"
-11.333399481360174832
-print "$(fy[9])"
-14.751554230504032361
-print "$(fz[9])"
-9.1982084432642832184
-info system
-info system
-print "$(fx[10])"
--28.592418918534658445
-print "$(fy[10])"
-16.419734079799283677
-print "$(fz[10])"
-12.332747440574506115
-info system
-info system
-print "$(fx[11])"
-13.171262626046447153
-print "$(fy[11])"
--1.1005532252628822398
-print "$(fz[11])"
-4.9424098682561847795
-info system
-info system
-print "$(fx[12])"
-2.9474583574146349108
-print "$(fy[12])"
--10.328089455997769619
-print "$(fz[12])"
--1.6609230918920430131
-info system
-info system
-print "$(fx[13])"
-5.9191143589824184446
-print "$(fy[13])"
-3.0238717386148858957
-print "$(fz[13])"
-3.3352290913137809802
-info system
-info system
-print "$(fx[14])"
--2.0910219479733944681
-print "$(fy[14])"
-4.3776994580669343904
-print "$(fz[14])"
-0.61040347970754804674
-info system
-info system
-print "$(fx[15])"
--1.2205560210409771571
-print "$(fy[15])"
--0.80197811676063857078
-print "$(fz[15])"
--1.7838390669182220272
-info system
-info system
-print "$(fx[16])"
-10.608796843394005194
-print "$(fy[16])"
-2.4824515245581038059
-print "$(fz[16])"
-3.2075963482644951341
-info system
-info system
-print "$(fx[17])"
--3.4227967966351258156
-print "$(fy[17])"
--2.4785104293135220566
-print "$(fz[17])"
--2.7334493238276782456
-info system
-info system
-print "$(fx[18])"
--3.9433574024724165064
-print "$(fy[18])"
--2.5663594045054125559
-print "$(fz[18])"
--7.9827327532240337504
-info system
-info system
-print "$(fx[19])"
-4.0649304995148813902
-print "$(fy[19])"
--5.7362977574902025424
-print "$(fz[19])"
--1.7395484986675215922
-info system
-info system
-print "$(fx[20])"
-22.60901054615838035
-print "$(fy[20])"
-34.431319692356566975
-print "$(fz[20])"
--19.363734468829875368
-info system
-info system
-print "$(fx[21])"
--22.686213385780433782
-print "$(fy[21])"
--7.9302413337266655091
-print "$(fz[21])"
--0.71945375901116548345
-info system
-info system
-print "$(fx[22])"
-49.715716520507882592
-print "$(fy[22])"
--33.565683791230533473
-print "$(fz[22])"
--38.660658104912506872
-info system
-info system
-print "$(fx[23])"
--14.951077274238649295
-print "$(fy[23])"
-9.4719057900579937126
-print "$(fz[23])"
--20.608935478095627758
-info system
-info system
-print "$(fx[24])"
--145.30026303339778337
-print "$(fy[24])"
--65.354845664935609761
-print "$(fz[24])"
-99.093219794805719403
-info system
-info system
-print "$(fx[25])"
-26.061580370947474705
-print "$(fy[25])"
--3.9593072324710121279
-print "$(fz[25])"
--21.798573949393258431
-info system
-info system
-print "$(fx[26])"
-68.984181910671566129
-print "$(fy[26])"
--8.3860728625968370409
-print "$(fz[26])"
--1.3064974644089608624
-info system
-info system
-print "$(fx[27])"
-11.629855942053890061
-print "$(fy[27])"
--0.59394683473464515711
-print "$(fz[27])"
-5.7098865225926367373
-info system
-info system
-print "$(fx[28])"
-2.2594178396821380517
-print "$(fy[28])"
--7.119093266465804426
-print "$(fz[28])"
-11.469624018341635363
-info system
-info system
-print "$(fx[29])"
-2.188735215976222559
-print "$(fy[29])"
-9.9022443820854348928
-print "$(fz[29])"
-32.242462700423601518
-info system
-info system
-print "$(fx[30])"
--6.1897149607007264649
-print "$(fy[30])"
--0.44026755343225165706
-print "$(fz[30])"
--13.177459462013054292
-info system
-info system
-print "$(fx[31])"
-1.8435222531541071156
-print "$(fy[31])"
-9.0697209412628989611
-print "$(fz[31])"
--8.8970127081668373137
-info system
-info system
-print "$(fx[32])"
--4.0396950959766027012
-print "$(fy[32])"
-6.4180127882235398218
-print "$(fz[32])"
--23.471938899844808191
-info system
-info system
-print "$(fx[33])"
-22.203456157112331226
-print "$(fy[33])"
-13.293469162654256266
-print "$(fz[33])"
-22.961570716350792054
-info system
-info system
-print "$(fx[34])"
--3.3583115012500304175
-print "$(fy[34])"
--19.272245624671661801
-print "$(fz[34])"
--7.0472837605937588279
-info system
-info system
-print "$(fx[35])"
--25.110962485883895567
-print "$(fy[35])"
-42.99020037404520167
-print "$(fz[35])"
-19.399117751369374218
-info system
-info system
-print "$(fx[36])"
-29.839550077324229704
-print "$(fy[36])"
--31.482652660923815091
-print "$(fz[36])"
--22.342771556864800431
-info system
-info system
-print "$(fx[37])"
--21.454170081393733938
-print "$(fy[37])"
-246.48016785575168797
-print "$(fz[37])"
--96.602049023472375211
-info system
-info system
-print "$(fx[38])"
-6.5069985768666809278
-print "$(fy[38])"
--213.71782577535276459
-print "$(fz[38])"
-73.145786848799943414
-info system
-info system
-print "$(fx[39])"
--3.9724774010059991092
-print "$(fy[39])"
-76.755994442168145042
-print "$(fz[39])"
-75.815480475395133908
-info system
-info system
-print "$(fx[40])"
--39.076974075151888144
-print "$(fy[40])"
-10.648375166611733889
-print "$(fz[40])"
-52.765589456371479571
-info system
-info system
-print "$(fx[41])"
-55.53910630085383815
-print "$(fy[41])"
--111.32118248159699192
-print "$(fz[41])"
--13.734938632660407265
-info system
-info system
-print "$(fx[42])"
-36.992850127656240034
-print "$(fy[42])"
-19.033246208319582138
-print "$(fz[42])"
-42.548164206692021594
-info system
-info system
-print "$(fx[43])"
--33.880301075557028412
-print "$(fy[43])"
-26.80635708379535842
-print "$(fz[43])"
--2.6589498391498302965
-info system
-info system
-print "$(fx[44])"
-3.074656057958758737
-print "$(fy[44])"
--9.4851912743009521023
-print "$(fz[44])"
--12.907372257212077926
-info system
-info system
-print "$(fx[45])"
--33.394187772464285047
-print "$(fy[45])"
-4.3553682475956350117
-print "$(fz[45])"
-3.4505002883029614047
-info system
-info system
-print "$(fx[46])"
--5.8731601130498427565
-print "$(fy[46])"
-9.9553346388672991907
-print "$(fz[46])"
-0.20921356916347999544
-info system
-info system
-print "$(fx[47])"
--760.65520895438589832
-print "$(fy[47])"
--177.92161141982219874
-print "$(fz[47])"
--2064.5532913613565142
-info system
-info system
-print "$(fx[48])"
-733.86131877871821416
-print "$(fy[48])"
-180.59752418162389631
-print "$(fz[48])"
-1944.2020435940717107
-info system
-info system
-print "$(fx[49])"
-25.244820363401164087
-print "$(fy[49])"
-3.1388840718241377559
-print "$(fz[49])"
--93.130501012573191133
-info system
-info system
-print "$(fx[50])"
-39.644432689277358861
-print "$(fy[50])"
--24.857347508740616604
-print "$(fz[50])"
-40.35179497209663424
-info system
-info system
-print "$(fx[51])"
--9.071273787603768568
-print "$(fy[51])"
-64.184474588955879426
-print "$(fz[51])"
--27.549435126009033326
-info system
-info system
-print "$(fx[52])"
-14.225851254863382422
-print "$(fy[52])"
-5.5430349537494887358
-print "$(fz[52])"
--17.872875415100700991
-info system
-info system
-print "$(fx[53])"
--6.411950564179281109
-print "$(fy[53])"
-9.3188339453560953274
-print "$(fz[53])"
-5.364218417241471748
-info system
-info system
-print "$(fx[54])"
-4.3551534731810139789
-print "$(fy[54])"
-7.3834928076808354902
-print "$(fz[54])"
-6.7760660746136274213
-info system
-info system
-print "$(fx[55])"
--28.519810007465252966
-print "$(fy[55])"
--3.124992098937880769
-print "$(fz[55])"
-12.294206609866343172
-info system
-info system
-print "$(fx[56])"
-7.0147064539292589558
-print "$(fy[56])"
-4.4000386842725749403
-print "$(fz[56])"
--0.80330476577391907167
-info system
-info system
-print "$(fx[57])"
--0.67228883220215351901
-print "$(fy[57])"
--16.207614007224460551
-print "$(fz[57])"
--6.85330963879387145
-info system
-info system
-print "$(fx[58])"
-17.173032727035170808
-print "$(fy[58])"
-22.417245682417135555
-print "$(fz[58])"
-10.985256861624622005
-info system
-info system
-print "$(fx[59])"
-3.5989776347569408799
-print "$(fy[59])"
--0.020233036139435001122
-print "$(fz[59])"
--5.21248215894168343
-info system
-info system
-print "$(fx[60])"
-5.0793777610497725661
-print "$(fy[60])"
--3.2996659211985077675
-print "$(fz[60])"
--1.9607813234627511356
-info system
-info system
-print "$(fx[61])"
-7.2221750934449087111
-print "$(fy[61])"
--0.74028271274124268775
-print "$(fz[61])"
-0.13524270794576320753
-info system
-info system
-print "$(fx[62])"
-3.8534497263303677528
-print "$(fy[62])"
-1.0877621423833270242
-print "$(fz[62])"
--3.0884497074434040798
-info system
-info system
-print "$(fx[63])"
--6.682447151704435484
-print "$(fy[63])"
--1.5205935497659577305
-print "$(fz[63])"
--5.7624387836762789306
-info system
-info system
-print "$(fx[64])"
-0.60342184409048571503
-print "$(fy[64])"
-4.7383166416473585514
-print "$(fz[64])"
-1.0371424743511070687
-info system
-info system
-print "$(fx[65])"
--3.218977448734416047
-print "$(fy[65])"
--8.1611114203571037962
-print "$(fz[65])"
-7.180631145529946302
-info system
-info system
-print "$(fx[66])"
--1.410947900495315821
-print "$(fy[66])"
-0.88049095861182202771
-print "$(fz[66])"
-3.4869991226101286763
-info system
-info system
-print "$(fx[67])"
-2.4176810681708031936
-print "$(fy[67])"
-2.1464146871124110127
-print "$(fz[67])"
--9.6834229736431129965
-info system
-info system
-print "$(fx[68])"
--2.1714156768334960113
-print "$(fy[68])"
--1.3074786157790145857
-print "$(fz[68])"
--0.68851647649057146072
-info system
-info system
-print "$(fx[69])"
-15.037349407856297034
-print "$(fy[69])"
--8.2817702542025699586
-print "$(fz[69])"
-10.004575852617097809
-info system
-info system
-print "$(fx[70])"
--10.667609781983093953
-print "$(fy[70])"
--59.101975550513209612
-print "$(fz[70])"
-40.953035473401079969
-info system
-info system
-print "$(fx[71])"
--21.218450397854297762
-print "$(fy[71])"
--13.387199138147723332
-print "$(fz[71])"
-7.531211590781979659
-info system
-info system
-print "$(fx[72])"
--31.668151758417838693
-print "$(fy[72])"
-3.4335196371281311301
-print "$(fz[72])"
-20.204463017629503696
-info system
-info system
-print "$(fx[73])"
--3.398040956940079127
-print "$(fy[73])"
--4.2196136900116174573
-print "$(fz[73])"
--6.5734586230845026833
-info system
-info system
-print "$(fx[74])"
-7.7201247243281931887
-print "$(fy[74])"
-4.4166714543188589914
-print "$(fz[74])"
--5.3526251105258966234
-info system
-info system
-print "$(fx[75])"
-19.981492448241112925
-print "$(fy[75])"
--13.757454243404515282
-print "$(fz[75])"
--0.19470197511925510514
-info system
-info system
-print "$(fx[76])"
--1.4444012325596109481
-print "$(fy[76])"
-6.3744579315832945454
-print "$(fz[76])"
-4.8383954571376754927
-info system
-info system
-print "$(fx[77])"
--0.70096944352495282882
-print "$(fy[77])"
--2.6830461576953488212
-print "$(fz[77])"
--7.6089054130545203947
-info system
-info system
-print "$(fx[78])"
--5.3991662001244655755
-print "$(fy[78])"
-8.672994555216913426
-print "$(fz[78])"
--9.2767587727456461977
-info system
-info system
-print "$(fx[79])"
-6.5713025298315894673
-print "$(fy[79])"
--1.8527146615581433498
-print "$(fz[79])"
--1.3763866848207060301
-info system
-info system
-print "$(fx[80])"
-5.9927936349161825547
-print "$(fy[80])"
-1.9508838416029405938
-print "$(fz[80])"
--2.5958221483184455991
-info system
-info system
-print "$(fx[81])"
-2.7422016742415640245
-print "$(fy[81])"
-4.3904016790033395523
-print "$(fz[81])"
-11.794305713907716537
-info system
-info system
-print "$(fx[82])"
--3.6163627312234587485
-print "$(fy[82])"
--1.7778864096099447067
-print "$(fz[82])"
--4.6571426336729917494
-info system
-info system
-print "$(fx[83])"
-14.753262338341359694
-print "$(fy[83])"
--7.9084239875498099082
-print "$(fz[83])"
-2.4071144391791379213
-info system
-info system
-print "$(fx[84])"
--2.0391617087826023891
-print "$(fy[84])"
--1.1142540702620109538
-print "$(fz[84])"
--4.6899962644810422319
-info system
-info system
-print "$(fx[85])"
--1.5206536962891559206
-print "$(fy[85])"
--0.0048306938107601227195
-print "$(fz[85])"
-0.61095093220461116346
-info system
-info system
-print "$(fx[86])"
-0.027364562621585930557
-print "$(fy[86])"
-7.698287302299400281
-print "$(fz[86])"
-1.1268551269289779349
-info system
-info system
-print "$(fx[87])"
--12.676254625362620487
-print "$(fy[87])"
-5.5303128127390293045
-print "$(fz[87])"
-0.94348342925318151586
-info system
-info system
-print "$(fx[88])"
-2.4292234840608553093
-print "$(fy[88])"
-1.3212298263954951327
-print "$(fz[88])"
--0.16069787141465607938
-info system
-info system
-print "$(fx[89])"
--5.3255659850023544521
-print "$(fy[89])"
--0.27668720229888349449
-print "$(fz[89])"
--6.4791350511735101847
-info system
-info system
-print "$(fx[90])"
-1.0790280649069963204
-print "$(fy[90])"
--0.19011626142628931802
-print "$(fz[90])"
--0.5215575626530661868
-info system
-info system
-print "$(fx[91])"
-0.88492643959774119899
-print "$(fy[91])"
--2.185618605041668161
-print "$(fz[91])"
-2.2957951893884098737
-info system
-info system
-print "$(fx[92])"
-5.5551398831332798878
-print "$(fy[92])"
-1.3793750356012353109
-print "$(fz[92])"
-7.4436736350425531938
-info system
-info system
-print "$(fx[93])"
--2.8302594728978385241
-print "$(fy[93])"
--2.6375568092124490605
-print "$(fz[93])"
--2.0441841882675304554
-info system
-info system
-print "$(fx[94])"
-2.2675688490200642811
-print "$(fy[94])"
--4.8999141453253471923
-print "$(fz[94])"
-0.76840460335759397381
-info system
-info system
-print "$(fx[95])"
--4.8064034619806870197
-print "$(fy[95])"
-0.013906761211668061673
-print "$(fz[95])"
-1.161719953781765291
-info system
-info system
-print "$(fx[96])"
-0.45516383374273228224
-print "$(fy[96])"
-3.2109778356665055199
-print "$(fz[96])"
-1.2627763005971506249
-info system
-info system
-print "$(fx[97])"
-2.6721984210282014871
-print "$(fy[97])"
--3.0573068812414625484
-print "$(fz[97])"
--1.2513667954489606782
-info system
-info system
-print "$(fx[98])"
--5.8623766283388807352
-print "$(fy[98])"
-8.1254503747057622576
-print "$(fz[98])"
--7.3207385334066179539
-info system
-info system
-print "$(fx[99])"
-0.6577321117924909144
-print "$(fy[99])"
--1.6842893506899050404
-print "$(fz[99])"
-0.058622082229008498633
-info system
-info system
-print "$(fx[100])"
-2.0483178805752517704
-print "$(fy[100])"
--0.24998117034532268965
-print "$(fz[100])"
-0.26768393886131414128
-info system
-info system
-print "$(fx[101])"
-0.97419624087362710618
-print "$(fy[101])"
--2.3565904082084223603
-print "$(fz[101])"
--0.80611544388669642558
-info system
-info system
-print "$(fx[102])"
-8.5405768890243258795
-print "$(fy[102])"
--2.223688940051331997
-print "$(fz[102])"
--5.433885344012354679
-info system
-info system
-print "$(fx[103])"
-7.44669350506785932
-print "$(fy[103])"
-6.2379617042169730468
-print "$(fz[103])"
-4.6189512561326342421
-info system
-info system
-print "$(fx[104])"
-4.259457527179129066
-print "$(fy[104])"
-8.0373189114748395667
-print "$(fz[104])"
-6.8918438816588363238
-info system
-info system
-print "$(fx[105])"
-1.1656383795415643512
-print "$(fy[105])"
--1.1436125425765275576
-print "$(fz[105])"
-2.8044817587852914897
-info system
-info system
-print "$(fx[106])"
--4.4882826685752661433
-print "$(fy[106])"
-4.875827503079532832
-print "$(fz[106])"
--19.056301498232063096
-info system
-info system
-print "$(fx[107])"
-3.6605395578054951145
-print "$(fy[107])"
--2.1263647383861874474
-print "$(fz[107])"
-2.0951749734010918225
-info system
-info system
-print "$(fx[108])"
--8.9846929304070464184
-print "$(fy[108])"
-7.1598972319571210221
-print "$(fz[108])"
-9.8781818851377298785
-info system
-info system
-print "$(fx[109])"
--4.5771831431225020737
-print "$(fy[109])"
--3.3376482675951200108
-print "$(fz[109])"
-0.77751834285333876196
-info system
-info system
-print "$(fx[110])"
--0.12308266662775180222
-print "$(fy[110])"
-0.22527448793161047869
-print "$(fz[110])"
-1.0193252180924570194
-info system
-info system
-print "$(fx[111])"
-11.580213961387805455
-print "$(fy[111])"
--11.725066171843929297
-print "$(fz[111])"
--1.9848074013130863058
-info system
-info system
-print "$(fx[112])"
--10.47474121432166605
-print "$(fy[112])"
-12.722349070448641939
-print "$(fz[112])"
-12.324204961100118538
-info system
-info system
-print "$(fx[113])"
--5.3786302892234347794
-print "$(fy[113])"
--4.7513682707398094962
-print "$(fz[113])"
--4.6249116529901286299
-info system
-info system
-print "$(fx[114])"
-12.310089094145448385
-print "$(fy[114])"
--4.4148272835529107638
-print "$(fz[114])"
--10.819552223062530061
-info system
-info system
-print "$(fx[115])"
--5.8097771622577596418
-print "$(fy[115])"
-1.0928287401664913414
-print "$(fz[115])"
-6.6005961557420445018
-info system
-info system
-print "$(fx[116])"
--14.070461806045605258
-print "$(fy[116])"
-1.2156647243787417345
-print "$(fz[116])"
--4.8907312383226120289
-info system
-info system
-print "$(fx[117])"
--1.4189851288421024833
-print "$(fy[117])"
-1.3742830100834968476
-print "$(fz[117])"
-1.0664771686470930767
-info system
-info system
-print "$(fx[118])"
--8.3275696400802772246
-print "$(fy[118])"
--9.5766598057717065018
-print "$(fz[118])"
-4.9825850844147163698
-info system
-info system
-print "$(fx[119])"
--1.7802345633891512033
-print "$(fy[119])"
-0.17861676034127332846
-print "$(fz[119])"
-5.3677649220248042639
-info system
-info system
-print "$(fx[120])"
-6.9777540171518834811
-print "$(fy[120])"
--2.6736341367856573115
-print "$(fz[120])"
-8.2309055386299352364
-info system
-info system
-print "$(fx[121])"
-1.0362035423560702618
-print "$(fy[121])"
-1.9395158542562414006
-print "$(fz[121])"
-0.98474257269881604326
-info system
-info system
-print "$(fx[122])"
--1.9601644866774443621
-print "$(fy[122])"
--0.3798198258485836476
-print "$(fz[122])"
--3.4809771546561636413
-info system
-info system
-print "$(fx[123])"
-2.0914042277255466828
-print "$(fy[123])"
-3.0196487958354434333
-print "$(fz[123])"
-3.7123358499523932963
-info system
-info system
-print "$(fx[124])"
-2.1530881190059258934
-print "$(fy[124])"
--2.4897082748371870409
-print "$(fz[124])"
-3.4306844312642841288
-info system
-info system
-print "$(fx[125])"
-0.62627961814647326033
-print "$(fy[125])"
-1.8614619968762391444
-print "$(fz[125])"
--0.066962774720667611605
-info system
-info system
-print "$(fx[126])"
-0.093604033600949404503
-print "$(fy[126])"
-0.52088630515100187157
-print "$(fz[126])"
--4.2768732789078756085
-info system
-info system
-print "$(fx[127])"
-4.9392315554162955493
-print "$(fy[127])"
--1.7370904537811773238
-print "$(fz[127])"
--3.3223629197653306022
-info system
-info system
-print "$(fx[128])"
--2.8742676092590060399
-print "$(fy[128])"
--0.62554782187440016727
-print "$(fz[128])"
--2.0140600923296556601
-info system
-info system
-print "$(fx[129])"
--0.67120331569061697508
-print "$(fy[129])"
-0.91341836860880465387
-print "$(fz[129])"
--2.0681429928723078504
-info system
-info system
-print "$(fx[130])"
--0.59493096836277814532
-print "$(fy[130])"
--0.37850385186278723282
-print "$(fz[130])"
--5.4166935409898799847
-info system
-info system
-print "$(fx[131])"
--12.988746184611027701
-print "$(fy[131])"
-7.920893774053325842
-print "$(fz[131])"
--4.5412126578205462835
-info system
-info system
-print "$(fx[132])"
--4.9828612805829450849
-print "$(fy[132])"
--1.9861759004654893079
-print "$(fz[132])"
-9.9899050292121227557
-info system
-info system
-print "$(fx[133])"
-7.5545883178167905214
-print "$(fy[133])"
-1.7850566041480944168
-print "$(fz[133])"
-2.3939897902069779967
-info system
-info system
-print "$(fx[134])"
-1.9420308889317554613
-print "$(fy[134])"
--19.576373408255768993
-print "$(fz[134])"
--9.1238990637151964336
-info system
-info system
-print "$(fx[135])"
-5.6290554333337325943
-print "$(fy[135])"
-1.6700246537362590793
-print "$(fz[135])"
--4.6944484088985172221
-info system
-info system
-print "$(fx[136])"
-5.4734603675308317605
-print "$(fy[136])"
-8.6041074958797469918
-print "$(fz[136])"
-8.7751460518680612921
-info system
-info system
-print "$(fx[137])"
--1.5341967581199309478
-print "$(fy[137])"
--0.82934296270001872653
-print "$(fz[137])"
-0.69298256961783688546
-info system
-info system
-print "$(fx[138])"
-3.663388869298120909
-print "$(fy[138])"
--0.89062702122439885155
-print "$(fz[138])"
-2.1667578063453749593
-info system
-info system
-print "$(fx[139])"
--6.0393199079464210399
-print "$(fy[139])"
-12.938108655503860689
-print "$(fz[139])"
--5.9527295183226129893
-info system
-info system
-print "$(fx[140])"
--2.8988052758907172368
-print "$(fy[140])"
-1.0746581214311459185
-print "$(fz[140])"
--0.53411349806550068031
-info system
-info system
-print "$(fx[141])"
--5.720251198945820903
-print "$(fy[141])"
--20.968226916444326235
-print "$(fz[141])"
-16.047877945132931643
-info system
-info system
-print "$(fx[142])"
-0.38003636120447337188
-print "$(fy[142])"
-1.8204918578960280762
-print "$(fz[142])"
--4.6611903714460609649
-info system
-info system
-print "$(fx[143])"
-4.3305336497246491589
-print "$(fy[143])"
--1.3695654082843888855
-print "$(fz[143])"
-0.65014766626493647461
-info system
-info system
-print "$(fx[144])"
-9.350720512070601842
-print "$(fy[144])"
-9.3433901130339265251
-print "$(fz[144])"
--11.34058702968267518
-info system
-info system
-print "$(fx[145])"
--10.546248978047371381
-print "$(fy[145])"
--8.4022610939865032265
-print "$(fz[145])"
--0.91085064548611360813
-info system
-info system
-print "$(fx[146])"
-4.0608172393525556743
-print "$(fy[146])"
-2.9302412472783778696
-print "$(fz[146])"
-0.11671788163591467757
-info system
-info system
-print "$(fx[147])"
-3.4645065968068671225
-print "$(fy[147])"
-0.85933407910864834101
-print "$(fz[147])"
--1.109737733522478953
-info system
-info system
-print "$(fx[148])"
-0.0069468801959536863322
-print "$(fy[148])"
--0.81826734327608874331
-print "$(fz[148])"
-0.81461157643665427219
-info system
-info system
-print "$(fx[149])"
-2.8958515532090673972
-print "$(fy[149])"
-2.1312549701459682083
-print "$(fz[149])"
--9.4887357401626726272
-info system
-info system
-print "$(fx[150])"
-0.70070449286628777585
-print "$(fy[150])"
-7.8336659846321898826
-print "$(fz[150])"
-2.4525019254361328791
-info system
-info system
-print "$(fx[151])"
--11.538143937531192051
-print "$(fy[151])"
--2.9330913582996891442
-print "$(fz[151])"
-3.9656051806438266105
-info system
-info system
-print "$(fx[152])"
-0.63503568585504721611
-print "$(fy[152])"
-1.8508141774597748341
-print "$(fz[152])"
--3.5622507560379150782
-info system
-info system
-print "$(fx[153])"
-3.1409485372631280597
-print "$(fy[153])"
--12.39228135999058189
-print "$(fz[153])"
--15.95743693586466172
-info system
-info system
-print "$(fx[154])"
-2.1823420224587897209
-print "$(fy[154])"
--0.26307720175650739503
-print "$(fz[154])"
--1.0265283066587229666
-info system
-info system
-print "$(fx[155])"
--2.4413274128755459991
-print "$(fy[155])"
-1.3980781395085668528
-print "$(fz[155])"
--3.3391660077596090339
-info system
-info system
-print "$(fx[156])"
-0.45449599424272851822
-print "$(fy[156])"
--0.81459712670469175411
-print "$(fz[156])"
-0.12907401335052592906
-info system
-info system
-print "$(fx[157])"
--4.7779015100895207979
-print "$(fy[157])"
--4.6956739984033966095
-print "$(fz[157])"
-4.119923952438804271
-info system
-info system
-print "$(fx[158])"
--0.25548403173909856045
-print "$(fy[158])"
--0.7815078566259395787
-print "$(fz[158])"
-3.7902904646567994185
-info system
-info system
-print "$(fx[159])"
-2.9314075483934729505
-print "$(fy[159])"
--1.2932290322337944843
-print "$(fz[159])"
--3.4083970949418702645
-info system
-info system
-print "$(fx[160])"
--0.48321327344949649429
-print "$(fy[160])"
-1.8396208018140067786
-print "$(fz[160])"
-3.5439860314006952358
-info system
-info system
-print "$(fx[161])"
-5.2990817122429580976
-print "$(fy[161])"
-3.457895531526395505
-print "$(fz[161])"
-4.4735354404548655083
-info system
-info system
-print "$(fx[162])"
--0.27660195164443407423
-print "$(fy[162])"
-0.41590550066720766154
-print "$(fz[162])"
--1.1809188837509425607
-info system
-info system
-print "$(fx[163])"
-1.569638732625441957
-print "$(fy[163])"
--0.39241616848077798263
-print "$(fz[163])"
--1.8353362537753110661
-info system
-info system
-print "$(fx[164])"
--1.288853032421586553
-print "$(fy[164])"
--2.2741595077565053273
-print "$(fz[164])"
--1.2052795162600271617
-info system
-info system
-print "$(fx[165])"
-32.037792966369536884
-print "$(fy[165])"
-10.564438725800636476
-print "$(fz[165])"
--4.0886044799344345435
-info system
-info system
-print "$(fx[166])"
-14.86133787298130926
-print "$(fy[166])"
--2.7587356438748318332
-print "$(fz[166])"
-0.54926854010304393405
-info system
-info system
-print "$(fx[167])"
--15.154161444895475341
-print "$(fy[167])"
-15.86491201445023691
-print "$(fz[167])"
-4.7679151130673593784
-info system
-info system
-print "$(fx[168])"
-5.0443104476424078797
-print "$(fy[168])"
--8.5671137397365360044
-print "$(fz[168])"
--2.5853143743888322703
-info system
-info system
-print "$(fx[169])"
-6.7133973033487075455
-print "$(fy[169])"
--16.264468166123556614
-print "$(fz[169])"
-23.018433749043225589
-info system
-info system
-print "$(fx[170])"
--0.46561460034778967554
-print "$(fy[170])"
--0.92718574808511244889
-print "$(fz[170])"
--4.0216734572917465229
-info system
-info system
-print "$(fx[171])"
--13.181345786775427342
-print "$(fy[171])"
-9.5362081738371031747
-print "$(fz[171])"
--10.010057219783661253
-info system
-info system
-print "$(fx[172])"
--1.7220781221168484088
-print "$(fy[172])"
--0.96444453780977967838
-print "$(fz[172])"
-0.40573871889066892571
-info system
-info system
-print "$(fx[173])"
-4.5866816572455233469
-print "$(fy[173])"
-2.0092987218148308237
-print "$(fz[173])"
--5.5705008389012879988
-info system
-info system
-print "$(fx[174])"
--5.638865451380283389
-print "$(fy[174])"
--5.5158286864787280379
-print "$(fz[174])"
-15.472955806085799679
-info system
-info system
-print "$(fx[175])"
-0.29226176959005889522
-print "$(fy[175])"
-5.718247562618044455
-print "$(fz[175])"
--20.413306389580931466
-info system
-info system
-print "$(fx[176])"
-3.5147711145808253619
-print "$(fy[176])"
-16.464872321815928302
-print "$(fz[176])"
-5.5701476508227010243
-info system
-info system
-print "$(fx[177])"
-4.344595460228403816
-print "$(fy[177])"
--7.2796137722559768335
-print "$(fz[177])"
-6.0638712994219661212
-info system
-info system
-print "$(fx[178])"
--1.1424651384016366595
-print "$(fy[178])"
--4.8669046653530312341
-print "$(fz[178])"
--4.9485052869061476599
-info system
-info system
-print "$(fx[179])"
--15.113046530437870274
-print "$(fy[179])"
--4.5903918096433757867
-print "$(fz[179])"
-1.0170301505462218117
-info system
-info system
-print "$(fx[180])"
--10.864531474886030438
-print "$(fy[180])"
-14.840572122618969075
-print "$(fz[180])"
--11.130007225368386159
-info system
-info system
-print "$(fx[181])"
-8.2935364673397984348
-print "$(fy[181])"
-3.7580264180664504359
-print "$(fz[181])"
--10.305281037663517552
-info system
-info system
-print "$(fx[182])"
-0.37730235590687888347
-print "$(fy[182])"
--5.253922053519903379
-print "$(fz[182])"
-0.83059552630262456496
-info system
-info system
-print "$(fx[183])"
-8.3731395771867713762
-print "$(fy[183])"
-15.760657871698231958
-print "$(fz[183])"
-6.5638558498008663378
-info system
-info system
-print "$(fx[184])"
--0.42520369826727605345
-print "$(fy[184])"
-4.0975483733310094081
-print "$(fz[184])"
--2.3220717163907957925
-info system
-info system
-print "$(fx[185])"
--10.93694800140226242
-print "$(fy[185])"
-7.7689166006678727072
-print "$(fz[185])"
-10.592841830451773077
-info system
-info system
-print "$(fx[186])"
-3.0673720914158066897
-print "$(fy[186])"
--1.6994372635837833307
-print "$(fz[186])"
-4.5047532804594458966
-info system
-info system
-print "$(fx[187])"
--4.8782561297665942845
-print "$(fy[187])"
-9.8241148689835728902
-print "$(fz[187])"
--16.501050973541236289
-info system
-info system
-print "$(fx[188])"
-3.3730365734191072313
-print "$(fy[188])"
--0.23301919642885593476
-print "$(fz[188])"
-2.5259299123782197327
-info system
-info system
-print "$(fx[189])"
--2.9494812498729530148
-print "$(fy[189])"
--2.8323941103785537088
-print "$(fz[189])"
--4.1837890964436468266
-info system
-info system
-print "$(fx[190])"
--0.95733904546790948853
-print "$(fy[190])"
--10.757293209968835868
-print "$(fz[190])"
-11.266911275689034611
-info system
-info system
-print "$(fx[191])"
-16.212378938945626317
-print "$(fy[191])"
--8.3148059140252339461
-print "$(fz[191])"
-15.594717507681197688
-info system
-info system
-print "$(fx[192])"
-0.93190727894756197891
-print "$(fy[192])"
--5.9472870564100102087
-print "$(fz[192])"
--0.73331758226238652476
-info system
-info system
-print "$(fx[193])"
--11.627991353104871308
-print "$(fy[193])"
--14.485853118470734202
-print "$(fz[193])"
-16.428414904572953503
-info system
-info system
-print "$(fx[194])"
-6.119495137637476212
-print "$(fy[194])"
--7.028267998025002683
-print "$(fz[194])"
-1.3886101913225390447
-info system
-info system
-print "$(fx[195])"
--3.3321297169784416248
-print "$(fy[195])"
-5.4137965439558657366
-print "$(fz[195])"
--6.4548196066713234842
-info system
-info system
-print "$(fx[196])"
--2.4797800597464751959
-print "$(fy[196])"
-0.062610422706342483412
-print "$(fz[196])"
--1.0632223638573379265
-info system
-info system
-print "$(fx[197])"
-1.6336706679046937296
-print "$(fy[197])"
--7.339920902638154665
-print "$(fz[197])"
-4.0955347336619194465
-info system
-info system
-print "$(fx[198])"
-1.7510875464208688346
-print "$(fy[198])"
--2.6114250488004189243
-print "$(fz[198])"
--2.7454127896708953038
-info system
-info system
-print "$(fx[199])"
-6.0728972279475401663
-print "$(fy[199])"
--6.7612602303328213083
-print "$(fz[199])"
--12.32482099673132403
-info system
-info system
-print "$(fx[200])"
-1.5389359759430489838
-print "$(fy[200])"
--1.8897450802532393954
-print "$(fz[200])"
--2.356754535281986751
-info system
-info system
-print "$(fx[201])"
-0.69506032863239641806
-print "$(fy[201])"
--1.2166902147323288563
-print "$(fz[201])"
-0.067457844297708027814
-info system
-info system
-print "$(fx[202])"
-1.5927906128052720103
-print "$(fy[202])"
-2.2839261561920984889
-print "$(fz[202])"
--0.47336661509199179365
-info system
-info system
-print "$(fx[203])"
--10.932491408059137328
-print "$(fy[203])"
-8.6177150395434640728
-print "$(fz[203])"
--18.630805858835572053
-info system
-info system
-print "$(fx[204])"
-6.7446449625079036849
-print "$(fy[204])"
-11.140271746520912899
-print "$(fz[204])"
-11.440641394002247111
-info system
-info system
-print "$(fx[205])"
--5.9530620341348239322
-print "$(fy[205])"
--19.39999211272125379
-print "$(fz[205])"
--8.0023743862124216975
-info system
-info system
-print "$(fx[206])"
-3.0209681047589280745
-print "$(fy[206])"
-0.25235292394036956676
-print "$(fz[206])"
--1.6320647962797678598
-info system
-info system
-print "$(fx[207])"
--9.8226175895400000826
-print "$(fy[207])"
--1.6227003834208781896
-print "$(fz[207])"
--8.9698902674976146443
-info system
-info system
-print "$(fx[208])"
-0.4385847039827078242
-print "$(fy[208])"
--1.7455677890981475819
-print "$(fz[208])"
-0.70940466221734466146
-info system
-info system
-print "$(fx[209])"
--8.6293975996369276515
-print "$(fy[209])"
-0.2765756981258448155
-print "$(fz[209])"
-2.7208778276086169612
-info system
-info system
-print "$(fx[210])"
--0.85794661089446755398
-print "$(fy[210])"
--0.055730831403218231146
-print "$(fz[210])"
-1.5722990690447997686
-info system
-info system
-print "$(fx[211])"
--0.72131915629609189011
-print "$(fy[211])"
-0.17017329521330021302
-print "$(fz[211])"
-1.3936099574005886836
-info system
-info system
-print "$(fx[212])"
--2.0383938123723539526
-print "$(fy[212])"
-0.74233966638379222935
-print "$(fz[212])"
-4.1454993326120019859
-info system
-info system
-print "$(fx[213])"
--5.0413668588274713755
-print "$(fy[213])"
-15.717352418141384618
-print "$(fz[213])"
-1.1559920492024546856
-info system
-info system
-print "$(fx[214])"
--3.5668660863117911397
-print "$(fy[214])"
--4.3250848736282954121
-print "$(fz[214])"
--3.7241246225305788542
-info system
-info system
-print "$(fx[215])"
-13.137718647195967492
-print "$(fy[215])"
-1.7613536007069674483
-print "$(fz[215])"
-6.299289717344782602
-info system
-info system
-print "$(fx[216])"
-1.02232273440595689
-print "$(fy[216])"
--2.4217715477271504199
-print "$(fz[216])"
-2.2912803105578518625
-info system
-info system
-print "$(fx[217])"
--7.1777373029050641762
-print "$(fy[217])"
-2.2743118771714097015
-print "$(fz[217])"
--3.9907264853084281064
-info system
-info system
-print "$(fx[218])"
-1.4155247822874148511
-print "$(fy[218])"
--1.180441046932923177
-print "$(fz[218])"
--0.93945254379359022234
-info system
-info system
-print "$(fx[219])"
-9.512688730344972754
-print "$(fy[219])"
-14.978133197856887904
-print "$(fz[219])"
-7.3109276173171142688
-info system
-info system
-print "$(fx[220])"
-1.1029177953456013039
-print "$(fy[220])"
-1.7513242125471539801
-print "$(fz[220])"
-2.4737995970053385797
-info system
-info system
-print "$(fx[221])"
-0.17941730534401809094
-print "$(fy[221])"
--0.79992057656556214695
-print "$(fz[221])"
--0.39580471857901577959
-info system
-info system
-print "$(fx[222])"
-0.93273936310328497967
-print "$(fy[222])"
--3.7440072813298543863
-print "$(fz[222])"
-0.92976783098081261514
-info system
-info system
-print "$(fx[223])"
--2.4368438444666264964
-print "$(fy[223])"
--2.3498323778198542122
-print "$(fz[223])"
--1.2311776946941164201
-info system
-info system
-print "$(fx[224])"
-2.851016130289135031
-print "$(fy[224])"
--3.3986611618960389514
-print "$(fz[224])"
-0.88520258150405384256
-info system
-info system
-print "$(fx[225])"
--7.9102285564718508581
-print "$(fy[225])"
--11.495689514809862786
-print "$(fz[225])"
-7.5485069081417499604
-info system
-info system
-print "$(fx[226])"
-0.90379765393663458184
-print "$(fy[226])"
-2.3328194068613656853
-print "$(fz[226])"
--0.34915690001894628125
-info system
-info system
-print "$(fx[227])"
-6.1058027979471418689
-print "$(fy[227])"
-7.1106533747831424108
-print "$(fz[227])"
--0.48459883573878470564
-info system
-info system
-print "$(fx[228])"
-5.2945684640329497839
-print "$(fy[228])"
--1.3275899173722800484
-print "$(fz[228])"
--15.672796335265671175
-info system
-info system
-print "$(fx[229])"
-0.85649219268877252453
-print "$(fy[229])"
--6.1657363105955669269
-print "$(fz[229])"
--0.19233488754601046899
-info system
-info system
-print "$(fx[230])"
--6.7755498702722398718
-print "$(fy[230])"
-1.7238539392160801
-print "$(fz[230])"
-19.159474696723655995
-info system
-info system
-print "$(fx[231])"
--0.035409230059664120738
-print "$(fy[231])"
-0.80721594404105867504
-print "$(fz[231])"
--4.4035431204799602156
-info system
-info system
-print "$(fx[232])"
-7.7671072396834048845
-print "$(fy[232])"
--9.4716101496377778091
-print "$(fz[232])"
--9.4148145710534105746
-info system
-info system
-print "$(fx[233])"
--3.6227333996986965658
-print "$(fy[233])"
-3.5484078175478765971
-print "$(fz[233])"
-0.65606017697853913351
-info system
-info system
-print "$(fx[234])"
--1.1491082622984840622
-print "$(fy[234])"
-5.5237807687737960904
-print "$(fz[234])"
-4.7774779278263919124
-info system
-info system
-print "$(fx[235])"
-0.24389042845723823971
-print "$(fy[235])"
-4.0741332031882206977
-print "$(fz[235])"
-1.8167619794721205917
-info system
-info system
-print "$(fx[236])"
-1.0186832252904620688
-print "$(fy[236])"
--0.30948028096025065325
-print "$(fz[236])"
--1.2365367853802877729
-info system
-info system
-print "$(fx[237])"
-6.2133792698777963182
-print "$(fy[237])"
--2.6241348244959188385
-print "$(fz[237])"
--0.34863436919339219067
-info system
-info system
-print "$(fx[238])"
-5.0631185311527193704
-print "$(fy[238])"
-0.20574101495865609879
-print "$(fz[238])"
-1.5921440364929047018
-info system
-info system
-print "$(fx[239])"
--2.7427644634677337265
-print "$(fy[239])"
-7.5684801326285127132
-print "$(fz[239])"
--5.7543889830458851975
-info system
-info system
-print "$(fx[240])"
--0.54607261204123391796
-print "$(fy[240])"
-16.463023620080445397
-print "$(fz[240])"
-0.72909698839070347098
-info system
-info system
-print "$(fx[241])"
--0.99625603280302121867
-print "$(fy[241])"
--8.346332438262674458
-print "$(fz[241])"
-1.7274735058014851763
-info system
-info system
-print "$(fx[242])"
--5.2913740836642260135
-print "$(fy[242])"
--12.817144437631023735
-print "$(fz[242])"
--1.6797589380107509349
-info system
-info system
-print "$(fx[243])"
-2.4236645136992338578
-print "$(fy[243])"
--0.37571741873406061529
-print "$(fz[243])"
--0.37332156002705674247
-info system
-info system
-print "$(fx[244])"
-28.543990813015437169
-print "$(fy[244])"
-32.49949354090917808
-print "$(fz[244])"
-7.1896060759521711603
-info system
-info system
-print "$(fx[245])"
--7.8590143359549324842
-print "$(fy[245])"
--6.7519858526702076773
-print "$(fz[245])"
-6.7925518084906055805
-info system
-info system
-print "$(fx[246])"
--10.864103483791991422
-print "$(fy[246])"
--2.1995796769308988416
-print "$(fz[246])"
--3.668879489960260365
-info system
-info system
-print "$(fx[247])"
-0.86011066524264401245
-print "$(fy[247])"
--2.8158198203759381428
-print "$(fz[247])"
--2.5113538572378972802
-info system
-info system
-print "$(fx[248])"
-2.1379723703278648017
-print "$(fy[248])"
-0.050594187459685163732
-print "$(fz[248])"
--0.46389909602507267694
-info system
-info system
-print "$(fx[249])"
--5.8910371013190570011
-print "$(fy[249])"
--16.59967720961562776
-print "$(fz[249])"
-1.6527320814996315779
-info system
-info system
-print "$(fx[250])"
-0.015076298679822158766
-print "$(fy[250])"
-6.213524438172279396
-print "$(fz[250])"
-3.5337312988617917142
-info system
-info system
-print "$(fx[251])"
--7.1041955984988502948
-print "$(fy[251])"
-13.198201617865915836
-print "$(fz[251])"
--6.2678390860061625744
-info system
-info system
-print "$(fx[252])"
-1.4255213167992073497
-print "$(fy[252])"
--0.60912040961959768026
-print "$(fz[252])"
-2.2495053973714429496
-info system
-info system
-print "$(fx[253])"
--0.6586502534993936564
-print "$(fy[253])"
--3.1633237467379515806
-print "$(fz[253])"
-3.8342486863877400793
-info system
-info system
-print "$(fx[254])"
-6.5611111622226268025
-print "$(fy[254])"
--0.44521096363098605631
-print "$(fz[254])"
-2.2386289872359501629
-info system
-info system
-print "$(fx[255])"
--14.046113001613594662
-print "$(fy[255])"
-10.282441989721332831
-print "$(fz[255])"
--3.4702204006274754988
-info system
-info system
-print "$(fx[256])"
-4.4432575703221930397
-print "$(fy[256])"
--1.3816038337552072335
-print "$(fz[256])"
-1.1579290700354307742
-info system
-info system
-print "$(fx[257])"
-0.7169311558116107097
-print "$(fy[257])"
--1.7858097246503517042
-print "$(fz[257])"
--1.2913890306481090597
-info system
-info system
-print "$(fx[258])"
-2.3036179834676291378
-print "$(fy[258])"
-2.5935911467345218462
-print "$(fz[258])"
-1.5204992029363257888
-info system
-info system
-print "$(fx[259])"
-4.9910354697983603245
-print "$(fy[259])"
--31.843796210268887847
-print "$(fz[259])"
--19.880030820094770405
-info system
-info system
-print "$(fx[260])"
--6.8841005456343467017
-print "$(fy[260])"
-5.2634237158655681199
-print "$(fz[260])"
-8.7468884764831464906
-info system
-info system
-print "$(fx[261])"
-4.0226531372919680507
-print "$(fy[261])"
--3.5937044540976579299
-print "$(fz[261])"
-2.5290824771285755901
-info system
-info system
-print "$(fx[262])"
--17.049331643882993603
-print "$(fy[262])"
-12.818085305200627388
-print "$(fz[262])"
--2.1390797720882561705
-info system
-info system
-print "$(fx[263])"
-5.5100302272787082813
-print "$(fy[263])"
--2.5225436027393537408
-print "$(fz[263])"
-1.2120091927652265618
-info system
-info system
-print "$(fx[264])"
-1.6456560062712839443
-print "$(fy[264])"
--5.2055572781107777303
-print "$(fz[264])"
--1.4487793891418609959
-info system
-info system
-print "$(fx[265])"
-7.735061336780880481
-print "$(fy[265])"
-3.7469432270566134235
-print "$(fz[265])"
--4.4283238551876102918
-info system
-info system
-print "$(fx[266])"
--3.7870062043941885577
-print "$(fy[266])"
-1.2198990190399585654
-print "$(fz[266])"
--1.3631108840713332953
-info system
-info system
-print "$(fx[267])"
-1.3299162528785328785
-print "$(fy[267])"
--1.9074061556087655855
-print "$(fz[267])"
-9.1338394128587996335
-info system
-info system
-print "$(fx[268])"
--2.7085208680007477611
-print "$(fy[268])"
--11.604153121209568766
-print "$(fz[268])"
--1.13347848480257829
-info system
-info system
-print "$(fx[269])"
--1.0949149007403391476
-print "$(fy[269])"
-7.1094339354676678866
-print "$(fz[269])"
--2.5712154419167263519
-info system
-info system
-print "$(fx[270])"
--0.012655525656659914746
-print "$(fy[270])"
--4.2794733416078223343
-print "$(fz[270])"
-4.559424955712248817
-info system
-info system
-print "$(fx[271])"
-0.47369396382528822231
-print "$(fy[271])"
-3.7468789846381618247
-print "$(fz[271])"
-1.4898295010569302388
-info system
-info system
-print "$(fx[272])"
--1.1370086300338015928
-print "$(fy[272])"
--2.0489417969022003518
-print "$(fz[272])"
-0.94348437076582758465
-info system
-info system
-print "$(fx[273])"
-1.5086537256668328677
-print "$(fy[273])"
-19.377309105057669569
-print "$(fz[273])"
--0.22778091791299481805
-info system
-info system
-print "$(fx[274])"
--0.36333495627775946879
-print "$(fy[274])"
--12.719099941738491566
-print "$(fz[274])"
-3.975075207467900551
-info system
-info system
-print "$(fx[275])"
--4.0580620430679186228
-print "$(fy[275])"
--0.70217487857141902552
-print "$(fz[275])"
--12.346360540612792533
-info system
-info system
-print "$(fx[276])"
-0.69019004837824382559
-print "$(fy[276])"
-0.93465839859371757647
-print "$(fz[276])"
-0.15147051017356982783
-info system
-info system
-print "$(fx[277])"
-7.6079246377863176676
-print "$(fy[277])"
-26.812189250191664769
-print "$(fz[277])"
-4.8464256215754160095
-info system
-info system
-print "$(fx[278])"
-0.39245295659810830458
-print "$(fy[278])"
--5.4893159374432514142
-print "$(fz[278])"
--8.7587396004366429025
-info system
-info system
-print "$(fx[279])"
--4.3388380648540092466
-print "$(fy[279])"
--7.2665977760375408678
-print "$(fz[279])"
-11.989650855722455702
-info system
-info system
-print "$(fx[280])"
--2.3097216001277556252
-print "$(fy[280])"
-2.945211432997541845
-print "$(fz[280])"
-1.7485751081148093178
-info system
-info system
-print "$(fx[281])"
--2.6505546731795752713
-print "$(fy[281])"
--3.0792822122559986298
-print "$(fz[281])"
-2.7575581480156241554
-info system
-info system
-print "$(fx[282])"
--11.413561417792566388
-print "$(fy[282])"
--2.5518602895272977094
-print "$(fz[282])"
--23.163125524542937939
-info system
-info system
-print "$(fx[283])"
-1.0367634524942752616
-print "$(fy[283])"
-2.7620372079250268271
-print "$(fz[283])"
--2.9698646264261721051
-info system
-info system
-print "$(fx[284])"
-4.6299564127358667776
-print "$(fy[284])"
-4.8555099901781488825
-print "$(fz[284])"
--2.5355261199322955967
-info system
-info system
-print "$(fx[285])"
-28.595342338425801643
-print "$(fy[285])"
--27.818789355142786945
-print "$(fz[285])"
-16.603692302533040959
-info system
-info system
-print "$(fx[286])"
-7.4160240369711472042
-print "$(fy[286])"
-0.74608412000650359275
-print "$(fz[286])"
-3.3102680847072734061
-info system
-info system
-print "$(fx[287])"
-6.6920671531802824461
-print "$(fy[287])"
-4.3629082491605251093
-print "$(fz[287])"
--1.6350309783692549281
-info system
-info system
-print "$(fx[288])"
--37.790467079305848586
-print "$(fy[288])"
-3.4037372521213709042
-print "$(fz[288])"
-2.3938312576095617246
-info system
-info system
-print "$(fx[289])"
-8.0840085170510711521
-print "$(fy[289])"
-1.7727993228071461385
-print "$(fz[289])"
--2.2490089563976072284
-info system
-info system
-print "$(fx[290])"
-5.4875458439057585025
-print "$(fy[290])"
--2.208868578563368601
-print "$(fz[290])"
--4.2667346498625366991
-info system
-info system
-print "$(fx[291])"
-2.778751762322698049
-print "$(fy[291])"
-10.347157147605827276
-print "$(fz[291])"
-5.9546688374110328112
-info system
-info system
-print "$(fx[292])"
--8.1945024019410741545
-print "$(fy[292])"
--0.259972339079637349
-print "$(fz[292])"
-4.7183897842875310857
-info system
-info system
-print "$(fx[293])"
-8.3493619695440521866
-print "$(fy[293])"
-0.82467443594408496033
-print "$(fz[293])"
--1.2473839621801365851
-info system
-info system
-print "$(fx[294])"
-5.6095709180318893416
-print "$(fy[294])"
-0.027734773661824529967
-print "$(fz[294])"
--1.5846850637889244862
-info system
-info system
-print "$(fx[295])"
--10.124423180707376346
-print "$(fy[295])"
--1.7594334578420649517
-print "$(fz[295])"
--6.2935974832148282587
-info system
-info system
-print "$(fx[296])"
-1.9339797252881685274
-print "$(fy[296])"
--0.51562899735891354336
-print "$(fz[296])"
-11.387285218625009975
-info system
-info system
-print "$(fx[297])"
--5.3304081173519497483
-print "$(fy[297])"
-8.2971285495388205078
-print "$(fz[297])"
--3.1260448088173218295
-info system
-info system
-print "$(fx[298])"
--3.4907941580963548489
-print "$(fy[298])"
--14.390543567066281128
-print "$(fz[298])"
-13.571847164427595089
-info system
-info system
-print "$(fx[299])"
-1.7091137760135914903
-print "$(fy[299])"
--9.1145564524579096854
-print "$(fz[299])"
--8.5311844053889558381
-info system
-info system
-print "$(fx[300])"
-2.7044403090935276168
-print "$(fy[300])"
--0.29154523272349108787
-print "$(fz[300])"
-1.6765752768700592501
-info system
-info system
-print "$(fx[301])"
--1.594253140206655095
-print "$(fy[301])"
--4.1830643191331473574
-print "$(fz[301])"
--6.3592851829811793962
-info system
-info system
-print "$(fx[302])"
--2.8890417522477331858
-print "$(fy[302])"
--3.4999949427275653946
-print "$(fz[302])"
--0.45034569689140091509
-info system
-info system
-print "$(fx[303])"
--2.852916562116385446
-print "$(fy[303])"
--6.5148043108737230256
-print "$(fz[303])"
-2.8189650682576767871
-info system
-info system
-print "$(fx[304])"
-8.6763836466177295392
-print "$(fy[304])"
-23.964197065796749797
-print "$(fz[304])"
--13.286293089257261713
-info system
-info system
-print "$(fx[305])"
--7.5758129494768926548
-print "$(fy[305])"
--6.3792514286320125549
-print "$(fz[305])"
-3.9765166289157667379
-info system
-info system
-print "$(fx[306])"
-2.0569842171660024377
-print "$(fy[306])"
--5.1414639366722809655
-print "$(fz[306])"
-2.4601951637255319305
-info system
-info system
-print "$(fx[307])"
--3.3659003318099278701
-print "$(fy[307])"
-8.9147465224887962876
-print "$(fz[307])"
-0.74083849048444239127
-info system
-info system
-print "$(fx[308])"
-7.796871447046825665
-print "$(fy[308])"
-3.4795030919280995896
-print "$(fz[308])"
-7.9860269405818566923
-info system
-info system
-print "$(fx[309])"
-2.3021381386067916175
-print "$(fy[309])"
-0.093090533068227288016
-print "$(fz[309])"
-4.7248145893065176537
-info system
-info system
-print "$(fx[310])"
--3.5537702674529785263
-print "$(fy[310])"
-12.701017133707125595
-print "$(fz[310])"
--7.5075670836488423987
-info system
-info system
-print "$(fx[311])"
--5.3412426205280310043
-print "$(fy[311])"
-0.24418327707737624843
-print "$(fz[311])"
--0.10049955500214195758
-info system
-info system
-print "$(fx[312])"
-2.7702480203734269892
-print "$(fy[312])"
--6.1609799326303251732
-print "$(fz[312])"
-3.328413323566038251
-info system
-info system
-print "$(fx[313])"
--1.4462383035607304649
-print "$(fy[313])"
-0.75476111301528914233
-print "$(fz[313])"
-0.96629786061861233648
-info system
-info system
-print "$(fx[314])"
-1.9424002372693607299
-print "$(fy[314])"
--0.064232073165230843537
-print "$(fz[314])"
--2.6607336471235334407
-info system
-info system
-print "$(fx[315])"
--0.82032965375728195134
-print "$(fy[315])"
--1.1638059835072624981
-print "$(fz[315])"
-2.7422963309495167472
-info system
-info system
-print "$(fx[316])"
--7.7363290288512684967
-print "$(fy[316])"
--7.2749990186867510289
-print "$(fz[316])"
-0.56389067210304411049
-info system
-info system
-print "$(fx[317])"
-2.8448239549762797118
-print "$(fy[317])"
--3.6454723948008420642
-print "$(fz[317])"
--1.2513491827033065285
-info system
-info system
-print "$(fx[318])"
-3.8989382875614548851
-print "$(fy[318])"
-0.91527767623382572104
-print "$(fz[318])"
-3.7388928757264294767
-info system
-info system
-print "$(fx[319])"
--0.30098439772112733914
-print "$(fy[319])"
--0.81152627110342301364
-print "$(fz[319])"
--0.61260921148843872075
-info system
-info system
-print "$(fx[320])"
--22.524004362821514746
-print "$(fy[320])"
-11.925890820470749887
-print "$(fz[320])"
-6.8722479878089259842
-info system
-info system
-print "$(fx[321])"
-4.268613207875150195
-print "$(fy[321])"
--6.2717511925590301303
-print "$(fz[321])"
--7.4424273051876017604
-info system
-info system
-print "$(fx[322])"
-2.35528309543369474
-print "$(fy[322])"
-5.2760090332909381772
-print "$(fz[322])"
--2.44246807508819197
-info system
-info system
-print "$(fx[323])"
--0.059092599620688801565
-print "$(fy[323])"
--9.275436567924058906
-print "$(fz[323])"
--0.4324241831746540865
-info system
-info system
-print "$(fx[324])"
--9.1734605701181308746
-print "$(fy[324])"
--34.566174603216744288
-print "$(fz[324])"
--10.311529366040549149
-info system
-info system
-print "$(fx[325])"
-0.59437149297455316166
-print "$(fy[325])"
-0.084024493815787665296
-print "$(fz[325])"
-2.7573550959830446239
-info system
-info system
-print "$(fx[326])"
-5.8268895822152844133
-print "$(fy[326])"
-9.8585370913667880188
-print "$(fz[326])"
--2.0193447525998231562
-info system
-info system
-print "$(fx[327])"
-0.97335208056626842943
-print "$(fy[327])"
--2.7412858347309780882
-print "$(fz[327])"
--3.7799152895547125652
-info system
-info system
-print "$(fx[328])"
-5.1813372861162374505
-print "$(fy[328])"
--4.6275441318879080299
-print "$(fz[328])"
--1.6372341491118076462
-info system
-info system
-print "$(fx[329])"
-7.8509560337409531883
-print "$(fy[329])"
--5.2899587880730951639
-print "$(fz[329])"
--10.223747288456452864
-info system
-info system
-print "$(fx[330])"
--10.301146151135668561
-print "$(fy[330])"
-8.6819995257750619544
-print "$(fz[330])"
-20.17784192073193239
-info system
-info system
-print "$(fx[331])"
--1.2933473485201507636
-print "$(fy[331])"
--4.6842724572400307181
-print "$(fz[331])"
--3.1893106116385401272
-info system
-info system
-print "$(fx[332])"
-4.1955069458869216348
-print "$(fy[332])"
-16.720202390354522493
-print "$(fz[332])"
-4.7310544212022973554
-info system
-info system
-print "$(fx[333])"
--3.7122145467855318657
-print "$(fy[333])"
-5.285300307980003609
-print "$(fz[333])"
-2.674448815797548562
-info system
-info system
-print "$(fx[334])"
-0.95377909762078916245
-print "$(fy[334])"
--19.480084371346393368
-print "$(fz[334])"
--0.62466781019150008358
-info system
-info system
-print "$(fx[335])"
--10.83062009573398754
-print "$(fy[335])"
-5.1711121462923932413
-print "$(fz[335])"
--0.28143219315988926565
-info system
-info system
-print "$(fx[336])"
-7.5589166736255979373
-print "$(fy[336])"
--0.33083186695192040583
-print "$(fz[336])"
-1.8309465830976627831
-info system
-info system
-print "$(fx[337])"
--0.038176089712685087885
-print "$(fy[337])"
-2.3406035610529083435
-print "$(fz[337])"
-0.26023765827628131397
-info system
-info system
-print "$(fx[338])"
-2.1470170391266578669
-print "$(fy[338])"
-3.9576559843712542097
-print "$(fz[338])"
-6.2443272887144631866
-info system
-info system
-print "$(fx[339])"
--4.2293821869282135495
-print "$(fy[339])"
-3.0660611351959223825
-print "$(fz[339])"
-6.2647197973063839527
-info system
-info system
-print "$(fx[340])"
-8.9560850487895802274
-print "$(fy[340])"
--5.6036202615299064433
-print "$(fz[340])"
-0.74840919143044115636
-info system
-info system
-print "$(fx[341])"
--0.60360650456130737762
-print "$(fy[341])"
--4.6521275971064062205
-print "$(fz[341])"
--7.5111634199129833078
-info system
-info system
-print "$(fx[342])"
-0.13038381432566520379
-print "$(fy[342])"
--4.0946164362033448114
-print "$(fz[342])"
-0.51076468520513573779
-info system
-info system
-print "$(fx[343])"
--0.01947064788280926384
-print "$(fy[343])"
--0.94062740844599634915
-print "$(fz[343])"
-4.9972313473341083423
-info system
-info system
-print "$(fx[344])"
-10.249343573905401072
-print "$(fy[344])"
-1.0034507174967792764
-print "$(fz[344])"
--21.25875423871481118
-info system
-info system
-print "$(fx[345])"
--2.7380716005050254047
-print "$(fy[345])"
-9.0466125079172972079
-print "$(fz[345])"
--0.39055079775477424819
-info system
-info system
-print "$(fx[346])"
--15.023914713896942885
-print "$(fy[346])"
-0.19030032288927245521
-print "$(fz[346])"
--5.3622028203716594064
-info system
-info system
-print "$(fx[347])"
-10.033710620910639477
-print "$(fy[347])"
-2.7629084497792701924
-print "$(fz[347])"
-6.2624220763194999861
-info system
-info system
-print "$(fx[348])"
--15.500189697407019906
-print "$(fy[348])"
--0.047448326029812193383
-print "$(fz[348])"
-20.1175117823660905
-info system
-info system
-print "$(fx[349])"
-14.126949282447494483
-print "$(fy[349])"
--0.82424224340859753024
-print "$(fz[349])"
-3.6050424243807945857
-info system
-info system
-print "$(fx[350])"
--16.933152491336798562
-print "$(fy[350])"
-18.323021449407377759
-print "$(fz[350])"
--3.5924548330265113627
-info system
-info system
-print "$(fx[351])"
-2.8295021269238076478
-print "$(fy[351])"
--1.6751155012612199968
-print "$(fz[351])"
-0.4045774898689794008
-info system
-info system
-print "$(fx[352])"
-5.5303810546775009627
-print "$(fy[352])"
-9.4169001269253502784
-print "$(fz[352])"
--21.067331964813320155
-info system
-info system
-print "$(fx[353])"
-7.6464839307627814335
-print "$(fy[353])"
--4.7248217059227943793
-print "$(fz[353])"
-3.7501494674755435632
-info system
-info system
-print "$(fx[354])"
--0.10458303124275639129
-print "$(fy[354])"
-3.3943515778904052027
-print "$(fz[354])"
--0.13062735900115737819
-info system
-info system
-print "$(fx[355])"
--9.0885217641361428775
-print "$(fy[355])"
-4.9395422478495225604
-print "$(fz[355])"
--19.5807519912312884
-info system
-info system
-print "$(fx[356])"
-19.892818029066358321
-print "$(fy[356])"
--6.4868088875051492792
-print "$(fz[356])"
-1.4695808688546685428
-info system
-info system
-print "$(fx[357])"
--0.054653543641323576452
-print "$(fy[357])"
--6.6522545872147000878
-print "$(fz[357])"
-9.3537672370932121169
-info system
-info system
-print "$(fx[358])"
-7.094971735355622755
-print "$(fy[358])"
--16.554744806298440807
-print "$(fz[358])"
-10.76617121186877668
-info system
-info system
-print "$(fx[359])"
-0.55893121142385071565
-print "$(fy[359])"
-9.0138914930332845188
-print "$(fz[359])"
-2.9627631167421073499
-info system
-info system
-print "$(fx[360])"
--1.7611406944992145096
-print "$(fy[360])"
--1.8535718280820685511
-print "$(fz[360])"
-0.51395679779568670398
-info system
-info system
-print "$(fx[361])"
--4.4710947797398974402
-print "$(fy[361])"
--3.4150700879127722231
-print "$(fz[361])"
--9.4803414812558806091
-info system
-info system
-print "$(fx[362])"
-1.802789560102815436
-print "$(fy[362])"
-0.14626825806214011072
-print "$(fz[362])"
-0.89775823523768238932
-info system
-info system
-print "$(fx[363])"
--1.1671755503999563519
-print "$(fy[363])"
-5.4343700061744995011
-print "$(fz[363])"
-2.3201420148022382506
-info system
-info system
-print "$(fx[364])"
--0.015844248455799431197
-print "$(fy[364])"
--0.32748979707711284304
-print "$(fz[364])"
--1.0321216134613835358
-info system
-info system
-print "$(fx[365])"
--0.43690934984265444863
-print "$(fy[365])"
-0.81176263895426858941
-print "$(fz[365])"
--0.19317694688084169341
-info system
-info system
-print "$(fx[366])"
--1.093090304988521666
-print "$(fy[366])"
-1.6297107850736207713
-print "$(fz[366])"
-0.40459250149759262705
-info system
-info system
-print "$(fx[367])"
--4.5316704212199319102
-print "$(fy[367])"
-2.6497229264873838339
-print "$(fz[367])"
-3.3447250486842730055
-info system
-info system
-print "$(fx[368])"
-7.6495420332505590366
-print "$(fy[368])"
--5.6813272910628302981
-print "$(fz[368])"
--1.9266971907501475592
-info system
-info system
-print "$(fx[369])"
-0.32094682282372688498
-print "$(fy[369])"
--6.660624946716086292
-print "$(fz[369])"
-1.5897245547016063405
-info system
-info system
-print "$(fx[370])"
--1.2094045716154742109
-print "$(fy[370])"
--0.77584592410048502931
-print "$(fz[370])"
-0.35323239425612812381
-info system
-info system
-print "$(fx[371])"
-4.6033210960593518024
-print "$(fy[371])"
-0.97449333662039105963
-print "$(fz[371])"
-7.1066063057632504751
-info system
-info system
-print "$(fx[372])"
--0.6512412478325515508
-print "$(fy[372])"
-1.9263638982989297332
-print "$(fz[372])"
--2.3344768899671239915
-info system
-info system
-print "$(fx[373])"
-0.22486669448329638099
-print "$(fy[373])"
--7.7469569165241960462
-print "$(fz[373])"
--3.8159104625495752217
-info system
-info system
-print "$(fx[374])"
--2.8324580962635721448
-print "$(fy[374])"
--2.1052263038386973548
-print "$(fz[374])"
-1.3025649406414967491
-info system
-info system
-print "$(fx[375])"
--0.97644001740833519243
-print "$(fy[375])"
--0.59677515625438459779
-print "$(fz[375])"
--2.2975997227313675886
-info system
-info system
-print "$(fx[376])"
-15.45296130271341184
-print "$(fy[376])"
-3.411339895820882262
-print "$(fz[376])"
-3.5093901233515842897
-info system
-info system
-print "$(fx[377])"
--1.0188833329408433226
-print "$(fy[377])"
--2.7383756260501965762
-print "$(fz[377])"
-1.8470455857629253238
-info system
-info system
-print "$(fx[378])"
-0.61428485715002822953
-print "$(fy[378])"
--1.2441093759296544263
-print "$(fz[378])"
--1.4994504549520468739
-info system
-info system
-print "$(fx[379])"
--11.472217632368243656
-print "$(fy[379])"
-0.63953971706451662183
-print "$(fz[379])"
--0.94384030426423437543
-info system
-info system
-print "$(fx[380])"
--1.6858066403696516655
-print "$(fy[380])"
-3.3233877363414547901
-print "$(fz[380])"
-1.9262276625100898109
-info system
-info system
-print "$(fx[381])"
-2.3026933605261392657
-print "$(fy[381])"
--0.94163335651345836386
-print "$(fz[381])"
--0.38837448479165159743
-info system
-info system
-print "$(fx[382])"
-2.3216952765914906642
-print "$(fy[382])"
-16.01631728651155484
-print "$(fz[382])"
--7.0819785961343910685
-info system
-info system
-print "$(fx[383])"
--1.4306636248409840828
-print "$(fy[383])"
--0.91620758498952137305
-print "$(fz[383])"
--0.74938472642268427748
-info system
-info system
-print "$(fx[384])"
--0.87924179282733194718
-print "$(fy[384])"
--0.78280551497288919371
-print "$(fz[384])"
--0.42064741698478641529
-info system
-info system
-print "$(fx[385])"
--9.7067724881101131729
-print "$(fy[385])"
--1.7457100676201149358
-print "$(fz[385])"
-4.3028061645814013048
-info system
-info system
-print "$(fx[386])"
--4.9139858410063883554
-print "$(fy[386])"
-4.0314271735763860249
-print "$(fz[386])"
--4.3066586188143149982
-info system
-info system
-print "$(fx[387])"
-0.79047597727226248665
-print "$(fy[387])"
--2.2528978204585992096
-print "$(fz[387])"
--1.5942144069720156629
-info system
-info system
-print "$(fx[388])"
--0.083241513393093491402
-print "$(fy[388])"
-2.8493013474859356648
-print "$(fz[388])"
-0.47616779235902173539
-info system
-info system
-print "$(fx[389])"
--15.386028873238208448
-print "$(fy[389])"
-5.5881671895387379223
-print "$(fz[389])"
--22.298244665910324613
-info system
-info system
-print "$(fx[390])"
-1.2669960230565837644
-print "$(fy[390])"
-4.1799127925196719602
-print "$(fz[390])"
--1.3571896195748229808
-info system
-info system
-print "$(fx[391])"
-11.064028403769736286
-print "$(fy[391])"
--7.5785612523356880033
-print "$(fz[391])"
--2.6166681396182989161
-info system
-info system
-print "$(fx[392])"
--5.3614951179653260738
-print "$(fy[392])"
-4.7347556925494354019
-print "$(fz[392])"
--2.2573964485716113693
-info system
-info system
-print "$(fx[393])"
-5.096019816247034484
-print "$(fy[393])"
--15.061706623248316106
-print "$(fz[393])"
-19.506729385979813429
-info system
-info system
-print "$(fx[394])"
-5.021119692160846526
-print "$(fy[394])"
--6.0512459061046071085
-print "$(fz[394])"
-0.37254421633330025987
-info system
-info system
-print "$(fx[395])"
--2.5150814189578385438
-print "$(fy[395])"
-27.688905863283416409
-print "$(fz[395])"
--4.3931889064823295143
-info system
-info system
-print "$(fx[396])"
--2.9756879342118258691
-print "$(fy[396])"
--0.031102278278621248164
-print "$(fz[396])"
-1.5337443082555857199
-info system
-info system
-print "$(fx[397])"
-3.0409308306677180767
-print "$(fy[397])"
--0.39594511932827153311
-print "$(fz[397])"
-0.72213853634595792652
-info system
-info system
-print "$(fx[398])"
--6.3393826881627139969
-print "$(fy[398])"
--4.4845856195708293512
-print "$(fz[398])"
-7.8676496997385303445
-info system
-info system
-print "$(fx[399])"
-2.9264648850676047154
-print "$(fy[399])"
-1.3886164570057590861
-print "$(fz[399])"
--0.45542751753404264736
-info system
-info system
-print "$(fx[400])"
-2.5546050624981044841
-print "$(fy[400])"
-1.2575348564099684268
-print "$(fz[400])"
--0.39247939196831449493
-info system
-info system
-print "$(fx[401])"
--34.013138975664801933
-print "$(fy[401])"
-14.53308317652357573
-print "$(fz[401])"
-3.3569529209532320557
-info system
-info system
-print "$(fx[402])"
-21.371617589951572569
-print "$(fy[402])"
--0.77000725955220339358
-print "$(fz[402])"
-2.362197433289862758
-info system
-info system
-print "$(fx[403])"
-5.2860253199421176618
-print "$(fy[403])"
--15.281911162692351169
-print "$(fz[403])"
--18.461084231292350211
-info system
-info system
-print "$(fx[404])"
-14.718917829473868508
-print "$(fy[404])"
-3.4756486720568022797
-print "$(fz[404])"
-2.9894770370868890552
-info system
-info system
-print "$(fx[405])"
-2.6452965648675630383
-print "$(fy[405])"
--19.231392620903548618
-print "$(fz[405])"
--2.1569111728650969262
-info system
-info system
-print "$(fx[406])"
-7.8743997714326630089
-print "$(fy[406])"
--1.6052708572982399282
-print "$(fz[406])"
--5.6230231450308050256
-info system
-info system
-print "$(fx[407])"
--0.049045031367133784528
-print "$(fy[407])"
-0.4189880062633162261
-print "$(fz[407])"
--0.054849894272189947397
-info system
-info system
-print "$(fx[408])"
-1.7392610598508431163
-print "$(fy[408])"
-4.9556714991947456994
-print "$(fz[408])"
--1.9661866124018638757
-info system
-info system
-print "$(fx[409])"
-1.7303898502543457738
-print "$(fy[409])"
--2.4696968714042757398
-print "$(fz[409])"
-0.25895971053244276616
-info system
-info system
-print "$(fx[410])"
--0.44270445888261844569
-print "$(fy[410])"
--8.6316559419718092983
-print "$(fz[410])"
--6.6873850097580040952
-info system
-info system
-print "$(fx[411])"
--1.4598810280375087434
-print "$(fy[411])"
--0.74881760400916597131
-print "$(fz[411])"
-0.85793950133740093378
-info system
-info system
-print "$(fx[412])"
-0.60042455176528397587
-print "$(fy[412])"
--0.099213477005199113279
-print "$(fz[412])"
-3.79993687256453061
-info system
-info system
-print "$(fx[413])"
--9.8780461096867107074
-print "$(fy[413])"
--4.5719977491726870866
-print "$(fz[413])"
-8.0699522385253956713
-info system
-info system
-print "$(fx[414])"
-0.09911976928247057117
-print "$(fy[414])"
--1.0465267202846670891
-print "$(fz[414])"
--1.1695023561065136519
-info system
-info system
-print "$(fx[415])"
-2.5942722301750542613
-print "$(fy[415])"
-10.818164574760455565
-print "$(fz[415])"
--7.7695401026183761317
-info system
-info system
-print "$(fx[416])"
-0.67931150173423260341
-print "$(fy[416])"
--3.1009097937353331531
-print "$(fz[416])"
-2.3597800196831393293
-info system
-info system
-print "$(fx[417])"
--1.5078329417273994562
-print "$(fy[417])"
--2.5939013648609638985
-print "$(fz[417])"
-1.6910526046786902299
-info system
-info system
-print "$(fx[418])"
-12.955907051490115123
-print "$(fy[418])"
--4.7507777648250186786
-print "$(fz[418])"
--4.0680326072253230052
-info system
-info system
-print "$(fx[419])"
-2.5707937734361530069
-print "$(fy[419])"
-8.263175921295852433
-print "$(fz[419])"
--0.30400992128283965688
-info system
-info system
-print "$(fx[420])"
--15.860391533544609288
-print "$(fy[420])"
--2.0511782584360198634
-print "$(fz[420])"
--3.6441952214390775922
-info system
-info system
-print "$(fx[421])"
-4.7768676048898885966
-print "$(fy[421])"
--2.1055499487601485598
-print "$(fz[421])"
--0.034743329411572376753
-info system
-info system
-print "$(fx[422])"
--9.8727967682998336585
-print "$(fy[422])"
--0.14057726565062253488
-print "$(fz[422])"
-5.6973533932683517733
-info system
-info system
-print "$(fx[423])"
-2.8664848904812876285
-print "$(fy[423])"
-7.9679926347758254224
-print "$(fz[423])"
--1.5020916156142398723
-info system
-info system
-print "$(fx[424])"
--1.6886731161989125827
-print "$(fy[424])"
-5.0736797528160941795
-print "$(fz[424])"
-7.8163640961957252529
-info system
-info system
-print "$(fx[425])"
-4.057236549155788019
-print "$(fy[425])"
--4.2655546882914983087
-print "$(fz[425])"
--2.0284678051073159466
-info system
-info system
-print "$(fx[426])"
--1.7305660073238779972
-print "$(fy[426])"
-1.2071673786993959432
-print "$(fz[426])"
--1.0584742521763657042
-info system
-info system
-print "$(fx[427])"
--0.71058343769680709645
-print "$(fy[427])"
--12.015386847773793733
-print "$(fz[427])"
--16.907249950667530669
-info system
-info system
-print "$(fx[428])"
-8.4781539729834243246
-print "$(fy[428])"
-7.023799342855797434
-print "$(fz[428])"
--8.5729558647427861473
-info system
-info system
-print "$(fx[429])"
--16.799598550650927109
-print "$(fy[429])"
-8.570134248028647761
-print "$(fz[429])"
-21.685367444131699699
-info system
-info system
-print "$(fx[430])"
-9.2069342037864654316
-print "$(fy[430])"
-4.9896343342467721627
-print "$(fz[430])"
--8.7031999840826266279
-info system
-info system
-print "$(fx[431])"
-21.861065480594753296
-print "$(fy[431])"
-5.3313964622197005383
-print "$(fz[431])"
--16.275336981675607717
-info system
-info system
-print "$(fx[432])"
--0.46375961307481317064
-print "$(fy[432])"
--4.0960100407525219524
-print "$(fz[432])"
-4.4600914983741164477
-info system
-info system
-print "$(fx[433])"
--14.550971594405881504
-print "$(fy[433])"
--20.173225500792209886
-print "$(fz[433])"
-40.235266176583181164
-info system
-info system
-print "$(fx[434])"
-1.0284597530392702858
-print "$(fy[434])"
-12.637377382517584579
-print "$(fz[434])"
--7.9269671846786016189
-info system
-info system
-print "$(fx[435])"
--6.7035495408765610748
-print "$(fy[435])"
-13.424328105301789549
-print "$(fz[435])"
--7.906565527468324639
-info system
-info system
-print "$(fx[436])"
--24.167708387803717329
-print "$(fy[436])"
-11.43923384382486752
-print "$(fz[436])"
-7.8192074201710637382
-info system
-info system
-print "$(fx[437])"
-28.790109149670730204
-print "$(fy[437])"
--14.252057480624817032
-print "$(fz[437])"
-1.5187862664966615966
-info system
-info system
-print "$(fx[438])"
--1.3659380091962294301
-print "$(fy[438])"
--7.1617787960534533553
-print "$(fz[438])"
-4.2168781996291730962
-info system
-info system
-print "$(fx[439])"
-4.1763914854543280342
-print "$(fy[439])"
--2.1642655668801036306
-print "$(fz[439])"
-8.1731305614562046458
-info system
-info system
-print "$(fx[440])"
--3.8944904857347562022
-print "$(fy[440])"
--3.8099101467706639745
-print "$(fz[440])"
--4.5813095856134591344
-info system
-info system
-print "$(fx[441])"
--7.2495687702334734581
-print "$(fy[441])"
--8.9493191091729311637
-print "$(fz[441])"
--10.301103738246620622
-info system
-info system
-print "$(fx[442])"
-1.4962987038765609427
-print "$(fy[442])"
-10.310716105661773767
-print "$(fz[442])"
-3.3425235559147878917
-info system
-info system
-print "$(fx[443])"
--1.6428760405927707033
-print "$(fy[443])"
-2.961503836329896
-print "$(fz[443])"
--2.7386981547409257054
-info system
-info system
-print "$(fx[444])"
-7.4290612002846589945
-print "$(fy[444])"
-12.913420592181896751
-print "$(fz[444])"
-6.3946265237212296384
-info system
-info system
-print "$(fx[445])"
-0.30817155834010273585
-print "$(fy[445])"
--4.2836611888327009723
-print "$(fz[445])"
-1.0412202299465111999
-info system
-info system
-print "$(fx[446])"
--7.3186414929029774967
-print "$(fy[446])"
--1.1539651487102782212
-print "$(fz[446])"
-1.5550395486394239519
-info system
-info system
-print "$(fx[447])"
-2.1582436534899085423
-print "$(fy[447])"
--0.62674051063626223801
-print "$(fz[447])"
--0.12880258437781830216
-info system
-info system
-print "$(fx[448])"
--2.8281299482685784419
-print "$(fy[448])"
-1.1637548819286338553
-print "$(fz[448])"
--1.7734388337435031957
-info system
-info system
-print "$(fx[449])"
-2.2964345301457456117
-print "$(fy[449])"
--0.96024450875995337462
-print "$(fz[449])"
-0.87740784587741660339
-info system
-info system
-print "$(fx[450])"
--7.6989071586456940821
-print "$(fy[450])"
-1.0413479155747857874
-print "$(fz[450])"
-1.9878754996342542505
-info system
-info system
-print "$(fx[451])"
-2.6212084463257321332
-print "$(fy[451])"
--4.6116152414047952846
-print "$(fz[451])"
-2.90358695645085918
-info system
-info system
-print "$(fx[452])"
-1.1145039436506931629
-print "$(fy[452])"
--1.6647303349186253207
-print "$(fz[452])"
-2.5431979647790630139
-info system
-info system
-print "$(fx[453])"
--1.5618151760021685703
-print "$(fy[453])"
-0.39651304649377527856
-print "$(fz[453])"
--6.4294148981872440984
-info system
-info system
-print "$(fx[454])"
--1.7441456456390314056
-print "$(fy[454])"
-18.302370282213139774
-print "$(fz[454])"
--5.5302153422640394353
-info system
-info system
-print "$(fx[455])"
-1.4921288585157386208
-print "$(fy[455])"
--5.5997206743365657289
-print "$(fz[455])"
--3.8345304926709342652
-info system
-info system
-print "$(fx[456])"
-2.3144793422666301019
-print "$(fy[456])"
-14.507774046083941499
-print "$(fz[456])"
--9.8139827679242728209
-info system
-info system
-print "$(fx[457])"
-0.95149327973676878223
-print "$(fy[457])"
--0.52634517458689777936
-print "$(fz[457])"
-2.8640442093448728045
-info system
-info system
-print "$(fx[458])"
--3.5586377274147356076
-print "$(fy[458])"
--3.9663676907545131201
-print "$(fz[458])"
-1.1652231061767386322
-info system
-info system
-print "$(fx[459])"
--3.1404244175890130286
-print "$(fy[459])"
-0.40201911084396391161
-print "$(fz[459])"
-2.1221887756084911736
-info system
-info system
-print "$(fx[460])"
--2.7325216916502883535
-print "$(fy[460])"
-4.0513273264051035127
-print "$(fz[460])"
-2.1943642132263452282
-info system
-info system
-print "$(fx[461])"
-1.2123165951046268596
-print "$(fy[461])"
--0.48647319340757499972
-print "$(fz[461])"
-0.40824860393247985879
-info system
-info system
-print "$(fx[462])"
-0.43936676888132270014
-print "$(fy[462])"
-3.4447052121450285611
-print "$(fz[462])"
-0.5965065104210516278
-info system
-info system
-print "$(fx[463])"
--11.422203347949437813
-print "$(fy[463])"
-0.63453063429281264529
-print "$(fz[463])"
--8.4105573151972077284
-info system
-info system
-print "$(fx[464])"
-7.4354720636080244844
-print "$(fy[464])"
--0.57298898617625049212
-print "$(fz[464])"
-1.8761035430310408767
-info system
-info system
-print "$(fx[465])"
--0.019196810660079943744
-print "$(fy[465])"
--1.3094981908724452335
-print "$(fz[465])"
-17.00728897163539699
-info system
-info system
-print "$(fx[466])"
-16.999425642890219734
-print "$(fy[466])"
--6.6632617815216894641
-print "$(fz[466])"
-5.3443906532889391414
-info system
-info system
-print "$(fx[467])"
--8.2680731224518115852
-print "$(fy[467])"
--4.9078554217202379206
-print "$(fz[467])"
--5.4098128697365277517
-info system
-info system
-print "$(fx[468])"
--0.034406737801139342103
-print "$(fy[468])"
--3.5577787356990402401
-print "$(fz[468])"
-1.5014854448112189278
-info system
-info system
-print "$(fx[469])"
-1.9533486635687988819
-print "$(fy[469])"
--4.6998112481621845404
-print "$(fz[469])"
-3.3479463752955336275
-info system
-info system
-print "$(fx[470])"
-2.6189078938346801451
-print "$(fy[470])"
--2.2487734974470008353
-print "$(fz[470])"
--1.3349253263739315756
-info system
-info system
-print "$(fx[471])"
--6.7130667281827927084
-print "$(fy[471])"
-1.0938606224394218369
-print "$(fz[471])"
-0.66599137068739877598
-info system
-info system
-print "$(fx[472])"
--0.68049555946684681107
-print "$(fy[472])"
-0.13854018883164179177
-print "$(fz[472])"
--1.0152346939860967812
-info system
-info system
-print "$(fx[473])"
--0.059468579762503886998
-print "$(fy[473])"
-1.3343799320535389974
-print "$(fz[473])"
-0.3013891705134944532
-info system
-info system
-print "$(fx[474])"
--12.746894786393418997
-print "$(fy[474])"
-3.589792724609480068
-print "$(fz[474])"
-16.322754433242419481
-info system
-info system
-print "$(fx[475])"
-9.8023353211709114419
-print "$(fy[475])"
--1.9996240230812234451
-print "$(fz[475])"
--1.011924282373194206
-info system
-info system
-print "$(fx[476])"
--2.6565842977569977812
-print "$(fy[476])"
--6.1604319385024348676
-print "$(fz[476])"
--14.582705171750756534
-info system
-info system
-print "$(fx[477])"
-3.1812940609779647438
-print "$(fy[477])"
-4.8414414253936941535
-print "$(fz[477])"
--5.7523633355864349781
-info system
-info system
-print "$(fx[478])"
--5.6617753538099311328
-print "$(fy[478])"
--5.5936842325569990919
-print "$(fz[478])"
-3.26580164899410752
-info system
-info system
-print "$(fx[479])"
--4.4318509494338336197
-print "$(fy[479])"
--6.5503533519684857822
-print "$(fz[479])"
--12.531652159135557412
-info system
-info system
-print "$(fx[480])"
-1.2273518990540919216
-print "$(fy[480])"
-0.1716359245756536589
-print "$(fz[480])"
-2.6441041836726775216
-info system
-info system
-print "$(fx[481])"
-13.220383265052047861
-print "$(fy[481])"
--8.7614696634128108599
-print "$(fz[481])"
--5.8216729713272252766
-info system
-info system
-print "$(fx[482])"
-2.6030272870156418996
-print "$(fy[482])"
-1.7931303108592808737
-print "$(fz[482])"
--0.034538680994289555626
-info system
-info system
-print "$(fx[483])"
--7.3252769940614967936
-print "$(fy[483])"
--4.1912561543484523341
-print "$(fz[483])"
-4.4032656013374023019
-info system
-info system
-print "$(fx[484])"
-1.8932707313067154153
-print "$(fy[484])"
-0.4406976757788996224
-print "$(fz[484])"
-0.53716582566613491068
-info system
-info system
-print "$(fx[485])"
--1.6553744909501262317
-print "$(fy[485])"
--1.9409200062454936564
-print "$(fz[485])"
-0.35081632292669090445
-info system
-info system
-print "$(fx[486])"
-0.93677652808853428823
-print "$(fy[486])"
-5.3970639164703690938
-print "$(fz[486])"
-0.98832215820382962601
-info system
-info system
-print "$(fx[487])"
-0.51243291099935006638
-print "$(fy[487])"
-0.65120389745697593309
-print "$(fz[487])"
--4.4284949400278899034
-info system
-info system
-print "$(fx[488])"
--0.97252403617597804608
-print "$(fy[488])"
-3.3447473706986921016
-print "$(fz[488])"
--1.4872131658802587584
-info system
-info system
-print "$(fx[489])"
--2.649861895200695372
-print "$(fy[489])"
--6.8081703463753040495
-print "$(fz[489])"
--13.050924463156341915
-info system
-info system
-print "$(fx[490])"
-3.6046346448277652996
-print "$(fy[490])"
--0.35962838982782868724
-print "$(fz[490])"
-2.0884386734934152763
-info system
-info system
-print "$(fx[491])"
-3.3257334846028387965
-print "$(fy[491])"
-0.62473272830853732174
-print "$(fz[491])"
-10.215098983077187
-info system
-info system
-print "$(fx[492])"
-4.0766986396413109617
-print "$(fy[492])"
-1.8558924920448534035
-print "$(fz[492])"
-5.3670670248960412607
-info system
-info system
-print "$(fx[493])"
-0.14021468526719749192
-print "$(fy[493])"
-3.4000600198153061449
-print "$(fz[493])"
--6.4247135915018693808
-info system
-info system
-print "$(fx[494])"
-9.7901169305543422894
-print "$(fy[494])"
--2.2770322629247718993
-print "$(fz[494])"
--10.427050121612325029
-info system
-info system
-print "$(fx[495])"
--0.23873716847752968206
-print "$(fy[495])"
-0.53793410983340628206
-print "$(fz[495])"
--1.3710667912568523796
-info system
-info system
-print "$(fx[496])"
--7.4745263130428822862
-print "$(fy[496])"
-2.4462899726017512947
-print "$(fz[496])"
-4.0696530887047908109
-info system
-info system
-print "$(fx[497])"
--3.8993045045072749488
-print "$(fy[497])"
-1.5316924931744129168
-print "$(fz[497])"
-0.23371568728539426907
-info system
-info system
-print "$(fx[498])"
-7.1066714851264061181
-print "$(fy[498])"
--2.2534479506972142637
-print "$(fz[498])"
-11.31945856708779985
-info system
-info system
-print "$(fx[499])"
-4.515333479933506311
-print "$(fy[499])"
--0.073763375125092650597
-print "$(fz[499])"
-1.1215293781491619818
-info system
-info system
-print "$(fx[500])"
-1.5262728145655657386
-print "$(fy[500])"
--1.3142929450971228
-print "$(fz[500])"
--0.29494009032916529423
-info system
-info system
-print "$(fx[501])"
--2.6760339709473464076
-print "$(fy[501])"
-3.6566981906513054135
-print "$(fz[501])"
-2.1752932037818046851
-info system
-info system
-print "$(fx[502])"
--4.077224384838945781
-print "$(fy[502])"
--3.8261829596599588044
-print "$(fz[502])"
-4.601133908442464282
-info system
-info system
-print "$(fx[503])"
--3.7413521344398343871
-print "$(fy[503])"
-6.3010110139769608395
-print "$(fz[503])"
--0.65953257577160295799
-info system
-info system
-print "$(fx[504])"
-12.06546615102733
-print "$(fy[504])"
--1.387326372444068312
-print "$(fz[504])"
-0.21630253953700956382
-info system
-info system
-print "$(fx[505])"
-1.2482828571138802065
-print "$(fy[505])"
-7.253987071627534533
-print "$(fz[505])"
-4.6715713875214293083
-info system
-info system
-print "$(fx[506])"
--11.78720165556148558
-print "$(fy[506])"
-7.8421614750708901198
-print "$(fz[506])"
-12.787208004765076907
-info system
-info system
-print "$(fx[507])"
-2.2839041635849488543
-print "$(fy[507])"
--2.3410865113836694107
-print "$(fz[507])"
--0.76369489611015384245
-info system
-info system
-print "$(fx[508])"
-7.1787078169813680617
-print "$(fy[508])"
--3.6848341303540537162
-print "$(fz[508])"
-5.8567325001329848533
-info system
-info system
-print "$(fx[509])"
-1.2265763231881268158
-print "$(fy[509])"
-3.5422313021307041403
-print "$(fz[509])"
--3.150923417008825389
-info system
-info system
-print "$(fx[510])"
--3.8771185617623236119
-print "$(fy[510])"
--4.6508599969050523626
-print "$(fz[510])"
--2.7135890656779753094
-info system
-info system
-print "$(fx[511])"
--2.7167239968638843273
-print "$(fy[511])"
-5.3290837411657303591
-print "$(fz[511])"
-2.7042936085316835459
-info system
-info system
-print "$(fx[512])"
-0.54352651320152167713
-print "$(fy[512])"
-2.12709907349813232
-print "$(fz[512])"
--2.7753474569725251619
-info system
-info system
-print "$(fx[513])"
-3.091597680759654132
-print "$(fy[513])"
--3.7546891319918596075
-print "$(fz[513])"
--14.690080234414757854
-info system
-info system
-print "$(fx[514])"
-14.775443779587694948
-print "$(fy[514])"
--8.32589684065276181
-print "$(fz[514])"
-8.1788391811521954367
-info system
-info system
-print "$(fx[515])"
--4.3903073497099347478
-print "$(fy[515])"
-2.286768962425959284
-print "$(fz[515])"
--3.1179410043825948051
-info system
-info system
-print "$(fx[516])"
--23.185339177912172914
-print "$(fy[516])"
-14.879359255557959685
-print "$(fz[516])"
-0.74387861311033143252
-info system
-info system
-print "$(fx[517])"
--0.40830830820380104029
-print "$(fy[517])"
--1.5446487240416553188
-print "$(fz[517])"
--8.5360935300845230955
-info system
-info system
-print "$(fx[518])"
-9.08944449215501038
-print "$(fy[518])"
-6.6982512916759198163
-print "$(fz[518])"
-17.541101704673799588
-info system
-info system
-print "$(fx[519])"
-6.4290827461696560263
-print "$(fy[519])"
--7.619460572731493464
-print "$(fz[519])"
--4.342010546208781463
-info system
-info system
-print "$(fx[520])"
--7.1142263537256056338
-print "$(fy[520])"
--0.11889817061883328764
-print "$(fz[520])"
--9.8976617610190693597
-info system
-info system
-print "$(fx[521])"
-4.3738868343034615904
-print "$(fy[521])"
--0.85906983157042526855
-print "$(fz[521])"
-4.1175627146540509926
-info system
-info system
-print "$(fx[522])"
-11.22240427410814867
-print "$(fy[522])"
-0.1381201286857191568
-print "$(fz[522])"
--1.1562297721313101739
-info system
-info system
-print "$(fx[523])"
--0.36291499972590035572
-print "$(fy[523])"
--0.76122059740714997922
-print "$(fz[523])"
-3.5455241336008636033
-info system
-info system
-print "$(fx[524])"
--6.0661188604985714079
-print "$(fy[524])"
--1.6565794139995300149
-print "$(fz[524])"
-1.77568674261448467
-info system
-info system
-print "$(fx[525])"
--12.493829574601059917
-print "$(fy[525])"
--0.075502162083866952713
-print "$(fz[525])"
--7.1369761224102017394
-info system
-info system
-print "$(fx[526])"
-3.6365548217955474541
-print "$(fy[526])"
-9.1720518875296637162
-print "$(fz[526])"
-2.9627855893375993901
-info system
-info system
-print "$(fx[527])"
--0.76380563126442579946
-print "$(fy[527])"
-0.5343788063105409103
-print "$(fz[527])"
--1.1377505633155560183
-info system
-info system
-print "$(fx[528])"
--4.4982183241563742371
-print "$(fy[528])"
--2.753791592056140658
-print "$(fz[528])"
--7.0687643649628899567
-info system
-info system
-print "$(fx[529])"
-1.3692679611197700051
-print "$(fy[529])"
--0.42616285441634155218
-print "$(fz[529])"
--1.5595298008435605208
-info system
-info system
-print "$(fx[530])"
--0.18564117830699425338
-print "$(fy[530])"
-5.941819046599807308
-print "$(fz[530])"
-9.2905668241832302101
-info system
-info system
-print "$(fx[531])"
--4.076334651967479239
-print "$(fy[531])"
--0.11035323472068328532
-print "$(fz[531])"
-0.038797940094674659983
-info system
-info system
-print "$(fx[532])"
-3.1457223118924702021
-print "$(fy[532])"
-6.2934576458731816828
-print "$(fz[532])"
-0.95560562166629337
-info system
-info system
-print "$(fx[533])"
