diff --git a/DockerMakefiles/DockerMake.yml b/DockerMakefiles/DockerMake.yml
index 58dca3f..bd3d4d0 100644
--- a/DockerMakefiles/DockerMake.yml
+++ b/DockerMakefiles/DockerMake.yml
@@ -114,11 +114,11 @@ deploy_requirements:
 
 python_deploy_base_py2:
   requires:
-     - miniconda
+     - miniconda_py2
      - deploy_requirements
 
 python_deploy_base:
   requires:
-    - miniconda_py2
+    - miniconda
     - deploy_requirements
 
diff --git a/DockerMakefiles/NWChem.yml b/DockerMakefiles/NWChem.yml
index de5826d..d6294d6 100644
--- a/DockerMakefiles/NWChem.yml
+++ b/DockerMakefiles/NWChem.yml
@@ -29,7 +29,7 @@ nwchem_build:
  build: |
     RUN         apt-get install -y patch curl perl
     WORKDIR      /opt
-    ENV          NWCHEM_MODULES="nwdft driver stepper" \
+    ENV          NWCHEM_MODULES="nwdft driver stepper mm qmmm nwmd esp " \
                    PYTHONVERSION=2.7 \
                    PYTHONHOME="/usr" \
                    USE_PYTHONCONFIG=Y \
@@ -45,25 +45,32 @@ nwchem_build:
                    && cd nwchem \
                    && svn co --depth empty https://svn.pnl.gov/svn/nwchem/trunk/src \
                    && cd src \
-                   && svn update GNUmakefile nwchem.F config \
-                        tools include basis geom inp input  \
+                   && svn update GNUmakefile nwchem.F config mm qmmm nwmd \
+                        tools include basis geom inp input qhop fft cafe \
                         pstat rtdb task symmetry util peigs perfm bq cons blas lapack \
-                        NWints atomscf cphf ddscf driver gradients hessian nwdft optim property stepper symmetry vib \
+                        NWints atomscf cphf ddscf driver gradients hessian nwdft \
+                        optim property stepper symmetry vib space esp \
                    && rm -rf /opt/nwchem/.svn \
                    && cd tools \
                    && svn export --non-interactive --username nwchem --password nwchem \
                           https://svn.pnl.gov/svn/hpctools/branches/ga-5-5  \
                    && cd .. \
-                   #strip native compiler options as Fedora does
                    && sed -i 's|-march=native||' config/makefile.h \
                    && sed -i 's|-mtune=native|-mtune=generic|' config/makefile.h \
                    && sed -i 's|-mfpmath=sse||' config/makefile.h \
-                   && sed -i 's|-msse3||' config/makefile.h  \
-                   && make nwchem_config && make -j3  \
-                   #clean unnecessary source to reduce docker size
-                   && rm -rf tce tools nwdft NWints geom symmetry util nwxc ddscf lapack blas rism \
-                          argos peigs rmdft gradients symmetry property smd lucia dplot propery \
-                          hessian ccsd mp2_grad moints cafe analyz dimqm /opt/nwchem/lib
+                   && sed -i 's|-msse3||' config/makefile.h
+
+    RUN  cd /opt/nwchem/src \
+         && make nwchem_config \
+         && make -j 8
+
+    RUN mkdir nwchem/contrib \
+       && cd nwchem/contrib \
+       && svn co https://svn.pnl.gov/svn/nwchem/trunk/contrib/mov2asc \
+       && cd mov2asc \
+       && FC=gfortran make \
+       && mv mov2asc asc2mov /opt/nwchem/bin/LINUX64
+
     RUN git clone https://github.com/NWChem-Python/nwapi \
        && cd nwapi \
        && make -f makefile.linux \
@@ -76,19 +83,62 @@ nwchem:
   description: Deployable NWChem image
   build_directory: buildfiles/nwchem/
   requires:
-    - python_deploy_base
+    - python_deploy_base_py2
     - nwchem_requirements
   build: |
-    COPY run.sh run.py getresults.py /usr/bin/
-    RUN chmod +x /usr/bin/getresults.py /usr/bin/run.py /usr/bin/run.sh
-    RUN pip install pint
+    RUN pip install pint cclib
     ENV NWCHEMFILE="From https://svn.pnl.gov/svn/nwchem/trunk/src"
-    ENV PYTHONPATH=$PYTHONPATH:/opt
+    ENV PYTHONPATH=$PYTHONPATH:/opt/nwapi
+    COPY run.py runqmmm.py getresults.py /usr/local/bin/
+    RUN chmod +x /usr/local/bin/getresults.py \
+     /usr/local/bin/run.py \
+     /usr/local/bin/runqmmm.py
   copy_from:
     nwchem_build:
       /usr/local/lib/python2.7/dist-packages: /usr/local/lib/python2.7/
       /opt/nwchem: /opt
       /opt/lib: /opt
-  copy_from:
+      /opt/nwapi: /opt
     openblas:
       /opt/lib: /opt
+
+#################################
+# Experimental QM/MM images below
+nwchem_amber_qmmmm:
+  description: Image with Amber and NWChem for QM/MM
+  requires:
+     - nwchem
+  build: |
+    RUN apt-get update \
+     && apt-get install -y --no-install-recommends \
+         gcc \
+         gfortran \
+     && cleanapt
+  copy_from:
+    amber_dev_branch_build:
+      /opt/amber16: /opt
+      /root/.bash_profile: /root
+
+
+amber_dev_branch_build:
+  build_directory: buildfiles/nwchem
+  requires:
+    - buildbase
+    - ambertools_requirements
+  build: |
+    ADD amber-dev.tgz /opt
+    RUN apt-get install -y \
+         flex \
+         bison \
+         csh \
+         gfortran \
+         g++ \
+         make \
+         patch \
+         python-dev
+    WORKDIR /opt/amber16
+    RUN echo N | ./configure -noX11 --with-python /usr/bin/python --with-netcdf /usr/ gnu \
+     && make -j6 install \
+     && rm -rf test AmberTools doc  # reduce image size for copying to deployment image
+    RUN echo "test -f /opt/amber16/amber.sh && source /opt/amber16/amber.sh" >> /root/.bash_profile
+
diff --git a/DockerMakefiles/PythonTools.yml b/DockerMakefiles/PythonTools.yml
index d798b66..5e69332 100644
--- a/DockerMakefiles/PythonTools.yml
+++ b/DockerMakefiles/PythonTools.yml
@@ -27,8 +27,11 @@ chem_python_conda:
  description: All of the external python chemistry libraries in one place
  build: |
    RUN conda install -qy -c openbabel openbabel=2.4.1
-   RUN conda install -qy -c omnia biopython openmm parmed pdbfixer
-
+   RUN conda install -qy -c omnia \
+      biopython=1.68 \
+      openmm=7.1.1 \
+      parmed=2.7.3 \
+      pdbfixer=1.4
 
 chem_python_requirements:
   requires:
diff --git a/DockerMakefiles/README.md b/DockerMakefiles/README.md
index cac7410..ef9130c 100644
--- a/DockerMakefiles/README.md
+++ b/DockerMakefiles/README.md
@@ -1,21 +1,51 @@
 # Docker images for MDT
 
-The Molecular Design Toolkit uses a lot of functionality from other open source chemistry packages, such as molecular dynamics from OpenMM, Quantum chemistry from OpenMM, etc., etc.
+The Molecular Design Toolkit does NOT implement molecular modeling algorithms - it instead provides an intuitive, general interface for running calculations with other open source chemistry packages, such as molecular dynamics from OpenMM, Quantum chemistry from PySCF, etc., etc.
 
-To make these calculations 1) easy, 2) portable, and 3) reproducible, users don't need to compile any of these by themselves. Instead, they're provided as docker images, which (as of this writing) are freely available from a Dockerhub repository (see https://hub.docker.com/r/autodesk/moldesign/). Users probably won't need to pull the images manually - they'll be automatically pulled whenever they're needed.
+To make these calculations 1) easy, 2) portable, and 3) reproducible, users don't need to compile any other software. Instead, external open source packages are provided as docker images, which MDT automatically downloads from a public [DockerHub repository](https://hub.docker.com/r/autodesk/moldesign/).
 
+These images are built from definitions contained in the DockerMakefiles in this directory (everythign with a `.yml` extension).
 
-# About the images
+MDT relies on two types of dependencies:
 
-`docker-make` is used to build and push the images to the public repositories. The Dockerfiles for all images are defined in the `DockerMake.yml` and its associates YAML sources in this directory.
+1. CLI executables (e.g., NWChem, AmberTools utilities, etc.). CLI executables come in their own lightweight images. These images let you run the executables without compiling or installing them yourself.
+2. Python libraries (OpenMM, PySCF, etc.). To interact with these, we build a rather large docker image named `moldesign_complete` that includes MDT _and_ all interfaced Python libraries. When MDT needs to use a Python library that isn't installed on your machine, it will run the necessary code in a `moldesign_complete` docker container instead.
 
-If you're just *using* MDT, you'll be relying on the prebuilt MDT images hosted on [DockerHub](https://hub.docker.com/r/autodesk/moldesign/). However, if you are developing MDT, you may need to install docker-make by running `pip install dockermake>=0.5`. 
 
+# Development and building images
 
-MDT relies on two types of dependencies:
+**NOTE**: If you're just *using* MDT, you don't need to do this - MDT will automatically download the images hosted on [DockerHub](https://hub.docker.com/r/autodesk/moldesign/). 
+
+##### Install DockerMake:
+We use the `docker-make` command line utility to build and manage MDT's docker images. To install it:
+```bash
+pip install "DockerMake>=0.5.6"
+```
+
+##### Activate MDT "devmode":
+To tell MDT to use your own, locally built docker images, run:
+```bash
+echo "devmode:true" >> ~/.moldesign/moldesign.yml
+```
+
+Use the following commands to build and manage the docker images. They should be run in this directory (`[...]/molecular-design-toolkit/DockerMakefiles`)
+
+##### List docker images:
+```bash
+docker-make --list
+```
 
-1. CLI executables (e.g., ambertools utilities like antechamber, tleap). CLI executables come in their own lightweight images.
-2. Python libraries (openmm, pyscf, etc.). To interact with these, we build a rather large docker image named "moldesign_complete" that includes both moldesign and all of its dependencies. This allows MDT to call functions from libraries that aren't installed on your machine! Instead, those function calls will be evaluated in the moldesign_complete docker image, and the results will be returned.
+##### Build all docker images:
+```bash
+docker-make --tag dev --all
+```
 
-In the future, we plan to isolate the python dependencies into smaller, lightweight installations that don't include MDT. This will require a common data format with translation layers for each dependency.
+##### Build the MDT docker image for python 3:
+```bash
+docker-make --tag dev moldesign_complete
+```
 
+##### Build the MDT docker image for python 2:
+```bash
+docker-make --tag dev moldesign_complete_py2
+```
diff --git a/DockerMakefiles/buildfiles/ambertools/runsander.py b/DockerMakefiles/buildfiles/ambertools/runsander.py
new file mode 100644
index 0000000..a16aa44
--- /dev/null
+++ b/DockerMakefiles/buildfiles/ambertools/runsander.py
@@ -0,0 +1,254 @@
+#!/usr/bin/env python
+"""
+This script drives an NWChem calculation given a generic QM specification
+"""
+import json
+import os
+import pint
+
+ureg = pint.UnitRegistry()
+ureg.define('bohr = a0 = hbar/(m_e * c * fine_structure_constant')
+
+"""
+ &cntrl
+  ntb=1,         ! use PBC
+  imin=1,        ! run minimization
+  ntmin=5        ! run steepest descent
+  maxcyc=10,     ! minimize for 10 steps
+  ncyc=0,        ! no switch to congugate gradient
+  cut=8.0,       ! MM cutoff
+  ntc=2, ntf=2,  ! SHAKE
+  ioutfmt=1      ! netcdf output
+ /
+"""
+
+FILENAME_DEFAULTS = {x+"_file":x for x in "inpcrd mdcrd prmtop mdvel".split()}
+
+def run_calculation(parameters):
+    """ Drive the calculation, based on passed parameters
+
+    Args:
+        parameters (dict): dictionary describing this run (see
+           https://github.com/Autodesk/molecular-design-toolkit/wiki/Generic-parameter-names )
+    """
+    for key, val in FILENAME_DEFAULTS:
+        parameters.setdefault(key, val)
+
+    if parameters.get('num_processors', 1) > 1:
+        cmd = 'mpirun -n %d sander.MPI' % parameters['num_processors']
+    else:
+        cmd = ('sander -i {inpcrd_file} -o {mdcrd_file} -p {prmtop_file} '
+               '-v {mdvel_file} ').format(**parameters)
+
+    os.system(cmd)
+
+
+def write_inputs(parameters):
+    """ Write input files using passed parameters
+
+    Args:
+        parameters (dict): dictionary describing this run (see
+           https://github.com/Autodesk/molecular-design-toolkit/wiki/Generic-parameter-names )
+    """
+
+    # check that coordinates were passed
+    assert os.path.isfile('input.xyz'), 'Expecting input coordinates at input.xyz'
+    os.mkdir('./perm')
+
+    inputs = _make_input_files(parameters)
+    for filename, contents in inputs.iteritems():
+        with open(filename, 'w') as inputfile:
+            inputfile.write(contents)
+
+
+def convert(q, units):
+    """
+    Convert a javascript quantity description into a floating point number in the desired units
+
+    Args:
+        q (dict): Quantity to convert (of form ``{value: <float>, units: <str>}`` )
+        units (str): name of the units
+
+    Returns:
+        float: value of the quantity in the passed unit system
+
+    Raises:
+        pint.DimensionalityError: If the units are incompatible with the desired quantity
+
+    Examples:
+        >>> q = {'value':1.0, 'units':'nm'}
+        >>> convert(q, 'angstrom')
+        10.0
+    """
+    quantity = q['value'] * ureg(q['units'])
+    return quantity.value_in(units)
+
+
+##### helper routines below ######
+
+def _make_input_files(calc):
+    nwin = [_header(calc),
+            _geom_block(calc),
+            _basisblock(calc),
+            _chargeblock(calc),
+            _theoryblock(calc),
+            _otherblocks(calc),
+            _taskblock(calc)]
+
+    return {'nw.in': '\n'.join(nwin)}
+
+
+def _header(calc):
+    return '\nstart mol\n\npermanent_dir ./perm\n'
+
+
+def _geom_block(calc):
+    lines = ['geometry units angstrom noautoz noautosym nocenter',
+             '  load format xyz input.xyz',
+             'end']
+    return '\n'.join(lines)
+
+
+def _basisblock(calc):
+    return 'basis\n  * library %s\nend' % calc['basis']  # TODO: translate names
+
+
+def _theoryblock(calc):
+    lines = [_taskname(calc),
+             _multiplicityline(calc),
+             _theorylines(calc),
+             'end'
+             ]
+    return '\n'.join(lines)
+
+
+def _otherblocks(calc):
+    lines = []
+    if calc['runType'] == 'minimization':
+        lines.append('driver\n xyz opt\n print high\n')
+        if 'minimization_steps' in calc:
+            lines.append('maxiter %d' % calc['minimization_steps'])
+        lines.append('end')
+
+    return '\n'.join(lines)
+
+
+TASKNAMES = {'rhf': 'scf',
+             'uhf': 'scf',
+             'rks': 'dft',
+             'uks': 'dft'}
+
+
+def _taskname(calc):
+    return TASKNAMES[calc['theory']]
+
+
+SCFNAMES = {'rhf': 'rhf',
+            'uhf': 'uhf',
+            'rks': 'rhf',
+            'uks': 'uhf'}
+
+
+def _scfname(calc):
+    return SCFNAMES[calc['theory']]
+
+
+def _taskblock(calc):
+    if calc['runType'] == 'minimization':
+        tasktype = 'optimize'
+    elif 'forces' in calc['properties']:
+        tasktype = 'gradient'
+    else:
+        tasktype = 'energy'
+
+    return 'task %s %s' % (_taskname(calc), tasktype)
+
+
+STATENAMES = {1: "SINGLET",
+              2: "DOUBLET",
+              3: "TRIPLET",
+              4: "QUARTET",
+              5: "QUINTET",
+              6: "SEXTET",
+              7: "SEPTET",
+              8: "OCTET"}
+
+
+def _multiplicityline(calc):
+    if calc['theory'] in ('rks', 'uks'):
+        return 'mult %s' % calc.get('multiplicity', 1)
+    else:
+        return STATENAMES[calc.get('multiplicity', 1)]
+
+
+def _constraintblock(calc):
+    """
+    Constraints / restraints are specified in JSON objects at calc.constraints and calc.restraints.
+
+    "Constraints" describe a specific degree of freedom and its value. This value is expected to be
+    rigorously conserved by any dynamics or optimization algorithms.
+
+    A "restraint", in constrast, is a harmonic restoring force applied to a degree of freedom.
+    Restraint forces should be added to the nuclear hamiltonian. A restraint's "value" is the
+    spring's equilibrium position.
+
+    The list at calc['constraints'] has the form:
+    [{type: <str>,
+      restraint: <bool>,
+      value: {value: <float>, units: <str>}
+      atomIdx0: <int>...} ...]
+
+    For example, fixes atom constraints have the form:
+    {type: 'atomPosition',
+     restraint: False,
+     atomIdx: <int>}
+
+    Restraints are described similary, but include a spring constant (of the appropriate units):
+    {type: 'bond',
+     restraint: True,
+     atomIdx1: <int>,
+     atomIdx2: <int>,
+     springConstant: {value: <float>, units: <str>},
+     value: {value: <float>, units: <str>}}
+    """
+    clist = calc.get('constraints', None)
+    if clist is None: return
+
+    lines = ['constraints']
+
+    for constraint in clist:
+        if constraint['type'] == 'position':
+            lines.append('  fix atom %d' % constraint['atomIdx'])
+        elif constraint['type'] == 'distance' and constraint['restraint']:
+            k = convert(constraint['springConstant'], 'hartree/(a0*a0)')
+            d0 = convert(constraint('value', 'a0'))
+            lines.append('  spring bond  %d %d %20.10f %20.10f' %
+                         (constraint['atomIdx1']+1, constraint['atomIdx2']+1, k, d0))
+        else:
+            raise NotImplementedError('Constraint type %s (as restraint: %b) not implemented' %
+                                      (constraint['type'], constraint['restraint']))
+
+    lines.append('end')
+
+    return '\n'.join(lines)
+
+
+
+
+def _chargeblock(calc):
+    return '\ncharge %s\n' % calc.get('charge', 0)
+
+
+def _theorylines(calc):
+    lines = ['direct']
+    if _taskname(calc) == 'dft':
+        lines.append('XC %s' % calc['functional'])
+    return '\n'.join(lines)
+
+
+if __name__ == '__main__':
+    with open('params.json','r') as pjson:
+        parameters = json.load(pjson)
+
+    write_inputs(parameters)
+    run_calculation(parameters)
diff --git a/DockerMakefiles/buildfiles/nwchem/getresults.py b/DockerMakefiles/buildfiles/nwchem/getresults.py
index 4fda9e7..2b018bc 100644
--- a/DockerMakefiles/buildfiles/nwchem/getresults.py
+++ b/DockerMakefiles/buildfiles/nwchem/getresults.py
@@ -1,4 +1,4 @@
-#!/usr/bin/env python
+#!/usr/bin/env python2.7
 """
 This script extracts data from the NWChem DB and outputs it in a standardized
 JSON format. It uses Marat Valiev's simple API from https://github.com/nwchem-python/nwapi
@@ -11,6 +11,9 @@
 import json
 import os
 import nwchem
+import numpy
+import subprocess
+import collections
 
 FORMAT = {'format': 'MolecularDesignInterchange',
           'version': '0.8alpha'}
@@ -36,14 +39,10 @@ def get_docker_image(): # TODO: do this properly
 
 def prep():
     global _PROPERTYGROUP
-
     nwchem.rtdb_open('perm/mol.db', 'old')
-
     _PROPERTYGROUP = nwchem.rtdb_get('task:theory')
 
-
 ##### Units #####
-
 def get_position_units():
     return 'a0'
 
@@ -89,24 +88,101 @@ def get_scftype():
     else:
         return nwchem.rtdb_get('scf:scftype')
 
-def get_basis():
+def get_basisname():
     return nwchem.rtdb_get('basis:ao basis:star bas type')
 
-
 ##### Molecular information #####
 
 def get_symmetry():
     return nwchem.rtdb_get('geometry:geometry:group name')
 
 def get_spin_multiplicity():
-    return nwchem.rtdb_get('dft:mult')
+    try:
+        return nwchem.rtdb_get('dft:mult')
+    except SystemError:
+        return None
+
+def get_orbitals():
+    # using https://github.com/jeffhammond/nwchem/blob/master/contrib/mov2asc/asc2mov.F
+    # as a format reference
+    _convert_movecs()
+    with open('./perm/mol.movecs.txt', 'r') as movfile:
+        lines = iter(movfile)
+        for i in xrange(10):
+            # reads: basissum, geomsum, bqsum, scftype20, date, scftype20,
+            # lentit, title, lenbas (length of the NAME, not basis length)
+            lines.next()
+
+        basis_name = lines.next().strip()
+        nsets = int(lines.next().strip())
+        nbf = int(lines.next().strip())
+
+        nmo = map(int, lines.next().split())
+        assert len(nmo) == nsets
+
+        orbital_sets = {}
+
+        for iset, num_mo in enumerate(nmo):
+            orbset = {}
+            orbital_sets['canonical'] = orbset
+
+            orbset['occupations'] = _read_float_fields(lines, num_mo)
+            orbset['energies'] = {'value':_read_float_fields(lines, num_mo),
+                                  'units': get_energy_units()}
+            mymos = []
+            for i in xrange(num_mo):
+                mymos.append(_read_float_fields(lines, nbf))
+            orbset['coefficients'] = mymos
+
+        return orbital_sets
+
+BasisFn = collections.namedtuple('BasisFn', 'atomidx shell coeff alpha')
+
+
+SHELLS = {'s': 0,
+          'p': 1,
+          'd': 2,
+          'f': 3,
+          'g': 4}
+
+def get_aobasis_cartesian():
+    cclibobj = _get_cclib_object()
+    basis_fns = []
+    numbasis = 0
+    for iatom, atombasis in enumerate(cclibobj.gbasis):
+        energylevels = {}
+        for shell in atombasis:
+
+            shellname = shell[0]
+            if shellname not in energylevels:
+                energylevels[shellname] = 0
+            energylevels[shellname] += 1
+
+            primitives = []
+            for fn in shell[1]:
+                primitives.append({'alpha': fn[0],
+                                   'coeff': fn[1]})
+            l = SHELLS[shellname.lower()]
+            for m in xrange(-l, l+1):
+                basis_fns.append({'n': energylevels[shellname],
+                                  'l': l,
+                                  'powers': [m == i for i in xrange(3)],
+                                  'atomIdx': iatom,
+                                  'primitives': primitives,
+                                  'type': 'cartesian',
+                                  'name': cclobobj.aonames[numbasis]})
+                numbasis += 1
+    return basis_fns
+
 
 def get_total_charge():
     return int(nwchem.rtdb_get('charge'))
 
+
 def get_positions():
     return _reshape_atom_vector(nwchem.rtdb_get('geometry:geometry:coords'))
 
+
 def get_atomic_numbers():
     return map(int, nwchem.rtdb_get('geometry:geometry:charges'))
 
@@ -117,7 +193,10 @@ def get_atom_names():
     return nwchem.rtdb_get('geometry:geometry:tags')
 
 def get_functional():
-    return nwchem.rtdb_get('dft:xc_spec')
+    try:
+        return nwchem.rtdb_get('dft:xc_spec')
+    except SystemError:
+        return None
 
 
 ##### Caculated quantities #####
@@ -129,13 +208,16 @@ def get_converged():
     return 1 == nwchem.rtdb_get('%s:converged' % _PROPERTYGROUP)
 
 def get_dipole():
-    return nwchem.rtdb_get('%s:dipole' % _PROPERTYGROUP)
+    try:
+        return nwchem.rtdb_get('%s:dipole' % _PROPERTYGROUP)
+    except SystemError:
+        return None
 
 def get_forces():
     try:
         forces = nwchem.rtdb_get('%s:gradient' % _PROPERTYGROUP)
         return _reshape_atom_vector([-f for f in forces])
-    except:
+    except SystemError:
         return None
 
 def get_potential_energy():
@@ -148,7 +230,7 @@ def get_potential_energy():
 ################################# helper functions below ###########################
 def _reshape_atom_vector(v):
     assert len(v) % 3 == 0
-    return [v[i:i+3] for i in xrange(0,len(v), 3)]
+    return [v[i:i+3] for i in xrange(0, len(v), 3)]
 
 
 def _get_method_description():
@@ -156,25 +238,48 @@ def _get_method_description():
         'package': {'name': get_package_name(),
                     'version': get_package_version(),
                     'citation': get_package_citation()},
-        'basis': get_basis(),
+        'basis': get_basisname(),
         'scf': get_scftype(),
-        'theory': get_theory()}
+        'theory': get_theory(),
+        #'aobasis': get_aobasis_cartesian()
+    }
 
     if result['theory'] == 'dft':
         result['functional'] = get_functional()
 
     return result
 
+
 def _get_calculated_properties():
     props = {'method': _get_method_description()}
 
     _insert_if_present(props, 'dipole', get_dipole(), get_dipole_units())
     _insert_if_present(props, 'forces', get_forces(), get_force_units())
     _insert_if_present(props, 'potential_energy', get_potential_energy(), get_energy_units())
+    props['orbitals'] = get_orbitals()
 
     return props
 
 
+def _read_float_fields(lineiter, numfields):
+    fields = []
+    while len(fields) < numfields:
+        fields.extend(map(float, lineiter.next().split()))
+    assert len(fields) == numfields
+    return fields
+
+
+def _convert_movecs():
+    try:
+        subprocess.check_call('mov2asc 1000 mol.movecs mol.movecs.txt'.split(),
+                              cwd='./perm/')
+    except subprocess.CalledProcessError as exc:
+        fields = exc.output.strip()
+        assert fields[:7] == 'Guessed too small for NBF.  Actual is'.split()
+        subprocess.check_call(('mov2asc %d mol.movecs mol.movecs.txt' % int(fields[7])).split(),
+                              cwd='./perm/')
+
+
 def _insert_if_present(d, key, val, unitval=None):
     if val is not None:
         if unitval is None:
@@ -192,7 +297,7 @@ def _main():
 
              'charge': get_total_charge(),
              'spin_multiplicity': get_spin_multiplicity(),
-             'symmetry': get_symmetry()
+             'symmetry': get_symmetry(),
              }
 
     topology = {'atomArray':
@@ -210,5 +315,11 @@ def _main():
         json.dump(result, outfile)
 
 
+def _get_cclib_object():
+    import cclib
+    data = cclib.parser.NWChem('nw.out').parse()
+    return data
+
+
 if __name__ == '__main__':
-    _main()
+    _main()
\ No newline at end of file
diff --git a/DockerMakefiles/buildfiles/nwchem/run.py b/DockerMakefiles/buildfiles/nwchem/run.py
index b1d5319..817ed3e 100644
--- a/DockerMakefiles/buildfiles/nwchem/run.py
+++ b/DockerMakefiles/buildfiles/nwchem/run.py
@@ -10,38 +10,6 @@
 ureg.define('bohr = a0 = hbar/(m_e * c * fine_structure_constant')
 
 
-def run_calculation(parameters):
-    """ Drive the calculation, based on passed parameters
-
-    Args:
-        parameters (dict): dictionary describing this run (see
-           https://github.com/Autodesk/molecular-design-toolkit/wiki/Generic-parameter-names )
-    """
-    cmd = 'nwchem nw.in > nw.out'
-    if 'num_processors' in parameters:
-        cmd += 'mpirun -n %d' % parameters['num_processors']
-
-    os.system(cmd)
-
-
-def write_inputs(parameters):
-    """ Write input files using passed parameters
-
-    Args:
-        parameters (dict): dictionary describing this run (see
-           https://github.com/Autodesk/molecular-design-toolkit/wiki/Generic-parameter-names )
-    """
-
-    # check that coordinates were passed
-    assert os.path.isfile('input.xyz'), 'Expecting input coordinates at input.xyz'
-    os.mkdir('./perm')
-
-    inputs = _make_input_files(parameters)
-    for filename, contents in inputs.iteritems():
-        with open(filename, 'w') as inputfile:
-            inputfile.write(contents)
-
-
 def convert(q, units):
     """
     Convert a javascript quantity description into a floating point number in the desired units
@@ -61,177 +29,214 @@ def convert(q, units):
         >>> convert(q, 'angstrom')
         10.0
     """
-    quantity = q['value'] * ureg(q['units'])
+    quantity = q['value']*ureg(q['units'])
     return quantity.m_as(units)
 
 
+class QMRunner(object):
+
+    def __init__(self, parameters):
+        self.parameters = parameters
+
+    def run_calculation(self):
+        """ Drive the calculation, based on passed parameters
+
+        Args:
+            parameters (dict): dictionary describing this run (see
+               https://github.com/Autodesk/molecular-design-toolkit/wiki/Generic-parameter-names )
+        """
+        cmd = 'nwchem nw.in > nw.out'
+        if 'num_processors' in self.parameters:
+            cmd += 'mpirun -n %d' % self.parameters['num_processors']
+
+        os.system(cmd)
+
+    def write_inputs(self):
+        """ Write input files using passed parameters
+
+        Args:
+            parameters (dict): dictionary describing this run (see
+               https://github.com/Autodesk/molecular-design-toolkit/wiki/Generic-parameter-names )
+        """
+        os.mkdir('./perm')
+        inputs = self._make_input_files()
+        for filename, contents in inputs.iteritems():
+            with open(filename, 'w') as inputfile:
+                inputfile.write(contents)
+
+
+    ##### helper routines below ######
+    def _make_input_files(self):
+        nwin = [self._header(),
+                self._geom_block(),
+                self._basisblock(),
+                self._chargeblock(),
+                self._scfblock(),
+                self._otherblocks(),
+                self._taskblock()]
+
+        return {'nw.in': '\n'.join(nwin)}
+
+    def _header(self):
+        return '\nstart mol\n\npermanent_dir ./perm\nprint medium\n'
+
+    def _geom_block(self):
+        if not os.path.isfile('input.xyz'):
+            raise IOError('Expecting input coordinates at input.xyz')
+        lines = ['geometry units angstrom noautoz noautosym nocenter',
+                 '  load format xyz input.xyz',
+                 'end']
+        return '\n'.join(lines)
+
+    def _basisblock(self):
+        return 'basis\n  * library %s\nend' % self.parameters['basis']  # TODO: translate names
+
+    def _scfblock(self):
+        lines = [self.SCFTYPES[self.parameters['theory']],
+                 self._multiplicityline(),
+                 self._theorylines(),
+                 'end'
+                 ]
+        return '\n'.join(lines)
+
+    def _otherblocks(self):
+        lines = []
+        if self.parameters['runType'] == 'minimization':
+            lines.append('driver\n xyz opt\n print high\n')
+            if 'minimization_steps' in self.parameters:
+                lines.append('maxiter %d' % self.parameters['minimization_steps'])
+            lines.append('end\n')
+
+        if 'esp' in self.parameters['properties']:
+            lines.append(self._espblock())
+
+        return '\n'.join(lines)
+
+    SCFTYPES = {'rhf': 'scf',
+                'uhf': 'scf',
+                'rks': 'dft',
+                'uks': 'dft',
+                'mp2': 'scf'}  # TODO: Not sure if true!!! How do we use DFT reference?
+
+    SCFNAMES = {'rhf': 'rhf',
+                'uhf': 'uhf',
+                'rks': 'rhf',
+                'uks': 'uhf',
+                'mp2': 'rhf'}
+
+    TASKNAMES = {'rhf': 'scf',
+                 'uhf': 'scf',
+                 'rks': 'dft',
+                 'uks': 'dft',
+                 'mp2': 'mp2'}
+
+    def _scfname(self):
+        return self.SCFNAMES[self.parameters['theory']]
+
+    def _taskblock(self):
+        if self.parameters['runType'] == 'minimization':
+            tasktype = 'optimize'
+        elif 'forces' in self.parameters['properties']:
+            tasktype = 'gradient'
+        else:
+            tasktype = 'energy'
+
+        return 'task %s %s' % (self.TASKNAMES[self.parameters['theory']], tasktype)
+
+    STATENAMES = {1: "SINGLET",
+                  2: "DOUBLET",
+                  3: "TRIPLET",
+                  4: "QUARTET",
+                  5: "QUINTET",
+                  6: "SEXTET",
+                  7: "SEPTET",
+                  8: "OCTET"}
+
+    def _multiplicityline(self):
+        if self.parameters['theory'] in ('rks', 'uks'):
+            return 'mult %s' % self.parameters.get('multiplicity', 1)
+        else:
+            return self.STATENAMES[self.parameters.get('multiplicity', 1)]
+
+    def _constraintblock(self):
+        """
+        Constraints / restraints are specified in JSON objects at calc.constraints and calc.restraints.
+
+        "Constraints" describe a specific degree of freedom and its value. This value is expected to be
+        rigorously conserved by any dynamics or optimization algorithms.
+
+        A "restraint", in constrast, is a harmonic restoring force applied to a degree of freedom.
+        Restraint forces should be added to the nuclear hamiltonian. A restraint's "value" is the
+        spring's equilibrium position.
+
+        The list at calc['constraints'] has the form:
+        [{type: <str>,
+          restraint: <bool>,
+          value: {value: <float>, units: <str>}
+          atomIdx0: <int>...} ...]
+
+        For example, fixed atom constraints have the form:
+        {type: 'atomPosition',
+         restraint: False,
+         atomIdx: <int>}
+
+        Restraints are described similarly, but include a spring constant (of the appropriate units):
+        {type: 'bond',
+         restraint: True,
+         atomIdx1: <int>,
+         atomIdx2: <int>,
+         springConstant: {value: <float>, units: <str>},
+         value: {value: <float>, units: <str>}}
+        """
+        clist = self.parameters.get('constraints', None)
+        if clist is None: return
+
+        lines = ['constraints']
+
+        for constraint in clist:
+            if constraint['type'] == 'position':
+                lines.append('  fix atom %d' % constraint['atomIdx'])
+            elif constraint['type'] == 'distance' and constraint['restraint']:
+                k = convert(constraint['springConstant'], 'hartree/(a0*a0)')
+                d0 = convert(constraint('value', 'a0'))
+                lines.append('  spring bond  %d %d %20.10f %20.10f' %
+                             (constraint['atomIdx1']+1, constraint['atomIdx2']+1, k, d0))
+            else:
+                raise NotImplementedError('Constraint type %s (as restraint: %b) not implemented' %
+                                          (constraint['type'], constraint['restraint']))
 