-0.086868982981538889199
-print "$(fy[533])"
--6.9791616389130499698
-print "$(fz[533])"
--11.398749298595104662
-info system
-info system
-print "$(fx[534])"
-0.13209660273369433492
-print "$(fy[534])"
-1.1251298357514476489
-print "$(fz[534])"
-0.10700013658725843202
-info system
-info system
-print "$(fx[535])"
-0.14443195743727810232
-print "$(fy[535])"
--0.19277792405885782467
-print "$(fz[535])"
--0.86257237726054669658
-info system
-info system
-print "$(fx[536])"
--7.7885096981291885854
-print "$(fy[536])"
--4.7583785420070743299
-print "$(fz[536])"
-13.632559665191742226
-info system
-info system
-print "$(fx[537])"
-0.80945862372344845603
-print "$(fy[537])"
--0.61014153800406900618
-print "$(fz[537])"
--1.1068182318979065126
-info system
-info system
-print "$(fx[538])"
--0.18476306116344654029
-print "$(fy[538])"
-0.26021275787410119706
-print "$(fz[538])"
--4.2237467670996542424
-info system
-info system
-print "$(fx[539])"
-2.2160429163214492299
-print "$(fy[539])"
-5.4240714786307009376
-print "$(fz[539])"
-1.1388889743035317537
-info system
-info system
-print "$(fx[540])"
-0.48364480258347020136
-print "$(fy[540])"
-1.3566975859881500455
-print "$(fz[540])"
--0.45238265891052875656
-info system
-info system
-print "$(fx[541])"
-0.28789908669865393875
-print "$(fy[541])"
--0.96262291875980632305
-print "$(fz[541])"
--1.5234965977058956277
-info system
-info system
-print "$(fx[542])"
--1.9495264887570229462
-print "$(fy[542])"
--0.73442561273209694406
-print "$(fz[542])"
-0.11461209395458826776
-info system
-info system
-print "$(fx[543])"
-0.89710190480802554092
-print "$(fy[543])"
-2.4722481588683318243
-print "$(fz[543])"
--1.5440530878742413368
-info system
-info system
-print "$(fx[544])"
--0.90633596444554953564
-print "$(fy[544])"
-0.55208710644275937884
-print "$(fz[544])"
--0.91559603373153264361
-info system
-info system
-print "$(fx[545])"
--0.62432070597760924713
-print "$(fy[545])"
-2.4337072324217725594
-print "$(fz[545])"
--2.0626185866524759938
-info system
-info system
-print "$(fx[546])"
-6.646336979015366353
-print "$(fy[546])"
--12.390134583173255223
-print "$(fz[546])"
-1.8195016424764283158
-info system
-info system
-print "$(fx[547])"
-0.73681793355535241119
-print "$(fy[547])"
--0.23315434342192253858
-print "$(fz[547])"
-0.12840693029818450732
-info system
-info system
-print "$(fx[548])"
--2.9650694391129355232
-print "$(fy[548])"
--6.2672793782333666712
-print "$(fz[548])"
-9.397874884660526007
-info system
-info system
-print "$(fx[549])"
-1.6712441251381311424
-print "$(fy[549])"
-2.0926481360993989256
-print "$(fz[549])"
--1.8063352141665767192
-info system
-info system
-print "$(fx[550])"
-5.8070668438767061303
-print "$(fy[550])"
-3.8232814038611775409
-print "$(fz[550])"
-5.547834908214865024
-info system
-info system
-print "$(fx[551])"
--0.0458220251388642974
-print "$(fy[551])"
-0.59181348213712092754
-print "$(fz[551])"
-1.8449147258700560048
-info system
-info system
-print "$(fx[552])"
--4.2089747722355248527
-print "$(fy[552])"
--2.4370239418623711458
-print "$(fz[552])"
--5.5775101136693638892
-info system
-info system
-print "$(fx[553])"
--0.2862746358104563682
-print "$(fy[553])"
-2.2972207757840874542
-print "$(fz[553])"
-1.3975488331229160011
-info system
-info system
-print "$(fx[554])"
--0.066552058141895853449
-print "$(fy[554])"
-0.16287662927385515577
-print "$(fz[554])"
-0.090672399243071036268
-info system
-info system
-print "$(fx[555])"
-0.74758377164732059406
-print "$(fy[555])"
--1.0313242570181109237
-print "$(fz[555])"
-0.14821243150959834134
-info system
-info system
-print "$(fx[556])"
-4.9194044037046458229
-print "$(fy[556])"
--5.1991442650730110842
-print "$(fz[556])"
--4.7512517286107609493
-info system
-info system
-print "$(fx[557])"
--8.2818904183188291057
-print "$(fy[557])"
-13.02245671998072396
-print "$(fz[557])"
--0.029411392861168728086
-info system
-info system
-print "$(fx[558])"
--6.9514176793032182999
-print "$(fy[558])"
-7.5605039727718121867
-print "$(fz[558])"
--6.029496713667794161
-info system
-info system
-print "$(fx[559])"
-0.37899882580484089978
-print "$(fy[559])"
--6.1553155122779035224
-print "$(fz[559])"
-1.5005635308568718855
-info system
-info system
-print "$(fx[560])"
-5.8795528133150680716
-print "$(fy[560])"
--20.703360316524580753
-print "$(fz[560])"
-8.240567852789112635
-info system
-info system
-print "$(fx[561])"
--3.2339765894353553755
-print "$(fy[561])"
-0.67056066233589595171
-print "$(fz[561])"
-2.5214327359243302595
-info system
-info system
-print "$(fx[562])"
-2.2265159112099133232
-print "$(fy[562])"
--4.1204079574055025859
-print "$(fz[562])"
--0.561649414592811147
-info system
-info system
-print "$(fx[563])"
-0.45124034715525007666
-print "$(fy[563])"
-1.0421300447640624576
-print "$(fz[563])"
--0.20333966556500024381
-info system
-info system
-print "$(fx[564])"
-0.27841588308440257116
-print "$(fy[564])"
--5.6974555546364662462
-print "$(fz[564])"
--0.49181151839101233669
-info system
-info system
-print "$(fx[565])"
--1.2680571700596052764
-print "$(fy[565])"
-5.014479045010248548
-print "$(fz[565])"
-1.4519608504173042718
-info system
-info system
-print "$(fx[566])"
-3.2875426894126800192
-print "$(fy[566])"
-0.10473652936557095727
-print "$(fz[566])"
-0.97748231874816282616
-info system
-info system
-print "$(fx[567])"
--2.374510510815377895
-print "$(fy[567])"
-3.1824674473528418162
-print "$(fz[567])"
-0.23515683120597855038
-info system
-info system
-print "$(fx[568])"
-10.118548309413057495
-print "$(fy[568])"
-1.0701957152386036842
-print "$(fz[568])"
--3.3566612047263166829
-info system
-info system
-print "$(fx[569])"
-4.1605282952271736008
-print "$(fy[569])"
-1.0351251184363849944
-print "$(fz[569])"
--2.8203317609352653861
-info system
-info system
-print "$(fx[570])"
--1.7968081284672232645
-print "$(fy[570])"
--2.0777962701031968962
-print "$(fz[570])"
-2.2449638465437420365
-info system
-info system
-print "$(fx[571])"
-3.7281998207363553632
-print "$(fy[571])"
--0.083618355020714019155
-print "$(fz[571])"
--2.0909285790902178981
-info system
-info system
-print "$(fx[572])"
--9.8186506141757323718
-print "$(fy[572])"
-4.6463212991806663865
-print "$(fz[572])"
--2.6033166994795742255
-info system
-info system
-print "$(fx[573])"
--8.7907969089326876144
-print "$(fy[573])"
-19.468586294041362095
-print "$(fz[573])"
-6.7934983331242193572
-info system
-info system
-print "$(fx[574])"
--13.863189344966270866
-print "$(fy[574])"
--2.7489218305929474795
-print "$(fz[574])"
-2.8373149934121015825
-info system
-info system
-print "$(fx[575])"
-4.7974948070551182155
-print "$(fy[575])"
-0.12580773112048815321
-print "$(fz[575])"
-1.093977745765021492
-info system
-info system
-print "$(fx[576])"
-5.8165660722003735827
-print "$(fy[576])"
-5.7077095330666871575
-print "$(fz[576])"
-2.1508348296756478746
-info system
-info system
-print "$(fx[577])"
-4.0582070687622948668
-print "$(fy[577])"
--4.6138483389496007803
-print "$(fz[577])"
--8.5243977833449005033
-info system
-info system
-print "$(fx[578])"
-0.91070623024237473686
-print "$(fy[578])"
--2.936962793501434188
-print "$(fz[578])"
-0.72586003490766559665
-info system
-info system
-print "$(fx[579])"
-2.2380182394847976113
-print "$(fy[579])"
--0.84626324578327949411
-print "$(fz[579])"
-0.027385396480836717015
-info system
-info system
-print "$(fx[580])"
-3.3768055467962874161
-print "$(fy[580])"
--2.7260198125555410442
-print "$(fz[580])"
-8.2418484459620859894
-info system
-info system
-print "$(fx[581])"
-0.087368601576674781439
-print "$(fy[581])"
--11.704650259528451173
-print "$(fz[581])"
--2.8539310868827620915
-info system
-info system
-print "$(fx[582])"
--3.1913136585414139113
-print "$(fy[582])"
-5.07500960764199327
-print "$(fz[582])"
--7.2071292343293924532
-info system
-info system
-print "$(fx[583])"
-1.3005775991677377412
-print "$(fy[583])"
--2.5745474690015344166
-print "$(fz[583])"
--1.3542296271294231857
-info system
-info system
-print "$(fx[584])"
-13.779906311602053037
-print "$(fy[584])"
--11.547483900111721766
-print "$(fz[584])"
-5.1123843406688722624
-info system
-info system
-print "$(fx[585])"
-0.44595495084376823858
-print "$(fy[585])"
--3.6926645836960192426
-print "$(fz[585])"
-2.0588243989270726964
-info system
-info system
-print "$(fx[586])"
--7.0114800193843755949
-print "$(fy[586])"
-23.162387303420342022
-print "$(fz[586])"
--1.7420664824841936014
-info system
-info system
-print "$(fx[587])"
--1.5650474878012126112
-print "$(fy[587])"
--4.1985728090884038011
-print "$(fz[587])"
-0.72950248432755449013
-info system
-info system
-print "$(fx[588])"
--1.9398232356119109454
-print "$(fy[588])"
--6.301761254709195903
-print "$(fz[588])"
--4.6303833713967446073
-info system
-info system
-print "$(fx[589])"
--6.2831739317744830231
-print "$(fy[589])"
-5.7972569683255770201
-print "$(fz[589])"
-1.2363030462596922288
-info system
-info system
-print "$(fx[590])"
-2.0642744457583677153
-print "$(fy[590])"
--1.7095446282004984617
-print "$(fz[590])"
--7.4267716938875043553
-info system
-info system
-print "$(fx[591])"
--2.1623122369989453695
-print "$(fy[591])"
-3.8019219848849807875
-print "$(fz[591])"
-1.555552477924250887
-info system
-info system
-print "$(fx[592])"
-13.272338221060106633
-print "$(fy[592])"
-7.9867324286888106144
-print "$(fz[592])"
-5.4807387058380259148
-info system
-info system
-print "$(fx[593])"
--4.2229414103719191687
-print "$(fy[593])"
--2.9163516238436262284
-print "$(fz[593])"
--6.7460108293838088045
-info system
-info system
-print "$(fx[594])"
-0.045555069047137353166
-print "$(fy[594])"
-1.0564742541087790428
-print "$(fz[594])"
-3.2393161381473887239
-info system
-info system
-print "$(fx[595])"
-0.64369977535816624847
-print "$(fy[595])"
-0.87851128168484726721
-print "$(fz[595])"
-1.3878322683853405728
-info system
-info system
-print "$(fx[596])"
-1.2830605672633270675
-print "$(fy[596])"
-5.5019870088811089204
-print "$(fz[596])"
-3.1880527355001753165
-info system
-info system
-print "$(fx[597])"
-2.9096327141139481931
-print "$(fy[597])"
--1.3655487695261452341
-print "$(fz[597])"
-1.4344812231266925728
-info system
-info system
-print "$(fx[598])"
--1.9615498349397175737
-print "$(fy[598])"
-1.5367432016677327056
-print "$(fz[598])"
-1.0308516562141789574
-info system
-info system
-print "$(fx[599])"
--12.040289563226380665
-print "$(fy[599])"
--6.7679139585056260486
-print "$(fz[599])"
-2.803177306340908892
-info system
-info system
-print "$(fx[600])"
--3.5299070018032399076
-print "$(fy[600])"
--1.1588068675314358025
-print "$(fz[600])"
--2.1523361717769118329
-info system
-info system
-print "$(fx[601])"
--5.604552737277915142
-print "$(fy[601])"
--7.6358145455817671987
-print "$(fz[601])"
--3.0770669576744618112
-info system
-info system
-print "$(fx[602])"
--0.79310282408182519731
-print "$(fy[602])"
-2.4849906184788088659
-print "$(fz[602])"
-2.0659339515310208846
-info system
-info system
-print "$(fx[603])"
-3.528186567033299692
-print "$(fy[603])"
--3.7174710109601525332
-print "$(fz[603])"
--3.4672646045339110543
-info system
-info system
-print "$(fx[604])"
-3.178434015276796476
-print "$(fy[604])"
-1.5073247675207739338
-print "$(fz[604])"
--5.2786425058075847616
-info system
-info system
-print "$(fx[605])"
--0.51982603439558006109
-print "$(fy[605])"
--1.2856173264171266712
-print "$(fz[605])"
-8.0717233341961858173
-info system
-info system
-print "$(fx[606])"
--2.7260646289087873129
-print "$(fy[606])"
-4.8737543466071171494
-print "$(fz[606])"
-0.3271438454326172085
-info system
-info system
-print "$(fx[607])"
--0.96404715517294803373
-print "$(fy[607])"
-0.10664889508297213661
-print "$(fz[607])"
--1.2949309906046138074
-info system
-info system
-print "$(fx[608])"
-3.7033956043894491472
-print "$(fy[608])"
--4.1372895102083822039
-print "$(fz[608])"
-1.5048764123535280923
-info system
-info system
-print "$(fx[609])"
-0.83649403746855266473
-print "$(fy[609])"
--0.36509403121472661091
-print "$(fz[609])"
--1.856850610931458645
-info system
-info system
-print "$(fx[610])"
-0.982523016693077067
-print "$(fy[610])"
--1.1756834400289242204
-print "$(fz[610])"
-0.88166736841959314486
-info system
-info system
-print "$(fx[611])"
--2.4087558960769461791
-print "$(fy[611])"
-4.1105190130127278181
-print "$(fz[611])"
-0.57009973166502991848
-info system
-info system
-print "$(fx[612])"
--0.028732333086225914087
-print "$(fy[612])"
-0.39157502668057297956
-print "$(fz[612])"
-0.68919787007284472047
-info system
-info system
-print "$(fx[613])"
-0.12937100407118617973
-print "$(fy[613])"
--1.7971412014183953954
-print "$(fz[613])"
--1.1989900006151912315
-info system
-info system
-print "$(fx[614])"
-0.23286053832691139265
-print "$(fy[614])"
-0.51846943375788490105
-print "$(fz[614])"
--0.1871074433403223658
-info system
-info system
-print "$(fx[615])"
--0.63633000230439251688
-print "$(fy[615])"
-0.58747372809400921767
-print "$(fz[615])"
-0.65983594737050788037
-info system
-info system
-print "$(fx[616])"
-4.6823577317855722413
-print "$(fy[616])"
-1.3587126504910524982
-print "$(fz[616])"
-6.5341509573591514126
-info system
-info system
-print "$(fx[617])"
-0.58673618214153111516
-print "$(fy[617])"
-6.1161236686657769468
-print "$(fz[617])"
--6.3135372115274615012
-info system
-info system
-print "$(fx[618])"
-2.7885720681109393837
-print "$(fy[618])"
--0.46865501969642686664
-print "$(fz[618])"
--6.5467125117564650694
-info system
-info system
-print "$(fx[619])"
-1.103546073674105843
-print "$(fy[619])"
--0.16812498671096948177
-print "$(fz[619])"
--1.804755814478785636
-info system
-info system
-print "$(fx[620])"
--4.3939757535972150393
-print "$(fy[620])"
-11.37071279890990283
-print "$(fz[620])"
-0.44485033860938411054
-info system
-info system
-print "$(fx[621])"
--1.533958419673193907
-print "$(fy[621])"
-2.4379025996437371226
-print "$(fz[621])"
--4.2671813741369719608
-info system
-info system
-print "$(fx[622])"
--9.073422984950731518
-print "$(fy[622])"
--9.381391219534540582
-print "$(fz[622])"
-1.7837562380550220364
-info system
-info system
-print "$(fx[623])"
--3.863215334893300934
-print "$(fy[623])"
--0.78507497634459744162
-print "$(fz[623])"
--1.5928808222195740552
-info system
-info system
-print "$(fx[624])"
--3.5501828868894862445
-print "$(fy[624])"
-9.5762563759334007329
-print "$(fz[624])"
-3.5447734567818693918
-info system
-info system
-print "$(fx[625])"
-0.063868513452265185393
-print "$(fy[625])"
--0.429215485210967862
-print "$(fz[625])"
--0.092533565387012295389
-info system
-info system
-print "$(fx[626])"
-1.1797659764866754717
-print "$(fy[626])"
--0.48018177857211730153
-print "$(fz[626])"
--3.1685691402022468921
-info system
-info system
-print "$(fx[627])"
--0.44753688517124246005
-print "$(fy[627])"
--1.1073245393230004563
-print "$(fz[627])"
-0.50149407170968807179
-info system
-info system
-print "$(fx[628])"
-8.1261781036662128486
-print "$(fy[628])"
--0.45451473709465478601
-print "$(fz[628])"
-0.63492757069034666539
-info system
-info system
-print "$(fx[629])"
--1.6524729070500407957
-print "$(fy[629])"
-0.13926664198708954556
-print "$(fz[629])"
--5.2686812119935488852
-info system
-info system
-print "$(fx[630])"
-8.5878992904847226697
-print "$(fy[630])"
-24.839463185635377585
-print "$(fz[630])"
-13.137531939717804974
-info system
-info system
-print "$(fx[631])"
-5.0675917688029628039
-print "$(fy[631])"
--18.107006906690497061
-print "$(fz[631])"
--11.959209727907389009
-info system
-info system
-print "$(fx[632])"
-2.6844088407471051738
-print "$(fy[632])"
--9.9839405279109669777
-print "$(fz[632])"
--0.044406181820700385554
-info system
-info system
-print "$(fx[633])"
-1.1652238514561368277
-print "$(fy[633])"
--1.9509485616909612027
-print "$(fz[633])"
-1.618193791840843998
-info system
-info system
-print "$(fx[634])"
--9.3926985413479791021
-print "$(fy[634])"
--0.90947189660361638097
-print "$(fz[634])"
--0.9381568450261794645
-info system
-info system
-print "$(fx[635])"
--5.0499688804090006045
-print "$(fy[635])"
-0.13808070084923024234
-print "$(fz[635])"
-3.075765626065912528
-info system
-info system
-print "$(fx[636])"
--0.95517617575036872779
-print "$(fy[636])"
--0.40384951877829633471
-print "$(fz[636])"
--0.11240731237241442797
-info system
-info system
-print "$(fx[637])"
-3.318710898270194054
-print "$(fy[637])"
--3.2912140854297122772
-print "$(fz[637])"
-2.1135746547724183486
-info system
-info system
-print "$(fx[638])"
--0.27058049798125244356
-print "$(fy[638])"
--1.61602339924991667
-print "$(fz[638])"
-1.2764553960127749122
-info system
-info system
-print "$(fx[639])"
-7.2204721280498160851
-print "$(fy[639])"
--4.0551185638662703425
-print "$(fz[639])"
-0.61678129223515865132
-info system
-info system
-print "$(fx[640])"
--0.97969846377987290786
-print "$(fy[640])"
-2.4383083310773971952
-print "$(fz[640])"
--1.342496374061457054
-info system
-info system
-print "$(fx[641])"
--0.10235742773946474027
-print "$(fy[641])"
--1.0155752980784158446
-print "$(fz[641])"
--1.476758416527072848
-info system
-info system
-print "$(fx[642])"
-12.561770474334322145
-print "$(fy[642])"
-4.3711941492064063652
-print "$(fz[642])"
-8.9280477248374694454
-info system
-info system
-print "$(fx[643])"
-2.9650399292639790794
-print "$(fy[643])"
--0.72343134561073918487
-print "$(fz[643])"
--5.2323159629722928443
-info system
-info system
-print "$(fx[644])"
-0.80429005340736658969
-print "$(fy[644])"
--0.65751782417392046209
-print "$(fz[644])"
-2.0259955703108829539
-info system
-info system
-print "$(fx[645])"
--6.2661069833078961722
-print "$(fy[645])"
-5.0550354788443412346
-print "$(fz[645])"
-4.5636368911843891993
-info system
-info system
-print "$(fx[646])"
--6.4836079225529736902
-print "$(fy[646])"
--6.0873046614024124423
-print "$(fz[646])"
-5.2853579555620946451
-info system
-info system
-print "$(fx[647])"
--27.378401050055842347
-print "$(fy[647])"
--15.092950462366102826
-print "$(fz[647])"
--11.71365571216150947
-info system
-info system
-print "$(fx[648])"
--10.342566173195104184
-print "$(fy[648])"
--4.3375210627890350423
-print "$(fz[648])"
-19.644208846815740088
-info system
-info system
-print "$(fx[649])"
-11.461495405768292954
-print "$(fy[649])"
-1.5588142572584680057
-print "$(fz[649])"
--12.987575444161933547
-info system
-info system
-print "$(fx[650])"
-1.0533454292345376668
-print "$(fy[650])"
-1.5035997871720776509
-print "$(fz[650])"
--2.91706126807314714
-info system
-info system
-print "$(fx[651])"
-33.092805490862502893
-print "$(fy[651])"
-6.6165505154878596628
-print "$(fz[651])"
--31.515814252895413716
-info system
-info system
-print "$(fx[652])"
--8.5934428167680216859
-print "$(fy[652])"
-5.9782082908540212784
-print "$(fz[652])"
-19.641777879415077024
-info system
-info system
-print "$(fx[653])"
--7.5325015007503939302
-print "$(fy[653])"
-1.123446074342900225
-print "$(fz[653])"
-10.053824389212856261
-info system
-info system
-print "$(fx[654])"
-0.89244349644080145367
-print "$(fy[654])"
-0.59113385974220045149
-print "$(fz[654])"
--10.006724683161122513
-info system
-info system
-print "$(fx[655])"
--8.0700278518227364088
-print "$(fy[655])"
-0.40976409212327935538
-print "$(fz[655])"
--2.558615102383644313
-info system
-info system
-print "$(fx[656])"
-21.535386641196730295
-print "$(fy[656])"
-12.149186226985209558
-print "$(fz[656])"
-8.4736014786407185539
-info system
-info system
-print "$(fx[657])"
-1.9985752636619387168
-print "$(fy[657])"
-2.6512239056855899655
-print "$(fz[657])"
--2.3481052291839334956
-info system
-info system
-print "$(fx[658])"
-3.0335510075747871284
-print "$(fy[658])"
--1.3995563239907327091
-print "$(fz[658])"
--2.2613490014849726428
-info system
-info system
-print "$(fx[659])"
--0.71662789352720501768
-print "$(fy[659])"
--0.31030471333428205627
-print "$(fz[659])"
-0.14283458410113572534
-info system
-info system
-print "$(fx[660])"
--14.479302063147075685
-print "$(fy[660])"
-3.318377637527765156
-print "$(fz[660])"
--5.1165499336347126658
-info system
-info system
-print "$(fx[661])"
-2.1684568894684130846
-print "$(fy[661])"
-2.4621198474858045913
-print "$(fz[661])"
--0.89698522844316330715
-info system
-info system
-print "$(fx[662])"
--2.8397281463323760242
-print "$(fy[662])"
-1.1327939252185077468
-print "$(fz[662])"
--2.0200587343042504251
-info system
-info system
-print "$(fx[663])"
--3.2537640912253626979
-print "$(fy[663])"
--8.8363205586397182145
-print "$(fz[663])"
-11.510536032990641431
-info system
-info system
-print "$(fx[664])"
--1.621362889337175206
-print "$(fy[664])"
--2.7631328121619533889
-print "$(fz[664])"
-0.63387430256684207386
-info system
-info system
-print "$(fx[665])"
-2.048662591913330111
-print "$(fy[665])"
--9.1578515801971942523
-print "$(fz[665])"
-1.1901717671048528402
-info system
-info system
-print "$(fx[666])"
--2.0145646377489532242
-print "$(fy[666])"
--4.0309448351998105053
-print "$(fz[666])"
-6.9072884793119584401
-info system
-info system
-print "$(fx[667])"
--10.459972920908253258
-print "$(fy[667])"
-7.6061546710485723466
-print "$(fz[667])"
-0.70276395757917764495
-info system
-info system
-print "$(fx[668])"
--0.18868567232805821821
-print "$(fy[668])"
--0.54335927665808547715
-print "$(fz[668])"
-0.16875987449095969373
-info system
-info system
-print "$(fx[669])"
-3.836772027819289832
-print "$(fy[669])"
--8.22445948062061305
-print "$(fz[669])"
--3.0164346708949394404
-info system
-info system
-print "$(fx[670])"
-0.37820327291224120625
-print "$(fy[670])"
-0.89189583633702584908
-print "$(fz[670])"
--0.88940850860546816214
-info system
-info system
-print "$(fx[671])"
-0.91649134907912421788
-print "$(fy[671])"
-0.70255928646983334396
-print "$(fz[671])"
-6.650689408679564707
-info system
-info system
-print "$(fx[672])"
-0.21529903503129568798
-print "$(fy[672])"
-2.7400547170916986772
-print "$(fz[672])"
-1.7849823424653470383
-info system
-info system
-print "$(fx[673])"
-0.077900994431194206524
-print "$(fy[673])"
-1.0018915953684612852
-print "$(fz[673])"
-0.67212562899176853115
-info system
-info system
-print "$(fx[674])"
-1.6502324317462075953
-print "$(fy[674])"
--0.51671706842871811816
-print "$(fz[674])"
-0.030079750914483206758
-info system
-info system
-print "$(fx[675])"
-5.8526123689470548328
-print "$(fy[675])"
-9.389788523705432155
-print "$(fz[675])"
--9.1678096331235732208
-info system
-info system
-print "$(fx[676])"
--4.0596111799387424313
-print "$(fy[676])"
--2.633147918189679082
-print "$(fz[676])"
-0.94265767260788824178
-info system
-info system
-print "$(fx[677])"
-12.480136135171836287
-print "$(fy[677])"
-8.2234125229151899816
-print "$(fz[677])"
--1.8462415051684222256
-info system
-info system
-print "$(fx[678])"
--2.7952926286201624784
-print "$(fy[678])"
--0.80183887478156368189
-print "$(fz[678])"
--0.48675203044345466408
-info system
-info system
-print "$(fx[679])"
-10.224070953708197962
-print "$(fy[679])"
--1.2423266012126592539
-print "$(fz[679])"
--10.414408327483258176
-info system
-info system
-print "$(fx[680])"
--3.3950926781716983527
-print "$(fy[680])"
--1.1037904759496215412
-print "$(fz[680])"
--0.76410221289698920799
-info system
-info system
-print "$(fx[681])"
--2.9011038478268900143
-print "$(fy[681])"
--6.880969062783806045
-print "$(fz[681])"
-5.3625037966807935774
-info system
-info system
-print "$(fx[682])"
-1.0089341774160129894
-print "$(fy[682])"
-4.8481265772335051523
-print "$(fz[682])"
-3.2372648232604368523
-info system
-info system
-print "$(fx[683])"
-0.93656279154075416926
-print "$(fy[683])"
-0.82501787840333773438
-print "$(fz[683])"
-1.8876230799946913663
-info system
-info system
-print "$(fx[684])"
--14.38763487003824082
-print "$(fy[684])"
--13.084079999215447287
-print "$(fz[684])"
--11.841633069796504429
-info system
-info system
-print "$(fx[685])"
--3.1850994908321608179
-print "$(fy[685])"
-5.5760587884334906761
-print "$(fz[685])"
-0.46485827581191924152
-info system
-info system
-print "$(fx[686])"
--0.49926145950229067205
-print "$(fy[686])"
--2.8056889790937020734
-print "$(fz[686])"
-2.9996805869149296697
-info system
-info system
-print "$(fx[687])"
-3.6765034258196482853
-print "$(fy[687])"
-4.5546564413600645338
-print "$(fz[687])"
--1.1114238553075428406
-info system
-info system
-print "$(fx[688])"
-1.5504554801171983591
-print "$(fy[688])"
--2.5972864710990180015
-print "$(fz[688])"
-3.1221708490591302265
-info system
-info system
-print "$(fx[689])"
-0.2203122670197036892
-print "$(fy[689])"
--11.501285381724851931
-print "$(fz[689])"
-9.8498541606865686049
-info system
-info system
-print "$(fx[690])"
--6.0321503651268741919
-print "$(fy[690])"
--4.6910890787285186576
-print "$(fz[690])"
--5.1493297423374873034
-info system
-info system
-print "$(fx[691])"
-14.923942282501419854
-print "$(fy[691])"
-23.982416974558915967
-print "$(fz[691])"
-4.5022381174664358738
-info system
-info system
-print "$(fx[692])"
--0.68588239064211420359
-print "$(fy[692])"
--1.545421639185017515
-print "$(fz[692])"
--2.7578854282807192533
-info system
-info system
-print "$(fx[693])"
--10.333105518939674994
-print "$(fy[693])"
--1.764478457426434943
-print "$(fz[693])"
--5.4798711962219570637
-info system
-info system
-print "$(fx[694])"
-1.1040287074802841438
-print "$(fy[694])"
-1.9249247058990031078
-print "$(fz[694])"
--0.38151974482226558294
-info system
-info system
-print "$(fx[695])"
--3.2203946946423798181
-print "$(fy[695])"
--0.74001276518254366366
-print "$(fz[695])"
--2.2796862829825075281
-info system
-info system
-print "$(fx[696])"
-4.2149159921723828859
-print "$(fy[696])"
--6.409573430970212371
-print "$(fz[696])"
-2.3665533477113971372
-info system
-info system
-print "$(fx[697])"
-15.320495026049362863
-print "$(fy[697])"
--1.3212886469235929354
-print "$(fz[697])"
-4.9942779331124311781
-info system
-info system
-print "$(fx[698])"
--3.1895031626786964907
-print "$(fy[698])"
--0.56330254995451023436
-print "$(fz[698])"
-1.3343432637857144396
-info system
-info system
-print "$(fx[699])"
--0.61644190539862442346
-print "$(fy[699])"
--7.6435306509548155418
-print "$(fz[699])"
-5.6058271383431401702
-info system
-info system
-print "$(fx[700])"
-1.1263906136042294293
-print "$(fy[700])"
-0.78313870603747004484
-print "$(fz[700])"
--0.87107245251826637134
-info system
-info system
-print "$(fx[701])"
-0.16963356768486481663
-print "$(fy[701])"
-5.6065125228991616879
-print "$(fz[701])"
--2.305669239824040595
-info system
-info system
-print "$(fx[702])"
--0.43744968496914055089
-print "$(fy[702])"
-0.87836693350963157556
-print "$(fz[702])"
-0.47824978222829839236
-info system
-info system
-print "$(fx[703])"
-0.82632266991478886542
-print "$(fy[703])"
--0.80962959976189252664
-print "$(fz[703])"
--0.13208279485112545126
-info system
-info system
-print "$(fx[704])"
-0.14583757687986520502
-print "$(fy[704])"
-2.1560616291384877563
-print "$(fz[704])"
--1.4555564949522419305
-info system
-info system
-print "$(fx[705])"
-1.1799822946089197906
-print "$(fy[705])"
--1.7872628244325976521
-print "$(fz[705])"
--5.4794748009494629315
-info system
-info system
-print "$(fx[706])"
--5.2647434063037668039
-print "$(fy[706])"
--2.98290566269848334
-print "$(fz[706])"
-6.0841167297514155976
-info system
-info system
-print "$(fx[707])"
-0.87434347886263097394
-print "$(fy[707])"
--3.4497288562008772139
-print "$(fz[707])"
-3.1189586640003614804
-info system
-info system
-print "$(fx[708])"
--0.98658267150975553772
-print "$(fy[708])"
-1.1996585679606805996
-print "$(fz[708])"
-0.98383992685565802017
-info system
-info system
-print "$(fx[709])"
-7.4466092921157116535
-print "$(fy[709])"
--4.1654147608111484757
-print "$(fz[709])"
-4.8672089699977867383
-info system
-info system
-print "$(fx[710])"
--0.59928374872284206898
-print "$(fy[710])"
-4.858799864567732385
-print "$(fz[710])"
--3.1643102280047581409
-info system
-info system
-print "$(fx[711])"
--2.8372555319117185313
-print "$(fy[711])"
--2.9810859523661203951
-print "$(fz[711])"
--2.5497393465088928899
-info system
-info system
-print "$(fx[712])"
-0.20992891734989693742
-print "$(fy[712])"
-1.1978081933550743798
-print "$(fz[712])"
--0.10463217197986066087
-info system
-info system
-print "$(fx[713])"
--3.3217650816795711854
-print "$(fy[713])"
--0.94640290093686929573
-print "$(fz[713])"
-1.6793270155584090197
-info system
-info system
-print "$(fx[714])"
--5.2703841986487702798
-print "$(fy[714])"
--6.2203248195365956619
-print "$(fz[714])"
-3.2691701583544654497
-info system
-info system
-print "$(fx[715])"
-3.6473111941293026028
-print "$(fy[715])"
-10.743625069026942143
-print "$(fz[715])"
--14.758499014381975201
-info system
-info system
-print "$(fx[716])"
--0.3943484692571715966
-print "$(fy[716])"
-0.43137783337694191044
-print "$(fz[716])"
-0.68194773938445774064
-info system
-info system
-print "$(fx[717])"
-0.58498167906518538928
-print "$(fy[717])"
--1.8711070914625975714
-print "$(fz[717])"
-3.5663793937398313716
-info system
-info system
-print "$(fx[718])"
--1.0386136093595836893
-print "$(fy[718])"
--1.4803493124326092545
-print "$(fz[718])"
--0.39086138656649016543
-info system
-info system
-print "$(fx[719])"
--0.8966146178631895225
-print "$(fy[719])"
--7.1756660494435902109
-print "$(fz[719])"
--9.5268411127034742236
-info system
-info system
-print "$(fx[720])"
--2.217561887405612886
-print "$(fy[720])"
-10.786399553254815586
-print "$(fz[720])"
-11.048091713672935299
-info system
-info system
-print "$(fx[721])"
-0.089581939067703758584
-print "$(fy[721])"
-16.333164257077019244
-print "$(fz[721])"
-13.669847830918067544
-info system
-info system
-print "$(fx[722])"
--2.8137205496247585934
-print "$(fy[722])"
--1.4765461059412881006
-print "$(fz[722])"
--1.1529206911512828171
-info system
-info system
-print "$(fx[723])"
-0.57000728422645363658
-print "$(fy[723])"
--9.9171694101317786618
-print "$(fz[723])"
--31.729459359591412948
-info system
-info system
-print "$(fx[724])"
--2.4567965851974666869
-print "$(fy[724])"
--2.7120023328984257383
-print "$(fz[724])"
-3.6502050271163288819
-info system
-info system
-print "$(fx[725])"
-1.3374700343666876545
-print "$(fy[725])"
-12.486117692524963729
-print "$(fz[725])"
-1.2048485019175647626
-info system
-info system
-print "$(fx[726])"
--1.3596693299411741762
-print "$(fy[726])"
--1.1805710568321945431
-print "$(fz[726])"
--2.3046360797632221562
-info system
-info system
-print "$(fx[727])"
--1.5648738151999286305
-print "$(fy[727])"
--4.4092827906178913011
-print "$(fz[727])"
--0.61490509165020890148
-info system
-info system
-print "$(fx[728])"
--0.48595571870964215933
-print "$(fy[728])"
--9.6099742791266713482
-print "$(fz[728])"
-4.1304496056634105727
-info system
-info system
-print "$(fx[729])"
-1.4388106029850418199
-print "$(fy[729])"
-4.0170084501794525167
-print "$(fz[729])"
-0.16669279671097769757
-info system
-info system
-print "$(fx[730])"
-1.7181932300897313493
-print "$(fy[730])"
-5.460648486625871989
-print "$(fz[730])"
--4.8590292821374170273
-info system
-info system
-print "$(fx[731])"
--0.69724120148874335623
-print "$(fy[731])"
--0.28008111557961939964
-print "$(fz[731])"
-2.2544009495491539319
-info system
-info system
-print "$(fx[732])"
--2.100183031953066326
-print "$(fy[732])"
--0.53130774361997135102
-print "$(fz[732])"
-0.49215274366529965233
-info system
-info system
-print "$(fx[733])"
--1.5123615433786143925
-print "$(fy[733])"
--1.4136844059287483333
-print "$(fz[733])"
-0.99387081251620013056
-info system
-info system
-print "$(fx[734])"
-2.8352953180548827739
-print "$(fy[734])"
-0.71602216251549144488
-print "$(fz[734])"
-3.1768002412610232277
-info system
-info system
-print "$(fx[735])"
-1.1247753023292790253
-print "$(fy[735])"
--1.2011677591848486379
-print "$(fz[735])"
-5.2712287726739228688
-info system
-info system
-print "$(fx[736])"
-1.2995057943408656609
-print "$(fy[736])"
--0.41511663407765664324
-print "$(fz[736])"
--1.2048897430652474316
-info system
-info system
-print "$(fx[737])"
-0.58171438553596754861
-print "$(fy[737])"
--0.68470895064977144173
-print "$(fz[737])"
-0.36108434314739429327
-info system
-info system
-print "$(fx[738])"
--10.990807471378673199
-print "$(fy[738])"
-3.7633917023922673906
-print "$(fz[738])"
-5.3785141844931159127
-info system
-info system
-print "$(fx[739])"
-3.0060661835882207527
-print "$(fy[739])"
-9.4748418953789368402
-print "$(fz[739])"
--1.4395015943159643612
-info system
-info system
-print "$(fx[740])"
-0.39744769662872714289
-print "$(fy[740])"
--5.7566253038853734125
-print "$(fz[740])"
--3.5573781876450478734
-info system
-info system
-print "$(fx[741])"
-13.813632484375235165
-print "$(fy[741])"
-2.4564173584949986484
-print "$(fz[741])"
--20.328831728613650398
-info system
-info system
-print "$(fx[742])"
--1.2604439679953400866
-print "$(fy[742])"
--2.7423031284424528309
-print "$(fz[742])"
--0.11131618457056230431
-info system
-info system
-print "$(fx[743])"
--4.6742362183855190594
-print "$(fy[743])"
-3.9597726602525180617
-print "$(fz[743])"
-6.4570216857902371643
-info system
-info system
-print "$(fx[744])"
--6.5031610075994175091
-print "$(fy[744])"
-8.3655984766467010871
-print "$(fz[744])"
--0.12071460115665892665
-info system
-info system
-print "$(fx[745])"
-3.5949454849018449565
-print "$(fy[745])"
-3.1656760239325363315
-print "$(fz[745])"
--2.3570592838310768791
-info system
-info system
-print "$(fx[746])"
--1.6857688479758732303
-print "$(fy[746])"
--6.7970475658136724206
-print "$(fz[746])"
-3.7513503954324933787
-info system
-info system
-print "$(fx[747])"
--1.650289521437484197
-print "$(fy[747])"
--8.3158948067846605312
-print "$(fz[747])"
-14.816222187374403774
-info system
-info system
-print "$(fx[748])"
--0.99155240543850697854
-print "$(fy[748])"
-4.3982992875839430624
-print "$(fz[748])"
--7.3990882514739064746
-info system
-info system
-print "$(fx[749])"
--2.9086802178688517806
-print "$(fy[749])"
-2.9498721909760505788
-print "$(fz[749])"
-2.631593585327716589
-info system
-info system
-print "$(fx[750])"
-8.4764187808681406011
-print "$(fy[750])"
--12.280528119810993459
-print "$(fz[750])"
-23.709225623637902203
-info system
-info system
-print "$(fx[751])"
--3.6902928209009306926
-print "$(fy[751])"
--0.72998137946136876231
-print "$(fz[751])"
--1.8408570259761694032
-info system
-info system
-print "$(fx[752])"
--7.0132239372954190415
-print "$(fy[752])"
-3.4194495574399219606
-print "$(fz[752])"
--9.5435527817023722008
-info system
-info system
-print "$(fx[753])"
-18.610166198598253828
-print "$(fy[753])"
-7.9208300402688216479
-print "$(fz[753])"
--1.6240323920028489901
-info system
-info system
-print "$(fx[754])"
--2.7536765212236442579
-print "$(fy[754])"
-0.34540475645240076297
-print "$(fz[754])"
--3.6898217749448898317
-info system
-info system
-print "$(fx[755])"
-2.0445566717414376257
-print "$(fy[755])"
-0.78126334529299901188
-print "$(fz[755])"
-2.6287771130598072133
-info system
-info system
-print "$(fx[756])"
--8.7508216903838160761
-print "$(fy[756])"
--7.141183515525479919
-print "$(fz[756])"
-8.9135668827873359987
-info system
-info system
-print "$(fx[757])"
--4.0097999827811712237
-print "$(fy[757])"
-3.2554590659965967347
-print "$(fz[757])"
-0.81960026382331974126
-info system
-info system
-print "$(fx[758])"
-3.2890712540562279109
-print "$(fy[758])"
--13.4139226375547711
-print "$(fz[758])"
-3.0624084616318665297
-info system
-info system
-print "$(fx[759])"
--1.770965736958220349
-print "$(fy[759])"
-2.7064774941907137062
-print "$(fz[759])"
--4.3976483084368505061
-info system
-info system
-print "$(fx[760])"
-4.0498180976951188015
-print "$(fy[760])"
-2.9806005102192418832
-print "$(fz[760])"
--4.9477653648412145415
-info system
-info system
-print "$(fx[761])"
-8.8726036984398319873
-print "$(fy[761])"
-9.703740170749117766
-print "$(fz[761])"
-7.3325883034261929438
-info system
-info system
-print "$(fx[762])"
--7.4385373562726906371
-print "$(fy[762])"
--3.3338363339097285554
-print "$(fz[762])"
--2.7639433702431035478
-info system
-info system
-print "$(fx[763])"
-0.3774060775615024621
-print "$(fy[763])"
-1.2018708472684740407
-print "$(fz[763])"
--4.9325024694457413332
-info system
-info system
-print "$(fx[764])"
--0.94445345720974493986
-print "$(fy[764])"
--1.8605023929341135691
-print "$(fz[764])"
--0.7986819749551805625
-info system
-info system
-print "$(fx[765])"
-1.8716141711615374987
-print "$(fy[765])"
--0.90265027955032217655
-print "$(fz[765])"
-4.3992194933279105129
-info system
-info system
-print "$(fx[766])"
--3.6987723077065197685
-print "$(fy[766])"
-1.1843177897517240815
-print "$(fz[766])"
--3.4440254497472855277
-info system
-info system
-print "$(fx[767])"
-5.0428802432697645841
-print "$(fy[767])"
--0.46149428687221094592
-print "$(fz[767])"
--5.265460076163437364
-info system
-info system
-print "$(fx[768])"
--1.5505460103815031925
-print "$(fy[768])"
-0.036461424033964684455
-print "$(fz[768])"
--3.5497819309639955243
-info system
-info system
-print "$(fx[769])"
--0.30901727435070103223
-print "$(fy[769])"
-1.1764748057014111637
-print "$(fz[769])"
--1.4891147933532935532
-info system
-info system
-print "$(fx[770])"
--2.352188939029797865
-print "$(fy[770])"
-2.5060290905140916173
-print "$(fz[770])"
--0.23902307839084160901
-info system
-info system
-print "$(fx[771])"
-2.9103325997980196149
-print "$(fy[771])"
--14.476965000100932457
-print "$(fz[771])"
-4.3227802725839268305
-info system
-info system
-print "$(fx[772])"
-9.421252483548940404
-print "$(fy[772])"
--0.90153354690515064007
-print "$(fz[772])"
--3.4398008617971602696
-info system
-info system
-print "$(fx[773])"
--2.0211027457557109166
-print "$(fy[773])"
-13.208401644672724373
-print "$(fz[773])"
--1.7532187015607034741
-info system
-info system
-print "$(fx[774])"
--1.536554338879263959
-print "$(fy[774])"
-0.69841697743126629483
-print "$(fz[774])"
--2.5404502764485870081
-info system
-info system
-print "$(fx[775])"
--7.5076799880343241256
-print "$(fy[775])"
--4.0209782219461871478
-print "$(fz[775])"
-26.806749981896597745
-info system
-info system
-print "$(fx[776])"
-2.779863866464486577
-print "$(fy[776])"
-5.005411816646968326
-print "$(fz[776])"
--6.4088148146737209387
-info system
-info system
-print "$(fx[777])"
-12.780701951752154955
-print "$(fy[777])"
--24.160380637467554266
-print "$(fz[777])"
--4.4753564957979588002
-info system
-info system
-print "$(fx[778])"
--0.67303574043663838555
-print "$(fy[778])"
-7.910940756495850934
-print "$(fz[778])"
-1.554885190119865479
-info system
-info system
-print "$(fx[779])"
--1.6021248666215941459
-print "$(fy[779])"
--2.9031022482700294951
-print "$(fz[779])"
-0.45015199128129257389
-info system
-info system
-print "$(fx[780])"
--9.7394956029573283018
-print "$(fy[780])"
-3.0455359007634807966
-print "$(fz[780])"
-1.0589810258003089505
-info system
-info system
-print "$(fx[781])"
-16.964854554008820031
-print "$(fy[781])"
-4.6030355666316724594
-print "$(fz[781])"
--3.5041459886892174502
-info system
-info system
-print "$(fx[782])"
--10.068646917981366684
-print "$(fy[782])"
--2.2020835436148726849
-print "$(fz[782])"
-3.1483912081644276348
-info system
-info system
-print "$(fx[783])"
-1.292861355573962312
-print "$(fy[783])"
--0.28050764983460985125
-print "$(fz[783])"
-1.6559901169453641323
-info system
-info system
-print "$(fx[784])"
--0.23710116255595042878
-print "$(fy[784])"
-1.4309985315114353011
-print "$(fz[784])"
--1.5978785071987959832
-info system
-info system
-print "$(fx[785])"
-13.644506131531583648
-print "$(fy[785])"
--9.1125677948651517823
-print "$(fz[785])"
-21.413714290872597701
-info system
-info system
-print "$(fx[786])"
--10.492944087813597775
-print "$(fy[786])"
-8.9598868900698640516
-print "$(fz[786])"
--21.668414828955473439
-info system
-info system
-print "$(fx[787])"
--1.4092658476485582231
-print "$(fy[787])"
--2.6092885477719405252
-print "$(fz[787])"
-0.6408043636194979964
-info system
-info system
-print "$(fx[788])"
-18.403347439307680133
-print "$(fy[788])"
-11.255472256709134982
-print "$(fz[788])"
--4.5601061867068173328
-info system
-info system
-print "$(fx[789])"
--1.5358764898803221044
-print "$(fy[789])"
--2.2023969133455398861
-print "$(fz[789])"
-1.8086632575851500082
-info system
-info system
-print "$(fx[790])"
--23.788385276026112081
-print "$(fy[790])"
-10.868352708691688235
-print "$(fz[790])"
--17.712697245264639179
-info system
-info system
-print "$(fx[791])"
-1.288293858897118449
-print "$(fy[791])"
--4.7474212179970125547
-print "$(fz[791])"
-2.6456288939142926786
-info system
-info system
-print "$(fx[792])"
--0.41688362695381342427
-print "$(fy[792])"
-1.364608134791500671
-print "$(fz[792])"
-8.8474984521583373009
-info system
-info system
-print "$(fx[793])"
-1.0667159553614584677
-print "$(fy[793])"
--0.78096871944012180577
-print "$(fz[793])"
-1.5109077362323526383
-info system
-info system
-print "$(fx[794])"
--3.9202756545522357001
-print "$(fy[794])"
--7.856956570233591286
-print "$(fz[794])"
-6.7768804230108088404
-info system
-info system
-print "$(fx[795])"
--7.3264258520397209651
-print "$(fy[795])"
--10.580440842208769681
-print "$(fz[795])"
--12.730580317746470698
-info system
-info system
-print "$(fx[796])"
-5.4429271114845683144
-print "$(fy[796])"
-6.9150814941867375651
-print "$(fz[796])"
--14.084543319573564091
-info system
-info system
-print "$(fx[797])"
-4.907359621540782868
-print "$(fy[797])"
--4.199354916772594315
-print "$(fz[797])"
--0.96511908177587213409
-info system
-info system
-print "$(fx[798])"
-2.7306977295058172395
-print "$(fy[798])"
--0.99915763063709750469
-print "$(fz[798])"
--3.3202327846417714063
-info system
-info system
-print "$(fx[799])"
--0.47891730949180905119
-print "$(fy[799])"
-13.724676992530698172
-print "$(fz[799])"
-23.729250818332957351
-info system
-info system
-print "$(fx[800])"
--4.9138999715511211264
-print "$(fy[800])"
--9.1122239099380983873
-print "$(fz[800])"
-1.281922543687605387
-info system
-info system
-print "$(fx[801])"
--3.9902842067649739732
-print "$(fy[801])"
-4.5014710244876718903
-print "$(fz[801])"
-5.402554476716602494
-info system
-info system
-print "$(fx[802])"
-0.26464010105102614423
-print "$(fy[802])"
-2.827010716153552039
-print "$(fz[802])"
--1.3246050436319309895
-info system
-info system
-print "$(fx[803])"
--0.41015253702465936936
-print "$(fy[803])"
--2.6344333789921638989
-print "$(fz[803])"
--4.6455404595978277982
-info system
-info system
-print "$(fx[804])"
-11.728724600493507069
-print "$(fy[804])"
-3.1471457419581017056
-print "$(fz[804])"
--18.578753387019126819
-info system
-info system
-print "$(fx[805])"
-0.99517659944147640605
-print "$(fy[805])"
--4.0074566344093272008
-print "$(fz[805])"
-4.0179367137242349983
-info system
-info system
-print "$(fx[806])"
--0.85335963032197037492
-print "$(fy[806])"
--0.57636188332237126009
-print "$(fz[806])"
-3.4514718724159494379
-info system
-info system
-print "$(fx[807])"
--21.155620676680783276
-print "$(fy[807])"
--14.339042793625708327
-print "$(fz[807])"
-27.715686432700238129
-info system
-info system
-print "$(fx[808])"
-4.4482900200874588847
-print "$(fy[808])"
-2.590987307969798259
-print "$(fz[808])"
-3.8027372471743237092
-info system
-info system
-print "$(fx[809])"
-1.1581429137536534135
-print "$(fy[809])"
--0.70699773533762799715
-print "$(fz[809])"
--2.249617542665243608
-info system
-info system
-print "$(fx[810])"
-7.1050121540345783089
-print "$(fy[810])"
-7.1586903103310550733
-print "$(fz[810])"
--2.9876963150966857619
-info system
-info system
-print "$(fx[811])"
-1.9965352445770283563
-print "$(fy[811])"
--0.35537108223442887001
-print "$(fz[811])"
-0.53410431631833121813
-info system
-info system
-print "$(fx[812])"
-1.6608405273491104737
-print "$(fy[812])"
-2.8127910274830911774
-print "$(fz[812])"
-0.16918426159025251598
-info system
-info system
-print "$(fx[813])"
-4.6670223007181412811
-print "$(fy[813])"
-3.1755045337579170805
-print "$(fz[813])"
--12.92755368895926793
-info system
-info system
-print "$(fx[814])"
--2.3776889091215229755
-print "$(fy[814])"
-1.3266708090353795946
-print "$(fz[814])"
--1.7810589104551697304
-info system
-info system
-print "$(fx[815])"
--1.7697972137553241723
-print "$(fy[815])"
--4.1555798848802911749
-print "$(fz[815])"
--4.0892243914988677389
-info system
-info system
-print "$(fx[816])"
-0.50967853735554413674
-print "$(fy[816])"
--5.0213723262564560201
-print "$(fz[816])"
--0.89967896279168080298
-info system
-info system
-print "$(fx[817])"
--9.4810389163943291635
-print "$(fy[817])"
--7.8254912575912332073
-print "$(fz[817])"
--0.29707331429644440179
-info system
-info system
-print "$(fx[818])"
-2.8927924071094306413
-print "$(fy[818])"
--8.0746323629854952486
-print "$(fz[818])"
--5.3307250059387385477
-info system
-info system
-print "$(fx[819])"
-8.2905962305862015427
-print "$(fy[819])"
-9.8572911174035677817
-print "$(fz[819])"
--5.8691991894491826187
-info system
-info system
-print "$(fx[820])"
-0.22483955909708702725
-print "$(fy[820])"
-0.87364119052697220003
-print "$(fz[820])"
--2.2051286771548888055
-info system
-info system
-print "$(fx[821])"
-3.0342818078905557933
-print "$(fy[821])"
--4.5762448164070077539
-print "$(fz[821])"
-7.745146701564332048
-info system
-info system
-print "$(fx[822])"
-4.1416951550237968149
-print "$(fy[822])"
--0.35833016316531252077
-print "$(fz[822])"
-1.6207770429357459818
-info system
-info system
-print "$(fx[823])"
-4.1987135219377371698
-print "$(fy[823])"
--0.12303246659219699288
-print "$(fz[823])"
--2.5829669021216496994
-info system
-info system
-print "$(fx[824])"
--2.9381004452062673415
-print "$(fy[824])"
--2.2949646465942823426
-print "$(fz[824])"
--0.62411645367260426553
-info system
-info system
-print "$(fx[825])"
--0.88857149033208338018
-print "$(fy[825])"
-1.577291406907850968
-print "$(fz[825])"
--1.2654508401656814343
-info system
-info system
-print "$(fx[826])"
--2.4251710695238433146
-print "$(fy[826])"
-0.90760665939545059899
-print "$(fz[826])"
--6.3186203611699678362
-info system
-info system
-print "$(fx[827])"
-2.9499940467610814565
-print "$(fy[827])"
-2.2516070806329655518
-print "$(fz[827])"
-1.1700120121824011399
-info system
-info system
-print "$(fx[828])"
--3.7930105990649956027
-print "$(fy[828])"
-0.017182123042810443225
-print "$(fz[828])"
-2.700755873876130142
-info system
-info system
-print "$(fx[829])"
-7.6866426013533288852
-print "$(fy[829])"
--12.162644086610637117
-print "$(fz[829])"
-19.50018075806738338
-info system
-info system
-print "$(fx[830])"
--11.046954170488778146
-print "$(fy[830])"
-15.307679972685948044
-print "$(fz[830])"
--8.7666252329750786743
-info system
-info system
-print "$(fx[831])"
-5.1573008025740945115
-print "$(fy[831])"
-2.9095081963821072257
-print "$(fz[831])"
-13.785359589714916595
-info system
-info system
-print "$(fx[832])"
-1.9895685644275076243
-print "$(fy[832])"
-4.1649558794946308637
-print "$(fz[832])"
--5.7391439860072628321
-info system
-info system
-print "$(fx[833])"
--3.5005215701814185181
-print "$(fy[833])"
--5.3179839698896937961
-print "$(fz[833])"
--2.6558053812234696522
-info system
-info system
-print "$(fx[834])"
--16.015798346656652029
-print "$(fy[834])"
-1.2753520277070116151
-print "$(fz[834])"
--3.098486250850653434
-info system
-info system
-print "$(fx[835])"
-3.6463205174386672525
-print "$(fy[835])"
--4.3296452986904210292
-print "$(fz[835])"
-1.1676402389336082432
-info system
-info system
-print "$(fx[836])"
-8.4247554464232212723
-print "$(fy[836])"
--4.3378139282571925861
-print "$(fz[836])"
--0.12190447851894667397
-info system
-info system
-print "$(fx[837])"
--5.0646080506754636019
-print "$(fy[837])"
-3.8194941650718492454
-print "$(fz[837])"
-0.56778608467652935676
-info system
-info system
-print "$(fx[838])"
-12.466314972677491113
-print "$(fy[838])"
-9.5628200048513054554
-print "$(fz[838])"
-13.44524931389834066
-info system
-info system
-print "$(fx[839])"
--3.3418557236117201192
-print "$(fy[839])"
--0.5777918563738705382
-print "$(fz[839])"
-2.9012121016703402709
-info system
-info system
-print "$(fx[840])"
--3.785626693358815853
-print "$(fy[840])"
-13.883763038070222606
-print "$(fz[840])"
--13.85482483095073114
-info system
-info system
-print "$(fx[841])"
--3.4237473794694532891
-print "$(fy[841])"
-0.97115140887251383273
-print "$(fz[841])"
--2.3103684777589914567
-info system
-info system
-print "$(fx[842])"
--1.3062545223045898268
-print "$(fy[842])"
-0.43368130380014513481
-print "$(fz[842])"
--1.4805875635524683442
-info system
-info system
-print "$(fx[843])"
--12.857305309871094323
-print "$(fy[843])"
--16.489224980477480642
-print "$(fz[843])"
-4.733285926805874233
-info system
-info system
-print "$(fx[844])"
-2.8726412818654019077
-print "$(fy[844])"
-2.5301898311529593677
-print "$(fz[844])"
-1.9023814894387267582
-info system
-info system
-print "$(fx[845])"
--2.3729306108186847268
-print "$(fy[845])"
-2.3462716360740305532
-print "$(fz[845])"
--0.49117164033223853492
-info system
-info system
-print "$(fx[846])"
-0.72347233307594116525
-print "$(fy[846])"
-0.5596490550953467924
-print "$(fz[846])"
-8.6607463183394202133
-info system
-info system
-print "$(fx[847])"
-2.0576349802412208234
-print "$(fy[847])"
--4.7255940981917703425
-print "$(fz[847])"
--8.0159282510598455218
-info system
-info system
-print "$(fx[848])"
--0.36980346633445471127
-print "$(fy[848])"
-3.2381644777207614361
-print "$(fz[848])"
--1.4397968659801863023
-info system
-info system
-print "$(fx[849])"
-0.35223486199356623949
-print "$(fy[849])"
--2.9850901018589959257
-print "$(fz[849])"
--1.2974475195653407678
-info system
-info system
-print "$(fx[850])"
-0.783046906214286631
-print "$(fy[850])"
--2.5201416744777729306
-print "$(fz[850])"
-2.1287432797230958492
-info system
-info system
-print "$(fx[851])"
-2.0324448749595767083
-print "$(fy[851])"
--7.2556931151732966256
-print "$(fz[851])"
--0.52451412307305278482
-info system
-info system
-print "$(fx[852])"
-4.4117908711748485828
-print "$(fy[852])"
-0.86748800343232401744
-print "$(fz[852])"
--0.046172241644292955076
-info system
-info system
-print "$(fx[853])"
-2.0349466570171608204
-print "$(fy[853])"
--1.6991116961623287107
-print "$(fz[853])"
--0.80054650953280859227
-info system
-info system
-print "$(fx[854])"
--0.12449189141542837955
-print "$(fy[854])"
-0.020628253205929758529
-print "$(fz[854])"
-0.72366204528038724497
-info system
-info system
-print "$(fx[855])"
-6.2427991594066627457
-print "$(fy[855])"
--9.9147745275032725942
-print "$(fz[855])"
--5.0748038972629236909
-info system
-info system
-print "$(fx[856])"
--0.99354381995691487539
-print "$(fy[856])"
--2.6037228084032228992
-print "$(fz[856])"
--3.2503181881719123147
-info system
-info system
-print "$(fx[857])"
-3.4848543483704403911
-print "$(fy[857])"
-1.2908565158445257648
-print "$(fz[857])"
-7.0335064164227629746
-info system
-info system
-print "$(fx[858])"
-2.0743116622590949127
-print "$(fy[858])"
--4.1682145977598690223
-print "$(fz[858])"
--2.5392081595781892389
-info system
-info system
-print "$(fx[859])"
-0.31394408870814549672
-print "$(fy[859])"
-1.502797357513355303
-print "$(fz[859])"
-1.7106900157329734125
-info system
-info system
-print "$(fx[860])"
-6.3847985227403025732
-print "$(fy[860])"
-2.1200077302453421702
-print "$(fz[860])"
--2.8557587118543956706
-info system
-info system
-print "$(fx[861])"
--2.374755032476409955
-print "$(fy[861])"
--3.924913664752639253
-print "$(fz[861])"
--10.128844203057450812
-info system
-info system
-print "$(fx[862])"
--8.5412323195298416323
-print "$(fy[862])"
-7.5571698632993085099
-print "$(fz[862])"
--0.26033188137177221133
-info system
-info system
-print "$(fx[863])"
-0.10595987298825759737
-print "$(fy[863])"
-2.2528405011610699304
-print "$(fz[863])"
-2.4502498766060853974
-info system
-info system
-print "$(fx[864])"
--0.44296368382043538325
-print "$(fy[864])"
-2.7772970569142709785
-print "$(fz[864])"
-5.291836582437446701
-info system
-info system
-print "$(fx[865])"
--3.6178803393377529929
-print "$(fy[865])"
--3.3700924709959365622
-print "$(fz[865])"
--6.010708595218368977
-info system
-info system
-print "$(fx[866])"
-0.47998369543778052204
-print "$(fy[866])"
-1.5960612318532998444
-print "$(fz[866])"
-3.8194008674597847985
-info system
-info system
-print "$(fx[867])"
--6.5531608362839586235
-print "$(fy[867])"
--0.88787329245665713717
-print "$(fz[867])"
--3.655284070812552244
-info system
-info system
-print "$(fx[868])"
--0.67199475554637633223
-print "$(fy[868])"
-2.4681793841494998887
-print "$(fz[868])"
-1.4350430544893513218
-info system
-info system
-print "$(fx[869])"
--1.4927615730263403826
-print "$(fy[869])"
-1.40584856954010462
-print "$(fz[869])"
-10.936451476541391159
-info system
-info system
-print "$(fx[870])"
--0.7473169318226515756
-print "$(fy[870])"
--5.7973274862584327494
-print "$(fz[870])"
-2.4035635384736306897
-info system
-info system
-print "$(fx[871])"
-9.899793784618339032
-print "$(fy[871])"
-2.9161915650031344782
-print "$(fz[871])"
--8.7693385792177949156
-info system
-info system
-print "$(fx[872])"
--2.0386520510142682738
-print "$(fy[872])"
-4.6651924164783826754
-print "$(fz[872])"
-0.97306153466354416981
-info system
-info system
-print "$(fx[873])"
-0.21747279266772337469
-print "$(fy[873])"
-1.2088115975196744856
-print "$(fz[873])"
-1.2208594431763895027
-info system
-info system
-print "$(fx[874])"
--5.4347253110928415154
-print "$(fy[874])"
-0.24325214847965626053
-print "$(fz[874])"
-2.9686700392051785791
-info system
-info system
-print "$(fx[875])"
-0.99778585136351272133
-print "$(fy[875])"
--2.5834803919276247974
-print "$(fz[875])"
--0.97682466322621419597
-info system
-info system
-print "$(fx[876])"
-2.7966443799442251006
-print "$(fy[876])"
-1.4757174433070234798
-print "$(fz[876])"
--0.50008851933278020141
-info system
-info system
-print "$(fx[877])"
--0.31461886896976359873
-print "$(fy[877])"
--1.0024758004809277701
-print "$(fz[877])"
-1.9566904433447072087
-info system
-info system
-print "$(fx[878])"
-0.61229272136812096239
-print "$(fy[878])"
--1.1750437545831775576
-print "$(fz[878])"
-0.6478628786039957177
-info system
-info system
-print "$(fx[879])"
-1.7019633040203352436
-print "$(fy[879])"
-2.181919157350978189
-print "$(fz[879])"
-1.4338214377916556064
-info system
-info system
-print "$(fx[880])"
--0.079779135774850518104
-print "$(fy[880])"
-2.4693372484363989017
-print "$(fz[880])"
--5.1390576326396653073
-info system
-info system
-print "$(fx[881])"
-0.8337772530966903739
-print "$(fy[881])"
--1.4051292132617776431
-print "$(fz[881])"
-2.8177110182690672247
-info system
-info system
-print "$(fx[882])"
--1.2848879672408333175
-print "$(fy[882])"
-0.18846010424781042825
-print "$(fz[882])"
-2.0433431773697239286
-info system
-info system
-print "$(fx[883])"
--0.54120027329960174178
-print "$(fy[883])"
--1.3797097463876046852
-print "$(fz[883])"
-1.3174103326796819946
-info system
-info system
-print "$(fx[884])"
--5.1866784703738515461
-print "$(fy[884])"
-4.3584708752816805344
-print "$(fz[884])"
--5.9172937643208864955
-info system
-info system
-print "$(fx[885])"
--7.9497467333954769941
-print "$(fy[885])"
-6.072485236125474195
-print "$(fz[885])"
--8.9758005953508455121
-info system
-info system
-print "$(fx[886])"
-2.7764577903954945626
-print "$(fy[886])"
--3.8341861796794591832
-print "$(fz[886])"
--7.0039738173042813685
-info system
-info system
-print "$(fx[887])"
-2.3193553422812867026
-print "$(fy[887])"
-0.01306479540136618045
-print "$(fz[887])"
-1.1061215477225736503
-info system
-info system
-print "$(fx[888])"
--15.174211507622144879
-print "$(fy[888])"
-0.50175904806602045216
-print "$(fz[888])"
-14.651215199820830648
-info system
-info system
-print "$(fx[889])"
--0.63573239139829262889
-print "$(fy[889])"
-1.5998618227549945559
-print "$(fz[889])"
-3.7869357688439113652
-info system
-info system
-print "$(fx[890])"
--1.6324069020332090396
-print "$(fy[890])"
-4.7456090398270536213
-print "$(fz[890])"
--1.7464854029702090443
-info system
-info system
-print "$(fx[891])"
-4.0561499348896790096
-print "$(fy[891])"
-1.7152589989678359572
-print "$(fz[891])"
-0.1955153983534773654
-info system
-info system
-print "$(fx[892])"
--1.6736640063253152011
-print "$(fy[892])"
--3.5134604159454463357
-print "$(fz[892])"
-0.52917494402621001459
-info system
-info system
-print "$(fx[893])"
-5.9744096207498671447
-print "$(fy[893])"
--6.8035557968396105366
-print "$(fz[893])"
-0.08439397052236423391
-info system
-info system
-print "$(fx[894])"
-2.627510474945196961
-print "$(fy[894])"
-0.026320389676627174019
-print "$(fz[894])"
-2.3371397015861652413
-info system
-info system
-print "$(fx[895])"
--1.7678374630966355863
-print "$(fy[895])"
-1.3564851245750604303
-print "$(fz[895])"
-3.3096668867675567149
-info system
-info system
-print "$(fx[896])"
-0.53044927557006482655
-print "$(fy[896])"
-13.859499389363175936
-print "$(fz[896])"
--1.5135620750067444451
-info system
-info system
-print "$(fx[897])"
-0.78595777994453808191
-print "$(fy[897])"
-3.1379315614879899066
-print "$(fz[897])"
--2.3714286446643777495
-info system
-info system
-print "$(fx[898])"
-0.48783279049298744479
-print "$(fy[898])"
-2.7126987499492787315
-print "$(fz[898])"
--2.4229667713617839553
-info system
-info system
-print "$(fx[899])"
--4.1184945024429309157
-print "$(fy[899])"
--12.958890875823973587
-print "$(fz[899])"
--2.1488510781464476018
-info system
-info system
-print "$(fx[900])"
-0.44936459951047558192
-print "$(fy[900])"
-2.1653097704890207353
-print "$(fz[900])"
-1.6642722268157545962
-info system
-info system
-print "$(fx[901])"
-1.3224606238770137967
-print "$(fy[901])"
-5.8191510060282816141
-print "$(fz[901])"
-1.5432452788413293376
-info system
-info system
-print "$(fx[902])"
--4.8267907897416773011
-print "$(fy[902])"
-10.279268116750165163
-print "$(fz[902])"
--14.044978777648250201
-info system
-info system
-print "$(fx[903])"
-3.1530410612951991212
-print "$(fy[903])"
-0.7637637760941686782
-print "$(fz[903])"
-1.342056581153147965
-info system
-info system
-print "$(fx[904])"
-1.0384406099511502841
-print "$(fy[904])"
--2.2275136511800237571
-print "$(fz[904])"
-2.6057337314340527357
-info system
-info system
-print "$(fx[905])"
-1.8737088053645016839
-print "$(fy[905])"
-8.936521555697941821
-print "$(fz[905])"
-8.3158125872225809871
-info system
-info system
-print "$(fx[906])"
--12.509883522948410217
-print "$(fy[906])"
--0.6525146618314288105
-print "$(fz[906])"
-6.4066570235711317594
-info system
-info system
-print "$(fx[907])"
-0.044305150691406058883
-print "$(fy[907])"
-3.4902069728250615377
-print "$(fz[907])"
--0.37294864077407940961
-info system
-info system
-print "$(fx[908])"
--4.563594704931514201
-print "$(fy[908])"
--8.10503670779298524
-print "$(fz[908])"
--1.3913628784793765636
-info system
-info system
-print "$(fx[909])"
-0.29529922517472528831
-print "$(fy[909])"
--1.4903880118678762834
-print "$(fz[909])"
--2.2990379700815699593
-info system
-info system
-print "$(fx[910])"
--6.4372823139934673975
-print "$(fy[910])"
-7.4970870114286993768
-print "$(fz[910])"
-2.6892024414547868183
-info system
-info system
-print "$(fx[911])"
--2.3415803237706471762
-print "$(fy[911])"
-0.19613836114956356704
-print "$(fz[911])"
-0.017185101399102287179
-info system
-info system
-print "$(fx[912])"
-3.3528351558540867572
-print "$(fy[912])"
--3.9677473242823317889
-print "$(fz[912])"
-1.6010566847416705105
-info system
-info system
-print "$(fx[913])"
-0.94386480596292954282
-print "$(fy[913])"
--3.1166524690703640843
-print "$(fz[913])"
-2.5440354448919624275
-info system
-info system
-print "$(fx[914])"
-1.0534367829396988903
-print "$(fy[914])"
-0.86559491167903090947
-print "$(fz[914])"
--0.48052051418281133133
-info system
-info system
-print "$(fx[915])"
-13.395249681154862031
-print "$(fy[915])"
-3.1276333639454869662
-print "$(fz[915])"
-9.3298868848392917386
-info system
-info system
-print "$(fx[916])"
--1.4430503424875940066
-print "$(fy[916])"
-0.48590611009633460915
-print "$(fz[916])"
--6.0659751297052721952
-info system
-info system
-print "$(fx[917])"
--5.9097895747092819008
-print "$(fy[917])"
--8.2772569559882711587
-print "$(fz[917])"
--2.3586359651110098135
-info system
-info system
-print "$(fx[918])"
--0.061674420867288415327
-print "$(fy[918])"
-18.317288147012465771
-print "$(fz[918])"
--0.49838353817608072038
-info system
-info system
-print "$(fx[919])"
--0.086201302348165587119
-print "$(fy[919])"
-0.012610789479245182454
-print "$(fz[919])"
-1.7433151772376498378
-info system
-info system
-print "$(fx[920])"
-1.0276255513326126856
-print "$(fy[920])"
-2.099911868603006937
-print "$(fz[920])"
--2.3155054415506057808
-info system
-info system
-print "$(fx[921])"
--9.5831851733369592949
-print "$(fy[921])"
--9.0999800886072144124
-print "$(fz[921])"
--2.4715391021383803505
-info system
-info system
-print "$(fx[922])"
--0.29580035659642556212
-print "$(fy[922])"
-0.44273554819778027092
-print "$(fz[922])"
--1.4940255374832136503
-info system
-info system
-print "$(fx[923])"
--2.5953111479055865907
-print "$(fy[923])"
--2.1318096434989706189
-print "$(fz[923])"
-1.8647499064115222733
-info system
-info system
-print "$(fx[924])"
-12.068317959464398115
-print "$(fy[924])"
-1.3278179487573285034
-print "$(fz[924])"
--2.5939108456342454545
-info system
-info system
-print "$(fx[925])"
-0.27313822959675326807
-print "$(fy[925])"
--2.3789706126696206212
-print "$(fz[925])"
--0.5073610341912143662
-info system
-info system
-print "$(fx[926])"
--2.1168850159667211841
-print "$(fy[926])"
-0.4774728423350326767
-print "$(fz[926])"
--0.9496378142650898635
-info system
-info system
-print "$(fx[927])"
--4.3686180477705551795
-print "$(fy[927])"
--2.5437198201951845
-print "$(fz[927])"
--1.6790948506123140049
-info system
-info system
-print "$(fx[928])"
--5.3544004377623082291
-print "$(fy[928])"
-13.490022617189882936
-print "$(fz[928])"
-8.6767668944465885517
-info system
-info system
-print "$(fx[929])"
-8.5295116030076982838
-print "$(fy[929])"
--4.1111973169414914864
-print "$(fz[929])"
--10.120931698345467353
-info system
-info system
-print "$(fx[930])"
-1.425618996145355144
-print "$(fy[930])"
-2.9181785316013431064
-print "$(fz[930])"
--2.2669600371941212025
-info system
-info system
-print "$(fx[931])"
-0.51181192080731663374
-print "$(fy[931])"
--2.8352778845587360834
-print "$(fz[931])"
--2.080814949323102514
-info system
-info system
-print "$(fx[932])"
-2.4482700524192591018
-print "$(fy[932])"
--2.6549667493784894212
-print "$(fz[932])"
-4.6794938572666913146
-info system
-info system
-print "$(fx[933])"
--0.80094730535724023568
-print "$(fy[933])"
-2.1388960759948769663
-print "$(fz[933])"
--0.71147139054978159045
-info system
-info system
-print "$(fx[934])"
--3.1858425357203365991
-print "$(fy[934])"
-4.8895611739689464059
-print "$(fz[934])"
--0.93457130605042648686
-info system
-info system
-print "$(fx[935])"
-1.9723463327647383636
-print "$(fy[935])"
--1.5061901896671519019
-print "$(fz[935])"
-1.6881002691261952631
-info system
-info system
-print "$(fx[936])"
--4.5571308239756822545
-print "$(fy[936])"
-0.17239219289127163948
-print "$(fz[936])"
--1.9949674793495022485
-info system
-info system
-print "$(fx[937])"
-11.734731546526774082
-print "$(fy[937])"
--0.76667218753928945141
-print "$(fz[937])"
--5.4638536316259562753
-info system
-info system
-print "$(fx[938])"
--0.065419311132269425402
-print "$(fy[938])"
-1.87680739135775565
-print "$(fz[938])"
-3.8713547584120053813
-info system
-info system
-print "$(fx[939])"
-0.91633453398627962017
-print "$(fy[939])"
-2.8696568265024460231
-print "$(fz[939])"
-1.0350960288547594867
-info system
-info system
-print "$(fx[940])"
--8.7773315931221720376
-print "$(fy[940])"
-10.378137474848536215
-print "$(fz[940])"
--4.53701666406556825
-info system
-info system
-print "$(fx[941])"
-11.37259151527694101
-print "$(fy[941])"
--6.6423741390377255556
-print "$(fz[941])"
-12.692055260490972657
-info system
-info system
-print "$(fx[942])"
--4.786272387470468459
-print "$(fy[942])"
--2.741049296500267296
-print "$(fz[942])"
--1.2325225844633767025
-info system
-info system
-print "$(fx[943])"
-3.8535260692640913582
-print "$(fy[943])"
--1.636041494029026877
-print "$(fz[943])"
-6.3210466589656322256
-info system
-info system
-print "$(fx[944])"
-5.7763500032832135744
-print "$(fy[944])"
-1.3392638631059359255
-print "$(fz[944])"
--9.7211027997994907679
-info system
-info system
-print "$(fx[945])"
-13.700168593307033404
-print "$(fy[945])"
-2.6732583380516974358
-print "$(fz[945])"
-7.5766663512648930734
-info system
-info system
-print "$(fx[946])"
--0.92974542943195159772
-print "$(fy[946])"
--2.1390624020457340571
-print "$(fz[946])"
--0.87106605422885940992
-info system
-info system
-print "$(fx[947])"
--6.008936402452662584
-print "$(fy[947])"
-9.4958713887076768856
-print "$(fz[947])"
--1.4254858906178085043
-info system
-info system
-print "$(fx[948])"
--2.3953954348710366773
-print "$(fy[948])"
--2.2401774507234795131
-print "$(fz[948])"
-3.7572857143529114765
-info system
-info system
-print "$(fx[949])"
-11.86481936565203732
-print "$(fy[949])"
--13.743542026072150364
-print "$(fz[949])"
-9.6395289175570351148
-info system
-info system
-print "$(fx[950])"
--2.5466408098218882294
-print "$(fy[950])"
--2.3422020659838080903
-print "$(fz[950])"
--2.4799756562600645537
-info system
-info system
-print "$(fx[951])"
--0.87958882693478879222
-print "$(fy[951])"
-0.26009105711644209258
-print "$(fz[951])"
--2.1394043846761547911
-info system
-info system
-print "$(fx[952])"
-0.090960612686251385295
-print "$(fy[952])"
-0.2839805959226854859
-print "$(fz[952])"
--8.3292560807614623997
-info system
-info system
-print "$(fx[953])"
--1.7744535252898292477
-print "$(fy[953])"
--2.0525187650321838895
-print "$(fz[953])"
--1.5025267440850591516
-info system
-info system
-print "$(fx[954])"
--0.9105786471310153285
-print "$(fy[954])"
-0.53919456033079471435
-print "$(fz[954])"
-0.76392451179707154818
-info system
-info system
-print "$(fx[955])"
--12.267759179086747068
-print "$(fy[955])"
--0.84913499863681440871
-print "$(fz[955])"
--2.615432290674712501
-info system
-info system
-print "$(fx[956])"
-1.1508848171397043636
-print "$(fy[956])"
-0.9697434958641828473
-print "$(fz[956])"
--3.6065357727415805478
-info system
-info system
-print "$(fx[957])"
-1.2910210025092763164
-print "$(fy[957])"
--4.1386175260176747415
-print "$(fz[957])"
--1.5409281756311423717
-info system
-info system
-print "$(fx[958])"
-12.202850108516781091
-print "$(fy[958])"
--4.634289381299809385
-print "$(fz[958])"
--7.1236678156760362413
-info system
-info system
-print "$(fx[959])"
--2.2533338370305222575
-print "$(fy[959])"
-0.13249945764311174545
-print "$(fz[959])"
--1.3166457955318218165
-info system
-info system
-print "$(fx[960])"
-1.4136030330816300449
-print "$(fy[960])"
-1.2741722905867558513
-print "$(fz[960])"
--1.7840807822338635713
-info system
-info system
-print "$(fx[961])"
--5.1734009125505444615
-print "$(fy[961])"
-13.305117685208532663
-print "$(fz[961])"
-18.221085545676462658
-info system
-info system
-print "$(fx[962])"
-1.7948258335898321647
-print "$(fy[962])"
--0.37856946701959459656
-print "$(fz[962])"
-0.42655877584973667105
-info system
-info system
-print "$(fx[963])"
--0.15404215481048288972
-print "$(fy[963])"
--5.1635521417078349415
-print "$(fz[963])"
-0.81651509164529600948
-info system
-info system
-print "$(fx[964])"
--4.0793657109505474523
-print "$(fy[964])"
--9.362632344906343107
-print "$(fz[964])"
-0.23276206674221061599
-info system
-info system
-print "$(fx[965])"
--0.0083414372663952462972
-print "$(fy[965])"
-10.443148328939120262
-print "$(fz[965])"
--1.7349155495524519743
-info system
-info system
-print "$(fx[966])"
-2.6752244634474102725
-print "$(fy[966])"
--9.7612459416643169163
-print "$(fz[966])"
--4.4724504788996224391
-info system
-info system
-print "$(fx[967])"
--4.9222699957917788183
-print "$(fy[967])"
--22.26296387645763275
-print "$(fz[967])"
-8.8763674565937371597
-info system
-info system
-print "$(fx[968])"
--0.029738740220237369627
-print "$(fy[968])"
--1.9352601397180402287
-print "$(fz[968])"
-2.516356781950602084
-info system
-info system
-print "$(fx[969])"
-9.7900880172902944309
-print "$(fy[969])"
-1.6496357739275580023
-print "$(fz[969])"
--2.4808730938329937032
-info system
-info system
-print "$(fx[970])"
--1.5067744752916318873
-print "$(fy[970])"
--0.075103288180364657922
-print "$(fz[970])"
-0.6413248282903428743
-info system
-info system
-print "$(fx[971])"
--1.6979965534351255663
-print "$(fy[971])"
--2.6930523277720812558
-print "$(fz[971])"
--3.163276260015984942
-info system
-info system
-print "$(fx[972])"
-5.7462715941374291617
-print "$(fy[972])"
-8.5898425543497936019
-print "$(fz[972])"
-13.509779174031011806
-info system
-info system
-print "$(fx[973])"
-4.7686548132168375957
-print "$(fy[973])"
-6.2774003041896264676
-print "$(fz[973])"
--5.5288339828785098007
-info system
-info system
-print "$(fx[974])"
--3.1752449988488171684
-print "$(fy[974])"
-2.8089749949821452013
-print "$(fz[974])"
--4.1955944447505819639
-info system
-info system
-print "$(fx[975])"
--1.1832813698372239841
-print "$(fy[975])"
--0.72501785051913447688
-print "$(fz[975])"
--5.672378972425827115
-info system
-info system
-print "$(fx[976])"
--21.238365092444837501
-print "$(fy[976])"
--10.042390948594912103
-print "$(fz[976])"
-5.785566392113961065
-info system
-info system
-print "$(fx[977])"
-6.9147586704972701099
-print "$(fy[977])"
--0.30064223499968256714
-print "$(fz[977])"
-2.5578746093453750277
-info system
-info system
-print "$(fx[978])"
--10.713470115653192849
-print "$(fy[978])"
-4.449203862198658932
-print "$(fz[978])"
--5.9036968994333136607
-info system
-info system
-print "$(fx[979])"
-0.636169045865031757
-print "$(fy[979])"
-0.31198603208127628772
-print "$(fz[979])"
-4.6964385638654757571
-info system
-info system
-print "$(fx[980])"
--2.4006782501175103484
-print "$(fy[980])"
--0.39849516557201608569
-print "$(fz[980])"
--0.21412715118092284783
-info system
-info system
-print "$(fx[981])"
--0.040026093858784861368
-print "$(fy[981])"
--0.40550566945360189131
-print "$(fz[981])"
--10.481042817808145173
-info system
-info system
-print "$(fx[982])"
--0.97653331963213529932
-print "$(fy[982])"
--2.8053178273973284895
-print "$(fz[982])"
-1.7011163411632992393
-info system
-info system
-print "$(fx[983])"
-8.2784627589172146145
-print "$(fy[983])"
--8.0310105384413574825
-print "$(fz[983])"
--2.451568806532022915
-info system
-info system
-print "$(fx[984])"
--1.2656052395071906158
-print "$(fy[984])"
--0.52710454129673189883
-print "$(fz[984])"
--3.5519849305929138694
-info system
-info system
-print "$(fx[985])"
-0.45485311269875805529
-print "$(fy[985])"
--1.0708134858687958779
-print "$(fz[985])"
-3.3377590074836755996
-info system
-info system
-print "$(fx[986])"
-0.91480685106495052139
-print "$(fy[986])"
-1.4432984381901139415
-print "$(fz[986])"
-3.616381154922472696
-info system
-info system
-print "$(fx[987])"
-4.102104574648174129
-print "$(fy[987])"
--7.2261843439648458798
-print "$(fz[987])"
-3.5920270381392604975
-info system
-info system
-print "$(fx[988])"
--1.5857588322112166068
-print "$(fy[988])"
-3.5208293815014104489
-print "$(fz[988])"
-1.2824237550021897469
-info system
-info system
-print "$(fx[989])"
--3.4958363915773418285
-print "$(fy[989])"
-2.2161736198058967773
-print "$(fz[989])"
--4.5756892605760919324
-info system
-info system
-print "$(fx[990])"
-1.3788137160567952577
-print "$(fy[990])"
-0.12057490552751873314
-print "$(fz[990])"
--0.33858343138846802578
-info system
-info system
-print "$(fx[991])"
-12.087196802423052944
-print "$(fy[991])"
-21.526958896535223431
-print "$(fz[991])"
--0.039312427886090905993
-info system
-info system
-print "$(fx[992])"
--4.3916346268998456281
-print "$(fy[992])"
--4.6820078923795902526
-print "$(fz[992])"
--7.3896222758899909877
-info system
-info system
-print "$(fx[993])"
-0.34636553902017785944
-print "$(fy[993])"
--13.829017520690262799
-print "$(fz[993])"
-19.715297031092276825
-info system
-info system
-print "$(fx[994])"
-1.9904066277528560391
-print "$(fy[994])"
-0.48567518435231205043
-print "$(fz[994])"
-9.8085432451509468876
-info system
-info system
-print "$(fx[995])"
-15.145273593767683451
-print "$(fy[995])"
--19.748623464694283314
-print "$(fz[995])"
--23.55703069279724815
-info system
-info system
-print "$(fx[996])"
--4.3345791718151627236
-print "$(fy[996])"
--1.1975401617214584959
-print "$(fz[996])"
--5.6918083930640070989
-info system
-info system
-print "$(fx[997])"
-2.6204516014519789735
-print "$(fy[997])"
-7.297352389467893552
-print "$(fz[997])"
-24.036933358763562296
-info system
-info system
-print "$(fx[998])"
-1.9472338742954986568
-print "$(fy[998])"
-1.3754341525507909338
-print "$(fz[998])"
--4.3809614345890297571
-info system
-info system
-print "$(fx[999])"
-1.3352450450805946058
-print "$(fy[999])"
--1.2357608222242317808
-print "$(fz[999])"
--0.12691804349494817394
-info system
-info system
-print "$(fx[1000])"
-3.0987525287670472096
-print "$(fy[1000])"
--4.5229391209691289788
-print "$(fz[1000])"
--11.126400935652423385
-info system
-info system
-print "$(fx[1001])"
-18.533998802528060423
-print "$(fy[1001])"
-0.74262247887329035922
-print "$(fz[1001])"
--5.6375009527425490319
-info system
-info system
-print "$(fx[1002])"
-4.2470296892740755368
-print "$(fy[1002])"
-2.2443782644453409425
-print "$(fz[1002])"
-2.910445571702797718
-info system
-info system
-print "$(fx[1003])"
--4.9610004446075990359
-print "$(fy[1003])"
-0.53438436793738475217
-print "$(fz[1003])"
-6.0568004380661504271
-info system
-info system
-print "$(fx[1004])"
-6.6462386099038273102
-print "$(fy[1004])"
-3.2553097389455589727
-print "$(fz[1004])"
-1.7987780126337820086
-info system
-info system
-print "$(fx[1005])"
--5.8941644292774464375
-print "$(fy[1005])"
-3.5189939002404506674
-print "$(fz[1005])"
-6.4348041071259247659
-info system
-info system
-print "$(fx[1006])"
-1.2139943233024421687
-print "$(fy[1006])"
-1.3313760559386302873
-print "$(fz[1006])"
--1.3775109083565011403
-info system
-info system
-print "$(fx[1007])"
--0.89678047005545225012
-print "$(fy[1007])"
--4.1612700226420873406
-print "$(fz[1007])"
--1.9319904486127679188
-info system
-info system
-print "$(fx[1008])"
--3.3341963704601931262
-print "$(fy[1008])"
--0.55208237303544160923
-print "$(fz[1008])"
-0.022481895933190089443
-info system
-info system
-print "$(fx[1009])"
--4.3695614890617280324
-print "$(fy[1009])"
--8.2316808912879206872
-print "$(fz[1009])"
--19.54904603488125403
-info system
-info system
-print "$(fx[1010])"
--2.1823511800730859278
-print "$(fy[1010])"
-1.6774700182705002405
-print "$(fz[1010])"
-6.3904133064728672053
-info system
-info system
-print "$(fx[1011])"
-2.3634551828995444822
-print "$(fy[1011])"
-9.7339816409029253919
-print "$(fz[1011])"
-9.2454682633885809651
-info system
-info system
-print "$(fx[1012])"
--36.335075352621700517
-print "$(fy[1012])"
-2.9316319604262459642
-print "$(fz[1012])"
--12.647813378724999112
-info system
-info system
-print "$(fx[1013])"
-10.893520155300222996
-print "$(fy[1013])"
--2.78432582673805884
-print "$(fz[1013])"
-3.4079259203371856657
-fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
-timestep 1.0
-fix nvt_sim all nvt temp 300.0 300.0 100.0
-thermo_style custom step
-dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpQ9Ituc/dump.result id x y z vx vy vz
-dump_modify result sort id
-run 50 post no
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Memory usage per processor = 22.9879 Mbytes
-Step 
-       0 
-      50 
-Loop time of 0.478897 on 1 procs for 50 steps with 1013 atoms
-
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
-info dumps
-undump result
-info fixes
-unfix apply_user_force
-unfix nvt_sim
-info system
-info system
-info system
-info system
-fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
-timestep 1.0
-fix nvt_sim all nvt temp 300.0 300.0 100.0
-thermo_style custom step
-dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmp2MlKU3/dump.result id x y z vx vy vz
-dump_modify result sort id
-run 50 post no
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Memory usage per processor = 22.9879 Mbytes
-Step 
-      50 
-     100 
-Loop time of 0.490534 on 1 procs for 50 steps with 1013 atoms
-
-99.3% CPU use with 1 MPI tasks x no OpenMP threads
-info dumps
-undump result
-info fixes
-unfix apply_user_force
-unfix nvt_sim
-info system
-info system
-info system
-info system
-fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
-timestep 1.0
-fix nvt_sim all nvt temp 300.0 300.0 100.0
-thermo_style custom step
-dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmp6YU2wx/dump.result id x y z vx vy vz
-dump_modify result sort id
-run 50 post no
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Memory usage per processor = 22.9879 Mbytes
-Step 
-     100 
-     150 
-Loop time of 0.453755 on 1 procs for 50 steps with 1013 atoms
-
-99.6% CPU use with 1 MPI tasks x no OpenMP threads
-info dumps
-undump result
-info fixes
-unfix apply_user_force
-unfix nvt_sim
-info system
-info system
-info system
-info system
-fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
-timestep 1.0
-fix nvt_sim all nvt temp 300.0 300.0 100.0
-thermo_style custom step
-dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpN10Jsp/dump.result id x y z vx vy vz
-dump_modify result sort id
-run 50 post no
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Memory usage per processor = 22.9879 Mbytes
-Step 
-     150 
-     200 
-Loop time of 0.454817 on 1 procs for 50 steps with 1013 atoms
-
-100.0% CPU use with 1 MPI tasks x no OpenMP threads
-info dumps
-undump result
-info fixes
-unfix apply_user_force
-unfix nvt_sim
-info system
-info system
-info system
-info system
-fix apply_user_force affected_atom addforce 0.076868992 0.0 -0.691820928
-timestep 1.0
-fix nvt_sim all nvt temp 300.0 300.0 100.0
-thermo_style custom step
-dump result all custom 50 /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpGUPul_/dump.result id x y z vx vy vz
-dump_modify result sort id
-run 50 post no
-PPPM initialization ...
-WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.165354
-  grid = 27 27 27
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0390007
-  estimated relative force accuracy = 0.000117449
-  using double precision FFTs
-  3d grid and FFT values/proc = 32768 19683
-Memory usage per processor = 22.9879 Mbytes
-Step 
-     200 
-     250 
-Loop time of 0.455507 on 1 procs for 50 steps with 1013 atoms
-
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
-
-info fixes
-unfix apply_user_force
-unfix nvt_sim
-info system
-info system
-info system
-info system
-Total wall time: 0:00:39
diff --git a/moldesign-examples/nbscripts/gen_example_md.py b/moldesign-examples/nbscripts/gen_example_md.py
deleted file mode 100755
index 9687b81..0000000
--- a/moldesign-examples/nbscripts/gen_example_md.py
+++ /dev/null
@@ -1,11 +0,0 @@
-#!/usr/bin/env python
-import glob
-
-for f in glob.glob('Example*.ipynb'):
-    print '* [%s](%s)' % (f[:-6], f)
-
-print
-
-for f in glob.glob('Tutorial*.ipynb'):
-    print '* [%s](%s)' % (f[:-6], f)
-
diff --git a/moldesign-examples/nbscripts/gen_toc.py b/moldesign-examples/nbscripts/gen_toc.py
deleted file mode 100755
index 890eeac..0000000
--- a/moldesign-examples/nbscripts/gen_toc.py
+++ /dev/null
@@ -1,40 +0,0 @@
-#!/usr/bin/env python
-
-import sys, os
-from nbformat import v4
-
-def parse_line(line):
-    if not line.startswith('#'):
-        return None
-
-    ilevel = 0
-    for char in line:
-        if char == '#': ilevel += 1
-        else: break
-
-    name = line[ilevel:].strip()
-    return ilevel, name
-
-
-if __name__ == '__main__':
-    with open(sys.argv[1], 'r') as nbfile:
-        nb = v4.reads(nbfile.read())
-
-    print 'Contents\n=======\n---'
-
-    for cell in nb.cells:
-        if cell['cell_type'] == 'markdown':
-            for line in cell['source'].splitlines():
-                header = parse_line(line)
-                if header is None: continue
-
-                ilevel, name = header
-                print '  '*(ilevel-1) + ' - [%s](#%s)'%(name, name.replace(' ','-'))
-
-
-
-
-
-
-
-
diff --git a/moldesign-examples/nbscripts/strip_nb_output.py b/moldesign-examples/nbscripts/strip_nb_output.py
deleted file mode 100755
index 8356ce0..0000000
--- a/moldesign-examples/nbscripts/strip_nb_output.py
+++ /dev/null
@@ -1,40 +0,0 @@
-#!/usr/bin/env python
-"""strip outputs from an IPython Notebook
-
-Opens a notebook, strips its output, and writes the outputless version to the original file.
-
-Useful mainly as a git pre-commit hook for users who don't want to track output in VCS.
-
-This does mostly the same thing as the `Clear All Output` command in the notebook UI.
-
-Adapted from rom https://gist.github.com/minrk/6176788 to work with
-git filter driver
-FROM https://github.com/cfriedline/ipynb_template/blob/master/nbstripout
-"""
-import sys
-
-from nbformat import v4
-
-
-def strip_output(nb):
-    """strip the outputs from a notebook object"""
-    nb.metadata.pop('widgets', None)
-
-    for cell in nb.cells:
-        if 'outputs' in cell:
-            cell['outputs'] = []
-        if 'execution_count' in cell:
-            cell['execution_count'] = None
-        if 'metadata' in cell:
-            cell['metadata'] = {}
-    return nb
-
-if __name__ == '__main__':
-    nb = v4.reads(sys.stdin.read())
-    nb = strip_output(nb)
-    output = v4.writes(nb)
-    if type(output) == unicode:
-        output = output.encode('utf-8')
-    sys.stdout.write(output)
-
-