-
-##### helper routines below ######
-
-def _make_input_files(calc):
-    nwin = [_header(calc),
-            _geom_block(calc),
-            _basisblock(calc),
-            _chargeblock(calc),
-            _theoryblock(calc),
-            _otherblocks(calc),
-            _taskblock(calc)]
-
-    return {'nw.in': '\n'.join(nwin)}
-
-
-def _header(calc):
-    return '\nstart mol\n\npermanent_dir ./perm\n'
-
-
-def _geom_block(calc):
-    lines = ['geometry units angstrom noautoz noautosym nocenter',
-             '  load format xyz input.xyz',
-             'end']
-    return '\n'.join(lines)
-
-
-def _basisblock(calc):
-    return 'basis\n  * library %s\nend' % calc['basis']  # TODO: translate names
-
-
-def _theoryblock(calc):
-    lines = [_taskname(calc),
-             _multiplicityline(calc),
-             _theorylines(calc),
-             'end'
-             ]
-    return '\n'.join(lines)
-
-
-def _otherblocks(calc):
-    lines = []
-    if calc['runType'] == 'minimization':
-        lines.append('driver\n xyz opt\n print high\n')
-        if 'minimization_steps' in calc:
-            lines.append('maxiter %d' % calc['minimization_steps'])
         lines.append('end')
 
-    return '\n'.join(lines)
-
-
-TASKNAMES = {'rhf': 'scf',
-             'uhf': 'scf',
-             'rks': 'dft',
-             'uks': 'dft'}
-
-
-def _taskname(calc):
-    return TASKNAMES[calc['theory']]
-
-
-SCFNAMES = {'rhf': 'rhf',
-            'uhf': 'uhf',
-            'rks': 'rhf',
-            'uks': 'uhf'}
-
-
-def _scfname(calc):
-    return SCFNAMES[calc['theory']]
-
-
-def _taskblock(calc):
-    if calc['runType'] == 'minimization':
-        tasktype = 'optimize'
-    elif 'forces' in calc['properties']:
-        tasktype = 'gradient'
-    else:
-        tasktype = 'energy'
-
-    return 'task %s %s' % (_taskname(calc), tasktype)
+        return '\n'.join(lines)
 
+    def _espblock(self):
+        return "esp\nrecalculate\nend"
 
-STATENAMES = {1: "SINGLET",
-              2: "DOUBLET",
-              3: "TRIPLET",
-              4: "QUARTET",
-              5: "QUINTET",
-              6: "SEXTET",
-              7: "SEPTET",
-              8: "OCTET"}
+    def _chargeblock(self):
+        return '\ncharge %s\n' % self.parameters.get('charge', 0)
 
-
-def _multiplicityline(calc):
-    if calc['theory'] in ('rks', 'uks'):
-        return 'mult %s' % calc.get('multiplicity', 1)
-    else:
-        return STATENAMES[calc.get('multiplicity', 1)]
-
-
-def _constraintblock(calc):
-    """
-    Constraints / restraints are specified in JSON objects at calc.constraints and calc.restraints.
-
-    "Constraints" describe a specific degree of freedom and its value. This value is expected to be
-    rigorously conserved by any dynamics or optimization algorithms.
-
-    A "restraint", in constrast, is a harmonic restoring force applied to a degree of freedom.
-    Restraint forces should be added to the nuclear hamiltonian. A restraint's "value" is the
-    spring's equilibrium position.
-
-    The list at calc['constraints'] has the form:
-    [{type: <str>,
-      restraint: <bool>,
-      value: {value: <float>, units: <str>}
-      atomIdx0: <int>...} ...]
-
-    For example, fixes atom constraints have the form:
-    {type: 'atomPosition',
-     restraint: False,
-     atomIdx: <int>}
-
-    Restraints are described similary, but include a spring constant (of the appropriate units):
-    {type: 'bond',
-     restraint: True,
-     atomIdx1: <int>,
-     atomIdx2: <int>,
-     springConstant: {value: <float>, units: <str>},
-     value: {value: <float>, units: <str>}}
-    """
-    clist = calc.get('constraints', None)
-    if clist is None: return
-
-    lines = ['constraints']
-
-    for constraint in clist:
-        if constraint['type'] == 'position':
-            lines.append('  fix atom %d' % constraint['atomIdx'])
-        elif constraint['type'] == 'distance' and constraint['restraint']:
-            k = convert(constraint['springConstant'], 'hartree/(a0*a0)')
-            d0 = convert(constraint('value', 'a0'))
-            lines.append('  spring bond  %d %d %20.10f %20.10f' %
-                         (constraint['atomIdx1']+1, constraint['atomIdx2']+1, k, d0))
+    def _isdft(self):
+        if self.parameters['theory'] in ('rks', 'uks'):
+            return True
+        elif self.parameters.get('reference', None) in ('rks', 'uks'):
+            return True
         else:
-            raise NotImplementedError('Constraint type %s (as restraint: %b) not implemented' %
-                                      (constraint['type'], constraint['restraint']))
-
-    lines.append('end')
-
-    return '\n'.join(lines)
+            return False
 
+    def _theorylines(self):
+        lines = ['direct']
+        if self._isdft():
+            lines.append('XC %s' % self.parameters['functional'])
+        return '\n'.join(lines)
 
 
-
-def _chargeblock(calc):
-    return '\ncharge %s\n' % calc.get('charge', 0)
-
-
-def _theorylines(calc):
-    if _taskname(calc) == 'dft':
-        return 'XC %s' % calc['functional']
-    else:
-        return ''
+def main(cls):
+    with open('params.json', 'r') as pjson:
+        parameters = json.load(pjson)
+    runner = cls(parameters)
+    runner.write_inputs()
+    runner.run_calculation()
 
 
 if __name__ == '__main__':
-    with open('params.json','r') as pjson:
-        parameters = json.load(pjson)
-
-    write_inputs(parameters)
-    run_calculation(parameters)
+    main(QMRunner)
diff --git a/DockerMakefiles/buildfiles/nwchem/run.sh b/DockerMakefiles/buildfiles/nwchem/run.sh
deleted file mode 100644
index c2d616f..0000000
--- a/DockerMakefiles/buildfiles/nwchem/run.sh
+++ /dev/null
@@ -1,6 +0,0 @@
-#!/usr/bin/env bash
-
-cp $1 ./params.json
-cp $2 ./input.xyz
-run.py
-getresults.py
diff --git a/DockerMakefiles/buildfiles/nwchem/runqmmm.py b/DockerMakefiles/buildfiles/nwchem/runqmmm.py
new file mode 100644
index 0000000..5e06787
--- /dev/null
+++ b/DockerMakefiles/buildfiles/nwchem/runqmmm.py
@@ -0,0 +1,27 @@
+#!/usr/bin/env python
+"""
+This script drives an NWChem calculation given a generic QM specification
+"""
+import json
+import os
+import pint
+
+from run import *
+
+CRDPARAMS = "nwchem.crdparams"
+
+
+class QMMMRunner(QMRunner):
+    def _geom_block(self):
+        if not os.path.isfile(CRDPARAMS):
+            raise IOError('Required input file %s not found' % CRDPARAMS)
+        return "mm\ncrdparms load %s\nend" % CRDPARAMS
+
+    def _taskblock(self):
+        fields = super(QMMMRunner, self)._taskblock().split()
+        fields.insert(1, 'mm')
+        fields.append('ignore')
+        return ' '.join(fields)
+
+if __name__ == '__main__':
+    main(QMMMRunner)
diff --git a/codeship-services.yml b/codeship-services.yml
index a982da2..4f38acf 100644
--- a/codeship-services.yml
+++ b/codeship-services.yml
@@ -28,6 +28,7 @@ test_moldesign_minimal:
   environment:
     TESTENV: minimal
     PYVERSION: 3
+    OPENMM_CPU_THREADS: 1
   volumes:
     - ./tmp/reports:/opt/reports
 
@@ -42,6 +43,7 @@ test_moldesign_minimal_py2:
   environment:
     TESTENV: minimal
     PYVERSION: 2
+    OPENMM_CPU_THREADS: 1
   volumes:
     - ./tmp/reports:/opt/reports
 
@@ -56,6 +58,7 @@ test_moldesign_complete:
   environment:
     TESTENV: complete
     PYVERSION: 3
+    OPENMM_CPU_THREADS: 1
   volumes:
     - ./tmp/reports:/opt/reports
 
@@ -70,6 +73,7 @@ test_moldesign_complete_py2:
   environment:
     TESTENV: complete
     PYVERSION: 2
+    OPENMM_CPU_THREADS: 1
   volumes:
     - ./tmp/reports:/opt/reports
 
diff --git a/codeship-steps.yml b/codeship-steps.yml
index 14cf2ed..cfed658 100644
--- a/codeship-steps.yml
+++ b/codeship-steps.yml
@@ -60,18 +60,31 @@
   service: docker_make
   command: docker-make --all --tag dev
 
-- command: deployment/codeship_runtests.sh
-  service: test_moldesign_complete
-  name: complete_test_py3
-- command: deployment/codeship_runtests.sh
-  service: test_moldesign_minimal
-  name: minimal_test_py3
-- command: deployment/codeship_runtests.sh
-  service: test_moldesign_complete_py2
-  name: complete_test_py2
-- command: deployment/codeship_runtests.sh
-  service: test_moldesign_minimal_py2
-  name: minimal_test_py2
+- type: parallel
+  name: environments
+  services:
+   - test_moldesign_complete
+   - test_moldesign_complete_py2
+   - test_moldesign_minimal
+   - test_moldesign_minimal_py2
+  steps:
+   - command: deployment/print_environment.sh
+
+- type: parallel
+  name: complete_tests
+  services:
+   - test_moldesign_complete
+   - test_moldesign_complete_py2
+  steps:
+   - command: deployment/codeship_runtests.sh
+
+- type: parallel
+  name: minimal_tests
+  services:
+   - test_moldesign_minimal
+   - test_moldesign_minimal_py2
+  steps:
+   - command: deployment/codeship_runtests.sh
 
 - name: publish
   service: publisher
diff --git a/deployment/codeship_runtests.sh b/deployment/codeship_runtests.sh
index 7fa7dcd..4e3e987 100755
--- a/deployment/codeship_runtests.sh
+++ b/deployment/codeship_runtests.sh
@@ -1,11 +1,11 @@
 #!/usr/bin/env bash
 # this script expects to run from the root of the repository
 
-# fail immediately if any command fails:
-set -e
+set -e  # fail immediately if any command fails
+
 
 VERSION="${TESTENV}.py${PYVERSION}"
-PYTESTFLAGS="-n 5 --durations=20 --junit-xml=/opt/reports/junit.${VERSION}.xml --timeout=1800 --tb=short"
+PYTESTFLAGS="-n 2 --spec --disable-warnings --durations=20 --junit-xml=/opt/reports/junit.${VERSION}.xml --timeout=1800 --tb=short"
 if [ "${VERSION}" == "complete.py3" ]; then
        PYTESTFLAGS="--cov moldesign ${PYTESTFLAGS}"
 fi
diff --git a/deployment/print_environment.sh b/deployment/print_environment.sh
new file mode 100755
index 0000000..b8a10ea
--- /dev/null
+++ b/deployment/print_environment.sh
@@ -0,0 +1,28 @@
+#!/usr/bin/env bash
+
+echo
+echo " ==== ${TESTENV} Test Environment for Python ${PYVERSION} ==== "
+echo
+echo " * Python interpreter: $(python -c "import sys; print(sys.version)")"
+echo
+echo " * Conda version: $(conda --version 2>/dev/null || echo 'not installed')"
+echo
+echo " * Missing optional interfaces:"
+
+# This will print logging messages about optional interfaces
+plats=$(python -c "import moldesign;
+if not moldesign.interfaces.openmm.force_remote: print(moldesign.interfaces.openmm.list_openmmplatforms())"
+)
+
+if [ "$?" != "0" ]; then
+  plats="None (OpenMM not installed)"
+fi
+
+echo
+echo " * OpenMM platforms:"
+echo ${plats}
+echo
+echo " * Conda environment: $(conda list 2>/dev/null || echo "not installed")"
+echo
+echo " * Installed python packages: "
+pip freeze
diff --git a/deployment/requirements.txt b/deployment/requirements.txt
index f64d5a6..a9130ea 100644
--- a/deployment/requirements.txt
+++ b/deployment/requirements.txt
@@ -1,9 +1,11 @@
 # Python dependencies for the build/test environment
 coveralls
 nbformat
-pathlib ; python_version < '3.5'
+pathlib ; python_version < '3.3'
 PyGithub
+pyccc >= 0.7.10
 pytest-cov
 pytest-xdist != 1.17.0
 pytest-timeout
+pytest-spec
 
diff --git a/moldesign/__init__.py b/moldesign/__init__.py
index ec0afb8..0139292 100644
--- a/moldesign/__init__.py
+++ b/moldesign/__init__.py
@@ -56,6 +56,7 @@
 from .tools import *
 
 # Set up cloud computing
+_lastjobs = []
 compute.init_config()
 
 # package metadata
diff --git a/moldesign/_notebooks/3AID.cif b/moldesign/_notebooks/3AID.cif
new file mode 100644
index 0000000..9ffb439
--- /dev/null
+++ b/moldesign/_notebooks/3AID.cif
@@ -0,0 +1,3108 @@
+data_3AID
+# 
+_entry.id   3AID 
+# 
+_audit_conform.dict_name       mmcif_pdbx.dic 
+_audit_conform.dict_version    4.007 
+_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
+# 
+_database_2.database_id     PDB 
+_database_2.database_code   3AID 
+# 
+loop_
+_database_PDB_rev.num 
+_database_PDB_rev.date 
+_database_PDB_rev.date_original 
+_database_PDB_rev.status 
+_database_PDB_rev.replaces 
+_database_PDB_rev.mod_type 
+1 1997-09-17 1997-05-15 ? 3AID 0 
+2 2003-04-01 ?          ? 3AID 1 
+3 2009-02-24 ?          ? 3AID 1 
+# 
+loop_
+_database_PDB_rev_record.rev_num 
+_database_PDB_rev_record.type 
+_database_PDB_rev_record.details 
+2 JRNL  ? 
+3 VERSN ? 
+# 
+_pdbx_database_status.status_code    REL 
+_pdbx_database_status.entry_id       3AID 
+_pdbx_database_status.deposit_site   ? 
+_pdbx_database_status.process_site   ? 
+_pdbx_database_status.SG_entry       . 
+# 
+loop_
+_audit_author.name 
+_audit_author.pdbx_ordinal 
+'Rutenber, E.E.' 1 
+'Stroud, R.M.'   2 
+# 
+_citation.id                        primary 
+_citation.title                     
+;A new class of HIV-1 protease inhibitor: the crystallographic structure, inhibition and chemical synthesis of an aminimide peptide isostere.
+;
+_citation.journal_abbrev            Bioorg.Med.Chem. 
+_citation.journal_volume            4 
+_citation.page_first                1545 
+_citation.page_last                 1558 
+_citation.year                      1996 
+_citation.journal_id_ASTM           BMECEP 
+_citation.country                   UK 
+_citation.journal_id_ISSN           0968-0896 
+_citation.journal_id_CSD            1200 
+_citation.book_publisher            ? 
+_citation.pdbx_database_id_PubMed   8894111 
+_citation.pdbx_database_id_DOI      '10.1016/0968-0896(96)00147-2' 
+# 
+loop_
+_citation_author.citation_id 
+_citation_author.name 
+_citation_author.ordinal 
+primary 'Rutenber, E.E.'  1 
+primary 'McPhee, F.'      2 
+primary 'Kaplan, A.P.'    3 
+primary 'Gallion, S.L.'   4 
+primary 'Hogan Jr., J.C.' 5 
+primary 'Craik, C.S.'     6 
+primary 'Stroud, R.M.'    7 
+# 
+_cell.entry_id           3AID 
+_cell.length_a           53.100 
+_cell.length_b           61.000 
+_cell.length_c           63.200 
+_cell.angle_alpha        90.00 
+_cell.angle_beta         90.00 
+_cell.angle_gamma        90.00 
+_cell.Z_PDB              8 
+_cell.pdbx_unique_axis   ? 
+# 
+_symmetry.entry_id                         3AID 
+_symmetry.space_group_name_H-M             'P 21 21 21' 
+_symmetry.pdbx_full_space_group_name_H-M   ? 
+_symmetry.cell_setting                     ? 
+_symmetry.Int_Tables_number                ? 
+# 
+loop_
+_entity.id 
+_entity.type 
+_entity.src_method 
+_entity.pdbx_description 
+_entity.formula_weight 
+_entity.pdbx_number_of_molecules 
+_entity.details 
+_entity.pdbx_mutation 
+_entity.pdbx_fragment 
+_entity.pdbx_ec 
+1 polymer     man 'HUMAN IMMUNODEFICIENCY VIRUS PROTEASE'                                                              10801.857 2 
+? Q7K ? 3.4.23.16 
+2 non-polymer syn 'BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM' 504.648   1 
+? ?   ? ?         
+3 water       nat water                                                                                                18.015    8 
+? ?   ? ?         
+# 
+loop_
+_entity_keywords.entity_id 
+_entity_keywords.text 
+1 ? 
+2 ? 
+3 ? 
+# 
+loop_
+_entity_name_com.entity_id 
+_entity_name_com.name 
+1 'HIV PROTEASE, HIV PR' 
+2 ?                      
+3 ?                      
+# 
+_entity_poly.entity_id                      1 
+_entity_poly.type                           'polypeptide(L)' 
+_entity_poly.nstd_linkage                   no 
+_entity_poly.nstd_monomer                   no 
+_entity_poly.pdbx_seq_one_letter_code       
+;PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPT
+PVNIIGRNLLTQIGCTLNF
+;
+_entity_poly.pdbx_seq_one_letter_code_can   
+;PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPT
+PVNIIGRNLLTQIGCTLNF
+;
+_entity_poly.pdbx_strand_id                 A,B 
+# 
+loop_
+_entity_poly_seq.entity_id 
+_entity_poly_seq.num 
+_entity_poly_seq.mon_id 
+_entity_poly_seq.hetero 
+1 1  PRO n 
+1 2  GLN n 
+1 3  ILE n 
+1 4  THR n 
+1 5  LEU n 
+1 6  TRP n 
+1 7  LYS n 
+1 8  ARG n 
+1 9  PRO n 
+1 10 LEU n 
+1 11 VAL n 
+1 12 THR n 
+1 13 ILE n 
+1 14 ARG n 
+1 15 ILE n 
+1 16 GLY n 
+1 17 GLY n 
+1 18 GLN n 
+1 19 LEU n 
+1 20 LYS n 
+1 21 GLU n 
+1 22 ALA n 
+1 23 LEU n 
+1 24 LEU n 
+1 25 ASP n 
+1 26 THR n 
+1 27 GLY n 
+1 28 ALA n 
+1 29 ASP n 
+1 30 ASP n 
+1 31 THR n 
+1 32 VAL n 
+1 33 LEU n 
+1 34 GLU n 
+1 35 GLU n 
+1 36 MET n 
+1 37 ASN n 
+1 38 LEU n 
+1 39 PRO n 
+1 40 GLY n 
+1 41 LYS n 
+1 42 TRP n 
+1 43 LYS n 
+1 44 PRO n 
+1 45 LYS n 
+1 46 MET n 
+1 47 ILE n 
+1 48 GLY n 
+1 49 GLY n 
+1 50 ILE n 
+1 51 GLY n 
+1 52 GLY n 
+1 53 PHE n 
+1 54 ILE n 
+1 55 LYS n 
+1 56 VAL n 
+1 57 ARG n 
+1 58 GLN n 
+1 59 TYR n 
+1 60 ASP n 
+1 61 GLN n 
+1 62 ILE n 
+1 63 PRO n 
+1 64 VAL n 
+1 65 GLU n 
+1 66 ILE n 
+1 67 CYS n 
+1 68 GLY n 
+1 69 HIS n 
+1 70 LYS n 
+1 71 ALA n 
+1 72 ILE n 
+1 73 GLY n 
+1 74 THR n 
+1 75 VAL n 
+1 76 LEU n 
+1 77 VAL n 
+1 78 GLY n 
+1 79 PRO n 
+1 80 THR n 
+1 81 PRO n 
+1 82 VAL n 
+1 83 ASN n 
+1 84 ILE n 
+1 85 ILE n 
+1 86 GLY n 
+1 87 ARG n 
+1 88 ASN n 
+1 89 LEU n 
+1 90 LEU n 
+1 91 THR n 
+1 92 GLN n 
+1 93 ILE n 
+1 94 GLY n 
+1 95 CYS n 
+1 96 THR n 
+1 97 LEU n 
+1 98 ASN n 
+1 99 PHE n 
+# 
+_entity_src_gen.entity_id                          1 
+_entity_src_gen.gene_src_common_name               ? 
+_entity_src_gen.gene_src_genus                     Lentivirus 
+_entity_src_gen.pdbx_gene_src_gene                 ? 
+_entity_src_gen.gene_src_species                   ? 
+_entity_src_gen.gene_src_strain                    ? 
+_entity_src_gen.gene_src_tissue                    ? 
+_entity_src_gen.gene_src_tissue_fraction           ? 
+_entity_src_gen.gene_src_details                   ? 
+_entity_src_gen.pdbx_gene_src_fragment             ? 
+_entity_src_gen.pdbx_gene_src_scientific_name      'Human immunodeficiency virus 1' 
+_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     11676 
+_entity_src_gen.pdbx_gene_src_variant              'SF1 ISOLATE' 
+_entity_src_gen.pdbx_gene_src_cell_line            ? 
+_entity_src_gen.pdbx_gene_src_atcc                 ? 
+_entity_src_gen.pdbx_gene_src_organ                ? 
+_entity_src_gen.pdbx_gene_src_organelle            ? 
+_entity_src_gen.pdbx_gene_src_cell                 ? 
+_entity_src_gen.pdbx_gene_src_cellular_location    ? 
+_entity_src_gen.host_org_common_name               ? 
+_entity_src_gen.pdbx_host_org_scientific_name      'Escherichia coli' 
+_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     562 
+_entity_src_gen.host_org_genus                     Escherichia 
+_entity_src_gen.pdbx_host_org_gene                 ? 
+_entity_src_gen.pdbx_host_org_organ                ? 
+_entity_src_gen.host_org_species                   ? 
+_entity_src_gen.pdbx_host_org_tissue               ? 
+_entity_src_gen.pdbx_host_org_tissue_fraction      ? 
+_entity_src_gen.pdbx_host_org_strain               ? 
+_entity_src_gen.pdbx_host_org_variant              ? 
+_entity_src_gen.pdbx_host_org_cell_line            ? 
+_entity_src_gen.pdbx_host_org_atcc                 ? 
+_entity_src_gen.pdbx_host_org_culture_collection   ? 
+_entity_src_gen.pdbx_host_org_cell                 ? 
+_entity_src_gen.pdbx_host_org_organelle            ? 
+_entity_src_gen.pdbx_host_org_cellular_location    ? 
+_entity_src_gen.pdbx_host_org_vector_type          ? 
+_entity_src_gen.pdbx_host_org_vector               ? 
+_entity_src_gen.plasmid_name                       ? 
+_entity_src_gen.plasmid_details                    ? 
+_entity_src_gen.pdbx_description                   ? 
+# 
+_struct_ref.id                         1 
+_struct_ref.db_name                    UNP 
+_struct_ref.db_code                    POL_HV1A2 
+_struct_ref.entity_id                  1 
+_struct_ref.pdbx_db_accession          P03369 
+_struct_ref.pdbx_align_begin           1 
+_struct_ref.pdbx_seq_one_letter_code   
+;FFREDLAFLQGKAREFSSEQTRANSPTRRELQVWGGENNSLSEAGADRQGTVSFNFPQITLWQRPLVTIRIGGQLKEALL
+DTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPISPI
+ETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQ
+DFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDKDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMT
+KILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGFTTPDKKHQKEPPFLWMGYELHPDKWTVQPIM
+LPEKDSWTVNDIQKLVGKLNWASQIYAGIKVKQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHEVYYDPSKDL
+VAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKVSTESIVIWGKIPKFKLPIQKETWEAWWMEY
+WQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTDRGRQKVVSIADTTNQKTELQAIHLA
+LQDSGLEVNIVTDSQYALGIIQAQPDKSESELVSQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIRKVLFLNGI
+DKAQEEHEKYHSNWRAMASDFNLPPVVAKEIVASCDKCQLKGEAMHGQVDCSPGIWQLDCTHLEGKIILVAVHVASGYIE
+AEVIPAETGQETAYFLLKLAGRWPVKTIHTDNGSNFTSTTVKAACWWAGIKQEFGIPYNPQSQGVVESMNNELKKIIGQV
+RDQAEHLKTAVQMAVFIHNFKRKGGIGGYSAGERIVDIIATDIQTKELQKQITKIQNFRVYYRDNKDPLWKGPAKLLWKG
+EGAVVIQDNSDIKVVPRRKAKIIRDYGKQMAGDDCVASRQDED
+;
+_struct_ref.biol_id                    . 
+# 
+loop_
+_struct_ref_seq.align_id 
+_struct_ref_seq.ref_id 
+_struct_ref_seq.pdbx_PDB_id_code 
+_struct_ref_seq.pdbx_strand_id 
+_struct_ref_seq.seq_align_beg 
+_struct_ref_seq.pdbx_seq_align_beg_ins_code 
+_struct_ref_seq.seq_align_end 
+_struct_ref_seq.pdbx_seq_align_end_ins_code 
+_struct_ref_seq.pdbx_db_accession 
+_struct_ref_seq.db_align_beg 
+_struct_ref_seq.pdbx_db_align_beg_ins_code 
+_struct_ref_seq.db_align_end 
+_struct_ref_seq.pdbx_db_align_end_ins_code 
+_struct_ref_seq.pdbx_auth_seq_align_beg 
+_struct_ref_seq.pdbx_auth_seq_align_end 
+1 1 3AID A 1 ? 99 ? P03369 57 ? 155 ? 1 99 
+2 1 3AID B 1 ? 99 ? P03369 57 ? 155 ? 1 99 
+# 
+loop_
+_struct_ref_seq_dif.align_id 
+_struct_ref_seq_dif.pdbx_pdb_id_code 
+_struct_ref_seq_dif.mon_id 
+_struct_ref_seq_dif.pdbx_pdb_strand_id 
+_struct_ref_seq_dif.seq_num 
+_struct_ref_seq_dif.pdbx_pdb_ins_code 
+_struct_ref_seq_dif.pdbx_seq_db_name 
+_struct_ref_seq_dif.pdbx_seq_db_accession_code 
+_struct_ref_seq_dif.db_mon_id 
+_struct_ref_seq_dif.pdbx_seq_db_seq_num 
+_struct_ref_seq_dif.details 
+_struct_ref_seq_dif.pdbx_auth_seq_num 
+_struct_ref_seq_dif.pdbx_ordinal 
+1 3AID LYS A 7 ? UNP P03369 GLN 63 ENGINEERED 7 1 
+2 3AID LYS B 7 ? UNP P03369 GLN 63 ENGINEERED 7 2 
+# 
+loop_
+_chem_comp.id 
+_chem_comp.type 
+_chem_comp.mon_nstd_flag 
+_chem_comp.name 
+_chem_comp.pdbx_synonyms 
+_chem_comp.formula 
+_chem_comp.formula_weight 
+PRO 'L-peptide linking' y PROLINE                                                                                              ? 
+'C5 H9 N O2'      115.132 
+GLN 'L-peptide linking' y GLUTAMINE                                                                                            ? 
+'C5 H10 N2 O3'    146.146 
+ILE 'L-peptide linking' y ISOLEUCINE                                                                                           ? 
+'C6 H13 N O2'     131.174 
+THR 'L-peptide linking' y THREONINE                                                                                            ? 
+'C4 H9 N O3'      119.120 
+LEU 'L-peptide linking' y LEUCINE                                                                                              ? 
+'C6 H13 N O2'     131.174 
+TRP 'L-peptide linking' y TRYPTOPHAN                                                                                           ? 
+'C11 H12 N2 O2'   204.228 
+LYS 'L-peptide linking' y LYSINE                                                                                               ? 
+'C6 H15 N2 O2 1'  147.197 
+ARG 'L-peptide linking' y ARGININE                                                                                             ? 
+'C6 H15 N4 O2 1'  175.210 
+VAL 'L-peptide linking' y VALINE                                                                                               ? 
+'C5 H11 N O2'     117.147 
+GLY 'PEPTIDE LINKING'   y GLYCINE                                                                                              ? 
+'C2 H5 N O2'      75.067  
+GLU 'L-peptide linking' y 'GLUTAMIC ACID'                                                                                      ? 
+'C5 H9 N O4'      147.130 
+ALA 'L-peptide linking' y ALANINE                                                                                              ? 
+'C3 H7 N O2'      89.094  
+ASP 'L-peptide linking' y 'ASPARTIC ACID'                                                                                      ? 
+'C4 H7 N O4'      133.104 
+MET 'L-peptide linking' y METHIONINE                                                                                           ? 
+'C5 H11 N O2 S'   149.207 
+ASN 'L-peptide linking' y ASPARAGINE                                                                                           ? 
+'C4 H8 N2 O3'     132.119 
+PHE 'L-peptide linking' y PHENYLALANINE                                                                                        ? 
+'C9 H11 N O2'     165.191 
+TYR 'L-peptide linking' y TYROSINE                                                                                             ? 
+'C9 H11 N O3'     181.191 
+CYS 'L-peptide linking' y CYSTEINE                                                                                             ? 
+'C3 H7 N O2 S'    121.154 
+HIS 'L-peptide linking' y HISTIDINE                                                                                            ? 
+'C6 H10 N3 O2 1'  156.164 
+ARQ NON-POLYMER         . 'BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM' ? 
+'C30 H38 N3 O4 1' 504.648 
+HOH NON-POLYMER         . WATER                                                                                                ? 
+'H2 O'            18.015  
+# 
+_exptl.entry_id          3AID 
+_exptl.method            'X-RAY DIFFRACTION' 
+_exptl.crystals_number   1 
+# 
+_exptl_crystal.id                    1 
+_exptl_crystal.density_meas          ? 
+_exptl_crystal.density_Matthews      2.37 
+_exptl_crystal.density_percent_sol   48.04 
+_exptl_crystal.description           ? 
+# 
+_exptl_crystal_grow.crystal_id      1 
+_exptl_crystal_grow.method          ? 
+_exptl_crystal_grow.temp            ? 
+_exptl_crystal_grow.temp_details    ? 
+_exptl_crystal_grow.pH              5.4 
+_exptl_crystal_grow.pdbx_pH_range   ? 
+_exptl_crystal_grow.pdbx_details    'pH 5.4' 
+# 
+_diffrn.id                     1 
+_diffrn.ambient_temp           287 
+_diffrn.ambient_temp_details   ? 
+_diffrn.crystal_id             1 
+# 
+_diffrn_detector.diffrn_id              1 
+_diffrn_detector.detector               'AREA DETECTOR' 
+_diffrn_detector.type                   SIEMENS 
+_diffrn_detector.pdbx_collection_date   1995-01 
+_diffrn_detector.details                ? 
+# 
+_diffrn_radiation.diffrn_id                        1 
+_diffrn_radiation.wavelength_id                    1 
+_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
+_diffrn_radiation.monochromator                    'GRAPHITE(002)' 
+_diffrn_radiation.pdbx_diffrn_protocol             ? 
+_diffrn_radiation.pdbx_scattering_type             x-ray 
+# 
+_diffrn_radiation_wavelength.id           1 
+_diffrn_radiation_wavelength.wavelength   1.5418 
+_diffrn_radiation_wavelength.wt           1.0 
+# 
+_diffrn_source.diffrn_id                   1 
+_diffrn_source.source                      'ROTATING ANODE' 
+_diffrn_source.type                        'RIGAKU RUH3R' 
+_diffrn_source.pdbx_synchrotron_site       ? 
+_diffrn_source.pdbx_synchrotron_beamline   ? 
+_diffrn_source.pdbx_wavelength             1.5418 
+_diffrn_source.pdbx_wavelength_list        ? 
+# 
+_reflns.entry_id                     3AID 
+_reflns.observed_criterion_sigma_I   0.0 
+_reflns.observed_criterion_sigma_F   ? 
+_reflns.d_resolution_low             100. 
+_reflns.d_resolution_high            2.5 
+_reflns.number_obs                   14215 
+_reflns.number_all                   ? 
+_reflns.percent_possible_obs         87. 
+_reflns.pdbx_Rmerge_I_obs            0.0810000 
+_reflns.pdbx_Rsym_value              0.0810000 
+_reflns.pdbx_netI_over_sigmaI        ? 
+_reflns.B_iso_Wilson_estimate        ? 
+_reflns.pdbx_redundancy              2.2 
+_reflns.pdbx_ordinal                 1 
+_reflns.pdbx_diffrn_id               1 
+# 
+_computing.entry_id                           3AID 
+_computing.pdbx_data_reduction_ii             SIEMENS 
+_computing.pdbx_data_reduction_ds             SIEMENS 
+_computing.data_collection                    ? 
+_computing.structure_solution                 'X-PLOR 2.0' 
+_computing.structure_refinement               'X-PLOR 2.0' 
+_computing.pdbx_structure_refinement_method   ? 
+# 
+_refine.entry_id                               3AID 
+_refine.ls_number_reflns_obs                   6864 
+_refine.ls_number_reflns_all                   ? 
+_refine.pdbx_ls_sigma_I                        ? 
+_refine.pdbx_ls_sigma_F                        0.0 
+_refine.pdbx_data_cutoff_high_absF             ? 
+_refine.pdbx_data_cutoff_low_absF              ? 
+_refine.pdbx_data_cutoff_high_rms_absF         ? 
+_refine.ls_d_res_low                           7.0 
+_refine.ls_d_res_high                          2.5 
+_refine.ls_percent_reflns_obs                  88. 
+_refine.ls_R_factor_obs                        0.1800000 
+_refine.ls_R_factor_all                        ? 
+_refine.ls_R_factor_R_work                     0.1800000 
+_refine.ls_R_factor_R_free                     ? 
+_refine.ls_R_factor_R_free_error               ? 
+_refine.ls_R_factor_R_free_error_details       ? 
+_refine.ls_percent_reflns_R_free               ? 
+_refine.ls_number_reflns_R_free                ? 
+_refine.ls_number_parameters                   ? 
+_refine.ls_number_restraints                   ? 
+_refine.occupancy_min                          ? 
+_refine.occupancy_max                          ? 
+_refine.B_iso_mean                             ? 
+_refine.aniso_B[1][1]                          ? 
+_refine.aniso_B[2][2]                          ? 
+_refine.aniso_B[3][3]                          ? 
+_refine.aniso_B[1][2]                          ? 
+_refine.aniso_B[1][3]                          ? 
+_refine.aniso_B[2][3]                          ? 
+_refine.solvent_model_details                  ? 
+_refine.solvent_model_param_ksol               ? 
+_refine.solvent_model_param_bsol               ? 
+_refine.pdbx_ls_cross_valid_method             ? 
+_refine.details                                ? 
+_refine.pdbx_starting_model                    'PDB ENTRY 3HVP' 
+_refine.pdbx_method_to_determine_struct        'MOLECULAR REPLACEMENT' 
+_refine.pdbx_isotropic_thermal_model           ? 
+_refine.pdbx_stereochemistry_target_values     ? 
+_refine.pdbx_stereochem_target_val_spec_case   ? 
+_refine.pdbx_R_Free_selection_details          ? 
+_refine.pdbx_overall_ESU_R                     ? 
+_refine.pdbx_overall_ESU_R_Free                ? 
+_refine.overall_SU_ML                          ? 
+_refine.overall_SU_B                           ? 
+_refine.pdbx_refine_id                         'X-RAY DIFFRACTION' 
+_refine.pdbx_diffrn_id                         1 
+# 
+_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
+_refine_hist.cycle_id                         LAST 
+_refine_hist.pdbx_number_atoms_protein        1516 
+_refine_hist.pdbx_number_atoms_nucleic_acid   0 
+_refine_hist.pdbx_number_atoms_ligand         37 
+_refine_hist.number_atoms_solvent             8 
+_refine_hist.number_atoms_total               1561 
+_refine_hist.d_res_high                       2.5 
+_refine_hist.d_res_low                        7.0 
+# 
+loop_
+_refine_ls_restr.type 
+_refine_ls_restr.dev_ideal 
+_refine_ls_restr.dev_ideal_target 
+_refine_ls_restr.weight 
+_refine_ls_restr.number 
+_refine_ls_restr.pdbx_refine_id 
+x_bond_d                0.021 ? ? ? 'X-RAY DIFFRACTION' 
+x_bond_d_na             ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_bond_d_prot           ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_d               ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_d_na            ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_d_prot          ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_deg             3.50  ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_deg_na          ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_angle_deg_prot        ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_dihedral_angle_d      30.1  ? ? ? 'X-RAY DIFFRACTION' 
+x_dihedral_angle_d_na   ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_dihedral_angle_d_prot ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_improper_angle_d      16.4  ? ? ? 'X-RAY DIFFRACTION' 
+x_improper_angle_d_na   ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_improper_angle_d_prot ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_mcbond_it             ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_mcangle_it            ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_scbond_it             ?     ? ? ? 'X-RAY DIFFRACTION' 
+x_scangle_it            ?     ? ? ? 'X-RAY DIFFRACTION' 
+# 
+loop_
+_pdbx_xplor_file.serial_no 
+_pdbx_xplor_file.param_file 
+_pdbx_xplor_file.topol_file 
+_pdbx_xplor_file.pdbx_refine_id 
+1 PARAM19X.PRO TOPH19X.PRO 'X-RAY DIFFRACTION' 
+2 ?            ?           'X-RAY DIFFRACTION' 
+# 
+_struct.entry_id                  3AID 
+_struct.title                     
+;A NEW CLASS OF HIV-1 PROTEASE INHIBITOR: THE CRYSTALLOGRAPHIC STRUCTURE, INHIBITION AND CHEMICAL SYNTHESIS OF AN AMINIMIDE PEPTIDE ISOSTERE
+;
+_struct.pdbx_descriptor           
+;HUMAN IMMUNODEFICIENCY VIRUS PROTEASE, BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM
+;
+_struct.pdbx_model_details        ? 
+_struct.pdbx_CASP_flag            ? 
+_struct.pdbx_model_type_details   ? 
+# 
+_struct_keywords.entry_id        3AID 
+_struct_keywords.pdbx_keywords   'ASPARTYL PROTEASE' 
+_struct_keywords.text            'ASPARTYL PROTEASE, PROTEASE, HIV, PEPTIDE ISOSTERE INHIBITOR, DRUG DESIGN' 
+# 
+loop_
+_struct_asym.id 
+_struct_asym.pdbx_blank_PDB_chainid_flag 
+_struct_asym.pdbx_modified 
+_struct_asym.entity_id 
+_struct_asym.details 