From 0e4f1f434a20fd3829118e81ad1aaf82f759ba62 Mon Sep 17 00:00:00 2001
From: Dayeong Lee 
Date: Tue, 11 Apr 2017 10:10:49 -0700
Subject: [PATCH 44/45] Updated test

---
 moldesign/_tests/test_mm.py | 62 +++++++++++++++++++++----------------
 1 file changed, 35 insertions(+), 27 deletions(-)

diff --git a/moldesign/_tests/test_mm.py b/moldesign/_tests/test_mm.py
index 1bbcb97..bcfbca7 100644
--- a/moldesign/_tests/test_mm.py
+++ b/moldesign/_tests/test_mm.py
@@ -123,45 +123,53 @@ def test_minimization_reduces_energy(objkey, request):
     traj = mol.minimize()
     assert mol.calculate_potential_energy() < e1
 
-
-
 @typedfixture('hasmodel')
-def protein_stripped_lammps_amber_forcefield():
+def protein_stripped_amber_forcefield_lammps():
     mol = mdt.from_pdb('1yu8')
     mol = mdt.Molecule([res for res in mol.residues if res.type == "protein"])
     newmol = mdt.assign_forcefield(mol)
+    
+    # Set Potential energy model
     newmol.set_energy_model(mdt.models.LAMMPSPotential)
+    newmol.calculate()
+    
+    # Set Interactive energy model
+    newmol.set_energy_model(mdt.models.LAMMPSInteractive)
+    newmol.calculate()
+    newmol.energy_model.apply_force(atoms=newmol.atoms[11:20], vector=[10.0, 10.0, 0.0] * u.kcalpermol / u.angstrom)
+    newmol.energy_model.reset_force()
     return newmol
 
 @typedfixture('hasmodel')
-def protein_lammps_amber_forcefield():
+def protein_amber_forcefield_lammps():
     mol = mdt.from_pdb('1yu8')
     newmol = mdt.assign_forcefield(mol)
+    
+    # Set Potential energy model
     newmol.set_energy_model(mdt.models.LAMMPSPotential)
+    newmol.calculate()
+    
+    # Set Interactive energy model
+    newmol.set_energy_model(mdt.models.LAMMPSInteractive)
+    newmol.calculate()
+    newmol.energy_model.apply_force(atoms=newmol.atoms[11:20], vector=[10.0, 10.0, 0.0] * u.kcalpermol / u.angstrom)
+    newmol.energy_model.reset_force()
     return newmol
 
-# TODO
-def test_lammps_shake_constrain_hbonds(protein_stripped_lammps_amber_forcefield):
-    mdmol = protein_stripped_lammps_amber_forcefield
-    hydrogens = [atom for atom in mdmol.atoms if atom.atnum == 1]
-    dist_before = []
-    for atom in hydrogens:
-        assert atom.num_bonds ==1
-        d = atom.distance(atom.bonded_atoms[0])
-        dist_before.append(d)
+def test_lammps_shake_constrain_hbonds(protein_stripped_amber_forcefield_lammps):
+    mdmol = protein_stripped_amber_forcefield_lammps
+    mol = mdt.from_pdb('1yu8')
+    newmol = mdt.assign_forcefield(mol)
+    newmol.set_energy_model(mdt.models.LAMMPSPotential)
+    
+    # Test without constraints
+    mdmol.set_integrator(mdt.integrators.LAMMPSLangevin, timestep=2.0*u.fs, temperature=300*u.kelvin, frame_interval=10.0*u.fs, constrain_hbonds=False, constrain_water=False)
+    traj = mdmol.run(1000*u.fs)
    
-    mdmol.set_integrator(mdt.integrators.LAMMPSNvt, timestep=2.0*u.fs, temperature=300*u.kelvin, frame_interval=10.0*u.fs)
-    mdmol.run(100.0*u.fs)
+    assert len(traj) > 0
     
-    numNonConstrained = 0
-    for idx, atom in enumerate(hydrogens):
-        assert atom.num_bonds ==1
-        d = atom.distance(atom.bonded_atoms[0])
-        if abs(d-dist_before[idx]).value_in(u.angstrom) > 0.0001:
-            numNonConstrained += 1
-
-    assert numNonConstrained < len(hydrogens)*0.1
-
-# # TODO:
-# def test_lammps_shake_constrain_water(protein_lammps_amber_forcefield):
-
+    # Test with constraints. Should raise NotImplementedError
+    mdmol.set_integrator(mdt.integrators.LAMMPSLangevin, timestep=2.0*u.fs, temperature=300*u.kelvin, frame_interval=10.0*u.fs, constrain_hbonds=True, constrain_water=True)
+    with pytest.raises(NotImplementedError):
+	traj = mdmol.run(1000*u.fs);
+ 

From 72100465917acdb814195607f577aceaa862e63d Mon Sep 17 00:00:00 2001
From: Dayeong Lee 
Date: Tue, 11 Apr 2017 12:06:05 -0700
Subject: [PATCH 45/45] Fixed error caused by merging master. Now directly
 access parmed object.

---
 moldesign/models/lammps_model.py | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/moldesign/models/lammps_model.py b/moldesign/models/lammps_model.py
index 8c3341a..45d9b69 100644
--- a/moldesign/models/lammps_model.py
+++ b/moldesign/models/lammps_model.py
@@ -140,7 +140,7 @@ def _create_lammps(self):
         """
     
         # Ensure force fields are assigned 
-        if 'amber_params' not in self.mol.ff:
+        if self.mol.ff is None or self.mol.ff.parmed_obj is None:
             raise NotImplementedError('Assign forcefield parameters to the system')
 
         # initialize lammps object
@@ -181,9 +181,8 @@ def _get_lammps_data(self):
         Parse molecule and force fields info to generate a formatted data
 
         """    
-        # Create parmed object
-        self.mol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')
-        parmedmol = med.load_file('/tmp/tmp.prmtop')
+
+        parmedmol = self.mol.ff.parmed_obj
 
          # Get non-bond atom types
         parmedmol.fill_LJ()

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z^}IYy
z;J+4ol=-32Rb-m8lghj?MyF$%9o~|44;ZFM*4X&l-yqS0*Zal#t7`7Cr9CB*A%>rJ2Y98mb4tY=(EFS>(`y>1Hq7X6^M$qC=w;_0R1XC_6us_zwg6#=@X9R7_0KN`$Xd4MJ~f#)vZaY
z{sGq8Z5zad0l81$eSh))6C!2s?2~W!S`RcSm^yzx^$}0cx`Lfy*<&OHr=yKj!8eva
z88bi64$`cgJZ(oMK%fiGKN8Df-P0s%&q@{Aw)4;bu!#x`&C=_l&zTpe*4?p$NuK4#
z@E!J0*9>#;HCDTlfhei%C@H^(q~(qm9?_8S~PqPQ>&)(x_E
zo0}0$^b5Vz3&ffzDCSJn1i7lAu4CT9f{c17$h(qk7zpjFF$p`XXzPF3^cruOd?lN}TuoV;9gV-U*(RJimLbvy
zy`13VYgbDzEZS=^1P0b?*Q9BB=1KBFk%ywHvB9%5uGE2}cZ_IO-zlu9)kejb`KOv|1AU5eA-^pu^(ek!YL>OJ4$Xwc(i
zUA~LAZwdxRj|VLdSyrzw8N=NN9LagW6MWjb%043*%f6#IYpF^2uG)r-lByyZ(i9hw
z^Iq*lj(^8iOo5+|UuCfn_C>io=EHsX@Eqrut8>Q>dW}oMQifl-WMBZ$<1dPi$Em6U
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zK5vL%FFnHX(u+L1YM9MiqZz)6`v(4;CifhZ8u&TMRDI|^Dwwj#zRn0N@DmjU
z1a8;J2v3Lv906LwX>-$Il#p4PM4ge2pLyF)3uQ9?Hj>NHm#U?)`$hZeIKT^hS{ZF4
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Q<^euSbLjcf-&~{q1&^^R$N&HU

literal 0
HcmV?d00001

diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
new file mode 100644
index 0000000..e30419a
--- /dev/null
+++ b/moldesign-examples/log.lammps
@@ -0,0 +1,127 @@
+LAMMPS (17 Nov 2016)
+units real
+atom_style full
+pair_style lj/charmm/coul/long 8.0 10.0 10.0
+bond_style harmonic
+angle_style harmonic
+dihedral_style charmm
+improper_style harmonic
+kspace_style pppm 0.0001
+read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpwolwJo/data.lammps_molecule
+  orthogonal box = (-7.11899 -0.265 7.09693) to (29.2502 30.5096 37.4841)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1289 atoms
+  reading velocities ...
+  1289 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  28 = max dihedrals/atom
+  reading bonds ...
+  1300 bonds
+  reading angles ...
+  1862 angles
+  reading dihedrals ...
+  4484 dihedrals
+  4 = max # of 1-2 neighbors
+  9 = max # of 1-3 neighbors
+  19 = max # of 1-4 neighbors
+  21 = max # of special neighbors
+info system
+info system
+print "$(x[1013])"
+8.8770000000000006679
+print "$(y[1013])"
+11.102999999999999758
+print "$(z[1013])"
+14.169000000000000483
+info system
+info system
+print "$(vx[1013])"
+0
+print "$(vy[1013])"
+0
+print "$(vz[1013])"
+0
+info system
+info system
+print "$(fx[1013])"
+0
+print "$(fy[1013])"
+0
+print "$(fz[1013])"
+0
+thermo_style custom step temp pe etotal
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+PPPM initialization ...
+WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6 -> bins = 7 6 6
+Memory usage per processor = 18.6286 Mbytes
+Step Temp PotEng TotEng 
+       0            0    -4179.444    -4179.444 
+Loop time of 9.53674e-07 on 1 procs for 0 steps with 1289 atoms
+
+104.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Kspace  | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 9.537e-07  |            |       |100.00
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3690 ave 3690 max 3690 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    270269 ave 270269 max 270269 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 270269
+Ave neighs/atom = 209.673
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+print "$(pe)"
+-4179.4440241394422628
+info system
+info system
+print "$(vx[1005])"
+0
+print "$(vy[1005])"
+0
+print "$(vz[1005])"
+0
+info system
+info system
+set atom 1 x 10.367
+  1 settings made for x
+set atom 1 y 29.903
+  1 settings made for y
+set atom 1 z 18.753
+  1 settings made for z
+set atom 0 vx 0.0
+ERROR: Numeric index is out of bounds (../set.cpp:501)
diff --git a/moldesign-examples/nbscripts/gen_example_md.py b/moldesign-examples/nbscripts/gen_example_md.py
new file mode 100755
index 0000000..9687b81
--- /dev/null
+++ b/moldesign-examples/nbscripts/gen_example_md.py
@@ -0,0 +1,11 @@
+#!/usr/bin/env python
+import glob
+
+for f in glob.glob('Example*.ipynb'):
+    print '* [%s](%s)' % (f[:-6], f)
+
+print
+
+for f in glob.glob('Tutorial*.ipynb'):
+    print '* [%s](%s)' % (f[:-6], f)
+
diff --git a/moldesign-examples/nbscripts/gen_toc.py b/moldesign-examples/nbscripts/gen_toc.py
new file mode 100755
index 0000000..890eeac
--- /dev/null
+++ b/moldesign-examples/nbscripts/gen_toc.py
@@ -0,0 +1,40 @@
+#!/usr/bin/env python
+
+import sys, os
+from nbformat import v4
+
+def parse_line(line):
+    if not line.startswith('#'):
+        return None
+
+    ilevel = 0
+    for char in line:
+        if char == '#': ilevel += 1
+        else: break
+
+    name = line[ilevel:].strip()
+    return ilevel, name
+
+
+if __name__ == '__main__':
+    with open(sys.argv[1], 'r') as nbfile:
+        nb = v4.reads(nbfile.read())
+
+    print 'Contents\n=======\n---'
+
+    for cell in nb.cells:
+        if cell['cell_type'] == 'markdown':
+            for line in cell['source'].splitlines():
+                header = parse_line(line)
+                if header is None: continue
+
+                ilevel, name = header
+                print '  '*(ilevel-1) + ' - [%s](#%s)'%(name, name.replace(' ','-'))
+
+
+
+
+
+
+
+
diff --git a/moldesign-examples/nbscripts/strip_nb_output.py b/moldesign-examples/nbscripts/strip_nb_output.py
new file mode 100755
index 0000000..8356ce0
--- /dev/null
+++ b/moldesign-examples/nbscripts/strip_nb_output.py
@@ -0,0 +1,40 @@
+#!/usr/bin/env python
+"""strip outputs from an IPython Notebook
+
+Opens a notebook, strips its output, and writes the outputless version to the original file.
+
+Useful mainly as a git pre-commit hook for users who don't want to track output in VCS.
+
+This does mostly the same thing as the `Clear All Output` command in the notebook UI.
+
+Adapted from rom https://gist.github.com/minrk/6176788 to work with
+git filter driver
+FROM https://github.com/cfriedline/ipynb_template/blob/master/nbstripout
+"""
+import sys
+
+from nbformat import v4
+
+
+def strip_output(nb):
+    """strip the outputs from a notebook object"""
+    nb.metadata.pop('widgets', None)
+
+    for cell in nb.cells:
+        if 'outputs' in cell:
+            cell['outputs'] = []
+        if 'execution_count' in cell:
+            cell['execution_count'] = None
+        if 'metadata' in cell:
+            cell['metadata'] = {}
+    return nb
+
+if __name__ == '__main__':
+    nb = v4.reads(sys.stdin.read())
+    nb = strip_output(nb)
+    output = v4.writes(nb)
+    if type(output) == unicode:
+        output = output.encode('utf-8')
+    sys.stdout.write(output)
+
+

From 7ef85484742a4766f3bc4c9db00bd263c7d92662 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Wed, 1 Feb 2017 15:39:13 -0800
Subject: [PATCH 05/45] Modified models file in accordance with the code review

---
 moldesign/models/lammps.py | 423 +++++++++++++++++++++----------------
 1 file changed, 242 insertions(+), 181 deletions(-)

diff --git a/moldesign/models/lammps.py b/moldesign/models/lammps.py
index 4090c01..e97817f 100644
--- a/moldesign/models/lammps.py
+++ b/moldesign/models/lammps.py
@@ -15,12 +15,18 @@
 from cStringIO import StringIO
 
 import moldesign.molecules
+import moldesign.units as u
+
 from moldesign import compute
 from moldesign import forcefields as ff
 
 from moldesign.utils import from_filepath
 
 from lammps import lammps, PyLammps
+import parmed as med
+
+import tempfile
+import os
 
 def exports(o):
     __all__.append(o.__name__)
@@ -49,15 +55,26 @@ class LAMMPSPotential(EnergyModelBase):
     # calculate potential energy and force
     def calculate(self, requests):
         
-        lammps_system = self.lammps_system
-        lammps_system.run(500)
-        pe = lammps_system.eval("pe")
-        forceArray = []
-        for i in range(0, lammps_system.atoms.natoms):
-            forceArray.append(self.lammps_system.atoms[i].force)
-        return {'potential_energy': pe,
-                'forces': forceArray}
+        # Recreate system if molecule changed
+        if(self._last_mol != self.mol):
+            self._create_system()
+
+        # Run for 0 fs duration to evaluate system
+        my_lmps = self.lammps_system
+        my_lmps.run(0)
+
+        # Evaluate potential energy and forces
+        pe = my_lmps.eval("pe")
+        force_array = []
+        for i in range(0, my_lmps.atoms.natoms):
+            force_array.append(self.my_lmps.atoms[i].force)
+        return {'potential_energy': pe * u.kcalpermol,
+                'forces': force_array * u.kcalpermol / u.angstrom}
+    
+    """
+        Prepare the LAMMPS model
         
+    """    
     def prep(self, force=False):
         """
         Drive the construction of the LAMMPS simulation
@@ -73,6 +90,14 @@ def prep(self, force=False):
     #################################################
     # "Private" methods for managing LAMMPS are below
     
+    """
+        Create a LAMMPS system. Use MDT molecule object to construct a LAMMPS system
+        
+        Arguments:
+            run_for (int): number of timesteps OR amount of time to run for
+            self.params.timestep (float): timestep length
+
+    """
     def _create_system(self):
         
         # Ensure force fields are assigned 
@@ -82,36 +107,45 @@ def _create_system(self):
         # Store the PRMTOP file if ff are assigned and use it to create lammps molecule data
         self.mol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')
 
-        import parmed as med
         parmedmol = med.load_file('/tmp/tmp.prmtop')
 
+        # initialize lammps object
         lmp = lammps()
-        L = PyLammps(ptr=lmp)
+        pylmp = PyLammps(ptr=lmp)
         
-        dataPath = _create_lammps_data(parmedmol)
+        # create temporary file system
+        tmpdir = tempfile.mkdtemp()
+        saved_umask = os.umask(0077)
+
+        dataPath = _create_lammps_data(tmpdir, parmedmol)
         print 'Created LAMMPS data'
 
-        L.command("units real")
-        L.command("atom_style full")
-        L.command("pair_style lj/charmm/coul/long 8.0 10.0 10.0")
-        L.command("bond_style harmonic")
-        L.command("angle_style harmonic")
-        L.command("dihedral_style charmm")
-        L.command("improper_style harmonic")
-        L.command("kspace_style pppm 0.0001")
-        L.command("read_data " + dataPath)
+        pylmp.command("units real")
+        pylmp.command("atom_style full")
+        pylmp.command("pair_style lj/charmm/coul/long 8.0 10.0 10.0")
+        pylmp.command("bond_style harmonic")
+        pylmp.command("angle_style harmonic")
+        pylmp.command("dihedral_style charmm")
+        pylmp.command("improper_style harmonic")
+        pylmp.command("kspace_style pppm 0.0001")
+        pylmp.command("read_data " + dataPath)
+
+        # securely remove temporary filesystem
+        os.remove(dataPath)
+        os.umask(saved_umask)
+        os.rmdir(tmpdir)
         
         # NOTE: Do we want this?
-        L.command("neighbor " + str(self.params.skin) + " bin")
+        pylmp.command("neighbor " + str(self.params.skin) + " bin")
         
-        L.command("thermo_style custom step temp pe etotal")
+        pylmp.command("thermo_style custom step temp pe etotal")
         # NOTE: By default, time step is 10.0
-        L.command("thermo 10")
+        pylmp.command("thermo 10")
         
         # group hbonds
         hbond_lj_types = _group_hbonds(parmedmol)
         if len(hbond_lj_types) > 0:
-            L.command("group hbond type " + hbond_lj_types)
+            pylmp.command("group hbond type " + hbond_lj_types)
             self.group_hbond = True
         else:
             self.group_hbond = False
@@ -119,15 +153,22 @@ def _create_system(self):
         # group water
         water_res = _group_water(parmedmol)
         if len(water_res) > 0:
-            L.command("group water molecule " + water_res)
+            pylmp.command("group water molecule " + water_res)
             self.group_water = True
         else:
             self.group_water = False
 
-        self.lammps_system = L
-        print 'Created LAMMPS object'
+        self.lammps_system = pylmp
+        self._last_mol = self.mol #Keep track of last molecule that was used to create the LAMMPS system 
     
 
+    """
+        Get indices of non-bond atom types that contain hydrogen bonds
+        
+        Arguments:
+            parmed: parmed struct to iterate through all nonbond types to find hbonds
+
+    """
     def _group_hbonds(parmedmol):
         hbond_group = ""
         
@@ -139,6 +180,14 @@ def _group_hbonds(parmedmol):
                 hbond_group = hbond_group + " " + str(nonbond_idx)
         return hbond_group
 
+
+    """
+        Get indices of residues that are type 'water'
+       
+        Arguments:
+            parmed: parmed struct to iterate through all residues to find water residues
+
+    """
     def _group_water(parmedmol):
         min_index = sys.maxint;
         max_index = 0;
@@ -183,188 +232,200 @@ def _group_water(parmedmol):
 
     # See http://parmed.github.io/ParmEd/html/index.html for ParmEd units
 
-    def _create_lammps_data(parmedmol):
-        
-        
-        # print description
-        lammps_data.write("LAMMPS Description\r\n\r\n")
-        lammps_data.write("{0} atoms\r\n" .format(len(parmedmol.atoms)))
-        lammps_data.write("{0} bonds\r\n" .format(len(parmedmol.bonds)))
-        lammps_data.write("{0} angles\r\n" .format(len(parmedmol.angles)))
-        lammps_data.write("{0} dihedrals\r\n" .format(len(parmedmol.dihedrals)))
-        lammps_data.write("{0} impropers\r\n" .format(len(parmedmol.impropers)))
-        
-        lammps_data.write("\r\n")
-        
-        # Get non-bond atom types
-        max_idx = 0
-        for nonbond_idx in parmedmol.LJ_types.itervalues():
-            if(nonbond_idx > max_idx):
-                max_idx = nonbond_idx
-
-        lammps_data.write("{0} atom types\r\n" .format(max_idx))
-        lammps_data.write("{0} bond types\r\n" .format(len(parmedmol.bond_types)))
-        lammps_data.write("{0} angle types\r\n" .format(len(parmedmol.angle_types)))
-        lammps_data.write("{0} dihedral types\r\n" .format(len(parmedmol.dihedral_types)))
-        lammps_data.write("{0} improper types\r\n" .format(len(parmedmol.improper_types)))
-        
-        lammps_data.write("\r\n")
-
-        # calculate lo and hi coordinates for Box size
-        xlo = xhi = ylo = yhi = zlo = zhi = None
-        for atom in self.mol.atoms:
-            if xlo == None:
-                xlo = atom.x.value_in(u.angstrom)
-                xhi = atom.x.value_in(u.angstrom)
-                ylo = atom.y.value_in(u.angstrom)
-                yhi = atom.y.value_in(u.angstrom)
-                zlo = atom.z.value_in(u.angstrom)
-                zhi = atom.z.value_in(u.angstrom)
-            else:
-                xlo = min(xlo, atom.x.value_in(u.angstrom))
-                xhi = max(xhi, atom.x.value_in(u.angstrom))
-                ylo = min(ylo, atom.y.value_in(u.angstrom))
-                yhi = max(yhi, atom.y.value_in(u.angstrom))
-                zlo = min(zlo, atom.z.value_in(u.angstrom))
-                zhi = max(zhi, atom.z.value_in(u.angstrom))
-
-        lammps_data.write("{0} {1} xlo xhi\r\n" .format(xlo, xhi))
-        lammps_data.write("{0} {1} ylo yhi\r\n" .format(ylo, yhi))
-        lammps_data.write("{0} {1} zlo zhi\r\n" .format(zlo, zhi))
-        
-        lammps_data.write("\r\n")
-
-
-        # print masses -- Number of atom types
-        lammps_data.write("Masses\r\n\r\n")
-        for i in range(1, max_idx+1):
-            for atom in parmedmol.atoms:
-                if atom.nb_idx == i:
-                    lammps_data.write("{0} {1}\r\n" .format(i, atom.mass))
-                    break
-        
-        lammps_data.write("\r\n")
+    """
+        Create a data. file that contains all necessary information regarding the molecule
+        in order to create the appropirate LAMMPS system for it
         
+        Arguments:
+            tmpdir: temporary directory to store the data file
+            parmed: parmed struct to iterate through all nonbond types to find hbonds
 
-        # Pair Coeffs -- Number of atom types
-        lammps_data.write("Pair Coeffs\r\n\r\n")
-        for i in range(1, max_idx+1):
-            for atom in parmedmol.atoms:
-                if atom.nb_idx == i:
-                    lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(i, atom.epsilon, atom.sigma, 
-                                                                        atom.epsilon_14, atom.sigma_14))
-                    break
-        
-        lammps_data.write("\r\n")
+    """
+    def _create_lammps_data(tmpdir, parmedmol):
         
-
-        # Bond Coeffs - Harmonic
-        if parmedmol.bond_types:
-            lammps_data.write("Bond Coeffs\r\n\r\n")
-            for bt in parmedmol.bond_types:
-                lammps_data.write("{0} {1} {2}\r\n" .format(bt.idx+1, bt.k, bt.req))
+        predictable_filename = 'data.lammps_mol'
+        path = os.path.join(tmpdir, predictable_filename)
+
+        with open(path, "w") as lammps_data:   
+
+            # print description
+            lammps_data.write("LAMMPS Description\r\n\r\n")
+            lammps_data.write("{0} atoms\r\n" .format(len(parmedmol.atoms)))
+            lammps_data.write("{0} bonds\r\n" .format(len(parmedmol.bonds)))
+            lammps_data.write("{0} angles\r\n" .format(len(parmedmol.angles)))
+            lammps_data.write("{0} dihedrals\r\n" .format(len(parmedmol.dihedrals)))
+            lammps_data.write("{0} impropers\r\n" .format(len(parmedmol.impropers)))
+            
+            lammps_data.write("\r\n")
+            
+            # Get non-bond atom types
+            max_idx = 0
+            for nonbond_idx in parmedmol.LJ_types.itervalues():
+                if(nonbond_idx > max_idx):
+                    max_idx = nonbond_idx
+
+            lammps_data.write("{0} atom types\r\n" .format(max_idx))
+            lammps_data.write("{0} bond types\r\n" .format(len(parmedmol.bond_types)))
+            lammps_data.write("{0} angle types\r\n" .format(len(parmedmol.angle_types)))
+            lammps_data.write("{0} dihedral types\r\n" .format(len(parmedmol.dihedral_types)))
+            lammps_data.write("{0} improper types\r\n" .format(len(parmedmol.improper_types)))
             
             lammps_data.write("\r\n")
 
-
-        # Angle Coeffs - Harmonic
-        if parmedmol.angle_types:
-            lammps_data.write("Angle Coeffs\r\n\r\n")
-            for at in parmedmol.angle_types:
-                lammps_data.write("{0} {1} {2}\r\n" .format(at.idx+1, at.k, at.theteq))
-           
+            # calculate lo and hi coordinates for Box size
+            xlo = xhi = ylo = yhi = zlo = zhi = None
+            for atom in self.mol.atoms:
+                if xlo == None:
+                    xlo = atom.x.value_in(u.angstrom)
+                    xhi = atom.x.value_in(u.angstrom)
+                    ylo = atom.y.value_in(u.angstrom)
+                    yhi = atom.y.value_in(u.angstrom)
+                    zlo = atom.z.value_in(u.angstrom)
+                    zhi = atom.z.value_in(u.angstrom)
+                else:
+                    xlo = min(xlo, atom.x.value_in(u.angstrom))
+                    xhi = max(xhi, atom.x.value_in(u.angstrom))
+                    ylo = min(ylo, atom.y.value_in(u.angstrom))
+                    yhi = max(yhi, atom.y.value_in(u.angstrom))
+                    zlo = min(zlo, atom.z.value_in(u.angstrom))
+                    zhi = max(zhi, atom.z.value_in(u.angstrom))
+
+            lammps_data.write("{0} {1} xlo xhi\r\n" .format(xlo, xhi))
+            lammps_data.write("{0} {1} ylo yhi\r\n" .format(ylo, yhi))
+            lammps_data.write("{0} {1} zlo zhi\r\n" .format(zlo, zhi))
+            
             lammps_data.write("\r\n")
 
 
-        # Dihedral Coeffs - Charmm
-        if parmedmol.dihedral_types:
-            lammps_data.write("Dihedral Coeffs\r\n\r\n")
-            for dt in parmedmol.dihedral_types:
-                lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(dt.idx+1, dt.phi_k, dt.per, 
-                    (180 if dt.phase >= 180 else 0), 
-                    (1.0 if dt.scnb == 1.0 else 0.0)))
+            # print masses -- Number of atom types
+            lammps_data.write("Masses\r\n\r\n")
+            for i in range(1, max_idx+1):
+                for atom in parmedmol.atoms:
+                    if atom.nb_idx == i:
+                        lammps_data.write("{0} {1}\r\n" .format(i, atom.mass))
+                        break
             
             lammps_data.write("\r\n")
+            
 
-
-        # Improper Coeffs - Harmonic
-        if parmedmol.improper_types:
-            lammps_data.write("Improper Coeffs\r\n\r\n")
-            for it in parmedmol.improper_types:
-                print
-                lammps_data.write("{0} {1} {2}\r\n" .format(it.idx+1, it.psi_k, it.psi_eq))
+            # Pair Coeffs -- Number of atom types
+            lammps_data.write("Pair Coeffs\r\n\r\n")
+            for i in range(1, max_idx+1):
+                for atom in parmedmol.atoms:
+                    if atom.nb_idx == i:
+                        lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(i, atom.epsilon, atom.sigma, 
+                                                                            atom.epsilon_14, atom.sigma_14))
+                        break
             
             lammps_data.write("\r\n")
+            
 
+            # Bond Coeffs - Harmonic
+            if parmedmol.bond_types:
+                lammps_data.write("Bond Coeffs\r\n\r\n")
+                for bt in parmedmol.bond_types:
+                    lammps_data.write("{0} {1} {2}\r\n" .format(bt.idx+1, bt.k, bt.req))
+                
+                lammps_data.write("\r\n")
 
-        # print atoms
-        lammps_data.write("Atoms\r\n\r\n")
-        for atom in parmedmol.atoms:
-            lammps_data.write("{0} {1} {2} {3} " .format(atom.idx+1, atom.residue.idx, atom.nb_idx, atom.charge))
-            if not self.mol.positions.any():        
-                lammps_data.write("{0} {1} {2} " .format(0.00, 0.00, 0.00))        
-            else:
-                pos = self.mol.positions[atom.idx]
-                lammps_data.write("{0} {1} {2} " .format(pos[0].value_in(u.angstrom), pos[1].value_in(u.angstrom), 
-                    pos[2].value_in(u.angstrom)))
-            lammps_data.write("{0} {1} {2}\r\n" .format(0, 0, 0)) # nx, ny, nz not defined    
-
-        lammps_data.write("\r\n")
-
-
-        # print velocities
-        lammps_data.write("Velocities\r\n\r\n")
-        for atom in self.mol.atoms:
-            xvel = atom.vx.value_in(u.angstrom/u.fs)
-            yvel = atom.vy.value_in(u.angstrom/u.fs)
-            zvel = atom.vz.value_in(u.angstrom/u.fs)
-            lammps_data.write("{0} {1} {2} {3}\r\n" .format(atom.index+1, xvel, yvel, zvel))
-            
-        lammps_data.write("\r\n")
 
+            # Angle Coeffs - Harmonic
+            if parmedmol.angle_types:
+                lammps_data.write("Angle Coeffs\r\n\r\n")
+                for at in parmedmol.angle_types:
+                    lammps_data.write("{0} {1} {2}\r\n" .format(at.idx+1, at.k, at.theteq))
+               
+                lammps_data.write("\r\n")
 
-        # print bonds
-        lammps_data.write("Bonds\r\n\r\n")
-        for idx, bond in enumerate(parmedmol.bonds):
-            lammps_data.write("{0} {1} {2} {3}\r\n" .format(idx+1, bond.type.idx+1, 
-              bond.atom1.idx+1, bond.atom2.idx+1))
-            
-        lammps_data.write("\r\n")
 
+            # Dihedral Coeffs - Charmm
+            if parmedmol.dihedral_types:
+                lammps_data.write("Dihedral Coeffs\r\n\r\n")
+                for dt in parmedmol.dihedral_types:
+                    lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(dt.idx+1, dt.phi_k, dt.per, 
+                        (180 if dt.phase >= 180 else 0), 
+                        (1.0 if dt.scnb == 1.0 else 0.0)))
+                
+                lammps_data.write("\r\n")
 
-        # print angles
-        lammps_data.write("Angles\r\n\r\n")
-        for idx, angle in enumerate(parmedmol.angles):
-            lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(idx+1, angle.type.idx+1,
-              angle.atom1.idx+1, 
-              angle.atom2.idx+1, angle.atom3.idx+1))
-            
-        lammps_data.write("\r\n")
+
+            # Improper Coeffs - Harmonic
+            if parmedmol.improper_types:
+                lammps_data.write("Improper Coeffs\r\n\r\n")
+                for it in parmedmol.improper_types:
+                    print
+                    lammps_data.write("{0} {1} {2}\r\n" .format(it.idx+1, it.psi_k, it.psi_eq))
+                
+                lammps_data.write("\r\n")
+
+
+            # print atoms
+            lammps_data.write("Atoms\r\n\r\n")
+            for atom in parmedmol.atoms:
+                lammps_data.write("{0} {1} {2} {3} " .format(atom.idx+1, atom.residue.idx, atom.nb_idx, atom.charge))
+                if not self.mol.positions.any():        
+                    lammps_data.write("{0} {1} {2} " .format(0.00, 0.00, 0.00))        
+                else:
+                    pos = self.mol.positions[atom.idx]
+                    lammps_data.write("{0} {1} {2} " .format(pos[0].value_in(u.angstrom), pos[1].value_in(u.angstrom), 
+                        pos[2].value_in(u.angstrom)))
+                lammps_data.write("{0} {1} {2}\r\n" .format(0, 0, 0)) # nx, ny, nz not defined    
+
+            lammps_data.write("\r\n")
 
 
-        # print dihedrals
-        if parmedmol.dihedrals:
-            lammps_data.write("Dihedrals\r\n\r\n")
-            for idx, di in enumerate(parmedmol.dihedrals):
-                lammps_data.write("{0} {1} {2} {3} {4} {5}\r\n" .format(idx+1, di.type.idx+1, 
-                  di.atom1.idx+1, di.atom2.idx+1, 
-                  di.atom3.idx+1, di.atom4.idx+1))
+            # print velocities
+            lammps_data.write("Velocities\r\n\r\n")
+            for atom in self.mol.atoms:
+                xvel = atom.vx.value_in(u.angstrom/u.fs)
+                yvel = atom.vy.value_in(u.angstrom/u.fs)
+                zvel = atom.vz.value_in(u.angstrom/u.fs)
+                lammps_data.write("{0} {1} {2} {3}\r\n" .format(atom.index+1, xvel, yvel, zvel))
                 
             lammps_data.write("\r\n")
 
 
-        # print impropers
-        if parmedmol.impropers:
-            lammps_data.write("Impropers\r\n\r\n")
-            for im in parmedmol.impropers:
-                lammps_data.write("{0} {1} {2} {3} {4} {5}\r\n" .format(im.idx+1, im.type.idx+1, 
-                  im.atom1.idx+1, im.atom2.idx+1, 
-                  im.atom3.idx+1, im.atom4.idx+1))
-            
+            # print bonds
+            lammps_data.write("Bonds\r\n\r\n")
+            for idx, bond in enumerate(parmedmol.bonds):
+                lammps_data.write("{0} {1} {2} {3}\r\n" .format(idx+1, bond.type.idx+1, 
+                  bond.atom1.idx+1, bond.atom2.idx+1))
+                
             lammps_data.write("\r\n")
 
+
+            # print angles
+            lammps_data.write("Angles\r\n\r\n")
+            for idx, angle in enumerate(parmedmol.angles):
+                lammps_data.write("{0} {1} {2} {3} {4}\r\n" .format(idx+1, angle.type.idx+1,
+                  angle.atom1.idx+1, 
+                  angle.atom2.idx+1, angle.atom3.idx+1))
+                
+            lammps_data.write("\r\n")
+
+
+            # print dihedrals
+            if parmedmol.dihedrals:
+                lammps_data.write("Dihedrals\r\n\r\n")
+                for idx, di in enumerate(parmedmol.dihedrals):
+                    lammps_data.write("{0} {1} {2} {3} {4} {5}\r\n" .format(idx+1, di.type.idx+1, 
+                      di.atom1.idx+1, di.atom2.idx+1, 
+                      di.atom3.idx+1, di.atom4.idx+1))
+                    
+                lammps_data.write("\r\n")
+
+
+            # print impropers
+            if parmedmol.impropers:
+                lammps_data.write("Impropers\r\n\r\n")
+                for im in parmedmol.impropers:
+                    lammps_data.write("{0} {1} {2} {3} {4} {5}\r\n" .format(im.idx+1, im.type.idx+1, 
+                      im.atom1.idx+1, im.atom2.idx+1, 
+                      im.atom3.idx+1, im.atom4.idx+1))
+                
+                lammps_data.write("\r\n")
+
         
-        lammps_data.close()
-        return filePath
+        return path
 
 

From c53274e3757f484b13b7967b381d4664826abb1f Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Wed, 1 Feb 2017 16:39:17 -0800
Subject: [PATCH 06/45] example for lammps usage

---
 moldesign-examples/Untitled.ipynb | 319 +++++++++++++++++++-----------
 moldesign-examples/log.lammps     | 123 +++++++-----
 2 files changed, 285 insertions(+), 157 deletions(-)

diff --git a/moldesign-examples/Untitled.ipynb b/moldesign-examples/Untitled.ipynb
index 4b981e3..88040a2 100644
--- a/moldesign-examples/Untitled.ipynb
+++ b/moldesign-examples/Untitled.ipynb
@@ -25,19 +25,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 6,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "#mdt.configure()\n",
-    "u."
+    "#mdt.configure()\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": 7,
    "metadata": {
     "collapsed": false
    },
@@ -48,7 +47,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": 8,
    "metadata": {
     "collapsed": false
    },
@@ -80,7 +79,7 @@
        "<1yu8 (Molecule), 600 atoms>"
       ]
      },
-     "execution_count": 4,
+     "execution_count": 8,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -92,7 +91,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
@@ -100,7 +99,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "2e63afa9381f45e3932454fefbad2a23"
+       "model_id": "e80ad36f82394c6fa0bf86ea8dece06c"
       }
      },
      "metadata": {},
@@ -114,7 +113,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 10,
    "metadata": {
     "collapsed": false
    },
@@ -125,7 +124,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
@@ -140,7 +139,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "1ec62258d63146c08f90e59e0ac8d3a0"
+       "model_id": "cb7226d0596a421197ee11ea965cbe69"
       }
      },
      "metadata": {},
@@ -153,7 +152,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 12,
    "metadata": {
     "collapsed": false
    },
@@ -165,7 +164,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 13,
    "metadata": {
     "collapsed": false
    },
@@ -176,7 +175,7 @@
        "0"
       ]
      },
-     "execution_count": 9,
+     "execution_count": 13,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -189,7 +188,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 14,
    "metadata": {
     "collapsed": false
    },
@@ -210,7 +209,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 15,
    "metadata": {
     "collapsed": true
    },
@@ -223,7 +222,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 16,
    "metadata": {
     "collapsed": false
    },
@@ -446,7 +445,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 17,
    "metadata": {
     "collapsed": false
    },
@@ -455,7 +454,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpwolwJo/data.lammps_molecule\n"
+      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmprmpMu4/data.lammps_molecule\n"
      ]
     }
    ],
@@ -470,12 +469,13 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 42,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
+    "import sys\n",
     "def prepareLammps(dataPath):\n",
     "    L.command(\"units real\")\n",
     "    L.command(\"atom_style full\")\n",
@@ -492,6 +492,21 @@
     "    L.command(\"thermo_style custom step temp pe etotal\")\n",
     "    #L.command(\"thermo \" + str(outputFreq))\n",
     "\n",
+    "def groupWater(parmedmol):\n",
+    "    min_index = sys.maxint;\n",
+    "    max_index = 0;\n",
+    "    for res in parmedmol.residues:\n",
+    "        if res.name == 'WAT':\n",
+    "            if res.idx < min_index:\n",
+    "                min_index = res.idx\n",
+    "            elif res.idx > max_index:\n",
+    "                max_index = res.idx\n",
+    "\n",
+    "    water_group = \"\"\n",
+    "    if(min_index != sys.maxint):\n",
+    "        water_group = \"group water molecule <> {0} {1}\" .format(min_index, max_index)\n",
+    "\n",
+    "    return water_group\n",
     "            \n",
     "def groupHydrogens():\n",
     "    groupCommand = \"group hbonds type\"\n",
@@ -501,7 +516,7 @@
     "    L.command(groupCommand)\n",
     "    \n",
     "    \n",
-    "def runNvt(timeStep, temp, damp, outputFreq, applyShake):\n",
+    "def runNvt(timeStep, temp, damp, outputFreq, shakeHbonds, shakeWater):\n",
     "    L.command(\"neighbor 2.0 bin\")\n",
     "    #L.command(\"neigh_modify delay 5\")\n",
     "    L.command(\"timestep \" + str(round(timeStep,1)))\n",
@@ -509,15 +524,18 @@
     "    L.command(\"thermo \" + str(outputFreq))\n",
     "    nvt_command = \"fix 1 all nvt temp {0} {1} {2}\" .format(round(temp,1), round(temp,1), round(damp, 3))\n",
     "    L.command(nvt_command)\n",
-    "    if(applyShake):\n",
+    "    if(shakeHbonds):\n",
     "        groupHydrogens()\n",
     "        shake_command = \"fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31\"\n",
-    "        L.command(shake_command)\n"
+    "        L.command(shake_command)\n",
+    "    if(shakeWater):\n",
+    "        groupWater(parmedmol)\n",
+    "        shake_command = \"fix 2 water rattle 0.0001 20 0 t 5 6 m 1.0 a 31\"\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 24,
    "metadata": {
     "collapsed": false
    },
@@ -528,7 +546,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 25,
    "metadata": {
     "collapsed": false
    },
@@ -548,7 +566,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
+   "execution_count": 26,
    "metadata": {
     "collapsed": false
    },
@@ -563,7 +581,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 19,
+   "execution_count": 27,
    "metadata": {
     "collapsed": false
    },
@@ -575,7 +593,7 @@
       "Before Evaluation\n",
       "(8.877, 11.103, 14.169)\n",
       "(0.0, 0.0, 0.0)\n",
-      "(0.0, 0.0, 0.0)\n"
+      "(9.7611806407e-313, 9.9733802198e-313, 1.0185579799e-312)\n"
      ]
     }
    ],
@@ -588,7 +606,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": 28,
    "metadata": {
     "collapsed": false
    },
@@ -613,51 +631,21 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "if L.atoms[]\n",
-    "# copy molecule's positions and velocities to LAMMPS object\n",
-    "for atom in mdmol.atoms:\n",
-    "    #print atom.index\n",
-    "    L.atoms[atom.index].position = atom.position.value_in(u.angstrom)\n",
-    "    L.set(\"atom\", atom.index, \"vx\", atom.velocity[0].value_in(u.angstrom / u.femtoseconds))\n",
-    "    L.set(\"atom\", atom.index, \"vy\", atom.velocity[1].value_in(u.angstrom / u.femtoseconds))\n",
-    "    L.set(\"atom\", atom.index, \"vz\", atom.velocity[2].value_in(u.angstrom / u.femtoseconds))"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "print L.atoms.natoms"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 31,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
-   "source": [
-    "L.atoms[1288].position"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "(8.877, 11.103, 14.169)\n",
+      "(0.0, 0.0, 0.0)\n",
+      "(-7.6358182133318175, -7.891001958914227, 45.069846815993344)\n"
+     ]
+    }
+   ],
    "source": [
     "print L.atoms[1012].position\n",
     "print L.atoms[1012].velocity\n",
@@ -666,69 +654,80 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 33,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "LAMMPS output is captured by PyLammps wrapper\n"
+     ]
+    }
+   ],
    "source": [
-    "calculateEnergy(1.0, 10)\n",
-    "L.run(0)\n",
-    "print L.eval(\"pe\")\n",
-    "print L.atoms[1004].velocity"
+    "del L\n",
+    "del lmp\n",
+    "\n",
+    "lmp = lammps()\n",
+    "L = PyLammps(ptr=lmp)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 34,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpvO1faK/data.lammps_molecule\n"
+     ]
+    }
+   ],
    "source": [
-    "del L\n",
-    "del lmp\n",
+    "tmpdir = tempfile.mkdtemp()\n",
     "\n",
-    "lmp = lammps()\n",
-    "L = PyLammps(ptr=lmp)"
+    "saved_umask = os.umask(0077)\n",
+    "\n",
+    "path = formatLammpsData(tmpdir)\n",
+    "print path"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 35,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "prepareLammps(name)"
+    "prepareLammps(path)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 36,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Before Simulation\n",
+      "(8.877, 11.103, 14.169)\n",
+      "(0.0, 0.0, 0.0)\n",
+      "(8.4879833793e-314, 9.44288127199e-312, 9.4216613119e-312)\n"
+     ]
+    }
+   ],
    "source": [
     "print \"Before Simulation\"\n",
     "print L.atoms[1012].position\n",
@@ -738,18 +737,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 43,
    "metadata": {
-    "collapsed": true
+    "collapsed": false
    },
    "outputs": [],
    "source": [
-    "runNvt(1.0, 300, 100, 10, True)\n"
+    "runNvt(1.0, 300, 100, 10, True, True)\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 44,
    "metadata": {
     "collapsed": true
    },
@@ -761,22 +760,116 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 45,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "data": {
+      "text/plain": [
+       "[u'PPPM initialization ...',\n",
+       " u'WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)',\n",
+       " u'WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)',\n",
+       " u'  G vector (1/distance) = 0.243816',\n",
+       " u'  grid = 15 15 12',\n",
+       " u'  stencil order = 5',\n",
+       " u'  estimated absolute RMS force accuracy = 0.0251739',\n",
+       " u'  estimated relative force accuracy = 7.58106e-05',\n",
+       " u'  using double precision FFTs',\n",
+       " u'  3d grid and FFT values/proc = 6800 2700',\n",
+       " u'Neighbor list info ...',\n",
+       " u'  1 neighbor list requests',\n",
+       " u'  update every 1 steps, delay 10 steps, check yes',\n",
+       " u'  max neighbors/atom: 2000, page size: 100000',\n",
+       " u'  master list distance cutoff = 12',\n",
+       " u'  ghost atom cutoff = 12',\n",
+       " u'  binsize = 6, bins = 7 6 6',\n",
+       " u'Setting up Verlet run ...',\n",
+       " u'  Unit style    : real',\n",
+       " u'  Current step  : 0',\n",
+       " u'  Time step     : 1',\n",
+       " u'Memory usage per processor = 19.8786 Mbytes',\n",
+       " u'Step Temp PotEng TotEng ',\n",
+       " u'       0            0   -4179.4486   -4179.4486 ',\n",
+       " u'      10    144.04034   -4719.4291   -4179.5844 ',\n",
+       " u'      20    277.46019   -5205.5623    -4165.677 ',\n",
+       " u'      30    318.82877   -5344.9672   -4150.0378 ',\n",
+       " u'      40    299.26578   -5262.1432   -4140.5334 ',\n",
+       " u'      50    282.67358   -5193.8539   -4134.4296 ',\n",
+       " u'      60    281.08847   -5181.8761   -4128.3925 ',\n",
+       " u'      70    290.65138    -5211.586   -4122.2619 ',\n",
+       " u'      80    298.87635   -5236.4983    -4116.348 ',\n",
+       " u'      90    297.86912   -5226.2928   -4109.9175 ',\n",
+       " u'     100    302.43081    -5238.005   -4104.5331 ',\n",
+       " u'     110    317.75694   -5290.1682   -4099.2559 ',\n",
+       " u'     120    313.02883   -5268.8831   -4095.6912 ',\n",
+       " u'     130    296.83795   -5204.5817   -4092.0711 ',\n",
+       " u'     140    313.75478   -5266.4548   -4090.5421 ',\n",
+       " u'     150    322.05824   -5295.3643   -4088.3312 ',\n",
+       " u'     160    323.17313   -5299.7748   -4088.5633 ',\n",
+       " u'     170    317.07656   -5278.2833    -4089.921 ',\n",
+       " u'     180    320.49039   -5294.5648   -4093.4079 ',\n",
+       " u'     190    316.16636   -5283.0967   -4098.1457 ',\n",
+       " u'     200    306.23636   -5251.6167   -4103.8821 ',\n",
+       " u'Loop time of 1.39493 on 1 procs for 200 steps with 1289 atoms',\n",
+       " u'',\n",
+       " u'Performance: 12.388 ns/day, 1.937 hours/ns, 143.377 timesteps/s',\n",
+       " u'99.9% CPU use with 1 MPI tasks x no OpenMP threads',\n",
+       " u'',\n",
+       " u'MPI task timing breakdown:',\n",
+       " u'Section |  min time  |  avg time  |  max time  |%varavg| %total',\n",
+       " u'---------------------------------------------------------------',\n",
+       " u'Pair    | 0.95043    | 0.95043    | 0.95043    |   0.0 | 68.13',\n",
+       " u'Bond    | 0.086209   | 0.086209   | 0.086209   |   0.0 |  6.18',\n",
+       " u'Kspace  | 0.2257     | 0.2257     | 0.2257     |   0.0 | 16.18',\n",
+       " u'Neigh   | 0.11851    | 0.11851    | 0.11851    |   0.0 |  8.50',\n",
+       " u'Comm    | 0.0045416  | 0.0045416  | 0.0045416  |   0.0 |  0.33',\n",
+       " u'Output  | 0.00032425 | 0.00032425 | 0.00032425 |   0.0 |  0.02',\n",
+       " u'Modify  | 0.0082233  | 0.0082233  | 0.0082233  |   0.0 |  0.59',\n",
+       " u'Other   |            | 0.0009899  |            |       |  0.07',\n",
+       " u'',\n",
+       " u'Nlocal:    1289 ave 1289 max 1289 min',\n",
+       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
+       " u'Nghost:    3661 ave 3661 max 3661 min',\n",
+       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
+       " u'Neighs:    271246 ave 271246 max 271246 min',\n",
+       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
+       " u'',\n",
+       " u'Total # of neighbors = 271246',\n",
+       " u'Ave neighs/atom = 210.431',\n",
+       " u'Ave special neighs/atom = 9.0706',\n",
+       " u'Neighbor list builds = 19',\n",
+       " u'Dangerous builds = 18']"
+      ]
+     },
+     "execution_count": 45,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
    "source": [
     "L.run(200)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 46,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "After Simulation\n",
+      "(9.19494075859492, 11.451470715040097, 15.346603769920547)\n",
+      "(-0.00397251412118858, -0.0015766077350572762, -0.010748494668691991)\n",
+      "(0.9883842516969316, -14.583172882856926, 8.907208281244325)\n"
+     ]
+    }
+   ],
    "source": [
     "print \"After Simulation\"\n",
     "print L.atoms[1012].position\n",
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
index e30419a..091f749 100644
--- a/moldesign-examples/log.lammps
+++ b/moldesign-examples/log.lammps
@@ -7,7 +7,7 @@ angle_style harmonic
 dihedral_style charmm
 improper_style harmonic
 kspace_style pppm 0.0001
-read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpwolwJo/data.lammps_molecule
+read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpvO1faK/data.lammps_molecule
   orthogonal box = (-7.11899 -0.265 7.09693) to (29.2502 30.5096 37.4841)
   1 by 1 by 1 MPI processor grid
   reading atoms ...
@@ -49,14 +49,48 @@ print "$(vz[1013])"
 info system
 info system
 print "$(fx[1013])"
-0
+8.4879833792737108472e-314
 print "$(fy[1013])"
-0
+9.4428812719891132698e-312
 print "$(fz[1013])"
-0
+9.4216613119006310485e-312
+neighbor 2.0 bin
+timestep 1.0
 thermo_style custom step temp pe etotal
-run 0
-WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
+thermo 10
+fix 1 all nvt temp 300.0 300.0 100.0
+group hbonds type 4 16 10 5 11 2 8 13 12
+689 atoms in group hbonds
+fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31
+  92 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  0 = # of frozen angles
+neighbor 2.0 bin
+timestep 1.0
+thermo_style custom step temp pe etotal
+thermo 10
+fix 1 all nvt temp 300.0 300.0 100.0
+group hbonds type 4 16 10 5 11 2 8 13 12
+689 atoms in group hbonds
+fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31
+  92 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  0 = # of frozen angles
+neighbor 2.0 bin
+timestep 1.0
+thermo_style custom step temp pe etotal
+thermo 10
+fix 1 all nvt temp 300.0 300.0 100.0
+group hbonds type 4 16 10 5 11 2 8 13 12
+689 atoms in group hbonds
+fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31
+  92 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  0 = # of frozen angles
+run 200
 PPPM initialization ...
 WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)
 WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
@@ -74,54 +108,55 @@ Neighbor list info ...
   master list distance cutoff = 12
   ghost atom cutoff = 12
   binsize = 6 -> bins = 7 6 6
-Memory usage per processor = 18.6286 Mbytes
+Memory usage per processor = 19.8786 Mbytes
 Step Temp PotEng TotEng 
-       0            0    -4179.444    -4179.444 
-Loop time of 9.53674e-07 on 1 procs for 0 steps with 1289 atoms
+       0            0   -4179.4486   -4179.4486 
+      10    144.04034   -4719.4291   -4179.5844 
+      20    277.46019   -5205.5623    -4165.677 
+      30    318.82877   -5344.9672   -4150.0378 
+      40    299.26578   -5262.1432   -4140.5334 
+      50    282.67358   -5193.8539   -4134.4296 
+      60    281.08847   -5181.8761   -4128.3925 
+      70    290.65138    -5211.586   -4122.2619 
+      80    298.87635   -5236.4983    -4116.348 
+      90    297.86912   -5226.2928   -4109.9175 
+     100    302.43081    -5238.005   -4104.5331 
+     110    317.75694   -5290.1682   -4099.2559 
+     120    313.02883   -5268.8831   -4095.6912 
+     130    296.83795   -5204.5817   -4092.0711 
+     140    313.75478   -5266.4548   -4090.5421 
+     150    322.05824   -5295.3643   -4088.3312 
+     160    323.17313   -5299.7748   -4088.5633 
+     170    317.07656   -5278.2833    -4089.921 
+     180    320.49039   -5294.5648   -4093.4079 
+     190    316.16636   -5283.0967   -4098.1457 
+     200    306.23636   -5251.6167   -4103.8821 
+Loop time of 1.39493 on 1 procs for 200 steps with 1289 atoms
 
-104.9% CPU use with 1 MPI tasks x no OpenMP threads
+Performance: 12.388 ns/day, 1.937 hours/ns, 143.377 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0          | 0          | 0          |   0.0 |  0.00
-Bond    | 0          | 0          | 0          |   0.0 |  0.00
-Kspace  | 0          | 0          | 0          |   0.0 |  0.00
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0          | 0          | 0          |   0.0 |  0.00
-Output  | 0          | 0          | 0          |   0.0 |  0.00
-Modify  | 0          | 0          | 0          |   0.0 |  0.00
-Other   |            | 9.537e-07  |            |       |100.00
+Pair    | 0.95043    | 0.95043    | 0.95043    |   0.0 | 68.13
+Bond    | 0.086209   | 0.086209   | 0.086209   |   0.0 |  6.18
+Kspace  | 0.2257     | 0.2257     | 0.2257     |   0.0 | 16.18
+Neigh   | 0.11851    | 0.11851    | 0.11851    |   0.0 |  8.50
+Comm    | 0.0045416  | 0.0045416  | 0.0045416  |   0.0 |  0.33
+Output  | 0.00032425 | 0.00032425 | 0.00032425 |   0.0 |  0.02
+Modify  | 0.0082233  | 0.0082233  | 0.0082233  |   0.0 |  0.59
+Other   |            | 0.0009899  |            |       |  0.07
 
 Nlocal:    1289 ave 1289 max 1289 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    3690 ave 3690 max 3690 min
+Nghost:    3661 ave 3661 max 3661 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    270269 ave 270269 max 270269 min
+Neighs:    271246 ave 271246 max 271246 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 270269
-Ave neighs/atom = 209.673
+Total # of neighbors = 271246
+Ave neighs/atom = 210.431
 Ave special neighs/atom = 9.0706
-Neighbor list builds = 0
-Dangerous builds = 0
-print "$(pe)"
--4179.4440241394422628
-info system
-info system
-print "$(vx[1005])"
-0
-print "$(vy[1005])"
-0
-print "$(vz[1005])"
-0
-info system
-info system
-set atom 1 x 10.367
-  1 settings made for x
-set atom 1 y 29.903
-  1 settings made for y
-set atom 1 z 18.753
-  1 settings made for z
-set atom 0 vx 0.0
-ERROR: Numeric index is out of bounds (../set.cpp:501)
+Neighbor list builds = 19
+Dangerous builds = 18

From 26c0bdf7cd232ec51737d18e4085bfadda677375 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Wed, 1 Feb 2017 16:39:47 -0800
Subject: [PATCH 07/45] LAMMPS integration into model integrator

---
 moldesign/integrators/lammps.py | 54 ++++++++++++++++++++++-----------
 moldesign/models/lammps.py      | 23 ++++++++------
 2 files changed, 50 insertions(+), 27 deletions(-)

diff --git a/moldesign/integrators/lammps.py b/moldesign/integrators/lammps.py
index 68acb6c..f66ae77 100644
--- a/moldesign/integrators/lammps.py
+++ b/moldesign/integrators/lammps.py
@@ -26,16 +26,18 @@ def exports(o):
 
 @exports
 class LAMMPSNvt(ConstantTemperatureBase):
-    def __init__(self, *args, **kwargs):
-        super(LAMMPSNvt, self).__init__(*args, **kwargs)
-
+    
     # TODO: raise exception if any constraints are requested ...
 
     def run(self, run_for):
         """
         Users won't call this directly - instead, use mol.run
-        Propagate position, momentum by a single timestep using velocity verlet
-        :param run_for: number of timesteps OR amount of time to run for
+        Propagate position, momentum by a single timestep using LAMMPS NVT
+        
+        Arguments:
+            run_for (int): number of timesteps OR amount of time to run for
+            self.params.timestep (float): timestep length
+
         """
         if not self._prepped:
             self.prep()
@@ -43,20 +45,35 @@ def run(self, run_for):
 
         # Set up trajectory and record the first frame
         self.mol.time = 0.0 * u.default.time
-        # self.traj = Trajectory(self.mol)
-        # self.mol.calculate()
-        # self.traj.new_frame()
-        # next_trajectory_frame = self.params.frame_interval
+        self.traj = Trajectory(self.mol)
+        self.mol.calculate()
+        self.traj.new_frame()
+        next_trajectory_frame = self.params.frame_interval
 
         # Dynamics loop
         for istep in xrange(nsteps):
             self.step()
-        #     if istep + 1 >= next_trajectory_frame:
-        #         self.traj.new_frame()
-        #         next_trajectory_frame += self.params.frame_interval
-        # return self.traj
+            if istep + 1 >= next_trajectory_frame:
+                self.traj.new_frame()
+                next_trajectory_frame += self.params.frame_interval
+        
+        return self.traj
+
+    """
+        Prepare the LAMMPS system by configuring it for NVT simulation
+        
+        Arguments:
+            run_for (int): number of timesteps OR amount of time to run for
+            self.params.timestep (float): timestep length
 
+    """
     def prep(self):
+
+        # sanity check of parameters
+        # NOTE: DO I NEED THIS??
+        if self.params.timestep > params.frame_interval:
+            raise ValueError
+
         if self._prepped and self.model is self.mol.energy_model and self.model._prepped: return
         
         # prepare lammps model prior to preparing the integrator
@@ -80,9 +97,13 @@ def prep(self):
         lammps_system.command(nvt_command)
 
         # TODO:
-        if self.params.constrain_hbonds && self.model.group_hbond == True :
-            shake_command = "fix 2 hbond shake 0.0001 20 10 t 5 6 m 1.0 a 31"
-            lammps_system.command(shake_command)
+        if self.params.constrain_hbonds and self.model.group_hbond == True :
+            shake_hbond_command = "fix 2 hbond shake 0.0001 20 0 t 5 6 m 1.0 a 31"
+            lammps_system.command(shake_hbond_command)
+
+        if self.params.constrain_water and self.model.group_water == True :
+            shake_water_command = "fix 2 hbond shake 0.0001 20 0 t 5 6 m 1.0 a 31"
+            lammps_system.command(shake_water_command)
 
         self.lammps_system = lammps_system
 
@@ -91,7 +112,6 @@ def prep(self):
         #     shake_command = "fix 3 water shake 0.00"
 
 
-
     def step(self):
         # Run Lammps simulation
         L = self.lammps_system
diff --git a/moldesign/models/lammps.py b/moldesign/models/lammps.py
index e97817f..cc3e0ea 100644
--- a/moldesign/models/lammps.py
+++ b/moldesign/models/lammps.py
@@ -27,6 +27,7 @@
 
 import tempfile
 import os
+import sys
 
 def exports(o):
     __all__.append(o.__name__)
@@ -56,6 +57,7 @@ class LAMMPSPotential(EnergyModelBase):
     def calculate(self, requests):
         
         # Recreate system if molecule changed
+        # NOTE: WILL THIS WORK????
         if(self._last_mol != self.mol):
             self._create_system()
 
@@ -143,17 +145,17 @@ def _create_system(self):
         pylmp.command("thermo 10")
         
         # group hbonds
-        hbond_lj_types = _group_hbonds(parmedmol)
-        if len(hbond_lj_types) > 0:
-            pylmp.command("group hbond type " + hbond_lj_types)
+        hbond_command = _group_hbonds(parmedmol)
+        if len(hbond_command) > 0:
+            pylmp.command(hbond_command)
             self.group_hbond = True
         else:
             self.group_hbond = False
 
         # group water
-        water_res = _group_water(parmedmol)
-        if len(water_res) > 0:
-            pylmp.command("group water molecule " + water_res)
+        water_command = _group_water(parmedmol)
+        if len(water_command) > 0:
+            pylmp.command(water_command)
             self.group_water = True
         else:
             self.group_water = False
@@ -173,12 +175,13 @@ def _group_hbonds(parmedmol):
         hbond_group = ""
         
         if len(parmedmol.LJ_types) <= 0:
-            return hbond_groups
+            return hbond_group
 
         for nonbond_name, nonbond_idx in parmedmol.LJ_types.iteritems():
             if(nonbond_name[0] == 'H'):
                 hbond_group = hbond_group + " " + str(nonbond_idx)
-        return hbond_group
+        
+        return "group hbond type" + hbond_group
 
 
     """
@@ -199,8 +202,8 @@ def _group_water(parmedmol):
                     max_index = res.idx
         
         water_group = ""
-        if(min_index != sys.maxint):
-            water_group = "<> {0} {1}" .format(min_index, max_index)
+        if min_index != sys.maxint :
+            water_group = "group water molecule <> {0} {1}" .format(min_index, max_index)
 
         return water_group
 

From b69431130203f1d37924f1d8d00ed920288a3ac8 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Wed, 1 Feb 2017 16:42:00 -0800
Subject: [PATCH 08/45] Added docstring for describing functions inside LAMMPS
 integrator

---
 moldesign/integrators/lammps.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/moldesign/integrators/lammps.py b/moldesign/integrators/lammps.py
index f66ae77..ef0fbb6 100644
--- a/moldesign/integrators/lammps.py
+++ b/moldesign/integrators/lammps.py
@@ -107,11 +107,11 @@ def prep(self):
 
         self.lammps_system = lammps_system
 
-        # # TODO:
-        # if self.params.constrain_water && self.model.group_water == True :
-        #     shake_command = "fix 3 water shake 0.00"
 
+    """
+        Update molecule's position and velocity at each step of the simulation
 
+    """
     def step(self):
         # Run Lammps simulation
         L = self.lammps_system

From 1941f519ab6e08adb631081c42c13945396cd738 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Wed, 1 Feb 2017 17:31:38 -0800
Subject: [PATCH 09/45] Modified model and integrator

---
 moldesign/integrators/lammps.py |  5 +++--
 moldesign/models/lammps.py      | 18 ++++++++++++++----
 2 files changed, 17 insertions(+), 6 deletions(-)

diff --git a/moldesign/integrators/lammps.py b/moldesign/integrators/lammps.py
index ef0fbb6..3e5e5f6 100644
--- a/moldesign/integrators/lammps.py
+++ b/moldesign/integrators/lammps.py
@@ -96,13 +96,14 @@ def prep(self):
             self.params.temperature, 100.0)
         lammps_system.command(nvt_command)
 
-        # TODO:
+        # NOTE: Can you help me figure out the parameters for fix shake?
         if self.params.constrain_hbonds and self.model.group_hbond == True :
             shake_hbond_command = "fix 2 hbond shake 0.0001 20 0 t 5 6 m 1.0 a 31"
             lammps_system.command(shake_hbond_command)
 
+        # NOTE: Can you help me figure out the parameters for fix shake?
         if self.params.constrain_water and self.model.group_water == True :
-            shake_water_command = "fix 2 hbond shake 0.0001 20 0 t 5 6 m 1.0 a 31"
+            shake_water_command = "fix 2 water shake 0.0001 20 0 t 5 6 m 1.0 a 31"
             lammps_system.command(shake_water_command)
 
         self.lammps_system = lammps_system
diff --git a/moldesign/models/lammps.py b/moldesign/models/lammps.py
index cc3e0ea..7a7000c 100644
--- a/moldesign/models/lammps.py
+++ b/moldesign/models/lammps.py
@@ -53,12 +53,22 @@ class LAMMPSPotential(EnergyModelBase):
             type=u.angstrom, default=2.0)]
 
     
+    def __init__(self, **kwargs):
+        super(LAMMPSPotential, self).__init__(**kwargs)
+        self._prepped = False # is the model prepped?
+
+        self.lammps_system = None # LAMMPS object for this molecule
+        self.group_hbond = False # are hbonds grouped?
+        self.group_water = False # are water molecules grouped?
+        self._last_velocity = None # keep track of previous velocities of the molecule
+
+
     # calculate potential energy and force
     def calculate(self, requests):
         
         # Recreate system if molecule changed
         # NOTE: WILL THIS WORK????
-        if(self._last_mol != self.mol):
+        if self._last_velocity != self.mol.velocities:
             self._create_system()
 
         # Run for 0 fs duration to evaluate system
@@ -69,7 +79,7 @@ def calculate(self, requests):
         pe = my_lmps.eval("pe")
         force_array = []
         for i in range(0, my_lmps.atoms.natoms):
-            force_array.append(self.my_lmps.atoms[i].force)
+            force_array.append(my_lmps.atoms[i].force)
         return {'potential_energy': pe * u.kcalpermol,
                 'forces': force_array * u.kcalpermol / u.angstrom}
     
@@ -161,8 +171,8 @@ def _create_system(self):
             self.group_water = False
 
         self.lammps_system = pylmp
-        self._last_mol = self.mol #Keep track of last molecule that was used to create the LAMMPS system 
-    
+        
+        self._last_velocity = self.mol.velocities.copy() #Keep track of last velocity that was used to create the LAMMPS system 
 
     """
         Get indices of non-bond atom types that contain hydrogen bonds

From b6807402a729d956b706ec615f63bfac3e4ff3fd Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Thu, 2 Feb 2017 12:40:03 -0800
Subject: [PATCH 10/45] example

---
 moldesign-examples/log.lammps | 25 +++++++++++++++++++++++++
 1 file changed, 25 insertions(+)

diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
index 091f749..06c758f 100644
--- a/moldesign-examples/log.lammps
+++ b/moldesign-examples/log.lammps
@@ -160,3 +160,28 @@ Ave neighs/atom = 210.431
 Ave special neighs/atom = 9.0706
 Neighbor list builds = 19
 Dangerous builds = 18
+info system
+info system
+print "$(x[1013])"
+9.1949407585949192168
+print "$(y[1013])"
+11.451470715040096948
+print "$(z[1013])"
+15.346603769920546867
+info system
+info system
+print "$(vx[1013])"
+-0.0039725141211885799108
+print "$(vy[1013])"
+-0.0015766077350572761662
+print "$(vz[1013])"
+-0.010748494668691991466
+info system
+info system
+print "$(fx[1013])"
+0.98838425169693155947
+print "$(fy[1013])"
+-14.583172882856926478
+print "$(fz[1013])"
+8.9072082812443245103
+Total wall time: 1:43:07

From 4f7ad819e6158c677f5e7a49e1df5403ebbbc411 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Thu, 2 Feb 2017 12:43:23 -0800
Subject: [PATCH 11/45] Remove it

---
 DockerMakefiles/DockerMake.yml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/DockerMakefiles/DockerMake.yml b/DockerMakefiles/DockerMake.yml
index 6f0b275..62be7d7 100644
--- a/DockerMakefiles/DockerMake.yml
+++ b/DockerMakefiles/DockerMake.yml
@@ -25,7 +25,6 @@ _ALL_:
   - moldesign_notebook
   - moldesign_minimal
   - lammps
-  - parmed
 
 ##################################################
 # Base image definitions

From 902f015a1ada5a4a5dc9b29975ad75389fe9004f Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Thu, 2 Feb 2017 15:14:07 -0800
Subject: [PATCH 12/45] Modified LAMMPS model

---
 moldesign/models/lammps.py | 56 ++++++++++++++++++++++----------------
 1 file changed, 32 insertions(+), 24 deletions(-)

diff --git a/moldesign/models/lammps.py b/moldesign/models/lammps.py
index 7a7000c..eb89a3f 100644
--- a/moldesign/models/lammps.py
+++ b/moldesign/models/lammps.py
@@ -12,19 +12,26 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-from cStringIO import StringIO
-
-import moldesign.molecules
+import moldesign as mdt
 import moldesign.units as u
 
 from moldesign import compute
 from moldesign import forcefields as ff
 
-from moldesign.utils import from_filepath
 
-from lammps import lammps, PyLammps
-import parmed as med
+from .base import EnergyModelBase
 
+try:
+    from lammps import lammps, PyLammps
+    # WARNING: this is the real library, not our interface - this works because of absolute
+    # imports. We should probably rename this interface
+except ImportError:
+    print 'LAMMPS could not be imported; using remote docker container'
+    force_remote = True
+else:  # this should be configurable
+    force_remote = False  # debugging
+
+import parmed as med
 import tempfile
 import os
 import sys
@@ -61,15 +68,15 @@ def __init__(self, **kwargs):
         self.group_hbond = False # are hbonds grouped?
         self.group_water = False # are water molecules grouped?
         self._last_velocity = None # keep track of previous velocities of the molecule
+        print "Initialized!"
 
 
     # calculate potential energy and force
-    def calculate(self, requests):
+    def calculate(self, requests=None):
         
         # Recreate system if molecule changed
         # NOTE: WILL THIS WORK????
-        if self._last_velocity != self.mol.velocities:
-            self._create_system()
+        self.prep()
 
         # Run for 0 fs duration to evaluate system
         my_lmps = self.lammps_system
@@ -83,17 +90,17 @@ def calculate(self, requests):
         return {'potential_energy': pe * u.kcalpermol,
                 'forces': force_array * u.kcalpermol / u.angstrom}
     
-    """
-        Prepare the LAMMPS model
-        
-    """    
+      
     def prep(self, force=False):
-        """
+    """
         Drive the construction of the LAMMPS simulation
         This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
         there's a new integrator
-        """
-        self._create_system()
+    """ 
+        
+        # If current molecule's velocity is not the same as last recorded velocity, create a new system
+        if self._last_velocity == None or self._last_velocity != self.mol.velocities:
+            self._create_system()
         self._prepped = True
         
         # TODO: wiring integrator
@@ -102,6 +109,7 @@ def prep(self, force=False):
     #################################################
     # "Private" methods for managing LAMMPS are below
     
+    def _create_system(self):
     """
         Create a LAMMPS system. Use MDT molecule object to construct a LAMMPS system
         
@@ -109,9 +117,7 @@ def prep(self, force=False):
             run_for (int): number of timesteps OR amount of time to run for
             self.params.timestep (float): timestep length
 
-    """
-    def _create_system(self):
-        
+    """   
         # Ensure force fields are assigned 
         if 'amber_params' not in self.mol.ff:
             raise NotImplementedError('Assign forcefield parameters to the system')
@@ -174,6 +180,8 @@ def _create_system(self):
         
         self._last_velocity = self.mol.velocities.copy() #Keep track of last velocity that was used to create the LAMMPS system 
 
+    
+    def _group_hbonds(parmedmol):
     """
         Get indices of non-bond atom types that contain hydrogen bonds
         
@@ -181,7 +189,6 @@ def _create_system(self):
             parmed: parmed struct to iterate through all nonbond types to find hbonds
 
     """
-    def _group_hbonds(parmedmol):
         hbond_group = ""
         
         if len(parmedmol.LJ_types) <= 0:
@@ -194,6 +201,7 @@ def _group_hbonds(parmedmol):
         return "group hbond type" + hbond_group
 
 
+    def _group_water(parmedmol):
     """
         Get indices of residues that are type 'water'
        
@@ -201,7 +209,7 @@ def _group_hbonds(parmedmol):
             parmed: parmed struct to iterate through all residues to find water residues
 
     """
-    def _group_water(parmedmol):
+    
         min_index = sys.maxint;
         max_index = 0;
         for res in parmedmol.residues:
@@ -245,6 +253,8 @@ def _group_water(parmedmol):
 
     # See http://parmed.github.io/ParmEd/html/index.html for ParmEd units
 
+    
+    def _create_lammps_data(tmpdir, parmedmol):
     """
         Create a data. file that contains all necessary information regarding the molecule
         in order to create the appropirate LAMMPS system for it
@@ -253,9 +263,7 @@ def _group_water(parmedmol):
             tmpdir: temporary directory to store the data file
             parmed: parmed struct to iterate through all nonbond types to find hbonds
 
-    """
-    def _create_lammps_data(tmpdir, parmedmol):
-        
+    """    
         predictable_filename = 'data.lammps_mol'
         path = os.path.join(tmpdir, predictable_filename)
 

From 0d1ebb6a8ca80693105305bf7f3a2d1e32378c21 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Thu, 2 Feb 2017 15:37:45 -0800
Subject: [PATCH 13/45] Cleanup

---
 moldesign-examples/Untitled.ipynb  | 410 +++++++----------------------
 moldesign-examples/Untitled1.ipynb |  89 ++++++-
 moldesign/integrators/lammps.py    |   2 +-
 moldesign/models/lammps.py         |  13 +-
 4 files changed, 190 insertions(+), 324 deletions(-)

diff --git a/moldesign-examples/Untitled.ipynb b/moldesign-examples/Untitled.ipynb
index 02f5ee5..3ad9587 100644
--- a/moldesign-examples/Untitled.ipynb
+++ b/moldesign-examples/Untitled.ipynb
@@ -25,7 +25,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": 2,
    "metadata": {
     "collapsed": false
    },
@@ -36,7 +36,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": 3,
    "metadata": {
     "collapsed": false
    },
@@ -47,7 +47,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": 4,
    "metadata": {
     "collapsed": false
    },
@@ -79,7 +79,7 @@
        "<1yu8 (Molecule), 600 atoms>"
       ]
      },
-     "execution_count": 8,
+     "execution_count": 4,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -91,29 +91,19 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": 5,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "e80ad36f82394c6fa0bf86ea8dece06c"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    }
-   ],
+   "outputs": [],
    "source": [
-    "molecule.draw()\n",
+    "#molecule.draw()\n",
     "#len(molecule.atoms)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
+   "execution_count": 6,
    "metadata": {
     "collapsed": false
    },
@@ -124,7 +114,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": 7,
    "metadata": {
     "collapsed": false
    },
@@ -139,7 +129,7 @@
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "cb7226d0596a421197ee11ea965cbe69"
+       "model_id": "49ed099209dc4472806b27e367b1a654"
       }
      },
      "metadata": {},
@@ -152,64 +142,39 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 8,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "mdmol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')\n",
+    "# mdmol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')\n",
     "parmedmol = med.load_file('/tmp/tmp.prmtop')"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 9,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "0"
-      ]
-     },
-     "execution_count": 13,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
-    "# mdmol.draw()\n",
-    "atom = mdmol.atoms[0]\n",
-    "atom.index"
+    "# mdmol.draw()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "10.367 ang\n",
-      "[ 10.367  29.903  18.753]\n"
-     ]
-    }
-   ],
-   "source": [
-    "print atom.position[0]\n",
-    "print atom.position.value_in(u.angstrom)"
-   ]
+   "outputs": [],
+   "source": []
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 12,
    "metadata": {
     "collapsed": true
    },
@@ -222,7 +187,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 13,
    "metadata": {
     "collapsed": false
    },
@@ -445,7 +410,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 14,
    "metadata": {
     "collapsed": false
    },
@@ -454,22 +419,20 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmprmpMu4/data.lammps_molecule\n"
+      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpmSzQyy/data.lammps_molecule\n"
      ]
     }
    ],
    "source": [
     "tmpdir = tempfile.mkdtemp()\n",
-    "\n",
     "saved_umask = os.umask(0077)\n",
-    "\n",
     "path = formatLammpsData(tmpdir)\n",
     "print path"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 42,
+   "execution_count": 15,
    "metadata": {
     "collapsed": false
    },
@@ -516,8 +479,7 @@
     "    L.command(groupCommand)\n",
     "    \n",
     "    \n",
-    "def runNvt(timeStep, temp, damp, outputFreq, shakeHbonds, shakeWater):\n",
-    "    L.command(\"neighbor 2.0 bin\")\n",
+    "def setupNvt(timeStep, temp, damp, outputFreq, shakeHbonds, shakeWater):\n",
     "    #L.command(\"neigh_modify delay 5\")\n",
     "    L.command(\"timestep \" + str(round(timeStep,1)))\n",
     "    L.command(\"thermo_style custom step temp pe etotal\")\n",
@@ -535,7 +497,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 24,
+   "execution_count": 16,
    "metadata": {
     "collapsed": false
    },
@@ -546,7 +508,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": 17,
    "metadata": {
     "collapsed": false
    },
@@ -566,7 +528,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": 18,
    "metadata": {
     "collapsed": false
    },
@@ -581,7 +543,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": 19,
    "metadata": {
     "collapsed": false
    },
@@ -593,7 +555,7 @@
       "Before Evaluation\n",
       "(8.877, 11.103, 14.169)\n",
       "(0.0, 0.0, 0.0)\n",
-      "(9.7611806407e-313, 9.9733802198e-313, 1.0185579799e-312)\n"
+      "(9.346111483774534e-307, 2.2251173178928296e-306, 7.788216862406745e-308)\n"
      ]
     }
    ],
@@ -606,7 +568,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 28,
+   "execution_count": 20,
    "metadata": {
     "collapsed": false
    },
@@ -616,30 +578,6 @@
      "output_type": "stream",
      "text": [
       "-4179.44402414\n",
-      "(0.0, 0.0, 0.0)\n"
-     ]
-    }
-   ],
-   "source": [
-    "calculateEnergy(1.0, 10)\n",
-    "L.run(0)\n",
-    "print L.eval(\"pe\")\n",
-    "print L.atoms[1004].velocity\n",
-    "\n",
-    "\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 31,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
       "(8.877, 11.103, 14.169)\n",
       "(0.0, 0.0, 0.0)\n",
       "(-7.6358182133318175, -7.891001958914227, 45.069846815993344)\n"
@@ -647,6 +585,9 @@
     }
    ],
    "source": [
+    "calculateEnergy(1.0, 10)\n",
+    "L.run(0)\n",
+    "print L.eval(\"pe\")\n",
     "print L.atoms[1012].position\n",
     "print L.atoms[1012].velocity\n",
     "print L.atoms[1012].force"
@@ -654,7 +595,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 33,
+   "execution_count": 21,
    "metadata": {
     "collapsed": false
    },
@@ -677,7 +618,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 34,
+   "execution_count": 22,
    "metadata": {
     "collapsed": false
    },
@@ -686,22 +627,20 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpvO1faK/data.lammps_molecule\n"
+      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpYZxuOJ/data.lammps_molecule\n"
      ]
     }
    ],
    "source": [
     "tmpdir = tempfile.mkdtemp()\n",
-    "\n",
     "saved_umask = os.umask(0077)\n",
-    "\n",
     "path = formatLammpsData(tmpdir)\n",
     "print path"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 35,
+   "execution_count": 23,
    "metadata": {
     "collapsed": false
    },
@@ -712,7 +651,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 36,
+   "execution_count": 24,
    "metadata": {
     "collapsed": false
    },
@@ -724,7 +663,7 @@
       "Before Simulation\n",
       "(8.877, 11.103, 14.169)\n",
       "(0.0, 0.0, 0.0)\n",
-      "(8.4879833793e-314, 9.44288127199e-312, 9.4216613119e-312)\n"
+      "(-0.008037430392332286, 1.312886937529265e-06, -0.005270886403637796)\n"
      ]
     }
    ],
@@ -737,124 +676,40 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 43,
+   "execution_count": 25,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "runNvt(1.0, 300, 100, 10, True, True)\n"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": 44,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "# shake_command = \"fix 2 hbonds shake 0.0001 10 0 b 4 6 8 10 12 14 18 a 31\"\n",
-    "# L.command(shake_command)\n"
+    "setupNvt(1.0, 300, 100, 10, True, True)\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 45,
+   "execution_count": 28,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
     {
-     "data": {
-      "text/plain": [
-       "[u'PPPM initialization ...',\n",
-       " u'WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)',\n",
-       " u'WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)',\n",
-       " u'  G vector (1/distance) = 0.243816',\n",
-       " u'  grid = 15 15 12',\n",
-       " u'  stencil order = 5',\n",
-       " u'  estimated absolute RMS force accuracy = 0.0251739',\n",
-       " u'  estimated relative force accuracy = 7.58106e-05',\n",
-       " u'  using double precision FFTs',\n",
-       " u'  3d grid and FFT values/proc = 6800 2700',\n",
-       " u'Neighbor list info ...',\n",
-       " u'  1 neighbor list requests',\n",
-       " u'  update every 1 steps, delay 10 steps, check yes',\n",
-       " u'  max neighbors/atom: 2000, page size: 100000',\n",
-       " u'  master list distance cutoff = 12',\n",
-       " u'  ghost atom cutoff = 12',\n",
-       " u'  binsize = 6, bins = 7 6 6',\n",
-       " u'Setting up Verlet run ...',\n",
-       " u'  Unit style    : real',\n",
-       " u'  Current step  : 0',\n",
-       " u'  Time step     : 1',\n",
-       " u'Memory usage per processor = 19.8786 Mbytes',\n",
-       " u'Step Temp PotEng TotEng ',\n",
-       " u'       0            0   -4179.4486   -4179.4486 ',\n",
-       " u'      10    144.04034   -4719.4291   -4179.5844 ',\n",
-       " u'      20    277.46019   -5205.5623    -4165.677 ',\n",
-       " u'      30    318.82877   -5344.9672   -4150.0378 ',\n",
-       " u'      40    299.26578   -5262.1432   -4140.5334 ',\n",
-       " u'      50    282.67358   -5193.8539   -4134.4296 ',\n",
-       " u'      60    281.08847   -5181.8761   -4128.3925 ',\n",
-       " u'      70    290.65138    -5211.586   -4122.2619 ',\n",
-       " u'      80    298.87635   -5236.4983    -4116.348 ',\n",
-       " u'      90    297.86912   -5226.2928   -4109.9175 ',\n",
-       " u'     100    302.43081    -5238.005   -4104.5331 ',\n",
-       " u'     110    317.75694   -5290.1682   -4099.2559 ',\n",
-       " u'     120    313.02883   -5268.8831   -4095.6912 ',\n",
-       " u'     130    296.83795   -5204.5817   -4092.0711 ',\n",
-       " u'     140    313.75478   -5266.4548   -4090.5421 ',\n",
-       " u'     150    322.05824   -5295.3643   -4088.3312 ',\n",
-       " u'     160    323.17313   -5299.7748   -4088.5633 ',\n",
-       " u'     170    317.07656   -5278.2833    -4089.921 ',\n",
-       " u'     180    320.49039   -5294.5648   -4093.4079 ',\n",
-       " u'     190    316.16636   -5283.0967   -4098.1457 ',\n",
-       " u'     200    306.23636   -5251.6167   -4103.8821 ',\n",
-       " u'Loop time of 1.39493 on 1 procs for 200 steps with 1289 atoms',\n",
-       " u'',\n",
-       " u'Performance: 12.388 ns/day, 1.937 hours/ns, 143.377 timesteps/s',\n",
-       " u'99.9% CPU use with 1 MPI tasks x no OpenMP threads',\n",
-       " u'',\n",
-       " u'MPI task timing breakdown:',\n",
-       " u'Section |  min time  |  avg time  |  max time  |%varavg| %total',\n",
-       " u'---------------------------------------------------------------',\n",
-       " u'Pair    | 0.95043    | 0.95043    | 0.95043    |   0.0 | 68.13',\n",
-       " u'Bond    | 0.086209   | 0.086209   | 0.086209   |   0.0 |  6.18',\n",
-       " u'Kspace  | 0.2257     | 0.2257     | 0.2257     |   0.0 | 16.18',\n",
-       " u'Neigh   | 0.11851    | 0.11851    | 0.11851    |   0.0 |  8.50',\n",
-       " u'Comm    | 0.0045416  | 0.0045416  | 0.0045416  |   0.0 |  0.33',\n",
-       " u'Output  | 0.00032425 | 0.00032425 | 0.00032425 |   0.0 |  0.02',\n",
-       " u'Modify  | 0.0082233  | 0.0082233  | 0.0082233  |   0.0 |  0.59',\n",
-       " u'Other   |            | 0.0009899  |            |       |  0.07',\n",
-       " u'',\n",
-       " u'Nlocal:    1289 ave 1289 max 1289 min',\n",
-       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
-       " u'Nghost:    3661 ave 3661 max 3661 min',\n",
-       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
-       " u'Neighs:    271246 ave 271246 max 271246 min',\n",
-       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
-       " u'',\n",
-       " u'Total # of neighbors = 271246',\n",
-       " u'Ave neighs/atom = 210.431',\n",
-       " u'Ave special neighs/atom = 9.0706',\n",
-       " u'Neighbor list builds = 19',\n",
-       " u'Dangerous builds = 18']"
-      ]
-     },
-     "execution_count": 45,
-     "metadata": {},
-     "output_type": "execute_result"
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "After Simulation\n",
+      "(9.19494075859492, 11.451470715040097, 15.346603769920547)\n",
+      "(-0.00397251412118858, -0.0015766077350572762, -0.010748494668691991)\n",
+      "(0.9883842516969316, -14.583172882856926, 8.907208281244325)\n"
+     ]
     }
    ],
    "source": [
-    "L.run(200)"
+    "print \"After Simulation\""
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 46,
+   "execution_count": 33,
    "metadata": {
     "collapsed": false
    },
@@ -864,85 +719,48 @@
      "output_type": "stream",
      "text": [
       "After Simulation\n",
-      "(9.19494075859492, 11.451470715040097, 15.346603769920547)\n",
-      "(-0.00397251412118858, -0.0015766077350572762, -0.010748494668691991)\n",
-      "(0.9883842516969316, -14.583172882856926, 8.907208281244325)\n"
+      "(9.16068664175488, 11.429206577811751, 15.24330984999372)\n",
+      "(-0.0015833068495248546, -0.001403817380488644, -0.008289902424799454)\n",
+      "(13.358829422614223, 2.137560112207271, 7.673396610689865)\n",
+      "After Simulation\n",
+      "(9.15927821638567, 11.427830899466468, 15.235121401807495)\n",
+      "(-0.001246020677135512, -0.0013984059963711667, -0.008070196711455662)\n",
+      "(12.40805030357972, -1.7527959363924894, 8.960159568852609)\n",
+      "After Simulation\n",
+      "(9.158194600759806, 11.426409766222134, 15.227169458897249)\n",
+      "(-0.0009441706314101759, -0.0015003728037725238, -0.007815302708438648)\n",
+      "(10.65514676647228, -6.07605915692026, 10.368858404403356)\n",
+      "After Simulation\n",
+      "(9.157389875359668, 11.424830154235247, 15.219490798350856)\n",
+      "(-0.0006979308556738653, -0.0017169684682439928, -0.007523409250983233)\n",
+      "(8.160525913347904, -10.523275950522015, 11.795031115215169)\n",
+      "After Simulation\n",
+      "(9.156798739166923, 11.42297582957708, 15.21212264167229)\n",
+      "(-0.0005248712592317892, -0.0020470200133530687, -0.007195748756532784)\n",
+      "(5.062548072552333, -14.759205840294774, 13.1104569035238)\n",
+      "After Simulation\n",
+      "(9.156340132876979, 11.420736114348063, 15.205099301328246)\n",
+      "(-0.00043859488793816077, -0.0024805044557486182, -0.006837227696717711)\n",
+      "(1.5258949523350773, -18.442095749153346, 14.162312571752029)\n",
+      "After Simulation\n",
+      "(9.155921549393119, 11.418014820677302, 15.198448186311152)\n",
+      "(-0.0004483795370517027, -0.0029987931875714324, -0.006457178626983845)\n",
+      "(-2.2835754501043644, -21.25523079844196, 14.764657724071709)\n",
+      "After Simulation\n",
+      "(9.15544337381159, 11.41473852803121, 15.192184944199788)\n",
+      "(-0.0005587795099894791, -0.003576050608646167, -0.006069728624428902)\n",
+      "(-6.17062148364839, -22.96370226404005, 14.73634014260719)\n",
+      "After Simulation\n",
+      "(9.154803990419918, 11.410862719759379, 15.186308729570424)\n",
+      "(-0.0007682972706879979, -0.0041820791138989415, -0.005692841747614199)\n",
+      "(-9.867675469213063, -23.4682762221808, 13.964636327966875)\n",
+      "After Simulation\n",
+      "(9.153906779375593, 11.406374370377018, 15.18079926148538)\n",
+      "(-0.001067413177269657, -0.004785844901268223, -0.005345946764857376)\n",
+      "(-13.028659341582907, -22.803613229558476, 12.449877826848656)\n"
      ]
     }
    ],
-   "source": [
-    "print \"After Simulation\"\n",
-    "print L.atoms[1012].position\n",
-    "print L.atoms[1012].velocity\n",
-    "print L.atoms[1012].force"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "#"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "# mdmol.draw3d() 17"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": []
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "# for j in range(0, 10):\n",
-    "#     L.run(200)\n",
-    "#     print \"After Simulation\"\n",
-    "#     print L.atoms[1012].position\n",
-    "#     print L.atoms[1012].velocity\n",
-    "#     print L.atoms[1012].force\n",
-    "    "
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "L.run(10)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
    "source": [
     "for j in range(0, 10):\n",
     "    L.run(1)\n",
@@ -954,45 +772,19 @@
   },
   {
    "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "print mdmol.atoms[1004].position.value_in(u.angstrom)"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "print L.atoms[1004].position"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [],
-   "source": [
-    "L.atoms[1004].position = mdmol.atoms[1004].position.value_in(u.angstrom)\n",
-    "print L.atoms[1004].position"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 34,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "hi\n"
+     ]
+    }
+   ],
    "source": []
   },
   {
diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index fcfce77..362ad68 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -1,5 +1,24 @@
 {
  "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "68cc4cb9c5e9457fbce778551546ccf4"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
+    }
+   ],
+   "source": []
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -9,8 +28,8 @@
    "outputs": [],
    "source": [
     "import moldesign as mdt\n",
-    "import parmed as med\n",
-    "mol = mdt.from_pdb('1yu8')"
+    "mdt.configure()\n",
+    "from moldesign.models.lammps import LAMMPSPotential"
    ]
   },
   {
@@ -21,19 +40,79 @@
    },
    "outputs": [],
    "source": [
-    "mdmol = mdt.assign_forcefield(mol)"
+    "mol = mdt.from_pdb('1yu8')\n"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "collapsed": true
+    "collapsed": false
    },
    "outputs": [],
    "source": [
-    "mol."
+    "mdmol = mdt.assign_forcefield(mol)\n",
+    "print \"Done parameterizing\"\n",
+    "\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 7,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Initialized!\n",
+      "Done setting energy model\n"
+     ]
+    }
+   ],
+   "source": [
+    "mdmol.set_energy_model(LAMMPSPotential)\n",
+    "print \"Done setting energy model\"\n"
    ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [
+    {
+     "ename": "NameError",
+     "evalue": "global name 'lammps' is not defined",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mNameError\u001b[0m                                 Traceback (most recent call last)",
+      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mhello\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmdmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalculate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      2\u001b[0m \u001b[0;32mprint\u001b[0m \u001b[0;34m\"Done calculating\"\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/molecule.pyc\u001b[0m in \u001b[0;36mcalculate\u001b[0;34m(self, requests, wait, use_cache)\u001b[0m\n\u001b[1;32m    645\u001b[0m             \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mproperties\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    646\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 647\u001b[0;31m             \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0menergy_model\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalculate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mto_calculate\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    648\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    649\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mwait\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/models/lammps.py\u001b[0m in \u001b[0;36mcalculate\u001b[0;34m(self, requests)\u001b[0m\n\u001b[1;32m     70\u001b[0m         \u001b[0;31m# Recreate system if molecule changed\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     71\u001b[0m         \u001b[0;31m# NOTE: WILL THIS WORK????\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 72\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mprep\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     73\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     74\u001b[0m         \u001b[0;31m# Run for 0 fs duration to evaluate system\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/models/lammps.py\u001b[0m in \u001b[0;36mprep\u001b[0;34m(self, force)\u001b[0m\n\u001b[1;32m     93\u001b[0m         \u001b[0;31m# If current molecule's velocity is not the same as last recorded velocity, create a new system\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     94\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_last_velocity\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0mNone\u001b[0m \u001b[0;32mor\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_last_velocity\u001b[0m \u001b[0;34m!=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mvelocities\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 95\u001b[0;31m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_create_system\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     96\u001b[0m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_prepped\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mTrue\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     97\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/models/lammps.py\u001b[0m in \u001b[0;36m_create_system\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    122\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    123\u001b[0m         \u001b[0;31m# initialize lammps object\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 124\u001b[0;31m         \u001b[0mlmp\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mlammps\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    125\u001b[0m         \u001b[0mpylmp\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mPyLammps\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mptr\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mlmp\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    126\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
+      "\u001b[0;31mNameError\u001b[0m: global name 'lammps' is not defined"
+     ]
+    }
+   ],
+   "source": [
+    "hello = mdmol.calculate()\n",
+    "print \"Done calculating\""
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {
diff --git a/moldesign/integrators/lammps.py b/moldesign/integrators/lammps.py
index 3e5e5f6..25f00ed 100644
--- a/moldesign/integrators/lammps.py
+++ b/moldesign/integrators/lammps.py
@@ -116,7 +116,7 @@ def prep(self):
     def step(self):
         # Run Lammps simulation
         L = self.lammps_system
-        L.run(int(self.params.timestep))    # run takes in integer number
+        L.run(1)    # run takes in integer number
 