+A N N 1 ? 
+B N N 1 ? 
+C N N 2 ? 
+D N N 3 ? 
+E N N 3 ? 
+# 
+_struct_biol.id   1 
+# 
+loop_
+_struct_conf.conf_type_id 
+_struct_conf.id 
+_struct_conf.pdbx_PDB_helix_id 
+_struct_conf.beg_label_comp_id 
+_struct_conf.beg_label_asym_id 
+_struct_conf.beg_label_seq_id 
+_struct_conf.pdbx_beg_PDB_ins_code 
+_struct_conf.end_label_comp_id 
+_struct_conf.end_label_asym_id 
+_struct_conf.end_label_seq_id 
+_struct_conf.pdbx_end_PDB_ins_code 
+_struct_conf.beg_auth_comp_id 
+_struct_conf.beg_auth_asym_id 
+_struct_conf.beg_auth_seq_id 
+_struct_conf.end_auth_comp_id 
+_struct_conf.end_auth_asym_id 
+_struct_conf.end_auth_seq_id 
+_struct_conf.pdbx_PDB_helix_class 
+_struct_conf.details 
+_struct_conf.pdbx_PDB_helix_length 
+HELX_P HELX_P1 1 ARG A 87 ? LEU A 90 ? ARG A 87 LEU A 90 1 ? 4 
+HELX_P HELX_P2 2 ARG B 87 ? LEU B 90 ? ARG B 87 LEU B 90 1 ? 4 
+# 
+_struct_conf_type.id          HELX_P 
+_struct_conf_type.criteria    ? 
+_struct_conf_type.reference   ? 
+# 
+loop_
+_struct_sheet.id 
+_struct_sheet.type 
+_struct_sheet.number_strands 
+_struct_sheet.details 
+A ? 4 ? 
+B ? 3 ? 
+C ? 2 ? 
+D ? 2 ? 
+E ? 3 ? 
+F ? 2 ? 
+# 
+loop_
+_struct_sheet_order.sheet_id 
+_struct_sheet_order.range_id_1 
+_struct_sheet_order.range_id_2 
+_struct_sheet_order.offset 
+_struct_sheet_order.sense 
+A 1 2 ? anti-parallel 
+A 2 3 ? anti-parallel 
+A 3 4 ? anti-parallel 
+B 1 2 ? anti-parallel 
+B 2 3 ? anti-parallel 
+C 1 2 ? anti-parallel 
+D 1 2 ? anti-parallel 
+E 1 2 ? anti-parallel 
+E 2 3 ? anti-parallel 
+F 1 2 ? anti-parallel 
+# 
+loop_
+_struct_sheet_range.sheet_id 
+_struct_sheet_range.id 
+_struct_sheet_range.beg_label_comp_id 
+_struct_sheet_range.beg_label_asym_id 
+_struct_sheet_range.beg_label_seq_id 
+_struct_sheet_range.pdbx_beg_PDB_ins_code 
+_struct_sheet_range.end_label_comp_id 
+_struct_sheet_range.end_label_asym_id 
+_struct_sheet_range.end_label_seq_id 
+_struct_sheet_range.pdbx_end_PDB_ins_code 
+_struct_sheet_range.symmetry 
+_struct_sheet_range.beg_auth_comp_id 
+_struct_sheet_range.beg_auth_asym_id 
+_struct_sheet_range.beg_auth_seq_id 
+_struct_sheet_range.end_auth_comp_id 
+_struct_sheet_range.end_auth_asym_id 
+_struct_sheet_range.end_auth_seq_id 
+A 1 GLN A 18 ? LEU A 23 ? ? GLN A 18 LEU A 23 
+A 2 LEU A 10 ? ILE A 15 ? ? LEU A 10 ILE A 15 
+A 3 ILE A 62 ? ILE A 66 ? ? ILE A 62 ILE A 66 
+A 4 HIS A 69 ? GLY A 73 ? ? HIS A 69 GLY A 73 
+B 1 LYS A 43 ? GLY A 49 ? ? LYS A 43 GLY A 49 
+B 2 GLY A 52 ? TYR A 59 ? ? GLY A 52 TYR A 59 
+B 3 VAL A 75 ? GLY A 78 ? ? VAL A 75 GLY A 78 
+C 1 THR A 96 ? ASN A 98 ? ? THR A 96 ASN A 98 
+C 2 THR B 96 ? ASN B 98 ? ? THR B 96 ASN B 98 
+D 1 LEU B 10 ? ILE B 15 ? ? LEU B 10 ILE B 15 
+D 2 GLN B 18 ? LEU B 23 ? ? GLN B 18 LEU B 23 
+E 1 TRP B 42 ? GLY B 49 ? ? TRP B 42 GLY B 49 
+E 2 GLY B 52 ? TYR B 59 ? ? GLY B 52 TYR B 59 
+E 3 VAL B 75 ? GLY B 78 ? ? VAL B 75 GLY B 78 
+F 1 ILE B 62 ? ILE B 66 ? ? ILE B 62 ILE B 66 
+F 2 HIS B 69 ? GLY B 73 ? ? HIS B 69 GLY B 73 
+# 
+loop_
+_pdbx_struct_sheet_hbond.sheet_id 
+_pdbx_struct_sheet_hbond.range_id_1 
+_pdbx_struct_sheet_hbond.range_id_2 
+_pdbx_struct_sheet_hbond.range_1_label_atom_id 
+_pdbx_struct_sheet_hbond.range_1_label_comp_id 
+_pdbx_struct_sheet_hbond.range_1_label_asym_id 
+_pdbx_struct_sheet_hbond.range_1_label_seq_id 
+_pdbx_struct_sheet_hbond.range_1_PDB_ins_code 
+_pdbx_struct_sheet_hbond.range_1_auth_atom_id 
+_pdbx_struct_sheet_hbond.range_1_auth_comp_id 
+_pdbx_struct_sheet_hbond.range_1_auth_asym_id 
+_pdbx_struct_sheet_hbond.range_1_auth_seq_id 
+_pdbx_struct_sheet_hbond.range_2_label_atom_id 
+_pdbx_struct_sheet_hbond.range_2_label_comp_id 
+_pdbx_struct_sheet_hbond.range_2_label_asym_id 
+_pdbx_struct_sheet_hbond.range_2_label_seq_id 
+_pdbx_struct_sheet_hbond.range_2_PDB_ins_code 
+_pdbx_struct_sheet_hbond.range_2_auth_atom_id 
+_pdbx_struct_sheet_hbond.range_2_auth_comp_id 
+_pdbx_struct_sheet_hbond.range_2_auth_asym_id 
+_pdbx_struct_sheet_hbond.range_2_auth_seq_id 
+A 1 2 O GLN A 18 ? O GLN A 18 N ILE A 15 ? N ILE A 15 
+A 2 3 O ARG A 14 ? O ARG A 14 N GLU A 65 ? N GLU A 65 
+A 3 4 O ILE A 62 ? O ILE A 62 N GLY A 73 ? N GLY A 73 
+B 1 2 O LYS A 43 ? O LYS A 43 N GLN A 58 ? N GLN A 58 
+B 2 3 O ARG A 57 ? O ARG A 57 N VAL A 77 ? N VAL A 77 
+C 1 2 O THR A 96 ? O THR A 96 N ASN B 98 ? N ASN B 98 
+D 1 2 O VAL B 11 ? O VAL B 11 N ALA B 22 ? N ALA B 22 
+E 1 2 O LYS B 43 ? O LYS B 43 N GLN B 58 ? N GLN B 58 
+E 2 3 O ARG B 57 ? O ARG B 57 N VAL B 77 ? N VAL B 77 
+F 1 2 O ILE B 62 ? O ILE B 62 N GLY B 73 ? N GLY B 73 
+# 
+_struct_site.id                   AC1 
+_struct_site.details              'BINDING SITE FOR RESIDUE ARQ A 401' 
+_struct_site.pdbx_evidence_code   SOFTWARE 
+# 
+loop_
+_struct_site_gen.id 
+_struct_site_gen.site_id 
+_struct_site_gen.pdbx_num_res 
+_struct_site_gen.label_comp_id 
+_struct_site_gen.label_asym_id 
+_struct_site_gen.label_seq_id 
+_struct_site_gen.pdbx_auth_ins_code 
+_struct_site_gen.auth_comp_id 
+_struct_site_gen.auth_asym_id 
+_struct_site_gen.auth_seq_id 
+_struct_site_gen.label_atom_id 
+_struct_site_gen.label_alt_id 
+_struct_site_gen.symmetry 
+_struct_site_gen.details 
+1  AC1 10 ASP A 25 ? ASP A 25  . . 1_555 ? 
+2  AC1 10 GLY A 27 ? GLY A 27  . . 1_555 ? 
+3  AC1 10 ALA A 28 ? ALA A 28  . . 1_555 ? 
+4  AC1 10 ILE A 50 ? ILE A 50  . . 1_555 ? 
+5  AC1 10 HOH D .  ? HOH A 402 . . 1_555 ? 
+6  AC1 10 LEU B 23 ? LEU B 23  . . 1_555 ? 
+7  AC1 10 ASP B 25 ? ASP B 25  . . 1_555 ? 
+8  AC1 10 GLY B 27 ? GLY B 27  . . 1_555 ? 
+9  AC1 10 GLY B 49 ? GLY B 49  . . 1_555 ? 
+10 AC1 10 ILE B 50 ? ILE B 50  . . 1_555 ? 
+# 
+_database_PDB_matrix.entry_id          3AID 
+_database_PDB_matrix.origx[1][1]       1.000000 
+_database_PDB_matrix.origx[1][2]       0.000000 
+_database_PDB_matrix.origx[1][3]       0.000000 
+_database_PDB_matrix.origx[2][1]       0.000000 
+_database_PDB_matrix.origx[2][2]       1.000000 
+_database_PDB_matrix.origx[2][3]       0.000000 
+_database_PDB_matrix.origx[3][1]       0.000000 
+_database_PDB_matrix.origx[3][2]       0.000000 
+_database_PDB_matrix.origx[3][3]       1.000000 
+_database_PDB_matrix.origx_vector[1]   0.00000 
+_database_PDB_matrix.origx_vector[2]   0.00000 
+_database_PDB_matrix.origx_vector[3]   0.00000 
+# 
+_atom_sites.entry_id                    3AID 
+_atom_sites.Cartn_transform_axes        ? 
+_atom_sites.fract_transf_matrix[1][1]   0.018832 
+_atom_sites.fract_transf_matrix[1][2]   0.000000 
+_atom_sites.fract_transf_matrix[1][3]   0.000000 
+_atom_sites.fract_transf_matrix[2][1]   0.000000 
+_atom_sites.fract_transf_matrix[2][2]   0.016393 
+_atom_sites.fract_transf_matrix[2][3]   0.000000 
+_atom_sites.fract_transf_matrix[3][1]   0.000000 
+_atom_sites.fract_transf_matrix[3][2]   0.000000 
+_atom_sites.fract_transf_matrix[3][3]   0.015823 
+_atom_sites.fract_transf_vector[1]      0.00000 
+_atom_sites.fract_transf_vector[2]      0.00000 
+_atom_sites.fract_transf_vector[3]      0.00000 
+# 
+loop_
+_atom_type.symbol 
+N 
+C 
+O 
+H 
+S 
+# 
+loop_
+_atom_site.group_PDB 
+_atom_site.id 
+_atom_site.type_symbol 
+_atom_site.label_atom_id 
+_atom_site.label_alt_id 
+_atom_site.label_comp_id 
+_atom_site.label_asym_id 
+_atom_site.label_entity_id 
+_atom_site.label_seq_id 
+_atom_site.pdbx_PDB_ins_code 
+_atom_site.Cartn_x 
+_atom_site.Cartn_y 
+_atom_site.Cartn_z 
+_atom_site.occupancy 
+_atom_site.B_iso_or_equiv 
+_atom_site.Cartn_x_esd 
+_atom_site.Cartn_y_esd 
+_atom_site.Cartn_z_esd 
+_atom_site.occupancy_esd 
+_atom_site.B_iso_or_equiv_esd 
+_atom_site.pdbx_formal_charge 
+_atom_site.auth_seq_id 
+_atom_site.auth_comp_id 
+_atom_site.auth_asym_id 
+_atom_site.auth_atom_id 
+_atom_site.pdbx_PDB_model_num 
+ATOM   1    N N    . PRO A 1 1  ? -2.555  9.253   34.411 1.00 30.60 ? ? ? ? ? ? 1   PRO A N    1 
+ATOM   2    C CA   . PRO A 1 1  ? -1.620  8.250   33.848 1.00 28.31 ? ? ? ? ? ? 1   PRO A CA   1 
+ATOM   3    C C    . PRO A 1 1  ? -0.108  8.328   33.944 1.00 23.58 ? ? ? ? ? ? 1   PRO A C    1 
+ATOM   4    O O    . PRO A 1 1  ? 0.501   8.910   33.067 1.00 29.57 ? ? ? ? ? ? 1   PRO A O    1 
+ATOM   5    C CB   . PRO A 1 1  ? -2.238  6.879   33.989 1.00 28.94 ? ? ? ? ? ? 1   PRO A CB   1 
+ATOM   6    C CG   . PRO A 1 1  ? -3.624  7.314   33.540 1.00 32.55 ? ? ? ? ? ? 1   PRO A CG   1 
+ATOM   7    C CD   . PRO A 1 1  ? -3.859  8.575   34.395 1.00 34.64 ? ? ? ? ? ? 1   PRO A CD   1 
+ATOM   8    H H2   . PRO A 1 1  ? -2.308  9.752   35.280 0.00 0.00  ? ? ? ? ? ? 1   PRO A H2   1 
+ATOM   9    H H3   . PRO A 1 1  ? -2.623  10.035  33.697 0.00 0.00  ? ? ? ? ? ? 1   PRO A H3   1 
+ATOM   10   N N    . GLN A 1 2  ? 0.519   7.674   34.926 1.00 20.68 ? ? ? ? ? ? 2   GLN A N    1 
+ATOM   11   C CA   . GLN A 1 2  ? 1.942   7.366   34.601 1.00 22.20 ? ? ? ? ? ? 2   GLN A CA   1 
+ATOM   12   C C    . GLN A 1 2  ? 2.286   5.899   34.319 1.00 22.20 ? ? ? ? ? ? 2   GLN A C    1 
+ATOM   13   O O    . GLN A 1 2  ? 2.239   5.053   35.212 1.00 24.91 ? ? ? ? ? ? 2   GLN A O    1 
+ATOM   14   C CB   . GLN A 1 2  ? 3.002   7.941   35.586 1.00 22.73 ? ? ? ? ? ? 2   GLN A CB   1 
+ATOM   15   C CG   . GLN A 1 2  ? 4.462   7.592   35.145 1.00 23.29 ? ? ? ? ? ? 2   GLN A CG   1 
+ATOM   16   C CD   . GLN A 1 2  ? 5.541   8.058   36.132 1.00 23.86 ? ? ? ? ? ? 2   GLN A CD   1 
+ATOM   17   O OE1  . GLN A 1 2  ? 6.166   9.080   35.963 1.00 21.61 ? ? ? ? ? ? 2   GLN A OE1  1 
+ATOM   18   N NE2  . GLN A 1 2  ? 5.815   7.280   37.164 1.00 21.66 ? ? ? ? ? ? 2   GLN A NE2  1 
+ATOM   19   H H    . GLN A 1 2  ? 0.038   7.260   35.695 1.00 15.00 ? ? ? ? ? ? 2   GLN A H    1 
+ATOM   20   H HE21 . GLN A 1 2  ? 6.517   7.687   37.741 1.00 15.00 ? ? ? ? ? ? 2   GLN A HE21 1 
+ATOM   21   H HE22 . GLN A 1 2  ? 5.386   6.401   37.335 1.00 15.00 ? ? ? ? ? ? 2   GLN A HE22 1 
+ATOM   22   N N    . ILE A 1 3  ? 2.606   5.658   33.030 1.00 18.27 ? ? ? ? ? ? 3   ILE A N    1 
+ATOM   23   C CA   . ILE A 1 3  ? 2.930   4.304   32.526 1.00 14.22 ? ? ? ? ? ? 3   ILE A CA   1 
+ATOM   24   C C    . ILE A 1 3  ? 4.436   4.069   32.273 1.00 15.16 ? ? ? ? ? ? 3   ILE A C    1 
+ATOM   25   O O    . ILE A 1 3  ? 5.020   4.591   31.332 1.00 20.12 ? ? ? ? ? ? 3   ILE A O    1 
+ATOM   26   C CB   . ILE A 1 3  ? 2.076   3.977   31.276 1.00 8.81  ? ? ? ? ? ? 3   ILE A CB   1 
+ATOM   27   C CG1  . ILE A 1 3  ? 0.614   4.286   31.565 1.00 6.38  ? ? ? ? ? ? 3   ILE A CG1  1 
+ATOM   28   C CG2  . ILE A 1 3  ? 2.170   2.509   30.873 1.00 3.08  ? ? ? ? ? ? 3   ILE A CG2  1 
+ATOM   29   C CD1  . ILE A 1 3  ? -0.351  3.719   30.518 1.00 10.97 ? ? ? ? ? ? 3   ILE A CD1  1 
+ATOM   30   H H    . ILE A 1 3  ? 2.634   6.454   32.436 1.00 15.00 ? ? ? ? ? ? 3   ILE A H    1 
+ATOM   31   N N    . THR A 1 4  ? 5.050   3.270   33.166 1.00 10.39 ? ? ? ? ? ? 4   THR A N    1 
+ATOM   32   C CA   . THR A 1 4  ? 6.416   2.743   32.935 1.00 10.00 ? ? ? ? ? ? 4   THR A CA   1 
+ATOM   33   C C    . THR A 1 4  ? 6.599   1.452   32.068 1.00 11.66 ? ? ? ? ? ? 4   THR A C    1 
+ATOM   34   O O    . THR A 1 4  ? 5.793   0.527   32.112 1.00 15.69 ? ? ? ? ? ? 4   THR A O    1 
+ATOM   35   C CB   . THR A 1 4  ? 7.056   2.437   34.248 1.00 4.39  ? ? ? ? ? ? 4   THR A CB   1 
+ATOM   36   O OG1  . THR A 1 4  ? 6.473   1.231   34.804 1.00 5.25  ? ? ? ? ? ? 4   THR A OG1  1 
+ATOM   37   C CG2  . THR A 1 4  ? 6.920   3.635   35.165 1.00 2.00  ? ? ? ? ? ? 4   THR A CG2  1 
+ATOM   38   H H    . THR A 1 4  ? 4.492   2.965   33.935 1.00 15.00 ? ? ? ? ? ? 4   THR A H    1 
+ATOM   39   H HG1  . THR A 1 4  ? 5.929   0.815   34.136 1.00 15.00 ? ? ? ? ? ? 4   THR A HG1  1 
+ATOM   40   N N    . LEU A 1 5  ? 7.715   1.398   31.321 1.00 8.84  ? ? ? ? ? ? 5   LEU A N    1 
+ATOM   41   C CA   . LEU A 1 5  ? 7.870   0.420   30.235 1.00 7.65  ? ? ? ? ? ? 5   LEU A CA   1 
+ATOM   42   C C    . LEU A 1 5  ? 8.606   -0.903  30.466 1.00 8.47  ? ? ? ? ? ? 5   LEU A C    1 
+ATOM   43   O O    . LEU A 1 5  ? 9.134   -1.511  29.545 1.00 9.06  ? ? ? ? ? ? 5   LEU A O    1 
+ATOM   44   C CB   . LEU A 1 5  ? 8.534   1.094   29.034 1.00 6.66  ? ? ? ? ? ? 5   LEU A CB   1 
+ATOM   45   C CG   . LEU A 1 5  ? 7.818   2.230   28.311 1.00 9.11  ? ? ? ? ? ? 5   LEU A CG   1 
+ATOM   46   C CD1  . LEU A 1 5  ? 6.305   2.030   28.315 1.00 10.52 ? ? ? ? ? ? 5   LEU A CD1  1 
+ATOM   47   C CD2  . LEU A 1 5  ? 8.236   3.611   28.775 1.00 10.50 ? ? ? ? ? ? 5   LEU A CD2  1 
+ATOM   48   H H    . LEU A 1 5  ? 8.405   2.109   31.468 1.00 15.00 ? ? ? ? ? ? 5   LEU A H    1 
+ATOM   49   N N    . TRP A 1 6  ? 8.646   -1.381  31.725 1.00 13.00 ? ? ? ? ? ? 6   TRP A N    1 
+ATOM   50   C CA   . TRP A 1 6  ? 9.213   -2.750  31.877 1.00 14.24 ? ? ? ? ? ? 6   TRP A CA   1 
+ATOM   51   C C    . TRP A 1 6  ? 8.280   -3.867  31.412 1.00 14.81 ? ? ? ? ? ? 6   TRP A C    1 
+ATOM   52   O O    . TRP A 1 6  ? 8.651   -5.001  31.168 1.00 16.96 ? ? ? ? ? ? 6   TRP A O    1 
+ATOM   53   C CB   . TRP A 1 6  ? 9.687   -3.124  33.289 1.00 14.28 ? ? ? ? ? ? 6   TRP A CB   1 
+ATOM   54   C CG   . TRP A 1 6  ? 10.074  -1.910  34.088 1.00 20.68 ? ? ? ? ? ? 6   TRP A CG   1 
+ATOM   55   C CD1  . TRP A 1 6  ? 9.182   -1.145  34.863 1.00 27.93 ? ? ? ? ? ? 6   TRP A CD1  1 
+ATOM   56   C CD2  . TRP A 1 6  ? 11.333  -1.208  34.201 1.00 21.72 ? ? ? ? ? ? 6   TRP A CD2  1 
+ATOM   57   N NE1  . TRP A 1 6  ? 9.777   -0.041  35.406 1.00 26.52 ? ? ? ? ? ? 6   TRP A NE1  1 
+ATOM   58   C CE2  . TRP A 1 6  ? 11.101  -0.027  35.017 1.00 22.61 ? ? ? ? ? ? 6   TRP A CE2  1 
+ATOM   59   C CE3  . TRP A 1 6  ? 12.617  -1.473  33.714 1.00 16.16 ? ? ? ? ? ? 6   TRP A CE3  1 
+ATOM   60   C CZ2  . TRP A 1 6  ? 12.128  0.887   35.290 1.00 20.31 ? ? ? ? ? ? 6   TRP A CZ2  1 
+ATOM   61   C CZ3  . TRP A 1 6  ? 13.644  -0.553  34.018 1.00 17.45 ? ? ? ? ? ? 6   TRP A CZ3  1 
+ATOM   62   C CH2  . TRP A 1 6  ? 13.406  0.616   34.778 1.00 18.71 ? ? ? ? ? ? 6   TRP A CH2  1 
+ATOM   63   H H    . TRP A 1 6  ? 8.228   -0.834  32.447 1.00 15.00 ? ? ? ? ? ? 6   TRP A H    1 
+ATOM   64   H HE1  . TRP A 1 6  ? 9.317   0.632   35.960 1.00 15.00 ? ? ? ? ? ? 6   TRP A HE1  1 
+ATOM   65   N N    . LYS A 1 7  ? 7.017   -3.454  31.284 1.00 12.93 ? ? ? ? ? ? 7   LYS A N    1 
+ATOM   66   C CA   . LYS A 1 7  ? 5.990   -4.250  30.643 1.00 9.56  ? ? ? ? ? ? 7   LYS A CA   1 
+ATOM   67   C C    . LYS A 1 7  ? 5.420   -3.525  29.460 1.00 11.55 ? ? ? ? ? ? 7   LYS A C    1 
+ATOM   68   O O    . LYS A 1 7  ? 5.478   -2.299  29.399 1.00 12.41 ? ? ? ? ? ? 7   LYS A O    1 
+ATOM   69   C CB   . LYS A 1 7  ? 4.841   -4.432  31.607 1.00 18.71 ? ? ? ? ? ? 7   LYS A CB   1 
+ATOM   70   C CG   . LYS A 1 7  ? 5.137   -5.278  32.839 1.00 28.83 ? ? ? ? ? ? 7   LYS A CG   1 
+ATOM   71   C CD   . LYS A 1 7  ? 3.948   -5.219  33.795 1.00 36.81 ? ? ? ? ? ? 7   LYS A CD   1 
+ATOM   72   C CE   . LYS A 1 7  ? 4.209   -5.975  35.117 1.00 43.42 ? ? ? ? ? ? 7   LYS A CE   1 
+ATOM   73   N NZ   . LYS A 1 7  ? 3.160   -5.652  36.107 1.00 42.34 ? ? ? ? ? ? 7   LYS A NZ   1 
+ATOM   74   H H    . LYS A 1 7  ? 6.799   -2.518  31.545 1.00 15.00 ? ? ? ? ? ? 7   LYS A H    1 
+ATOM   75   H HZ1  . LYS A 1 7  ? 2.887   -4.655  35.991 1.00 15.00 ? ? ? ? ? ? 7   LYS A HZ1  1 
+ATOM   76   H HZ2  . LYS A 1 7  ? 2.331   -6.260  35.944 1.00 15.00 ? ? ? ? ? ? 7   LYS A HZ2  1 
+ATOM   77   H HZ3  . LYS A 1 7  ? 3.527   -5.810  37.067 1.00 15.00 ? ? ? ? ? ? 7   LYS A HZ3  1 
+ATOM   78   N N    . ARG A 1 8  ? 4.801   -4.305  28.535 1.00 12.42 ? ? ? ? ? ? 8   ARG A N    1 
+ATOM   79   C CA   . ARG A 1 8  ? 4.091   -3.587  27.449 1.00 10.97 ? ? ? ? ? ? 8   ARG A CA   1 
+ATOM   80   C C    . ARG A 1 8  ? 3.003   -2.612  27.887 1.00 11.55 ? ? ? ? ? ? 8   ARG A C    1 
+ATOM   81   O O    . ARG A 1 8  ? 2.184   -2.938  28.746 1.00 13.27 ? ? ? ? ? ? 8   ARG A O    1 
+ATOM   82   C CB   . ARG A 1 8  ? 3.384   -4.517  26.488 1.00 9.39  ? ? ? ? ? ? 8   ARG A CB   1 
+ATOM   83   C CG   . ARG A 1 8  ? 4.144   -5.748  26.107 1.00 6.80  ? ? ? ? ? ? 8   ARG A CG   1 
+ATOM   84   C CD   . ARG A 1 8  ? 3.297   -6.581  25.184 1.00 12.73 ? ? ? ? ? ? 8   ARG A CD   1 
+ATOM   85   N NE   . ARG A 1 8  ? 4.151   -7.669  24.790 1.00 28.15 ? ? ? ? ? ? 8   ARG A NE   1 
+ATOM   86   C CZ   . ARG A 1 8  ? 4.343   -8.083  23.521 1.00 36.60 ? ? ? ? ? ? 8   ARG A CZ   1 
+ATOM   87   N NH1  . ARG A 1 8  ? 3.598   -7.690  22.490 1.00 33.53 ? ? ? ? ? ? 8   ARG A NH1  1 
+ATOM   88   N NH2  . ARG A 1 8  ? 5.334   -8.947  23.322 1.00 45.16 ? ? ? ? ? ? 8   ARG A NH2  1 
+ATOM   89   H H    . ARG A 1 8  ? 4.761   -5.287  28.694 1.00 15.00 ? ? ? ? ? ? 8   ARG A H    1 
+ATOM   90   H HE   . ARG A 1 8  ? 4.684   -8.129  25.500 1.00 15.00 ? ? ? ? ? ? 8   ARG A HE   1 
+ATOM   91   H HH11 . ARG A 1 8  ? 2.832   -7.063  22.626 1.00 15.00 ? ? ? ? ? ? 8   ARG A HH11 1 
+ATOM   92   H HH12 . ARG A 1 8  ? 3.812   -8.029  21.574 1.00 15.00 ? ? ? ? ? ? 8   ARG A HH12 1 
+ATOM   93   H HH21 . ARG A 1 8  ? 5.883   -9.253  24.101 1.00 15.00 ? ? ? ? ? ? 8   ARG A HH21 1 
+ATOM   94   H HH22 . ARG A 1 8  ? 5.536   -9.289  22.407 1.00 15.00 ? ? ? ? ? ? 8   ARG A HH22 1 
+ATOM   95   N N    . PRO A 1 9  ? 2.957   -1.418  27.265 1.00 10.22 ? ? ? ? ? ? 9   PRO A N    1 
+ATOM   96   C CA   . PRO A 1 9  ? 1.838   -0.522  27.644 1.00 9.31  ? ? ? ? ? ? 9   PRO A CA   1 
+ATOM   97   C C    . PRO A 1 9  ? 0.443   -0.973  27.113 1.00 9.47  ? ? ? ? ? ? 9   PRO A C    1 
+ATOM   98   O O    . PRO A 1 9  ? -0.016  -0.531  26.071 1.00 12.70 ? ? ? ? ? ? 9   PRO A O    1 
+ATOM   99   C CB   . PRO A 1 9  ? 2.350   0.830   27.118 1.00 7.49  ? ? ? ? ? ? 9   PRO A CB   1 
+ATOM   100  C CG   . PRO A 1 9  ? 3.309   0.489   25.949 1.00 10.39 ? ? ? ? ? ? 9   PRO A CG   1 
+ATOM   101  C CD   . PRO A 1 9  ? 3.886   -0.881  26.272 1.00 7.83  ? ? ? ? ? ? 9   PRO A CD   1 
+ATOM   102  N N    . LEU A 1 10 ? -0.222  -1.893  27.855 1.00 10.28 ? ? ? ? ? ? 10  LEU A N    1 
+ATOM   103  C CA   . LEU A 1 10 ? -1.555  -2.420  27.472 1.00 5.59  ? ? ? ? ? ? 10  LEU A CA   1 
+ATOM   104  C C    . LEU A 1 10 ? -2.725  -1.865  28.254 1.00 6.30  ? ? ? ? ? ? 10  LEU A C    1 
+ATOM   105  O O    . LEU A 1 10 ? -2.737  -1.938  29.472 1.00 9.79  ? ? ? ? ? ? 10  LEU A O    1 
+ATOM   106  C CB   . LEU A 1 10 ? -1.653  -3.892  27.745 1.00 2.00  ? ? ? ? ? ? 10  LEU A CB   1 
+ATOM   107  C CG   . LEU A 1 10 ? -1.056  -4.838  26.734 1.00 2.00  ? ? ? ? ? ? 10  LEU A CG   1 
+ATOM   108  C CD1  . LEU A 1 10 ? -1.127  -6.225  27.327 1.00 2.00  ? ? ? ? ? ? 10  LEU A CD1  1 
+ATOM   109  C CD2  . LEU A 1 10 ? -1.725  -4.792  25.361 1.00 2.00  ? ? ? ? ? ? 10  LEU A CD2  1 
+ATOM   110  H H    . LEU A 1 10 ? 0.241   -2.213  28.683 1.00 15.00 ? ? ? ? ? ? 10  LEU A H    1 
+ATOM   111  N N    . VAL A 1 11 ? -3.701  -1.304  27.534 1.00 8.40  ? ? ? ? ? ? 11  VAL A N    1 
+ATOM   112  C CA   . VAL A 1 11 ? -4.916  -0.688  28.141 1.00 13.91 ? ? ? ? ? ? 11  VAL A CA   1 
+ATOM   113  C C    . VAL A 1 11 ? -6.236  -1.349  27.788 1.00 13.86 ? ? ? ? ? ? 11  VAL A C    1 
+ATOM   114  O O    . VAL A 1 11 ? -6.351  -2.140  26.860 1.00 17.89 ? ? ? ? ? ? 11  VAL A O    1 
+ATOM   115  C CB   . VAL A 1 11 ? -5.114  0.850   27.856 1.00 12.10 ? ? ? ? ? ? 11  VAL A CB   1 
+ATOM   116  C CG1  . VAL A 1 11 ? -4.279  1.777   28.747 1.00 7.44  ? ? ? ? ? ? 11  VAL A CG1  1 
+ATOM   117  C CG2  . VAL A 1 11 ? -5.022  1.221   26.378 1.00 11.10 ? ? ? ? ? ? 11  VAL A CG2  1 
+ATOM   118  H H    . VAL A 1 11 ? -3.481  -1.176  26.579 1.00 15.00 ? ? ? ? ? ? 11  VAL A H    1 
+ATOM   119  N N    . THR A 1 12 ? -7.266  -0.967  28.535 1.00 10.31 ? ? ? ? ? ? 12  THR A N    1 
+ATOM   120  C CA   . THR A 1 12 ? -8.564  -1.409  28.023 1.00 10.43 ? ? ? ? ? ? 12  THR A CA   1 
+ATOM   121  C C    . THR A 1 12 ? -9.308  -0.344  27.224 1.00 11.24 ? ? ? ? ? ? 12  THR A C    1 
+ATOM   122  O O    . THR A 1 12 ? -9.366  0.823   27.604 1.00 10.44 ? ? ? ? ? ? 12  THR A O    1 
+ATOM   123  C CB   . THR A 1 12 ? -9.457  -1.922  29.145 1.00 12.18 ? ? ? ? ? ? 12  THR A CB   1 
+ATOM   124  O OG1  . THR A 1 12 ? -8.702  -2.710  30.069 1.00 17.40 ? ? ? ? ? ? 12  THR A OG1  1 
+ATOM   125  C CG2  . THR A 1 12 ? -10.631 -2.754  28.609 1.00 17.57 ? ? ? ? ? ? 12  THR A CG2  1 
+ATOM   126  H H    . THR A 1 12 ? -7.147  -0.445  29.378 1.00 15.00 ? ? ? ? ? ? 12  THR A H    1 
+ATOM   127  H HG1  . THR A 1 12 ? -8.439  -3.503  29.623 1.00 15.00 ? ? ? ? ? ? 12  THR A HG1  1 
+ATOM   128  N N    . ILE A 1 13 ? -9.871  -0.754  26.084 1.00 9.17  ? ? ? ? ? ? 13  ILE A N    1 
+ATOM   129  C CA   . ILE A 1 13 ? -10.756 0.212   25.415 1.00 12.06 ? ? ? ? ? ? 13  ILE A CA   1 
+ATOM   130  C C    . ILE A 1 13 ? -12.234 -0.216  25.366 1.00 10.83 ? ? ? ? ? ? 13  ILE A C    1 
+ATOM   131  O O    . ILE A 1 13 ? -12.538 -1.399  25.368 1.00 9.79  ? ? ? ? ? ? 13  ILE A O    1 
+ATOM   132  C CB   . ILE A 1 13 ? -10.210 0.567   24.013 1.00 12.82 ? ? ? ? ? ? 13  ILE A CB   1 
+ATOM   133  C CG1  . ILE A 1 13 ? -10.268 -0.673  23.102 1.00 13.26 ? ? ? ? ? ? 13  ILE A CG1  1 
+ATOM   134  C CG2  . ILE A 1 13 ? -8.775  1.089   24.152 1.00 10.61 ? ? ? ? ? ? 13  ILE A CG2  1 
+ATOM   135  C CD1  . ILE A 1 13 ? -9.741  -0.448  21.680 1.00 8.04  ? ? ? ? ? ? 13  ILE A CD1  1 
+ATOM   136  H H    . ILE A 1 13 ? -9.726  -1.672  25.742 1.00 15.00 ? ? ? ? ? ? 13  ILE A H    1 
+ATOM   137  N N    . ARG A 1 14 ? -13.131 0.779   25.310 1.00 11.30 ? ? ? ? ? ? 14  ARG A N    1 
+ATOM   138  C CA   . ARG A 1 14 ? -14.522 0.471   24.896 1.00 12.92 ? ? ? ? ? ? 14  ARG A CA   1 
+ATOM   139  C C    . ARG A 1 14 ? -15.041 1.080   23.583 1.00 10.44 ? ? ? ? ? ? 14  ARG A C    1 
+ATOM   140  O O    . ARG A 1 14 ? -15.093 2.293   23.409 1.00 7.41  ? ? ? ? ? ? 14  ARG A O    1 
+ATOM   141  C CB   . ARG A 1 14 ? -15.504 0.807   26.012 1.00 14.22 ? ? ? ? ? ? 14  ARG A CB   1 
+ATOM   142  C CG   . ARG A 1 14 ? -16.864 0.177   25.793 1.00 17.00 ? ? ? ? ? ? 14  ARG A CG   1 
+ATOM   143  C CD   . ARG A 1 14 ? -17.694 0.101   27.077 1.00 26.96 ? ? ? ? ? ? 14  ARG A CD   1 
+ATOM   144  N NE   . ARG A 1 14 ? -18.008 1.437   27.592 1.00 36.17 ? ? ? ? ? ? 14  ARG A NE   1 
+ATOM   145  C CZ   . ARG A 1 14 ? -19.298 1.876   27.717 1.00 37.70 ? ? ? ? ? ? 14  ARG A CZ   1 
+ATOM   146  N NH1  . ARG A 1 14 ? -20.333 1.094   27.387 1.00 32.95 ? ? ? ? ? ? 14  ARG A NH1  1 
+ATOM   147  N NH2  . ARG A 1 14 ? -19.525 3.107   28.183 1.00 36.64 ? ? ? ? ? ? 14  ARG A NH2  1 
+ATOM   148  H H    . ARG A 1 14 ? -12.790 1.708   25.451 1.00 15.00 ? ? ? ? ? ? 14  ARG A H    1 
+ATOM   149  H HE   . ARG A 1 14 ? -17.264 2.048   27.861 1.00 15.00 ? ? ? ? ? ? 14  ARG A HE   1 
+ATOM   150  H HH11 . ARG A 1 14 ? -20.172 0.168   27.046 1.00 15.00 ? ? ? ? ? ? 14  ARG A HH11 1 
+ATOM   151  H HH12 . ARG A 1 14 ? -21.270 1.431   27.484 1.00 15.00 ? ? ? ? ? ? 14  ARG A HH12 1 
+ATOM   152  H HH21 . ARG A 1 14 ? -18.757 3.696   28.432 1.00 15.00 ? ? ? ? ? ? 14  ARG A HH21 1 