         # Update position and velocity of each atom
         for i in range(0, L.atoms.natom):
diff --git a/moldesign/models/lammps.py b/moldesign/models/lammps.py
index eb89a3f..c4afe1e 100644
--- a/moldesign/models/lammps.py
+++ b/moldesign/models/lammps.py
@@ -72,13 +72,12 @@ def __init__(self, **kwargs):
 
 
     # calculate potential energy and force
-    def calculate(self, requests=None):
+    def calculate(self, requests):
         
         # Recreate system if molecule changed
-        # NOTE: WILL THIS WORK????
         self.prep()
 
-        # Run for 0 fs duration to evaluate system
+        # Run for 0 fs to evaluate system
         my_lmps = self.lammps_system
         my_lmps.run(0)
 
@@ -91,7 +90,7 @@ def calculate(self, requests=None):
                 'forces': force_array * u.kcalpermol / u.angstrom}
     
       
-    def prep(self, force=False):
+    def prep(self):
     """
         Drive the construction of the LAMMPS simulation
         This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
@@ -101,6 +100,7 @@ def prep(self, force=False):
         # If current molecule's velocity is not the same as last recorded velocity, create a new system
         if self._last_velocity == None or self._last_velocity != self.mol.velocities:
             self._create_system()
+
         self._prepped = True
         
         # TODO: wiring integrator
@@ -134,9 +134,7 @@ def _create_system(self):
         # create temporary file system
         tmpdir = tempfile.mkdtemp()
         saved_umask = os.umask(0077)
-
         dataPath = _create_lammps_data(tmpdir, parmedmol)
-        print 'Created LAMMPS data'
 
         pylmp.command("units real")
         pylmp.command("atom_style full")
@@ -154,8 +152,6 @@ def _create_system(self):
         os.rmdir(tmpdir)
         
         # NOTE: Do we want this?
-        pylmp.command("neighbor " + str(self.params.skin) + " bin")
-        
         pylmp.command("thermo_style custom step temp pe etotal")
         # NOTE: By default, time step is 10.0
         pylmp.command("thermo 10")
@@ -209,7 +205,6 @@ def _group_water(parmedmol):
             parmed: parmed struct to iterate through all residues to find water residues
 
     """
-    
         min_index = sys.maxint;
         max_index = 0;
         for res in parmedmol.residues:

From 526d24f15477d332861e79ed3810236b8410430b Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Thu, 2 Feb 2017 16:06:19 -0800
Subject: [PATCH 14/45] Specified units

---
 moldesign/integrators/lammps.py |  6 +++---
 moldesign/models/lammps.py      | 20 ++++++++++----------
 2 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/moldesign/integrators/lammps.py b/moldesign/integrators/lammps.py
index 25f00ed..b53278d 100644
--- a/moldesign/integrators/lammps.py
+++ b/moldesign/integrators/lammps.py
@@ -87,13 +87,13 @@ def prep(self):
         lammps_system = self.model.lammps_system
 
         # NOTE: Ensure time step is in femtoseconds 
-        lammps_system.command("timestep " + str(self.params.timestep))
+        lammps_system.command("timestep " + str(self.params.timestep.value_in(u.fs)))
         lammps_system.command("thermo_style custom step temp pe etotal")
         lammps_system.command("thermo " + str(self.params.frame_interval))
         
         # TODO:
-        nvt_command = "fix 1 all nvt temp {0} {1} {2}" .format(self.params.temperature, 
-            self.params.temperature, 100.0)
+        nvt_command = "fix 1 all nvt temp {0} {1} {2}" .format(self.params.temperature.value_in(u.kelvin), 
+            self.params.temperature.value_in(u.kelvin), 100.0)
         lammps_system.command(nvt_command)
 
         # NOTE: Can you help me figure out the parameters for fix shake?
diff --git a/moldesign/models/lammps.py b/moldesign/models/lammps.py
index c4afe1e..bc76fa7 100644
--- a/moldesign/models/lammps.py
+++ b/moldesign/models/lammps.py
@@ -91,11 +91,11 @@ def calculate(self, requests):
     
       
     def prep(self):
-    """
+        """
         Drive the construction of the LAMMPS simulation
         This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
         there's a new integrator
-    """ 
+        """ 
         
         # If current molecule's velocity is not the same as last recorded velocity, create a new system
         if self._last_velocity == None or self._last_velocity != self.mol.velocities:
@@ -110,14 +110,14 @@ def prep(self):
     # "Private" methods for managing LAMMPS are below
     
     def _create_system(self):
-    """
+        """
         Create a LAMMPS system. Use MDT molecule object to construct a LAMMPS system
         
         Arguments:
             run_for (int): number of timesteps OR amount of time to run for
             self.params.timestep (float): timestep length
+        """   
 
-    """   
         # Ensure force fields are assigned 
         if 'amber_params' not in self.mol.ff:
             raise NotImplementedError('Assign forcefield parameters to the system')
@@ -178,13 +178,13 @@ def _create_system(self):
 
     
     def _group_hbonds(parmedmol):
-    """
+        """
         Get indices of non-bond atom types that contain hydrogen bonds
         
         Arguments:
             parmed: parmed struct to iterate through all nonbond types to find hbonds
 
-    """
+        """
         hbond_group = ""
         
         if len(parmedmol.LJ_types) <= 0:
@@ -198,13 +198,13 @@ def _group_hbonds(parmedmol):
 
 
     def _group_water(parmedmol):
-    """
+        """
         Get indices of residues that are type 'water'
        
         Arguments:
             parmed: parmed struct to iterate through all residues to find water residues
 
-    """
+        """
         min_index = sys.maxint;
         max_index = 0;
         for res in parmedmol.residues:
@@ -250,7 +250,7 @@ def _group_water(parmedmol):
 
     
     def _create_lammps_data(tmpdir, parmedmol):
-    """
+        """
         Create a data. file that contains all necessary information regarding the molecule
         in order to create the appropirate LAMMPS system for it
         
@@ -258,7 +258,7 @@ def _create_lammps_data(tmpdir, parmedmol):
             tmpdir: temporary directory to store the data file
             parmed: parmed struct to iterate through all nonbond types to find hbonds
 
-    """    
+        """    
         predictable_filename = 'data.lammps_mol'
         path = os.path.join(tmpdir, predictable_filename)
 

From 850781775c7fe0a409bfffb6548835e790112914 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Fri, 3 Feb 2017 14:22:09 -0800
Subject: [PATCH 15/45] Modified model and integrator. TODO: Trajectory for
 integrator. It seems like it's broken

---
 moldesign/integrators/__init__.py             |   1 +
 moldesign/integrators/lammps.py               | 135 ------------
 moldesign/integrators/lammps_integrator.py    | 198 ++++++++++++++++++
 moldesign/models/__init__.py                  |   1 +
 .../models/{lammps.py => lammps_model.py}     |  37 ++--
 5 files changed, 217 insertions(+), 155 deletions(-)
 delete mode 100644 moldesign/integrators/lammps.py
 create mode 100644 moldesign/integrators/lammps_integrator.py
 rename moldesign/models/{lammps.py => lammps_model.py} (94%)

diff --git a/moldesign/integrators/__init__.py b/moldesign/integrators/__init__.py
index 4637c0a..7678266 100644
--- a/moldesign/integrators/__init__.py
+++ b/moldesign/integrators/__init__.py
@@ -1,3 +1,4 @@
 from . import base
 from .verlet import *
 from .openmm import *
+from .lammps_integrator import *
diff --git a/moldesign/integrators/lammps.py b/moldesign/integrators/lammps.py
deleted file mode 100644
index b53278d..0000000
--- a/moldesign/integrators/lammps.py
+++ /dev/null
@@ -1,135 +0,0 @@
-# Copyright 2016 Autodesk Inc.
-#
-# Licensed under the Apache License, Version 2.0 (the "License");
-# you may not use this file except in compliance with the License.
-# You may obtain a copy of the License at
-#
-#     http://www.apache.org/licenses/LICENSE-2.0
-#
-# Unless required by applicable law or agreed to in writing, software
-# distributed under the License is distributed on an "AS IS" BASIS,
-# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
-# See the License for the specific language governing permissions and
-# limitations under the License.
-import moldesign as mdt
-from moldesign import units as u
-from moldesign.molecules import Trajectory
-
-from .base import IntegratorBase
-
-
-def exports(o):
-    __all__.append(o.__name__)
-    return o
-__all__ = []
-
-
-@exports
-class LAMMPSNvt(ConstantTemperatureBase):
-    
-    # TODO: raise exception if any constraints are requested ...
-
-    def run(self, run_for):
-        """
-        Users won't call this directly - instead, use mol.run
-        Propagate position, momentum by a single timestep using LAMMPS NVT
-        
-        Arguments:
-            run_for (int): number of timesteps OR amount of time to run for
-            self.params.timestep (float): timestep length
-
-        """
-        if not self._prepped:
-            self.prep()
-        nsteps = self.time_to_steps(run_for, self.params.timestep)
-
-        # Set up trajectory and record the first frame
-        self.mol.time = 0.0 * u.default.time
-        self.traj = Trajectory(self.mol)
-        self.mol.calculate()
-        self.traj.new_frame()
-        next_trajectory_frame = self.params.frame_interval
-
-        # Dynamics loop
-        for istep in xrange(nsteps):
-            self.step()
-            if istep + 1 >= next_trajectory_frame:
-                self.traj.new_frame()
-                next_trajectory_frame += self.params.frame_interval
-        
-        return self.traj
-
-    """
-        Prepare the LAMMPS system by configuring it for NVT simulation
-        
-        Arguments:
-            run_for (int): number of timesteps OR amount of time to run for
-            self.params.timestep (float): timestep length
-
-    """
-    def prep(self):
-
-        # sanity check of parameters
-        # NOTE: DO I NEED THIS??
-        if self.params.timestep > params.frame_interval:
-            raise ValueError
-
-        if self._prepped and self.model is self.mol.energy_model and self.model._prepped: return
-        
-        # prepare lammps model prior to preparing the integrator
-        self.model = self.mol.energy_model
-        self.model.prep()
-
-        self.time = 0.0 * self.params.timestep
-        self._prepped = True
-
-        # get lammps object from model
-        lammps_system = self.model.lammps_system
-
-        # NOTE: Ensure time step is in femtoseconds 
-        lammps_system.command("timestep " + str(self.params.timestep.value_in(u.fs)))
-        lammps_system.command("thermo_style custom step temp pe etotal")
-        lammps_system.command("thermo " + str(self.params.frame_interval))
-        
-        # TODO:
-        nvt_command = "fix 1 all nvt temp {0} {1} {2}" .format(self.params.temperature.value_in(u.kelvin), 
-            self.params.temperature.value_in(u.kelvin), 100.0)
-        lammps_system.command(nvt_command)
-
-        # NOTE: Can you help me figure out the parameters for fix shake?
-        if self.params.constrain_hbonds and self.model.group_hbond == True :
-            shake_hbond_command = "fix 2 hbond shake 0.0001 20 0 t 5 6 m 1.0 a 31"
-            lammps_system.command(shake_hbond_command)
-
-        # NOTE: Can you help me figure out the parameters for fix shake?
-        if self.params.constrain_water and self.model.group_water == True :
-            shake_water_command = "fix 2 water shake 0.0001 20 0 t 5 6 m 1.0 a 31"
-            lammps_system.command(shake_water_command)
-
-        self.lammps_system = lammps_system
-
-
-    """
-        Update molecule's position and velocity at each step of the simulation
-
-    """
-    def step(self):
-        # Run Lammps simulation
-        L = self.lammps_system
-        L.run(1)    # run takes in integer number
-
-        # Update position and velocity of each atom
-        for i in range(0, L.atoms.natom):
-            self.mol.positions[i] = L.atoms[i].position
-            self.mol.velocities[i] = L.atoms[i].velocity
-
-        self.time += self.params.timestep
-        self.mol.time = self.time
-
-    #################################################
-    # "Private" methods for managing LAMMPS are below
-
-
-
-
-
diff --git a/moldesign/integrators/lammps_integrator.py b/moldesign/integrators/lammps_integrator.py
new file mode 100644
index 0000000..4c3f174
--- /dev/null
+++ b/moldesign/integrators/lammps_integrator.py
@@ -0,0 +1,198 @@
+# Copyright 2016 Autodesk Inc.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+#     http://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+import moldesign as mdt
+from moldesign import units as u
+from moldesign.molecules import Trajectory
+import numpy as np
+
+from .base import IntegratorBase, ConstantTemperatureBase
+
+try:
+    from lammps import lammps, PyLammps
+    # WARNING: this is the real library, not our interface - this works because of absolute
+    # imports. We should probably rename this interface
+except ImportError:
+    print 'LAMMPS could not be imported; using remote docker container'
+    force_remote = True
+else:  # this should be configurable
+    force_remote = False  # debugging
+
+import tempfile
+import os
+import sys
+from itertools import islice
+import time
+
+def exports(o):
+    __all__.append(o.__name__)
+    return o
+__all__ = []
+
+
+@exports
+class LAMMPSNvt(ConstantTemperatureBase):
+    
+    # TODO: raise exception if any constraints are requested ...
+    def __init__(self, *args, **kwargs):
+        super(LAMMPSNvt, self).__init__(*args, **kwargs)
+        self._prepped = False # is the model prepped?
+        self.lammps_system = None        
+        
+    def run(self, run_for):
+        """
+        Users won't call this directly - instead, use mol.run
+        Propagate position, momentum by a single timestep using LAMMPS NVT
+        
+        Arguments:
+            run_for (int): number of timesteps OR amount of time to run for
+            self.params.timestep (float): timestep length
+
+        """
+
+        if not self._prepped:
+            self.prep()
+
+        tot_it = self.time_to_steps(run_for, self.params.timestep)
+        output_freq = self.time_to_steps(self.params.frame_interval, self.params.timestep)
+        
+        if tot_it < output_freq:
+            raise ValueError("Run duration can\'t be smaller than frame interval")
+
+        #int(self.params.frame_interval.value_in(u.fs) / self.params.timestep.value_in(u.fs))
+        
+        # create temporary file system
+        tmpdir = tempfile.mkdtemp()
+        saved_umask = os.umask(0077)
+
+        pos_path = os.path.join(tmpdir, "dump.position")
+        vel_path = os.path.join(tmpdir, "dump.velocity")
+
+        lmps = self.lammps_system
+
+        lmps.command("dump position all custom {0} {1} id x y z".format(output_freq, pos_path))
+        lmps.command("dump velocity all custom {0} {1} id vx vy vz".format(output_freq, vel_path))
+        lmps.command("dump_modify position sort id")
+        lmps.command("dump_modify velocity sort id")
+
+        # Set up trajectory and record the first frame
+        self.mol.time = 0.0 * u.fs
+        lammps_units = self.model.unit_system
+        # self.traj = Trajectory(self.mol, unit_system=lammps_units, first_frame=True)
+        # self.mol.calculate()
+        
+        # run simulation
+        lmps.run(tot_it)
+
+        # Dynamics loop
+        for istep in xrange(tot_it/output_freq):
+            self.step(istep, pos_path, vel_path)
+            # self.traj.new_frame()
+
+        lmps.command("undump position")
+        lmps.command("undump velocity")
+        self.lammps_system = lmps
+         
+        # securely remove temporary filesystem
+        os.remove(pos_path)
+        os.remove(vel_path)
+        os.umask(saved_umask)
+        os.rmdir(tmpdir)
+        
+        # return self.traj
+
+        
+
+    
+    def prep(self):
+        """
+        Prepare the LAMMPS system by configuring it for NVT simulation
+        
+        Arguments:
+            run_for (int): number of timesteps OR amount of time to run for
+            self.params.timestep (float): timestep length
+
+        """
+        # sanity check of parameters
+        # NOTE: DO I NEED THIS??
+        if self.params.timestep.value_in(u.fs) > self.params.frame_interval.value_in(u.fs):
+            raise ValueError
+
+        #if self._prepped and self.model is self.mol.energy_model and self.model._prepped: return
+        
+        # prepare lammps model prior to preparing the integrator
+        self.model = self.mol.energy_model
+        self.model.prep()
+
+        self.time = 0.0 * self.params.timestep
+        self._prepped = True
+
+        # get lammps object from model
+        lammps_system = self.model.lammps_system
+
+        # NOTE: Ensure time step is in femtoseconds 
+        print self.params.timestep.value_in(u.fs)
+        lammps_system.command("timestep " + str(self.params.timestep.value_in(u.fs)))
+        
+        # TODO:
+        nvt_command = "fix 1 all nvt temp {0} {1} {2}" .format(self.params.temperature.value_in(u.kelvin), 
+            self.params.temperature.value_in(u.kelvin), 100.0)
+        lammps_system.command(nvt_command)
+
+        # NOTE: Can you help me figure out the parameters for fix shake?
+        if self.params.constrain_hbonds and self.model.hbond_exists == True :
+            shake_hbond_command = "fix 2 hbond rattle 0.0001 10 0 b 4 6 8 10 12 14 18 a 31"
+            lammps_system.command(shake_hbond_command)
+
+        # NOTE: Can you help me figure out the parameters for fix shake?
+        if self.params.constrain_water and self.model.water_exists == True :
+            shake_water_command = "fix 3 water rattle 0.0001 10 0 b 4 6 8 10 12 14 18 a 31"
+            lammps_system.command(shake_water_command)
+
+        self.lammps_system = lammps_system
+
+    """
+        Update molecule's position and velocity at each step of the simulation
+
+    """
+    def step(self, idx, pos_filepath, vel_filepath):
+        lmps = self.lammps_system
+        
+        po = open(pos_filepath, "rw+")
+        # start at 9, stop at 9+L.atoms.natoms
+        # start at 14+L.atoms.natoms
+        tmp = list(islice(po.readlines(), 9*(idx+1) + lmps.atoms.natoms*idx, (lmps.atoms.natoms+9)*(idx+1)))
+        tmp = list(item.split()[1:] for item in tmp)
+        pos_array = np.array(tmp).astype(np.float)
+
+        self.mol.positions = pos_array * u.angstrom
+        # print self.mol.positions[1004] # Debugging
+        
+        vel = open(vel_filepath, "rw+")
+        tmp = list(islice(vel.readlines(), 9*(idx+1) + lmps.atoms.natoms*idx, (lmps.atoms.natoms+9)*(idx+1)))
+        tmp = list(item.split()[1:] for item in tmp)
+        vel_array = np.array(tmp).astype(np.float)
+
+        self.mol.velocities = vel_array * u.angstrom / u.fs
+        # print self.mol.velocities[1004] # Debugging
+
+        self.time += self.params.frame_interval
+        self.mol.time = self.time
+
+    #################################################
+    # "Private" methods for managing LAMMPS are below
+
+
+
+
+
diff --git a/moldesign/models/__init__.py b/moldesign/models/__init__.py
index 3288a85..4a0cf52 100644
--- a/moldesign/models/__init__.py
+++ b/moldesign/models/__init__.py
@@ -5,3 +5,4 @@
 from .amber import *
 from .openbabel import *
 from .nwchem import *
+from .lammps_model import *
diff --git a/moldesign/models/lammps.py b/moldesign/models/lammps_model.py
similarity index 94%
rename from moldesign/models/lammps.py
rename to moldesign/models/lammps_model.py
index bc76fa7..58ac44e 100644
--- a/moldesign/models/lammps.py
+++ b/moldesign/models/lammps_model.py
@@ -11,7 +11,6 @@
 # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 # See the License for the specific language governing permissions and
 # limitations under the License.
-
 import moldesign as mdt
 import moldesign.units as u
 
@@ -65,10 +64,10 @@ def __init__(self, **kwargs):
         self._prepped = False # is the model prepped?
 
         self.lammps_system = None # LAMMPS object for this molecule
-        self.group_hbond = False # are hbonds grouped?
-        self.group_water = False # are water molecules grouped?
+        self.water_exists = False # are hbonds grouped?
+        self.hbond_exists = False # are water molecules grouped?
         self._last_velocity = None # keep track of previous velocities of the molecule
-        print "Initialized!"
+        self.unit_system = None
 
 
     # calculate potential energy and force
@@ -98,9 +97,12 @@ def prep(self):
         """ 
         
         # If current molecule's velocity is not the same as last recorded velocity, create a new system
-        if self._last_velocity == None or self._last_velocity != self.mol.velocities:
+        if self._last_velocity is None or (self._last_velocity == self.mol.velocities).all():
             self._create_system()
 
+        self.unit_system = u.UnitSystem(length=u.angstrom, force=u.kcalpermol/u.fs, energy=u.kcalpermol, time=u.fs, 
+            mass=u.gpermol, charge=u.electron_charge)
+
         self._prepped = True
         
         # TODO: wiring integrator
@@ -134,7 +136,7 @@ def _create_system(self):
         # create temporary file system
         tmpdir = tempfile.mkdtemp()
         saved_umask = os.umask(0077)
-        dataPath = _create_lammps_data(tmpdir, parmedmol)
+        dataPath = self.create_lammps_data(tmpdir, parmedmol)
 
         pylmp.command("units real")
         pylmp.command("atom_style full")
@@ -151,33 +153,28 @@ def _create_system(self):
         os.umask(saved_umask)
         os.rmdir(tmpdir)
         
-        # NOTE: Do we want this?
-        pylmp.command("thermo_style custom step temp pe etotal")
-        # NOTE: By default, time step is 10.0
-        pylmp.command("thermo 10")
-        
         # group hbonds
-        hbond_command = _group_hbonds(parmedmol)
+        hbond_command = self.group_hbonds(parmedmol)
         if len(hbond_command) > 0:
             pylmp.command(hbond_command)
-            self.group_hbond = True
+            self.hbond_exists = True
         else:
-            self.group_hbond = False
+            self.hbond_exists = False
 
         # group water
-        water_command = _group_water(parmedmol)
+        water_command = self.group_water(parmedmol)
         if len(water_command) > 0:
             pylmp.command(water_command)
-            self.group_water = True
+            self.water_exists = True
         else:
-            self.group_water = False
+            self.water_exists = False
 
         self.lammps_system = pylmp
         
         self._last_velocity = self.mol.velocities.copy() #Keep track of last velocity that was used to create the LAMMPS system 
 
     
-    def _group_hbonds(parmedmol):
+    def group_hbonds(self, parmedmol):
         """
         Get indices of non-bond atom types that contain hydrogen bonds
         
@@ -197,7 +194,7 @@ def _group_hbonds(parmedmol):
         return "group hbond type" + hbond_group
 
 
-    def _group_water(parmedmol):
+    def group_water(self, parmedmol):
         """
         Get indices of residues that are type 'water'
        
@@ -249,7 +246,7 @@ def _group_water(parmedmol):
     # See http://parmed.github.io/ParmEd/html/index.html for ParmEd units
 
     
-    def _create_lammps_data(tmpdir, parmedmol):
+    def create_lammps_data(self, tmpdir, parmedmol):
         """
         Create a data. file that contains all necessary information regarding the molecule
         in order to create the appropirate LAMMPS system for it

From 6ade6ddd961d0152b9f896250047c4f80be6ebd0 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Fri, 3 Feb 2017 14:22:31 -0800
Subject: [PATCH 16/45] Modified example files

---
 moldesign-examples/Untitled.ipynb  |   173 +-
 moldesign-examples/Untitled1.ipynb |   212 +-
 moldesign-examples/log.lammps      | 10478 ++++++++++++++++++++++++++-
 3 files changed, 10635 insertions(+), 228 deletions(-)

diff --git a/moldesign-examples/Untitled.ipynb b/moldesign-examples/Untitled.ipynb
index 3ad9587..ee693d1 100644
--- a/moldesign-examples/Untitled.ipynb
+++ b/moldesign-examples/Untitled.ipynb
@@ -126,10 +126,17 @@
       "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
     },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
     {
      "data": {
       "application/vnd.jupyter.widget-view+json": {
-       "model_id": "49ed099209dc4472806b27e367b1a654"
+       "model_id": "491c0a73bae145b398e15968bb57d15a"
       }
      },
      "metadata": {},
@@ -174,7 +181,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": 10,
    "metadata": {
     "collapsed": true
    },
@@ -187,7 +194,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": 11,
    "metadata": {
     "collapsed": false
    },
@@ -410,7 +417,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": 12,
    "metadata": {
     "collapsed": false
    },
@@ -419,7 +426,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpmSzQyy/data.lammps_molecule\n"
+      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmp3_KGDy/data.lammps_molecule\n"
      ]
     }
    ],
@@ -432,7 +439,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": 27,
    "metadata": {
     "collapsed": false
    },
@@ -468,7 +475,7 @@
     "    water_group = \"\"\n",
     "    if(min_index != sys.maxint):\n",
     "        water_group = \"group water molecule <> {0} {1}\" .format(min_index, max_index)\n",
-    "\n",
+    "    print water_group\n",
     "    return water_group\n",
     "            \n",
     "def groupHydrogens():\n",
@@ -476,6 +483,7 @@
     "    for nonbond_name, nonbond_idx in parmedmol.LJ_types.iteritems():\n",
     "        if(nonbond_name[0] == 'H'):\n",
     "            groupCommand = groupCommand + \" \" + str(nonbond_idx)\n",
+    "    print groupCommand\n",
     "    L.command(groupCommand)\n",
     "    \n",
     "    \n",
@@ -497,7 +505,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": 14,
    "metadata": {
     "collapsed": false
    },
@@ -508,7 +516,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": 15,
    "metadata": {
     "collapsed": false
    },
@@ -528,7 +536,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
+   "execution_count": 16,
    "metadata": {
     "collapsed": false
    },
@@ -543,7 +551,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 19,
+   "execution_count": 17,
    "metadata": {
     "collapsed": false
    },
@@ -555,7 +563,7 @@
       "Before Evaluation\n",
       "(8.877, 11.103, 14.169)\n",
       "(0.0, 0.0, 0.0)\n",
-      "(9.346111483774534e-307, 2.2251173178928296e-306, 7.788216862406745e-308)\n"
+      "(0.0, 0.0, 0.0)\n"
      ]
     }
    ],
@@ -568,7 +576,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": 18,
    "metadata": {
     "collapsed": false
    },
@@ -595,7 +603,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": 28,
    "metadata": {
     "collapsed": false
    },
@@ -618,7 +626,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": 29,
    "metadata": {
     "collapsed": false
    },
@@ -627,7 +635,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpYZxuOJ/data.lammps_molecule\n"
+      "/var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpbg5wza/data.lammps_molecule\n"
      ]
     }
    ],
@@ -640,7 +648,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 23,
+   "execution_count": 30,
    "metadata": {
     "collapsed": false
    },
@@ -651,7 +659,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 24,
+   "execution_count": 31,
    "metadata": {
     "collapsed": false
    },
@@ -663,7 +671,7 @@
       "Before Simulation\n",
       "(8.877, 11.103, 14.169)\n",
       "(0.0, 0.0, 0.0)\n",
-      "(-0.008037430392332286, 1.312886937529265e-06, -0.005270886403637796)\n"
+      "(-6.5485793318729835, 0.5782968656073978, -2.892721297436873)\n"
      ]
     }
    ],
@@ -676,18 +684,27 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": 32,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [],
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "group hbonds type 4 16 10 5 11 2 8 13 12\n",
+      "group water molecule <> 64 155\n"
+     ]
+    }
+   ],
    "source": [
     "setupNvt(1.0, 300, 100, 10, True, True)\n"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 28,
+   "execution_count": 33,
    "metadata": {
     "collapsed": false
    },
@@ -696,10 +713,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "After Simulation\n",
-      "(9.19494075859492, 11.451470715040097, 15.346603769920547)\n",
-      "(-0.00397251412118858, -0.0015766077350572762, -0.010748494668691991)\n",
-      "(0.9883842516969316, -14.583172882856926, 8.907208281244325)\n"
+      "After Simulation\n"
      ]
     }
    ],
@@ -709,7 +723,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 33,
+   "execution_count": 34,
    "metadata": {
     "collapsed": false
    },
@@ -719,45 +733,45 @@
      "output_type": "stream",
      "text": [
       "After Simulation\n",
-      "(9.16068664175488, 11.429206577811751, 15.24330984999372)\n",
-      "(-0.0015833068495248546, -0.001403817380488644, -0.008289902424799454)\n",
-      "(13.358829422614223, 2.137560112207271, 7.673396610689865)\n",
+      "(8.876900161676868, 11.102896825149394, 14.169589288247082)\n",
+      "(-0.00019496947472768806, -0.0001982679397806109, 0.0011663080156146405)\n",
+      "(-7.275249211462906, -7.272328723352757, 44.12820576735664)\n",
       "After Simulation\n",
-      "(9.15927821638567, 11.427830899466468, 15.235121401807495)\n",
-      "(-0.001246020677135512, -0.0013984059963711667, -0.008070196711455662)\n",
-      "(12.40805030357972, -1.7527959363924894, 8.960159568852609)\n",
+      "(8.876610056261773, 11.10260345925065, 14.171332644677682)\n",
+      "(-0.0003714975519676922, -0.00036500752370294314, 0.0022845552896079164)\n",
+      "(-6.2225801876340325, -5.476885762588146, 41.3768781366258)\n",
       "After Simulation\n",
-      "(9.158194600759806, 11.426409766222134, 15.227169458897249)\n",
-      "(-0.0009441706314101759, -0.0015003728037725238, -0.007815302708438648)\n",
-      "(10.65514676647228, -6.07605915692026, 10.368858404403356)\n",
+      "(8.876157157834253, 11.102166801515972, 14.174158452565539)\n",
+      "(-0.0005125277443288929, -0.00047188330572354314, 0.0033103521823708566)\n",
+      "(-4.555373472526066, -2.6893414719358226, 37.02534049327575)\n",
       "After Simulation\n",
-      "(9.157389875359668, 11.424830154235247, 15.219490798350856)\n",
-      "(-0.0006979308556738653, -0.0017169684682439928, -0.007523409250983233)\n",
-      "(8.160525913347904, -10.523275950522015, 11.795031115215169)\n",
+      "(8.875584989318384, 11.101659682092855, 14.177953423027091)\n",
+      "(-0.0006037668096195482, -0.0004964839119661799, 0.0042063897661574505)\n",
+      "(-2.408551547914565, 0.8201202797539364, 31.409365365553107)\n",
       "After Simulation\n",
-      "(9.156798739166923, 11.42297582957708, 15.21212264167229)\n",
-      "(-0.0005248712592317892, -0.0020470200133530687, -0.007195748756532784)\n",
-      "(5.062548072552333, -14.759205840294774, 13.1104569035238)\n",
+      "(8.874949611429901, 11.101173823178707, 14.182571321170593)\n",
+      "(-0.0006354202578789395, -0.00042358697777448317, 0.004945156228720431)\n",
+      "(0.007352724210142868, 4.769733698421102, 24.946857410621984)\n",
       "After Simulation\n",
-      "(9.156340132876979, 11.420736114348063, 15.205099301328246)\n",
-      "(-0.00043859488793816077, -0.0024805044557486182, -0.006837227696717711)\n",
-      "(1.5258949523350773, -18.442095749153346, 14.162312571752029)\n",
+      "(8.874314136183575, 11.100812499725132, 14.18784383369226)\n",
+      "(-0.0006037805748563328, -0.0002457852189696521, 0.005510975824866854)\n",
+      "(2.435926910601111, 8.841404300175135, 18.129857249161056)\n",
       "After Simulation\n",
-      "(9.155921549393119, 11.418014820677302, 15.198448186311152)\n",
-      "(-0.0004483795370517027, -0.0029987931875714324, -0.006457178626983845)\n",
-      "(-2.2835754501043644, -21.25523079844196, 14.764657724071709)\n",
+      "(8.873742039187702, 11.100682248225269, 14.19359337406643)\n",
+      "(-0.0005126227610403542, 3.6909039546297554e-05, 0.005900824914850823)\n",
+      "(4.56017301403088, 12.783918729916333, 11.438437405077961)\n",
       "After Simulation\n",
-      "(9.15544337381159, 11.41473852803121, 15.192184944199788)\n",
-      "(-0.0005587795099894791, -0.003576050608646167, -0.006069728624428902)\n",
-      "(-6.17062148364839, -22.96370226404005, 14.73634014260719)\n",
+      "(8.873288882025417, 11.100886318426024, 14.199645582932265)\n",
+      "(-0.00037354788058265037, 0.0004183375169811782, 0.006123519845238144)\n",
+      "(6.097960460544347, 16.377146502363445, 5.30159886676118)\n",
       "After Simulation\n",
-      "(9.154803990419918, 11.410862719759379, 15.186308729570424)\n",
-      "(-0.0007682972706879979, -0.0041820791138989415, -0.005692841747614199)\n",
-      "(-9.867675469213063, -23.4682762221808, 13.964636327966875)\n",
+      "(8.872994937710649, 11.101518929660473, 14.205840507456694)\n",
+      "(-0.0002048893419585801, 0.0008869933647018987, 0.006197874897190633)\n",
+      "(6.816649281041242, 19.431535806263774, 0.057415482155040026)\n",
       "After Simulation\n",
-      "(9.153906779375593, 11.406374370377018, 15.18079926148538)\n",
-      "(-0.001067413177269657, -0.004785844901268223, -0.005345946764857376)\n",
-      "(-13.028659341582907, -22.803613229558476, 12.449877826848656)\n"
+      "(8.872879100560255, 11.102660317195808, 14.212041416858915)\n",
+      "(-2.9647915152282066e-05, 0.0014266599398714266, 0.006150103192858494)\n",
+      "(6.5927743820852065, 21.7766071567848, -4.064867477076364)\n"
      ]
     }
    ],
@@ -772,20 +786,26 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 34,
+   "execution_count": 26,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
     {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "hi\n"
+     "ename": "AttributeError",
+     "evalue": "'module' object has no attribute 'f'",
+     "output_type": "error",
+     "traceback": [
+      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
+      "\u001b[0;31mAttributeError\u001b[0m                            Traceback (most recent call last)",
+      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mu\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mf\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
+      "\u001b[0;31mAttributeError\u001b[0m: 'module' object has no attribute 'f'"
      ]
     }
    ],
-   "source": []
+   "source": [
+    "u.f"
+   ]
   },
   {
    "cell_type": "code",
@@ -796,6 +816,33 @@
    "outputs": [],
    "source": []
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
   {
    "cell_type": "code",
    "execution_count": null,
diff --git a/moldesign-examples/Untitled1.ipynb b/moldesign-examples/Untitled1.ipynb
index 362ad68..57e2bdd 100644
--- a/moldesign-examples/Untitled1.ipynb
+++ b/moldesign-examples/Untitled1.ipynb
@@ -2,34 +2,37 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": 1,
    "metadata": {
     "collapsed": false
    },
    "outputs": [
     {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "68cc4cb9c5e9457fbce778551546ccf4"
-      }
-     },
-     "metadata": {},
-     "output_type": "display_data"
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "OpenMM could not be imported; using remote docker container\n",
+      "PDBFixer could not be imported; using remote docker container\n",
+      "PySCF not installed; using remote docker container\n",
+      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
+     ]
     }
    ],
-   "source": []
+   "source": [
+    "import moldesign as mdt\n",
+    "from moldesign import units as u"
+   ]
   },
   {
    "cell_type": "code",
-   "execution_count": null,
+   "execution_count": 2,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "import moldesign as mdt\n",
-    "mdt.configure()\n",
-    "from moldesign.models.lammps import LAMMPSPotential"
+    "from moldesign.models.lammps_model import LAMMPSPotential\n",
+    "import parmed as med"
    ]
   },
   {
@@ -50,15 +53,11 @@
     "collapsed": false
    },
    "outputs": [],
-   "source": [
-    "mdmol = mdt.assign_forcefield(mol)\n",
-    "print \"Done parameterizing\"\n",
-    "\n"
-   ]
+   "source": []
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -67,11 +66,49 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Initialized!\n",
-      "Done setting energy model\n"
+      "Connecting to docker host at unix://var/run/docker.sock... done\n"
      ]
+    },
+    {
+     "name": "stderr",
+     "output_type": "stream",
+     "text": [
+      "Widget Javascript not detected.  It may not be installed or enabled properly.\n"
+     ]
+    },
+    {
+     "data": {
+      "application/vnd.jupyter.widget-view+json": {
+       "model_id": "b01f3fb76d0d417c9d966675853db11e"
+      }
+     },
+     "metadata": {},
+     "output_type": "display_data"
     }
    ],
+   "source": [
+    "mdmol = mdt.assign_forcefield(mol)\n",
+    "\n",
+    "print \"Done parameterizing\"\n",
+    "\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
    "source": [
     "mdmol.set_energy_model(LAMMPSPotential)\n",
     "print \"Done setting energy model\"\n"
@@ -79,32 +116,129 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "ename": "NameError",
-     "evalue": "global name 'lammps' is not defined",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mNameError\u001b[0m                                 Traceback (most recent call last)",
-      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mhello\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmdmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalculate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      2\u001b[0m \u001b[0;32mprint\u001b[0m \u001b[0;34m\"Done calculating\"\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/molecules/molecule.pyc\u001b[0m in \u001b[0;36mcalculate\u001b[0;34m(self, requests, wait, use_cache)\u001b[0m\n\u001b[1;32m    645\u001b[0m             \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mproperties\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    646\u001b[0m         \u001b[0;32melse\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 647\u001b[0;31m             \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0menergy_model\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcalculate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mto_calculate\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    648\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    649\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mwait\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/models/lammps.py\u001b[0m in \u001b[0;36mcalculate\u001b[0;34m(self, requests)\u001b[0m\n\u001b[1;32m     70\u001b[0m         \u001b[0;31m# Recreate system if molecule changed\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     71\u001b[0m         \u001b[0;31m# NOTE: WILL THIS WORK????\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 72\u001b[0;31m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mprep\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     73\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     74\u001b[0m         \u001b[0;31m# Run for 0 fs duration to evaluate system\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/models/lammps.py\u001b[0m in \u001b[0;36mprep\u001b[0;34m(self, force)\u001b[0m\n\u001b[1;32m     93\u001b[0m         \u001b[0;31m# If current molecule's velocity is not the same as last recorded velocity, create a new system\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     94\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_last_velocity\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0mNone\u001b[0m \u001b[0;32mor\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_last_velocity\u001b[0m \u001b[0;34m!=\u001b[0m \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mvelocities\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 95\u001b[0;31m             \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_create_system\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     96\u001b[0m         \u001b[0mself\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0m_prepped\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mTrue\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     97\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/models/lammps.py\u001b[0m in \u001b[0;36m_create_system\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m    122\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    123\u001b[0m         \u001b[0;31m# initialize lammps object\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 124\u001b[0;31m         \u001b[0mlmp\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mlammps\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    125\u001b[0m         \u001b[0mpylmp\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mPyLammps\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mptr\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mlmp\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    126\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;31mNameError\u001b[0m: global name 'lammps' is not defined"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "hello = mdmol.calculate()\n",
     "print \"Done calculating\""
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "hello['potential_energy']"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mdmol.set_integrator(mdt.integrators.LAMMPSNvt,\n",
+    "                   timestep=1.0*u.fs,\n",
+    "                   temperature=300.0*u.kelvin,\n",
+    "                   frame_interval=5.0*u.fs)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "print mdmol.atoms[1004].position"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "mdmol.run(20*u.fs)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "print mdmol.atoms[1004].position\n",
+    "print mdmol.atoms[1004].velocity"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": true
+   },
+   "outputs": [],
+   "source": []
+  },
   {
    "cell_type": "code",
    "execution_count": null,
diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
index 06c758f..cd81aed 100644
--- a/moldesign-examples/log.lammps
+++ b/moldesign-examples/log.lammps
@@ -7,8 +7,8 @@ angle_style harmonic
 dihedral_style charmm
 improper_style harmonic
 kspace_style pppm 0.0001
-read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpvO1faK/data.lammps_molecule
-  orthogonal box = (-7.11899 -0.265 7.09693) to (29.2502 30.5096 37.4841)
+read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmp5lYrjY/data.lammps_mol
+  orthogonal box = (-7.23036 -0.25076 7.0531) to (28.4484 30.3588 36.9393)
   1 by 1 by 1 MPI processor grid
   reading atoms ...
   1289 atoms
@@ -30,75 +30,20 @@ read_data /var/folders/l9/th_rqp090gg3375t46j58vsm0000gq/T/tmpvO1faK/data.lammps
   9 = max # of 1-3 neighbors
   19 = max # of 1-4 neighbors
   21 = max # of special neighbors
-info system
-info system
-print "$(x[1013])"
-8.8770000000000006679
-print "$(y[1013])"
-11.102999999999999758
-print "$(z[1013])"
-14.169000000000000483
-info system
-info system
-print "$(vx[1013])"
-0
-print "$(vy[1013])"
-0
-print "$(vz[1013])"
-0
-info system
-info system
-print "$(fx[1013])"
-8.4879833792737108472e-314
-print "$(fy[1013])"
-9.4428812719891132698e-312
-print "$(fz[1013])"
-9.4216613119006310485e-312
-neighbor 2.0 bin
-timestep 1.0
-thermo_style custom step temp pe etotal
-thermo 10
-fix 1 all nvt temp 300.0 300.0 100.0
-group hbonds type 4 16 10 5 11 2 8 13 12
-689 atoms in group hbonds
-fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31
-  92 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  0 = # of frozen angles
-neighbor 2.0 bin
-timestep 1.0
-thermo_style custom step temp pe etotal
-thermo 10
-fix 1 all nvt temp 300.0 300.0 100.0
-group hbonds type 4 16 10 5 11 2 8 13 12
-689 atoms in group hbonds
-fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31
-  92 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  0 = # of frozen angles
-neighbor 2.0 bin
-timestep 1.0
-thermo_style custom step temp pe etotal
-thermo 10
-fix 1 all nvt temp 300.0 300.0 100.0
-group hbonds type 4 16 10 5 11 2 8 13 12
-689 atoms in group hbonds
-fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31
-  92 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  0 = # of frozen angles
-run 200
+group hbond type 4 16 10 5 11 2 8 13 12
+689 atoms in group hbond
+group water molecule <> 64 155
+276 atoms in group water
+run 0
+WARNING: No fixes defined, atoms won't move (../verlet.cpp:55)
 PPPM initialization ...
 WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)
 WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
-  G vector (1/distance) = 0.243816
+  G vector (1/distance) = 0.245274
   grid = 15 15 12
   stencil order = 5
-  estimated absolute RMS force accuracy = 0.0251739
-  estimated relative force accuracy = 7.58106e-05
+  estimated absolute RMS force accuracy = 0.0239282
+  estimated relative force accuracy = 7.20591e-05
   using double precision FFTs
   3d grid and FFT values/proc = 6800 2700
 Neighbor list info ...
@@ -107,81 +52,10362 @@ Neighbor list info ...
   max neighbors/atom: 2000, page size: 100000
   master list distance cutoff = 12
   ghost atom cutoff = 12
-  binsize = 6 -> bins = 7 6 6
-Memory usage per processor = 19.8786 Mbytes
-Step Temp PotEng TotEng 
-       0            0   -4179.4486   -4179.4486 
-      10    144.04034   -4719.4291   -4179.5844 
-      20    277.46019   -5205.5623    -4165.677 
-      30    318.82877   -5344.9672   -4150.0378 
-      40    299.26578   -5262.1432   -4140.5334 
-      50    282.67358   -5193.8539   -4134.4296 
-      60    281.08847   -5181.8761   -4128.3925 
-      70    290.65138    -5211.586   -4122.2619 
-      80    298.87635   -5236.4983    -4116.348 
-      90    297.86912   -5226.2928   -4109.9175 
-     100    302.43081    -5238.005   -4104.5331 
-     110    317.75694   -5290.1682   -4099.2559 
-     120    313.02883   -5268.8831   -4095.6912 
-     130    296.83795   -5204.5817   -4092.0711 
-     140    313.75478   -5266.4548   -4090.5421 
-     150    322.05824   -5295.3643   -4088.3312 
-     160    323.17313   -5299.7748   -4088.5633 
-     170    317.07656   -5278.2833    -4089.921 
-     180    320.49039   -5294.5648   -4093.4079 
-     190    316.16636   -5283.0967   -4098.1457 
-     200    306.23636   -5251.6167   -4103.8821 
-Loop time of 1.39493 on 1 procs for 200 steps with 1289 atoms
+  binsize = 6 -> bins = 6 6 5
+WARNING: Inconsistent image flags (../domain.cpp:785)
+Memory usage per processor = 18.6299 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0    218.97279   -6058.2488    1486.5961   -3730.9541   -794.36387 
+Loop time of 0 on 1 procs for 0 steps with 1289 atoms
 
-Performance: 12.388 ns/day, 1.937 hours/ns, 143.377 timesteps/s
-99.9% CPU use with 1 MPI tasks x no OpenMP threads
+0.0% CPU use with 1 MPI tasks x no OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.95043    | 0.95043    | 0.95043    |   0.0 | 68.13
-Bond    | 0.086209   | 0.086209   | 0.086209   |   0.0 |  6.18
-Kspace  | 0.2257     | 0.2257     | 0.2257     |   0.0 | 16.18
-Neigh   | 0.11851    | 0.11851    | 0.11851    |   0.0 |  8.50
-Comm    | 0.0045416  | 0.0045416  | 0.0045416  |   0.0 |  0.33
-Output  | 0.00032425 | 0.00032425 | 0.00032425 |   0.0 |  0.02
-Modify  | 0.0082233  | 0.0082233  | 0.0082233  |   0.0 |  0.59
-Other   |            | 0.0009899  |            |       |  0.07
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Bond    | 0          | 0          | 0          |   0.0 |  0.00
+Kspace  | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 0          |            |       |  0.00
 
 Nlocal:    1289 ave 1289 max 1289 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    3661 ave 3661 max 3661 min
+Nghost:    3843 ave 3843 max 3843 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    271246 ave 271246 max 271246 min
+Neighs:    273301 ave 273301 max 273301 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 271246
-Ave neighs/atom = 210.431
+Total # of neighbors = 273301
+Ave neighs/atom = 212.026
 Ave special neighs/atom = 9.0706
-Neighbor list builds = 19
-Dangerous builds = 18
+Neighbor list builds = 0
+Dangerous builds = 0
+print "$(pe)"
+-4571.6526588654223815
 info system
 info system
-print "$(x[1013])"
-9.1949407585949192168
-print "$(y[1013])"
-11.451470715040096948
-print "$(z[1013])"
-15.346603769920546867
 info system
 info system
-print "$(vx[1013])"
--0.0039725141211885799108
-print "$(vy[1013])"
--0.0015766077350572761662
-print "$(vz[1013])"
--0.010748494668691991466
+print "$(fx[1])"
+-14.525772760415167184
+print "$(fy[1])"
+9.0821465640087950533
+print "$(fz[1])"
+29.158217703781421193
 info system
 info system
-print "$(fx[1013])"
-0.98838425169693155947
-print "$(fy[1013])"
--14.583172882856926478
-print "$(fz[1013])"
-8.9072082812443245103
-Total wall time: 1:43:07
+print "$(fx[2])"
+0.49680505734815222363
+print "$(fy[2])"
+0.87347985030723906963
+print "$(fz[2])"
+-3.2920173645519201777
+info system
+info system
+print "$(fx[3])"
+-6.5996895026690838293
+print "$(fy[3])"
+-3.4661739642085658275
+print "$(fz[3])"
+-5.0019746051228359818
+info system
+info system
+print "$(fx[4])"
+-0.31640785707150975714
+print "$(fy[4])"
+-3.7762217582708834662
+print "$(fz[4])"
+3.6405347664758083148
+info system
+info system
+print "$(fx[5])"
+12.004694129992278917
+print "$(fy[5])"
+-14.552129886768149447
+print "$(fz[5])"
+-7.89274014787322553info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+undump position
+undump velocity
+8432028673157461
+info system
+info system
+print "$(fx[9])"
+-2.5824033025254764517
+print "$(fy[9])"
+0.97616925556345235382
+print "$(fz[9])"
+0.42529858716727891865
+info system
+info system
+print "$(fx[10])"
+-2.3909045225565077608
+print "$(fy[10])"
+-4.3724790935661088653
+print "$(fz[10])"
+3.130988020517083914
+info system
+info system
+print "$(fx[11])"
+0.88027342528762897444
+print "$(fy[11])"
+-1.1730355610229605823
+print "$(fz[11])"
+-3.1406242249349243245
+info system
+info system
+print "$(fx[12])"
+17.907029106728504786
+print "$(fy[12])"
+-6.5812585619857557617
+print "$(fz[12])"
+8.8635703099422507023
+info system
+info system
+print "$(fx[13])"
+-12.150682592973895524
+print "$(fy[13])"
+2.2002879577211951201
+print "$(fz[13])"
+-6.6530642912199047245
+info system
+info system
+print "$(fx[14])"
+1.0375887487186710167
+print "$(fy[14])"
+3.7733308407038546051
+print "$(fz[14])"
+1.0247536349383761234
+info system
+info system
+print "$(fx[15])"
+-1.467899061575111741
+print "$(fy[15])"
+0.25459246598007456708
+print "$(fz[15])"
+-1.9065779807511056276
+info system
+info system
+print "$(fx[16])"
+-4.6988434744773206475
+print "$(fy[16])"
+-5.1969578038173116497
+print "$(fz[16])"
+4.1574873070751152682
+info system
+info system
+print "$(fx[17])"
+-0.044814981768669708007
+print "$(fy[17])"
+2.3005565160558623106
+print "$(fz[17])"
+-0.61963880870019039104
+info system
+info system
+print "$(fx[18])"
+1.5167338608139475653
+print "$(fy[18])"
+2.0313404824680256766
+print "$(fz[18])"
+-0.93276355952086886791
+info system
+info system
+print "$(fx[19])"
+0.28969137407120515437
+print "$(fy[19])"
+2.3946433788023075984
+print "$(fz[19])"
+-1.856398856175539569
+info system
+info system
+print "$(fx[20])"
+-8.3381216140610288079
+print "$(fy[20])"
+-12.479577989568406693
+print "$(fz[20])"
+3.5508173161970639775
+info system
+info system
+print "$(fx[21])"
+-0.33141023432598148979
+print "$(fy[21])"
+9.2288598100616869857
+print "$(fz[21])"
+-10.152424383316658307
+info system
+info system
+print "$(fx[22])"
+22.242438263827363443
+print "$(fy[22])"
+-14.326458697457910674
+print "$(fz[22])"
+2.7481844690045735824
+info system
+info system
+print "$(fx[23])"
+-4.2063454140273917048
+print "$(fy[23])"
+6.9464166166866947449
+print "$(fz[23])"
+-0.82946470602353261636
+info system
+info system
+print "$(fx[24])"
+-20.26818889710121141
+print "$(fy[24])"
+8.3619206084855086658
+print "$(fz[24])"
+13.052605024656827482
+info system
+info system
+print "$(fx[25])"
+-0.2419822988545024256
+print "$(fy[25])"
+0.19956702834542844327
+print "$(fz[25])"
+2.3897812514968004294
+info system
+info system
+print "$(fx[26])"
+-1.5462956614623502016
+print "$(fy[26])"
+3.7882115800428315389
+print "$(fz[26])"
+-5.6863191639400660904
+info system
+info system
+print "$(fx[27])"
+1.5123527725914396314
+print "$(fy[27])"
+-1.9364856414273736718
+print "$(fz[27])"
+1.4621921028424154088
+info system
+info system
+print "$(fx[28])"
+0.40920400234577947174
+print "$(fy[28])"
+-0.67584499760796334922
+print "$(fz[28])"
+1.0475566115981063131
+info system
+info system
+print "$(fx[29])"
+-0.65340390126622938105
+print "$(fy[29])"
+0.72324094950336437204
+print "$(fz[29])"
+6.5004481212253244493
+info system
+info system
+print "$(fx[30])"
+-0.65529954631109654795
+print "$(fy[30])"
+-0.69469296155311910379
+print "$(fz[30])"
+1.4704745708326367737
+info system
+info system
+print "$(fx[31])"
+2.8350029052453109557
+print "$(fy[31])"
+-2.6006539314447527644
+print "$(fz[31])"
+1.0700386361359817133
+info system
+info system
+print "$(fx[32])"
+3.5627320623050806603
+print "$(fy[32])"
+6.9534996872970147308
+print "$(fz[32])"
+-9.3593998623275442839
+info system
+info system
+print "$(fx[33])"
+-8.2029066610438299278
+print "$(fy[33])"
+-4.0174781101030783148
+print "$(fz[33])"
+3.4112548321375788518
+info system
+info system
+print "$(fx[34])"
+-12.339464227562261911
+print "$(fy[34])"
+-0.72361786564059538129
+print "$(fz[34])"
+-3.5017423052496345903
+info system
+info system
+print "$(fx[35])"
+-2.5200400011323123017
+print "$(fy[35])"
+0.74948770844126522128
+print "$(fz[35])"
+10.919981171532921138
+info system
+info system
+print "$(fx[36])"
+-1.487576390293630979
+print "$(fy[36])"
+10.929524809374150607
+print "$(fz[36])"
+2.5175312590435185989
+info system
+info system
+print "$(fx[37])"
+-5.8963962891764953866
+print "$(fy[37])"
+9.0005419797057530928
+print "$(fz[37])"
+-6.700460707492111645
+info system
+info system
+print "$(fx[38])"
+-0.2793256572441062402
+print "$(fy[38])"
+5.7451530957867786853
+print "$(fz[38])"
+0.098015219149227464368
+info system
+info system
+print "$(fx[39])"
+8.7462152456513919674
+print "$(fy[39])"
+-19.544499269976689959
+print "$(fz[39])"
+4.7794072865988219689
+info system
+info system
+print "$(fx[40])"
+2.7943107032137342038
+print "$(fy[40])"
+-1.8918439966193045798
+print "$(fz[40])"
+0.24203079832623952683
+info system
+info system
+print "$(fx[41])"
+6.5624880675327057489
+print "$(fy[41])"
+-4.8022311263966788175
+print "$(fz[41])"
+-3.8177161968673885006
+info system
+info system
+print "$(fx[42])"
+-0.071406017915972050392
+print "$(fy[42])"
+0.42289566016486263011
+print "$(fz[42])"
+-0.1998512620488081537
+info system
+info system
+print "$(fx[43])"
+1.6073179538628983298
+print "$(fy[43])"
+-2.6205416701261161627
+print "$(fz[43])"
+-5.7830617650230768945
+info system
+info system
+print "$(fx[44])"
+-0.67487844661733908946
+print "$(fy[44])"
+0.45699273118388411552
+print "$(fz[44])"
+0.043918999552895722494
+info system
+info system
+print "$(fx[45])"
+-0.29150546649738889871
+print "$(fy[45])"
+0.077701625154163678211
+print "$(fz[45])"
+1.2799722048613391134
+info system
+info system
+print "$(fx[46])"
+-0.11355639596562924765
+print "$(fy[46])"
+1.288795720892804253
+print "$(fz[46])"
+-1.1887110184536402446
+info system
+info system
+print "$(fx[47])"
+6.9965762691412587415
+print "$(fy[47])"
+8.0366141548656706561
+print "$(fz[47])"
+2.4725293253499938118
+info system
+info system
+print "$(fx[48])"
+-2.0867883209880950801
+print "$(fy[48])"
+1.465626944417364852
+print "$(fz[48])"
+0.56089924203405971959
+info system
+info system
+print "$(fx[49])"
+-2.9515193175871994313
+print "$(fy[49])"
+-9.4526509459314258521
+print "$(fz[49])"
+8.733667403214708358
+info system
+info system
+print "$(fx[50])"
+3.2652310406851006164
+print "$(fy[50])"
+-3.2876024967684491784
+print "$(fz[50])"
+-8.7283714780239769482
+info system
+info system
+print "$(fx[51])"
+14.725998106500167495
+print "$(fy[51])"
+3.429707750751717299
+print "$(fz[51])"
+-1.0698271399730745479
+info system
+info system
+print "$(fx[52])"
+-4.7398321387777118119
+print "$(fy[52])"
+5.2402504144606361081
+print "$(fz[52])"
+-1.3660656954471470659
+info system
+info system
+print "$(fx[53])"
+-10.411559809845815749
+print "$(fy[53])"
+-5.040360675687047376
+print "$(fz[53])"
+7.0726176744359454673
+info system
+info system
+print "$(fx[54])"
+-4.3856676581170939144
+print "$(fy[54])"
+0.93299926136613986483
+print "$(fz[54])"
+0.85643228578985453048
+info system
+info system
+print "$(fx[55])"
+-7.09089133992174947
+print "$(fy[55])"
+3.9815148238633231159
+print "$(fz[55])"
+1.046794125137598952
+info system
+info system
+print "$(fx[56])"
+2.7865180129445055179
+print "$(fy[56])"
+1.2313032227127749252
+print "$(fz[56])"
+0.30435027945377274294
+info system
+info system
+print "$(fx[57])"
+-2.5798327384574410992
+print "$(fy[57])"
+0.30616466657783580896
+print "$(fz[57])"
+-7.0972340383029486333
+info system
+info system
+print "$(fx[58])"
+0.77215820892514563933
+print "$(fy[58])"
+-8.7482360954817455223
+print "$(fz[58])"
+1.3414760673361558752
+info system
+info system
+print "$(fx[59])"
+-13.256068461032029404
+print "$(fy[59])"
+4.6072462981227850776
+print "$(fz[59])"
+2.1024799680380099609
+info system
+info system
+print "$(fx[60])"
+4.0552631402258025872
+print "$(fy[60])"
+-5.1475052473413267506
+print "$(fz[60])"
+0.68585625027356578176
+info system
+info system
+print "$(fx[61])"
+-4.8776013526137136367
+print "$(fy[61])"
+-0.15547055715616661664
+print "$(fz[61])"
+-2.3616175944272295162
+info system
+info system
+print "$(fx[62])"
+4.9726231185865117368
+print "$(fy[62])"
+3.6342725108997990802
+print "$(fz[62])"
+-3.9093041649303224006
+info system
+info system
+print "$(fx[63])"
+1.8166780807480118476
+print "$(fy[63])"
+-8.8800787232571600782
+print "$(fz[63])"
+6.320159191949286992
+info system
+info system
+print "$(fx[64])"
+-0.14910800952029198974
+print "$(fy[64])"
+3.7451436442562062723
+print "$(fz[64])"
+-3.0160712314354243269
+info system
+info system
+print "$(fx[65])"
+3.5745297238894804259
+print "$(fy[65])"
+-1.360500810177656783
+print "$(fz[65])"
+0.63657496377267908105
+info system
+info system
+print "$(fx[66])"
+-5.7335162956910963317
+print "$(fy[66])"
+3.4896337075040761988
+print "$(fz[66])"
+-1.0465312340165973115
+info system
+info system
+print "$(fx[67])"
+15.19649933592710056
+print "$(fy[67])"
+3.9660457347071673695
+print "$(fz[67])"
+-5.5525391453253050145
+info system
+info system
+print "$(fx[68])"
+-5.0441834218194587791
+print "$(fy[68])"
+-2.8572763724424601328
+print "$(fz[68])"
+2.7624186955541900623
+info system
+info system
+print "$(fx[69])"
+9.094311079957474675
+print "$(fy[69])"
+7.4610057703321741585
+print "$(fz[69])"
+-18.743473625785288306
+info system
+info system
+print "$(fx[70])"
+5.6827321445632827945
+print "$(fy[70])"
+4.9009103672117682038
+print "$(fz[70])"
+-9.2028810896306509903
+info system
+info system
+print "$(fx[71])"
+-5.7148077520118185646
+print "$(fy[71])"
+4.3481028794534983817
+print "$(fz[71])"
+-1.6276798300583998902
+info system
+info system
+print "$(fx[72])"
+-14.882961777466428899
+print "$(fy[72])"
+-2.571500003068681206
+print "$(fz[72])"
+5.1602860950368389936
+info system
+info system
+print "$(fx[73])"
+-0.4939253449490796366
+print "$(fy[73])"
+2.5427304463784241584
+print "$(fz[73])"
+-1.6382761057742978306
+info system
+info system
+print "$(fx[74])"
+3.0079467738704743773
+print "$(fy[74])"
+1.4140681907098180403
+print "$(fz[74])"
+-2.3708426760113012755
+info system
+info system
+print "$(fx[75])"
+12.823213162996498937
+print "$(fy[75])"
+-11.452342968172109394
+print "$(fz[75])"
+-4.5676927067380921343
+info system
+info system
+print "$(fx[76])"
+0.12848228182771795347
+print "$(fy[76])"
+-1.3936987257829629439
+print "$(fz[76])"
+-2.3738570409236183778
+info system
+info system
+print "$(fx[77])"
+-1.5693924397635206081
+print "$(fy[77])"
+0.36741871437711659532
+print "$(fz[77])"
+0.63876655187563435856
+info system
+info system
+print "$(fx[78])"
+-4.098076685952950271
+print "$(fy[78])"
+11.162962703170823175
+print "$(fz[78])"
+-1.8191911591001395099
+info system
+info system
+print "$(fx[79])"
+-3.4724243010592084069
+print "$(fy[79])"
+2.6895321663370772569
+print "$(fz[79])"
+0.55409698229874126962
+info system
+info system
+print "$(fx[80])"
+3.8684139111931514776
+print "$(fy[80])"
+-5.1117427786512070753
+print "$(fz[80])"
+0.64578068537976851538
+info system
+info system
+print "$(fx[81])"
+5.3532906461158624722
+print "$(fy[81])"
+-7.6598330949161663739
+print "$(fz[81])"
+18.352339282464360082
+info system
+info system
+print "$(fx[82])"
+3.9839985363327912182
+print "$(fy[82])"
+-2.0250430563052650434
+print "$(fz[82])"
+-2.4192150365489522024
+info system
+info system
+print "$(fx[83])"
+-6.8296927485634704169
+print "$(fy[83])"
+-5.7323199955050219145
+print "$(fz[83])"
+2.7308212779509202228
+info system
+info system
+print "$(fx[84])"
+1.5713737189587806409
+print "$(fy[84])"
+1.7144361350433092728
+print "$(fz[84])"
+-6.2108113739061758807
+info system
+info system
+print "$(fx[85])"
+6.6216102204676996479
+print "$(fy[85])"
+13.922888673590581021
+print "$(fz[85])"
+8.7067408579603196017
+info system
+info system
+print "$(fx[86])"
+-7.719724614003714791
+print "$(fy[86])"
+-3.4954453862934089514
+print "$(fz[86])"
+-4.3786882349464573139
+info system
+info system
+print "$(fx[87])"
+-1.4602148929197635852
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+-2.8381084296612120177
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+-1.5546348810339587487
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+-10.205890210343183
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+-4.4819203284338975379
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+-3.5832129828238685754
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+-0.49361725422605273739
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+-0.085129012258302355631
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+-2.5012416296233417334
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+-13.172010885593689267
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+-6.2254349460958842144
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+-1.7802692684808540946
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+-23.096515173407034638
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+-3.4924655586134289997
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+-0.002447186833294812125
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+-4.0480038458024383274
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+-0.27274391568191935775
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+-0.25579706921950517984
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+-0.39734538657243012594
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+-1.5406038820937602019
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+-0.012704401240678175888
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+-2.018945486785511445
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+-2.5198194926388621795
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+-2.6677468800453878472
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+-7.7896660725223156874
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+-0.038736098904893587203
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+-3.5329873382455634356
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+-7.7290320131144003568
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+-2.3194123029959858862
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+-1.0501782972859863285
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+-1.3180025432601230051
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+-7.7052872003132453216
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+-10.340527360816251345
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+-0.3597556084222468531
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+-0.80668914785880174723
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+-3.7536692786438194958
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+-7.4347960241162240891
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+-6.0138342745704589376
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+-2.9282059579856181131
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+-0.37736315586342755735
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+-1.8779609735816273908
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+-1.5039398171356386236
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+-1.3780435726677409125
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+-10.620115474254550492
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+-0.12700385624276930296
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+-0.4899111473872111433
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+-0.93590002976980746219
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+-5.6360521394855433996
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+-4.4063317873909282341
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+-8.5249081217428361867
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+-10.636622541475391657
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+-0.68658502667907395089
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+-4.3108979300682817026
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+-1.3520977579318900208
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+-2.8420659442529214722
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+-2.180594613549679206
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+-1.6478901803388923408
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+-0.7916077101449564557
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+-0.10592934530487799205
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+-0.1203631398310452405
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+-5.134814308869197319
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+-9.5212770454838651091
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+-12.34270084813154611
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+-0.92161146950568051395
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+-1.4358198443998650973
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+-4.9107955291939546782
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+-3.4122925623927859995
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+-7.4805549015542061042
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+-0.2573184830969353909
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+-4.1503457486473589455
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+-0.86504440147526240334
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+-3.3578551064921011715
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+-4.7162345682559276838
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+-2.2633274304163260027
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+-0.23162269193483669971
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+-0.098625926230913874004
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+-0.86025105156376102666
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+-0.87556530366165952195
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+-1.5778991574425582645
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+-6.4782012572545717433
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+-1.7939112965815076084
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+-2.600137714056574012
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+-7.5156313752850367749
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+-5.4996207007308068881
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+-2.5824346786689087452
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+-0.03672956557029993796
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+-2.8271493439108774659
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+-0.72019111000449953508
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+-0.31387563889306607789
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+-3.8554083201775788403
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+-5.6464190737761068561
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+-2.2806983998229908295
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+-2.4101633930221710855
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+-0.79613227366426786435
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+-0.73071141457075805548
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+-0.54994415770296645185
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+-1.1188335100057136273
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+-0.19809242950902930525
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+-1.1369317015464681653
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+-3.8405196687660843047
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+-4.7971397858122397651
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+-2.3439209962409881527
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+-4.4632512363005218958
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+-2.5836227295354960987
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+-9.4605274540787682724
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+-1.2629386643132511914
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+-2.082923563335098649
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+-2.7743699902803409252
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+-9.6970766896805198343
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+-0.098803424131515937834
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+-0.55442417108032282513
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+-0.83556392008442803565
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+-0.28277906034879224384
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+-0.78545108059615387219
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+-2.0553422432964452149
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+-0.96306418241013647119
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+-7.1758581295907744035
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+-1.2179297543899954004
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+-0.93282490939048057221
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+-1.3551545459155462936
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+-1.2924435320462315246
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+-0.17692256299690026222
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+-0.38802336215863653113
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+-0.049240456276702454508
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+-0.66346832038994418834
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+-10.364664717240355429
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+-1.9837298834897432176
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+-2.6824848391649105395
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+-0.027020650256501025505
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+-3.9451129482331195319
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+-6.5706788137214804379
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+-3.670572845319835853
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+-12.687211236547407012
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+-1.1473130197146963472
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+-13.668209734664140242
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+-3.0517246708741523342
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+-1.9784719875923388877
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+-0.80856556867541173883
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+-0.51236137037411388917
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+-1.6791107889474523596
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+-0.735225359960599123
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+-0.201761794296779845
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+-22.518117723916283524
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+-1.2027533273253276924
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+-10.971126016113780466
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+-7.1343685023499876507
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+-3.4852403216834204613
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+-14.426005145692091247
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+-10.600713317175157968
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+-1.697848150298664649
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+-2.1903973039616579932
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+-1.6652612192293676507
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+-10.055636102159779099
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+-0.81923791811223478643
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+-5.6256794747845120241
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+-0.55176529950792896351
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+-8.081404550166759293
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+-18.417900167024303215
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+-1.1453138021251099143
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+-0.78539561631222332139
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+-0.17756601593756524138
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+-2.8517488585310615257
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+-2.0208601311131277889
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+-0.34462641468182919624
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+-6.5927529178012092004
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+-14.510191377573177007
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+-4.9577893729622042329
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+-1.6993872078567215933
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+-11.156645875080293706
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+-10.143718945084804872
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+-6.8496026612483396079
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+-7.9492025964729640108
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+-3.6813839068471567728
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+-17.754301350811282134
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+-16.230111905918462867
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+-2.0295484212305314742
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+-8.0044347964563424824
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+-1.3102063277705100486
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+-1.0084060238909846596
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+-1.4702144002290096214
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+-0.42651817518542312069
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+-0.25753226036796839082
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+-2.0670636024155144561
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+-3.3380088191093650885
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+-6.1644835973113707439
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+-10.580129360313021536
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+-1.6216560606956802459
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+-1.3104474721108301249
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+-1.8644246530054153776
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+-1.8185483129308586125
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+-5.2300889899544333872
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+-2.0110898792476228358
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+-0.11330003509430651432
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+-0.85555953985608412804
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+-0.81111828475103542324
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+-0.052354492519611051105
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+-3.0286242852857565566
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+-0.70241296831217647778
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+-18.184781057620817535
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+-12.569563201617805603
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+-0.59752946908930593128
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+-0.63130269062677990544
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+-1.0959987003218192303
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+-0.56789935997484719543
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+-3.9802808684374730852
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+-13.922927222762400135
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+-6.1552707752548840858
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+-4.9755670086012937503
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+-0.40091714861475435949
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+-6.3005444736055915556
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+-0.11292297669180131892
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+-7.6793139833801085103
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+-1.2866662065792477954
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+-2.2809366940965469794
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+-3.1913999097348884071
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+-1.5736652762487219892
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+-1.5247360156620466398
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+-3.4858078908269884977
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+-4.5240881715529663865
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+-0.13062046256334541861
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+-0.52084032578924188694
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+-5.1721282034903151015
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+-1.8308873799648670566
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+-0.36334977906591348074
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+-0.88607376126255055215
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+-4.5004011919602282532
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+-9.0476854642467419154
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+-6.1031061421858430194
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+-2.0895816543448435532
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+-1.3823162171402088028
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+-1.5678172129484377884
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+-0.68639658813145576488
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+-3.1610165415554978274
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+-2.4646861538646138712
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+-20.413110917675442835
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+-1.7855466966544046858
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+-2.0251367680091005852
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+-10.896141430288910357
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+-0.78999918735416307936
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+-2.1322288957535975307
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+-2.5920435858175236987
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+-1.0460545660971007909
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+-0.9679922552893686083
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+-11.3525909910169851
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+-1.2853439188203084065
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+-1.1191376250747984145
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+-0.54367715932126714495
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+-0.47315371099384656572
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+-1.0836898291275962602
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+-0.95746813444631873047
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+-1.3959400465187612461
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+-0.076593004203084846804
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+-6.9867882185875345158
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+-5.7816534427643553329
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+-0.85955754451542676353
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+-3.3479716680222235681
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+-1.9186157711534412851
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+-1.0240498793678649569
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+-1.5454207734162694887
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+-0.75765932402433089354
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+-15.281698577600234756
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+-11.958888083983882922
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+-6.0373866054110072454
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+-1.7830101217107110489
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+-3.2251875986409523911
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+-3.5725159210188994763
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+-4.6015741515719872368
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+-0.38932754494383364774
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+-0.73383394119535416689
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+-3.1126923729598976465
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+-2.8278946049775801619
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+-10.808776678501109458
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+-0.44408948352195815046
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+-0.71057706656083108321
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+-0.10882236578627581258
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+-8.8407840239905794988
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+-4.9793213149586854627
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+-2.7027482570683400986
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+-7.1371922778398397824
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+-3.6262208985311712439
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+-1.1608590463792880509
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+-5.926095242154345577
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+-0.31128048262228985577
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+-0.94126589219310141665
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+-9.5853884307340155857
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+-4.4657832603123832627
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+-2.9018104325896336704
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+-15.248789863139421641
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+-1.3980166366056168137
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+-1.575825942259156065
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+-16.485747792938319378
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+-0.415838586184540282
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+-3.0240987271728005936
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+-0.87127695275546102049
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+-0.6199671565984878896
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+-0.44551091085725913477
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+-0.098138775851558016083
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+-0.79170081913747825109
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+-1.3498131734777223389
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+-1.2426706472321280561
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+-8.497767073083300815
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+-3.4579117728615371696
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+-1.8015857160497812384
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+-11.694558392472719888
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+-9.0575188312156598158
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+-0.55718330697314200073
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+-1.8299331620633931816
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+-0.5054031794966759028
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+-0.068193458157760178384
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+-14.663189519025907614
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+5.5927674568940739519
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+-5.0517121558681958859
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+-11.116249614532405232
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+-36.409265686005518603
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+-8.907567193276866746
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+-11.355719074865669782
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+-4.0974662111883182192
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+-1.0158387387495895204
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+-1.6715716840739416327
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+-14.966699212365767835
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+-8.6365812336671403671
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+-6.2869714903029683128
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+-2.9300254639776190935
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+-6.9261976836202023833
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+-0.15825731914144613999
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+-4.972845796014924602
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+-3.0665188501509033081
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+-6.9519020595936273921
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+-16.13536613214775528
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+-4.7961196559579182264
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+-2.1234656088880194957
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+-0.5276544914986632806
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+-2.7010974734884207749
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+-3.3286367621580095211
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+-1.4535475971866498313
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+-19.315201090173182763
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+-1.1237334632454769601
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+-12.641379802642527252
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+-21.438507509151278896
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+-14.099054106799746577
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+-1.7259444512856298992
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+-2.5684353595269087123
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+-0.7512057496908334242
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+-7.8498352532986581664
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+-3.2041989484502697572
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+-3.8506526597066392803
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+-6.2163044509770166712
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+-2.4508942310108823293
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+-0.62129467571076357757
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+-2.0394192084099365125
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+-0.96357541072878494237
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+-4.7576088392190687415
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+-0.66889534820446416852
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+-1.7901897125461283533
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+-0.30742649455725068464
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+-0.12325125876903086919
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+-1.5863467367533192753
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+-0.57561442543332974608
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+-5.837578090513400042
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+-5.5072369402994825194
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+-5.4010224193619427169
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+-2.0417151756608644675
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+-19.315264546414862679
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+-2.4506160849314255756
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+-6.2670574425011240649
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+-4.4209000858837006476
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+-1.5429294010793990211
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+-0.21877763819426768177
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+-1.5642244435345944442
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+-0.96096599992380749011
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+-1.0323718961371570746
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+-2.0119346598351786071
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+-4.6888278008217509907
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+-6.2937383880478421361
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+-10.229309785183161807
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+-0.084364514291541889413
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+-1.8528798674989364059
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+-10.870183574670273075
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+-16.038110845437529406
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+-2.1128987287238074622
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+-2.4247838095931975033
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+-1.1491289190597171466
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+-12.035733463222380024
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+-6.2334503180727507399
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+-6.4051275480761153958
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+-0.26260281104719529477
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+-5.3939789486630713711
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+-0.63209002585763407467
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+-0.23284820354996974001
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+-7.9800735941057610034
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+-1.6933604121450760438
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+-12.486188839207754242
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+-3.2977913251091157676
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+-3.8770560221006764579
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+-8.0784972350166395216
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+-2.2286784332988824886
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+-1.4736173961141605382
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+-0.32545108459145016822
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+-1.0458994463330677505
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+-1.5440122125639128559
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+-0.68986867526707762455
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+-4.7489816236453910037
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+-3.5985263045445563534
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+-1.2620616677677654049
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+-6.3811727954124490836
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+-1.4005162364419316834
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+-12.296062231817295185
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+-1.3582913878292213194
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+-13.848441929848725351
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+-15.898339699489948629
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+-7.9355540570063691774
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+-3.329702766327723662
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+-0.098689048279071101
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+-0.164394375409796345
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+-1.7112034774611033505
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+-0.14067175982442256532
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+-0.077883538783181299747
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+-0.46953403560486151047
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+-0.95882617676808357121
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+-1.5102766739275235164
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+-0.85190112899152792281
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+-3.0004359138290714881
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+-1.5333620631768098974
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+-14.955063794171369551
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+-6.8051065434808695187
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+-3.2134185542128252955
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+-1.3676576199814207691
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+-3.4720160559038228953
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+-3.3944968907010006909
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+-1.7179334540636921336
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+-6.7030154862224984313
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+-6.8488015212673776233
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+-0.14256169763455744937
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+-3.1759261139888090852
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+-10.263653864727270815
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+-1.4729399642189242581
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+-1.221012224017645309
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+-0.69190524464419267403
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+-15.490195806397338174
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+-1.4925356378770999743
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+-6.326874204006145419
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+-7.3910057672692923703
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+-39.879610850445558867
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+-1.0464489641741221426
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+-5.8906546710223821606
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+-31.925913932757261193
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+-4.6979410025677061924
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+-0.17841582622642918055
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+-0.66500513952444240129
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+-2.4024797993379278793
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+-4.1136473144782392808
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+-7.9896882669216600092
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+-18.332151942986136817
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+-5.0688507375848779191
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+-0.32838853522838351573
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+-16.578687187644820966
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+-10.991724698317042908
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+-8.0689400786449319014
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+-0.62364248241364750314
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+-13.822124301888875308
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+-14.740778104951296257
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+-1.2665332646128413252
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+-8.5036035892968016014
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+-4.594074228177929875
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+-4.602651653588062608
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+-10.155975926841639634
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+-8.5038074473040001777
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+-12.167121423406664249
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+-1.9763667410585150641
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+-3.5788380735930922505
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+-4.9825459365493420805
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+-0.07637390353757772532
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+-4.5046797949817580786
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+-2.1542019827192788739
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+-0.96782751485046381035
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+-0.20741652929436416031
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+-0.84460650906794298987
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+-18.100745824576883081
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+-25.15760114792612967
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+-11.030587179074561988
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+-1.1991936049739995163
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+-12.696421391700214443
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+-2.1430880424038285526
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+-2.1792049932455266337
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+-17.678256825330681323
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+-5.8645373265512583671
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+-1.9058092874058329969
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+-9.7148973582086828316
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+-1.9634199632649176337
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+-0.67390833037008035511
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+-2.4707748643517706277
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+-0.9845785792800112457
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+-6.5996530770991910231
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+-19.724590933834647899
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+-2.9904991106477467611
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+-13.181650852290525577
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+-29.638200056953916572
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+-10.077373573549465391
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+-8.4019878822707756427
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+-11.681743785130297653
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+-3.7559603370942991063
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+-2.5823768261019743875
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+-8.6107817389122640606
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+-7.1443425322145666101
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+-3.9529017407349971158
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+-6.0973100300602265378
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+-4.2598159963669957051
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+-0.16165700446572239812
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+-2.3021190113225826757
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+-4.9847082927553731935
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+-0.41662536885028372824
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+-5.6402020187290613507
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+-2.2211968625971918456
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+-3.7977195617089276602
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+-2.8782996657162458476
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+-1.860592412997896572
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+-0.11119057852673072673
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+-4.6236301858339921012
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+-1.499263972635575648
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+-2.4184772431484602428
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+-0.51223144707179901758
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+-0.7456102364077319411
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+-0.74893849112475063823
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+-1.6796257247190906625
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+-1.3493706070176016976
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+-0.16875205602136783556
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+-0.37246142315674324319
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+-3.940082255386062382
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+-4.9403170392671320599
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+-2.6439726888146442008
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+-0.58126018802096668381
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+-2.6672005125140740844
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+-15.315961518962874166
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+-8.9296916396563865703
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+-12.14335692747101092
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+-15.303610956023755207
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+-16.276692589922667764
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+-2.0436932868610147018
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+-1.3422806312215029845
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+-6.9016467132331573708
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+-1.8173376889013168611
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+-0.50484127161664726913
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+-0.26300990588537009884
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+-1.9168689477488427553
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+-17.628836077495524393
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+-7.1049254039622473655
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+-10.663329703175996599
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+-2.7801247560192892117
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+-1.8443159601184084817
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+-17.991339929716055224
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+-16.482037160081308258
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+-0.59050822042120132416
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+-0.52906624736080853921
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+-5.6922192813514049803
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+-3.0422204409532036529
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+-1.7934033779746807458
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+-0.27269754697152476242
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+-1.5604580629908801903
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+-1.9873063379516988647
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+-0.068604596776657505997
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+-0.73220061852527773549
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+-0.29856396885381619732
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+-3.5005095475546612604
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+-0.75090968526201962163
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+-7.1923021947385601393
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+-2.8598505535351397278
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+-10.685248534859100644
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+-6.3400374515475048653
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+-0.5356093951783132967
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+-1.8289180861383158572
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+-17.679567496796032344
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+-1.2150819921261639678
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+-1.8764047310136822144
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+-6.2523185415746960203
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+-0.39512745878947586053
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+-2.1902113185834686249
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+-2.4889882131752001371
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+-12.508263226903965304
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+-0.65533798796248443619
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+-1.2016958507692359071
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+-1.3431336365145063461
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+-4.56750239828086535
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+-4.4225814832857883729
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+-1.020628286408165053
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+-4.1630366694493261548
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+-7.7806937790084234052
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+-3.7227052900941601798
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+-6.1079030699036458429
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+-12.549232922687858505
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+-10.775207278078726247
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+-8.3676900048919051756
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+-8.2212785805754649004
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+-9.4782089877503761244
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+-1.7519875267950884012
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+-0.77916274151449993468
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+-3.7391811828249092997
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+-0.88071128268486109647
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+-0.02389034057891414875
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+-5.1783106307792658995
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+-2.594720415229065491
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+-0.5191118566167491899
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+-3.2229785643058925793
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+-1.2133241168583028813
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+-11.877087234110300429
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+-1.9882891371801449942
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+-11.138119966229835356
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+-4.8141827331592690342
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+-0.79948522706022462359
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+-2.0705053485162672189
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+-1.1858010427955827382
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+-6.1241182571229551002
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+-16.256565465577619278
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+-3.1307783623777827309
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+-1.2174042881462232568
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+-1.3141684426464577129
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+-2.8876274634295318045
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+-1.7835112308127527569
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+-2.5463546502989196085
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+-1.5256783823129704825
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+-3.5588238266504257368
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+-4.7869151622919758893
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+-2.8713880924016774721
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+-6.0490540409971513824
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+-0.36879831144668434595
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+-0.51839553406097071964
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+-3.7033919455385593267
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+-3.1449876570515087337
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+-1.0541837023859510492
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+-9.1710158389136058332
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+-4.0472697022611257012
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+-6.4417804201600166181
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+-1.3018200276606401999
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+-5.7816779283850738835
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+-0.088678860577744322846
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+-4.7329233458944406365
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+-4.5893793963852216322
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+-0.70566505098032938914
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+-12.597029118055841579
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+-1.1286698682612588129
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+-3.7774042371946010554
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+-17.035944103254717419
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+-7.3496521735485185189
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+-0.057042199619997624449
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+-3.5545993679529748199
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+-2.0284394614783614053
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+-2.7915173755275386469
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+-5.9180916626599948671
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+-3.6693785654902635329
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+-1.1675372372924164299
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+-0.8393334469567167444
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+-1.3981892396483783791
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+-1.7109055461541660126
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+-0.26051916288259785448
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+-2.0841224542602141412
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+-2.1401332653702658249
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+-0.48344824927810070569
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+-1.1099001904435572552
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+-1.6936825539731998891
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+-0.4574502468872171379
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+-1.1628479383961916049
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+-8.2978063148849035002
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+-1.6205282638322660027
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+-0.26884317070687391293
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+-1.584370662259489082
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+-0.97700069416079604601
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+-1.4203580922133698383
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+-0.16051860696732389577
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+-0.90026803339327443609
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+-2.0288456657096451963
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+-2.9600638417072477893
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+-2.697721133174958652
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+-308.34965212109693766
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+-6.7795394179640844357
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+-197.89048771408968719
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+-25.594467430905972094
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+-5.0491706855812026333
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+-2.016702032393947519
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+-2.734528196429590885
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+-1.8992093151834787967
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+-2.4750825866458736613
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+-12.849211277651413354
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+-7.877230404742181058
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+-0.81830309469816198131
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+-9.4470688147960455439
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+-1.2509330588822462627
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+-8.5048680225117685438
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+-1.3196244433833748122
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+-0.63467338991740196441
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+-3.5316402613410016187
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+-0.49976375788421384394
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+-0.60648457211621809027
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+-0.41005253420535564546
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+-0.063190187476387910115
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+-0.196178152595562455
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+-0.045138912680776757669
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+-12.070708711540682145
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+-2.4105750237416212478
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+-0.42548261274641108187
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+-4.9571580020417496115
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+-4.971283587237176782
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+-6.5300995855809924606
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+-1.0570602623507463491
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+-0.056889730295921481229
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+-4.1499331498269258489
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+-1.301229899166516546
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+-6.649235783976324754
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+-2.5268287273581111485
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+-1.53272116240739531
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+-0.26195658920257536284
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+-0.70739530632608760286
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+-2.9666318944071283781
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+-2.794296653423089527
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+-0.77525015706699818008
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+-4.2581316492908589666
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+-2.1007967140537617823
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+-0.15780009142054784999
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+-1.7868521304252014126
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+-1.8986445173447241697
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+-9.5423348313831404255
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+-3.3593871096293153045
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+-6.5961133792041470869
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+-0.1126579027271628064
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+-8.1920492705758292118
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+-0.63171201427384060523
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+-2.0286333643099863089
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+-8.7064351183557295855
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+-7.1370375380770543217
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+-5.2531177725930238154
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+-1.0031131593231041865
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+-6.346651945933234451
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+-0.72439503982695552242
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+-1.7291936883739298381
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+-0.84694855471635943633
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+-0.51273671223611450021
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+-5.6212218785503544893
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+-5.8195735800230465884
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+-0.13803465851098059569
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+-1.8008506753855895166
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+-6.9569406071849364537
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+-2.409460219793121194
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+-2.5902444954504266761
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+-4.3639392312924840667
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+-4.0244261400966685471
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+-1.4545103096149583077
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+-4.6440566418056432596
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+-3.3143243936228836688
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+-11.660008044884571987
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+-5.9280739673424314162
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+-7.1124522687670372889
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+-8.0335104387158455808
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+-1.4939787806791811064
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+-16.114466080518571545
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+6.7688104522790402129
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+-1.6200551171893953217
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+-0.84700035176872057185
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+-1.7150053182146203223
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+-4.0474337690190456129
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+-0.043775464382175832689
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+-0.28464623561035096166
+print "$(fy[598])"
+-0.59260355581958856774
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+-2.2129228526691711032
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+-2.7757259743898328175
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+-7.2103104416603320814
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+-10.190299208009939491
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+-21.497307620012747975
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+-0.92359206910010738234
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+-3.6406293082168028619
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+-1.8149167605956200156
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+-0.21670661354690690104
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+-3.1435274040281204755
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+-4.05639244549603184
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+-8.095529175836992053
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+-1.9607749917988093191
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+-0.93766985867296781532
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+-2.5661418454999673777
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+-0.12982564448013103608
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+-0.25944536532606465862
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+-1.4008978945920562698
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+-0.85645818849720856125
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+-1.0892720684688983468
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+-0.87827501608833236091
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+-0.41563679125511943102
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+-0.071249163581631191899
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+-2.3509682753154952373
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+-4.1381339513094257399
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+-5.8576880243708204787
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+-0.14150691425048234073
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+-11.725077039117453026
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+-11.177235567036419184
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+-1.8841590731816246773
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+-8.2549959078000885171
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+-0.78657310184379480855
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+-1.6055386263612687614
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+-4.726178586487765898
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+-0.43318785242189583595
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+-1.0410272602442069978
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+-0.47274290667970780833
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+-1.8304360481177968101
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+-2.6694748224728521713
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+-0.13162662195092911244
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+-0.32736573365215343445
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+-0.16312390316978345184
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+-0.64177238773653755288
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+-1.3128944894965344226
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+-8.5845628223963448278
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+-1.0590932157149990367
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+-1.3319511647090127582
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+-0.020580821757892220347
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+-1.6449035969115530786
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+-5.5792609862233621953
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+-9.9821833396244237235
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+-6.4832671870537685876
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+-8.0667376091330122989
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+-0.66015623512983889754
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+-2.2930190810481514418
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+-4.3245583268332303817
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+-3.7995782636990997894
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+-6.3919768435194210809
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+-5.9608749612373550519
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+-0.10067896883365612393
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+-0.69966111602106673129
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+-0.24286069157465819957
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+-0.72252230735863554045
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+-0.35856594138701597396
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+-2.4837123734429282784
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+-3.6470440437299314063
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+-0.40747170744291605349
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+-0.57431665273382015435
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+-0.75495825162907936878
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+-1.1257252297358095738
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+-1.3875706660322035813
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+-0.9297667340105748579
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+-1.5026719266046044687
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+-22.093010539947155024
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+-2.9335137054633797504
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+-2.3319826219374970577
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+-6.3427339936112208107
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+-5.7711085387917240297
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+-12.010850849315916733
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+-9.993508277257353356
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+-7.1814946824234366929
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+-9.6644219603769840887
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+-18.520268219040943336
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+-3.3060153270083589838
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+-0.16586607607916903362
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+-9.2023793156894129197
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+-17.372349424805499041
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+-11.919957440350936295
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+-20.51941265628042288
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+-12.589156021389825924
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+-4.7691958790698301129
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+-3.0460232981365047422
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+-3.9341121074262583868
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+-3.8046344133814966604
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+-4.6840539974014605562
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+-1.7162617278554321842
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+-0.11423308104219202785
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+-1.0266619395821663385
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+-0.8444193298930618985
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+-4.9434142575268316122
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+-0.83123012322376932381
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+-0.96000063433198601359
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+-0.48675187603473757392
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+-0.27093221160026192962
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+-10.950796320820074925
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+-4.4954502218457195184
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+-2.6901530442576619961
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+-0.92572218646137738318
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+-6.6897959715742683073
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+-5.8350101284984514649
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+-5.5455858868174985332
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+-20.889339029068366926
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+-0.52896417308444076966
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+-0.50886469226373864938
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+-2.5223722034042204143
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+-2.6453932681707770236
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+-6.9495168401899949373
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+-0.20515261307133247914
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+-0.075126336344304656123
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+-7.1601347864958002631
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+-0.38478650699032079796
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+-0.060554457380157557245
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+-0.00094466951937305365661
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+-0.65234685994442143109
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+-0.14246047371533554493
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+-0.29454777018639000108
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+-3.2169304322813001562
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+-3.7800097319420395969
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+-1.7061803986891321827
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+-1.5570475838787569689
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+-1.8573337458039134162
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+-2.0823119493011503778
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+-4.0818540264514879823
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+-0.9800379019393725688
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+-2.2544485627485331136
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+-4.4728945509027289162
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+-5.1166185744825591897
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+-2.4719588496238835695
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+-3.3778217591640267159
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+-1.8153668940292957412
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+-0.63542613206461762143
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+-3.8202784389557482569
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+-2.0588290045212214174
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+-5.4453454933722849063
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+-11.804003449124641278
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+-1.1360572393000734071
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+-4.3681136558079369792
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+-5.5032184730226596514
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+-7.7962919475302712158
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+-3.0383843900457017106
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+-5.0913014132702105741
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+-6.5182732068835935735
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+-2.3967601933212403509
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+-4.9129437195277230188
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+-8.2588634526116191381
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+-3.7497892202741693879
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+-3.2384294010913285966
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+-2.8763962880507860653
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+-8.8300532235597799513
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+-0.16714917014749053337
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+print "$(fz[695])"
+2.4513430943711158605
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+-0.51880161251558920554
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+-5.9886345269759013732
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+-3.7830816693049391652
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+print "$(fx[697])"
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+4.0317012457958307792
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+print "$(fx[698])"
+2.3163422144852292561
+print "$(fy[698])"
+-1.4590608468594750136
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+-1.3891319709047298403
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+print "$(fx[699])"
+-1.9988208257780761823
+print "$(fy[699])"
+-6.8214475642213141526
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+print "$(fx[700])"
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+print "$(fy[700])"
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+-1.3083393950829476093
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+print "$(fx[701])"
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+print "$(fy[701])"
+-3.228451951593540592
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+-1.8181700224158277024
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+-0.52853838929305962946
+print "$(fy[702])"
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+print "$(fx[703])"
+-0.68409790254382063512
+print "$(fy[703])"
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+-0.36113857254919234929
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+-2.3035385336911478049
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+-3.8277352649955922459
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+-2.1072362583093684485
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+-5.8179241311230223133
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+-6.409503893899202609
+print "$(fy[707])"
+-4.8792123509238267687
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+7.1144618703218966971
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+print "$(fx[708])"
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+-2.5696188890366249424
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+-10.66123686853325836
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+-1.0882504563620150062
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+-3.7176047566679875089
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+-3.7137413829674352783
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+-4.6650643928206028122
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+-0.13097429777681662832
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+-2.7466093633589809819
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+print "$(fx[712])"
+-0.75365834874508730312
+print "$(fy[712])"
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+print "$(fx[713])"
+-0.099179272078761621101
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+-0.19160853738318567308
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+-5.5663486806853059718
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+-8.6899588285445794611
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+-4.2450403111552974522
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+-1.5799926942474376013
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+-1.710606846994877861
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+-2.4105234502967465282
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+-3.5159787928434722559
+print "$(fy[719])"
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+-1.7133793925998030971
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+-13.109141034690086514
+print "$(fy[721])"
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+-9.6321978730816031344
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+-0.35159150816577405818
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+1.2437449275520262582
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+print "$(fy[723])"
+-7.6814073158101061622
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+5.6995593720535868698
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+-1.0731267892883478154
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+-3.9126117065703742703
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+4.9070656990686059018
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+-0.6176002805355583769
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+-0.44790000319673439755
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+-1.661066275346583021
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+-1.1977348775067930831
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+-0.14451525730139661019
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+-7.4094929419922195279
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+-12.456103144677681982
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+-0.87325403792758138355
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+-0.75842936701595031757
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+print "$(fy[730])"
+8.8938748713131463575
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+-0.23351076112004931495
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+-1.2628663728104803088
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+-1.0412348973609755198
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+-1.4460475592049135685
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+-0.58175842011069600623
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+-1.1216210037870359972
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+-0.78253143459773155666
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+9.031887713802957407
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+4.260558943586686631
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+-0.61090471629862030944
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+-1.8384914108531655863
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+-1.5349355240599984462
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+-2.3146128446461933237
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+-0.60414544763711697239
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+-1.3185928837070304276
+print "$(fy[737])"
+-0.014398010921144122065
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+-1.4653141237536240205
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+-12.47583030950638161
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+-4.1865417336355923439
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+7.1179069127286940244
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+7.3524550535324237899
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+-10.782936550394088826
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+4.7290386348240165404
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+-1.2406200568080689717
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+1.8330431358491459104
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+-15.587102422662399093
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+7.7609056296995051483
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+-6.1715697323252012296
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+-2.2655568699569066382
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+-1.3065532399144528242
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+-0.2273947882877711546
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+13.926389467402636058
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+-3.2391884832060657828
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+6.731215497729968078
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+-5.4065739672666390803
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+4.3045338419493663906
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+-6.6789886762678971621
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+3.8910253846656659427
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+-6.9800311532525469715
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+print "$(fx[750])"
+8.8203464321261808578
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+7.3007211581620721219
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+-13.348032535241168617
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+-5.1131687582095857181
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+4.2504708288093855373
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+-2.1901105233915170167
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+-0.64670885805792099887
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+-10.510729444568816859
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+-2.3981184855669468448
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+-8.4017413660377577855
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+-4.5571583338155230436
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+5.4419770546682322276
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+11.72487481916337515
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+-0.028921909273805890273
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+-4.0633544249095638889
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+-0.039686356350338410082
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+-6.5725951947960634669
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+-6.8402582734540002818
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+-7.7400969495206179971
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+-0.54262361575179929307
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+-4.5659538894392595054
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+-2.6534375803774556957
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+2.1185111870830350966
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+-0.31289136171483866722
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+-0.012652378629266967242
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+1.8891632855631195209
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+-0.76288140583899799463
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+-0.88325859355407365658
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+17.042721450779939829
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+-0.18367381462634468914
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+1.7908539185156986395
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+2.1520373989866885545
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+-6.4062413669142719286
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+-9.8491109625731478872
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+print "$(fx[764])"
+-0.22816038555759207695
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+-2.0826758930266064951
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+-0.21532522525715630524
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+-1.7864955294610675995
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+-0.36439963348823783962
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+-3.692319027832091205
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+-3.7487649612632076845
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+6.0832665331014368348
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+-0.63770896689395017987
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+print "$(fx[769])"
+-0.27618381560959442966
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+-0.011547369831723906797
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+1.0098357682009200254
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+-0.7701316692637912853
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+-0.47674481466696516652
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+1.3426166552628582274
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+7.1506682150840967793
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+-0.066899314737942638942
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+1.7244348906061395255
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+-4.7648168313925731709
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+1.4761792647035534287
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+2.0607037757823660762
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+7.2157090829088748052
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+2.5358254650325684487
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+0.096335120447593958204
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+print "$(fx[775])"
+3.8801253057078479713
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+12.869752085744934789
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+-3.2496942304942675328
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+-0.85536535833211513324
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+3.6650350089464693859
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+-14.348089838171281585
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+-0.019443917767835584842
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+-11.942111997488016328
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+-0.6890311019051575947
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+-0.30247827081011524619
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+3.3600485701066875599
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+-1.307696382097997212
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+35.474352426180182363
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+8.6448026535796138603
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+-33.243942495035511797
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+-0.76768524546289018673
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+-9.0288982166786730943
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+-5.8808843063009295093
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+7.1910394818455065646
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+-7.0176631801040461056
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+31.435305101138148132
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+-4.4861614939477876263
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+4.2809328842073508525
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+-0.15652592040942536755
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+-3.6282414234870254965
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+4.6233326214012961941
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+-10.981876170672620674
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+-8.1532369747169344265
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+12.503232737846941447
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+-12.174982241014118856
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+-1.0620738391393693689
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+1.767072136090911183
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+-9.7111758058732231547
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+-5.0850567452191723916
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+4.6175943606631077998
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+4.8213431215868070012
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+-3.7859800284670988013
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+5.172953322467225945
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+4.4162891645224933157
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+11.374985174059586868
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+-18.864117859713605441
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+-9.2483993494512795053
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+-2.7786267520640106632
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+4.5556619331966246023
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+-9.6762672109525205144
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+12.553430685655191823
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+print "$(fx[793])"
+-7.6490748257055996007
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+-2.4702547445795497438
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+2.6011316483101558639
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+print "$(fx[794])"
+-7.7925312929534396034
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+8.4265280300223572851
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+-6.8419724033994038237
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+print "$(fx[795])"
+7.3612567554281209681
+print "$(fy[795])"
+2.2842799690298427606
+print "$(fz[795])"
+-3.1718690228896231353
+info system
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+print "$(fx[796])"
+-3.7190262666241973299
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+-2.2310437232616062708
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+8.6194489144477515197
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+print "$(fx[797])"
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+-14.869946839590070908
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+-2.1488267865403849477
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+-3.212077068110077871
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+print "$(fy[799])"
+7.7800962235164465852
+print "$(fz[799])"
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+print "$(fx[800])"
+-8.261832444105170481
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+-7.8397018030851750581
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+-4.152677338343049307
+print "$(fy[801])"
+-0.061321176703994548229
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+-0.68554527351268401691
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+-1.0069392261539333866
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+-0.59991456913733320899
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+-0.41338560030761356545
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+-1.6484741120413610727
+print "$(fy[803])"
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+-0.93245158460068100492
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+-3.7187465342424665948
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+-9.9379142774594253495
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+-0.13060366123566047314
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+-0.37431109455746619519
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+-0.28204576658844493497
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+-0.86787950816375136753
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+-1.9928200471310828501
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+-5.9107538971815962725
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+-3.8900512775894120487
+print "$(fy[808])"
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+-3.9178300782122499335
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+-0.15102684076269329294
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+-3.1194149805081758942
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+-3.4438795369416608239
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+-1.4332611762420079948
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+-0.57053393222644588345
+print "$(fy[812])"
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+-1.5467604538545336457
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+-16.727836667452560704
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+-2.820123701355133683
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+-4.3572859824511631643
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+-5.7761496195593107217
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+-16.237564576773596769
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+-7.4178502305560112262
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+-3.3221598735857771345
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+-11.227790590087836975
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+-2.5467513138101898207
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+-7.4292619389601881608
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+-10.547824273929434113
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+-5.2798771777473598732
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+-3.9449137211237568224
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+-1.892018871188074769
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+-2.3943069606210998224
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+-0.4247987108360341546
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+-3.5017151631123271116
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+-1.7574705058029465032
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+-0.36229857674403587176
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+-0.46357681574862241725
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+-1.4476936963968356498
+print "$(fy[828])"
+-3.7783309599109595744
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+-1.980567132033751232
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+9.9433466829935959197
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+-0.078522727613050236073
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+-12.383804175675750869
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+-4.3371884639714055609
+print "$(fy[830])"
+-12.138988058990497265
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+2.9143583643355550628
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+5.9476529344616562156
+print "$(fy[831])"
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+23.934301688985755163
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+-5.9148073818172921534
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+-13.408562174589404137
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+-4.3104721535748069527
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+-6.3978544726677677446
+print "$(fy[833])"
+6.1620121646924781444
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+-12.592332980940405207
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+-6.6006188334858366673
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+-14.824174262587193951
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+-1.9610162759069105221
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+-3.7591520515145075976
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+-10.89338487799720312
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+-2.3237926690568930788
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+-3.3762175650583081676
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+4.0821162929135335062
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+-7.0951503507259854331
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+-3.046687636132463517
+print "$(fy[839])"
+-2.7924074991413734281
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+-1.9863134166969080852
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+-0.045615397999090777359
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+-0.35464467175830982626
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+-0.20657557535945844651
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+-9.0073480938321619504
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+-1.6549456713019212728
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+-1.4071325919549688699
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+-2.7175537139806675846
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+-0.3520324746056716636
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+-1.885946746483166514
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+-1.7215879286327055997
+print "$(fy[846])"
+4.3880499234261964858
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+-4.8895307827141554213
+print "$(fy[847])"
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+3.806031680285852925
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+-11.709015082630857663
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+7.6095317020377706285
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+-1.1596365882620269794
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+print "$(fx[850])"
+8.6632400648743832505
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+-6.9816149251420416277
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+-5.9662316475044736563
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+print "$(fx[851])"
+1.9454203439916957219
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+8.6124002626536437788
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+-12.910138470904737318
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+1.1959716822901842459
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+7.8335178603508994755
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+19.086000947730784816
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+2.1364528061808227832
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+-2.4134218505811646516
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+-0.86200386469746714813
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+3.846251998722472365
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+-1.3144355251912926974
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+20.450891931623900177
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+print "$(fx[856])"
+-7.0358851784675406904
+print "$(fy[856])"
+-1.3030418520041386898
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+4.0646887199765124876
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+-6.2256504595042256867
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+-0.09617541714288385668
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+2.0481366443553623569
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+-0.85002730967733908241
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+-0.84364737616123919306
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+-0.43431079940692179919
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+-0.76747374109598798242
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+-8.6171899122012813876
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+-1.8106912351421335927
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+-5.6083270768850788102
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+10.146640215141932373
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+-17.616969694328314944
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+-16.42234342467400765
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+2.7177587719267255473
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+6.5884566376628317386
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+-0.99555449961941677728
+print "$(fy[864])"
+-1.4151791969143157068
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+3.7828841095267082828
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+4.594363417084633916
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+-8.8409759978676909498
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+-1.4091467064274596499
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+-8.4589085451648884373
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+3.5664967805626419661
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+2.440675105992047289
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+-16.989388973277264938
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+-3.2666188350656426564
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+-5.3174755278741603348
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+2.4117581430100987205
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+5.8355169792794745476
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+5.1348049487355327258
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+-10.081246329497076886
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+-1.2256323453570141524
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+4.4507365286132785087
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+-7.8292380590286008157
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+-1.0189486842849313497
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+3.9285491102370557748
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+-2.0659359144798732366
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+-1.7079977195458495576
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+-3.0058641683089040164
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+-0.73455563133272827603
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+-1.237785148794163792
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+12.412261238851163725
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+9.1554481633024220599
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+5.967561811615905043
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+-0.8739287699768869544
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+-0.52450497437230181319
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+-6.0821963186630334519
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+-3.2181128789695350179
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+-6.4755798829957607055
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+-1.7125730389607061177
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+-1.9374042930763284431
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+-0.28408490983084616621
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+-1.4626248978067732942
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+-2.7462082268525076501
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+-0.16962761104791979072
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+-0.95330215369522863789
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+-1.1250300741411634053
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+-0.33125628136673945789
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+3.1570145555519748548
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+-2.177861306871870628
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+-1.7873770470961012347
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+-2.4159546269874692115
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+-0.82135073512489098491
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+-0.15904185415656349467
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+-0.56666292251307870398
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+-0.46166243098648868104
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+-1.1294567161225992358
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+-0.92530883126096941105
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+-1.9881482213948702409
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+-3.7517732676559818472
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+1.7154962715140400498
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+-3.3130523853307285442
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+9.9247289970536201054
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+-0.48286699941122895874
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+-13.104308551418011319
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+-4.0780738318040450352
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+-1.6631587735606310208
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+-0.92412864686396412051
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+-9.6635604791450884221
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+print "$(fx[889])"
+-5.4771250636917097054
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+-0.99628923315961959162
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+-0.23402766050758974647
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+-2.4040425143970636235
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+4.117653845661838119
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+print "$(fx[891])"
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+-1.6226998329627959627
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+print "$(fx[892])"
+-2.1542615694191096232
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+-1.4724204021278559651
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+1.2894287047226180576
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+print "$(fx[893])"
+-0.27133003964835505917
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+-5.5919925759618100969
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+1.7872141037156952237
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+print "$(fx[894])"
+-2.1451429560930743712
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+-2.3830143332850250992
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+print "$(fx[895])"
+-1.4116339315655319631
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+-3.7183184706898750882
+print "$(fz[895])"
+1.0606210594016309834
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+print "$(fx[896])"
+-10.16624755653232981
+print "$(fy[896])"
+9.0882857805393140183
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+-7.0443839374789707364
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+-1.5571993621514115258
+print "$(fy[897])"
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+-1.3272282622197009161
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+print "$(fx[898])"
+-1.5557240164352659217
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+-1.3302416513987587177
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+-0.83520560823158984665
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+print "$(fx[899])"
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+print "$(fy[899])"
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+print "$(fx[900])"
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+print "$(fy[900])"
+-1.1103833053417564436
+print "$(fz[900])"
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+-0.26739323378211349302
+print "$(fy[901])"
+-2.5594881332048293743
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+24.748686791263555307
+print "$(fy[902])"
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+-0.015771411354823183792
+print "$(fy[903])"
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+-1.3916173739541179977
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+-16.84908051751925484
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+-10.099331073232528766
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+-5.1342733656520351815
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+-7.2658233628707664664
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+-13.422990714270405022
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+-5.2636566792390180325
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+print "$(fy[908])"
+-0.39500465383648641904
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+4.9462737692506424381
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+-1.0227037700098400297
+print "$(fz[909])"
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+print "$(fx[910])"
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+-2.8538476380473962735
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+-6.0146118125950085442
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+-1.044977055706658664
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+-0.44068558735297014284
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+-13.440246086116323099
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+-0.058213680988051658138
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+print "$(fx[914])"
+-0.070589788835312722304
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+-14.806106534227685856
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+-22.147918765341415792
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+-0.66590785671482666253
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+-1.6844264487885332038
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+6.2518915659541800522
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+-0.047047187508282566071
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+9.1707610320566672613
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+-2.7435466346090171541
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+print "$(fy[920])"
+-0.022992845733883077175
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+-0.99880882869455578366
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+-6.225551883259379693
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+-0.4399274087792374166
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+-2.2522678856373947731
+print "$(fy[922])"
+-1.6502685825536556052
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+-2.9611202806512784136
+print "$(fy[923])"
+0.89738818131849540372
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+-14.791071700483588103
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+-1.5024478013181710168
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+-5.1645135312814023365
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+-0.6379196240474365176
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+-4.1802537872885494608
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+2.5888587959374174119
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+-4.7950999956672477609
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+-1.9659244039933641002
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+-0.67208369124393185778
+print "$(fy[929])"
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+2.6001460288095108453
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+13.966527487816835063
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+print "$(fy[931])"
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+print "$(fy[932])"
+6.8010422640958170248
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+-2.3801288221048730875
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+-3.4204694219590718873
+print "$(fy[933])"
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+-2.4606018799923696783
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+-6.2393625988781344915
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+print "$(fy[935])"
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+-0.95086789141797434244
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+-0.98581892588556163659
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+-4.3537273784164156609
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+-2.2394998221479065492
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+-1.0671579721990682721
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+-0.1227704933790509656
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+1.1629468114116694455
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+-2.1173132094555189298
+print "$(fy[940])"
+8.6584349278188046384
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+-2.6392879309489458706
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+7.7263733176815341253
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+-1.0919724105147685655
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+-1.7356468805698010982
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+7.0601755121572331575
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+-5.0676622730385059157
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+4.8135882571712604872
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+-4.9518021475707607593
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+-3.1305068535394342533
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+5.063652473418133404
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+5.1795636862007796708
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+-1.1095129528091012272
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+-3.0963207318362697684
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+-14.825408452214551502
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+1.3937848940635237938
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+-2.2422915337604059083
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+-5.5841469512043007128
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+-1.971276612737031364
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+-3.8392531698879710511
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+4.4483712453250650043
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+-6.4447918568992568211
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+0.9698384741123454722
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+-1.3558827855030666232
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+-0.28017007691173306805
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+-2.5472988499722939437
+print "$(fy[951])"
+-0.29823856744508348005
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+-0.44683415369806811501
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+1.6262738568523038563
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+4.7572388635245044242
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+-1.6002412982267768538
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+0.88059531290163739481
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+print "$(fx[954])"
+-2.7755619845257055722
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+-1.1524540408831176475
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+-3.1616569945261532304
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+print "$(fx[955])"
+1.9722170037127226827
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+-5.7565662203564036403
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+-1.7342169568489471665
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+print "$(fx[956])"
+-1.647114696034120751
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+-1.6781388164884272207
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+-0.55625714144131011007
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+print "$(fx[957])"
+-2.5748579213263682597
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+2.9645646345130121091
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+1.3959221677183359933
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+-1.6068087125582732888
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+-0.53539159173700223704
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+-0.15598230663332804391
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+-2.5191447570113774113
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+-3.2610001334781038018
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+-9.4237086348660881185
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+print "$(fy[962])"
+-0.060573460414088509118
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+-0.12025618009398830743
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+print "$(fx[963])"
+-1.030945447826946193
+print "$(fy[963])"
+-2.8058922673636415013
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+-0.78211046164226449839
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+-11.22334767581971704
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+-3.6690263195395220741
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+3.3985804783490620729
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+-0.68025696868855267674
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+-12.387488999856861582
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+1.3613713608834254742
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+0.33851659263263833566
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+-3.2517873568804187556
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+print "$(fx[967])"
+6.6380611172650336727
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+-11.453552777492150838
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+0.73261335544321593005
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+2.6479011955852738147
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+1.7046602064287807998
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+-0.20038177256598233011
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+print "$(fx[969])"
+4.5016054074141944596
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+3.665234658818889546
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+-0.54506035269717123537
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+print "$(fx[970])"
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+print "$(fz[970])"
+-0.77124866428870175739
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+2.7324140432099914833
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+1.9190560683531445729
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+-1.1696869611199049999
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+-5.4740219834286136802
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+0.67019546211096425736
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+3.2165641710127457209
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+10.173953702151957046
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+5.6400674428254840009
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+-14.632137671508266052
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+-0.26503515701441116015
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+print "$(fy[975])"
+1.4078911570170351553
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+-1.7598240485810381362
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+2.2653583494500919571
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+-3.7811811497044085506
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+1.0849818330780618414
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+3.3027373159083484033
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+-4.7523571354785465459
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+print "$(fx[978])"
+-2.9172851810251074767
+print "$(fy[978])"
+0.22949744456072146415
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+-3.3033032121749075216
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+-1.213021901733811525
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+-3.0503786279946458748
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+-1.5427646390128493259
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+-0.33953161639781709313
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+-0.45804446956811217806
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+-2.2860419435710603864
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+9.3831192156471523447
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+-1.6293552476741375301
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+-1.4018298334344121425
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+-2.3514784047750088014
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+-4.2037612178028709309
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+-0.94228623611991069176
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+-2.9127930369703625146
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+-0.68252410151773246216
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+-0.5354871743533962114
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+-2.4018756985756795075
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+-0.35037440744756176425
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+-0.94065537024802270416
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+-0.65841800955342300039
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+-1.0410445160953019084
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+-6.7122416452475421877
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+-0.15905514550814425778
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+-0.9868801466590694238
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+-0.039584131744816453136
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+-0.57282038317303685115
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+-1.8945524690962427528
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+-2.4337625177338377824
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+print "$(fx[992])"
+5.6793323985024946055
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+3.3428885654964011209
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+print "$(fx[993])"
+-16.821679801187258363
+print "$(fy[993])"
+0.57477057491566796443
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+-1.4168430389522672641
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+print "$(fx[994])"
+-6.1089589093097611538
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+-6.5664943387389476115
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+print "$(fx[995])"
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+print "$(fy[995])"
+3.1146377219298946315
+print "$(fz[995])"
+13.299872974571353978
+info system
+info system
+print "$(fx[996])"
+2.5447350659493306324
+print "$(fy[996])"
+0.33166489154131567618
+print "$(fz[996])"
+-3.7650778143158136757
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+print "$(fx[997])"
+-0.18728752552805968956
+print "$(fy[997])"
+2.2095071055148673977
+print "$(fz[997])"
+-2.229408017775130979
+info system
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+print "$(fx[998])"
+2.5794518238902868212
+print "$(fy[998])"
+-3.7892047637649071135
+print "$(fz[998])"
+-1.5735710493102146312
+info system
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+print "$(fx[999])"
+-0.72808269276359838251
+print "$(fy[999])"
+-1.1753368110655646461
+print "$(fz[999])"
+0.5500602746277015731
+info system
+info system
+print "$(fx[1000])"
+-1.8418723537955181691
+print "$(fy[1000])"
+-4.7747859378165760091
+print "$(fz[1000])"
+6.1507839247794375837
+info system
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+print "$(fx[1001])"
+-5.5986939489255682645
+print "$(fy[1001])"
+-4.6517233217469557971
+print "$(fz[1001])"
+-8.9257901898886569114
+info system
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+print "$(fx[1002])"
+3.0512703116052883878
+print "$(fy[1002])"
+1.7437769839067818189
+print "$(fz[1002])"
+6.6446072853895294941
+info system
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+print "$(fx[1003])"
+-5.521320813220402357
+print "$(fy[1003])"
+-0.20698651301468548591
+print "$(fz[1003])"
+0.079825452594275481122
+info system
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+print "$(fx[1004])"
+8.2313193376431783577
+print "$(fy[1004])"
+1.1724007574494275108
+print "$(fz[1004])"
+-1.5758981332041859247
+info system
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+print "$(fx[1005])"
+-5.5877991570430332047
+print "$(fy[1005])"
+2.1296441693328560518
+print "$(fz[1005])"
+9.5463421112940469726
+info system
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+print "$(fx[1006])"
+1.906214071007201083
+print "$(fy[1006])"
+-2.1517170537160228427
+print "$(fz[1006])"
+-5.1935520504008403364
+info system
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+print "$(fx[1007])"
+2.1287288285691907674
+print "$(fy[1007])"
+3.886995593079130451
+print "$(fz[1007])"
+0.61387960570725119691
+info system
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+print "$(fx[1008])"
+-1.8687382049404628326
+print "$(fy[1008])"
+-4.1272975364992579017
+print "$(fz[1008])"
+-4.7913796473246090812
+info system
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+print "$(fx[1009])"
+10.526328328883788998
+print "$(fy[1009])"
+7.5675632330744724285
+print "$(fz[1009])"
+-1.0110475326363403958
+info system
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+print "$(fx[1010])"
+-3.9480383081549828006
+print "$(fy[1010])"
+-3.087440198323041507
+print "$(fz[1010])"
+2.7371662147045441316
+info system
+info system
+print "$(fx[1011])"
+10.90002047495139692
+print "$(fy[1011])"
+0.21694846465997974505
+print "$(fz[1011])"
+11.266372814782359413
+info system
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+print "$(fx[1012])"
+-10.694458631592734577
+print "$(fy[1012])"
+-1.0565029620730415072
+print "$(fz[1012])"
+14.128390435134058123
+info system
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+print "$(fx[1013])"
+-3.8103634635990228929
+print "$(fy[1013])"
+18.259861526084080197
+print "$(fz[1013])"
+-7.170010052333313233
+info system
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+print "$(fx[1014])"
+8.2725372508708758801
+print "$(fy[1014])"
+13.546422649224004076
+print "$(fz[1014])"
+-3.01072360996089472
+info system
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+print "$(fx[1015])"
+-0.66536491309921086401
+print "$(fy[1015])"
+-6.0795599833120608224
+print "$(fz[1015])"
+0.59686476053889347959
+info system
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+print "$(fx[1016])"
+-0.97668587226495462428
+print "$(fy[1016])"
+-12.298064080253404029
+print "$(fz[1016])"
+-4.5377215564356747635
+info system
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+print "$(fx[1017])"
+1.4950348748496473661
+print "$(fy[1017])"
+-12.422385529531810633
+print "$(fz[1017])"
+1.041088414541509799
+info system
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+print "$(fx[1018])"
+-2.0706612075926069672
+print "$(fy[1018])"
+9.3455843750437210815
+print "$(fz[1018])"
+3.439807670525745209
+info system
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+print "$(fx[1019])"
+1.5612059759147718374
+print "$(fy[1019])"
+-5.0536906572821438388
+print "$(fz[1019])"
+-1.56028916321410005
+info system
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+print "$(fx[1020])"
+-10.430912690570451673
+print "$(fy[1020])"
+-14.926952660200630163
+print "$(fz[1020])"
+-3.9548520410779661738
+info system
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+print "$(fx[1021])"
+-5.9981795787075586901
+print "$(fy[1021])"
+14.343251106021922325
+print "$(fz[1021])"
+-2.5224906537227491654
+info system
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+print "$(fx[1022])"
+13.944384618085026162
+print "$(fy[1022])"
+-3.5760411357784036568
+print "$(fz[1022])"
+1.3702106638004374339
+info system
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+print "$(fx[1023])"
+1.982195007535016984
+print "$(fy[1023])"
+13.874608012225834841
+print "$(fz[1023])"
+5.6519976149979314073
+info system
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+print "$(fx[1024])"
+-2.2082529379233895028
+print "$(fy[1024])"
+-10.640540725893762541
+print "$(fz[1024])"
+-0.74826683728692622299
+info system
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+print "$(fx[1025])"
+-7.9427281097734612203
+print "$(fy[1025])"
+-9.5414992161025242723
+print "$(fz[1025])"
+2.4333293327604264
+info system
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+print "$(fx[1026])"
+12.462092278695847014
+print "$(fy[1026])"
+35.774727352973023642
+print "$(fz[1026])"
+-20.767621490001872075
+info system
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+print "$(fx[1027])"
+-11.36888426095507576
+print "$(fy[1027])"
+-11.840557194919185235
+print "$(fz[1027])"
+6.3992922046248041923
+info system
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+print "$(fx[1028])"
+0.38417446230130103402
+print "$(fy[1028])"
+-26.870837035678317051
+print "$(fz[1028])"
+14.802637484857417149
+info system
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+print "$(fx[1029])"
+25.022518066995893093
+print "$(fy[1029])"
+32.558972251376005147
+print "$(fz[1029])"
+-46.106076535210689826
+info system
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+print "$(fx[1030])"
+-14.440776119071189854
+print "$(fy[1030])"
+-16.539026020621363955
+print "$(fz[1030])"
+19.290780632487830815
+info system
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+print "$(fx[1031])"
+-13.144329975195963911
+print "$(fy[1031])"
+-23.958298122010386777
+print "$(fz[1031])"
+24.905592209284378669
+info system
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+print "$(fx[1032])"
+10.719977411617428231
+print "$(fy[1032])"
+22.495314223517013374
+print "$(fz[1032])"
+-6.9099157024337731769
+info system
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+print "$(fx[1033])"
+-9.8861129051386171795
+print "$(fy[1033])"
+0.23240172974794948146
+print "$(fz[1033])"
+4.6174693848491585868
+info system
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+print "$(fx[1034])"
+8.3898652849374659723
+print "$(fy[1034])"
+-13.947984452993109628
+print "$(fz[1034])"
+7.7515415055792367127
+info system
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+print "$(fx[1035])"
+20.768789600067378842
+print "$(fy[1035])"
+65.103863761139038502
+print "$(fz[1035])"
+-50.968553045047571004
+info system
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+print "$(fx[1036])"
+-24.875777454538518185
+print "$(fy[1036])"
+-14.783709453841989756
+print "$(fz[1036])"
+10.756309736384009668
+info system
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+print "$(fx[1037])"
+4.0135832932499289072
+print "$(fy[1037])"
+-37.147039196248016424
+print "$(fz[1037])"
+24.552610102550445959
+info system
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+print "$(fx[1038])"
+-12.44389631870416224
+print "$(fy[1038])"
+0.17383868016400710887
+print "$(fz[1038])"
+-2.8756183736986784538
+info system
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+print "$(fx[1039])"
+-3.0449450106317095255
+print "$(fy[1039])"
+7.0104393409995502395
+print "$(fz[1039])"
+3.0416007042869668275
+info system
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+print "$(fx[1040])"
+10.046233703694024797
+print "$(fy[1040])"
+-14.650024937796622737
+print "$(fz[1040])"
+2.4989561733855696346
+info system
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+print "$(fx[1041])"
+-6.4307010205122772106
+print "$(fy[1041])"
+8.0906107093159942423
+print "$(fz[1041])"
+-8.0588125659509604048
+info system
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+print "$(fx[1042])"
+0.82182592165280010654
+print "$(fy[1042])"
+2.9108902664265441373
+print "$(fz[1042])"
+0.27634335839983048544
+info system
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+print "$(fx[1043])"
+-0.045247958125448829725
+print "$(fy[1043])"
+-5.3869518263178930439
+print "$(fz[1043])"
+4.12857474487128151
+info system
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+print "$(fx[1044])"
+5.6333037918988857484
+print "$(fy[1044])"
+5.8357226275420153172
+print "$(fz[1044])"
+13.684141874241634085
+info system
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+print "$(fx[1045])"
+-3.7918685155241389495
+print "$(fy[1045])"
+-0.12456739773403800731
+print "$(fz[1045])"
+-6.3689400836586669286
+info system
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+print "$(fx[1046])"
+-1.7709321812471343627
+print "$(fy[1046])"
+-2.018234616506478396
+print "$(fz[1046])"
+-2.9201435854384207857
+info system
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+print "$(fx[1047])"
+8.1297026243991474814
+print "$(fy[1047])"
+-5.8288133348561714797
+print "$(fz[1047])"
+-5.9880472808630429427
+info system
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+print "$(fx[1048])"
+-9.8385383238787333937
+print "$(fy[1048])"
+-0.84730939911606228954
+print "$(fz[1048])"
+2.9308317184186432058
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+print "$(fx[1049])"
+3.2418733729541004962
+print "$(fy[1049])"
+-7.9640116777203164844
+print "$(fz[1049])"
+3.2125529998604043236
+info system
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+print "$(fx[1050])"
+7.4280698682484640472
+print "$(fy[1050])"
+-1.4773636625960104851
+print "$(fz[1050])"
+-10.321044250950171417
+info system
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+print "$(fx[1051])"
+-4.1267766385868052126
+print "$(fy[1051])"
+5.7178079500510552435
+print "$(fz[1051])"
+-1.6864475454110354757
+info system
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+print "$(fx[1052])"
+6.5795541061590361309
+print "$(fy[1052])"
+-4.0968699747328072291
+print "$(fz[1052])"
+5.2644045593672661454
+info system
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+print "$(fx[1053])"
+21.440933782759252324
+print "$(fy[1053])"
+6.1630296753551832012
+print "$(fz[1053])"
+-4.3233947213262284848
+info system
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+print "$(fx[1054])"
+-17.692625005406178218
+print "$(fy[1054])"
+2.3247077102049580333
+print "$(fz[1054])"
+-0.67486367950059023002
+info system
+info system
+print "$(fx[1055])"
+3.1007717795787534953
+print "$(fy[1055])"
+-15.086000863359988244
+print "$(fz[1055])"
+2.00838435258909076
+info system
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+print "$(fx[1056])"
+6.5197255562771960768
+print "$(fy[1056])"
+4.9283151263255993157
+print "$(fz[1056])"
+-3.3983026044534243582
+info system
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+print "$(fx[1057])"
+-6.8304673004645124479
+print "$(fy[1057])"
+-3.5253047858307828832
+print "$(fz[1057])"
+2.1097132785712435776
+info system
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+print "$(fx[1058])"
+-1.7732207263126400498
+print "$(fy[1058])"
+-2.1015083118711448407
+print "$(fz[1058])"
+-2.1332208218292012525
+info system
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+print "$(fx[1059])"
+9.2052567205501532044
+print "$(fy[1059])"
+42.567194735136261841
+print "$(fz[1059])"
+11.146280490335355395
+info system
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+print "$(fx[1060])"
+-5.1024641756601649689
+print "$(fy[1060])"
+7.2540569176413081109
+print "$(fz[1060])"
+36.858300142052520698
+info system
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+print "$(fx[1061])"
+1.390772143813779671
+print "$(fy[1061])"
+-57.799729060796003921
+print "$(fz[1061])"
+-55.091216323226660734
+info system
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+print "$(fx[1062])"
+6.0454652248089146838
+print "$(fy[1062])"
+26.411336004089626783
+print "$(fz[1062])"
+1.0611427281209673268
+info system
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+print "$(fx[1063])"
+-6.3925363202959353259
+print "$(fy[1063])"
+-9.4305321336551592992
+print "$(fz[1063])"
+2.3707546049900853902
+info system
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+print "$(fx[1064])"
+-8.1693676805010007058
+print "$(fy[1064])"
+-11.873165427663833427
+print "$(fz[1064])"
+5.6847365039948192234
+info system
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+print "$(fx[1065])"
+-16.487753030860073267
+print "$(fy[1065])"
+-17.475383502953288684
+print "$(fz[1065])"
+-5.535411288791129536
+info system
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+print "$(fx[1066])"
+3.8819428006193317238
+print "$(fy[1066])"
+10.455177666804374326
+print "$(fz[1066])"
+-1.2778777923020934182
+info system
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+print "$(fx[1067])"
+10.934413370280667621
+print "$(fy[1067])"
+7.6538912061985850954
+print "$(fz[1067])"
+6.0592432101509992037
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+print "$(fx[1068])"
+-18.848258284780403216
+print "$(fy[1068])"
+-5.1639499014502705521
+print "$(fz[1068])"
+-5.5341382326043282447
+info system
+info system
+print "$(fx[1069])"
+4.6913992242917741393
+print "$(fy[1069])"
+6.897493204867203076
+print "$(fz[1069])"
+-1.6265713916102826353
+info system
+info system
+print "$(fx[1070])"
+11.3339587014896086
+print "$(fy[1070])"
+3.4527790685809005566
+print "$(fz[1070])"
+-4.364718809494576135
+info system
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+print "$(fx[1071])"
+-2.3970257653228719263
+print "$(fy[1071])"
+13.159817770816889748
+print "$(fz[1071])"
+11.256001632209352792
+info system
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+print "$(fx[1072])"
+-7.1986133260997089423
+print "$(fy[1072])"
+-6.2582685765494439067
+print "$(fz[1072])"
+-4.6553870035240461078
+info system
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+print "$(fx[1073])"
+0.33146705177582630464
+print "$(fy[1073])"
+-4.1676493410762205372
+print "$(fz[1073])"
+2.0746205631527376845
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+print "$(fx[1074])"
+13.586689821508596054
+print "$(fy[1074])"
+25.865308875373749231
+print "$(fz[1074])"
+-6.9949909898393132224
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+print "$(fx[1075])"
+-16.493860907716044295
+print "$(fy[1075])"
+0.74699247656521594596
+print "$(fz[1075])"
+1.573901702083494003
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+print "$(fx[1076])"
+6.8621186622906993335
+print "$(fy[1076])"
+-16.543388109718200951
+print "$(fz[1076])"
+5.1239416102801014219
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+print "$(fx[1077])"
+31.356685951265358625
+print "$(fy[1077])"
+54.595571265277214934
+print "$(fz[1077])"
+3.6718260539274845122
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+print "$(fx[1078])"
+-31.268985680899774593
+print "$(fy[1078])"
+-13.100122540467552312
+print "$(fz[1078])"
+-4.46214287973674395
+info system
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+print "$(fx[1079])"
+4.2185112476994834907
+print "$(fy[1079])"
+-27.948230954696136052
+print "$(fz[1079])"
+-3.4968424195247540531
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+print "$(fx[1080])"
+26.114585746308801362
+print "$(fy[1080])"
+-5.3785564339991820404
+print "$(fz[1080])"
+-39.002804179260124329
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+print "$(fx[1081])"
+-22.429274036522411251
+print "$(fy[1081])"
+4.973521750720641954
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+27.864196367784867192
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+print "$(fx[1082])"
+-0.45731680372815919355
+print "$(fy[1082])"
+-3.1534365192893929475
+print "$(fz[1082])"
+5.1476686954524710771
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+print "$(fx[1083])"
+-4.5198477820296965035
+print "$(fy[1083])"
+-8.427473209990836267
+print "$(fz[1083])"
+-21.75735991100946265
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+print "$(fx[1084])"
+-9.3740621038873044313
+print "$(fy[1084])"
+21.502261759045175893
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+27.021087422062930017
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+print "$(fx[1085])"
+14.713510507706390129
+print "$(fy[1085])"
+-9.3725066033829129708
+print "$(fz[1085])"
+-0.80787416990502558534
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+print "$(fx[1086])"
+1.9221996039837541126
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+26.446167772014995023
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+-15.014628888108576987
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+print "$(fx[1087])"
+-1.9650606137315174138
+print "$(fy[1087])"
+-8.224077905134871358
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+-0.18147593119042929044
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+print "$(fx[1088])"
+-6.2301797797528690737
+print "$(fy[1088])"
+-16.151232008218673997
+print "$(fz[1088])"
+6.0540904943883058209
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+print "$(fx[1089])"
+20.344411280403082998
+print "$(fy[1089])"
+20.173648453001376879
+print "$(fz[1089])"
+-3.5038973507598605295
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+print "$(fx[1090])"
+-10.257323154839339097
+print "$(fy[1090])"
+-10.429395950155804229
+print "$(fz[1090])"
+2.5558025347988690967
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+print "$(fx[1091])"
+-4.180658069208035954
+print "$(fy[1091])"
+-2.9217337918568340172
+print "$(fz[1091])"
+1.1901800454773172611
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+print "$(fx[1092])"
+19.220497081201195044
+print "$(fy[1092])"
+14.268290068498293621
+print "$(fz[1092])"
+17.294933448059488512
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+print "$(fx[1093])"
+-6.6943493093113959347
+print "$(fy[1093])"
+-9.1406592813366973616
+print "$(fz[1093])"
+-14.225793692971366866
+info system
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+print "$(fx[1094])"
+-11.052052134372504
+print "$(fy[1094])"
+-7.8223627741205774555
+print "$(fz[1094])"
+-4.4239412047838451159
+info system
+info system
+print "$(fx[1095])"
+14.495694769482465603
+print "$(fy[1095])"
+15.928360088713846565
+print "$(fz[1095])"
+-0.18538374596659368265
+info system
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+print "$(fx[1096])"
+-4.9826993427868107034
+print "$(fy[1096])"
+-11.199335897606768953
+print "$(fz[1096])"
+-2.5605309343911635267
+info system
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+print "$(fx[1097])"
+-6.1837270370511365769
+print "$(fy[1097])"
+-11.208995729030219124
+print "$(fz[1097])"
+-6.5892759395521949273
+info system
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+print "$(fx[1098])"
+9.607522223699010766
+print "$(fy[1098])"
+0.71104431232028630916
+print "$(fz[1098])"
+10.191871660284876455
+info system
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+print "$(fx[1099])"
+-4.239903397987687228
+print "$(fy[1099])"
+2.0057232594236307222
+print "$(fz[1099])"
+-1.5121252549856332159
+info system
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+print "$(fx[1100])"
+-1.6545850941111939214
+print "$(fy[1100])"
+-6.5617451897108143299
+print "$(fz[1100])"
+-0.43486187760052874562
+info system
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+print "$(fx[1101])"
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+print "$(fy[1101])"
+6.0221009301407892877
+print "$(fz[1101])"
+-9.1214208206098916776
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+print "$(fx[1102])"
+-11.273708349515187521
+print "$(fy[1102])"
+-8.2431071842253551551
+print "$(fz[1102])"
+14.021667525768286566
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+print "$(fx[1103])"
+-8.991802299138992538
+print "$(fy[1103])"
+-3.5603394166709345647
+print "$(fz[1103])"
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+print "$(fx[1104])"
+-10.948176254036104282
+print "$(fy[1104])"
+-8.4655971048979630211
+print "$(fz[1104])"
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+print "$(fx[1105])"
+-3.7031468702703569384
+print "$(fy[1105])"
+6.1146025481119092859
+print "$(fz[1105])"
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+print "$(fx[1106])"
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+print "$(fy[1106])"
+4.539831366308684224
+print "$(fz[1106])"
+3.5476221872794826417
+info system
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+print "$(fx[1107])"
+-13.401868876673422193
+print "$(fy[1107])"
+-7.1325677035289931638
+print "$(fz[1107])"
+4.6558865369861921479
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+print "$(fx[1108])"
+7.4006464983446988981
+print "$(fy[1108])"
+9.2165007544044801335
+print "$(fz[1108])"
+-2.9779909774329120786
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+print "$(fx[1109])"
+7.8319971929912757247
+print "$(fy[1109])"
+5.6508742154278275294
+print "$(fz[1109])"
+-2.3563969074760802158
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+print "$(fy[1110])"
+14.916953650678458132
+print "$(fz[1110])"
+3.4207351740201072943
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+print "$(fx[1111])"
+-10.638875830944268586
+print "$(fy[1111])"
+-7.9279670760270848362
+print "$(fz[1111])"
+-1.6362191657132232336
+info system
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+print "$(fx[1112])"
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+print "$(fy[1112])"
+-7.3704200880787107408
+print "$(fz[1112])"
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+info system
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+print "$(fx[1113])"
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+print "$(fy[1113])"
+-1.1885426817208066819
+print "$(fz[1113])"
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+print "$(fx[1114])"
+-8.1157548695382306647
+print "$(fy[1114])"
+-2.0188187806937478719
+print "$(fz[1114])"
+-0.29116614904441817657
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+print "$(fx[1115])"
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+print "$(fy[1115])"
+0.73303594883152112249
+print "$(fz[1115])"
+-0.36048563506103875609
+info system
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+print "$(fx[1116])"
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+print "$(fy[1116])"
+-5.0650367709332488886
+print "$(fz[1116])"
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+print "$(fx[1117])"
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+print "$(fy[1117])"
+5.251479422930923846
+print "$(fz[1117])"
+-0.75419159172659588908
+info system
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+print "$(fy[1118])"
+3.3226191792416637227
+print "$(fz[1118])"
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+-2.4860099710377436821
+print "$(fy[1119])"
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+4.3824311593681795074
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+print "$(fx[1120])"
+-3.3319304575324428797
+print "$(fy[1120])"
+-2.7491724530446925989
+print "$(fz[1120])"
+-2.7821719061249008398
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+print "$(fx[1121])"
+-3.2191660346647310575
+print "$(fy[1121])"
+-4.2304497241750267378
+print "$(fz[1121])"
+-0.22641770410969114247
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+print "$(fy[1122])"
+42.497820217235179996
+print "$(fz[1122])"
+-60.700216726588699601
+info system
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+-14.028116040023114408
+print "$(fy[1123])"
+-29.619815436662804586
+print "$(fz[1123])"
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+-15.352553504309224053
+print "$(fy[1124])"
+-14.841925447896048951
+print "$(fz[1124])"
+23.918881596188889205
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+print "$(fx[1125])"
+4.100490662159996802
+print "$(fy[1125])"
+-25.297753723317701002
+print "$(fz[1125])"
+5.497234381925462543
+info system
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+print "$(fx[1126])"
+-2.5582696917151195315
+print "$(fy[1126])"
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+print "$(fz[1126])"
+-4.5639593482888125564
+info system
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+print "$(fx[1127])"
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+print "$(fy[1127])"
+-4.499546473766308452
+print "$(fz[1127])"
+-2.3468669620448308066
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+print "$(fx[1128])"
+5.0166968119760584344
+print "$(fy[1128])"
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+print "$(fz[1128])"
+-6.0905928211362416747
+info system
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+print "$(fx[1129])"
+-2.9363180716447856433
+print "$(fy[1129])"
+-3.8617754298714559447
+print "$(fz[1129])"
+-3.9102142058867741525
+info system
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+print "$(fx[1130])"
+-4.1041692467646599951
+print "$(fy[1130])"
+-5.2253552238985516709
+print "$(fz[1130])"
+5.0354726055055287759
+info system
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+print "$(fx[1131])"
+-16.579282200508714595
+print "$(fy[1131])"
+13.206470754776868048
+print "$(fz[1131])"
+54.42980109059475069
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+print "$(fx[1132])"
+10.034617543964326813
+print "$(fy[1132])"
+2.9874954916268841032
+print "$(fz[1132])"
+-19.536638809494572655
+info system
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+print "$(fx[1133])"
+6.0213247205263762396
+print "$(fy[1133])"
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+print "$(fz[1133])"
+-28.008578587129257187
+info system
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+print "$(fx[1134])"
+-12.933126730850188935
+print "$(fy[1134])"
+-22.746736757322569389
+print "$(fz[1134])"
+6.1392955542457894325
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+print "$(fx[1135])"
+2.3959935977153832276
+print "$(fy[1135])"
+9.6194822025713584424
+print "$(fz[1135])"
+0.39698282444460203378
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+print "$(fy[1136])"
+5.6945236995812749115
+print "$(fz[1136])"
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+-4.8173606511510485007
+print "$(fy[1137])"
+-2.3686326472094849649
+print "$(fz[1137])"
+1.0766708145680601305
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+print "$(fx[1138])"
+0.78960394175765591385
+print "$(fy[1138])"
+2.3351384401356209963
+print "$(fz[1138])"
+-1.7605049555833764963
+info system
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+print "$(fx[1139])"
+3.9552101491166542502
+print "$(fy[1139])"
+-4.1823999596437912984
+print "$(fz[1139])"
+-3.6910106517052225783
+info system
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+print "$(fx[1140])"
+12.382986467893564608
+print "$(fy[1140])"
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+print "$(fz[1140])"
+-1.7622961760281636856
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+print "$(fx[1141])"
+-4.5736441231586644207
+print "$(fy[1141])"
+-6.1315033584032985203
+print "$(fz[1141])"
+-2.4835825986467052751
+info system
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+print "$(fx[1142])"
+-7.0491982029814055366
+print "$(fy[1142])"
+-13.103221586743837079
+print "$(fz[1142])"
+-2.1803032945588318725
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+-10.928326666668699119
+print "$(fy[1143])"
+21.233783110915446457
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+-14.666115280016848388
+info system
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+-12.110047199269075691
+print "$(fy[1144])"
+5.9092310301438937259
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+-2.788207940296280718
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+20.80892219956138689
+print "$(fy[1145])"
+-23.852207173926778694
+print "$(fz[1145])"
+10.117510498534675989
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+print "$(fx[1146])"
+3.5976976787684886716
+print "$(fy[1146])"
+19.771317432305782091
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+-4.2472066123682790106
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+print "$(fx[1147])"
+-9.8046199006759398031
+print "$(fy[1147])"
+-5.5314091753600660439
+print "$(fz[1147])"
+-4.5580145748851235155
+info system
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+print "$(fx[1148])"
+4.2255476953832955544
+print "$(fy[1148])"
+-7.8494375088113130801
+print "$(fz[1148])"
+-2.0375019145742903071
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+print "$(fx[1149])"
+4.9836414968716287177
+print "$(fy[1149])"
+7.9235054851109119056
+print "$(fz[1149])"
+5.9608366155774081818
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+print "$(fx[1150])"
+-3.5241536153133532494
+print "$(fy[1150])"
+-6.9657107969044398388
+print "$(fz[1150])"
+-0.79117046789638223458
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+print "$(fx[1151])"
+-3.5414026249900185661
+print "$(fy[1151])"
+-6.5471683543830909713
+print "$(fz[1151])"
+-5.1584723243448049601
+info system
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+print "$(fx[1152])"
+45.277027034363477753
+print "$(fy[1152])"
+58.645007371272669161
+print "$(fz[1152])"
+-89.65664449782985912
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+print "$(fx[1153])"
+-13.784385204416714998
+print "$(fy[1153])"
+-37.001334753291629909
+print "$(fz[1153])"
+46.908164622207515038
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+print "$(fx[1154])"
+-28.093910229920787458
+print "$(fy[1154])"
+-13.827114337171702019
+print "$(fz[1154])"
+48.611785663605708407
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+print "$(fx[1155])"
+43.903050085251393853
+print "$(fy[1155])"
+19.167046422863322164
+print "$(fz[1155])"
+-5.1331519900373319132
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+print "$(fx[1156])"
+-21.047072246527367412
+print "$(fy[1156])"
+-3.9663067474449196226
+print "$(fz[1156])"
+4.8982918262070445081
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+print "$(fx[1157])"
+-5.240798582865809685
+print "$(fy[1157])"
+-19.112150806972920236
+print "$(fz[1157])"
+2.7202807272646563064
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+print "$(fx[1158])"
+-11.950464050763160984
+print "$(fy[1158])"
+-13.081380424752707015
+print "$(fz[1158])"
+3.4311148564595859156
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+print "$(fx[1159])"
+1.9794589687059565009
+print "$(fy[1159])"
+-1.4271810979933809982
+print "$(fz[1159])"
+0.66858823537213640797
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+print "$(fx[1160])"
+-1.2439824863969275448
+print "$(fy[1160])"
+3.6645890842436861234
+print "$(fz[1160])"
+-2.253529815317303342
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+print "$(fx[1161])"
+4.3424932719151634331
+print "$(fy[1161])"
+6.2894096576676830068
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+2.7332517939513820693
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+print "$(fx[1162])"
+0.30961781163843415943
+print "$(fy[1162])"
+-1.0657242367504682345
+print "$(fz[1162])"
+-2.3770794441648241957
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+print "$(fx[1163])"
+-2.4266425283711758887
+print "$(fy[1163])"
+-2.6455337844938506819
+print "$(fz[1163])"
+-1.929972876652794822
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+print "$(fx[1164])"
+7.7427518604959653103
+print "$(fy[1164])"
+1.2887497739736946123
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+-5.9585496938567450442
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+print "$(fx[1165])"
+-3.6993241335664635017
+print "$(fy[1165])"
+0.62478159632777163779
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+2.6375387193568831101
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+print "$(fx[1166])"
+-3.4450661675555700469
+print "$(fy[1166])"
+-1.8109508204247828367
+print "$(fz[1166])"
+1.3613396483757911337
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+print "$(fx[1167])"
+7.4672219846530492049
+print "$(fy[1167])"
+24.01795428570785873
+print "$(fz[1167])"
+-16.396922529774201394
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+-1.6846380914055849587
+print "$(fy[1168])"
+-23.203202910557916283
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+13.511530461874896147
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+print "$(fx[1169])"
+-10.096476901358748535
+print "$(fy[1169])"
+-13.711046523841751821
+print "$(fz[1169])"
+11.903139588331965726
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+print "$(fx[1170])"
+8.1684904659567081353
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+44.423609361347857316
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+42.24426503655190146
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+print "$(fx[1171])"
+-8.7019891546067160704
+print "$(fy[1171])"
+-19.924593179596310932
+print "$(fz[1171])"
+-27.035567493327267385
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+print "$(fx[1172])"
+-0.20921032207182432838
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+-22.0428042538190887
+print "$(fz[1172])"
+-13.462369602356350384
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+10.979725689046878401
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+-1.2400889959175027677
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+5.6609231018417354164
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+-16.527260774977538205
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+1.7731225222327808844
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+-2.4019034717802196788
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+-2.803451977739877865
+print "$(fy[1175])"
+-9.7927330429520242916
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+1.7085978617580859229
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+28.867034136030433444
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+-5.69099121087564086
+print "$(fz[1176])"
+101.99988716241050213
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+print "$(fx[1177])"
+-7.2493912007735827885
+print "$(fy[1177])"
+7.8880445669987704349
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+-57.534204601519725486
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+print "$(fx[1178])"
+-13.15488690581797826
+print "$(fy[1178])"
+10.839392120553075216
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+-28.224986984545921587
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+-5.0580430689236344222
+print "$(fy[1179])"
+16.652077730251676257
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+5.8855200720602631748
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+1.1870137326068901373
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+3.4659230837174805906
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+-4.5637990355884738847
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+print "$(fx[1181])"
+5.4363929261488053157
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+-8.3184188382979247223
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+-6.3411214890964640034
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+print "$(fx[1182])"
+5.5237291739785732148
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+18.611676819939329874
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+-2.9979136363031564372
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+-11.744440943951492073
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+4.4048241734138731118
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+-15.589485205585532412
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+0.7600178083393780426
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+-2.6945417408017742211
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+-9.1644702642065318798
+print "$(fz[1185])"
+1.3966821640494881951
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+1.8523275110351944406
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+4.6121341630276795343
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+-1.4461801251166992444
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+2.3867863702450282659
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+4.0844578340291697316
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+-0.67542161979685977347
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+print "$(fx[1188])"
+-9.6271958241581661042
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+2.5833475360325257597
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+-9.4221652156977970805
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+-3.6762134871043841144
+print "$(fz[1189])"
+-3.4027835040233185282
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+print "$(fx[1190])"
+2.8880705886575803731
+print "$(fy[1190])"
+-9.3537163162944558792
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+3.4086286115949486764
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+print "$(fx[1191])"
+-1.8819188845767762519
+print "$(fy[1191])"
+29.415346788606434814
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+16.863129989223708094
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+print "$(fx[1192])"
+-5.6150620708186611552
+print "$(fy[1192])"
+-10.549334340337701121
+print "$(fz[1192])"
+-1.6608931142905380973
+info system
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+print "$(fx[1193])"
+1.6506819205886251734
+print "$(fy[1193])"
+-16.495612312920108877
+print "$(fz[1193])"
+-16.782160705631088859
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+-5.3663733742257502257
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+-5.512995015755079109
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+-10.749561196736506119
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+-4.7181735298049343186
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+-4.2144211935331474805
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+-24.465902459584125239
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+-5.5309452497982469765
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+-15.510925764319781095
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+-21.710845183968970673
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+-19.680834049831062771
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+-13.688082870286740089
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+-20.287368154249655561
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+-22.823809192141965241
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+-4.4637157248043219937
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+-4.142241532719943109
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+-5.3114485446440768968
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+-6.2486780869866400678
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+-2.1810272418212304224
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+-1.7024233542443705236
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+-3.8240936213453200487
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+-0.76447041639682555836
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+-2.5109427088391953475
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+print "$(fx[1287])"
+-1.3727537134206160285
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+-4.3032801638852111736
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+print "$(fx[1288])"
+-0.32148945158271652334
+print "$(fy[1288])"
+-0.90327407072293397494
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+-1.553330652099409015
+info system
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+print "$(fx[1289])"
+1.6182247190261671577
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+2.9884248050824568921
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+4.1339674613616859133