+ATOM   153  H HH22 . ARG A 1 14 ? -20.463 3.436   28.281 1.00 15.00 ? ? ? ? ? ? 14  ARG A HH22 1 
+ATOM   154  N N    . ILE A 1 15 ? -15.430 0.176   22.675 1.00 12.87 ? ? ? ? ? ? 15  ILE A N    1 
+ATOM   155  C CA   . ILE A 1 15 ? -15.898 0.493   21.290 1.00 15.53 ? ? ? ? ? ? 15  ILE A CA   1 
+ATOM   156  C C    . ILE A 1 15 ? -17.205 -0.298  20.877 1.00 18.97 ? ? ? ? ? ? 15  ILE A C    1 
+ATOM   157  O O    . ILE A 1 15 ? -17.352 -1.513  21.048 1.00 18.58 ? ? ? ? ? ? 15  ILE A O    1 
+ATOM   158  C CB   . ILE A 1 15 ? -14.683 0.289   20.287 1.00 11.75 ? ? ? ? ? ? 15  ILE A CB   1 
+ATOM   159  C CG1  . ILE A 1 15 ? -14.865 0.767   18.845 1.00 16.54 ? ? ? ? ? ? 15  ILE A CG1  1 
+ATOM   160  C CG2  . ILE A 1 15 ? -14.203 -1.165  20.176 1.00 8.01  ? ? ? ? ? ? 15  ILE A CG2  1 
+ATOM   161  C CD1  . ILE A 1 15 ? -13.597 0.580   17.968 1.00 8.82  ? ? ? ? ? ? 15  ILE A CD1  1 
+ATOM   162  H H    . ILE A 1 15 ? -15.304 -0.768  22.981 1.00 15.00 ? ? ? ? ? ? 15  ILE A H    1 
+ATOM   163  N N    . GLY A 1 16 ? -18.222 0.426   20.372 1.00 17.76 ? ? ? ? ? ? 16  GLY A N    1 
+ATOM   164  C CA   . GLY A 1 16 ? -19.516 -0.259  20.088 1.00 19.38 ? ? ? ? ? ? 16  GLY A CA   1 
+ATOM   165  C C    . GLY A 1 16 ? -20.301 -1.000  21.233 1.00 24.46 ? ? ? ? ? ? 16  GLY A C    1 
+ATOM   166  O O    . GLY A 1 16 ? -20.991 -1.996  21.018 1.00 24.31 ? ? ? ? ? ? 16  GLY A O    1 
+ATOM   167  H H    . GLY A 1 16 ? -18.033 1.383   20.158 1.00 15.00 ? ? ? ? ? ? 16  GLY A H    1 
+ATOM   168  N N    . GLY A 1 17 ? -20.087 -0.491  22.484 1.00 24.55 ? ? ? ? ? ? 17  GLY A N    1 
+ATOM   169  C CA   . GLY A 1 17 ? -20.430 -1.299  23.661 1.00 24.34 ? ? ? ? ? ? 17  GLY A CA   1 
+ATOM   170  C C    . GLY A 1 17 ? -19.445 -2.433  24.070 1.00 27.45 ? ? ? ? ? ? 17  GLY A C    1 
+ATOM   171  O O    . GLY A 1 17 ? -19.508 -2.983  25.156 1.00 29.91 ? ? ? ? ? ? 17  GLY A O    1 
+ATOM   172  H H    . GLY A 1 17 ? -19.559 0.351   22.553 1.00 15.00 ? ? ? ? ? ? 17  GLY A H    1 
+ATOM   173  N N    . GLN A 1 18 ? -18.495 -2.765  23.170 1.00 26.11 ? ? ? ? ? ? 18  GLN A N    1 
+ATOM   174  C CA   . GLN A 1 18 ? -17.478 -3.803  23.456 1.00 20.99 ? ? ? ? ? ? 18  GLN A CA   1 
+ATOM   175  C C    . GLN A 1 18 ? -16.203 -3.371  24.218 1.00 15.25 ? ? ? ? ? ? 18  GLN A C    1 
+ATOM   176  O O    . GLN A 1 18 ? -15.635 -2.312  23.997 1.00 11.39 ? ? ? ? ? ? 18  GLN A O    1 
+ATOM   177  C CB   . GLN A 1 18 ? -17.005 -4.489  22.166 1.00 23.80 ? ? ? ? ? ? 18  GLN A CB   1 
+ATOM   178  C CG   . GLN A 1 18 ? -18.029 -4.623  21.041 1.00 32.40 ? ? ? ? ? ? 18  GLN A CG   1 
+ATOM   179  C CD   . GLN A 1 18 ? -19.152 -5.530  21.478 1.00 38.02 ? ? ? ? ? ? 18  GLN A CD   1 
+ATOM   180  O OE1  . GLN A 1 18 ? -18.938 -6.689  21.796 1.00 37.03 ? ? ? ? ? ? 18  GLN A OE1  1 
+ATOM   181  N NE2  . GLN A 1 18 ? -20.364 -4.962  21.485 1.00 39.34 ? ? ? ? ? ? 18  GLN A NE2  1 
+ATOM   182  H H    . GLN A 1 18 ? -18.474 -2.254  22.318 1.00 15.00 ? ? ? ? ? ? 18  GLN A H    1 
+ATOM   183  H HE21 . GLN A 1 18 ? -21.093 -5.567  21.790 1.00 15.00 ? ? ? ? ? ? 18  GLN A HE21 1 
+ATOM   184  H HE22 . GLN A 1 18 ? -20.563 -4.026  21.197 1.00 15.00 ? ? ? ? ? ? 18  GLN A HE22 1 
+ATOM   185  N N    . LEU A 1 19 ? -15.782 -4.293  25.086 1.00 11.19 ? ? ? ? ? ? 19  LEU A N    1 
+ATOM   186  C CA   . LEU A 1 19 ? -14.556 -4.231  25.893 1.00 13.09 ? ? ? ? ? ? 19  LEU A CA   1 
+ATOM   187  C C    . LEU A 1 19 ? -13.336 -5.013  25.346 1.00 15.36 ? ? ? ? ? ? 19  LEU A C    1 
+ATOM   188  O O    . LEU A 1 19 ? -13.250 -6.240  25.418 1.00 17.95 ? ? ? ? ? ? 19  LEU A O    1 
+ATOM   189  C CB   . LEU A 1 19 ? -14.906 -4.687  27.338 1.00 11.59 ? ? ? ? ? ? 19  LEU A CB   1 
+ATOM   190  C CG   . LEU A 1 19 ? -14.624 -3.661  28.457 1.00 12.93 ? ? ? ? ? ? 19  LEU A CG   1 
+ATOM   191  C CD1  . LEU A 1 19 ? -14.946 -2.235  28.030 1.00 11.72 ? ? ? ? ? ? 19  LEU A CD1  1 
+ATOM   192  C CD2  . LEU A 1 19 ? -15.342 -3.985  29.758 1.00 11.09 ? ? ? ? ? ? 19  LEU A CD2  1 
+ATOM   193  H H    . LEU A 1 19 ? -16.371 -5.096  25.148 1.00 15.00 ? ? ? ? ? ? 19  LEU A H    1 
+ATOM   194  N N    . LYS A 1 20 ? -12.370 -4.247  24.790 1.00 14.09 ? ? ? ? ? ? 20  LYS A N    1 
+ATOM   195  C CA   . LYS A 1 20 ? -11.142 -4.882  24.258 1.00 14.64 ? ? ? ? ? ? 20  LYS A CA   1 
+ATOM   196  C C    . LYS A 1 20 ? -9.802  -4.451  24.908 1.00 14.53 ? ? ? ? ? ? 20  LYS A C    1 
+ATOM   197  O O    . LYS A 1 20 ? -9.642  -3.401  25.505 1.00 12.98 ? ? ? ? ? ? 20  LYS A O    1 
+ATOM   198  C CB   . LYS A 1 20 ? -11.043 -4.676  22.726 1.00 17.47 ? ? ? ? ? ? 20  LYS A CB   1 
+ATOM   199  C CG   . LYS A 1 20 ? -12.017 -5.389  21.788 1.00 19.14 ? ? ? ? ? ? 20  LYS A CG   1 
+ATOM   200  C CD   . LYS A 1 20 ? -11.772 -5.048  20.311 1.00 24.53 ? ? ? ? ? ? 20  LYS A CD   1 
+ATOM   201  C CE   . LYS A 1 20 ? -11.560 -6.280  19.383 1.00 29.82 ? ? ? ? ? ? 20  LYS A CE   1 
+ATOM   202  N NZ   . LYS A 1 20 ? -11.034 -5.893  18.044 1.00 29.67 ? ? ? ? ? ? 20  LYS A NZ   1 
+ATOM   203  H H    . LYS A 1 20 ? -12.518 -3.255  24.813 1.00 15.00 ? ? ? ? ? ? 20  LYS A H    1 
+ATOM   204  H HZ1  . LYS A 1 20 ? -11.563 -5.071  17.687 1.00 15.00 ? ? ? ? ? ? 20  LYS A HZ1  1 
+ATOM   205  H HZ2  . LYS A 1 20 ? -10.029 -5.641  18.136 1.00 15.00 ? ? ? ? ? ? 20  LYS A HZ2  1 
+ATOM   206  H HZ3  . LYS A 1 20 ? -11.132 -6.685  17.378 1.00 15.00 ? ? ? ? ? ? 20  LYS A HZ3  1 
+ATOM   207  N N    . GLU A 1 21 ? -8.793  -5.297  24.735 1.00 17.16 ? ? ? ? ? ? 21  GLU A N    1 
+ATOM   208  C CA   . GLU A 1 21 ? -7.435  -4.835  25.101 1.00 19.20 ? ? ? ? ? ? 21  GLU A CA   1 
+ATOM   209  C C    . GLU A 1 21 ? -6.558  -4.227  23.984 1.00 16.65 ? ? ? ? ? ? 21  GLU A C    1 
+ATOM   210  O O    . GLU A 1 21 ? -6.418  -4.773  22.892 1.00 14.72 ? ? ? ? ? ? 21  GLU A O    1 
+ATOM   211  C CB   . GLU A 1 21 ? -6.673  -5.991  25.757 1.00 27.98 ? ? ? ? ? ? 21  GLU A CB   1 
+ATOM   212  C CG   . GLU A 1 21 ? -5.828  -5.575  26.971 1.00 36.72 ? ? ? ? ? ? 21  GLU A CG   1 
+ATOM   213  C CD   . GLU A 1 21 ? -6.619  -5.622  28.289 1.00 40.40 ? ? ? ? ? ? 21  GLU A CD   1 
+ATOM   214  O OE1  . GLU A 1 21 ? -7.802  -5.261  28.334 1.00 40.04 ? ? ? ? ? ? 21  GLU A OE1  1 
+ATOM   215  O OE2  . GLU A 1 21 ? -6.026  -6.027  29.287 1.00 43.31 ? ? ? ? ? ? 21  GLU A OE2  1 
+ATOM   216  H H    . GLU A 1 21 ? -8.967  -6.156  24.259 1.00 15.00 ? ? ? ? ? ? 21  GLU A H    1 
+ATOM   217  N N    . ALA A 1 22 ? -5.972  -3.066  24.276 1.00 14.75 ? ? ? ? ? ? 22  ALA A N    1 
+ATOM   218  C CA   . ALA A 1 22 ? -5.100  -2.434  23.260 1.00 11.83 ? ? ? ? ? ? 22  ALA A CA   1 
+ATOM   219  C C    . ALA A 1 22 ? -3.705  -1.932  23.759 1.00 9.55  ? ? ? ? ? ? 22  ALA A C    1 
+ATOM   220  O O    . ALA A 1 22 ? -3.453  -1.775  24.948 1.00 7.28  ? ? ? ? ? ? 22  ALA A O    1 
+ATOM   221  C CB   . ALA A 1 22 ? -5.865  -1.280  22.617 1.00 11.78 ? ? ? ? ? ? 22  ALA A CB   1 
+ATOM   222  H H    . ALA A 1 22 ? -6.107  -2.677  25.179 1.00 15.00 ? ? ? ? ? ? 22  ALA A H    1 
+ATOM   223  N N    . LEU A 1 23 ? -2.787  -1.711  22.805 1.00 5.96  ? ? ? ? ? ? 23  LEU A N    1 
+ATOM   224  C CA   . LEU A 1 23 ? -1.397  -1.289  23.114 1.00 4.12  ? ? ? ? ? ? 23  LEU A CA   1 
+ATOM   225  C C    . LEU A 1 23 ? -1.118  0.146   22.698 1.00 2.00  ? ? ? ? ? ? 23  LEU A C    1 
+ATOM   226  O O    . LEU A 1 23 ? -1.441  0.552   21.586 1.00 2.00  ? ? ? ? ? ? 23  LEU A O    1 
+ATOM   227  C CB   . LEU A 1 23 ? -0.438  -2.253  22.366 1.00 4.90  ? ? ? ? ? ? 23  LEU A CB   1 
+ATOM   228  C CG   . LEU A 1 23 ? 1.083   -2.186  22.476 1.00 2.00  ? ? ? ? ? ? 23  LEU A CG   1 
+ATOM   229  C CD1  . LEU A 1 23 ? 1.571   -2.706  23.809 1.00 7.34  ? ? ? ? ? ? 23  LEU A CD1  1 
+ATOM   230  C CD2  . LEU A 1 23 ? 1.744   -3.023  21.405 1.00 3.18  ? ? ? ? ? ? 23  LEU A CD2  1 
+ATOM   231  H H    . LEU A 1 23 ? -3.068  -1.872  21.862 1.00 15.00 ? ? ? ? ? ? 23  LEU A H    1 
+ATOM   232  N N    . LEU A 1 24 ? -0.537  0.896   23.624 1.00 2.00  ? ? ? ? ? ? 24  LEU A N    1 
+ATOM   233  C CA   . LEU A 1 24 ? -0.196  2.267   23.300 1.00 2.00  ? ? ? ? ? ? 24  LEU A CA   1 
+ATOM   234  C C    . LEU A 1 24 ? 1.124   2.367   22.612 1.00 3.88  ? ? ? ? ? ? 24  LEU A C    1 
+ATOM   235  O O    . LEU A 1 24 ? 2.176   2.052   23.152 1.00 6.52  ? ? ? ? ? ? 24  LEU A O    1 
+ATOM   236  C CB   . LEU A 1 24 ? -0.090  3.152   24.536 1.00 9.50  ? ? ? ? ? ? 24  LEU A CB   1 
+ATOM   237  C CG   . LEU A 1 24 ? -1.255  3.055   25.535 1.00 15.22 ? ? ? ? ? ? 24  LEU A CG   1 
+ATOM   238  C CD1  . LEU A 1 24 ? -0.973  3.913   26.770 1.00 12.11 ? ? ? ? ? ? 24  LEU A CD1  1 
+ATOM   239  C CD2  . LEU A 1 24 ? -2.622  3.353   24.899 1.00 12.26 ? ? ? ? ? ? 24  LEU A CD2  1 
+ATOM   240  H H    . LEU A 1 24 ? -0.281  0.454   24.486 1.00 15.00 ? ? ? ? ? ? 24  LEU A H    1 
+ATOM   241  N N    . ASP A 1 25 ? 1.038   2.790   21.357 1.00 7.69  ? ? ? ? ? ? 25  ASP A N    1 
+ATOM   242  C CA   . ASP A 1 25 ? 2.150   2.485   20.441 1.00 7.59  ? ? ? ? ? ? 25  ASP A CA   1 
+ATOM   243  C C    . ASP A 1 25 ? 2.638   3.731   19.715 1.00 7.44  ? ? ? ? ? ? 25  ASP A C    1 
+ATOM   244  O O    . ASP A 1 25 ? 2.305   3.987   18.574 1.00 8.42  ? ? ? ? ? ? 25  ASP A O    1 
+ATOM   245  C CB   . ASP A 1 25 ? 1.693   1.332   19.491 1.00 10.29 ? ? ? ? ? ? 25  ASP A CB   1 
+ATOM   246  C CG   . ASP A 1 25 ? 2.634   0.934   18.354 1.00 14.25 ? ? ? ? ? ? 25  ASP A CG   1 
+ATOM   247  O OD1  . ASP A 1 25 ? 3.520   1.687   17.966 1.00 15.67 ? ? ? ? ? ? 25  ASP A OD1  1 
+ATOM   248  O OD2  . ASP A 1 25 ? 2.465   -0.161  17.838 1.00 16.99 ? ? ? ? ? ? 25  ASP A OD2  1 
+ATOM   249  H H    . ASP A 1 25 ? 0.142   3.095   21.017 1.00 15.00 ? ? ? ? ? ? 25  ASP A H    1 
+ATOM   250  N N    . THR A 1 26 ? 3.487   4.495   20.404 1.00 5.41  ? ? ? ? ? ? 26  THR A N    1 
+ATOM   251  C CA   . THR A 1 26 ? 3.974   5.754   19.819 1.00 2.13  ? ? ? ? ? ? 26  THR A CA   1 
+ATOM   252  C C    . THR A 1 26 ? 4.681   5.739   18.455 1.00 2.64  ? ? ? ? ? ? 26  THR A C    1 
+ATOM   253  O O    . THR A 1 26 ? 4.739   6.713   17.725 1.00 4.71  ? ? ? ? ? ? 26  THR A O    1 
+ATOM   254  C CB   . THR A 1 26 ? 4.908   6.402   20.819 1.00 3.16  ? ? ? ? ? ? 26  THR A CB   1 
+ATOM   255  O OG1  . THR A 1 26 ? 6.075   5.582   21.010 1.00 10.74 ? ? ? ? ? ? 26  THR A OG1  1 
+ATOM   256  C CG2  . THR A 1 26 ? 4.172   6.524   22.144 1.00 6.50  ? ? ? ? ? ? 26  THR A CG2  1 
+ATOM   257  H H    . THR A 1 26 ? 3.761   4.193   21.320 1.00 15.00 ? ? ? ? ? ? 26  THR A H    1 
+ATOM   258  H HG1  . THR A 1 26 ? 6.833   6.097   20.712 1.00 15.00 ? ? ? ? ? ? 26  THR A HG1  1 
+ATOM   259  N N    . GLY A 1 27 ? 5.240   4.582   18.101 1.00 3.99  ? ? ? ? ? ? 27  GLY A N    1 
+ATOM   260  C CA   . GLY A 1 27 ? 5.764   4.489   16.717 1.00 5.22  ? ? ? ? ? ? 27  GLY A CA   1 
+ATOM   261  C C    . GLY A 1 27 ? 4.807   4.080   15.556 1.00 4.61  ? ? ? ? ? ? 27  GLY A C    1 
+ATOM   262  O O    . GLY A 1 27 ? 5.169   3.927   14.399 1.00 3.35  ? ? ? ? ? ? 27  GLY A O    1 
+ATOM   263  H H    . GLY A 1 27 ? 5.207   3.817   18.736 1.00 15.00 ? ? ? ? ? ? 27  GLY A H    1 
+ATOM   264  N N    . ALA A 1 28 ? 3.519   3.982   15.911 1.00 6.91  ? ? ? ? ? ? 28  ALA A N    1 
+ATOM   265  C CA   . ALA A 1 28 ? 2.455   3.921   14.904 1.00 3.02  ? ? ? ? ? ? 28  ALA A CA   1 
+ATOM   266  C C    . ALA A 1 28 ? 1.731   5.256   14.687 1.00 3.42  ? ? ? ? ? ? 28  ALA A C    1 
+ATOM   267  O O    . ALA A 1 28 ? 1.156   5.870   15.572 1.00 3.02  ? ? ? ? ? ? 28  ALA A O    1 
+ATOM   268  C CB   . ALA A 1 28 ? 1.433   2.831   15.275 1.00 2.00  ? ? ? ? ? ? 28  ALA A CB   1 
+ATOM   269  H H    . ALA A 1 28 ? 3.297   4.070   16.878 1.00 15.00 ? ? ? ? ? ? 28  ALA A H    1 
+ATOM   270  N N    . ASP A 1 29 ? 1.735   5.695   13.417 1.00 3.92  ? ? ? ? ? ? 29  ASP A N    1 
+ATOM   271  C CA   . ASP A 1 29 ? 0.961   6.906   13.082 1.00 6.42  ? ? ? ? ? ? 29  ASP A CA   1 
+ATOM   272  C C    . ASP A 1 29 ? -0.564  6.870   13.321 1.00 6.90  ? ? ? ? ? ? 29  ASP A C    1 
+ATOM   273  O O    . ASP A 1 29 ? -1.237  7.831   13.680 1.00 7.18  ? ? ? ? ? ? 29  ASP A O    1 
+ATOM   274  C CB   . ASP A 1 29 ? 1.214   7.334   11.621 1.00 10.78 ? ? ? ? ? ? 29  ASP A CB   1 
+ATOM   275  C CG   . ASP A 1 29 ? 2.652   7.723   11.241 1.00 16.60 ? ? ? ? ? ? 29  ASP A CG   1 
+ATOM   276  O OD1  . ASP A 1 29 ? 3.473   8.024   12.119 1.00 16.61 ? ? ? ? ? ? 29  ASP A OD1  1 
+ATOM   277  O OD2  . ASP A 1 29 ? 2.937   7.729   10.035 1.00 19.82 ? ? ? ? ? ? 29  ASP A OD2  1 
+ATOM   278  H H    . ASP A 1 29 ? 2.329   5.189   12.788 1.00 15.00 ? ? ? ? ? ? 29  ASP A H    1 
+ATOM   279  N N    . ASP A 1 30 ? -1.060  5.654   13.068 1.00 10.14 ? ? ? ? ? ? 30  ASP A N    1 
+ATOM   280  C CA   . ASP A 1 30 ? -2.488  5.277   13.093 1.00 9.04  ? ? ? ? ? ? 30  ASP A CA   1 
+ATOM   281  C C    . ASP A 1 30 ? -2.819  4.094   14.037 1.00 10.66 ? ? ? ? ? ? 30  ASP A C    1 
+ATOM   282  O O    . ASP A 1 30 ? -1.961  3.353   14.529 1.00 10.32 ? ? ? ? ? ? 30  ASP A O    1 
+ATOM   283  C CB   . ASP A 1 30 ? -3.013  4.874   11.694 1.00 8.49  ? ? ? ? ? ? 30  ASP A CB   1 
+ATOM   284  C CG   . ASP A 1 30 ? -2.604  5.771   10.511 1.00 12.48 ? ? ? ? ? ? 30  ASP A CG   1 
+ATOM   285  O OD1  . ASP A 1 30 ? -2.969  6.951   10.471 1.00 13.46 ? ? ? ? ? ? 30  ASP A OD1  1 
+ATOM   286  O OD2  . ASP A 1 30 ? -1.929  5.277   9.606  1.00 14.26 ? ? ? ? ? ? 30  ASP A OD2  1 
+ATOM   287  H H    . ASP A 1 30 ? -0.378  4.955   12.866 1.00 15.00 ? ? ? ? ? ? 30  ASP A H    1 
+ATOM   288  N N    . THR A 1 31 ? -4.147  3.987   14.228 1.00 10.75 ? ? ? ? ? ? 31  THR A N    1 
+ATOM   289  C CA   . THR A 1 31 ? -4.846  3.005   15.081 1.00 8.58  ? ? ? ? ? ? 31  THR A CA   1 
+ATOM   290  C C    . THR A 1 31 ? -5.458  1.897   14.250 1.00 14.08 ? ? ? ? ? ? 31  THR A C    1 
+ATOM   291  O O    . THR A 1 31 ? -6.255  2.173   13.366 1.00 17.64 ? ? ? ? ? ? 31  THR A O    1 
+ATOM   292  C CB   . THR A 1 31 ? -5.964  3.748   15.851 1.00 8.52  ? ? ? ? ? ? 31  THR A CB   1 
+ATOM   293  O OG1  . THR A 1 31 ? -5.386  4.814   16.619 1.00 5.59  ? ? ? ? ? ? 31  THR A OG1  1 
+ATOM   294  C CG2  . THR A 1 31 ? -6.900  2.920   16.750 1.00 5.14  ? ? ? ? ? ? 31  THR A CG2  1 
+ATOM   295  H H    . THR A 1 31 ? -4.696  4.667   13.750 1.00 15.00 ? ? ? ? ? ? 31  THR A H    1 
+ATOM   296  H HG1  . THR A 1 31 ? -5.542  5.620   16.140 1.00 15.00 ? ? ? ? ? ? 31  THR A HG1  1 
+ATOM   297  N N    . VAL A 1 32 ? -5.041  0.651   14.549 1.00 14.57 ? ? ? ? ? ? 32  VAL A N    1 
+ATOM   298  C CA   . VAL A 1 32 ? -5.394  -0.599  13.818 1.00 11.51 ? ? ? ? ? ? 32  VAL A CA   1 
+ATOM   299  C C    . VAL A 1 32 ? -5.834  -1.722  14.783 1.00 12.42 ? ? ? ? ? ? 32  VAL A C    1 
+ATOM   300  O O    . VAL A 1 32 ? -5.219  -2.060  15.809 1.00 9.55  ? ? ? ? ? ? 32  VAL A O    1 
+ATOM   301  C CB   . VAL A 1 32 ? -4.226  -1.172  12.961 1.00 11.77 ? ? ? ? ? ? 32  VAL A CB   1 
+ATOM   302  C CG1  . VAL A 1 32 ? -4.659  -2.391  12.146 1.00 7.51  ? ? ? ? ? ? 32  VAL A CG1  1 
+ATOM   303  C CG2  . VAL A 1 32 ? -3.615  -0.156  11.996 1.00 9.56  ? ? ? ? ? ? 32  VAL A CG2  1 
+ATOM   304  H H    . VAL A 1 32 ? -4.480  0.606   15.379 1.00 15.00 ? ? ? ? ? ? 32  VAL A H    1 
+ATOM   305  N N    . LEU A 1 33 ? -6.996  -2.262  14.399 1.00 8.46  ? ? ? ? ? ? 33  LEU A N    1 
+ATOM   306  C CA   . LEU A 1 33 ? -7.736  -3.086  15.361 1.00 6.71  ? ? ? ? ? ? 33  LEU A CA   1 
+ATOM   307  C C    . LEU A 1 33 ? -8.115  -4.411  14.697 1.00 5.60  ? ? ? ? ? ? 33  LEU A C    1 
+ATOM   308  O O    . LEU A 1 33 ? -8.200  -4.467  13.472 1.00 5.00  ? ? ? ? ? ? 33  LEU A O    1 
+ATOM   309  C CB   . LEU A 1 33 ? -8.939  -2.216  15.805 1.00 9.14  ? ? ? ? ? ? 33  LEU A CB   1 
+ATOM   310  C CG   . LEU A 1 33 ? -9.079  -1.598  17.233 1.00 11.97 ? ? ? ? ? ? 33  LEU A CG   1 
+ATOM   311  C CD1  . LEU A 1 33 ? -7.885  -0.913  17.897 1.00 8.88  ? ? ? ? ? ? 33  LEU A CD1  1 
+ATOM   312  C CD2  . LEU A 1 33 ? -10.185 -0.573  17.172 1.00 15.65 ? ? ? ? ? ? 33  LEU A CD2  1 
+ATOM   313  H H    . LEU A 1 33 ? -7.396  -1.982  13.525 1.00 15.00 ? ? ? ? ? ? 33  LEU A H    1 
+ATOM   314  N N    . GLU A 1 34 ? -8.299  -5.481  15.493 1.00 6.68  ? ? ? ? ? ? 34  GLU A N    1 
+ATOM   315  C CA   . GLU A 1 34 ? -8.591  -6.789  14.850 1.00 10.45 ? ? ? ? ? ? 34  GLU A CA   1 
+ATOM   316  C C    . GLU A 1 34 ? -9.937  -6.870  14.168 1.00 11.56 ? ? ? ? ? ? 34  GLU A C    1 
+ATOM   317  O O    . GLU A 1 34 ? -10.780 -6.017  14.371 1.00 13.54 ? ? ? ? ? ? 34  GLU A O    1 
+ATOM   318  C CB   . GLU A 1 34 ? -8.470  -7.969  15.820 1.00 14.09 ? ? ? ? ? ? 34  GLU A CB   1 
+ATOM   319  C CG   . GLU A 1 34 ? -7.056  -8.084  16.443 1.00 24.30 ? ? ? ? ? ? 34  GLU A CG   1 
+ATOM   320  C CD   . GLU A 1 34 ? -7.025  -8.905  17.749 1.00 33.54 ? ? ? ? ? ? 34  GLU A CD   1 
+ATOM   321  O OE1  . GLU A 1 34 ? -8.068  -9.169  18.379 1.00 35.23 ? ? ? ? ? ? 34  GLU A OE1  1 
+ATOM   322  O OE2  . GLU A 1 34 ? -5.919  -9.262  18.145 1.00 34.97 ? ? ? ? ? ? 34  GLU A OE2  1 
+ATOM   323  H H    . GLU A 1 34 ? -8.257  -5.324  16.478 1.00 15.00 ? ? ? ? ? ? 34  GLU A H    1 
+ATOM   324  N N    . GLU A 1 35 ? -10.144 -7.918  13.360 1.00 15.87 ? ? ? ? ? ? 35  GLU A N    1 
+ATOM   325  C CA   . GLU A 1 35 ? -11.484 -8.118  12.720 1.00 20.76 ? ? ? ? ? ? 35  GLU A CA   1 
+ATOM   326  C C    . GLU A 1 35 ? -12.751 -7.880  13.549 1.00 19.68 ? ? ? ? ? ? 35  GLU A C    1 
+ATOM   327  O O    . GLU A 1 35 ? -13.089 -8.704  14.391 1.00 23.35 ? ? ? ? ? ? 35  GLU A O    1 
+ATOM   328  C CB   . GLU A 1 35 ? -11.714 -9.549  12.214 1.00 20.31 ? ? ? ? ? ? 35  GLU A CB   1 
+ATOM   329  C CG   . GLU A 1 35 ? -11.549 -9.697  10.718 1.00 30.20 ? ? ? ? ? ? 35  GLU A CG   1 
+ATOM   330  C CD   . GLU A 1 35 ? -12.383 -8.701  9.949  1.00 39.71 ? ? ? ? ? ? 35  GLU A CD   1 
+ATOM   331  O OE1  . GLU A 1 35 ? -13.609 -8.709  10.089 1.00 43.68 ? ? ? ? ? ? 35  GLU A OE1  1 
+ATOM   332  O OE2  . GLU A 1 35 ? -11.784 -7.927  9.198  1.00 46.22 ? ? ? ? ? ? 35  GLU A OE2  1 
+ATOM   333  H H    . GLU A 1 35 ? -9.364  -8.507  13.177 1.00 15.00 ? ? ? ? ? ? 35  GLU A H    1 
+ATOM   334  N N    . MET A 1 36 ? -13.447 -6.776  13.230 1.00 13.95 ? ? ? ? ? ? 36  MET A N    1 
+ATOM   335  C CA   . MET A 1 36 ? -14.799 -6.605  13.769 1.00 10.73 ? ? ? ? ? ? 36  MET A CA   1 
+ATOM   336  C C    . MET A 1 36 ? -15.834 -5.918  12.828 1.00 13.63 ? ? ? ? ? ? 36  MET A C    1 
+ATOM   337  O O    . MET A 1 36 ? -15.547 -5.316  11.794 1.00 11.97 ? ? ? ? ? ? 36  MET A O    1 
+ATOM   338  C CB   . MET A 1 36 ? -14.754 -5.925  15.136 1.00 6.21  ? ? ? ? ? ? 36  MET A CB   1 
+ATOM   339  C CG   . MET A 1 36 ? -14.475 -4.427  14.916 1.00 14.27 ? ? ? ? ? ? 36  MET A CG   1 
+ATOM   340  S SD   . MET A 1 36 ? -14.218 -3.469  16.396 1.00 15.34 ? ? ? ? ? ? 36  MET A SD   1 
+ATOM   341  C CE   . MET A 1 36 ? -15.640 -3.903  17.405 1.00 13.96 ? ? ? ? ? ? 36  MET A CE   1 
+ATOM   342  H H    . MET A 1 36 ? -13.002 -6.089  12.656 1.00 15.00 ? ? ? ? ? ? 36  MET A H    1 
+ATOM   343  N N    . ASN A 1 37 ? -17.086 -6.053  13.291 1.00 11.98 ? ? ? ? ? ? 37  ASN A N    1 
+ATOM   344  C CA   . ASN A 1 37 ? -18.179 -5.371  12.623 1.00 13.42 ? ? ? ? ? ? 37  ASN A CA   1 
+ATOM   345  C C    . ASN A 1 37 ? -18.578 -4.047  13.255 1.00 16.43 ? ? ? ? ? ? 37  ASN A C    1 
+ATOM   346  O O    . ASN A 1 37 ? -19.012 -3.954  14.394 1.00 16.51 ? ? ? ? ? ? 37  ASN A O    1 
+ATOM   347  C CB   . ASN A 1 37 ? -19.375 -6.301  12.537 1.00 16.24 ? ? ? ? ? ? 37  ASN A CB   1 
+ATOM   348  C CG   . ASN A 1 37 ? -18.994 -7.301  11.471 1.00 23.68 ? ? ? ? ? ? 37  ASN A CG   1 
+ATOM   349  O OD1  . ASN A 1 37 ? -18.624 -6.954  10.357 1.00 32.36 ? ? ? ? ? ? 37  ASN A OD1  1 
+ATOM   350  N ND2  . ASN A 1 37 ? -19.029 -8.579  11.848 1.00 18.92 ? ? ? ? ? ? 37  ASN A ND2  1 
+ATOM   351  H H    . ASN A 1 37 ? -17.210 -6.545  14.147 1.00 15.00 ? ? ? ? ? ? 37  ASN A H    1 
+ATOM   352  H HD21 . ASN A 1 37 ? -18.634 -9.172  11.152 1.00 15.00 ? ? ? ? ? ? 37  ASN A HD21 1 
+ATOM   353  H HD22 . ASN A 1 37 ? -19.424 -8.895  12.704 1.00 15.00 ? ? ? ? ? ? 37  ASN A HD22 1 
+ATOM   354  N N    . LEU A 1 38 ? -18.379 -3.018  12.440 1.00 16.56 ? ? ? ? ? ? 38  LEU A N    1 
+ATOM   355  C CA   . LEU A 1 38 ? -18.704 -1.681  12.902 1.00 15.78 ? ? ? ? ? ? 38  LEU A CA   1 
+ATOM   356  C C    . LEU A 1 38 ? -19.693 -1.009  11.938 1.00 19.85 ? ? ? ? ? ? 38  LEU A C    1 
+ATOM   357  O O    . LEU A 1 38 ? -19.680 -1.251  10.724 1.00 20.78 ? ? ? ? ? ? 38  LEU A O    1 
+ATOM   358  C CB   . LEU A 1 38 ? -17.348 -0.970  13.021 1.00 14.49 ? ? ? ? ? ? 38  LEU A CB   1 
+ATOM   359  C CG   . LEU A 1 38 ? -16.858 -0.246  14.307 1.00 8.64  ? ? ? ? ? ? 38  LEU A CG   1 
+ATOM   360  C CD1  . LEU A 1 38 ? -17.074 -0.915  15.666 1.00 5.75  ? ? ? ? ? ? 38  LEU A CD1  1 
+ATOM   361  C CD2  . LEU A 1 38 ? -15.366 -0.009  14.154 1.00 5.18  ? ? ? ? ? ? 38  LEU A CD2  1 
+ATOM   362  H H    . LEU A 1 38 ? -17.966 -3.206  11.549 1.00 15.00 ? ? ? ? ? ? 38  LEU A H    1 
+ATOM   363  N N    . PRO A 1 39 ? -20.594 -0.180  12.534 1.00 22.42 ? ? ? ? ? ? 39  PRO A N    1 
+ATOM   364  C CA   . PRO A 1 39 ? -21.611 0.588   11.771 1.00 26.77 ? ? ? ? ? ? 39  PRO A CA   1 
+ATOM   365  C C    . PRO A 1 39 ? -21.130 1.539   10.665 1.00 29.54 ? ? ? ? ? ? 39  PRO A C    1 
+ATOM   366  O O    . PRO A 1 39 ? -20.396 2.503   10.868 1.00 29.99 ? ? ? ? ? ? 39  PRO A O    1 
+ATOM   367  C CB   . PRO A 1 39 ? -22.332 1.421   12.823 1.00 24.85 ? ? ? ? ? ? 39  PRO A CB   1 
+ATOM   368  C CG   . PRO A 1 39 ? -22.072 0.681   14.122 1.00 28.76 ? ? ? ? ? ? 39  PRO A CG   1 
+ATOM   369  C CD   . PRO A 1 39 ? -20.699 0.052   13.959 1.00 21.86 ? ? ? ? ? ? 39  PRO A CD   1 
+ATOM   370  N N    . GLY A 1 40 ? -21.657 1.274   9.478  1.00 28.51 ? ? ? ? ? ? 40  GLY A N    1 
+ATOM   371  C CA   . GLY A 1 40 ? -21.516 2.378   8.526  1.00 28.87 ? ? ? ? ? ? 40  GLY A CA   1 
+ATOM   372  C C    . GLY A 1 40 ? -20.618 2.162   7.311  1.00 30.87 ? ? ? ? ? ? 40  GLY A C    1 
+ATOM   373  O O    . GLY A 1 40 ? -20.231 1.070   6.911  1.00 29.78 ? ? ? ? ? ? 40  GLY A O    1 
+ATOM   374  H H    . GLY A 1 40 ? -22.057 0.383   9.286  1.00 15.00 ? ? ? ? ? ? 40  GLY A H    1 
+ATOM   375  N N    . LYS A 1 41 ? -20.343 3.293   6.680  1.00 33.12 ? ? ? ? ? ? 41  LYS A N    1 
+ATOM   376  C CA   . LYS A 1 41 ? -19.625 3.137   5.415  1.00 37.91 ? ? ? ? ? ? 41  LYS A CA   1 
+ATOM   377  C C    . LYS A 1 41 ? -18.101 3.232   5.504  1.00 38.30 ? ? ? ? ? ? 41  LYS A C    1 
+ATOM   378  O O    . LYS A 1 41 ? -17.526 4.054   6.207  1.00 42.40 ? ? ? ? ? ? 41  LYS A O    1 
+ATOM   379  C CB   . LYS A 1 41 ? -20.195 4.083   4.341  1.00 41.89 ? ? ? ? ? ? 41  LYS A CB   1 
+ATOM   380  C CG   . LYS A 1 41 ? -21.035 3.347   3.297  1.00 42.36 ? ? ? ? ? ? 41  LYS A CG   1 
+ATOM   381  C CD   . LYS A 1 41 ? -20.669 3.854   1.902  1.00 48.74 ? ? ? ? ? ? 41  LYS A CD   1 