From 38fdc7060776e1e3089b0ebe4f05f64c21305663 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Fri, 3 Feb 2017 14:34:42 -0800
Subject: [PATCH 17/45] example

---
 moldesign-examples/log.lammps | Bin 195672 -> 195273 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
index cd81aed6abf0ebb8a5abdf595edd2f8cca801e6d..98bb1a815d74424b274aaef6aae846158a9b16d8 100644
GIT binary patch
literal 195273
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HcmV?d00001

diff --git a/moldesign-examples/log.lammps b/moldesign-examples/log.lammps
new file mode 100644
index 0000000..11c7c03
--- /dev/null
+++ b/moldesign-examples/log.lammps
@@ -0,0 +1,3176 @@
+LAMMPS (17 Nov 2016)
+units real
+atom_style full
+pair_style lj/charmm/coul/long 8.0 10.0 10.0
+bond_style harmonic
+angle_style harmonic
+dihedral_style charmm
+improper_style harmonic
+kspace_style pppm 0.0001
+read_data /tmp/data.test
+  orthogonal box = (-7.11899 -0.265 7.09693) to (29.2502 30.5096 37.4841)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  1289 atoms
+  reading velocities ...
+  1289 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  28 = max dihedrals/atom
+  reading bonds ...
+  1300 bonds
+  reading angles ...
+  1862 angles
+  reading dihedrals ...
+  4484 dihedrals
+  4 = max # of 1-2 neighbors
+  9 = max # of 1-3 neighbors
+  19 = max # of 1-4 neighbors
+  21 = max # of special neighbors
+info system
+info system
+print "$(x[1013])"
+8.8770000000000006679
+print "$(y[1013])"
+11.102999999999999758
+print "$(z[1013])"
+14.169000000000000483
+info system
+info system
+print "$(vx[1013])"
+0
+print "$(vy[1013])"
+0
+print "$(vz[1013])"
+0
+info system
+info system
+print "$(fx[1013])"
+0
+print "$(fy[1013])"
+0
+print "$(fz[1013])"
+0
+neighbor 2.0 bin
+timestep 1.0
+thermo_style custom step temp pe etotal
+thermo 10
+fix 1 all nvt temp 300.0 300.0 100.0
+group hbonds type 4 16 10 5 11 2 8 13 12
+689 atoms in group hbonds
+fix 2 hbonds rattle 0.0001 20 0 t 5 6 m 1.0 a 31
+  92 = # of size 2 clusters
+  0 = # of size 3 clusters
+  0 = # of size 4 clusters
+  0 = # of frozen angles
+run 200
+PPPM initialization ...
+WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Neighbor list info ...
+  1 neighbor list requests
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6 -> bins = 7 6 6
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+       0            0   -4179.4486   -4179.4486 
+      10    144.04034   -4719.4291   -4179.5844 
+      20    277.46019   -5205.5623    -4165.677 
+      30    318.82877   -5344.9672   -4150.0378 
+      40    299.26578   -5262.1432   -4140.5334 
+      50    282.67358   -5193.8539   -4134.4296 
+      60    281.08847   -5181.8761   -4128.3925 
+      70    290.65138    -5211.586   -4122.2619 
+      80    298.87635   -5236.4983    -4116.348 
+      90    297.86912   -5226.2928   -4109.9175 
+     100    302.43081    -5238.005   -4104.5331 
+     110    317.75694   -5290.1682   -4099.2559 
+     120    313.02883   -5268.8831   -4095.6912 
+     130    296.83795   -5204.5817   -4092.0711 
+     140    313.75478   -5266.4548   -4090.5421 
+     150    322.05824   -5295.3643   -4088.3312 
+     160    323.17313   -5299.7748   -4088.5633 
+     170    317.07656   -5278.2833    -4089.921 
+     180    320.49039   -5294.5648   -4093.4079 
+     190    316.16636   -5283.0967   -4098.1457 
+     200    306.23636   -5251.6167   -4103.8821 
+Loop time of 1.55971 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.079 ns/day, 2.166 hours/ns, 128.229 timesteps/s
+98.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0672     | 1.0672     | 1.0672     |   0.0 | 68.42
+Bond    | 0.093294   | 0.093294   | 0.093294   |   0.0 |  5.98
+Kspace  | 0.25184    | 0.25184    | 0.25184    |   0.0 | 16.15
+Neigh   | 0.12876    | 0.12876    | 0.12876    |   0.0 |  8.26
+Comm    | 0.0058558  | 0.0058558  | 0.0058558  |   0.0 |  0.38
+Output  | 0.00032544 | 0.00032544 | 0.00032544 |   0.0 |  0.02
+Modify  | 0.011181   | 0.011181   | 0.011181   |   0.0 |  0.72
+Other   |            | 0.001282   |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3661 ave 3661 max 3661 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    271246 ave 271246 max 271246 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 271246
+Ave neighs/atom = 210.431
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 19
+Dangerous builds = 18
+info system
+info system
+print "$(x[1013])"
+9.1949407585949192168
+print "$(y[1013])"
+11.451470715040096948
+print "$(z[1013])"
+15.346603769920546867
+info system
+info system
+print "$(vx[1013])"
+-0.0039725141211885799108
+print "$(vy[1013])"
+-0.0015766077350572761662
+print "$(vz[1013])"
+-0.010748494668691991466
+info system
+info system
+print "$(fx[1013])"
+0.98838425169693155947
+print "$(fy[1013])"
+-14.583172882856926478
+print "$(fz[1013])"
+8.9072082812443245103
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+     200    306.23636   -5251.6167   -4103.8821 
+     210    304.79169   -5252.1365   -4109.8163 
+     220    304.57601   -5257.2703   -4115.7585 
+     230    309.62913   -5282.6937   -4122.2435 
+     240    308.19318   -5284.8249   -4129.7564 
+     250    309.32648   -5296.8934   -4137.5774 
+     260    294.18557   -5247.8553   -4145.2855 
+     270    292.87873     -5249.55   -4151.8781 
+     280    299.71545   -5281.1013   -4157.8062 
+     290    301.79891   -5294.1294   -4163.0258 
+     300    302.49633   -5301.9611   -4168.2437 
+     310     309.2467   -5333.1279   -4174.1109 
+     320    311.43435   -5346.6616   -4179.4455 
+     330    313.44105   -5360.9287   -4186.1918 
+     340    303.17444   -5329.1901   -4192.9312 
+     350    1823.1363   -5832.4238    1000.4574 
+     360    5476.3128   -4677.3446    15847.174 
+     370    5086.7823   -3547.9577    15516.651 
+     380    4148.3707   -2586.5476    12961.014 
+     390    3173.6831   -1037.9234    10856.634 
+     400    2871.8576    1109.5494    11872.904 
+Loop time of 1.58631 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 10.893 ns/day, 2.203 hours/ns, 126.079 timesteps/s
+98.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0883     | 1.0883     | 1.0883     |   0.0 | 68.61
+Bond    | 0.095591   | 0.095591   | 0.095591   |   0.0 |  6.03
+Kspace  | 0.2537     | 0.2537     | 0.2537     |   0.0 | 15.99
+Neigh   | 0.12947    | 0.12947    | 0.12947    |   0.0 |  8.16
+Comm    | 0.0060935  | 0.0060935  | 0.0060935  |   0.0 |  0.38
+Output  | 0.00033641 | 0.00033641 | 0.00033641 |   0.0 |  0.02
+Modify  | 0.011524   | 0.011524   | 0.011524   |   0.0 |  0.73
+Other   |            | 0.001302   |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3673 ave 3673 max 3673 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    267894 ave 267894 max 267894 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 267894
+Ave neighs/atom = 207.831
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 19
+Dangerous builds = 18
+info system
+info system
+print "$(x[1013])"
+7.7886101267444178831
+print "$(y[1013])"
+10.530872852534074013
+print "$(z[1013])"
+14.642204100255646892
+info system
+info system
+print "$(vx[1013])"
+-0.0075598796768764778622
+print "$(vy[1013])"
+-0.0017950160715791820074
+print "$(vz[1013])"
+0.002668047747438970739
+info system
+info system
+print "$(fx[1013])"
+-2.1826713735872713684
+print "$(fy[1013])"
+14.545634070314566344
+print "$(fz[1013])"
+3.0004310601325534513
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+     400    2871.8576    1109.5454      11872.9 
+     410    2461.2731    4143.7869    13368.323 
+     420    1798.5966    5564.7311    12305.641 
+     430    1290.5111    4540.9072    9377.5774 
+     440    1013.6865    2573.5014    6372.6687 
+     450    1009.9876    577.61701    4362.9211 
+     460    1236.0843    -1137.426    3495.2596 
+     470    1585.2878   -1948.4908    3992.9648 
+     480    1941.0762   -1933.8242    5341.0808 
+     490    2273.5118   -757.75328    7763.0777 
+     500    2341.7765    1510.0688    10286.747 
+     510    2029.0215    3595.7913    11200.304 
+     520    1497.3557    4242.4668    9854.3642 
+     530    1113.1861    3074.0459    7246.1249 
+     540        975.8    1106.9326    4764.1059 
+     550    1094.4821   -575.01011    3526.9684 
+     560    1288.1561   -1516.2221    3311.6217 
+     570    1559.2932   -2169.1012    3674.9297 
+     580    1764.8825   -2203.8994    4410.6539 
+     590    1945.3477   -1716.4411    5574.4729 
+     600    2081.6124   -589.83921    7211.7772 
+Loop time of 1.51104 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.436 ns/day, 2.099 hours/ns, 132.359 timesteps/s
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0284     | 1.0284     | 1.0284     |   0.0 | 68.06
+Bond    | 0.09356    | 0.09356    | 0.09356    |   0.0 |  6.19
+Kspace  | 0.24545    | 0.24545    | 0.24545    |   0.0 | 16.24
+Neigh   | 0.12633    | 0.12633    | 0.12633    |   0.0 |  8.36
+Comm    | 0.0055649  | 0.0055649  | 0.0055649  |   0.0 |  0.37
+Output  | 0.00034308 | 0.00034308 | 0.00034308 |   0.0 |  0.02
+Modify  | 0.010196   | 0.010196   | 0.010196   |   0.0 |  0.67
+Other   |            | 0.001202   |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3620 ave 3620 max 3620 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    265794 ave 265794 max 265794 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 265794
+Ave neighs/atom = 206.202
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 19
+Dangerous builds = 16
+info system
+info system
+print "$(x[1013])"
+7.4575808480923564403
+print "$(y[1013])"
+10.699932650471559725
+print "$(z[1013])"
+14.956169430314277591
+info system
+info system
+print "$(vx[1013])"
+0.0055569833765498916761
+print "$(vy[1013])"
+0.0018551796995334708489
+print "$(vz[1013])"
+-3.1411116722322468976e-05
+info system
+info system
+print "$(fx[1013])"
+2.191356380785141944
+print "$(fy[1013])"
+-6.6274333623468040244
+print "$(fz[1013])"
+-1.5312295043057897459
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+     600    2081.6124   -589.83921    7211.7772 
+     610     2044.788    1000.4379    8664.0414 
+     620    1757.6699    2385.7251    8973.2467 
+     630    1385.0518    2572.7638    7763.7603 
+     640    1141.1622    1590.8123     5867.742 
+     650    1073.1939    284.35132    4306.5445 
+     660    1156.2887   -809.20333    3524.4184 
+     670    1368.4963   -1469.3587      3659.59 
+     680    1609.8273   -1469.3173     4564.109 
+     690    1775.6478   -821.31451    5833.5859 
+     700    1814.6828    245.83321    7047.0317 
+     710    1659.2106    1340.2053    7558.7141 
+     720    1406.2476    1749.2759    7019.7118 
+     730    1187.2352    1379.1449    5828.7503 
+     740    1083.5975    533.69384    4594.8783 
+     750    1077.4205   -362.70832    3675.3258 
+     760    1138.6786   -1124.3657    3143.2558 
+     770    1249.6931   -1695.8241    2987.8654 
+     780    1379.7006   -1999.3059    3171.6352 
+     790    1490.6387   -2074.8527      3511.87 
+     800    1535.7778   -1993.0628    3762.8355 
+Loop time of 1.55429 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.118 ns/day, 2.159 hours/ns, 128.676 timesteps/s
+99.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0629     | 1.0629     | 1.0629     |   0.0 | 68.38
+Bond    | 0.09577    | 0.09577    | 0.09577    |   0.0 |  6.16
+Kspace  | 0.25455    | 0.25455    | 0.25455    |   0.0 | 16.38
+Neigh   | 0.12344    | 0.12344    | 0.12344    |   0.0 |  7.94
+Comm    | 0.0056043  | 0.0056043  | 0.0056043  |   0.0 |  0.36
+Output  | 0.00033164 | 0.00033164 | 0.00033164 |   0.0 |  0.02
+Modify  | 0.010491   | 0.010491   | 0.010491   |   0.0 |  0.67
+Other   |            | 0.001224   |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3609 ave 3609 max 3609 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    267448 ave 267448 max 267448 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 267448
+Ave neighs/atom = 207.485
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 18
+Dangerous builds = 4
+info system
+info system
+print "$(x[1013])"
+7.7211686688591809613
+print "$(y[1013])"
+10.978005440001380677
+print "$(z[1013])"
+14.947162795601556695
+info system
+info system
+print "$(vx[1013])"
+0.00061445651461050848977
+print "$(vy[1013])"
+-4.6391909406484047214e-05
+print "$(vz[1013])"
+-0.00084304020125871279891
+info system
+info system
+print "$(fx[1013])"
+2.8094228602161752661
+print "$(fy[1013])"
+1.7414929341973215404
+print "$(fz[1013])"
+-7.3864553134192210138
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+     800    1535.7778   -1992.5961    3763.3023 
+     810    1571.4671   -1864.7949    4024.8622 
+     820     1667.118   -1427.8388    4820.3057 
+     830    1652.8909   -830.93707    5363.8861 
+     840    1498.5256   -199.11842    5417.1636 
+     850    1241.9143   -174.78799    4479.7478 
+     860    1101.8334   -673.97996    3455.5502 
+     870    1124.5238   -1266.4361    2948.1349 
+     880    1135.6597   -1798.3072    2457.9998 
+     890    1143.0768   -2286.6125     1997.493 
+     900    1156.9694   -2827.2585    1508.9146 
+     910    1247.4862   -3442.9681    1232.4502 
+     920    1329.5127   -4054.4784    928.36464 
+     930    1361.9748   -4888.7386     215.7683 
+     940    1344.6977   -5693.1583   -653.40357 
+     950     1408.085   -6256.8991   -979.57717 
+     960      1453.94   -6418.7934   -969.61274 
+     970    1313.0486   -6395.4366   -1474.2988 
+     980    1065.2048   -6025.5128   -2033.2617 
+     990    796.82388   -5074.2452   -2087.8515 
+    1000     389.9497   -3780.1732   -2318.6917 
+Loop time of 1.49985 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.521 ns/day, 2.083 hours/ns, 133.346 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0295     | 1.0295     | 1.0295     |   0.0 | 68.64
+Bond    | 0.092291   | 0.092291   | 0.092291   |   0.0 |  6.15
+Kspace  | 0.24081    | 0.24081    | 0.24081    |   0.0 | 16.06
+Neigh   | 0.12045    | 0.12045    | 0.12045    |   0.0 |  8.03
+Comm    | 0.0054977  | 0.0054977  | 0.0054977  |   0.0 |  0.37
+Output  | 0.00032854 | 0.00032854 | 0.00032854 |   0.0 |  0.02
+Modify  | 0.0098636  | 0.0098636  | 0.0098636  |   0.0 |  0.66
+Other   |            | 0.001145   |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3589 ave 3589 max 3589 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    270884 ave 270884 max 270884 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 270884
+Ave neighs/atom = 210.151
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 19
+Dangerous builds = 12
+info system
+info system
+print "$(x[1013])"
+7.8698524919352843554
+print "$(y[1013])"
+10.936239989486066904
+print "$(z[1013])"
+14.811540042196986278
+info system
+info system
+print "$(vx[1013])"
+0.0001297798496827120532
+print "$(vy[1013])"
+-0.00052251518082884395797
+print "$(vz[1013])"
+0.00091885724086561762752
+info system
+info system
+print "$(fx[1013])"
+3.7613126572639110634
+print "$(fy[1013])"
+-1.0842196733355531357
+print "$(fz[1013])"
+-1.9149606833162571284
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    1000     389.9497   -3780.1732   -2318.6917 
+    1010    130.77433   -2833.1169   -2342.9914 
+    1020    174.84283   -3149.5754   -2494.2869 
+    1030    566.40497   -5060.0342    -2937.221 
+    1040     793.7624   -6215.0023   -3240.0825 
+    1050    879.56889   -6483.4234   -3186.9119 
+    1060    690.59305   -6132.9686   -3544.7143 
+    1070     353.0333   -4905.3503   -3582.2268 
+    1080    109.59463   -4025.9641   -3615.2175 
+    1090    251.59381   -4782.1372   -3839.1958 
+    1100    586.86468   -6322.8014   -4123.3077 
+    1110    649.15114   -6507.3676   -4074.4323 
+    1120    408.56074   -5765.3147   -4234.0814 
+    1130    86.394164   -4550.8453    -4227.051 
+    1140    254.00666   -5379.2635   -4427.2791 
+    1150    523.57676   -6501.4651   -4539.1665 
+    1160    463.99592   -6402.7415   -4663.7443 
+    1170    137.91136   -5075.2806   -4558.4065 
+    1180    170.25569    -5313.156   -4675.0595 
+    1190    447.92184   -6509.5989   -4830.8452 
+    1200    428.55218   -6500.2173   -4894.0586 
+Loop time of 1.50919 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.450 ns/day, 2.096 hours/ns, 132.521 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0267     | 1.0267     | 1.0267     |   0.0 | 68.03
+Bond    | 0.092167   | 0.092167   | 0.092167   |   0.0 |  6.11
+Kspace  | 0.24127    | 0.24127    | 0.24127    |   0.0 | 15.99
+Neigh   | 0.13227    | 0.13227    | 0.13227    |   0.0 |  8.76
+Comm    | 0.0053067  | 0.0053067  | 0.0053067  |   0.0 |  0.35
+Output  | 0.00033808 | 0.00033808 | 0.00033808 |   0.0 |  0.02
+Modify  | 0.009973   | 0.009973   | 0.009973   |   0.0 |  0.66
+Other   |            | 0.001178   |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3557 ave 3557 max 3557 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    273437 ave 273437 max 273437 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 273437
+Ave neighs/atom = 212.131
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 20
+Dangerous builds = 20
+info system
+info system
+print "$(x[1013])"
+7.8711000185193187306
+print "$(y[1013])"
+10.926784103576775209
+print "$(z[1013])"
+14.823261762183479462
+info system
+info system
+print "$(vx[1013])"
+-0.00051612916410227771026
+print "$(vy[1013])"
+0.00010222442986587411363
+print "$(vz[1013])"
+9.8379068721856697643e-05
+info system
+info system
+print "$(fx[1013])"
+-0.1504468144435242849
+print "$(fy[1013])"
+0.095995516052405915897
+print "$(fz[1013])"
+-1.8462554568758622331
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    1200    428.55218   -6500.2173   -4894.0586 
+    1210    121.45774   -5255.5761   -4800.3681 
+    1220    209.40043   -5755.5162   -4970.7102 
+    1230    419.76592   -6517.8195   -4944.5906 
+    1240    323.84569   -6258.9449   -5045.2127 
+    1250    73.307101   -5268.1226   -4993.3769 
+    1260     324.8209    -6329.714   -5112.3269 
+    1270    389.54154   -6547.9099   -5087.9581 
+    1280    149.93559   -5652.4596   -5090.5203 
+    1290    168.08346   -5761.4177   -5131.4625 
+    1300    382.64422   -6561.0818   -5126.9803 
+    1310     278.6436   -6210.0145   -5165.6941 
+    1320    81.522759   -5411.4951   -5105.9582 
+    1330    340.19742    -6525.378   -5250.3616 
+    1340    339.83133   -6521.5216   -5247.8773 
+    1350    77.075632   -5390.8037   -5101.9341 
+    1360    287.36506   -6235.4098   -5158.4024 
+    1370    391.70086   -6585.3561   -5117.3115 
+    1380    160.71125   -5731.3413   -5129.0161 
+    1390     164.9014   -5739.7418   -5121.7125 
+    1400    404.75445   -6573.9582   -5056.9905 
+Loop time of 1.49019 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.596 ns/day, 2.070 hours/ns, 134.211 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0224     | 1.0224     | 1.0224     |   0.0 | 68.61
+Bond    | 0.090973   | 0.090973   | 0.090973   |   0.0 |  6.10
+Kspace  | 0.23597    | 0.23597    | 0.23597    |   0.0 | 15.83
+Neigh   | 0.12504    | 0.12504    | 0.12504    |   0.0 |  8.39
+Comm    | 0.004951   | 0.004951   | 0.004951   |   0.0 |  0.33
+Output  | 0.00032854 | 0.00032854 | 0.00032854 |   0.0 |  0.02
+Modify  | 0.0094311  | 0.0094311  | 0.0094311  |   0.0 |  0.63
+Other   |            | 0.001069   |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3523 ave 3523 max 3523 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    275370 ave 275370 max 275370 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 275370
+Ave neighs/atom = 213.631
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 20
+Dangerous builds = 20
+info system
+info system
+print "$(x[1013])"
+7.8932338548327249939
+print "$(y[1013])"
+10.901471274266947731
+print "$(z[1013])"
+14.664484256308726984
+info system
+info system
+print "$(vx[1013])"
+-0.00045665182134537233259
+print "$(vy[1013])"
+-4.5225412753810132236e-07
+print "$(vz[1013])"
+-0.00071105594811919506718
+info system
+info system
+print "$(fx[1013])"
+0.38737094657618237337
+print "$(fy[1013])"
+1.0496916335272921117
+print "$(fz[1013])"
+0.037537153350770950666
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    1400    404.75445   -6573.9582   -5056.9905 
+    1410    277.64332   -6115.7356   -5075.1641 
+    1420    102.94369   -5355.7754   -4969.9557 
+    1430    367.40718   -6470.0169   -5093.0218 
+    1440    392.70592   -6528.6643   -5056.8529 
+    1450    121.50128    -5315.867   -4860.4958 
+    1460    253.31483   -5887.3447   -4937.9532 
+    1470    454.78963   -6555.3964   -4850.9032 
+    1480     330.1899    -6119.536   -4882.0266 
+    1490    98.926166   -5148.5975   -4777.8349 
+    1500    377.00229   -6260.5216   -4847.5653 
+    1510    480.42081   -6559.0401   -4758.4845 
+    1520    255.61286   -5734.1556   -4776.1514 
+    1530    126.16668   -5128.2546    -4655.398 
+    1540    425.45917   -6373.1712   -4778.6047 
+    1550    491.80558   -6537.8057   -4694.5814 
+    1560    234.77699   -5539.0587   -4659.1446 
+    1570    145.41384   -5110.9294    -4565.937 
+    1580    442.35371   -6355.4473   -4697.5623 
+    1590    509.50124   -6529.1142   -4619.5689 
+    1600    256.14882   -5587.2372   -4627.2242 
+Loop time of 1.5127 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.423 ns/day, 2.101 hours/ns, 132.214 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0467     | 1.0467     | 1.0467     |   0.0 | 69.19
+Bond    | 0.089161   | 0.089161   | 0.089161   |   0.0 |  5.89
+Kspace  | 0.23384    | 0.23384    | 0.23384    |   0.0 | 15.46
+Neigh   | 0.12715    | 0.12715    | 0.12715    |   0.0 |  8.41
+Comm    | 0.0050154  | 0.0050154  | 0.0050154  |   0.0 |  0.33
+Output  | 0.00033927 | 0.00033927 | 0.00033927 |   0.0 |  0.02
+Modify  | 0.0094404  | 0.0094404  | 0.0094404  |   0.0 |  0.62
+Other   |            | 0.001053   |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3454 ave 3454 max 3454 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278363 ave 278363 max 278363 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278363
+Ave neighs/atom = 215.953
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 20
+Dangerous builds = 20
+info system
+info system
+print "$(x[1013])"
+7.6597063833991967385
+print "$(y[1013])"
+10.826096684623740529
+print "$(z[1013])"
+14.664943832798959633
+info system
+info system
+print "$(vx[1013])"
+-0.00178289663859715862
+print "$(vy[1013])"
+0.00053729527476606767089
+print "$(vz[1013])"
+-0.00088026441168786940996
+info system
+info system
+print "$(fx[1013])"
+2.6263101900823206947
+print "$(fy[1013])"
+1.9773883452322316145
+print "$(fz[1013])"
+-2.2243501659143669613
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    1600    256.14882   -5587.2372   -4627.2242 
+    1610    139.40443   -5056.4022   -4533.9322 
+    1620    420.06932   -6238.1405   -4663.7746 
+    1630    521.92229   -6555.1191   -4599.0212 
+    1640    310.68887   -5796.5044   -4632.0823 
+    1650    112.10107   -4974.5894   -4554.4489 
+    1660     428.2991   -6264.9463   -4659.7362 
+    1670    509.66543   -6530.0877   -4619.9269 
+    1680    319.94737   -5847.6906   -4648.5689 
+    1690    144.81491    -5138.762   -4596.0142 
+    1700    332.91586   -5948.9972   -4701.2712 
+    1710    489.32169   -6524.5515   -4690.6365 
+    1720    363.82843   -6126.4415   -4762.8592 
+    1730    151.52617   -5273.4464   -4705.5458 
+    1740    271.98346   -5816.0791   -4796.7199 
+    1750    451.33604   -6525.5095   -4833.9599 
+    1760    369.83867   -6273.3229   -4887.2149 
+    1770    151.69182   -5400.6026   -4832.0811 
+    1780      247.743   -5842.6424   -4914.1334 
+    1790    419.53136   -6526.2647    -4953.915 
+    1800    353.09664   -6328.0126   -5004.6516 
+Loop time of 1.52817 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.308 ns/day, 2.122 hours/ns, 130.875 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0547     | 1.0547     | 1.0547     |   0.0 | 69.02
+Bond    | 0.089889   | 0.089889   | 0.089889   |   0.0 |  5.88
+Kspace  | 0.23454    | 0.23454    | 0.23454    |   0.0 | 15.35
+Neigh   | 0.13269    | 0.13269    | 0.13269    |   0.0 |  8.68
+Comm    | 0.0052223  | 0.0052223  | 0.0052223  |   0.0 |  0.34
+Output  | 0.00031781 | 0.00031781 | 0.00031781 |   0.0 |  0.02
+Modify  | 0.0097475  | 0.0097475  | 0.0097475  |   0.0 |  0.64
+Other   |            | 0.00107    |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3445 ave 3445 max 3445 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    280955 ave 280955 max 280955 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 280955
+Ave neighs/atom = 217.964
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 20
+Dangerous builds = 20
+info system
+info system
+print "$(x[1013])"
+7.6799609251832423595
+print "$(y[1013])"
+11.032013608152444917
+print "$(z[1013])"
+14.564412183505483611
+info system
+info system
+print "$(vx[1013])"
+-0.0016009074319426879352
+print "$(vy[1013])"
+0.0028639888532032619847
+print "$(vz[1013])"
+0.0018766260093368352865
+info system
+info system
+print "$(fx[1013])"
+-2.2620887884508533716
+print "$(fy[1013])"
+0.4981738184380571921
+print "$(fz[1013])"
+-0.22103732803291248343
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    1800    353.09664   -6328.0126   -5004.6516 
+    1810    145.37824   -5493.0872   -4948.2282 
+    1820    260.47738   -6005.7046   -5029.4688 
+    1830    406.79903   -6563.9672   -5039.3366 
+    1840    302.10238   -6215.9704   -5083.7294 
+    1850    132.83218   -5534.8216   -5036.9836 
+    1860    309.18696   -6284.3152   -5125.5221 
+    1870    387.33418   -6566.0615   -5114.3826 
+    1880    221.63881   -5954.8283   -5124.1544 
+    1890    155.60869   -5683.8945   -5100.6931 
+    1900    357.62028   -6515.8538   -5175.5389 
+    1910    329.20524   -6421.0392   -5187.2201 
+    1920    153.39122   -5698.3778   -5123.4872 
+    1930     257.2503   -6136.1197   -5171.9785 
+    1940    374.51999   -6561.4124   -5157.7595 
+    1950    253.08319   -6115.8188   -5167.2954 
+    1960    154.42876   -5694.9168   -5116.1376 
+    1970    338.32477   -6441.9844   -5173.9866 
+    1980    360.30667   -6506.2827   -5155.8995 
+    1990     183.5886   -5791.2158   -5103.1493 
+    2000    217.25324   -5917.2081   -5102.9708 
+Loop time of 1.49841 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.532 ns/day, 2.081 hours/ns, 133.474 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0317     | 1.0317     | 1.0317     |   0.0 | 68.85
+Bond    | 0.087841   | 0.087841   | 0.087841   |   0.0 |  5.86
+Kspace  | 0.23243    | 0.23243    | 0.23243    |   0.0 | 15.51
+Neigh   | 0.13075    | 0.13075    | 0.13075    |   0.0 |  8.73
+Comm    | 0.0050077  | 0.0050077  | 0.0050077  |   0.0 |  0.33
+Output  | 0.00030708 | 0.00030708 | 0.00030708 |   0.0 |  0.02
+Modify  | 0.0093536  | 0.0093536  | 0.0093536  |   0.0 |  0.62
+Other   |            | 0.001046   |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3471 ave 3471 max 3471 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    281851 ave 281851 max 281851 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 281851
+Ave neighs/atom = 218.659
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 20
+Dangerous builds = 20
+info system
+info system
+print "$(x[1013])"
+7.3549016415348864584
+print "$(y[1013])"
+11.364201543745892309
+print "$(z[1013])"
+15.138846221120639157
+info system
+info system
+print "$(vx[1013])"
+7.8106026568485178367e-05
+print "$(vy[1013])"
+-0.0019704604494151481582
+print "$(vz[1013])"
+0.0007093108733259873705
+info system
+info system
+print "$(fx[1013])"
+2.5375927303140293212
+print "$(fy[1013])"
+-1.8568370203876318758
+print "$(fz[1013])"
+-1.7643931655408384707
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2000    217.25324   -5917.2081   -5102.9708 
+    2010     385.3787   -6553.5497   -5109.1997 
+    2020    324.59736   -6327.4925   -5110.9432 
+    2030    154.74436   -5607.9229   -5027.9609 
+    2040    287.53068   -6140.1203   -5062.4922 
+    2050    411.57183   -6572.1167   -5029.5982 
+    2060     289.1853   -6106.9264   -5023.0969 
+    2070    169.48842   -5586.2252   -4951.0043 
+    2080    323.52863   -6203.0517   -4990.5079 
+    2090    424.72066   -6545.0219   -4953.2233 
+    2100    291.54261   -6028.3674   -4935.7031 
+    2110    174.06063   -5515.7583   -4863.4013 
+    2120    334.60133   -6161.0622   -4907.0193 
+    2130    445.48673   -6545.7194   -4876.0922 
+    2140    308.35084   -6043.5878   -4887.9284 
+    2150    177.34173    -5470.102   -4805.4479 
+    2160    341.34493   -6134.2235   -4854.9065 
+    2170    449.27891   -6508.0806   -4824.2408 
+    2180    330.17939   -6061.3101     -4823.84 
+    2190    170.38317   -5389.7178   -4751.1435 
+    2200    324.58637   -6023.1238   -4806.6157 
+Loop time of 1.52511 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.330 ns/day, 2.118 hours/ns, 131.138 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.0552     | 1.0552     | 1.0552     |   0.0 | 69.19
+Bond    | 0.089596   | 0.089596   | 0.089596   |   0.0 |  5.87
+Kspace  | 0.23714    | 0.23714    | 0.23714    |   0.0 | 15.55
+Neigh   | 0.12699    | 0.12699    | 0.12699    |   0.0 |  8.33
+Comm    | 0.0050552  | 0.0050552  | 0.0050552  |   0.0 |  0.33
+Output  | 0.00030899 | 0.00030899 | 0.00030899 |   0.0 |  0.02
+Modify  | 0.0097721  | 0.0097721  | 0.0097721  |   0.0 |  0.64
+Other   |            | 0.001078   |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3480 ave 3480 max 3480 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    280389 ave 280389 max 280389 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 280389
+Ave neighs/atom = 217.524
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 20
+Dangerous builds = 20
+info system
+info system
+print "$(x[1013])"
+7.8062151188276027725
+print "$(y[1013])"
+11.785558611000062967
+print "$(z[1013])"
+15.257753446058581304
+info system
+info system
+print "$(vx[1013])"
+0.0026160308297707357203
+print "$(vy[1013])"
+0.002480051551680492565
+print "$(vz[1013])"
+0.00076161577087641607782
+info system
+info system
+print "$(fx[1013])"
+-1.6087246109602935107
+print "$(fy[1013])"
+-7.0230162848291719513
+print "$(fz[1013])"
+2.0832534886135882779
+run 200
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2200    324.58637   -6023.1238   -4806.6157 
+    2210    457.01367   -6507.0357   -4794.2071 
+    2220    378.86635   -6235.5288   -4815.5862 
+    2230    185.36894   -5428.6122   -4733.8732 
+    2240    285.54392   -5856.2702   -4786.0881 
+    2250    447.69309   -6478.6412   -4800.7449 
+    2260    400.01819   -6327.6409    -4828.424 
+    2270    201.50347   -5521.8481   -4766.6389 
+    2280    243.92189   -5710.8345   -4796.6465 
+    2290    433.62528   -6476.2256   -4851.0536 
+    2300    403.88971   -6385.7277   -4872.0008 
+    2310    220.97017   -5659.0711   -4830.9032 
+    2320    221.76777   -5680.3533   -4849.1961 
+    2330    394.60909   -6402.9198   -4923.9755 
+    2340     373.8498   -6404.2176   -5003.0765 
+    2350    155.53473   -5512.5817   -4929.6575 
+    2360    270.32933   -6014.8822   -5001.7225 
+    2370    418.00358   -6570.1076   -5003.4838 
+    2380    312.81767   -6219.6724   -5047.2718 
+    2390    140.00647    -5524.406   -4999.6797 
+    2400      348.907   -6404.9213   -5097.2626 
+Loop time of 1.53231 on 1 procs for 200 steps with 1289 atoms
+
+Performance: 11.277 ns/day, 2.128 hours/ns, 130.522 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.059      | 1.059      | 1.059      |   0.0 | 69.11
+Bond    | 0.089255   | 0.089255   | 0.089255   |   0.0 |  5.82
+Kspace  | 0.23478    | 0.23478    | 0.23478    |   0.0 | 15.32
+Neigh   | 0.13273    | 0.13273    | 0.13273    |   0.0 |  8.66
+Comm    | 0.0050766  | 0.0050766  | 0.0050766  |   0.0 |  0.33
+Output  | 0.0003252  | 0.0003252  | 0.0003252  |   0.0 |  0.02
+Modify  | 0.010084   | 0.010084   | 0.010084   |   0.0 |  0.66
+Other   |            | 0.001105   |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3480 ave 3480 max 3480 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278198 ave 278198 max 278198 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278198
+Ave neighs/atom = 215.825
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 20
+Dangerous builds = 20
+info system
+info system
+print "$(x[1013])"
+8.1304920697060865109
+print "$(y[1013])"
+11.86544331989469292
+print "$(z[1013])"
+15.015360437176587638
+info system
+info system
+print "$(vx[1013])"
+7.3953694796614801842e-05
+print "$(vy[1013])"
+0.00086660632897265870139
+print "$(vz[1013])"
+0.00024432159070209274326
+info system
+info system
+print "$(fx[1013])"
+1.348236709640089348
+print "$(fy[1013])"
+1.7416090108224040467
+print "$(fz[1013])"
+1.3943925475825098559
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2400      348.907   -6404.9213   -5097.2626 
+    2410    391.39516   -6552.3865   -5085.4876 
+Loop time of 0.081291 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.628 ns/day, 2.258 hours/ns, 123.015 timesteps/s
+99.2% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.056479   | 0.056479   | 0.056479   |   0.0 | 69.48
+Bond    | 0.004709   | 0.004709   | 0.004709   |   0.0 |  5.79
+Kspace  | 0.012438   | 0.012438   | 0.012438   |   0.0 | 15.30
+Neigh   | 0.0067708  | 0.0067708  | 0.0067708  |   0.0 |  8.33
+Comm    | 0.00026226 | 0.00026226 | 0.00026226 |   0.0 |  0.32
+Output  | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 |   0.0 |  0.02
+Modify  | 0.0005517  | 0.0005517  | 0.0005517  |   0.0 |  0.68
+Other   |            | 6.437e-05  |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3480 ave 3480 max 3480 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278083 ave 278083 max 278083 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278083
+Ave neighs/atom = 215.735
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2410    391.39516   -6552.3865   -5085.4876 
+    2420    205.33097   -5838.5346   -5068.9804 
+Loop time of 0.0833621 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.364 ns/day, 2.316 hours/ns, 119.959 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.056915   | 0.056915   | 0.056915   |   0.0 | 68.27
+Bond    | 0.0046663  | 0.0046663  | 0.0046663  |   0.0 |  5.60
+Kspace  | 0.012719   | 0.012719   | 0.012719   |   0.0 | 15.26
+Neigh   | 0.0080879  | 0.0080879  | 0.0080879  |   0.0 |  9.70
+Comm    | 0.00032091 | 0.00032091 | 0.00032091 |   0.0 |  0.38
+Output  | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 |   0.0 |  0.02
+Modify  | 0.00055695 | 0.00055695 | 0.00055695 |   0.0 |  0.67
+Other   |            | 7.772e-05  |            |       |  0.09
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3475 ave 3475 max 3475 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278064 ave 278064 max 278064 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278064
+Ave neighs/atom = 215.721
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.1462450811362110414
+print "$(y[1013])"
+11.890501963112228623
+print "$(z[1013])"
+15.024051996575808587
+info system
+info system
+print "$(vx[1013])"
+0.0014626352475045688133
+print "$(vy[1013])"
+0.0012939540354056627142
+print "$(vz[1013])"
+0.00065301163019564393251
+info system
+info system
+print "$(fx[1013])"
+1.6441626359547680813
+print "$(fy[1013])"
+-1.0284524463594992838
+print "$(fz[1013])"
+0.26704247241367801147
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2420    205.33097   -5838.5346   -5068.9804 
+    2430    205.31314     -5855.25   -5085.7626 
+Loop time of 0.078814 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.963 ns/day, 2.189 hours/ns, 126.881 timesteps/s
+100.0% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.05407    | 0.05407    | 0.05407    |   0.0 | 68.60
+Bond    | 0.004719   | 0.004719   | 0.004719   |   0.0 |  5.99
+Kspace  | 0.012214   | 0.012214   | 0.012214   |   0.0 | 15.50
+Neigh   | 0.0068219  | 0.0068219  | 0.0068219  |   0.0 |  8.66
+Comm    | 0.00033593 | 0.00033593 | 0.00033593 |   0.0 |  0.43
+Output  | 1.502e-05  | 1.502e-05  | 1.502e-05  |   0.0 |  0.02
+Modify  | 0.00057936 | 0.00057936 | 0.00057936 |   0.0 |  0.74
+Other   |            | 5.865e-05  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3471 ave 3471 max 3471 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278155 ave 278155 max 278155 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278155
+Ave neighs/atom = 215.791
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.162667446510686986
+print "$(y[1013])"
+11.902381623745489136
+print "$(z[1013])"
+15.029763511453714031
+info system
+info system
+print "$(vx[1013])"
+0.0018093998643218065642
+print "$(vy[1013])"
+0.001089182152385896607
+print "$(vz[1013])"
+0.00039995364606700494576
+info system
+info system
+print "$(fx[1013])"
+1.3414865746440001182
+print "$(fy[1013])"
+-1.4436516084014379135
+print "$(fz[1013])"
+-1.4706715378493988577
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2430    205.31314     -5855.25   -5085.7626 
+    2440    387.50229   -6559.7323   -5107.4234 
+Loop time of 0.0780511 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 11.070 ns/day, 2.168 hours/ns, 128.121 timesteps/s
+100.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.053158   | 0.053158   | 0.053158   |   0.0 | 68.11
+Bond    | 0.004653   | 0.004653   | 0.004653   |   0.0 |  5.96
+Kspace  | 0.012044   | 0.012044   | 0.012044   |   0.0 | 15.43
+Neigh   | 0.007338   | 0.007338   | 0.007338   |   0.0 |  9.40
+Comm    | 0.00026965 | 0.00026965 | 0.00026965 |   0.0 |  0.35
+Output  | 1.502e-05  | 1.502e-05  | 1.502e-05  |   0.0 |  0.02
+Modify  | 0.00051141 | 0.00051141 | 0.00051141 |   0.0 |  0.66
+Other   |            | 6.151e-05  |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3466 ave 3466 max 3466 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278209 ave 278209 max 278209 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278209
+Ave neighs/atom = 215.833
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.1816154652899104605
+print "$(y[1013])"
+11.907622854827339509
+print "$(z[1013])"
+15.034246478865220809
+info system
+info system
+print "$(vx[1013])"
+0.0019147637615798179713
+print "$(vy[1013])"
+-0.00037321899205264942373
+print "$(vz[1013])"
+0.00077687219353073837594
+info system
+info system
+print "$(fx[1013])"
+0.51821078071115300734
+print "$(fy[1013])"
+-7.867886439236690066
+print "$(fz[1013])"
+3.705556314570759735
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2440    387.50229   -6559.7323   -5107.4234 
+    2450    323.81271   -6351.3752   -5137.7666 
+Loop time of 0.080353 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.753 ns/day, 2.232 hours/ns, 124.451 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.055253   | 0.055253   | 0.055253   |   0.0 | 68.76
+Bond    | 0.0050337  | 0.0050337  | 0.0050337  |   0.0 |  6.26
+Kspace  | 0.012594   | 0.012594   | 0.012594   |   0.0 | 15.67
+Neigh   | 0.006587   | 0.006587   | 0.006587   |   0.0 |  8.20
+Comm    | 0.00027132 | 0.00027132 | 0.00027132 |   0.0 |  0.34
+Output  | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 |   0.0 |  0.02
+Modify  | 0.00053453 | 0.00053453 | 0.00053453 |   0.0 |  0.67
+Other   |            | 6.366e-05  |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3470 ave 3470 max 3470 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278184 ave 278184 max 278184 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278184
+Ave neighs/atom = 215.814
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.2031894576504420513
+print "$(y[1013])"
+11.895984327506312184
+print "$(z[1013])"
+15.045027415327192344
+info system
+info system
+print "$(vx[1013])"
+0.0025380672681379065972
+print "$(vy[1013])"
+-0.001704949980018146587
+print "$(vz[1013])"
+0.0012054414428761929881
+info system
+info system
+print "$(fx[1013])"
+3.4307559972511150193
+print "$(fy[1013])"
+-2.5257094513630922172
+print "$(fz[1013])"
+0.23187504464008010241
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2450    323.81271   -6351.3752   -5137.7666 
+    2460    142.96767   -5608.0903   -5072.2658 
+Loop time of 0.078711 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.977 ns/day, 2.186 hours/ns, 127.047 timesteps/s
+100.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.053425   | 0.053425   | 0.053425   |   0.0 | 67.88
+Bond    | 0.0046318  | 0.0046318  | 0.0046318  |   0.0 |  5.88
+Kspace  | 0.012259   | 0.012259   | 0.012259   |   0.0 | 15.58
+Neigh   | 0.007489   | 0.007489   | 0.007489   |   0.0 |  9.51
+Comm    | 0.00027084 | 0.00027084 | 0.00027084 |   0.0 |  0.34
+Output  | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 |   0.0 |  0.02
+Modify  | 0.00055361 | 0.00055361 | 0.00055361 |   0.0 |  0.70
+Other   |            | 6.247e-05  |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3455 ave 3455 max 3455 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278156 ave 278156 max 278156 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278156
+Ave neighs/atom = 215.792
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.2327512369711879359
+print "$(y[1013])"
+11.877866897209347741
+print "$(z[1013])"
+15.057029815716600041
+info system
+info system
+print "$(vx[1013])"
+0.0033554192019722749521
+print "$(vy[1013])"
+-0.0017034251934097868319
+print "$(vz[1013])"
+0.0010874335321945372002
+info system
+info system
+print "$(fx[1013])"
+2.701341918019251942
+print "$(fy[1013])"
+2.2358052920653945783
+print "$(fz[1013])"
+-2.0778199325395503294
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2460    142.96767   -5608.0903   -5072.2658 
+    2470     301.8023   -6273.3667   -5142.2503 
+Loop time of 0.0825088 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.472 ns/day, 2.292 hours/ns, 121.199 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.056977   | 0.056977   | 0.056977   |   0.0 | 69.06
+Bond    | 0.004844   | 0.004844   | 0.004844   |   0.0 |  5.87
+Kspace  | 0.012991   | 0.012991   | 0.012991   |   0.0 | 15.74
+Neigh   | 0.006736   | 0.006736   | 0.006736   |   0.0 |  8.16
+Comm    | 0.00030804 | 0.00030804 | 0.00030804 |   0.0 |  0.37
+Output  | 1.502e-05  | 1.502e-05  | 1.502e-05  |   0.0 |  0.02
+Modify  | 0.00057077 | 0.00057077 | 0.00057077 |   0.0 |  0.69
+Other   |            | 6.7e-05    |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3458 ave 3458 max 3458 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278306 ave 278306 max 278306 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278306
+Ave neighs/atom = 215.908
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.2680465480632179265
+print "$(y[1013])"
+11.864929908314641338
+print "$(z[1013])"
+15.064588985796595111
+info system
+info system
+print "$(vx[1013])"
+0.003510738938976458879
+print "$(vy[1013])"
+-0.00085294643361458514445
+print "$(vz[1013])"
+0.00040569932460586278491
+info system
+info system
+print "$(fx[1013])"
+-1.6963453403143422538
+print "$(fy[1013])"
+2.7949015490289386143
+print "$(fz[1013])"
+-2.6162465236691492265
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2470     301.8023   -6273.3667   -5142.2503 
+    2480    390.58652   -6583.1465   -5119.2783 
+Loop time of 0.085407 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.116 ns/day, 2.372 hours/ns, 117.086 timesteps/s
+98.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.060299   | 0.060299   | 0.060299   |   0.0 | 70.60
+Bond    | 0.0046945  | 0.0046945  | 0.0046945  |   0.0 |  5.50
+Kspace  | 0.012753   | 0.012753   | 0.012753   |   0.0 | 14.93
+Neigh   | 0.0067861  | 0.0067861  | 0.0067861  |   0.0 |  7.95
+Comm    | 0.00027037 | 0.00027037 | 0.00027037 |   0.0 |  0.32
+Output  | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 |   0.0 |  0.02
+Modify  | 0.00052381 | 0.00052381 | 0.00052381 |   0.0 |  0.61
+Other   |            | 6.652e-05  |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3451 ave 3451 max 3451 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278495 ave 278495 max 278495 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278495
+Ave neighs/atom = 216.055
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.2991345785648995559
+print "$(y[1013])"
+11.858534096872274333
+print "$(z[1013])"
+15.065693495719527206
+info system
+info system
+print "$(vx[1013])"
+0.0026244302014596086227
+print "$(vy[1013])"
+-0.00050395360722957219853
+print "$(vz[1013])"
+-0.00016833511137528679421
+info system
+info system
+print "$(fx[1013])"
+-3.3712751734295132167
+print "$(fy[1013])"
+1.3217609132423941976
+print "$(fz[1013])"
+-2.3202338746988950824
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2480    390.58652   -6583.1465   -5119.2783 
+    2490    205.07823   -5883.7936   -5115.1867 
+Loop time of 0.0831752 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.388 ns/day, 2.310 hours/ns, 120.228 timesteps/s
+97.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.057674   | 0.057674   | 0.057674   |   0.0 | 69.34
+Bond    | 0.0047791  | 0.0047791  | 0.0047791  |   0.0 |  5.75
+Kspace  | 0.013133   | 0.013133   | 0.013133   |   0.0 | 15.79
+Neigh   | 0.006726   | 0.006726   | 0.006726   |   0.0 |  8.09
+Comm    | 0.00025153 | 0.00025153 | 0.00025153 |   0.0 |  0.30
+Output  | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 |   0.0 |  0.02
+Modify  | 0.00053525 | 0.00053525 | 0.00053525 |   0.0 |  0.64
+Other   |            | 6.223e-05  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3452 ave 3452 max 3452 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278470 ave 278470 max 278470 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278470
+Ave neighs/atom = 216.036
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.3228217194747848851
+print "$(y[1013])"
+11.85549581342302794
+print "$(z[1013])"
+15.060696649504015099
+info system
+info system
+print "$(vx[1013])"
+0.0022244423214092205049
+print "$(vy[1013])"
+-0.00019007294791607560851
+print "$(vz[1013])"
+-0.00077474149111867373838
+info system
+info system
+print "$(fx[1013])"
+-0.81107996260098635943
+print "$(fy[1013])"
+-0.20593458276630510762
+print "$(fz[1013])"
+-0.8849502340129102862
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2490    205.07823   -5883.7936   -5115.1867 
+    2500    186.49992   -5799.7383   -5100.7605 
+Loop time of 0.0804849 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.735 ns/day, 2.236 hours/ns, 124.247 timesteps/s
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.055184   | 0.055184   | 0.055184   |   0.0 | 68.56
+Bond    | 0.0046768  | 0.0046768  | 0.0046768  |   0.0 |  5.81
+Kspace  | 0.012633   | 0.012633   | 0.012633   |   0.0 | 15.70
+Neigh   | 0.0071421  | 0.0071421  | 0.0071421  |   0.0 |  8.87
+Comm    | 0.00025177 | 0.00025177 | 0.00025177 |   0.0 |  0.31
+Output  | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 |   0.0 |  0.02
+Modify  | 0.00051332 | 0.00051332 | 0.00051332 |   0.0 |  0.64
+Other   |            | 6.676e-05  |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3459 ave 3459 max 3459 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278513 ave 278513 max 278513 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278513
+Ave neighs/atom = 216.069
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.3456154334163432651
+print "$(y[1013])"
+11.853540475442693847
+print "$(z[1013])"
+15.052787769483952474
+info system
+info system
+print "$(vx[1013])"
+0.002505204723702915328
+print "$(vy[1013])"
+-0.00013125355496282418814
+print "$(vz[1013])"
+-0.00080563629431600969691
+info system
+info system
+print "$(fx[1013])"
+2.535042883904663924
+print "$(fy[1013])"
+0.93709826315727706714
+print "$(fz[1013])"
+-0.37039892947936509104
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2500    186.49992   -5799.7383   -5100.7605 
+    2510    378.16071    -6559.231   -5141.9331 
+Loop time of 0.076705 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 11.264 ns/day, 2.131 hours/ns, 130.370 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.052639   | 0.052639   | 0.052639   |   0.0 | 68.62
+Bond    | 0.0045264  | 0.0045264  | 0.0045264  |   0.0 |  5.90
+Kspace  | 0.012107   | 0.012107   | 0.012107   |   0.0 | 15.78
+Neigh   | 0.0065119  | 0.0065119  | 0.0065119  |   0.0 |  8.49
+Comm    | 0.00028086 | 0.00028086 | 0.00028086 |   0.0 |  0.37
+Output  | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 |   0.0 |  0.02
+Modify  | 0.00055695 | 0.00055695 | 0.00055695 |   0.0 |  0.73
+Other   |            | 6.509e-05  |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3467 ave 3467 max 3467 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278622 ave 278622 max 278622 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278622
+Ave neighs/atom = 216.154
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.3731450598850774014
+print "$(y[1013])"
+11.85338435419991221
+print "$(z[1013])"
+15.045296152445983395
+info system
+info system
+print "$(vx[1013])"
+0.0028852712058775515681
+print "$(vy[1013])"
+9.8134347350100131963e-05
+print "$(vz[1013])"
+-0.00055253388083606686312
+info system
+info system
+print "$(fx[1013])"
+0.37282942432760929341
+print "$(fy[1013])"
+0.9052980362142913906
+print "$(fz[1013])"
+2.1482721695336999268
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2510    378.16071    -6559.231   -5141.9331 
+    2520    315.83066   -6330.6418    -5146.949 
+Loop time of 0.096458 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 8.957 ns/day, 2.679 hours/ns, 103.672 timesteps/s
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.067434   | 0.067434   | 0.067434   |   0.0 | 69.91
+Bond    | 0.0052724  | 0.0052724  | 0.0052724  |   0.0 |  5.47
+Kspace  | 0.015858   | 0.015858   | 0.015858   |   0.0 | 16.44
+Neigh   | 0.006907   | 0.006907   | 0.006907   |   0.0 |  7.16
+Comm    | 0.00028729 | 0.00028729 | 0.00028729 |   0.0 |  0.30
+Output  | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 |   0.0 |  0.01
+Modify  | 0.00062108 | 0.00062108 | 0.00062108 |   0.0 |  0.64
+Other   |            | 6.461e-05  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3461 ave 3461 max 3461 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278710 ave 278710 max 278710 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278710
+Ave neighs/atom = 216.222
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.4018650796461393782
+print "$(y[1013])"
+11.856297188450822588
+print "$(z[1013])"
+15.042001495313394699
+info system
+info system
+print "$(vx[1013])"
+0.0028224723147059161896
+print "$(vy[1013])"
+0.00059745118181321165817
+print "$(vz[1013])"
+-0.00013738223102380579203
+info system
+info system
+print "$(fx[1013])"
+-0.092179247796685154226
+print "$(fy[1013])"
+3.2749545302157399007
+print "$(fz[1013])"
+1.3962957806495857049
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2520    315.83066   -6330.6418    -5146.949 
+    2530    135.22256   -5580.4812   -5073.6844 
+Loop time of 0.0793819 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.884 ns/day, 2.205 hours/ns, 125.973 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.05454    | 0.05454    | 0.05454    |   0.0 | 68.71
+Bond    | 0.0046957  | 0.0046957  | 0.0046957  |   0.0 |  5.92
+Kspace  | 0.012398   | 0.012398   | 0.012398   |   0.0 | 15.62
+Neigh   | 0.006907   | 0.006907   | 0.006907   |   0.0 |  8.70
+Comm    | 0.00027156 | 0.00027156 | 0.00027156 |   0.0 |  0.34
+Output  | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 |   0.0 |  0.02
+Modify  | 0.00049067 | 0.00049067 | 0.00049067 |   0.0 |  0.62
+Other   |            | 6.509e-05  |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3447 ave 3447 max 3447 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278812 ave 278812 max 278812 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278812
+Ave neighs/atom = 216.301
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.430316159699886569
+print "$(y[1013])"
+11.867001851168208049
+print "$(z[1013])"
+15.042120509630876768
+info system
+info system
+print "$(vx[1013])"
+0.0028347855589357343238
+print "$(vy[1013])"
+0.0015566836876301118169
+print "$(vz[1013])"
+0.00010162922097840544058
+info system
+info system
+print "$(fx[1013])"
+-0.57243539016271027808
+print "$(fy[1013])"
+3.9436777232731814458
+print "$(fz[1013])"
+0.016093656309630950674
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2530    135.22256   -5580.4812   -5073.6844 
+    2540    309.58327   -6293.6424    -5133.364 
+Loop time of 0.081295 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.628 ns/day, 2.258 hours/ns, 123.009 timesteps/s
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.055598   | 0.055598   | 0.055598   |   0.0 | 68.39
+Bond    | 0.0050418  | 0.0050418  | 0.0050418  |   0.0 |  6.20
+Kspace  | 0.013108   | 0.013108   | 0.013108   |   0.0 | 16.12
+Neigh   | 0.006736   | 0.006736   | 0.006736   |   0.0 |  8.29
+Comm    | 0.00025129 | 0.00025129 | 0.00025129 |   0.0 |  0.31
+Output  | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 |   0.0 |  0.02
+Modify  | 0.00048566 | 0.00048566 | 0.00048566 |   0.0 |  0.60
+Other   |            | 6.032e-05  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3444 ave 3444 max 3444 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278886 ave 278886 max 278886 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278886
+Ave neighs/atom = 216.358
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.4581895921743193156
+print "$(y[1013])"
+11.889317420999828911
+print "$(z[1013])"
+15.042082177597823289
+info system
+info system
+print "$(vx[1013])"
+0.0027596449420477439651
+print "$(vy[1013])"
+0.0029421278756202795188
+print "$(vz[1013])"
+-0.00020240404537864425125
+info system
+info system
+print "$(fx[1013])"
+-0.99442730906396170631
+print "$(fy[1013])"
+4.1063177789613503066
+print "$(fz[1013])"
+-1.6617859116962732102
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2540    309.58327   -6293.6424    -5133.364 
+    2550    394.72786   -6583.2066   -5103.8171 
+Loop time of 0.0832191 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.382 ns/day, 2.312 hours/ns, 120.165 timesteps/s
+99.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.057573   | 0.057573   | 0.057573   |   0.0 | 69.18
+Bond    | 0.0049191  | 0.0049191  | 0.0049191  |   0.0 |  5.91
+Kspace  | 0.013104   | 0.013104   | 0.013104   |   0.0 | 15.75
+Neigh   | 0.0068018  | 0.0068018  | 0.0068018  |   0.0 |  8.17
+Comm    | 0.00025797 | 0.00025797 | 0.00025797 |   0.0 |  0.31
+Output  | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 |   0.0 |  0.02
+Modify  | 0.00049233 | 0.00049233 | 0.00049233 |   0.0 |  0.59
+Other   |            | 5.698e-05  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3443 ave 3443 max 3443 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    278978 ave 278978 max 278978 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 278978
+Ave neighs/atom = 216.43
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.4822084249370881537
+print "$(y[1013])"
+11.920825472139974011
+print "$(z[1013])"
+15.04014519772526981
+info system
+info system
+print "$(vx[1013])"
+0.001979753318797663076
+print "$(vy[1013])"
+0.0031400614747589196581
+print "$(vz[1013])"
+-8.7878702696014041973e-06
+info system
+info system
+print "$(fx[1013])"
+-2.5077565043788925259
+print "$(fy[1013])"
+-0.71647763715946644059
+print "$(fz[1013])"
+1.6657584782615455499
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2550    394.72786   -6583.2066   -5103.8171 
+    2560    228.98585   -5946.4958   -5088.2861 
+Loop time of 0.080441 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.741 ns/day, 2.234 hours/ns, 124.315 timesteps/s
+100.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.054423   | 0.054423   | 0.054423   |   0.0 | 67.66
+Bond    | 0.0048082  | 0.0048082  | 0.0048082  |   0.0 |  5.98
+Kspace  | 0.012496   | 0.012496   | 0.012496   |   0.0 | 15.53
+Neigh   | 0.007853   | 0.007853   | 0.007853   |   0.0 |  9.76
+Comm    | 0.00029302 | 0.00029302 | 0.00029302 |   0.0 |  0.36
+Output  | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 |   0.0 |  0.02
+Modify  | 0.00048447 | 0.00048447 | 0.00048447 |   0.0 |  0.60
+Other   |            | 6.938e-05  |            |       |  0.09
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3451 ave 3451 max 3451 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279151 ave 279151 max 279151 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279151
+Ave neighs/atom = 216.564
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.5007926636996486991
+print "$(y[1013])"
+11.951545138850036665
+print "$(z[1013])"
+15.04103488821918333
+info system
+info system
+print "$(vx[1013])"
+0.0019267671529563956158
+print "$(vy[1013])"
+0.0029648643083625904511
+print "$(vz[1013])"
+0.00016219137194924295028
+info system
+info system
+print "$(fx[1013])"
+1.7975470971673495058
+print "$(fy[1013])"
+-1.6669904465331992771
+print "$(fz[1013])"
+1.3706576377320054405
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2560    228.98585   -5946.4958   -5088.2861 
+    2570    180.42846   -5722.8723   -5046.6496 
+Loop time of 0.0812862 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.629 ns/day, 2.258 hours/ns, 123.022 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.05614    | 0.05614    | 0.05614    |   0.0 | 69.06
+Bond    | 0.0048947  | 0.0048947  | 0.0048947  |   0.0 |  6.02
+Kspace  | 0.012622   | 0.012622   | 0.012622   |   0.0 | 15.53
+Neigh   | 0.006752   | 0.006752   | 0.006752   |   0.0 |  8.31
+Comm    | 0.00026226 | 0.00026226 | 0.00026226 |   0.0 |  0.32
+Output  | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 |   0.0 |  0.02
+Modify  | 0.00052714 | 0.00052714 | 0.00052714 |   0.0 |  0.65
+Other   |            | 7.439e-05  |            |       |  0.09
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3453 ave 3453 max 3453 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279136 ave 279136 max 279136 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279136
+Ave neighs/atom = 216.552
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.5242000896219884964
+print "$(y[1013])"
+11.97676542920282472
+print "$(z[1013])"
+15.045223866012692682
+info system
+info system
+print "$(vx[1013])"
+0.0028339073305358700346
+print "$(vy[1013])"
+0.0018820979995090455182
+print "$(vz[1013])"
+0.00063320329683854391367
+info system
+info system
+print "$(fx[1013])"
+3.6571963380380188013
+print "$(fy[1013])"
+-5.5134390001325055408
+print "$(fz[1013])"
+0.67523968762640085295
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2570    180.42846   -5722.8723   -5046.6496 
+    2580      389.458    -6540.778   -5081.1393 
+Loop time of 0.0857439 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.077 ns/day, 2.382 hours/ns, 116.626 timesteps/s
+100.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.059841   | 0.059841   | 0.059841   |   0.0 | 69.79
+Bond    | 0.0050061  | 0.0050061  | 0.0050061  |   0.0 |  5.84
+Kspace  | 0.013106   | 0.013106   | 0.013106   |   0.0 | 15.29
+Neigh   | 0.0069771  | 0.0069771  | 0.0069771  |   0.0 |  8.14
+Comm    | 0.00025296 | 0.00025296 | 0.00025296 |   0.0 |  0.30
+Output  | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 |   0.0 |  0.02
+Modify  | 0.00048542 | 0.00048542 | 0.00048542 |   0.0 |  0.57
+Other   |            | 6.104e-05  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3457 ave 3457 max 3457 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279227 ave 279227 max 279227 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279227
+Ave neighs/atom = 216.623
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.55720657013930186
+print "$(y[1013])"
+11.989974040157292734
+print "$(z[1013])"
+15.050651534234512852
+info system
+info system
+print "$(vx[1013])"
+0.0036367938542972810638
+print "$(vy[1013])"
+0.00087683426806645168704
+print "$(vz[1013])"
+0.0002700325813575148279
+info system
+info system
+print "$(fx[1013])"
+0.53014792167472502005
+print "$(fy[1013])"
+-3.2338247691617074686
+print "$(fz[1013])"
+-3.4118416999278831092
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2580      389.458    -6540.778   -5081.1393 
+    2590     350.2554   -6400.1524     -5087.44 
+Loop time of 0.082145 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.518 ns/day, 2.282 hours/ns, 121.736 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.056262   | 0.056262   | 0.056262   |   0.0 | 68.49
+Bond    | 0.0047588  | 0.0047588  | 0.0047588  |   0.0 |  5.79
+Kspace  | 0.013284   | 0.013284   | 0.013284   |   0.0 | 16.17
+Neigh   | 0.0070062  | 0.0070062  | 0.0070062  |   0.0 |  8.53
+Comm    | 0.00025821 | 0.00025821 | 0.00025821 |   0.0 |  0.31
+Output  | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 |   0.0 |  0.02
+Modify  | 0.00050378 | 0.00050378 | 0.00050378 |   0.0 |  0.61
+Other   |            | 5.913e-05  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3460 ave 3460 max 3460 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279277 ave 279277 max 279277 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279277
+Ave neighs/atom = 216.662
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.5917182679085914998
+print "$(y[1013])"
+11.995107799434947538
+print "$(z[1013])"
+15.047765683051688157
+info system
+info system
+print "$(vx[1013])"
+0.0031168278367353740958
+print "$(vy[1013])"
+0.00032025114206723841962
+print "$(vz[1013])"
+-0.00092232014863339944425
+info system
+info system
+print "$(fx[1013])"
+-2.8243355077731000513
+print "$(fy[1013])"
+-0.11030934535936390284
+print "$(fz[1013])"
+-5.3540891030575510356
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2590     350.2554   -6400.1524     -5087.44 
+    2600    154.46398   -5570.4654   -4991.5542 
+Loop time of 0.0830491 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.403 ns/day, 2.307 hours/ns, 120.411 timesteps/s
+100.4% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.057493   | 0.057493   | 0.057493   |   0.0 | 69.23
+Bond    | 0.0049238  | 0.0049238  | 0.0049238  |   0.0 |  5.93
+Kspace  | 0.01285    | 0.01285    | 0.01285    |   0.0 | 15.47
+Neigh   | 0.006964   | 0.006964   | 0.006964   |   0.0 |  8.39
+Comm    | 0.0002594  | 0.0002594  | 0.0002594  |   0.0 |  0.31
+Output  | 1.3828e-05 | 1.3828e-05 | 1.3828e-05 |   0.0 |  0.02
+Modify  | 0.00048804 | 0.00048804 | 0.00048804 |   0.0 |  0.59
+Other   |            | 5.722e-05  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3458 ave 3458 max 3458 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279296 ave 279296 max 279296 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279296
+Ave neighs/atom = 216.676
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.6185346636624764471
+print "$(y[1013])"
+11.99779802464795786
+print "$(z[1013])"
+15.031201810503134197
+info system
+info system
+print "$(vx[1013])"
+0.0021610972924016123159
+print "$(vy[1013])"
+0.00014963022924995535222
+print "$(vz[1013])"
+-0.0023342253092519180124
+info system
+info system
+print "$(fx[1013])"
+-4.0106377502624637188
+print "$(fy[1013])"
+-1.2503776419254204466
+print "$(fz[1013])"
+-4.3306248440388888099
+run 10
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2600    154.46398   -5570.4654   -4991.5542 
+    2610    296.33362   -6145.3467   -5034.7263 
+Loop time of 0.0831928 on 1 procs for 10 steps with 1289 atoms
+
+Performance: 10.386 ns/day, 2.311 hours/ns, 120.203 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.05768    | 0.05768    | 0.05768    |   0.0 | 69.33
+Bond    | 0.004818   | 0.004818   | 0.004818   |   0.0 |  5.79
+Kspace  | 0.012904   | 0.012904   | 0.012904   |   0.0 | 15.51
+Neigh   | 0.0068879  | 0.0068879  | 0.0068879  |   0.0 |  8.28
+Comm    | 0.00027966 | 0.00027966 | 0.00027966 |   0.0 |  0.34
+Output  | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 |   0.0 |  0.02
+Modify  | 0.00054836 | 0.00054836 | 0.00054836 |   0.0 |  0.66
+Other   |            | 6.08e-05   |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3457 ave 3457 max 3457 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279126 ave 279126 max 279126 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279126
+Ave neighs/atom = 216.545
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 1
+Dangerous builds = 1
+info system
+info system
+print "$(x[1013])"
+8.6367270808561169559
+print "$(y[1013])"
+11.997863209212143332
+print "$(z[1013])"
+15.00168837476213568
+info system
+info system
+print "$(vx[1013])"
+0.0016499580994048565052
+print "$(vy[1013])"
+-0.00011371323771539242834
+print "$(vz[1013])"
+-0.0036840406940206837753
+info system
+info system
+print "$(fx[1013])"
+-0.35078387115010434272
+print "$(fy[1013])"
+-0.88197245156604009431
+print "$(fz[1013])"
+-6.2088511611526460143
+run 1
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2610    296.33362   -6145.3467   -5034.7263 
+    2611    164.31981   -5590.7654   -4974.9158 
+Loop time of 0.009866 on 1 procs for 1 steps with 1289 atoms
+
+Performance: 8.757 ns/day, 2.741 hours/ns, 101.358 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.007833   | 0.007833   | 0.007833   |   0.0 | 79.39
+Bond    | 0.00050807 | 0.00050807 | 0.00050807 |   0.0 |  5.15
+Kspace  | 0.0014329  | 0.0014329  | 0.0014329  |   0.0 | 14.52
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.22
+Output  | 1.2875e-05 | 1.2875e-05 | 1.2875e-05 |   0.0 |  0.13
+Modify  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.52
+Other   |            | 6.914e-06  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3457 ave 3457 max 3457 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279126 ave 279126 max 279126 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279126
+Ave neighs/atom = 216.545
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+info system
+info system
+print "$(x[1013])"
+8.638372970980599419
+print "$(y[1013])"
+11.997737928448525935
+print "$(z[1013])"
+14.997921995573893383
+info system
+info system
+print "$(vx[1013])"
+0.0016438358961545381214
+print "$(vy[1013])"
+-0.00013722269212715254203
+print "$(vz[1013])"
+-0.0038462963413664398062
+info system
+info system
+print "$(fx[1013])"
+-0.19733122030875016595
+print "$(fy[1013])"
+-0.90998315717122379986
+print "$(fz[1013])"
+-6.0181024496963413384
+run 1
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2611    164.31981   -5590.7654   -4974.9158 
+    2612    185.12268   -5681.9731    -4988.157 
+Loop time of 0.0106962 on 1 procs for 1 steps with 1289 atoms
+
+Performance: 8.078 ns/day, 2.971 hours/ns, 93.491 timesteps/s
+97.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.008652   | 0.008652   | 0.008652   |   0.0 | 80.89
+Bond    | 0.000597   | 0.000597   | 0.000597   |   0.0 |  5.58
+Kspace  | 0.0013471  | 0.0013471  | 0.0013471  |   0.0 | 12.59
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 |   0.0 |  0.18
+Output  | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 |   0.0 |  0.11
+Modify  | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 |   0.0 |  0.57
+Other   |            | 7.868e-06  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3455 ave 3455 max 3455 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279145 ave 279145 max 279145 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279145
+Ave neighs/atom = 216.559
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+info system
+info system
+print "$(x[1013])"
+8.6400147713065216237
+print "$(y[1013])"
+11.997588762270364526
+print "$(z[1013])"
+14.993995738422633224
+info system
+info system
+print "$(vx[1013])"
+0.0016416456888421202334
+print "$(vy[1013])"
+-0.00016147075696782385579
+print "$(vz[1013])"
+-0.0040014375579208042236
+info system
+info system
+print "$(fx[1013])"
+-0.054706523671417373045
+print "$(fy[1013])"
+-0.93685917548846087133
+print "$(fz[1013])"
+-5.6454184130587758972
+run 1
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2612    185.12268   -5681.9731    -4988.157 
+    2613     324.2604   -6255.7273   -5040.4409 
+Loop time of 0.00922489 on 1 procs for 1 steps with 1289 atoms
+
+Performance: 9.366 ns/day, 2.562 hours/ns, 108.402 timesteps/s
+99.8% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0073729  | 0.0073729  | 0.0073729  |   0.0 | 79.92
+Bond    | 0.00050497 | 0.00050497 | 0.00050497 |   0.0 |  5.47
+Kspace  | 0.00125    | 0.00125    | 0.00125    |   0.0 | 13.55
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 |   0.0 |  0.23
+Output  | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 |   0.0 |  0.13
+Modify  | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 |   0.0 |  0.62
+Other   |            | 6.914e-06  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3455 ave 3455 max 3455 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279207 ave 279207 max 279207 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279207
+Ave neighs/atom = 216.607
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+info system
+info system
+print "$(x[1013])"
+8.6416562781464705267
+print "$(y[1013])"
+11.997414985381679386
+print "$(z[1013])"
+14.989919081975052961
+info system
+info system
+print "$(vx[1013])"
+0.0016433909940066220197
+print "$(vy[1013])"
+-0.0001868469140775950619
+print "$(vz[1013])"
+-0.0041452705933842214775
+info system
+info system
+print "$(fx[1013])"
+0.099520489041727722146
+print "$(fy[1013])"
+-0.99455061782154929872
+print "$(fz[1013])"
+-5.1352799883806872216
+run 1
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2613     324.2604   -6255.7273   -5040.4409 
+    2614    408.50493   -6550.8192    -5019.795 
+Loop time of 0.00966215 on 1 procs for 1 steps with 1289 atoms
+
+Performance: 8.942 ns/day, 2.684 hours/ns, 103.497 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.007679   | 0.007679   | 0.007679   |   0.0 | 79.47
+Bond    | 0.00054312 | 0.00054312 | 0.00054312 |   0.0 |  5.62
+Kspace  | 0.001277   | 0.001277   | 0.001277   |   0.0 | 13.22
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.26
+Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.26
+Modify  | 0.00010204 | 0.00010204 | 0.00010204 |   0.0 |  1.06
+Other   |            | 1.097e-05  |            |       |  0.11
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3457 ave 3457 max 3457 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279201 ave 279201 max 279201 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279201
+Ave neighs/atom = 216.603
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+info system
+info system
+print "$(x[1013])"
+8.6433015500389753782
+print "$(y[1013])"
+11.997215068812353778
+print "$(z[1013])"
+14.985705205447645838
+info system
+info system
+print "$(vx[1013])"
+0.0016493852658386338322
+print "$(vy[1013])"
+-0.00021456246321972918594
+print "$(vz[1013])"
+-0.004274999485737020731
+info system
+info system
+print "$(fx[1013])"
+0.27082604054468062404
+print "$(fy[1013])"
+-1.1144506707521866229
+print "$(fz[1013])"
+-4.5613437375864558376
+run 1
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2614    408.50493   -6550.8192    -5019.795 
+    2615     392.6876   -6509.9328     -5038.19 
+Loop time of 0.00958991 on 1 procs for 1 steps with 1289 atoms
+
+Performance: 9.009 ns/day, 2.664 hours/ns, 104.276 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0075831  | 0.0075831  | 0.0075831  |   0.0 | 79.07
+Bond    | 0.00051188 | 0.00051188 | 0.00051188 |   0.0 |  5.34
+Kspace  | 0.0013871  | 0.0013871  | 0.0013871  |   0.0 | 14.46
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 |   0.0 |  0.26
+Output  | 1.812e-05  | 1.812e-05  | 1.812e-05  |   0.0 |  0.19
+Modify  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.60
+Other   |            | 6.914e-06  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3459 ave 3459 max 3459 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279215 ave 279215 max 279215 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279215
+Ave neighs/atom = 216.614
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+info system
+info system
+print "$(x[1013])"
+8.6449550338276051065
+print "$(y[1013])"
+11.99698586238709197
+print "$(z[1013])"
+14.981369121494315877
+info system
+info system
+print "$(vx[1013])"
+0.001659805378445211024
+print "$(vy[1013])"
+-0.00024627583565876132827
+print "$(vz[1013])"
+-0.0043898280513400816244
+info system
+info system
+print "$(fx[1013])"
+0.44166860621607062498
+print "$(fy[1013])"
+-1.2992950100777236333
+print "$(fz[1013])"
+-3.9998471623701221667
+run 1
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2615     392.6876   -6509.9328     -5038.19 
+    2616    278.72617   -6067.7374   -5023.1074 
+Loop time of 0.00987887 on 1 procs for 1 steps with 1289 atoms
+
+Performance: 8.746 ns/day, 2.744 hours/ns, 101.226 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0080719  | 0.0080719  | 0.0080719  |   0.0 | 81.71
+Bond    | 0.00050712 | 0.00050712 | 0.00050712 |   0.0 |  5.13
+Kspace  | 0.001215   | 0.001215   | 0.001215   |   0.0 | 12.30
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 |   0.0 |  0.19
+Output  | 1.0967e-05 | 1.0967e-05 | 1.0967e-05 |   0.0 |  0.11
+Modify  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.48
+Other   |            | 7.868e-06  |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3455 ave 3455 max 3455 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279248 ave 279248 max 279248 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279248
+Ave neighs/atom = 216.639
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+info system
+info system
+print "$(x[1013])"
+8.6466211480394701283
+print "$(y[1013])"
+11.996722519033783172
+print "$(z[1013])"
+14.976925583082882909
+info system
+info system
+print "$(vx[1013])"
+0.0016742495006905244639
+print "$(vy[1013])"
+-0.00028359063690351518465
+print "$(vz[1013])"
+-0.0044909441351611003798
+info system
+info system
+print "$(fx[1013])"
+0.58140643754442611346
+print "$(fy[1013])"
+-1.5416393399061942837
+print "$(fz[1013])"
+-3.5162487557792907467
+run 1
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2616    278.72617   -6067.7374   -5023.1074 
+    2617    158.20844   -5560.7561   -4967.8111 
+Loop time of 0.0119159 on 1 procs for 1 steps with 1289 atoms
+
+Performance: 7.251 ns/day, 3.310 hours/ns, 83.921 timesteps/s
+99.5% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0098698  | 0.0098698  | 0.0098698  |   0.0 | 82.83
+Bond    | 0.00056314 | 0.00056314 | 0.00056314 |   0.0 |  4.73
+Kspace  | 0.001395   | 0.001395   | 0.001395   |   0.0 | 11.71
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 |   0.0 |  0.16
+Output  | 1.3113e-05 | 1.3113e-05 | 1.3113e-05 |   0.0 |  0.11
+Modify  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.41
+Other   |            | 6.914e-06  |            |       |  0.06
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3447 ave 3447 max 3447 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279247 ave 279247 max 279247 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279247
+Ave neighs/atom = 216.638
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+info system
+info system
+print "$(x[1013])"
+8.6483035358653452818
+print "$(y[1013])"
+11.99641868059897476
+print "$(z[1013])"
+14.972387225079375028
+info system
+info system
+print "$(vx[1013])"
+0.0016914588018409086254
+print "$(vy[1013])"
+-0.00032768513996230382241
+print "$(vz[1013])"
+-0.0045811206004569169845
+info system
+info system
+print "$(fx[1013])"
+0.65145861783570035985
+print "$(fy[1013])"
+-1.8156438172765563266
+print "$(fz[1013])"
+-3.1559802555412796998
+run 1
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2617    158.20844   -5560.7561   -4967.8111 
+    2618     203.1316   -5748.2575   -4986.9463 
+Loop time of 0.0100191 on 1 procs for 1 steps with 1289 atoms
+
+Performance: 8.624 ns/day, 2.783 hours/ns, 99.810 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.008033   | 0.008033   | 0.008033   |   0.0 | 80.18
+Bond    | 0.00054908 | 0.00054908 | 0.00054908 |   0.0 |  5.48
+Kspace  | 0.001317   | 0.001317   | 0.001317   |   0.0 | 13.15
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.24
+Output  | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 |   0.0 |  0.19
+Modify  | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 |   0.0 |  0.68
+Other   |            | 9.06e-06   |            |       |  0.09
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3449 ave 3449 max 3449 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279250 ave 279250 max 279250 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279250
+Ave neighs/atom = 216.641
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+info system
+info system
+print "$(x[1013])"
+8.6500040857039550701
+print "$(y[1013])"
+11.99606714486749226
+print "$(z[1013])"
+14.967763287549599838
+info system
+info system
+print "$(vx[1013])"
+0.001709398718415049449
+print "$(vy[1013])"
+-0.00037879128721198196622
+print "$(vz[1013])"
+-0.0046637387412391921593
+info system
+info system
+print "$(fx[1013])"
+0.63119789103550916209
+print "$(fy[1013])"
+-2.0744545589921967732
+print "$(fz[1013])"
+-2.9197123112652043631
+run 1
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2618     203.1316   -5748.2575   -4986.9463 
+    2619    346.84361   -6341.1012   -5041.1758 
+Loop time of 0.0100639 on 1 procs for 1 steps with 1289 atoms
+
+Performance: 8.585 ns/day, 2.796 hours/ns, 99.365 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0080631  | 0.0080631  | 0.0080631  |   0.0 | 80.12
+Bond    | 0.00053883 | 0.00053883 | 0.00053883 |   0.0 |  5.35
+Kspace  | 0.0013402  | 0.0013402  | 0.0013402  |   0.0 | 13.32
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.32
+Output  | 1.2159e-05 | 1.2159e-05 | 1.2159e-05 |   0.0 |  0.12
+Modify  | 7.081e-05  | 7.081e-05  | 7.081e-05  |   0.0 |  0.70
+Other   |            | 6.914e-06  |            |       |  0.07
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3451 ave 3451 max 3451 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279253 ave 279253 max 279253 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279253
+Ave neighs/atom = 216.643
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+info system
+info system
+print "$(x[1013])"
+8.6517223471758200048
+print "$(y[1013])"
+11.995661094950243353
+print "$(z[1013])"
+14.963059709745543557
+info system
+info system
+print "$(vx[1013])"
+0.0017257594304584580446
+print "$(vy[1013])"
+-0.00043587140034833304555
+print "$(vz[1013])"
+-0.0047417311809255738991
+info system
+info system
+print "$(fx[1013])"
+0.5261220691231155433
+print "$(fy[1013])"
+-2.2688463230284527938
+print "$(fz[1013])"
+-2.787980143497930996
+run 1
+PPPM initialization ...
+WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)
+  G vector (1/distance) = 0.243816
+  grid = 15 15 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0251739
+  estimated relative force accuracy = 7.58106e-05
+  using double precision FFTs
+  3d grid and FFT values/proc = 6800 2700
+Memory usage per processor = 19.8786 Mbytes
+Step Temp PotEng TotEng 
+    2619    346.84361   -6341.1012   -5041.1758 
+    2620    416.16659   -6561.3861   -5001.6471 
+Loop time of 0.010241 on 1 procs for 1 steps with 1289 atoms
+
+Performance: 8.437 ns/day, 2.845 hours/ns, 97.646 timesteps/s
+99.7% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0082979  | 0.0082979  | 0.0082979  |   0.0 | 81.03
+Bond    | 0.00058699 | 0.00058699 | 0.00058699 |   0.0 |  5.73
+Kspace  | 0.001245   | 0.001245   | 0.001245   |   0.0 | 12.16
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.30
+Output  | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 |   0.0 |  0.16
+Modify  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.55
+Other   |            | 8.106e-06  |            |       |  0.08
+
+Nlocal:    1289 ave 1289 max 1289 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:    3450 ave 3450 max 3450 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    279230 ave 279230 max 279230 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 279230
+Ave neighs/atom = 216.625
+Ave special neighs/atom = 9.0706
+Neighbor list builds = 0
+Dangerous builds = 0
+info system
+info system
+print "$(x[1013])"
+8.6534555978970413292
+print "$(y[1013])"
+11.995195403750875229
+print "$(z[1013])"
+14.958279843508416107
+info system
+info system
+print "$(vx[1013])"
+0.001738727360363537212
+print "$(vy[1013])"
+-0.00049669588035784468898
+print "$(vz[1013])"
+-0.0048172889689908661437
+info system
+info system
+print "$(fx[1013])"
+0.37261660853545242045
+print "$(fy[1013])"
+-2.3580837575961863806
+print "$(fz[1013])"
+-2.7340285975576867905
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+info system
+Total wall time: 0:17:21
diff --git a/moldesign-examples/nbscripts/gen_example_md.py b/moldesign-examples/nbscripts/gen_example_md.py
new file mode 100755
index 0000000..9687b81
--- /dev/null
+++ b/moldesign-examples/nbscripts/gen_example_md.py
@@ -0,0 +1,11 @@
+#!/usr/bin/env python
+import glob
+
+for f in glob.glob('Example*.ipynb'):
+    print '* [%s](%s)' % (f[:-6], f)
+
+print
+
+for f in glob.glob('Tutorial*.ipynb'):
+    print '* [%s](%s)' % (f[:-6], f)
+
diff --git a/moldesign-examples/nbscripts/gen_toc.py b/moldesign-examples/nbscripts/gen_toc.py
new file mode 100755
index 0000000..890eeac
--- /dev/null
+++ b/moldesign-examples/nbscripts/gen_toc.py
@@ -0,0 +1,40 @@
+#!/usr/bin/env python
+
+import sys, os
+from nbformat import v4
+
+def parse_line(line):
+    if not line.startswith('#'):
+        return None
+
+    ilevel = 0
+    for char in line:
+        if char == '#': ilevel += 1
+        else: break
+
+    name = line[ilevel:].strip()
+    return ilevel, name
+
+
+if __name__ == '__main__':
+    with open(sys.argv[1], 'r') as nbfile:
+        nb = v4.reads(nbfile.read())
+
+    print 'Contents\n=======\n---'
+
+    for cell in nb.cells:
+        if cell['cell_type'] == 'markdown':
+            for line in cell['source'].splitlines():
+                header = parse_line(line)
+                if header is None: continue
+
+                ilevel, name = header
+                print '  '*(ilevel-1) + ' - [%s](#%s)'%(name, name.replace(' ','-'))
+
+
+
+
+
+
+
+
diff --git a/moldesign-examples/nbscripts/strip_nb_output.py b/moldesign-examples/nbscripts/strip_nb_output.py
new file mode 100755
index 0000000..8356ce0
--- /dev/null
+++ b/moldesign-examples/nbscripts/strip_nb_output.py
@@ -0,0 +1,40 @@
+#!/usr/bin/env python
+"""strip outputs from an IPython Notebook
+
+Opens a notebook, strips its output, and writes the outputless version to the original file.
+
+Useful mainly as a git pre-commit hook for users who don't want to track output in VCS.
+
+This does mostly the same thing as the `Clear All Output` command in the notebook UI.
+
+Adapted from rom https://gist.github.com/minrk/6176788 to work with
+git filter driver
+FROM https://github.com/cfriedline/ipynb_template/blob/master/nbstripout
+"""
+import sys
+
+from nbformat import v4
+
+
+def strip_output(nb):
+    """strip the outputs from a notebook object"""
+    nb.metadata.pop('widgets', None)
+
+    for cell in nb.cells:
+        if 'outputs' in cell:
+            cell['outputs'] = []
+        if 'execution_count' in cell:
+            cell['execution_count'] = None
+        if 'metadata' in cell:
+            cell['metadata'] = {}
+    return nb
+
+if __name__ == '__main__':
+    nb = v4.reads(sys.stdin.read())
+    nb = strip_output(nb)
+    output = v4.writes(nb)
+    if type(output) == unicode:
+        output = output.encode('utf-8')
+    sys.stdout.write(output)
+
+