+ATOM   382  C CE   . LYS A 1 41 ? -21.210 3.011   0.734  1.00 51.48 ? ? ? ? ? ? 41  LYS A CE   1 
+ATOM   383  N NZ   . LYS A 1 41 ? -20.639 3.508   -0.530 1.00 50.33 ? ? ? ? ? ? 41  LYS A NZ   1 
+ATOM   384  H H    . LYS A 1 41 ? -20.527 4.159   7.137  1.00 15.00 ? ? ? ? ? ? 41  LYS A H    1 
+ATOM   385  H HZ1  . LYS A 1 41 ? -20.796 4.534   -0.598 1.00 15.00 ? ? ? ? ? ? 41  LYS A HZ1  1 
+ATOM   386  H HZ2  . LYS A 1 41 ? -19.617 3.316   -0.550 1.00 15.00 ? ? ? ? ? ? 41  LYS A HZ2  1 
+ATOM   387  H HZ3  . LYS A 1 41 ? -21.094 3.036   -1.338 1.00 15.00 ? ? ? ? ? ? 41  LYS A HZ3  1 
+ATOM   388  N N    . TRP A 1 42 ? -17.466 2.327   4.774  1.00 34.90 ? ? ? ? ? ? 42  TRP A N    1 
+ATOM   389  C CA   . TRP A 1 42 ? -16.020 2.225   4.935  1.00 30.92 ? ? ? ? ? ? 42  TRP A CA   1 
+ATOM   390  C C    . TRP A 1 42 ? -15.259 2.241   3.615  1.00 33.72 ? ? ? ? ? ? 42  TRP A C    1 
+ATOM   391  O O    . TRP A 1 42 ? -15.677 1.739   2.572  1.00 35.04 ? ? ? ? ? ? 42  TRP A O    1 
+ATOM   392  C CB   . TRP A 1 42 ? -15.640 0.985   5.734  1.00 24.59 ? ? ? ? ? ? 42  TRP A CB   1 
+ATOM   393  C CG   . TRP A 1 42 ? -16.258 -0.178  5.014  1.00 26.07 ? ? ? ? ? ? 42  TRP A CG   1 
+ATOM   394  C CD1  . TRP A 1 42 ? -17.588 -0.603  5.142  1.00 27.36 ? ? ? ? ? ? 42  TRP A CD1  1 
+ATOM   395  C CD2  . TRP A 1 42 ? -15.682 -1.014  3.985  1.00 28.61 ? ? ? ? ? ? 42  TRP A CD2  1 
+ATOM   396  N NE1  . TRP A 1 42 ? -17.863 -1.611  4.282  1.00 31.74 ? ? ? ? ? ? 42  TRP A NE1  1 
+ATOM   397  C CE2  . TRP A 1 42 ? -16.714 -1.914  3.550  1.00 31.16 ? ? ? ? ? ? 42  TRP A CE2  1 
+ATOM   398  C CE3  . TRP A 1 42 ? -14.401 -1.100  3.396  1.00 28.02 ? ? ? ? ? ? 42  TRP A CE3  1 
+ATOM   399  C CZ2  . TRP A 1 42 ? -16.443 -2.867  2.537  1.00 24.44 ? ? ? ? ? ? 42  TRP A CZ2  1 
+ATOM   400  C CZ3  . TRP A 1 42 ? -14.145 -2.056  2.386  1.00 22.00 ? ? ? ? ? ? 42  TRP A CZ3  1 
+ATOM   401  C CH2  . TRP A 1 42 ? -15.154 -2.938  1.967  1.00 21.98 ? ? ? ? ? ? 42  TRP A CH2  1 
+ATOM   402  H H    . TRP A 1 42 ? -17.981 1.727   4.167  1.00 15.00 ? ? ? ? ? ? 42  TRP A H    1 
+ATOM   403  H HE1  . TRP A 1 42 ? -18.729 -2.063  4.206  1.00 15.00 ? ? ? ? ? ? 42  TRP A HE1  1 
+ATOM   404  N N    . LYS A 1 43 ? -14.085 2.847   3.741  1.00 32.75 ? ? ? ? ? ? 43  LYS A N    1 
+ATOM   405  C CA   . LYS A 1 43 ? -13.177 2.907   2.604  1.00 30.62 ? ? ? ? ? ? 43  LYS A CA   1 
+ATOM   406  C C    . LYS A 1 43 ? -12.023 1.867   2.694  1.00 27.14 ? ? ? ? ? ? 43  LYS A C    1 
+ATOM   407  O O    . LYS A 1 43 ? -11.369 1.726   3.716  1.00 22.53 ? ? ? ? ? ? 43  LYS A O    1 
+ATOM   408  C CB   . LYS A 1 43 ? -12.716 4.372   2.591  1.00 33.09 ? ? ? ? ? ? 43  LYS A CB   1 
+ATOM   409  C CG   . LYS A 1 43 ? -11.786 4.732   1.446  1.00 41.34 ? ? ? ? ? ? 43  LYS A CG   1 
+ATOM   410  C CD   . LYS A 1 43 ? -10.974 5.998   1.713  1.00 49.18 ? ? ? ? ? ? 43  LYS A CD   1 
+ATOM   411  C CE   . LYS A 1 43 ? -9.514  5.868   1.216  1.00 54.01 ? ? ? ? ? ? 43  LYS A CE   1 
+ATOM   412  N NZ   . LYS A 1 43 ? -8.786  4.797   1.932  1.00 50.64 ? ? ? ? ? ? 43  LYS A NZ   1 
+ATOM   413  H H    . LYS A 1 43 ? -13.846 3.198   4.649  1.00 15.00 ? ? ? ? ? ? 43  LYS A H    1 
+ATOM   414  H HZ1  . LYS A 1 43 ? -8.763  5.005   2.951  1.00 15.00 ? ? ? ? ? ? 43  LYS A HZ1  1 
+ATOM   415  H HZ2  . LYS A 1 43 ? -9.264  3.887   1.778  1.00 15.00 ? ? ? ? ? ? 43  LYS A HZ2  1 
+ATOM   416  H HZ3  . LYS A 1 43 ? -7.812  4.735   1.574  1.00 15.00 ? ? ? ? ? ? 43  LYS A HZ3  1 
+ATOM   417  N N    . PRO A 1 44 ? -11.769 1.125   1.599  1.00 23.46 ? ? ? ? ? ? 44  PRO A N    1 
+ATOM   418  C CA   . PRO A 1 44 ? -10.508 0.364   1.498  1.00 23.08 ? ? ? ? ? ? 44  PRO A CA   1 
+ATOM   419  C C    . PRO A 1 44 ? -9.215  1.173   1.381  1.00 22.15 ? ? ? ? ? ? 44  PRO A C    1 
+ATOM   420  O O    . PRO A 1 44 ? -9.090  2.205   0.739  1.00 18.72 ? ? ? ? ? ? 44  PRO A O    1 
+ATOM   421  C CB   . PRO A 1 44 ? -10.712 -0.506  0.266  1.00 23.78 ? ? ? ? ? ? 44  PRO A CB   1 
+ATOM   422  C CG   . PRO A 1 44 ? -11.689 0.298   -0.581 1.00 24.22 ? ? ? ? ? ? 44  PRO A CG   1 
+ATOM   423  C CD   . PRO A 1 44 ? -12.609 0.980   0.436  1.00 23.63 ? ? ? ? ? ? 44  PRO A CD   1 
+ATOM   424  N N    . LYS A 1 45 ? -8.216  0.598   2.050  1.00 25.28 ? ? ? ? ? ? 45  LYS A N    1 
+ATOM   425  C CA   . LYS A 1 45 ? -6.884  1.223   2.149  1.00 23.40 ? ? ? ? ? ? 45  LYS A CA   1 
+ATOM   426  C C    . LYS A 1 45 ? -5.758  0.172   2.280  1.00 20.00 ? ? ? ? ? ? 45  LYS A C    1 
+ATOM   427  O O    . LYS A 1 45 ? -5.897  -0.785  3.026  1.00 20.10 ? ? ? ? ? ? 45  LYS A O    1 
+ATOM   428  C CB   . LYS A 1 45 ? -6.924  2.167   3.363  1.00 21.78 ? ? ? ? ? ? 45  LYS A CB   1 
+ATOM   429  C CG   . LYS A 1 45 ? -5.932  3.322   3.377  1.00 24.75 ? ? ? ? ? ? 45  LYS A CG   1 
+ATOM   430  C CD   . LYS A 1 45 ? -5.897  3.959   4.769  1.00 35.26 ? ? ? ? ? ? 45  LYS A CD   1 
+ATOM   431  C CE   . LYS A 1 45 ? -5.082  5.271   4.942  1.00 38.29 ? ? ? ? ? ? 45  LYS A CE   1 
+ATOM   432  N NZ   . LYS A 1 45 ? -5.054  5.680   6.371  1.00 38.89 ? ? ? ? ? ? 45  LYS A NZ   1 
+ATOM   433  H H    . LYS A 1 45 ? -8.468  -0.179  2.630  1.00 15.00 ? ? ? ? ? ? 45  LYS A H    1 
+ATOM   434  H HZ1  . LYS A 1 45 ? -4.624  4.919   6.935  1.00 15.00 ? ? ? ? ? ? 45  LYS A HZ1  1 
+ATOM   435  H HZ2  . LYS A 1 45 ? -4.492  6.549   6.476  1.00 15.00 ? ? ? ? ? ? 45  LYS A HZ2  1 
+ATOM   436  H HZ3  . LYS A 1 45 ? -6.024  5.850   6.706  1.00 15.00 ? ? ? ? ? ? 45  LYS A HZ3  1 
+ATOM   437  N N    . MET A 1 46 ? -4.644  0.367   1.567  1.00 20.42 ? ? ? ? ? ? 46  MET A N    1 
+ATOM   438  C CA   . MET A 1 46 ? -3.404  -0.401  1.915  1.00 22.45 ? ? ? ? ? ? 46  MET A CA   1 
+ATOM   439  C C    . MET A 1 46 ? -2.345  0.337   2.775  1.00 22.01 ? ? ? ? ? ? 46  MET A C    1 
+ATOM   440  O O    . MET A 1 46 ? -1.871  1.427   2.447  1.00 22.84 ? ? ? ? ? ? 46  MET A O    1 
+ATOM   441  C CB   . MET A 1 46 ? -2.621  -0.857  0.685  1.00 21.43 ? ? ? ? ? ? 46  MET A CB   1 
+ATOM   442  C CG   . MET A 1 46 ? -3.433  -1.507  -0.429 1.00 26.00 ? ? ? ? ? ? 46  MET A CG   1 
+ATOM   443  S SD   . MET A 1 46 ? -3.572  -3.280  -0.248 1.00 33.71 ? ? ? ? ? ? 46  MET A SD   1 
+ATOM   444  C CE   . MET A 1 46 ? -1.806  -3.607  -0.201 1.00 33.67 ? ? ? ? ? ? 46  MET A CE   1 
+ATOM   445  H H    . MET A 1 46 ? -4.635  1.130   0.924  1.00 15.00 ? ? ? ? ? ? 46  MET A H    1 
+ATOM   446  N N    . ILE A 1 47 ? -1.967  -0.307  3.889  1.00 19.66 ? ? ? ? ? ? 47  ILE A N    1 
+ATOM   447  C CA   . ILE A 1 47 ? -0.898  0.272   4.742  1.00 13.85 ? ? ? ? ? ? 47  ILE A CA   1 
+ATOM   448  C C    . ILE A 1 47 ? 0.461   -0.453  4.862  1.00 10.43 ? ? ? ? ? ? 47  ILE A C    1 
+ATOM   449  O O    . ILE A 1 47 ? 0.579   -1.641  5.090  1.00 13.68 ? ? ? ? ? ? 47  ILE A O    1 
+ATOM   450  C CB   . ILE A 1 47 ? -1.466  0.587   6.123  1.00 13.67 ? ? ? ? ? ? 47  ILE A CB   1 
+ATOM   451  C CG1  . ILE A 1 47 ? -1.712  -0.683  6.942  1.00 10.96 ? ? ? ? ? ? 47  ILE A CG1  1 
+ATOM   452  C CG2  . ILE A 1 47 ? -2.734  1.446   5.944  1.00 9.75  ? ? ? ? ? ? 47  ILE A CG2  1 
+ATOM   453  C CD1  . ILE A 1 47 ? -1.279  -0.564  8.399  1.00 9.43  ? ? ? ? ? ? 47  ILE A CD1  1 
+ATOM   454  H H    . ILE A 1 47 ? -2.401  -1.189  4.069  1.00 15.00 ? ? ? ? ? ? 47  ILE A H    1 
+ATOM   455  N N    . GLY A 1 48 ? 1.541   0.287   4.685  1.00 12.48 ? ? ? ? ? ? 48  GLY A N    1 
+ATOM   456  C CA   . GLY A 1 48 ? 2.810   -0.455  4.774  1.00 10.79 ? ? ? ? ? ? 48  GLY A CA   1 
+ATOM   457  C C    . GLY A 1 48 ? 3.501   -0.450  6.124  1.00 8.62  ? ? ? ? ? ? 48  GLY A C    1 
+ATOM   458  O O    . GLY A 1 48 ? 3.690   0.611   6.685  1.00 10.71 ? ? ? ? ? ? 48  GLY A O    1 
+ATOM   459  H H    . GLY A 1 48 ? 1.467   1.275   4.566  1.00 15.00 ? ? ? ? ? ? 48  GLY A H    1 
+ATOM   460  N N    . GLY A 1 49 ? 3.872   -1.638  6.630  1.00 9.15  ? ? ? ? ? ? 49  GLY A N    1 
+ATOM   461  C CA   . GLY A 1 49 ? 4.667   -1.717  7.878  1.00 8.64  ? ? ? ? ? ? 49  GLY A CA   1 
+ATOM   462  C C    . GLY A 1 49 ? 6.032   -2.371  7.671  1.00 13.08 ? ? ? ? ? ? 49  GLY A C    1 
+ATOM   463  O O    . GLY A 1 49 ? 6.401   -2.675  6.548  1.00 11.27 ? ? ? ? ? ? 49  GLY A O    1 
+ATOM   464  H H    . GLY A 1 49 ? 3.656   -2.448  6.091  1.00 15.00 ? ? ? ? ? ? 49  GLY A H    1 
+ATOM   465  N N    . ILE A 1 50 ? 6.824   -2.604  8.737  1.00 16.21 ? ? ? ? ? ? 50  ILE A N    1 
+ATOM   466  C CA   . ILE A 1 50 ? 8.168   -3.023  8.290  1.00 18.38 ? ? ? ? ? ? 50  ILE A CA   1 
+ATOM   467  C C    . ILE A 1 50 ? 8.324   -4.364  7.545  1.00 19.29 ? ? ? ? ? ? 50  ILE A C    1 
+ATOM   468  O O    . ILE A 1 50 ? 9.159   -4.511  6.670  1.00 21.57 ? ? ? ? ? ? 50  ILE A O    1 
+ATOM   469  C CB   . ILE A 1 50 ? 9.340   -2.791  9.305  1.00 19.61 ? ? ? ? ? ? 50  ILE A CB   1 
+ATOM   470  C CG1  . ILE A 1 50 ? 9.950   -4.057  9.888  1.00 21.42 ? ? ? ? ? ? 50  ILE A CG1  1 
+ATOM   471  C CG2  . ILE A 1 50 ? 9.056   -1.788  10.438 1.00 13.44 ? ? ? ? ? ? 50  ILE A CG2  1 
+ATOM   472  C CD1  . ILE A 1 50 ? 11.321  -3.759  10.485 1.00 27.01 ? ? ? ? ? ? 50  ILE A CD1  1 
+ATOM   473  H H    . ILE A 1 50 ? 6.487   -2.493  9.676  1.00 15.00 ? ? ? ? ? ? 50  ILE A H    1 
+ATOM   474  N N    . GLY A 1 51 ? 7.463   -5.341  7.897  1.00 19.71 ? ? ? ? ? ? 51  GLY A N    1 
+ATOM   475  C CA   . GLY A 1 51 ? 7.553   -6.613  7.154  1.00 14.98 ? ? ? ? ? ? 51  GLY A CA   1 
+ATOM   476  C C    . GLY A 1 51 ? 6.710   -6.733  5.871  1.00 14.89 ? ? ? ? ? ? 51  GLY A C    1 
+ATOM   477  O O    . GLY A 1 51 ? 6.612   -7.796  5.302  1.00 15.83 ? ? ? ? ? ? 51  GLY A O    1 
+ATOM   478  H H    . GLY A 1 51 ? 6.725   -5.156  8.547  1.00 15.00 ? ? ? ? ? ? 51  GLY A H    1 
+ATOM   479  N N    . GLY A 1 52 ? 6.075   -5.619  5.421  1.00 18.52 ? ? ? ? ? ? 52  GLY A N    1 
+ATOM   480  C CA   . GLY A 1 52 ? 5.285   -5.622  4.169  1.00 13.59 ? ? ? ? ? ? 52  GLY A CA   1 
+ATOM   481  C C    . GLY A 1 52 ? 3.992   -4.783  4.145  1.00 13.84 ? ? ? ? ? ? 52  GLY A C    1 
+ATOM   482  O O    . GLY A 1 52 ? 3.774   -3.944  5.001  1.00 14.07 ? ? ? ? ? ? 52  GLY A O    1 
+ATOM   483  H H    . GLY A 1 52 ? 6.253   -4.766  5.912  1.00 15.00 ? ? ? ? ? ? 52  GLY A H    1 
+ATOM   484  N N    . PHE A 1 53 ? 3.129   -5.045  3.137  1.00 15.75 ? ? ? ? ? ? 53  PHE A N    1 
+ATOM   485  C CA   . PHE A 1 53 ? 1.825   -4.369  2.984  1.00 17.32 ? ? ? ? ? ? 53  PHE A CA   1 
+ATOM   486  C C    . PHE A 1 53 ? 0.629   -5.087  3.565  1.00 23.07 ? ? ? ? ? ? 53  PHE A C    1 
+ATOM   487  O O    . PHE A 1 53 ? 0.349   -6.209  3.169  1.00 29.18 ? ? ? ? ? ? 53  PHE A O    1 
+ATOM   488  C CB   . PHE A 1 53 ? 1.380   -4.225  1.535  1.00 15.75 ? ? ? ? ? ? 53  PHE A CB   1 
+ATOM   489  C CG   . PHE A 1 53 ? 1.930   -2.972  0.914  1.00 17.91 ? ? ? ? ? ? 53  PHE A CG   1 
+ATOM   490  C CD1  . PHE A 1 53 ? 1.601   -1.710  1.440  1.00 23.67 ? ? ? ? ? ? 53  PHE A CD1  1 
+ATOM   491  C CD2  . PHE A 1 53 ? 2.811   -3.091  -0.166 1.00 21.23 ? ? ? ? ? ? 53  PHE A CD2  1 
+ATOM   492  C CE1  . PHE A 1 53 ? 2.265   -0.559  0.964  1.00 25.07 ? ? ? ? ? ? 53  PHE A CE1  1 
+ATOM   493  C CE2  . PHE A 1 53 ? 3.469   -1.951  -0.659 1.00 24.15 ? ? ? ? ? ? 53  PHE A CE2  1 
+ATOM   494  C CZ   . PHE A 1 53 ? 3.232   -0.704  -0.047 1.00 26.52 ? ? ? ? ? ? 53  PHE A CZ   1 
+ATOM   495  H H    . PHE A 1 53 ? 3.394   -5.798  2.536  1.00 15.00 ? ? ? ? ? ? 53  PHE A H    1 
+ATOM   496  N N    . ILE A 1 54 ? -0.129  -4.404  4.444  1.00 22.84 ? ? ? ? ? ? 54  ILE A N    1 
+ATOM   497  C CA   . ILE A 1 54 ? -1.485  -4.944  4.682  1.00 19.56 ? ? ? ? ? ? 54  ILE A CA   1 
+ATOM   498  C C    . ILE A 1 54 ? -2.705  -4.183  4.103  1.00 20.37 ? ? ? ? ? ? 54  ILE A C    1 
+ATOM   499  O O    . ILE A 1 54 ? -2.698  -3.007  3.755  1.00 21.02 ? ? ? ? ? ? 54  ILE A O    1 
+ATOM   500  C CB   . ILE A 1 54 ? -1.731  -5.333  6.163  1.00 18.04 ? ? ? ? ? ? 54  ILE A CB   1 
+ATOM   501  C CG1  . ILE A 1 54 ? -1.860  -4.152  7.112  1.00 14.47 ? ? ? ? ? ? 54  ILE A CG1  1 
+ATOM   502  C CG2  . ILE A 1 54 ? -0.682  -6.319  6.686  1.00 12.60 ? ? ? ? ? ? 54  ILE A CG2  1 
+ATOM   503  C CD1  . ILE A 1 54 ? -2.069  -4.596  8.565  1.00 17.81 ? ? ? ? ? ? 54  ILE A CD1  1 
+ATOM   504  H H    . ILE A 1 54 ? 0.185   -3.510  4.767  1.00 15.00 ? ? ? ? ? ? 54  ILE A H    1 
+ATOM   505  N N    . LYS A 1 55 ? -3.800  -4.939  4.016  1.00 19.34 ? ? ? ? ? ? 55  LYS A N    1 
+ATOM   506  C CA   . LYS A 1 55 ? -5.043  -4.305  3.566  1.00 18.48 ? ? ? ? ? ? 55  LYS A CA   1 
+ATOM   507  C C    . LYS A 1 55 ? -6.107  -4.126  4.665  1.00 17.27 ? ? ? ? ? ? 55  LYS A C    1 
+ATOM   508  O O    . LYS A 1 55 ? -6.276  -4.956  5.550  1.00 14.14 ? ? ? ? ? ? 55  LYS A O    1 
+ATOM   509  C CB   . LYS A 1 55 ? -5.582  -5.052  2.347  1.00 22.23 ? ? ? ? ? ? 55  LYS A CB   1 
+ATOM   510  C CG   . LYS A 1 55 ? -6.899  -4.551  1.755  1.00 33.21 ? ? ? ? ? ? 55  LYS A CG   1 
+ATOM   511  C CD   . LYS A 1 55 ? -7.404  -5.499  0.663  1.00 43.72 ? ? ? ? ? ? 55  LYS A CD   1 
+ATOM   512  C CE   . LYS A 1 55 ? -8.898  -5.297  0.373  1.00 50.72 ? ? ? ? ? ? 55  LYS A CE   1 
+ATOM   513  N NZ   . LYS A 1 55 ? -9.336  -6.204  -0.702 1.00 52.98 ? ? ? ? ? ? 55  LYS A NZ   1 
+ATOM   514  H H    . LYS A 1 55 ? -3.763  -5.884  4.331  1.00 15.00 ? ? ? ? ? ? 55  LYS A H    1 
+ATOM   515  H HZ1  . LYS A 1 55 ? -9.059  -7.180  -0.474 1.00 15.00 ? ? ? ? ? ? 55  LYS A HZ1  1 
+ATOM   516  H HZ2  . LYS A 1 55 ? -10.370 -6.152  -0.805 1.00 15.00 ? ? ? ? ? ? 55  LYS A HZ2  1 
+ATOM   517  H HZ3  . LYS A 1 55 ? -8.888  -5.919  -1.596 1.00 15.00 ? ? ? ? ? ? 55  LYS A HZ3  1 
+ATOM   518  N N    . VAL A 1 56 ? -6.764  -2.942  4.573  1.00 18.67 ? ? ? ? ? ? 56  VAL A N    1 
+ATOM   519  C CA   . VAL A 1 56 ? -7.550  -2.360  5.673  1.00 12.05 ? ? ? ? ? ? 56  VAL A CA   1 
+ATOM   520  C C    . VAL A 1 56 ? -8.917  -1.786  5.308  1.00 8.82  ? ? ? ? ? ? 56  VAL A C    1 
+ATOM   521  O O    . VAL A 1 56 ? -9.168  -1.353  4.196  1.00 11.63 ? ? ? ? ? ? 56  VAL A O    1 
+ATOM   522  C CB   . VAL A 1 56 ? -6.603  -1.392  6.391  1.00 7.83  ? ? ? ? ? ? 56  VAL A CB   1 
+ATOM   523  C CG1  . VAL A 1 56 ? -6.834  0.091   6.224  1.00 2.00  ? ? ? ? ? ? 56  VAL A CG1  1 
+ATOM   524  C CG2  . VAL A 1 56 ? -6.395  -1.903  7.799  1.00 6.80  ? ? ? ? ? ? 56  VAL A CG2  1 
+ATOM   525  H H    . VAL A 1 56 ? -6.551  -2.385  3.770  1.00 15.00 ? ? ? ? ? ? 56  VAL A H    1 
+ATOM   526  N N    . ARG A 1 57 ? -9.815  -1.814  6.286  1.00 10.78 ? ? ? ? ? ? 57  ARG A N    1 
+ATOM   527  C CA   . ARG A 1 57 ? -11.066 -1.048  6.164  1.00 8.48  ? ? ? ? ? ? 57  ARG A CA   1 
+ATOM   528  C C    . ARG A 1 57 ? -11.091 0.197   7.039  1.00 8.76  ? ? ? ? ? ? 57  ARG A C    1 
+ATOM   529  O O    . ARG A 1 57 ? -11.111 0.145   8.266  1.00 8.67  ? ? ? ? ? ? 57  ARG A O    1 
+ATOM   530  C CB   . ARG A 1 57 ? -12.279 -1.893  6.531  1.00 7.92  ? ? ? ? ? ? 57  ARG A CB   1 
+ATOM   531  C CG   . ARG A 1 57 ? -12.585 -3.018  5.549  1.00 9.23  ? ? ? ? ? ? 57  ARG A CG   1 
+ATOM   532  C CD   . ARG A 1 57 ? -13.825 -3.819  5.947  1.00 12.88 ? ? ? ? ? ? 57  ARG A CD   1 
+ATOM   533  N NE   . ARG A 1 57 ? -13.522 -4.972  6.797  1.00 19.41 ? ? ? ? ? ? 57  ARG A NE   1 
+ATOM   534  C CZ   . ARG A 1 57 ? -14.057 -5.084  8.049  1.00 28.57 ? ? ? ? ? ? 57  ARG A CZ   1 
+ATOM   535  N NH1  . ARG A 1 57 ? -14.670 -4.055  8.653  1.00 29.23 ? ? ? ? ? ? 57  ARG A NH1  1 
+ATOM   536  N NH2  . ARG A 1 57 ? -14.002 -6.251  8.702  1.00 25.99 ? ? ? ? ? ? 57  ARG A NH2  1 
+ATOM   537  H H    . ARG A 1 57 ? -9.580  -2.337  7.110  1.00 15.00 ? ? ? ? ? ? 57  ARG A H    1 
+ATOM   538  H HE   . ARG A 1 57 ? -13.012 -5.747  6.424  1.00 15.00 ? ? ? ? ? ? 57  ARG A HE   1 
+ATOM   539  H HH11 . ARG A 1 57 ? -14.734 -3.165  8.198  1.00 15.00 ? ? ? ? ? ? 57  ARG A HH11 1 
+ATOM   540  H HH12 . ARG A 1 57 ? -15.067 -4.176  9.562  1.00 15.00 ? ? ? ? ? ? 57  ARG A HH12 1 
+ATOM   541  H HH21 . ARG A 1 57 ? -13.559 -7.042  8.279  1.00 15.00 ? ? ? ? ? ? 57  ARG A HH21 1 
+ATOM   542  H HH22 . ARG A 1 57 ? -14.403 -6.332  9.613  1.00 15.00 ? ? ? ? ? ? 57  ARG A HH22 1 
+ATOM   543  N N    . GLN A 1 58 ? -11.083 1.339   6.349  1.00 9.36  ? ? ? ? ? ? 58  GLN A N    1 
+ATOM   544  C CA   . GLN A 1 58 ? -11.207 2.635   7.013  1.00 7.13  ? ? ? ? ? ? 58  GLN A CA   1 
+ATOM   545  C C    . GLN A 1 58 ? -12.595 3.074   7.512  1.00 7.78  ? ? ? ? ? ? 58  GLN A C    1 
+ATOM   546  O O    . GLN A 1 58 ? -13.454 3.367   6.691  1.00 9.82  ? ? ? ? ? ? 58  GLN A O    1 
+ATOM   547  C CB   . GLN A 1 58 ? -10.584 3.683   6.087  1.00 9.03  ? ? ? ? ? ? 58  GLN A CB   1 
+ATOM   548  C CG   . GLN A 1 58 ? -10.344 5.049   6.766  1.00 15.66 ? ? ? ? ? ? 58  GLN A CG   1 
+ATOM   549  C CD   . GLN A 1 58 ? -9.510  5.977   5.891  1.00 16.91 ? ? ? ? ? ? 58  GLN A CD   1 
+ATOM   550  O OE1  . GLN A 1 58 ? -9.023  5.669   4.822  1.00 22.25 ? ? ? ? ? ? 58  GLN A OE1  1 
+ATOM   551  N NE2  . GLN A 1 58 ? -9.320  7.175   6.380  1.00 13.90 ? ? ? ? ? ? 58  GLN A NE2  1 
+ATOM   552  H H    . GLN A 1 58 ? -10.980 1.249   5.365  1.00 15.00 ? ? ? ? ? ? 58  GLN A H    1 
+ATOM   553  H HE21 . GLN A 1 58 ? -8.751  7.678   5.735  1.00 15.00 ? ? ? ? ? ? 58  GLN A HE21 1 
+ATOM   554  H HE22 . GLN A 1 58 ? -9.668  7.526   7.238  1.00 15.00 ? ? ? ? ? ? 58  GLN A HE22 1 
+ATOM   555  N N    . TYR A 1 59 ? -12.765 3.179   8.860  1.00 4.58  ? ? ? ? ? ? 59  TYR A N    1 
+ATOM   556  C CA   . TYR A 1 59 ? -13.942 3.885   9.422  1.00 5.07  ? ? ? ? ? ? 59  TYR A CA   1 
+ATOM   557  C C    . TYR A 1 59 ? -13.682 5.245   10.081 1.00 7.84  ? ? ? ? ? ? 59  TYR A C    1 
+ATOM   558  O O    . TYR A 1 59 ? -12.843 5.379   10.961 1.00 10.41 ? ? ? ? ? ? 59  TYR A O    1 
+ATOM   559  C CB   . TYR A 1 59 ? -14.720 3.072   10.477 1.00 5.28  ? ? ? ? ? ? 59  TYR A CB   1 
+ATOM   560  C CG   . TYR A 1 59 ? -15.178 1.717   9.985  1.00 7.61  ? ? ? ? ? ? 59  TYR A CG   1 
+ATOM   561  C CD1  . TYR A 1 59 ? -16.429 1.595   9.367  1.00 7.43  ? ? ? ? ? ? 59  TYR A CD1  1 
+ATOM   562  C CD2  . TYR A 1 59 ? -14.333 0.601   10.167 1.00 15.35 ? ? ? ? ? ? 59  TYR A CD2  1 
+ATOM   563  C CE1  . TYR A 1 59 ? -16.870 0.332   8.951  1.00 10.12 ? ? ? ? ? ? 59  TYR A CE1  1 
+ATOM   564  C CE2  . TYR A 1 59 ? -14.755 -0.666  9.736  1.00 16.82 ? ? ? ? ? ? 59  TYR A CE2  1 
+ATOM   565  C CZ   . TYR A 1 59 ? -16.046 -0.793  9.181  1.00 16.20 ? ? ? ? ? ? 59  TYR A CZ   1 
+ATOM   566  O OH   . TYR A 1 59 ? -16.537 -2.052  8.909  1.00 15.62 ? ? ? ? ? ? 59  TYR A OH   1 
+ATOM   567  H H    . TYR A 1 59 ? -12.060 2.784   9.452  1.00 15.00 ? ? ? ? ? ? 59  TYR A H    1 
+ATOM   568  H HH   . TYR A 1 59 ? -17.463 -1.979  8.709  1.00 15.00 ? ? ? ? ? ? 59  TYR A HH   1 
+ATOM   569  N N    . ASP A 1 60 ? -14.420 6.280   9.634  1.00 8.33  ? ? ? ? ? ? 60  ASP A N    1 
+ATOM   570  C CA   . ASP A 1 60 ? -14.201 7.632   10.191 1.00 8.94  ? ? ? ? ? ? 60  ASP A CA   1 
+ATOM   571  C C    . ASP A 1 60 ? -15.146 8.076   11.297 1.00 12.12 ? ? ? ? ? ? 60  ASP A C    1 
+ATOM   572  O O    . ASP A 1 60 ? -16.218 7.526   11.443 1.00 12.98 ? ? ? ? ? ? 60  ASP A O    1 
+ATOM   573  C CB   . ASP A 1 60 ? -14.214 8.715   9.106  1.00 7.49  ? ? ? ? ? ? 60  ASP A CB   1 
+ATOM   574  C CG   . ASP A 1 60 ? -13.268 8.367   7.959  1.00 11.05 ? ? ? ? ? ? 60  ASP A CG   1 
+ATOM   575  O OD1  . ASP A 1 60 ? -12.124 7.999   8.231  1.00 19.89 ? ? ? ? ? ? 60  ASP A OD1  1 
+ATOM   576  O OD2  . ASP A 1 60 ? -13.668 8.458   6.796  1.00 11.72 ? ? ? ? ? ? 60  ASP A OD2  1 
+ATOM   577  H H    . ASP A 1 60 ? -15.187 6.059   9.035  1.00 15.00 ? ? ? ? ? ? 60  ASP A H    1 
+ATOM   578  N N    . GLN A 1 61 ? -14.742 9.086   12.089 1.00 13.98 ? ? ? ? ? ? 61  GLN A N    1 
+ATOM   579  C CA   . GLN A 1 61 ? -15.664 9.514   13.179 1.00 16.08 ? ? ? ? ? ? 61  GLN A CA   1 
+ATOM   580  C C    . GLN A 1 61 ? -16.363 8.514   14.188 1.00 14.69 ? ? ? ? ? ? 61  GLN A C    1 
+ATOM   581  O O    . GLN A 1 61 ? -17.532 8.604   14.552 1.00 13.55 ? ? ? ? ? ? 61  GLN A O    1 
+ATOM   582  C CB   . GLN A 1 61 ? -16.653 10.548  12.637 1.00 19.49 ? ? ? ? ? ? 61  GLN A CB   1 
+ATOM   583  C CG   . GLN A 1 61 ? -16.031 11.796  11.980 1.00 30.71 ? ? ? ? ? ? 61  GLN A CG   1 
+ATOM   584  C CD   . GLN A 1 61 ? -15.203 12.627  12.959 1.00 36.70 ? ? ? ? ? ? 61  GLN A CD   1 
+ATOM   585  O OE1  . GLN A 1 61 ? -15.341 12.589  14.170 1.00 40.08 ? ? ? ? ? ? 61  GLN A OE1  1 
+ATOM   586  N NE2  . GLN A 1 61 ? -14.260 13.384  12.397 1.00 36.53 ? ? ? ? ? ? 61  GLN A NE2  1 
+ATOM   587  H H    . GLN A 1 61 ? -13.853 9.505   11.941 1.00 15.00 ? ? ? ? ? ? 61  GLN A H    1 
+ATOM   588  H HE21 . GLN A 1 61 ? -13.744 13.870  13.098 1.00 15.00 ? ? ? ? ? ? 61  GLN A HE21 1 
+ATOM   589  H HE22 . GLN A 1 61 ? -14.115 13.472  11.420 1.00 15.00 ? ? ? ? ? ? 61  GLN A HE22 1 
+ATOM   590  N N    . ILE A 1 62 ? -15.544 7.560   14.664 1.00 10.58 ? ? ? ? ? ? 62  ILE A N    1 
+ATOM   591  C CA   . ILE A 1 62 ? -15.963 6.587   15.673 1.00 8.91  ? ? ? ? ? ? 62  ILE A CA   1 
+ATOM   592  C C    . ILE A 1 62 ? -15.545 6.958   17.114 1.00 12.94 ? ? ? ? ? ? 62  ILE A C    1 
+ATOM   593  O O    . ILE A 1 62 ? -14.431 7.393   17.403 1.00 10.33 ? ? ? ? ? ? 62  ILE A O    1 
+ATOM   594  C CB   . ILE A 1 62 ? -15.376 5.225   15.295 1.00 4.78  ? ? ? ? ? ? 62  ILE A CB   1 
+ATOM   595  C CG1  . ILE A 1 62 ? -15.670 4.782   13.852 1.00 5.50  ? ? ? ? ? ? 62  ILE A CG1  1 
+ATOM   596  C CG2  . ILE A 1 62 ? -15.760 4.140   16.303 1.00 2.00  ? ? ? ? ? ? 62  ILE A CG2  1 
+ATOM   597  C CD1  . ILE A 1 62 ? -17.080 4.296   13.470 1.00 6.02  ? ? ? ? ? ? 62  ILE A CD1  1 
+ATOM   598  H H    . ILE A 1 62 ? -14.604 7.557   14.327 1.00 15.00 ? ? ? ? ? ? 62  ILE A H    1 
+ATOM   599  N N    . PRO A 1 63 ? -16.523 6.806   18.041 1.00 14.35 ? ? ? ? ? ? 63  PRO A N    1 
+ATOM   600  C CA   . PRO A 1 63 ? -16.248 7.063   19.462 1.00 11.42 ? ? ? ? ? ? 63  PRO A CA   1 
+ATOM   601  C C    . PRO A 1 63 ? -15.550 5.916   20.180 1.00 13.82 ? ? ? ? ? ? 63  PRO A C    1 
+ATOM   602  O O    . PRO A 1 63 ? -16.004 4.771   20.218 1.00 13.36 ? ? ? ? ? ? 63  PRO A O    1 
+ATOM   603  C CB   . PRO A 1 63 ? -17.636 7.378   20.025 1.00 7.57  ? ? ? ? ? ? 63  PRO A CB   1 
+ATOM   604  C CG   . PRO A 1 63 ? -18.554 7.567   18.809 1.00 9.23  ? ? ? ? ? ? 63  PRO A CG   1 
+ATOM   605  C CD   . PRO A 1 63 ? -17.942 6.610   17.786 1.00 14.61 ? ? ? ? ? ? 63  PRO A CD   1 
+ATOM   606  N N    . VAL A 1 64 ? -14.379 6.277   20.750 1.00 12.69 ? ? ? ? ? ? 64  VAL A N    1 
+ATOM   607  C CA   . VAL A 1 64 ? -13.736 5.312   21.632 1.00 9.70  ? ? ? ? ? ? 64  VAL A CA   1 
+ATOM   608  C C    . VAL A 1 64 ? -13.381 5.801   23.031 1.00 8.20  ? ? ? ? ? ? 64  VAL A C    1 
+ATOM   609  O O    . VAL A 1 64 ? -13.052 6.949   23.305 1.00 8.01  ? ? ? ? ? ? 64  VAL A O    1 
+ATOM   610  C CB   . VAL A 1 64 ? -12.654 4.392   20.936 1.00 9.79  ? ? ? ? ? ? 64  VAL A CB   1 
+ATOM   611  C CG1  . VAL A 1 64 ? -12.700 4.364   19.396 1.00 2.00  ? ? ? ? ? ? 64  VAL A CG1  1 
+ATOM   612  C CG2  . VAL A 1 64 ? -11.241 4.495   21.474 1.00 12.10 ? ? ? ? ? ? 64  VAL A CG2  1 
+ATOM   613  H H    . VAL A 1 64 ? -14.000 7.170   20.528 1.00 15.00 ? ? ? ? ? ? 64  VAL A H    1 
+ATOM   614  N N    . GLU A 1 65 ? -13.505 4.868   23.955 1.00 7.36  ? ? ? ? ? ? 65  GLU A N    1 
+ATOM   615  C CA   . GLU A 1 65 ? -12.972 5.193   25.262 1.00 8.29  ? ? ? ? ? ? 65  GLU A CA   1 
+ATOM   616  C C    . GLU A 1 65 ? -11.712 4.464   25.650 1.00 8.72  ? ? ? ? ? ? 65  GLU A C    1 
+ATOM   617  O O    . GLU A 1 65 ? -11.632 3.239   25.692 1.00 7.20  ? ? ? ? ? ? 65  GLU A O    1 
+ATOM   618  C CB   . GLU A 1 65 ? -14.009 4.958   26.331 1.00 16.21 ? ? ? ? ? ? 65  GLU A CB   1 
+ATOM   619  C CG   . GLU A 1 65 ? -15.173 5.917   26.227 1.00 28.95 ? ? ? ? ? ? 65  GLU A CG   1 
+ATOM   620  C CD   . GLU A 1 65 ? -16.036 5.762   27.457 1.00 42.00 ? ? ? ? ? ? 65  GLU A CD   1 
+ATOM   621  O OE1  . GLU A 1 65 ? -15.655 6.281   28.515 1.00 41.15 ? ? ? ? ? ? 65  GLU A OE1  1 
+ATOM   622  O OE2  . GLU A 1 65 ? -17.086 5.118   27.336 1.00 47.92 ? ? ? ? ? ? 65  GLU A OE2  1 
+ATOM   623  H H    . GLU A 1 65 ? -13.913 3.986   23.705 1.00 15.00 ? ? ? ? ? ? 65  GLU A H    1 
+ATOM   624  N N    . ILE A 1 66 ? -10.718 5.287   25.964 1.00 12.31 ? ? ? ? ? ? 66  ILE A N    1 
+ATOM   625  C CA   . ILE A 1 66 ? -9.424  4.746   26.428 1.00 15.55 ? ? ? ? ? ? 66  ILE A CA   1 
+ATOM   626  C C    . ILE A 1 66 ? -9.134  5.185   27.859 1.00 17.26 ? ? ? ? ? ? 66  ILE A C    1 
+ATOM   627  O O    . ILE A 1 66 ? -8.955  6.366   28.160 1.00 14.67 ? ? ? ? ? ? 66  ILE A O    1 
+ATOM   628  C CB   . ILE A 1 66 ? -8.240  5.161   25.497 1.00 14.67 ? ? ? ? ? ? 66  ILE A CB   1 
+ATOM   629  C CG1  . ILE A 1 66 ? -8.601  5.198   24.012 1.00 14.16 ? ? ? ? ? ? 66  ILE A CG1  1 
+ATOM   630  C CG2  . ILE A 1 66 ? -7.004  4.253   25.635 1.00 12.13 ? ? ? ? ? ? 66  ILE A CG2  1 
+ATOM   631  C CD1  . ILE A 1 66 ? -7.499  5.896   23.204 1.00 12.50 ? ? ? ? ? ? 66  ILE A CD1  1 
+ATOM   632  H H    . ILE A 1 66 ? -10.882 6.267   25.831 1.00 15.00 ? ? ? ? ? ? 66  ILE A H    1 
+ATOM   633  N N    . CYS A 1 67 ? -9.142  4.196   28.776 1.00 20.80 ? ? ? ? ? ? 67  CYS A N    1 
+ATOM   634  C CA   . CYS A 1 67 ? -8.903  4.595   30.199 1.00 24.96 ? ? ? ? ? ? 67  CYS A CA   1 
+ATOM   635  C C    . CYS A 1 67 ? -9.762  5.707   30.862 1.00 25.05 ? ? ? ? ? ? 67  CYS A C    1 
+ATOM   636  O O    . CYS A 1 67 ? -9.280  6.561   31.606 1.00 25.64 ? ? ? ? ? ? 67  CYS A O    1 
+ATOM   637  C CB   . CYS A 1 67 ? -7.455  5.015   30.442 1.00 24.85 ? ? ? ? ? ? 67  CYS A CB   1 
+ATOM   638  S SG   . CYS A 1 67 ? -6.469  3.587   30.789 1.00 34.14 ? ? ? ? ? ? 67  CYS A SG   1 
+ATOM   639  H H    . CYS A 1 67 ? -9.210  3.247   28.455 1.00 15.00 ? ? ? ? ? ? 67  CYS A H    1 
+ATOM   640  N N    . GLY A 1 68 ? -11.058 5.710   30.508 1.00 22.38 ? ? ? ? ? ? 68  GLY A N    1 
+ATOM   641  C CA   . GLY A 1 68 ? -11.856 6.851   30.987 1.00 23.78 ? ? ? ? ? ? 68  GLY A CA   1 
+ATOM   642  C C    . GLY A 1 68 ? -11.771 8.182   30.210 1.00 25.98 ? ? ? ? ? ? 68  GLY A C    1 
+ATOM   643  O O    . GLY A 1 68 ? -12.465 9.153   30.491 1.00 30.44 ? ? ? ? ? ? 68  GLY A O    1 
+ATOM   644  H H    . GLY A 1 68 ? -11.411 5.002   29.905 1.00 15.00 ? ? ? ? ? ? 68  GLY A H    1 
+ATOM   645  N N    . HIS A 1 69 ? -10.906 8.176   29.182 1.00 22.38 ? ? ? ? ? ? 69  HIS A N    1 
+ATOM   646  C CA   . HIS A 1 69 ? -10.885 9.341   28.308 1.00 19.25 ? ? ? ? ? ? 69  HIS A CA   1 
+ATOM   647  C C    . HIS A 1 69 ? -11.555 9.024   27.002 1.00 19.72 ? ? ? ? ? ? 69  HIS A C    1 
+ATOM   648  O O    . HIS A 1 69 ? -11.320 7.998   26.375 1.00 21.73 ? ? ? ? ? ? 69  HIS A O    1 
+ATOM   649  C CB   . HIS A 1 69 ? -9.464  9.853   28.056 1.00 20.58 ? ? ? ? ? ? 69  HIS A CB   1 
+ATOM   650  C CG   . HIS A 1 69 ? -8.777  10.135  29.370 1.00 24.61 ? ? ? ? ? ? 69  HIS A CG   1 
+ATOM   651  N ND1  . HIS A 1 69 ? -8.210  9.190   30.156 1.00 27.85 ? ? ? ? ? ? 69  HIS A ND1  1 
+ATOM   652  C CD2  . HIS A 1 69 ? -8.662  11.363  30.018 1.00 25.43 ? ? ? ? ? ? 69  HIS A CD2  1 
+ATOM   653  C CE1  . HIS A 1 69 ? -7.748  9.797   31.284 1.00 24.14 ? ? ? ? ? ? 69  HIS A CE1  1 
+ATOM   654  N NE2  . HIS A 1 69 ? -8.034  11.130  31.196 1.00 22.87 ? ? ? ? ? ? 69  HIS A NE2  1 
+ATOM   655  H H    . HIS A 1 69 ? -10.316 7.394   29.003 1.00 15.00 ? ? ? ? ? ? 69  HIS A H    1 
+ATOM   656  H HD1  . HIS A 1 69 ? -8.149  8.233   29.977 1.00 15.00 ? ? ? ? ? ? 69  HIS A HD1  1 
+ATOM   657  N N    . LYS A 1 70 ? -12.450 9.933   26.649 1.00 19.65 ? ? ? ? ? ? 70  LYS A N    1 
+ATOM   658  C CA   . LYS A 1 70 ? -13.221 9.826   25.406 1.00 17.22 ? ? ? ? ? ? 70  LYS A CA   1 
+ATOM   659  C C    . LYS A 1 70 ? -12.507 10.406  24.163 1.00 15.83 ? ? ? ? ? ? 70  LYS A C    1 
+ATOM   660  O O    . LYS A 1 70 ? -11.947 11.489  24.204 1.00 15.38 ? ? ? ? ? ? 70  LYS A O    1 
+ATOM   661  C CB   . LYS A 1 70 ? -14.508 10.605  25.650 1.00 20.19 ? ? ? ? ? ? 70  LYS A CB   1 
+ATOM   662  C CG   . LYS A 1 70 ? -15.789 9.845   25.956 1.00 30.72 ? ? ? ? ? ? 70  LYS A CG   1 
+ATOM   663  C CD   . LYS A 1 70 ? -16.197 9.005   24.735 1.00 39.08 ? ? ? ? ? ? 70  LYS A CD   1 
+ATOM   664  C CE   . LYS A 1 70 ? -16.223 9.752   23.395 1.00 39.55 ? ? ? ? ? ? 70  LYS A CE   1 
+ATOM   665  N NZ   . LYS A 1 70 ? -15.774 8.786   22.393 1.00 38.04 ? ? ? ? ? ? 70  LYS A NZ   1 
+ATOM   666  H H    . LYS A 1 70 ? -12.475 10.764  27.198 1.00 15.00 ? ? ? ? ? ? 70  LYS A H    1 
+ATOM   667  H HZ1  . LYS A 1 70 ? -14.814 8.468   22.636 1.00 15.00 ? ? ? ? ? ? 70  LYS A HZ1  1 
+ATOM   668  H HZ2  . LYS A 1 70 ? -16.418 7.970   22.384 1.00 15.00 ? ? ? ? ? ? 70  LYS A HZ2  1 
+ATOM   669  H HZ3  . LYS A 1 70 ? -15.765 9.237   21.456 1.00 15.00 ? ? ? ? ? ? 70  LYS A HZ3  1 
+ATOM   670  N N    . ALA A 1 71 ? -12.581 9.669   23.053 1.00 14.11 ? ? ? ? ? ? 71  ALA A N    1 
+ATOM   671  C CA   . ALA A 1 71 ? -12.049 10.164  21.785 1.00 9.65  ? ? ? ? ? ? 71  ALA A CA   1 
+ATOM   672  C C    . ALA A 1 71 ? -12.950 9.871   20.542 1.00 14.05 ? ? ? ? ? ? 71  ALA A C    1 
+ATOM   673  O O    . ALA A 1 71 ? -13.774 8.960   20.525 1.00 17.33 ? ? ? ? ? ? 71  ALA A O    1 
+ATOM   674  C CB   . ALA A 1 71 ? -10.691 9.503   21.588 1.00 13.01 ? ? ? ? ? ? 71  ALA A CB   1 
+ATOM   675  H H    . ALA A 1 71 ? -12.986 8.761   23.141 1.00 15.00 ? ? ? ? ? ? 71  ALA A H    1 
+ATOM   676  N N    . ILE A 1 72 ? -12.793 10.673  19.468 1.00 12.13 ? ? ? ? ? ? 72  ILE A N    1 
+ATOM   677  C CA   . ILE A 1 72 ? -13.614 10.476  18.259 1.00 7.59  ? ? ? ? ? ? 72  ILE A CA   1 
+ATOM   678  C C    . ILE A 1 72 ? -12.785 10.549  16.968 1.00 7.29  ? ? ? ? ? ? 72  ILE A C    1 
+ATOM   679  O O    . ILE A 1 72 ? -12.084 11.503  16.658 1.00 7.41  ? ? ? ? ? ? 72  ILE A O    1 
+ATOM   680  C CB   . ILE A 1 72 ? -14.848 11.451  18.212 1.00 7.82  ? ? ? ? ? ? 72  ILE A CB   1 
+ATOM   681  C CG1  . ILE A 1 72 ? -15.644 11.511  19.533 1.00 6.92  ? ? ? ? ? ? 72  ILE A CG1  1 
+ATOM   682  C CG2  . ILE A 1 72 ? -15.821 11.024  17.111 1.00 2.99  ? ? ? ? ? ? 72  ILE A CG2  1 
+ATOM   683  C CD1  . ILE A 1 72 ? -16.810 12.505  19.598 1.00 7.31  ? ? ? ? ? ? 72  ILE A CD1  1 
+ATOM   684  H H    . ILE A 1 72 ? -12.094 11.391  19.558 1.00 15.00 ? ? ? ? ? ? 72  ILE A H    1 
+ATOM   685  N N    . GLY A 1 73 ? -12.812 9.459   16.216 1.00 6.85  ? ? ? ? ? ? 73  GLY A N    1 
+ATOM   686  C CA   . GLY A 1 73 ? -11.802 9.477   15.165 1.00 3.66  ? ? ? ? ? ? 73  GLY A CA   1 
+ATOM   687  C C    . GLY A 1 73 ? -11.808 8.290   14.226 1.00 5.70  ? ? ? ? ? ? 73  GLY A C    1 
+ATOM   688  O O    . GLY A 1 73 ? -12.670 7.431   14.296 1.00 5.13  ? ? ? ? ? ? 73  GLY A O    1 
+ATOM   689  H H    . GLY A 1 73 ? -13.337 8.653   16.494 1.00 15.00 ? ? ? ? ? ? 73  GLY A H    1 
+ATOM   690  N N    . THR A 1 74 ? -10.814 8.304   13.326 1.00 4.83  ? ? ? ? ? ? 74  THR A N    1 
+ATOM   691  C CA   . THR A 1 74 ? -10.557 7.175   12.406 1.00 6.42  ? ? ? ? ? ? 74  THR A CA   1 
+ATOM   692  C C    . THR A 1 74 ? -9.927  5.876   12.993 1.00 8.54  ? ? ? ? ? ? 74  THR A C    1 
+ATOM   693  O O    . THR A 1 74 ? -8.938  5.859   13.741 1.00 11.09 ? ? ? ? ? ? 74  THR A O    1 
+ATOM   694  C CB   . THR A 1 74 ? -9.720  7.753   11.231 1.00 9.90  ? ? ? ? ? ? 74  THR A CB   1 
+ATOM   695  O OG1  . THR A 1 74 ? -10.423 8.883   10.688 1.00 6.69  ? ? ? ? ? ? 74  THR A OG1  1 
+ATOM   696  C CG2  . THR A 1 74 ? -9.271  6.796   10.104 1.00 9.55  ? ? ? ? ? ? 74  THR A CG2  1 
+ATOM   697  H H    . THR A 1 74 ? -10.187 9.084   13.351 1.00 15.00 ? ? ? ? ? ? 74  THR A H    1 
+ATOM   698  H HG1  . THR A 1 74 ? -11.146 8.537   10.185 1.00 15.00 ? ? ? ? ? ? 74  THR A HG1  1 
+ATOM   699  N N    . VAL A 1 75 ? -10.581 4.751   12.619 1.00 7.45  ? ? ? ? ? ? 75  VAL A N    1 
+ATOM   700  C CA   . VAL A 1 75 ? -10.064 3.424   12.999 1.00 3.64  ? ? ? ? ? ? 75  VAL A CA   1 
+ATOM   701  C C    . VAL A 1 75 ? -10.002 2.529   11.798 1.00 5.50  ? ? ? ? ? ? 75  VAL A C    1 
+ATOM   702  O O    . VAL A 1 75 ? -10.908 2.484   10.966 1.00 6.60  ? ? ? ? ? ? 75  VAL A O    1 
+ATOM   703  C CB   . VAL A 1 75 ? -10.751 2.669   14.181 1.00 2.00  ? ? ? ? ? ? 75  VAL A CB   1 
+ATOM   704  C CG1  . VAL A 1 75 ? -10.913 3.535   15.429 1.00 2.24  ? ? ? ? ? ? 75  VAL A CG1  1 
+ATOM   705  C CG2  . VAL A 1 75 ? -12.074 2.028   13.818 1.00 2.67  ? ? ? ? ? ? 75  VAL A CG2  1 
+ATOM   706  H H    . VAL A 1 75 ? -11.433 4.856   12.105 1.00 15.00 ? ? ? ? ? ? 75  VAL A H    1 
+ATOM   707  N N    . LEU A 1 76 ? -8.827  1.882   11.712 1.00 7.70  ? ? ? ? ? ? 76  LEU A N    1 
+ATOM   708  C CA   . LEU A 1 76 ? -8.560  0.993   10.582 1.00 9.14  ? ? ? ? ? ? 76  LEU A CA   1 
+ATOM   709  C C    . LEU A 1 76 ? -8.758  -0.411  11.091 1.00 8.24  ? ? ? ? ? ? 76  LEU A C    1 
+ATOM   710  O O    . LEU A 1 76 ? -8.180  -0.689  12.133 1.00 8.98  ? ? ? ? ? ? 76  LEU A O    1 
+ATOM   711  C CB   . LEU A 1 76 ? -7.096  1.080   10.170 1.00 10.74 ? ? ? ? ? ? 76  LEU A CB   1 
+ATOM   712  C CG   . LEU A 1 76 ? -6.554  2.116   9.182  1.00 10.68 ? ? ? ? ? ? 76  LEU A CG   1 
+ATOM   713  C CD1  . LEU A 1 76 ? -7.371  3.382   9.044  1.00 7.60  ? ? ? ? ? ? 76  LEU A CD1  1 
+ATOM   714  C CD2  . LEU A 1 76 ? -5.065  2.380   9.472  1.00 4.59  ? ? ? ? ? ? 76  LEU A CD2  1 
+ATOM   715  H H    . LEU A 1 76 ? -8.164  1.978   12.458 1.00 15.00 ? ? ? ? ? ? 76  LEU A H    1 
+ATOM   716  N N    . VAL A 1 77 ? -9.556  -1.241  10.379 1.00 5.51  ? ? ? ? ? ? 77  VAL A N    1 
+ATOM   717  C CA   . VAL A 1 77 ? -9.612  -2.615  10.873 1.00 7.56  ? ? ? ? ? ? 77  VAL A CA   1 
+ATOM   718  C C    . VAL A 1 77 ? -9.067  -3.627  9.884  1.00 11.19 ? ? ? ? ? ? 77  VAL A C    1 
+ATOM   719  O O    . VAL A 1 77 ? -9.292  -3.527  8.684  1.00 15.24 ? ? ? ? ? ? 77  VAL A O    1 
+ATOM   720  C CB   . VAL A 1 77 ? -10.965 -3.018  11.575 1.00 10.81 ? ? ? ? ? ? 77  VAL A CB   1 
+ATOM   721  C CG1  . VAL A 1 77 ? -11.992 -1.869  11.789 1.00 6.89  ? ? ? ? ? ? 77  VAL A CG1  1 
+ATOM   722  C CG2  . VAL A 1 77 ? -11.605 -4.314  11.072 1.00 6.45  ? ? ? ? ? ? 77  VAL A CG2  1 
+ATOM   723  H H    . VAL A 1 77 ? -10.102 -0.873  9.624  1.00 15.00 ? ? ? ? ? ? 77  VAL A H    1 
+ATOM   724  N N    . GLY A 1 78 ? -8.247  -4.550  10.439 1.00 14.31 ? ? ? ? ? ? 78  GLY A N    1 
+ATOM   725  C CA   . GLY A 1 78 ? -7.421  -5.459  9.606  1.00 11.38 ? ? ? ? ? ? 78  GLY A CA   1 
+ATOM   726  C C    . GLY A 1 78 ? -6.549  -6.491  10.338 1.00 10.04 ? ? ? ? ? ? 78  GLY A C    1 
+ATOM   727  O O    . GLY A 1 78 ? -6.689  -6.696  11.536 1.00 11.54 ? ? ? ? ? ? 78  GLY A O    1 
+ATOM   728  H H    . GLY A 1 78 ? -8.172  -4.530  11.440 1.00 15.00 ? ? ? ? ? ? 78  GLY A H    1 
+ATOM   729  N N    . PRO A 1 79 ? -5.657  -7.198  9.576  1.00 10.23 ? ? ? ? ? ? 79  PRO A N    1 
+ATOM   730  C CA   . PRO A 1 79 ? -4.843  -8.307  10.160 1.00 8.21  ? ? ? ? ? ? 79  PRO A CA   1 
+ATOM   731  C C    . PRO A 1 79 ? -3.582  -7.953  10.985 1.00 13.23 ? ? ? ? ? ? 79  PRO A C    1 
+ATOM   732  O O    . PRO A 1 79 ? -2.449  -8.222  10.618 1.00 21.44 ? ? ? ? ? ? 79  PRO A O    1 
+ATOM   733  C CB   . PRO A 1 79 ? -4.516  -9.134  8.905  1.00 4.37  ? ? ? ? ? ? 79  PRO A CB   1 
+ATOM   734  C CG   . PRO A 1 79 ? -4.472  -8.118  7.757  1.00 2.00  ? ? ? ? ? ? 79  PRO A CG   1 
+ATOM   735  C CD   . PRO A 1 79 ? -5.536  -7.089  8.115  1.00 3.01  ? ? ? ? ? ? 79  PRO A CD   1 
+ATOM   736  N N    . THR A 1 80 ? -3.793  -7.352  12.147 1.00 16.55 ? ? ? ? ? ? 80  THR A N    1 
+ATOM   737  C CA   . THR A 1 80 ? -2.668  -6.967  13.039 1.00 14.33 ? ? ? ? ? ? 80  THR A CA   1 
+ATOM   738  C C    . THR A 1 80 ? -2.414  -7.963  14.181 1.00 14.07 ? ? ? ? ? ? 80  THR A C    1 
+ATOM   739  O O    . THR A 1 80 ? -3.361  -8.591  14.627 1.00 14.05 ? ? ? ? ? ? 80  THR A O    1 
+ATOM   740  C CB   . THR A 1 80 ? -2.984  -5.585  13.630 1.00 10.44 ? ? ? ? ? ? 80  THR A CB   1 
+ATOM   741  O OG1  . THR A 1 80 ? -2.027  -5.241  14.620 1.00 12.88 ? ? ? ? ? ? 80  THR A OG1  1 
+ATOM   742  C CG2  . THR A 1 80 ? -4.388  -5.503  14.223 1.00 4.82  ? ? ? ? ? ? 80  THR A CG2  1 
+ATOM   743  H H    . THR A 1 80 ? -4.756  -7.257  12.405 1.00 15.00 ? ? ? ? ? ? 80  THR A H    1 
+ATOM   744  H HG1  . THR A 1 80 ? -2.528  -4.947  15.384 1.00 15.00 ? ? ? ? ? ? 80  THR A HG1  1 
+ATOM   745  N N    . PRO A 1 81 ? -1.144  -8.155  14.681 1.00 14.95 ? ? ? ? ? ? 81  PRO A N    1 
+ATOM   746  C CA   . PRO A 1 81 ? -0.988  -9.139  15.784 1.00 12.96 ? ? ? ? ? ? 81  PRO A CA   1 
+ATOM   747  C C    . PRO A 1 81 ? -1.790  -8.850  17.053 1.00 12.83 ? ? ? ? ? ? 81  PRO A C    1 
+ATOM   748  O O    . PRO A 1 81 ? -2.404  -9.713  17.644 1.00 16.23 ? ? ? ? ? ? 81  PRO A O    1 
+ATOM   749  C CB   . PRO A 1 81 ? 0.521   -9.191  16.065 1.00 7.77  ? ? ? ? ? ? 81  PRO A CB   1 
+ATOM   750  C CG   . PRO A 1 81 ? 1.178   -8.551  14.848 1.00 7.13  ? ? ? ? ? ? 81  PRO A CG   1 
+ATOM   751  C CD   . PRO A 1 81 ? 0.139   -7.587  14.270 1.00 10.90 ? ? ? ? ? ? 81  PRO A CD   1 
+ATOM   752  N N    . VAL A 1 82 ? -1.736  -7.570  17.453 1.00 15.40 ? ? ? ? ? ? 82  VAL A N    1 
+ATOM   753  C CA   . VAL A 1 82 ? -2.440  -7.017  18.624 1.00 11.41 ? ? ? ? ? ? 82  VAL A CA   1 
+ATOM   754  C C    . VAL A 1 82 ? -3.373  -5.845  18.241 1.00 10.53 ? ? ? ? ? ? 82  VAL A C    1 
+ATOM   755  O O    . VAL A 1 82 ? -3.254  -5.294  17.142 1.00 9.57  ? ? ? ? ? ? 82  VAL A O    1 
+ATOM   756  C CB   . VAL A 1 82 ? -1.397  -6.519  19.651 1.00 9.70  ? ? ? ? ? ? 82  VAL A CB   1 
+ATOM   757  C CG1  . VAL A 1 82 ? -0.766  -7.679  20.370 1.00 5.78  ? ? ? ? ? ? 82  VAL A CG1  1 
+ATOM   758  C CG2  . VAL A 1 82 ? -0.333  -5.607  19.030 1.00 10.61 ? ? ? ? ? ? 82  VAL A CG2  1 
+ATOM   759  H H    . VAL A 1 82 ? -1.252  -6.961  16.826 1.00 15.00 ? ? ? ? ? ? 82  VAL A H    1 
+ATOM   760  N N    . ASN A 1 83 ? -4.242  -5.425  19.203 1.00 5.95  ? ? ? ? ? ? 83  ASN A N    1 
+ATOM   761  C CA   . ASN A 1 83 ? -4.800  -4.081  18.959 1.00 3.62  ? ? ? ? ? ? 83  ASN A CA   1 
+ATOM   762  C C    . ASN A 1 83 ? -3.849  -2.918  19.265 1.00 3.68  ? ? ? ? ? ? 83  ASN A C    1 
+ATOM   763  O O    . ASN A 1 83 ? -3.264  -2.850  20.340 1.00 6.21  ? ? ? ? ? ? 83  ASN A O    1 
+ATOM   764  C CB   . ASN A 1 83 ? -6.103  -3.838  19.728 1.00 8.40  ? ? ? ? ? ? 83  ASN A CB   1 
+ATOM   765  C CG   . ASN A 1 83 ? -7.265  -4.688  19.236 1.00 9.86  ? ? ? ? ? ? 83  ASN A CG   1 
+ATOM   766  O OD1  . ASN A 1 83 ? -7.744  -4.560  18.129 1.00 15.78 ? ? ? ? ? ? 83  ASN A OD1  1 
+ATOM   767  N ND2  . ASN A 1 83 ? -7.765  -5.557  20.102 1.00 6.89  ? ? ? ? ? ? 83  ASN A ND2  1 
+ATOM   768  H H    . ASN A 1 83 ? -4.312  -5.927  20.062 1.00 15.00 ? ? ? ? ? ? 83  ASN A H    1 
+ATOM   769  H HD21 . ASN A 1 83 ? -8.526  -6.068  19.715 1.00 15.00 ? ? ? ? ? ? 83  ASN A HD21 1 
+ATOM   770  H HD22 . ASN A 1 83 ? -7.387  -5.635  21.026 1.00 15.00 ? ? ? ? ? ? 83  ASN A HD22 1 
+ATOM   771  N N    . ILE A 1 84 ? -3.733  -2.018  18.281 1.00 4.44  ? ? ? ? ? ? 84  ILE A N    1 
+ATOM   772  C CA   . ILE A 1 84 ? -2.820  -0.844  18.286 1.00 6.23  ? ? ? ? ? ? 84  ILE A CA   1 
+ATOM   773  C C    . ILE A 1 84 ? -3.530  0.548   18.348 1.00 7.54  ? ? ? ? ? ? 84  ILE A C    1 
+ATOM   774  O O    . ILE A 1 84 ? -4.310  0.914   17.470 1.00 10.49 ? ? ? ? ? ? 84  ILE A O    1 
+ATOM   775  C CB   . ILE A 1 84 ? -1.917  -0.949  17.005 1.00 9.16  ? ? ? ? ? ? 84  ILE A CB   1 
+ATOM   776  C CG1  . ILE A 1 84 ? -0.878  -2.065  17.074 1.00 9.46  ? ? ? ? ? ? 84  ILE A CG1  1 
+ATOM   777  C CG2  . ILE A 1 84 ? -1.171  0.325   16.564 1.00 9.37  ? ? ? ? ? ? 84  ILE A CG2  1 
+ATOM   778  C CD1  . ILE A 1 84 ? -0.214  -2.279  15.708 1.00 12.32 ? ? ? ? ? ? 84  ILE A CD1  1 
+ATOM   779  H H    . ILE A 1 84 ? -4.302  -2.187  17.474 1.00 15.00 ? ? ? ? ? ? 84  ILE A H    1 
+ATOM   780  N N    . ILE A 1 85 ? -3.203  1.329   19.399 1.00 6.08  ? ? ? ? ? ? 85  ILE A N    1 
+ATOM   781  C CA   . ILE A 1 85 ? -3.549  2.761   19.382 1.00 3.83  ? ? ? ? ? ? 85  ILE A CA   1 
+ATOM   782  C C    . ILE A 1 85 ? -2.346  3.642   18.969 1.00 5.48  ? ? ? ? ? ? 85  ILE A C    1 
+ATOM   783  O O    . ILE A 1 85 ? -1.321  3.637   19.652 1.00 4.60  ? ? ? ? ? ? 85  ILE A O    1 
+ATOM   784  C CB   . ILE A 1 85 ? -4.078  3.263   20.743 1.00 3.28  ? ? ? ? ? ? 85  ILE A CB   1 
+ATOM   785  C CG1  . ILE A 1 85 ? -4.993  2.265   21.468 1.00 4.75  ? ? ? ? ? ? 85  ILE A CG1  1 
+ATOM   786  C CG2  . ILE A 1 85 ? -4.764  4.614   20.547 1.00 2.00  ? ? ? ? ? ? 85  ILE A CG2  1 
+ATOM   787  C CD1  . ILE A 1 85 ? -6.373  2.028   20.837 1.00 10.37 ? ? ? ? ? ? 85  ILE A CD1  1 
+ATOM   788  H H    . ILE A 1 85 ? -2.591  0.942   20.095 1.00 15.00 ? ? ? ? ? ? 85  ILE A H    1 
+ATOM   789  N N    . GLY A 1 86 ? -2.519  4.356   17.827 1.00 3.63  ? ? ? ? ? ? 86  GLY A N    1 
+ATOM   790  C CA   . GLY A 1 86 ? -1.444  5.149   17.231 1.00 3.97  ? ? ? ? ? ? 86  GLY A CA   1 
+ATOM   791  C C    . GLY A 1 86 ? -1.513  6.620   17.583 1.00 6.02  ? ? ? ? ? ? 86  GLY A C    1 
+ATOM   792  O O    . GLY A 1 86 ? -2.415  7.044   18.307 1.00 11.53 ? ? ? ? ? ? 86  GLY A O    1 
+ATOM   793  H H    . GLY A 1 86 ? -3.436  4.323   17.425 1.00 15.00 ? ? ? ? ? ? 86  GLY A H    1 
+ATOM   794  N N    . ARG A 1 87 ? -0.582  7.434   17.053 1.00 4.10  ? ? ? ? ? ? 87  ARG A N    1 
+ATOM   795  C CA   . ARG A 1 87 ? -0.654  8.875   17.437 1.00 6.33  ? ? ? ? ? ? 87  ARG A CA   1 
+ATOM   796  C C    . ARG A 1 87 ? -1.987  9.709   17.268 1.00 6.34  ? ? ? ? ? ? 87  ARG A C    1 
+ATOM   797  O O    . ARG A 1 87 ? -2.248  10.670  17.993 1.00 9.00  ? ? ? ? ? ? 87  ARG A O    1 
+ATOM   798  C CB   . ARG A 1 87 ? 0.560   9.612   16.845 1.00 4.55  ? ? ? ? ? ? 87  ARG A CB   1 
+ATOM   799  C CG   . ARG A 1 87 ? 1.904   9.047   17.362 1.00 10.87 ? ? ? ? ? ? 87  ARG A CG   1 
+ATOM   800  C CD   . ARG A 1 87 ? 3.062   9.100   16.353 1.00 5.39  ? ? ? ? ? ? 87  ARG A CD   1 
+ATOM   801  N NE   . ARG A 1 87 ? 3.209   10.479  15.997 1.00 15.34 ? ? ? ? ? ? 87  ARG A NE   1 
+ATOM   802  C CZ   . ARG A 1 87 ? 2.792   10.872  14.795 1.00 18.04 ? ? ? ? ? ? 87  ARG A CZ   1 
+ATOM   803  N NH1  . ARG A 1 87 ? 2.967   10.101  13.735 1.00 15.78 ? ? ? ? ? ? 87  ARG A NH1  1 
+ATOM   804  N NH2  . ARG A 1 87 ? 2.170   12.049  14.692 1.00 19.63 ? ? ? ? ? ? 87  ARG A NH2  1 
+ATOM   805  H H    . ARG A 1 87 ? 0.196   7.014   16.588 1.00 15.00 ? ? ? ? ? ? 87  ARG A H    1 
+ATOM   806  H HE   . ARG A 1 87 ? 3.259   11.156  16.730 1.00 15.00 ? ? ? ? ? ? 87  ARG A HE   1 
+ATOM   807  H HH11 . ARG A 1 87 ? 3.447   9.229   13.827 1.00 15.00 ? ? ? ? ? ? 87  ARG A HH11 1 
+ATOM   808  H HH12 . ARG A 1 87 ? 2.619   10.390  12.845 1.00 15.00 ? ? ? ? ? ? 87  ARG A HH12 1 
+ATOM   809  H HH21 . ARG A 1 87 ? 2.040   12.623  15.501 1.00 15.00 ? ? ? ? ? ? 87  ARG A HH21 1 
+ATOM   810  H HH22 . ARG A 1 87 ? 1.829   12.357  13.805 1.00 15.00 ? ? ? ? ? ? 87  ARG A HH22 1 
+ATOM   811  N N    . ASN A 1 88 ? -2.846  9.320   16.284 1.00 4.71  ? ? ? ? ? ? 88  ASN A N    1 
+ATOM   812  C CA   . ASN A 1 88 ? -4.085  10.064  15.974 1.00 2.94  ? ? ? ? ? ? 88  ASN A CA   1 
+ATOM   813  C C    . ASN A 1 88 ? -5.100  10.221  17.134 1.00 8.33  ? ? ? ? ? ? 88  ASN A C    1 
+ATOM   814  O O    . ASN A 1 88 ? -5.814  11.204  17.328 1.00 10.61 ? ? ? ? ? ? 88  ASN A O    1 
+ATOM   815  C CB   . ASN A 1 88 ? -4.734  9.451   14.714 1.00 2.54  ? ? ? ? ? ? 88  ASN A CB   1 
+ATOM   816  C CG   . ASN A 1 88 ? -5.452  8.096   14.938 1.00 11.53 ? ? ? ? ? ? 88  ASN A CG   1 
+ATOM   817  O OD1  . ASN A 1 88 ? -4.939  7.098   15.437 1.00 2.94  ? ? ? ? ? ? 88  ASN A OD1  1 
+ATOM   818  N ND2  . ASN A 1 88 ? -6.728  8.083   14.558 1.00 12.71 ? ? ? ? ? ? 88  ASN A ND2  1 
+ATOM   819  H H    . ASN A 1 88 ? -2.520  8.580   15.694 1.00 15.00 ? ? ? ? ? ? 88  ASN A H    1 
+ATOM   820  H HD21 . ASN A 1 88 ? -7.219  7.218   14.657 1.00 15.00 ? ? ? ? ? ? 88  ASN A HD21 1 
+ATOM   821  H HD22 . ASN A 1 88 ? -7.217  8.883   14.213 1.00 15.00 ? ? ? ? ? ? 88  ASN A HD22 1 
+ATOM   822  N N    . LEU A 1 89 ? -5.100  9.142   17.928 1.00 9.42  ? ? ? ? ? ? 89  LEU A N    1 
+ATOM   823  C CA   . LEU A 1 89 ? -5.948  9.061   19.121 1.00 8.04  ? ? ? ? ? ? 89  LEU A CA   1 
+ATOM   824  C C    . LEU A 1 89 ? -5.240  9.372   20.426 1.00 5.83  ? ? ? ? ? ? 89  LEU A C    1 
+ATOM   825  O O    . LEU A 1 89 ? -5.720  10.079  21.282 1.00 11.22 ? ? ? ? ? ? 89  LEU A O    1 
+ATOM   826  C CB   . LEU A 1 89 ? -6.576  7.671   19.132 1.00 7.87  ? ? ? ? ? ? 89  LEU A CB   1 
+ATOM   827  C CG   . LEU A 1 89 ? -7.982  7.575   18.565 1.00 9.76  ? ? ? ? ? ? 89  LEU A CG   1 
+ATOM   828  C CD1  . LEU A 1 89 ? -8.269  8.482   17.355 1.00 13.42 ? ? ? ? ? ? 89  LEU A CD1  1 
+ATOM   829  C CD2  . LEU A 1 89 ? -8.334  6.110   18.331 1.00 14.63 ? ? ? ? ? ? 89  LEU A CD2  1 
+ATOM   830  H H    . LEU A 1 89 ? -4.531  8.374   17.626 1.00 15.00 ? ? ? ? ? ? 89  LEU A H    1 
+ATOM   831  N N    . LEU A 1 90 ? -4.014  8.888   20.545 1.00 8.10  ? ? ? ? ? ? 90  LEU A N    1 
+ATOM   832  C CA   . LEU A 1 90 ? -3.122  9.326   21.652 1.00 8.09  ? ? ? ? ? ? 90  LEU A CA   1 
+ATOM   833  C C    . LEU A 1 90 ? -2.996  10.851  21.908 1.00 8.64  ? ? ? ? ? ? 90  LEU A C    1 
+ATOM   834  O O    . LEU A 1 90 ? -2.902  11.395  23.005 1.00 9.47  ? ? ? ? ? ? 90  LEU A O    1 
+ATOM   835  C CB   . LEU A 1 90 ? -1.745  8.802   21.290 1.00 5.97  ? ? ? ? ? ? 90  LEU A CB   1 
+ATOM   836  C CG   . LEU A 1 90 ? -1.170  7.607   22.016 1.00 5.66  ? ? ? ? ? ? 90  LEU A CG   1 
+ATOM   837  C CD1  . LEU A 1 90 ? -2.156  6.570   22.522 1.00 4.83  ? ? ? ? ? ? 90  LEU A CD1  1 
+ATOM   838  C CD2  . LEU A 1 90 ? -0.167  6.990   21.060 1.00 7.12  ? ? ? ? ? ? 90  LEU A CD2  1 
+ATOM   839  H H    . LEU A 1 90 ? -3.704  8.240   19.846 1.00 15.00 ? ? ? ? ? ? 90  LEU A H    1 