From f47049a16d43ac9ee0a71dfd2a875e169347dfdc Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Wed, 1 Feb 2017 13:51:51 -0800
Subject: [PATCH 03/45] Created Dockerfile for LAMMPS

---
 DockerMakefiles/DockerMake.yml    |   3 +-
 DockerMakefiles/LAMMPS.yml        |  44 +-
 moldesign-examples/Untitled.ipynb | 712 +++---------------------------
 3 files changed, 71 insertions(+), 688 deletions(-)

diff --git a/DockerMakefiles/DockerMake.yml b/DockerMakefiles/DockerMake.yml
index bf91764..6f0b275 100644
--- a/DockerMakefiles/DockerMake.yml
+++ b/DockerMakefiles/DockerMake.yml
@@ -10,6 +10,7 @@ _SOURCES_:
   - PySCF.yml
   - PythonTools.yml
   - SymMol.yml
+  - LAMMPS.yml
 
 _ALL_:
   - ambertools
@@ -24,7 +25,7 @@ _ALL_:
   - moldesign_notebook
   - moldesign_minimal
   - lammps
-
+  - parmed
 
 ##################################################
 # Base image definitions
diff --git a/DockerMakefiles/LAMMPS.yml b/DockerMakefiles/LAMMPS.yml
index 75d4b89..2668f4d 100644
--- a/DockerMakefiles/LAMMPS.yml
+++ b/DockerMakefiles/LAMMPS.yml
@@ -4,13 +4,15 @@ lammps_requirements:
     RUN apt-get -y update
     RUN apt-get -y install \
         bc \
+        ssh \
         mpich2 \
         python-dev \
         libz-dev \
         fftw3-dev
 
-    # ENV PYTHONPATH /opt/python:${PYTHONPATH}
-    # ENV LD_LIBRARY_PATH /opt/src:${LD_LIBRARY_PATH}
+    ENV PATH=${PATH}:/usr/lib
+    ENV PYTHONPATH=${PYTHONPATH}:/opt/lammps/python
+    ENV LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/opt/lammps/src
 
 lammps_build:
  requires:
@@ -18,39 +20,22 @@ lammps_build:
   - lammps_requirements
  description: Build image for LAMMPS. Based on https://github.com/malramsay64/lammps-docker/blob/master/Dockerfile
  build: |
-    #RUN wget -P /tmp https://packages.openkim.org/rpm/centos/openkim-centos-rhel-repo-1-2.noarch.rpm && \
-        #rpm -i /tmp/openkim-centos-rhel-repo-1-2.noarch.rpm && \
-        #rm /tmp/openkim-centos-rhel-repo-1-2.noarch.rpm && \
-        #yum update && \
-        #yum -y install kim-api
 
-    #RUN wget -P /tmp http://math.lbl.gov/voro++/download/dir/voro++-0.4.6.tar.gz && \
-        #cd /tmp && \
-        #tar xvzf voro++-0.4.6.tar.gz && \
-        #cd voro++-0.4.6 && \
-        #make && make install && \
-        #rm -rf /tmp/voro*
-
-    RUN git clone https://github.com/lammps/lammps.git /opt/lammps 
-    
-    RUN cd /opt/lammps
-    RUN git fetch && \
+    RUN git clone https://github.com/lammps/lammps.git /opt/lammps && \
+        cd /opt/lammps && \
+        git fetch && \
         git checkout stable
-    RUN cd opt/lammps/src 
-
-    # RUN export PYTHONPATH=${PYTHONPATH}:/opt/python && \
-    #     export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/opt/src
-
-    ENV PYTHONPATH /opt/lammps/python:${PYTHONPATH}
-    ENV LD_LIBRARY_PATH /opt/lammps/src:${LD_LIBRARY_PATH}
 
-    RUN cd /opt/lammps/src
+    RUN cd /opt/lammps/src && \
+        make yes-ASPHERE yes-BODY yes-CLASS2 yes-COLLOID yes-COMPRESS yes-CORESHELL yes-DIPOLE yes-GRANULAR yes-KSPACE yes-MANYBODY && \
+        make yes-MC yes-MOLECULE yes-OPT yes-PERI yes-PERI yes-PYTHON yes-REPLICA yes-RIGID yes-SHOCK yes-SNAP yes-SRD
 
-    RUN make yes-ASPHERE yes-BODY yes-CLASS2 yes-COLLOID yes-COMPRESS yes-CORESHELL yes-DIPOLE yes-GRANULAR yes-KSPACE yes-MANYBODY
-    RUN make yes-MC yes-MOLECULE yes-OPT yes-PERI yes-PERI yes-PYTHON yes-REPLICA yes-RIGID yes-SHOCK yes-SNAP yes-SRD
+    # RUN cd /opt/lammps/src && \
+    #     make serial mode=shlib -j4
 
     RUN cd /opt/lammps/src && \
-        make mpi mode=shlib -j4
+        make mpi mode=shlib -j4 MPI_INC="-DMPICH_SKIP_MPICXX -I/usr/include/mpich" MPI_LIB="-Wl,-rpath,/usr/lib/mpich/lib -L/usr/lib/mpich/lib -lmpl -lmpich"
+
 
 lammps:
   description: Deployable LAMMPS image
@@ -61,4 +46,5 @@ lammps:
   copy_from:
     lammps_build:
       /usr/local/lib/python2.7/dist-packages: /usr/local/lib/python2.7/
+      /usr/lib: /usr
       /opt/lammps: /opt
diff --git a/moldesign-examples/Untitled.ipynb b/moldesign-examples/Untitled.ipynb
index b05aa96..3ba83c2 100644
--- a/moldesign-examples/Untitled.ipynb
+++ b/moldesign-examples/Untitled.ipynb
@@ -2,22 +2,11 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "OpenMM could not be imported; using remote docker container\n",
-      "PDBFixer could not be imported; using remote docker container\n",
-      "PySCF not installed; using remote docker container\n",
-      "Reading configuration from /Users/t_leeday/.moldesign/moldesign.yml\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "import moldesign as mdt\n",
     "import moldesign.units as u"
@@ -25,18 +14,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "mdt.configure()"
+    "#mdt.configure()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -47,43 +36,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "data": {
-      "text/markdown": [
-       "### Molecule: \"1yu8\" (600 atoms)\n",
-       "\n",
-       "HIGH-RESOLUTION CRYSTAL STRUCTURES OF VILLIN HEADPIECE AND MUTANTS WITH REDUCED F-ACTIN BINDING ACTIVITY.\n",
-       "\n",
-       "**Mass**: 8150.00 amu\n",
-       "\n",
-       "**Formula**: C325N85O189S1\n",
-       "\n",
-       "**Charge**: 0.0 elementary_charge\n",
-       "\n",
-       "### Residues\n",
-       "\n",
-       "| chain | protein | dna | rna | unknown | water | solvent |\n",
-       "|-|-|-|-|-|-|-|-|\n",
-       "| X | 64 |  |  |  | 92 |  ||\n",
-       "\n",
-       "### Biopolymer chains\n",
-       "\n",
-       "**X**: PTKLETFPLDVLVNTAAEDLPRGVDPSAKENHLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF"
-      ],
-      "text/plain": [
-       "<1yu8 (Molecule), 600 atoms>"
-      ]
-     },
-     "execution_count": 4,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "molecule\n",
     "#molecule = mdt.Molecule([res for res in molecule.residues if res.type == 'protein'])"
@@ -91,28 +48,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "data": {
-      "text/html": [
-       "fs"
-      ],
-      "text/latex": [
-       "$fs$"
-      ],
-      "text/plain": [
-       ""
-      ]
-     },
-     "execution_count": 5,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "molecule.draw()\n",
     "#len(molecule.atoms)\n",
@@ -121,7 +61,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -132,66 +72,22 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Connecting to docker host at unix://var/run/docker.sock... ERROR\n",
-      "\n",
-      "WARNING: Failed to connect to a computational engine - MDT won't be able to run anything outside of Python.\n",
-      "\n",
-      "You can fix this either:\n",
-      "  1) interactively, in a notebook, by running `moldesign.configure()`, or,\n",
-      "  2) by modifying the configuration dictionary `moldesign.compute.config`, then\n",
-      "     running `moldesign.compute.reset_compute_engine()` to try again.\n"
-     ]
-    },
-    {
-     "ename": "AttributeError",
-     "evalue": "'module' object has no attribute 'Client'",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mAttributeError\u001b[0m                            Traceback (most recent call last)",
-      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mmdmol\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0massign_forcefield\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmolecule\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/interfaces/ambertools.py\u001b[0m in \u001b[0;36massign_forcefield\u001b[0;34m(mol, **kwargs)\u001b[0m\n\u001b[1;32m    270\u001b[0m     \u001b[0mclean_molecule\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0m_prep_for_tleap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mmol\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    271\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 272\u001b[0;31m     \u001b[0mjob\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mrun_tleap\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mclean_molecule\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    273\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    274\u001b[0m     \u001b[0;32mif\u001b[0m \u001b[0;34m'output.inpcrd'\u001b[0m \u001b[0;32min\u001b[0m \u001b[0mjob\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_output\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/interfaces/ambertools.py\u001b[0m in \u001b[0;36mrun_tleap\u001b[0;34m(mol, forcefields, parameters, **kwargs)\u001b[0m\n\u001b[1;32m    262\u001b[0m                     name=\"tleap, %s\" % mol.name)\n\u001b[1;32m    263\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 264\u001b[0;31m     \u001b[0;32mreturn\u001b[0m \u001b[0mcompute\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mrun_job\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mjob\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwargs\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    265\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    266\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/compute/compute.pyc\u001b[0m in \u001b[0;36mrun_job\u001b[0;34m(job, engine, image, wait, jobname, display, _return_result)\u001b[0m\n\u001b[1;32m     92\u001b[0m     \"\"\"\n\u001b[1;32m     93\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 94\u001b[0;31m     \u001b[0mengine\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mutils\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mif_not_none\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mengine\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmdt\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcompute\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mget_engine\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     95\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     96\u001b[0m     \u001b[0;32mif\u001b[0m \u001b[0mengine\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/compute/configuration.pyc\u001b[0m in \u001b[0;36mget_engine\u001b[0;34m()\u001b[0m\n\u001b[1;32m    133\u001b[0m     \u001b[0;32mif\u001b[0m \u001b[0mcompute\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdefault_engine\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    134\u001b[0m         \u001b[0;32mtry\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 135\u001b[0;31m             \u001b[0mreset_compute_engine\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    136\u001b[0m         \u001b[0;32mexcept\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    137\u001b[0m             \u001b[0;32mprint\u001b[0m \u001b[0mCOMPUTE_CONNECTION_WARNING\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/Users/t_leeday/Documents/autodesk/molecular-design-toolkit/moldesign/compute/configuration.pyc\u001b[0m in \u001b[0;36mreset_compute_engine\u001b[0;34m()\u001b[0m\n\u001b[1;32m    183\u001b[0m     \u001b[0;32melif\u001b[0m \u001b[0mconfig\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mengine_type\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0;34m'docker'\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    184\u001b[0m         \u001b[0;32mwith\u001b[0m \u001b[0mutils\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mtextnotify\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'Connecting to docker host at %s'\u001b[0m \u001b[0;34m%\u001b[0m \u001b[0mconfig\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdefault_docker_host\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 185\u001b[0;31m             \u001b[0mcompute\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdefault_engine\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mengines\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mDocker\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mconfig\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mdefault_docker_host\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    186\u001b[0m         \u001b[0m_connect_docker_registry\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    187\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;32m/usr/local/lib/python2.7/site-packages/pyccc/engines/dockerengine.pyc\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, client, workingdir)\u001b[0m\n\u001b[1;32m     34\u001b[0m         \"\"\"\n\u001b[1;32m     35\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0misinstance\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mclient\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mbasestring\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m---> 36\u001b[0;31m             \u001b[0mclient\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mdocker\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mClient\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mclient\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m     37\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m     38\u001b[0m         \u001b[0;32mif\u001b[0m \u001b[0mclient\u001b[0m \u001b[0;32mis\u001b[0m \u001b[0mNone\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;31mAttributeError\u001b[0m: 'module' object has no attribute 'Client'"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
-    "mdmol = mdt.assign_forcefield(molecule)\n"
+    "mdmol = mdt.assign_forcefield(molecule)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "ename": "NameError",
-     "evalue": "name 'mdmol' is not defined",
-     "output_type": "error",
-     "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mNameError\u001b[0m                                 Traceback (most recent call last)",
-      "\u001b[0;32m\u001b[0m in \u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mmdmol\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mff\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mamber_params\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mprmtop\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mput\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'/tmp/tmp.prmtop'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m      2\u001b[0m \u001b[0mparmedmol\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmed\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mload_file\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m'/tmp/tmp.prmtop'\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
-      "\u001b[0;31mNameError\u001b[0m: name 'mdmol' is not defined"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "mdmol.ff.amber_params.prmtop.put('/tmp/tmp.prmtop')\n",
     "parmedmol = med.load_file('/tmp/tmp.prmtop')"
@@ -199,187 +95,15 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
    "outputs": [],
    "source": [
-    "#mdmol.draw()"
+    "# mdmol.draw()"
    ]
   },
-  {
-   "cell_type": "code",
-   "execution_count": 10,
-   "metadata": {
-    "collapsed": false
-   },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
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-     ]
-    }
-   ],
-   "source": []
-  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -391,7 +115,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -611,7 +335,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -622,7 +346,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -669,7 +393,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -680,19 +404,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "lmp = lammps()\n",
     "L = PyLammps(ptr=lmp)"
@@ -700,7 +416,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -711,22 +427,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Before Evaluation\n",
-      "(8.877, 11.103, 14.169)\n",
-      "(0.0, 0.0, 0.0)\n",
-      "(8.487983166e-314, 8.487983166e-314, 8.487983166e-314)\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "print \"Before Evaluation\"\n",
     "print L.atoms[1012].position\n",
@@ -736,19 +441,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "-4179.44402414\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "calculateEnergy(1.0, 10)\n",
     "L.run(1000)\n",
@@ -757,19 +454,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 19,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "1289\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "print L.atoms.natoms\n",
     "#for i in range(0, L.atoms.natoms):\n",
@@ -778,22 +467,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "After Evaluation\n",
-      "(8.877, 11.103, 14.169)\n",
-      "(0.0, 0.0, 0.0)\n",
-      "(-7.6358182133318175, -7.891001958914227, 45.069846815993344)\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "print \"After Evaluation\"\n",
     "print L.atoms[1012].position\n",
@@ -803,19 +481,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "del L\n",
     "del lmp\n",
@@ -826,7 +496,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -837,22 +507,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 23,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "Before Simulation\n",
-      "(8.877, 11.103, 14.169)\n",
-      "(0.0, 0.0, 0.0)\n",
-      "(0.0, 0.0, 0.0)\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "print \"Before Simulation\"\n",
     "print L.atoms[1012].position\n",
@@ -862,7 +521,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 24,
+   "execution_count": null,
    "metadata": {
     "collapsed": true
    },
@@ -873,7 +532,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": null,
    "metadata": {
     "collapsed": true
    },
@@ -885,116 +544,22 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "[u'PPPM initialization ...',\n",
-       " u'WARNING: System is not charge neutral, net charge = -2 (../kspace.cpp:298)',\n",
-       " u'WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)',\n",
-       " u'  G vector (1/distance) = 0.243816',\n",
-       " u'  grid = 15 15 12',\n",
-       " u'  stencil order = 5',\n",
-       " u'  estimated absolute RMS force accuracy = 0.0251739',\n",
-       " u'  estimated relative force accuracy = 7.58106e-05',\n",
-       " u'  using double precision FFTs',\n",
-       " u'  3d grid and FFT values/proc = 6800 2700',\n",
-       " u'Neighbor list info ...',\n",
-       " u'  1 neighbor list requests',\n",
-       " u'  update every 1 steps, delay 10 steps, check yes',\n",
-       " u'  max neighbors/atom: 2000, page size: 100000',\n",
-       " u'  master list distance cutoff = 12',\n",
-       " u'  ghost atom cutoff = 12',\n",
-       " u'  binsize = 6, bins = 7 6 6',\n",
-       " u'Setting up Verlet run ...',\n",
-       " u'  Unit style    : real',\n",
-       " u'  Current step  : 0',\n",
-       " u'  Time step     : 1',\n",
-       " u'Memory usage per processor = 19.8786 Mbytes',\n",
-       " u'Step Temp PotEng TotEng ',\n",
-       " u'       0            0   -4179.4486   -4179.4486 ',\n",
-       " u'      10    144.04034   -4719.4291   -4179.5844 ',\n",
-       " u'      20    277.46019   -5205.5623    -4165.677 ',\n",
-       " u'      30    318.82877   -5344.9672   -4150.0378 ',\n",
-       " u'      40    299.26578   -5262.1432   -4140.5334 ',\n",
-       " u'      50    282.67358   -5193.8539   -4134.4296 ',\n",
-       " u'      60    281.08847   -5181.8761   -4128.3925 ',\n",
-       " u'      70    290.65138    -5211.586   -4122.2619 ',\n",
-       " u'      80    298.87635   -5236.4983    -4116.348 ',\n",
-       " u'      90    297.86912   -5226.2928   -4109.9175 ',\n",
-       " u'     100    302.43081    -5238.005   -4104.5331 ',\n",
-       " u'     110    317.75694   -5290.1682   -4099.2559 ',\n",
-       " u'     120    313.02883   -5268.8831   -4095.6912 ',\n",
-       " u'     130    296.83795   -5204.5817   -4092.0711 ',\n",
-       " u'     140    313.75478   -5266.4548   -4090.5421 ',\n",
-       " u'     150    322.05824   -5295.3643   -4088.3312 ',\n",
-       " u'     160    323.17313   -5299.7748   -4088.5633 ',\n",
-       " u'     170    317.07656   -5278.2833    -4089.921 ',\n",
-       " u'     180    320.49039   -5294.5648   -4093.4079 ',\n",
-       " u'     190    316.16636   -5283.0967   -4098.1457 ',\n",
-       " u'     200    306.23636   -5251.6167   -4103.8821 ',\n",
-       " u'Loop time of 1.55971 on 1 procs for 200 steps with 1289 atoms',\n",
-       " u'',\n",
-       " u'Performance: 11.079 ns/day, 2.166 hours/ns, 128.229 timesteps/s',\n",
-       " u'98.5% CPU use with 1 MPI tasks x no OpenMP threads',\n",
-       " u'',\n",
-       " u'MPI task timing breakdown:',\n",
-       " u'Section |  min time  |  avg time  |  max time  |%varavg| %total',\n",
-       " u'---------------------------------------------------------------',\n",
-       " u'Pair    | 1.0672     | 1.0672     | 1.0672     |   0.0 | 68.42',\n",
-       " u'Bond    | 0.093294   | 0.093294   | 0.093294   |   0.0 |  5.98',\n",
-       " u'Kspace  | 0.25184    | 0.25184    | 0.25184    |   0.0 | 16.15',\n",
-       " u'Neigh   | 0.12876    | 0.12876    | 0.12876    |   0.0 |  8.26',\n",
-       " u'Comm    | 0.0058558  | 0.0058558  | 0.0058558  |   0.0 |  0.38',\n",
-       " u'Output  | 0.00032544 | 0.00032544 | 0.00032544 |   0.0 |  0.02',\n",
-       " u'Modify  | 0.011181   | 0.011181   | 0.011181   |   0.0 |  0.72',\n",
-       " u'Other   |            | 0.001282   |            |       |  0.08',\n",
-       " u'',\n",
-       " u'Nlocal:    1289 ave 1289 max 1289 min',\n",
-       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
-       " u'Nghost:    3661 ave 3661 max 3661 min',\n",
-       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
-       " u'Neighs:    271246 ave 271246 max 271246 min',\n",
-       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
-       " u'',\n",
-       " u'Total # of neighbors = 271246',\n",
-       " u'Ave neighs/atom = 210.431',\n",
-       " u'Ave special neighs/atom = 9.0706',\n",
-       " u'Neighbor list builds = 19',\n",
-       " u'Dangerous builds = 18']"
-      ]
-     },
-     "execution_count": 26,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "L.run(200)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "After Simulation\n",
-      "(9.19494075859492, 11.451470715040097, 15.346603769920547)\n",
-      "(-0.00397251412118858, -0.0015766077350572762, -0.010748494668691991)\n",
-      "(0.9883842516969316, -14.583172882856926, 8.907208281244325)\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "print \"After Simulation\"\n",
     "print L.atoms[1012].position\n",
@@ -1004,28 +569,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 28,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "(7.788610126744418, 10.530872852534074, 14.642204100255647)\n",
-      "(-0.007559879676876478, -0.001795016071579182, 0.0026680477474389707)\n",
-      "(-2.1826713735872714, 14.545634070314566, 3.0004310601325535)\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "#"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 29,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
@@ -1045,58 +600,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 30,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "After Simulation\n",
-      "(7.457580848092356, 10.69993265047156, 14.956169430314278)\n",
-      "(0.005556983376549892, 0.0018551796995334708, -3.141111672232247e-05)\n",
-      "(2.191356380785142, -6.627433362346804, -1.5312295043057897)\n",
-      "After Simulation\n",
-      "(7.721168668859181, 10.97800544000138, 14.947162795601557)\n",
-      "(0.0006144565146105085, -4.639190940648405e-05, -0.0008430402012587128)\n",
-      "(2.8094228602161753, 1.7414929341973215, -7.386455313419221)\n",
-      "After Simulation\n",
-      "(7.869852491935284, 10.936239989486067, 14.811540042196986)\n",
-      "(0.00012977984968271205, -0.000522515180828844, 0.0009188572408656176)\n",
-      "(3.761312657263911, -1.0842196733355531, -1.9149606833162571)\n",
-      "After Simulation\n",
-      "(7.871100018519319, 10.926784103576775, 14.82326176218348)\n",
-      "(-0.0005161291641022777, 0.00010222442986587411, 9.83790687218567e-05)\n",
-      "(-0.15044681444352428, 0.09599551605240592, -1.8462554568758622)\n",
-      "After Simulation\n",
-      "(7.893233854832725, 10.901471274266948, 14.664484256308727)\n",
-      "(-0.00045665182134537233, -4.522541275381013e-07, -0.0007110559481191951)\n",
-      "(0.3873709465761824, 1.0496916335272921, 0.03753715335077095)\n",
-      "After Simulation\n",
-      "(7.659706383399197, 10.82609668462374, 14.66494383279896)\n",
-      "(-0.0017828966385971586, 0.0005372952747660677, -0.0008802644116878694)\n",
-      "(2.6263101900823207, 1.9773883452322316, -2.224350165914367)\n",
-      "After Simulation\n",
-      "(7.679960925183242, 11.032013608152445, 14.564412183505484)\n",
-      "(-0.001600907431942688, 0.002863988853203262, 0.0018766260093368353)\n",
-      "(-2.2620887884508534, 0.4981738184380572, -0.22103732803291248)\n",
-      "After Simulation\n",
-      "(7.3549016415348865, 11.364201543745892, 15.13884622112064)\n",
-      "(7.810602656848518e-05, -0.001970460449415148, 0.0007093108733259874)\n",
-      "(2.5375927303140293, -1.8568370203876319, -1.7643931655408385)\n",
-      "After Simulation\n",
-      "(7.806215118827603, 11.785558611000063, 15.257753446058581)\n",
-      "(0.0026160308297707357, 0.0024800515516804926, 0.0007616157708764161)\n",
-      "(-1.6087246109602935, -7.023016284829172, 2.0832534886135883)\n",
-      "After Simulation\n",
-      "(8.130492069706087, 11.865443319894693, 15.015360437176588)\n",
-      "(7.39536947966148e-05, 0.0008666063289726587, 0.00024432159070209274)\n",
-      "(1.3482367096400893, 1.741609010822404, 1.3943925475825099)\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "for j in range(0, 10):\n",
     "    L.run(200)\n",
@@ -1109,125 +617,22 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 31,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "[u'PPPM initialization ...',\n",
-       " u'WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:317)',\n",
-       " u'  G vector (1/distance) = 0.243816',\n",
-       " u'  grid = 15 15 12',\n",
-       " u'  stencil order = 5',\n",
-       " u'  estimated absolute RMS force accuracy = 0.0251739',\n",
-       " u'  estimated relative force accuracy = 7.58106e-05',\n",
-       " u'  using double precision FFTs',\n",
-       " u'  3d grid and FFT values/proc = 6800 2700',\n",
-       " u'Setting up Verlet run ...',\n",
-       " u'  Unit style    : real',\n",
-       " u'  Current step  : 2400',\n",
-       " u'  Time step     : 1',\n",
-       " u'Memory usage per processor = 19.8786 Mbytes',\n",
-       " u'Step Temp PotEng TotEng ',\n",
-       " u'    2400      348.907   -6404.9213   -5097.2626 ',\n",
-       " u'    2410    391.39516   -6552.3865   -5085.4876 ',\n",
-       " u'Loop time of 0.081291 on 1 procs for 10 steps with 1289 atoms',\n",
-       " u'',\n",
-       " u'Performance: 10.628 ns/day, 2.258 hours/ns, 123.015 timesteps/s',\n",
-       " u'99.2% CPU use with 1 MPI tasks x no OpenMP threads',\n",
-       " u'',\n",
-       " u'MPI task timing breakdown:',\n",
-       " u'Section |  min time  |  avg time  |  max time  |%varavg| %total',\n",
-       " u'---------------------------------------------------------------',\n",
-       " u'Pair    | 0.056479   | 0.056479   | 0.056479   |   0.0 | 69.48',\n",
-       " u'Bond    | 0.004709   | 0.004709   | 0.004709   |   0.0 |  5.79',\n",
-       " u'Kspace  | 0.012438   | 0.012438   | 0.012438   |   0.0 | 15.30',\n",
-       " u'Neigh   | 0.0067708  | 0.0067708  | 0.0067708  |   0.0 |  8.33',\n",
-       " u'Comm    | 0.00026226 | 0.00026226 | 0.00026226 |   0.0 |  0.32',\n",
-       " u'Output  | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 |   0.0 |  0.02',\n",
-       " u'Modify  | 0.0005517  | 0.0005517  | 0.0005517  |   0.0 |  0.68',\n",
-       " u'Other   |            | 6.437e-05  |            |       |  0.08',\n",
-       " u'',\n",
-       " u'Nlocal:    1289 ave 1289 max 1289 min',\n",
-       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
-       " u'Nghost:    3480 ave 3480 max 3480 min',\n",
-       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
-       " u'Neighs:    278083 ave 278083 max 278083 min',\n",
-       " u'Histogram: 1 0 0 0 0 0 0 0 0 0',\n",
-       " u'',\n",
-       " u'Total # of neighbors = 278083',\n",
-       " u'Ave neighs/atom = 215.735',\n",
-       " u'Ave special neighs/atom = 9.0706',\n",
-       " u'Neighbor list builds = 1',\n",
-       " u'Dangerous builds = 1']"
-      ]
-     },
-     "execution_count": 31,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "L.run(10)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 34,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "After Simulation\n",
-      "(8.6383729709806, 11.997737928448526, 14.997921995573893)\n",
-      "(0.0016438358961545381, -0.00013722269212715254, -0.00384629634136644)\n",
-      "(-0.19733122030875017, -0.9099831571712238, -6.018102449696341)\n",
-      "After Simulation\n",
-      "(8.640014771306522, 11.997588762270365, 14.993995738422633)\n",
-      "(0.0016416456888421202, -0.00016147075696782386, -0.004001437557920804)\n",
-      "(-0.05470652367141737, -0.9368591754884609, -5.645418413058776)\n",
-      "After Simulation\n",
-      "(8.64165627814647, 11.99741498538168, 14.989919081975053)\n",
-      "(0.001643390994006622, -0.00018684691407759506, -0.0041452705933842215)\n",
-      "(0.09952048904172772, -0.9945506178215493, -5.135279988380687)\n",
-      "After Simulation\n",
-      "(8.643301550038975, 11.997215068812354, 14.985705205447646)\n",
-      "(0.0016493852658386338, -0.00021456246321972919, -0.004274999485737021)\n",
-      "(0.2708260405446806, -1.1144506707521866, -4.561343737586456)\n",
-      "After Simulation\n",
-      "(8.644955033827605, 11.996985862387092, 14.981369121494316)\n",
-      "(0.001659805378445211, -0.00024627583565876133, -0.004389828051340082)\n",
-      "(0.4416686062160706, -1.2992950100777236, -3.999847162370122)\n",
-      "After Simulation\n",
-      "(8.64662114803947, 11.996722519033783, 14.976925583082883)\n",
-      "(0.0016742495006905245, -0.0002835906369035152, -0.0044909441351611)\n",
-      "(0.5814064375444261, -1.5416393399061943, -3.5162487557792907)\n",
-      "After Simulation\n",
-      "(8.648303535865345, 11.996418680598975, 14.972387225079375)\n",
-      "(0.0016914588018409086, -0.0003276851399623038, -0.004581120600456917)\n",
-      "(0.6514586178357004, -1.8156438172765563, -3.1559802555412797)\n",
-      "After Simulation\n",
-      "(8.650004085703955, 11.996067144867492, 14.9677632875496)\n",
-      "(0.0017093987184150494, -0.00037879128721198197, -0.004663738741239192)\n",
-      "(0.6311978910355092, -2.0744545589921968, -2.9197123112652044)\n",
-      "After Simulation\n",
-      "(8.65172234717582, 11.995661094950243, 14.963059709745544)\n",
-      "(0.001725759430458458, -0.00043587140034833305, -0.004741731180925574)\n",
-      "(0.5261220691231155, -2.268846323028453, -2.787980143497931)\n",
-      "After Simulation\n",
-      "(8.653455597897041, 11.995195403750875, 14.958279843508416)\n",
-      "(0.0017387273603635372, -0.0004966958803578447, -0.004817288968990866)\n",
-      "(0.3726166085354524, -2.3580837575961864, -2.734028597557687)\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "for j in range(0, 10):\n",
     "    L.run(1)\n",
@@ -1239,20 +644,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 39,
+   "execution_count": null,
    "metadata": {
     "collapsed": false
    },
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "1289\n",
-      "1289\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "print L.atoms.natoms\n",
     "i = 0\n",

From a4becebe96beb9f385a705e7e5c46a17775d6586 Mon Sep 17 00:00:00 2001
From: dane1122 
Date: Wed, 1 Feb 2017 15:38:30 -0800
Subject: [PATCH 04/45] added exmaples folder to test LAMMPS integration

---
 .../.building/Dexter_alkane.ipynb             |  1130 ++
 .../.building/Guided tour.ipynb               |   378 +
 moldesign-examples/.building/Header.ipynb     |    68 +
 moldesign-examples/.building/Parallel.ipynb   |   117 +
 .../.building/The harmonic oscillator.ipynb   |   303 +
 .../.building/Units and gravity.ipynb         |   250 +
 moldesign-examples/.building/buckyball.ipynb  |    95 +
 moldesign-examples/                   | 10669 ++++++++++++++++
 moldesign-examples/Untitled.ipynb             |   951 ++
 moldesign-examples/Untitled1.ipynb            |    60 +
 moldesign-examples/Untitled2.ipynb            |   118 +
 moldesign-examples/Untitled3.ipynb            |   225 +
 moldesign-examples/Untitled4.ipynb            |   105 +
 moldesign-examples/Untitled5.ipynb            |   175 +
 moldesign-examples/Untitled6.ipynb            |   148 +
 moldesign-examples/data/1bna.pdb              |   961 ++
 moldesign-examples/data/3AID.pdb              |  2354 ++++
 moldesign-examples/data/bipyridine.sdf        |    47 +
 moldesign-examples/data/buckyball.pdb         |    63 +
 moldesign-examples/data/butane.xyz            |    16 +
 moldesign-examples/data/nuc.inpcrd            |   769 ++
 moldesign-examples/data/nuc.pdb               |  3073 +++++
 moldesign-examples/data/nuc.prmtop            |  7904 ++++++++++++
 moldesign-examples/data/octane.xyz            |    28 +
 moldesign-examples/data/solar.csv             |    15 +
 moldesign-examples/img/Header.png             |   Bin 0 -> 1158211 bytes
 moldesign-examples/img/Molecules.png          |   Bin 0 -> 123499 bytes
 moldesign-examples/img/Top.png                |   Bin 0 -> 28470 bytes
 moldesign-examples/img/butadiene_orbs.png     |   Bin 0 -> 285827 bytes
 moldesign-examples/img/dna.png                |   Bin 0 -> 399567 bytes
 moldesign-examples/img/holliday.png           |   Bin 0 -> 341414 bytes
 moldesign-examples/img/protease.png           |   Bin 0 -> 582496 bytes
 moldesign-examples/log.lammps                 |   127 +
 .../nbscripts/gen_example_md.py               |    11 +
 moldesign-examples/nbscripts/gen_toc.py       |    40 +
 .../nbscripts/strip_nb_output.py              |    40 +
 36 files changed, 30240 insertions(+)
 create mode 100644 moldesign-examples/.building/Dexter_alkane.ipynb
 create mode 100644 moldesign-examples/.building/Guided tour.ipynb
 create mode 100644 moldesign-examples/.building/Header.ipynb
 create mode 100644 moldesign-examples/.building/Parallel.ipynb
 create mode 100644 moldesign-examples/.building/The harmonic oscillator.ipynb
 create mode 100644 moldesign-examples/.building/Units and gravity.ipynb
 create mode 100644 moldesign-examples/.building/buckyball.ipynb
 create mode 100644 moldesign-examples/
 create mode 100644 moldesign-examples/Untitled.ipynb
 create mode 100644 moldesign-examples/Untitled1.ipynb
 create mode 100644 moldesign-examples/Untitled2.ipynb
 create mode 100644 moldesign-examples/Untitled3.ipynb
 create mode 100644 moldesign-examples/Untitled4.ipynb
 create mode 100644 moldesign-examples/Untitled5.ipynb
 create mode 100644 moldesign-examples/Untitled6.ipynb
 create mode 100644 moldesign-examples/data/1bna.pdb
 create mode 100644 moldesign-examples/data/3AID.pdb
 create mode 100644 moldesign-examples/data/bipyridine.sdf
 create mode 100644 moldesign-examples/data/buckyball.pdb
 create mode 100644 moldesign-examples/data/butane.xyz
 create mode 100644 moldesign-examples/data/nuc.inpcrd
 create mode 100644 moldesign-examples/data/nuc.pdb
 create mode 100644 moldesign-examples/data/nuc.prmtop
 create mode 100644 moldesign-examples/data/octane.xyz
 create mode 100755 moldesign-examples/data/solar.csv
 create mode 100644 moldesign-examples/img/Header.png
 create mode 100644 moldesign-examples/img/Molecules.png
 create mode 100644 moldesign-examples/img/Top.png
 create mode 100644 moldesign-examples/img/butadiene_orbs.png
 create mode 100644 moldesign-examples/img/dna.png
 create mode 100644 moldesign-examples/img/holliday.png
 create mode 100644 moldesign-examples/img/protease.png
 create mode 100644 moldesign-examples/log.lammps
 create mode 100755 moldesign-examples/nbscripts/gen_example_md.py
 create mode 100755 moldesign-examples/nbscripts/gen_toc.py
 create mode 100755 moldesign-examples/nbscripts/strip_nb_output.py

diff --git a/moldesign-examples/.building/Dexter_alkane.ipynb b/moldesign-examples/.building/Dexter_alkane.ipynb
new file mode 100644
index 0000000..e4b11ba
--- /dev/null
+++ b/moldesign-examples/.building/Dexter_alkane.ipynb
@@ -0,0 +1,1130 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "scrolled": false,
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "%pylab inline\n",
+    "import sys\n",
+    "from scipy.linalg import eigh\n",
+    "import moldesign as mdt\n",
+    "from moldesign import units as u\n",
+    "from moldesign.interfaces import nbo_interface\n",
+    "from itertools import product"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "MOLNAME = 'conjugated_5'\n",
+    "QMMODEL = mdt.models.RHF(basis='6-31g')"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "urth": {
+     "dashboard": {
+      "layout": {
+       "col": 0,
+       "height": 4,
+       "row": 0,
+       "width": 12
+      }
+     }
+    }
+   },
+   "source": [
+    "# Pathway analysis for triplet exciton transfer\n",
+    " 1. [Build the molecule](#Build)\n",
+    " 1. [Optimize the structure](#Minimize)\n",
+    " 1. [Set up analysis](#Setting-up-the-data-analysis)\n",
+    " 1. [Calculate the coupling](#Running-the-analysis)\n",
+    " 1. [Analyze the coupling pathways](#Coupling-pathway-analysis)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "urth": {
+     "dashboard": {
+      "layout": {
+       "col": 0,
+       "height": 3,
+       "row": 4,
+       "width": 12
+      }
+     }
+    }
+   },
+   "source": [
+    "# Build\n",
+    "First, we build a symmetric molecule."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {
+      "layout": {
+       "col": 0,
+       "height": 4,
+       "row": 7,
+       "width": 12
+      }
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "mol = mdt.from_smiles('C=CC#CC#CC#CC#CC=C')\n",
+    "mdt.ui.GeometryBuilder(mol)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "bb.symmetry.Symmetrizer(mol)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "mol.write(filename='dexterMols/%s.sdf' % MOLNAME) # TODO: shouldn't need keyword name\n",
+    "print 'wrote to ','dexterMols/%s.sdf'%MOLNAME"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "source": [
+    "# Minimize\n",
+    "Next, we do a small - not necessarily converged - minimization to remove any energetic impossibilities.\n",
+    "\n",
+    "TODO: use steepest descent for forces > 1 eV/Å; bfgs otherwise\n",
+    "TODO: output tables not text\n",
+    "TODO: visualize while running"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {}
+    }
+   },
+   "outputs": [],
+   "source": [
+    "mol = bb.read('dexterMols/%s.sdf' % MOLNAME, format='sdf')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {}
+    }
+   },
+   "outputs": [],
+   "source": [
+    "mol.set_energy_model(QMMODEL)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "scrolled": true,
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "outputs": [],
+   "source": [
+    "traj = mol.minimize(method='gradient descent', nsteps=40, frame_interval=1)\n",
+    "t2 = mol.minimize(method='bfgs', nsteps=60, frame_interval=2)  # TODO: monospace log fonts"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "t2.draw_orbitals()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false
+   },
+   "outputs": [],
+   "source": [
+    "bb.symmetry.Symmetrizer(mol)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {}
+    }
+   },
+   "outputs": [],
+   "source": [
+    "print 'Wrote dexterMols/%s_minimized.sdf' % MOLNAME\n",
+    "mol.write(filename='dexterMols/%s_minimized.sdf' % MOLNAME) # TODO: shouldn't need keyword \"filename\""
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "source": [
+    "# Setting up the data analysis\n",
+    "Next, we set up some involved analysis functions for the orbitals. This requires diving deeply into the results of the electronic structure."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "collapsed": false,
+    "urth": {
+     "dashboard": {}
+    }
+   },
+   "outputs": [],
+   "source": [
+    "def get_valence_orbs(nboset):\n",
+    "    \"\"\"Gives a truncated set of NBO orbitals with only bonding\n",
+    "    and anti-bonding orbitals on heavy atoms\n",
+    "    \"\"\"\n",
+    "    val_orbs = []\n",
+    "    for orb in nboset:\n",
+    "        if orb.nbotype in ('core','rydberg'): continue            \n",
+    "        isH = False\n",
+    "        for atom in orb.atoms:\n",
+    "            if atom.elem == 'H':\n",
+    "                isH = True\n",
+    "                break\n",
+    "        if isH: continue\n",
+    "            \n",
+    "        val_orbs.append(orb)\n",
+    "        \n",
+    "    valence = bb.orbitals.MolecularOrbitals(val_orbs,wfn=nboset.wfn,\n",
+    "                                                orbtype=nboset.orbtype+'_valence')\n",
+    "    return valence"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {
+    "urth": {
+     "dashboard": {
+      "hidden": true
+     }
+    }
+   },
+   "source": [
+    "
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