+ATOM   840  N N    . THR A 1 91 ? -2.992  11.570  20.795 1.00 9.94  ? ? ? ? ? ? 91  THR A N    1 
+ATOM   841  C CA   . THR A 1 91 ? -3.029  13.029  20.978 1.00 8.71  ? ? ? ? ? ? 91  THR A CA   1 
+ATOM   842  C C    . THR A 1 91 ? -4.303  13.614  21.471 1.00 10.30 ? ? ? ? ? ? 91  THR A C    1 
+ATOM   843  O O    . THR A 1 91 ? -4.259  14.519  22.284 1.00 12.69 ? ? ? ? ? ? 91  THR A O    1 
+ATOM   844  C CB   . THR A 1 91 ? -2.729  13.810  19.729 1.00 10.12 ? ? ? ? ? ? 91  THR A CB   1 
+ATOM   845  O OG1  . THR A 1 91 ? -3.546  13.334  18.654 1.00 9.03  ? ? ? ? ? ? 91  THR A OG1  1 
+ATOM   846  C CG2  . THR A 1 91 ? -1.237  13.795  19.403 1.00 9.48  ? ? ? ? ? ? 91  THR A CG2  1 
+ATOM   847  H H    . THR A 1 91 ? -2.949  11.127  19.899 1.00 15.00 ? ? ? ? ? ? 91  THR A H    1 
+ATOM   848  H HG1  . THR A 1 91 ? -3.051  12.631  18.233 1.00 15.00 ? ? ? ? ? ? 91  THR A HG1  1 
+ATOM   849  N N    . GLN A 1 92 ? -5.435  13.036  21.015 1.00 9.54  ? ? ? ? ? ? 92  GLN A N    1 
+ATOM   850  C CA   . GLN A 1 92 ? -6.739  13.425  21.614 1.00 8.56  ? ? ? ? ? ? 92  GLN A CA   1 
+ATOM   851  C C    . GLN A 1 92 ? -6.888  13.403  23.158 1.00 10.13 ? ? ? ? ? ? 92  GLN A C    1 
+ATOM   852  O O    . GLN A 1 92 ? -7.313  14.362  23.797 1.00 10.19 ? ? ? ? ? ? 92  GLN A O    1 
+ATOM   853  C CB   . GLN A 1 92 ? -7.901  12.683  20.934 1.00 7.14  ? ? ? ? ? ? 92  GLN A CB   1 
+ATOM   854  C CG   . GLN A 1 92 ? -8.079  13.162  19.471 1.00 4.88  ? ? ? ? ? ? 92  GLN A CG   1 
+ATOM   855  C CD   . GLN A 1 92 ? -9.409  12.689  18.959 1.00 4.56  ? ? ? ? ? ? 92  GLN A CD   1 
+ATOM   856  O OE1  . GLN A 1 92 ? -10.324 12.409  19.699 1.00 14.03 ? ? ? ? ? ? 92  GLN A OE1  1 
+ATOM   857  N NE2  . GLN A 1 92 ? -9.555  12.577  17.672 1.00 2.00  ? ? ? ? ? ? 92  GLN A NE2  1 
+ATOM   858  H H    . GLN A 1 92 ? -5.340  12.385  20.263 1.00 15.00 ? ? ? ? ? ? 92  GLN A H    1 
+ATOM   859  H HE21 . GLN A 1 92 ? -10.464 12.281  17.383 1.00 15.00 ? ? ? ? ? ? 92  GLN A HE21 1 
+ATOM   860  H HE22 . GLN A 1 92 ? -8.804  12.777  17.055 1.00 15.00 ? ? ? ? ? ? 92  GLN A HE22 1 
+ATOM   861  N N    . ILE A 1 93 ? -6.453  12.267  23.731 1.00 7.25  ? ? ? ? ? ? 93  ILE A N    1 
+ATOM   862  C CA   . ILE A 1 93 ? -6.483  12.101  25.195 1.00 7.07  ? ? ? ? ? ? 93  ILE A CA   1 
+ATOM   863  C C    . ILE A 1 93 ? -5.335  12.732  26.048 1.00 11.45 ? ? ? ? ? ? 93  ILE A C    1 
+ATOM   864  O O    . ILE A 1 93 ? -5.207  12.556  27.257 1.00 11.98 ? ? ? ? ? ? 93  ILE A O    1 
+ATOM   865  C CB   . ILE A 1 93 ? -6.643  10.599  25.548 1.00 8.30  ? ? ? ? ? ? 93  ILE A CB   1 
+ATOM   866  C CG1  . ILE A 1 93 ? -5.341  9.820   25.286 1.00 5.63  ? ? ? ? ? ? 93  ILE A CG1  1 
+ATOM   867  C CG2  . ILE A 1 93 ? -7.849  9.970   24.810 1.00 6.86  ? ? ? ? ? ? 93  ILE A CG2  1 
+ATOM   868  C CD1  . ILE A 1 93 ? -5.437  8.344   25.642 1.00 6.01  ? ? ? ? ? ? 93  ILE A CD1  1 
+ATOM   869  H H    . ILE A 1 93 ? -6.167  11.548  23.098 1.00 15.00 ? ? ? ? ? ? 93  ILE A H    1 
+ATOM   870  N N    . GLY A 1 94 ? -4.464  13.486  25.366 1.00 10.82 ? ? ? ? ? ? 94  GLY A N    1 
+ATOM   871  C CA   . GLY A 1 94 ? -3.410  14.097  26.190 1.00 12.12 ? ? ? ? ? ? 94  GLY A CA   1 
+ATOM   872  C C    . GLY A 1 94 ? -2.050  13.371  26.432 1.00 15.12 ? ? ? ? ? ? 94  GLY A C    1 
+ATOM   873  O O    . GLY A 1 94 ? -1.236  13.833  27.223 1.00 17.26 ? ? ? ? ? ? 94  GLY A O    1 
+ATOM   874  H H    . GLY A 1 94 ? -4.588  13.678  24.392 1.00 15.00 ? ? ? ? ? ? 94  GLY A H    1 
+ATOM   875  N N    . CYS A 1 95 ? -1.790  12.267  25.687 1.00 14.55 ? ? ? ? ? ? 95  CYS A N    1 
+ATOM   876  C CA   . CYS A 1 95 ? -0.471  11.597  25.822 1.00 10.81 ? ? ? ? ? ? 95  CYS A CA   1 
+ATOM   877  C C    . CYS A 1 95 ? 0.838   12.258  25.319 1.00 11.73 ? ? ? ? ? ? 95  CYS A C    1 
+ATOM   878  O O    . CYS A 1 95 ? 0.949   12.839  24.228 1.00 13.70 ? ? ? ? ? ? 95  CYS A O    1 
+ATOM   879  C CB   . CYS A 1 95 ? -0.614  10.216  25.243 1.00 12.07 ? ? ? ? ? ? 95  CYS A CB   1 
+ATOM   880  S SG   . CYS A 1 95 ? 0.307   8.920   26.088 1.00 18.07 ? ? ? ? ? ? 95  CYS A SG   1 
+ATOM   881  H H    . CYS A 1 95 ? -2.463  12.031  24.988 1.00 15.00 ? ? ? ? ? ? 95  CYS A H    1 
+ATOM   882  N N    . THR A 1 96 ? 1.843   12.131  26.211 1.00 9.92  ? ? ? ? ? ? 96  THR A N    1 
+ATOM   883  C CA   . THR A 1 96 ? 3.255   12.544  26.016 1.00 6.70  ? ? ? ? ? ? 96  THR A CA   1 
+ATOM   884  C C    . THR A 1 96 ? 4.358   11.495  26.430 1.00 11.47 ? ? ? ? ? ? 96  THR A C    1 
+ATOM   885  O O    . THR A 1 96 ? 4.175   10.661  27.303 1.00 11.99 ? ? ? ? ? ? 96  THR A O    1 
+ATOM   886  C CB   . THR A 1 96 ? 3.572   13.884  26.732 1.00 3.18  ? ? ? ? ? ? 96  THR A CB   1 
+ATOM   887  O OG1  . THR A 1 96 ? 3.422   13.782  28.136 1.00 2.00  ? ? ? ? ? ? 96  THR A OG1  1 
+ATOM   888  C CG2  . THR A 1 96 ? 2.735   15.054  26.263 1.00 2.00  ? ? ? ? ? ? 96  THR A CG2  1 
+ATOM   889  H H    . THR A 1 96 ? 1.543   11.752  27.094 1.00 15.00 ? ? ? ? ? ? 96  THR A H    1 
+ATOM   890  H HG1  . THR A 1 96 ? 3.325   14.669  28.470 1.00 15.00 ? ? ? ? ? ? 96  THR A HG1  1 
+ATOM   891  N N    . LEU A 1 97 ? 5.544   11.562  25.769 1.00 13.36 ? ? ? ? ? ? 97  LEU A N    1 
+ATOM   892  C CA   . LEU A 1 97 ? 6.781   10.866  26.209 1.00 11.73 ? ? ? ? ? ? 97  LEU A CA   1 
+ATOM   893  C C    . LEU A 1 97 ? 7.766   11.692  27.122 1.00 12.03 ? ? ? ? ? ? 97  LEU A C    1 
+ATOM   894  O O    . LEU A 1 97 ? 8.091   12.842  26.868 1.00 13.10 ? ? ? ? ? ? 97  LEU A O    1 
+ATOM   895  C CB   . LEU A 1 97 ? 7.510   10.366  24.941 1.00 12.45 ? ? ? ? ? ? 97  LEU A CB   1 
+ATOM   896  C CG   . LEU A 1 97 ? 7.614   8.852   24.580 1.00 12.27 ? ? ? ? ? ? 97  LEU A CG   1 
+ATOM   897  C CD1  . LEU A 1 97 ? 6.313   8.199   24.173 1.00 13.18 ? ? ? ? ? ? 97  LEU A CD1  1 
+ATOM   898  C CD2  . LEU A 1 97 ? 8.468   8.621   23.357 1.00 9.86  ? ? ? ? ? ? 97  LEU A CD2  1 
+ATOM   899  H H    . LEU A 1 97 ? 5.576   12.235  25.027 1.00 15.00 ? ? ? ? ? ? 97  LEU A H    1 
+ATOM   900  N N    . ASN A 1 98 ? 8.241   11.095  28.216 1.00 12.12 ? ? ? ? ? ? 98  ASN A N    1 
+ATOM   901  C CA   . ASN A 1 98 ? 9.072   11.924  29.137 1.00 14.38 ? ? ? ? ? ? 98  ASN A CA   1 
+ATOM   902  C C    . ASN A 1 98 ? 10.351  11.322  29.763 1.00 14.68 ? ? ? ? ? ? 98  ASN A C    1 
+ATOM   903  O O    . ASN A 1 98 ? 10.298  10.201  30.258 1.00 16.20 ? ? ? ? ? ? 98  ASN A O    1 
+ATOM   904  C CB   . ASN A 1 98 ? 8.278   12.403  30.337 1.00 15.85 ? ? ? ? ? ? 98  ASN A CB   1 
+ATOM   905  C CG   . ASN A 1 98 ? 7.192   13.386  29.979 1.00 18.15 ? ? ? ? ? ? 98  ASN A CG   1 
+ATOM   906  O OD1  . ASN A 1 98 ? 7.427   14.537  29.659 1.00 17.39 ? ? ? ? ? ? 98  ASN A OD1  1 
+ATOM   907  N ND2  . ASN A 1 98 ? 5.958   12.904  30.073 1.00 16.74 ? ? ? ? ? ? 98  ASN A ND2  1 
+ATOM   908  H H    . ASN A 1 98 ? 7.900   10.180  28.444 1.00 15.00 ? ? ? ? ? ? 98  ASN A H    1 
+ATOM   909  H HD21 . ASN A 1 98 ? 5.269   13.561  29.783 1.00 15.00 ? ? ? ? ? ? 98  ASN A HD21 1 
+ATOM   910  H HD22 . ASN A 1 98 ? 5.737   11.995  30.424 1.00 15.00 ? ? ? ? ? ? 98  ASN A HD22 1 
+ATOM   911  N N    . PHE A 1 99 ? 11.434  12.148  29.720 1.00 17.67 ? ? ? ? ? ? 99  PHE A N    1 
+ATOM   912  C CA   . PHE A 1 99 ? 12.828  12.065  30.252 1.00 12.46 ? ? ? ? ? ? 99  PHE A CA   1 
+ATOM   913  C C    . PHE A 1 99 ? 13.520  13.457  30.096 1.00 7.09  ? ? ? ? ? ? 99  PHE A C    1 
+ATOM   914  O O    . PHE A 1 99 ? 14.655  13.569  29.636 0.00 8.50  ? ? ? ? ? ? 99  PHE A O    1 
+ATOM   915  C CB   . PHE A 1 99 ? 13.592  10.871  29.623 1.00 7.80  ? ? ? ? ? ? 99  PHE A CB   1 
+ATOM   916  C CG   . PHE A 1 99 ? 13.829  11.100  28.161 1.00 5.94  ? ? ? ? ? ? 99  PHE A CG   1 
+ATOM   917  C CD1  . PHE A 1 99 ? 12.760  11.001  27.249 1.00 12.70 ? ? ? ? ? ? 99  PHE A CD1  1 
+ATOM   918  C CD2  . PHE A 1 99 ? 15.119  11.457  27.715 1.00 10.34 ? ? ? ? ? ? 99  PHE A CD2  1 
+ATOM   919  C CE1  . PHE A 1 99 ? 12.961  11.344  25.896 1.00 13.79 ? ? ? ? ? ? 99  PHE A CE1  1 
+ATOM   920  C CE2  . PHE A 1 99 ? 15.334  11.813  26.366 1.00 13.69 ? ? ? ? ? ? 99  PHE A CE2  1 
+ATOM   921  C CZ   . PHE A 1 99 ? 14.238  11.793  25.477 1.00 16.36 ? ? ? ? ? ? 99  PHE A CZ   1 
+ATOM   922  O OXT  . PHE A 1 99 ? 12.893  14.487  30.349 0.00 8.50  ? ? ? ? ? ? 99  PHE A OXT  1 
+ATOM   923  H H    . PHE A 1 99 ? 11.228  13.069  29.393 1.00 15.00 ? ? ? ? ? ? 99  PHE A H    1 
+ATOM   924  N N    . PRO B 1 1  ? 13.587  15.375  28.006 1.00 37.18 ? ? ? ? ? ? 1   PRO B N    1 
+ATOM   925  C CA   . PRO B 1 1  ? 12.429  15.782  27.190 1.00 32.66 ? ? ? ? ? ? 1   PRO B CA   1 
+ATOM   926  C C    . PRO B 1 1  ? 11.058  15.893  27.827 1.00 30.70 ? ? ? ? ? ? 1   PRO B C    1 
+ATOM   927  O O    . PRO B 1 1  ? 10.652  14.934  28.450 1.00 33.19 ? ? ? ? ? ? 1   PRO B O    1 
+ATOM   928  C CB   . PRO B 1 1  ? 12.884  16.920  26.297 1.00 32.98 ? ? ? ? ? ? 1   PRO B CB   1 
+ATOM   929  C CG   . PRO B 1 1  ? 14.194  16.250  25.886 1.00 37.01 ? ? ? ? ? ? 1   PRO B CG   1 
+ATOM   930  C CD   . PRO B 1 1  ? 14.771  15.729  27.210 1.00 37.71 ? ? ? ? ? ? 1   PRO B CD   1 
+ATOM   931  H H2   . PRO B 1 1  ? 13.592  15.705  29.002 0.00 0.00  ? ? ? ? ? ? 1   PRO B H2   1 
+ATOM   932  H H3   . PRO B 1 1  ? 13.613  14.354  28.265 0.00 0.00  ? ? ? ? ? ? 1   PRO B H3   1 
+ATOM   933  N N    . GLN B 1 2  ? 10.289  16.963  27.520 1.00 25.28 ? ? ? ? ? ? 2   GLN B N    1 
+ATOM   934  C CA   . GLN B 1 2  ? 8.951   16.454  27.183 1.00 22.03 ? ? ? ? ? ? 2   GLN B CA   1 
+ATOM   935  C C    . GLN B 1 2  ? 8.735   16.286  25.690 1.00 18.15 ? ? ? ? ? ? 2   GLN B C    1 
+ATOM   936  O O    . GLN B 1 2  ? 9.066   17.182  24.944 1.00 19.19 ? ? ? ? ? ? 2   GLN B O    1 
+ATOM   937  C CB   . GLN B 1 2  ? 7.858   17.317  27.754 1.00 24.59 ? ? ? ? ? ? 2   GLN B CB   1 
+ATOM   938  C CG   . GLN B 1 2  ? 6.487   16.636  27.780 1.00 21.41 ? ? ? ? ? ? 2   GLN B CG   1 
+ATOM   939  C CD   . GLN B 1 2  ? 5.550   17.497  28.592 1.00 23.66 ? ? ? ? ? ? 2   GLN B CD   1 
+ATOM   940  O OE1  . GLN B 1 2  ? 5.147   17.232  29.715 1.00 17.87 ? ? ? ? ? ? 2   GLN B OE1  1 
+ATOM   941  N NE2  . GLN B 1 2  ? 5.195   18.607  27.947 1.00 25.77 ? ? ? ? ? ? 2   GLN B NE2  1 
+ATOM   942  H H    . GLN B 1 2  ? 10.602  17.852  27.198 1.00 15.00 ? ? ? ? ? ? 2   GLN B H    1 
+ATOM   943  H HE21 . GLN B 1 2  ? 4.611   19.180  28.515 1.00 15.00 ? ? ? ? ? ? 2   GLN B HE21 1 
+ATOM   944  H HE22 . GLN B 1 2  ? 5.499   18.821  27.027 1.00 15.00 ? ? ? ? ? ? 2   GLN B HE22 1 
+ATOM   945  N N    . ILE B 1 3  ? 8.226   15.125  25.284 1.00 14.61 ? ? ? ? ? ? 3   ILE B N    1 
+ATOM   946  C CA   . ILE B 1 3  ? 8.003   14.894  23.853 1.00 14.42 ? ? ? ? ? ? 3   ILE B CA   1 
+ATOM   947  C C    . ILE B 1 3  ? 6.521   14.704  23.440 1.00 14.49 ? ? ? ? ? ? 3   ILE B C    1 
+ATOM   948  O O    . ILE B 1 3  ? 5.843   13.739  23.782 1.00 11.98 ? ? ? ? ? ? 3   ILE B O    1 
+ATOM   949  C CB   . ILE B 1 3  ? 8.908   13.730  23.358 1.00 15.82 ? ? ? ? ? ? 3   ILE B CB   1 
+ATOM   950  C CG1  . ILE B 1 3  ? 10.386  13.948  23.707 1.00 17.70 ? ? ? ? ? ? 3   ILE B CG1  1 
+ATOM   951  C CG2  . ILE B 1 3  ? 8.805   13.509  21.839 1.00 13.84 ? ? ? ? ? ? 3   ILE B CG2  1 
+ATOM   952  C CD1  . ILE B 1 3  ? 11.258  12.860  23.102 1.00 16.91 ? ? ? ? ? ? 3   ILE B CD1  1 
+ATOM   953  H H    . ILE B 1 3  ? 8.033   14.449  25.996 1.00 15.00 ? ? ? ? ? ? 3   ILE B H    1 
+ATOM   954  N N    . THR B 1 4  ? 6.007   15.694  22.684 1.00 13.06 ? ? ? ? ? ? 4   THR B N    1 
+ATOM   955  C CA   . THR B 1 4  ? 4.637   15.475  22.179 1.00 11.34 ? ? ? ? ? ? 4   THR B CA   1 
+ATOM   956  C C    . THR B 1 4  ? 4.485   14.733  20.868 1.00 14.26 ? ? ? ? ? ? 4   THR B C    1 
+ATOM   957  O O    . THR B 1 4  ? 5.391   14.603  20.050 1.00 17.92 ? ? ? ? ? ? 4   THR B O    1 
+ATOM   958  C CB   . THR B 1 4  ? 3.842   16.757  21.981 1.00 12.43 ? ? ? ? ? ? 4   THR B CB   1 
+ATOM   959  O OG1  . THR B 1 4  ? 4.477   17.558  20.973 1.00 16.86 ? ? ? ? ? ? 4   THR B OG1  1 
+ATOM   960  C CG2  . THR B 1 4  ? 3.616   17.532  23.278 1.00 9.78  ? ? ? ? ? ? 4   THR B CG2  1 
+ATOM   961  H H    . THR B 1 4  ? 6.612   16.409  22.331 1.00 15.00 ? ? ? ? ? ? 4   THR B H    1 
+ATOM   962  H HG1  . THR B 1 4  ? 4.039   18.402  20.956 1.00 15.00 ? ? ? ? ? ? 4   THR B HG1  1 
+ATOM   963  N N    . LEU B 1 5  ? 3.243   14.257  20.693 1.00 12.93 ? ? ? ? ? ? 5   LEU B N    1 
+ATOM   964  C CA   . LEU B 1 5  ? 2.994   13.361  19.550 1.00 10.05 ? ? ? ? ? ? 5   LEU B CA   1 
+ATOM   965  C C    . LEU B 1 5  ? 2.303   13.904  18.292 1.00 10.74 ? ? ? ? ? ? 5   LEU B C    1 
+ATOM   966  O O    . LEU B 1 5  ? 1.831   13.156  17.450 1.00 13.05 ? ? ? ? ? ? 5   LEU B O    1 
+ATOM   967  C CB   . LEU B 1 5  ? 2.233   12.124  20.046 1.00 12.05 ? ? ? ? ? ? 5   LEU B CB   1 
+ATOM   968  C CG   . LEU B 1 5  ? 2.952   11.008  20.841 1.00 12.23 ? ? ? ? ? ? 5   LEU B CG   1 
+ATOM   969  C CD1  . LEU B 1 5  ? 4.489   11.031  20.848 1.00 11.19 ? ? ? ? ? ? 5   LEU B CD1  1 
+ATOM   970  C CD2  . LEU B 1 5  ? 2.307   10.783  22.180 1.00 2.39  ? ? ? ? ? ? 5   LEU B CD2  1 
+ATOM   971  H H    . LEU B 1 5  ? 2.596   14.322  21.450 1.00 15.00 ? ? ? ? ? ? 5   LEU B H    1 
+ATOM   972  N N    . TRP B 1 6  ? 2.245   15.249  18.159 1.00 10.83 ? ? ? ? ? ? 6   TRP B N    1 
+ATOM   973  C CA   . TRP B 1 6  ? 1.758   15.805  16.880 1.00 8.95  ? ? ? ? ? ? 6   TRP B CA   1 
+ATOM   974  C C    . TRP B 1 6  ? 2.538   15.367  15.646 1.00 11.86 ? ? ? ? ? ? 6   TRP B C    1 
+ATOM   975  O O    . TRP B 1 6  ? 2.017   15.148  14.562 1.00 13.20 ? ? ? ? ? ? 6   TRP B O    1 
+ATOM   976  C CB   . TRP B 1 6  ? 1.831   17.332  16.775 1.00 9.49  ? ? ? ? ? ? 6   TRP B CB   1 
+ATOM   977  C CG   . TRP B 1 6  ? 1.039   18.078  17.808 1.00 7.19  ? ? ? ? ? ? 6   TRP B CG   1 
+ATOM   978  C CD1  . TRP B 1 6  ? 1.619   18.811  18.841 1.00 9.16  ? ? ? ? ? ? 6   TRP B CD1  1 
+ATOM   979  C CD2  . TRP B 1 6  ? -0.391  18.196  18.006 1.00 14.14 ? ? ? ? ? ? 6   TRP B CD2  1 
+ATOM   980  N NE1  . TRP B 1 6  ? 0.692   19.339  19.659 1.00 7.62  ? ? ? ? ? ? 6   TRP B NE1  1 
+ATOM   981  C CE2  . TRP B 1 6  ? -0.576  18.983  19.193 1.00 13.41 ? ? ? ? ? ? 6   TRP B CE2  1 
+ATOM   982  C CE3  . TRP B 1 6  ? -1.528  17.737  17.295 1.00 16.58 ? ? ? ? ? ? 6   TRP B CE3  1 
+ATOM   983  C CZ2  . TRP B 1 6  ? -1.887  19.274  19.659 1.00 10.89 ? ? ? ? ? ? 6   TRP B CZ2  1 
+ATOM   984  C CZ3  . TRP B 1 6  ? -2.827  18.052  17.761 1.00 19.55 ? ? ? ? ? ? 6   TRP B CZ3  1 
+ATOM   985  C CH2  . TRP B 1 6  ? -3.008  18.805  18.945 1.00 12.82 ? ? ? ? ? ? 6   TRP B CH2  1 
+ATOM   986  H H    . TRP B 1 6  ? 2.645   15.799  18.887 1.00 15.00 ? ? ? ? ? ? 6   TRP B H    1 
+ATOM   987  H HE1  . TRP B 1 6  ? 0.877   19.912  20.438 1.00 15.00 ? ? ? ? ? ? 6   TRP B HE1  1 
+ATOM   988  N N    . LYS B 1 7  ? 3.857   15.254  15.865 1.00 15.08 ? ? ? ? ? ? 7   LYS B N    1 
+ATOM   989  C CA   . LYS B 1 7  ? 4.567   14.402  14.905 1.00 14.05 ? ? ? ? ? ? 7   LYS B CA   1 
+ATOM   990  C C    . LYS B 1 7  ? 5.265   13.130  15.437 1.00 10.87 ? ? ? ? ? ? 7   LYS B C    1 
+ATOM   991  O O    . LYS B 1 7  ? 5.190   12.773  16.605 1.00 8.04  ? ? ? ? ? ? 7   LYS B O    1 
+ATOM   992  C CB   . LYS B 1 7  ? 5.382   15.210  13.864 1.00 12.97 ? ? ? ? ? ? 7   LYS B CB   1 
+ATOM   993  C CG   . LYS B 1 7  ? 5.922   16.586  14.221 1.00 18.22 ? ? ? ? ? ? 7   LYS B CG   1 
+ATOM   994  C CD   . LYS B 1 7  ? 7.141   16.570  15.157 1.00 29.42 ? ? ? ? ? ? 7   LYS B CD   1 
+ATOM   995  C CE   . LYS B 1 7  ? 7.808   17.956  15.399 1.00 36.49 ? ? ? ? ? ? 7   LYS B CE   1 
+ATOM   996  N NZ   . LYS B 1 7  ? 8.467   18.487  14.174 1.00 41.16 ? ? ? ? ? ? 7   LYS B NZ   1 
+ATOM   997  H H    . LYS B 1 7  ? 4.258   15.573  16.719 1.00 15.00 ? ? ? ? ? ? 7   LYS B H    1 
+ATOM   998  H HZ1  . LYS B 1 7  ? 9.010   17.725  13.719 1.00 15.00 ? ? ? ? ? ? 7   LYS B HZ1  1 
+ATOM   999  H HZ2  . LYS B 1 7  ? 7.743   18.839  13.515 1.00 15.00 ? ? ? ? ? ? 7   LYS B HZ2  1 
+ATOM   1000 H HZ3  . LYS B 1 7  ? 9.106   19.267  14.430 1.00 15.00 ? ? ? ? ? ? 7   LYS B HZ3  1 
+ATOM   1001 N N    . ARG B 1 8  ? 5.941   12.438  14.502 1.00 7.83  ? ? ? ? ? ? 8   ARG B N    1 
+ATOM   1002 C CA   . ARG B 1 8  ? 6.757   11.289  14.910 1.00 6.01  ? ? ? ? ? ? 8   ARG B CA   1 
+ATOM   1003 C C    . ARG B 1 8  ? 7.864   11.650  15.893 1.00 5.22  ? ? ? ? ? ? 8   ARG B C    1 
+ATOM   1004 O O    . ARG B 1 8  ? 8.538   12.670  15.755 1.00 2.00  ? ? ? ? ? ? 8   ARG B O    1 
+ATOM   1005 C CB   . ARG B 1 8  ? 7.392   10.626  13.672 1.00 8.34  ? ? ? ? ? ? 8   ARG B CB   1 
+ATOM   1006 C CG   . ARG B 1 8  ? 6.440   9.877   12.721 1.00 7.25  ? ? ? ? ? ? 8   ARG B CG   1 
+ATOM   1007 C CD   . ARG B 1 8  ? 7.149   9.217   11.559 1.00 4.59  ? ? ? ? ? ? 8   ARG B CD   1 
+ATOM   1008 N NE   . ARG B 1 8  ? 6.209   8.432   10.750 1.00 14.38 ? ? ? ? ? ? 8   ARG B NE   1 
+ATOM   1009 C CZ   . ARG B 1 8  ? 6.611   7.669   9.688  1.00 15.55 ? ? ? ? ? ? 8   ARG B CZ   1 
+ATOM   1010 N NH1  . ARG B 1 8  ? 7.894   7.559   9.332  1.00 16.70 ? ? ? ? ? ? 8   ARG B NH1  1 
+ATOM   1011 N NH2  . ARG B 1 8  ? 5.699   7.025   8.965  1.00 18.53 ? ? ? ? ? ? 8   ARG B NH2  1 
+ATOM   1012 H H    . ARG B 1 8  ? 5.902   12.755  13.558 1.00 15.00 ? ? ? ? ? ? 8   ARG B H    1 
+ATOM   1013 H HE   . ARG B 1 8  ? 5.228   8.480   10.936 1.00 15.00 ? ? ? ? ? ? 8   ARG B HE   1 
+ATOM   1014 H HH11 . ARG B 1 8  ? 8.599   8.035   9.858  1.00 15.00 ? ? ? ? ? ? 8   ARG B HH11 1 
+ATOM   1015 H HH12 . ARG B 1 8  ? 8.151   7.003   8.542  1.00 15.00 ? ? ? ? ? ? 8   ARG B HH12 1 
+ATOM   1016 H HH21 . ARG B 1 8  ? 4.729   7.091   9.197  1.00 15.00 ? ? ? ? ? ? 8   ARG B HH21 1 
+ATOM   1017 H HH22 . ARG B 1 8  ? 5.993   6.478   8.181  1.00 15.00 ? ? ? ? ? ? 8   ARG B HH22 1 
+ATOM   1018 N N    . PRO B 1 9  ? 8.052   10.777  16.909 1.00 7.39  ? ? ? ? ? ? 9   PRO B N    1 
+ATOM   1019 C CA   . PRO B 1 9  ? 9.075   11.107  17.923 1.00 8.37  ? ? ? ? ? ? 9   PRO B CA   1 
+ATOM   1020 C C    . PRO B 1 9  ? 10.507  10.656  17.556 1.00 5.80  ? ? ? ? ? ? 9   PRO B C    1 
+ATOM   1021 O O    . PRO B 1 9  ? 11.032  9.686   18.101 1.00 5.48  ? ? ? ? ? ? 9   PRO B O    1 
+ATOM   1022 C CB   . PRO B 1 9  ? 8.443   10.425  19.155 1.00 6.26  ? ? ? ? ? ? 9   PRO B CB   1 
+ATOM   1023 C CG   . PRO B 1 9  ? 7.757   9.168   18.601 1.00 3.24  ? ? ? ? ? ? 9   PRO B CG   1 
+ATOM   1024 C CD   . PRO B 1 9  ? 7.280   9.572   17.223 1.00 5.14  ? ? ? ? ? ? 9   PRO B CD   1 
+ATOM   1025 N N    . LEU B 1 10 ? 11.099  11.404  16.586 1.00 6.45  ? ? ? ? ? ? 10  LEU B N    1 
+ATOM   1026 C CA   . LEU B 1 10 ? 12.530  11.236  16.151 1.00 10.46 ? ? ? ? ? ? 10  LEU B CA   1 
+ATOM   1027 C C    . LEU B 1 10 ? 13.651  11.856  17.014 1.00 10.72 ? ? ? ? ? ? 10  LEU B C    1 
+ATOM   1028 O O    . LEU B 1 10 ? 13.723  13.054  17.210 1.00 11.17 ? ? ? ? ? ? 10  LEU B O    1 
+ATOM   1029 C CB   . LEU B 1 10 ? 12.878  11.732  14.743 1.00 7.46  ? ? ? ? ? ? 10  LEU B CB   1 
+ATOM   1030 C CG   . LEU B 1 10 ? 12.299  10.972  13.559 1.00 16.13 ? ? ? ? ? ? 10  LEU B CG   1 
+ATOM   1031 C CD1  . LEU B 1 10 ? 12.546  9.461   13.564 1.00 18.86 ? ? ? ? ? ? 10  LEU B CD1  1 
+ATOM   1032 C CD2  . LEU B 1 10 ? 10.829  11.269  13.370 1.00 23.21 ? ? ? ? ? ? 10  LEU B CD2  1 
+ATOM   1033 H H    . LEU B 1 10 ? 10.550  12.178  16.265 1.00 15.00 ? ? ? ? ? ? 10  LEU B H    1 
+ATOM   1034 N N    . VAL B 1 11 ? 14.543  11.008  17.521 1.00 12.29 ? ? ? ? ? ? 11  VAL B N    1 
+ATOM   1035 C CA   . VAL B 1 11 ? 15.734  11.566  18.162 1.00 12.15 ? ? ? ? ? ? 11  VAL B CA   1 
+ATOM   1036 C C    . VAL B 1 11 ? 17.039  11.269  17.422 1.00 14.43 ? ? ? ? ? ? 11  VAL B C    1 
+ATOM   1037 O O    . VAL B 1 11 ? 17.126  10.470  16.493 1.00 10.98 ? ? ? ? ? ? 11  VAL B O    1 
+ATOM   1038 C CB   . VAL B 1 11 ? 15.825  11.155  19.642 1.00 14.58 ? ? ? ? ? ? 11  VAL B CB   1 
+ATOM   1039 C CG1  . VAL B 1 11 ? 14.809  11.938  20.469 1.00 18.20 ? ? ? ? ? ? 11  VAL B CG1  1 
+ATOM   1040 C CG2  . VAL B 1 11 ? 15.703  9.641   19.871 1.00 11.13 ? ? ? ? ? ? 11  VAL B CG2  1 
+ATOM   1041 H H    . VAL B 1 11 ? 14.370  10.032  17.437 1.00 15.00 ? ? ? ? ? ? 11  VAL B H    1 
+ATOM   1042 N N    . THR B 1 12 ? 18.082  11.970  17.903 1.00 17.32 ? ? ? ? ? ? 12  THR B N    1 
+ATOM   1043 C CA   . THR B 1 12 ? 19.472  11.559  17.587 1.00 16.89 ? ? ? ? ? ? 12  THR B CA   1 
+ATOM   1044 C C    . THR B 1 12 ? 20.117  10.551  18.529 1.00 15.64 ? ? ? ? ? ? 12  THR B C    1 
+ATOM   1045 O O    . THR B 1 12 ? 20.067  10.620  19.752 1.00 17.75 ? ? ? ? ? ? 12  THR B O    1 
+ATOM   1046 C CB   . THR B 1 12 ? 20.414  12.758  17.462 1.00 18.04 ? ? ? ? ? ? 12  THR B CB   1 
+ATOM   1047 O OG1  . THR B 1 12 ? 20.038  13.533  16.308 1.00 21.81 ? ? ? ? ? ? 12  THR B OG1  1 
+ATOM   1048 C CG2  . THR B 1 12 ? 21.917  12.400  17.404 1.00 18.90 ? ? ? ? ? ? 12  THR B CG2  1 
+ATOM   1049 H H    . THR B 1 12 ? 17.865  12.659  18.592 1.00 15.00 ? ? ? ? ? ? 12  THR B H    1 
+ATOM   1050 H HG1  . THR B 1 12 ? 19.091  13.514  16.241 1.00 15.00 ? ? ? ? ? ? 12  THR B HG1  1 
+ATOM   1051 N N    . ILE B 1 13 ? 20.736  9.600   17.861 1.00 15.87 ? ? ? ? ? ? 13  ILE B N    1 
+ATOM   1052 C CA   . ILE B 1 13 ? 21.551  8.582   18.500 1.00 18.13 ? ? ? ? ? ? 13  ILE B CA   1 
+ATOM   1053 C C    . ILE B 1 13 ? 22.966  8.447   17.862 1.00 20.14 ? ? ? ? ? ? 13  ILE B C    1 
+ATOM   1054 O O    . ILE B 1 13 ? 23.155  8.590   16.653 1.00 22.93 ? ? ? ? ? ? 13  ILE B O    1 
+ATOM   1055 C CB   . ILE B 1 13 ? 20.781  7.241   18.489 1.00 16.33 ? ? ? ? ? ? 13  ILE B CB   1 
+ATOM   1056 C CG1  . ILE B 1 13 ? 20.778  6.658   17.067 1.00 14.28 ? ? ? ? ? ? 13  ILE B CG1  1 
+ATOM   1057 C CG2  . ILE B 1 13 ? 19.348  7.415   19.043 1.00 7.89  ? ? ? ? ? ? 13  ILE B CG2  1 
+ATOM   1058 C CD1  . ILE B 1 13 ? 20.940  5.139   17.014 1.00 14.30 ? ? ? ? ? ? 13  ILE B CD1  1 
+ATOM   1059 H H    . ILE B 1 13 ? 20.664  9.631   16.862 1.00 15.00 ? ? ? ? ? ? 13  ILE B H    1 
+ATOM   1060 N N    . ARG B 1 14 ? 23.937  8.152   18.748 1.00 18.38 ? ? ? ? ? ? 14  ARG B N    1 
+ATOM   1061 C CA   . ARG B 1 14 ? 25.293  7.749   18.339 1.00 18.22 ? ? ? ? ? ? 14  ARG B CA   1 
+ATOM   1062 C C    . ARG B 1 14 ? 25.746  6.328   18.747 1.00 19.03 ? ? ? ? ? ? 14  ARG B C    1 
+ATOM   1063 O O    . ARG B 1 14 ? 25.735  5.918   19.912 1.00 17.41 ? ? ? ? ? ? 14  ARG B O    1 
+ATOM   1064 C CB   . ARG B 1 14 ? 26.312  8.748   18.855 1.00 20.63 ? ? ? ? ? ? 14  ARG B CB   1 
+ATOM   1065 C CG   . ARG B 1 14 ? 25.921  10.196  18.572 1.00 19.56 ? ? ? ? ? ? 14  ARG B CG   1 
+ATOM   1066 C CD   . ARG B 1 14 ? 26.878  11.184  19.231 1.00 17.96 ? ? ? ? ? ? 14  ARG B CD   1 
+ATOM   1067 N NE   . ARG B 1 14 ? 26.288  12.520  19.271 1.00 18.75 ? ? ? ? ? ? 14  ARG B NE   1 
+ATOM   1068 C CZ   . ARG B 1 14 ? 26.489  13.396  18.267 1.00 17.61 ? ? ? ? ? ? 14  ARG B CZ   1 
+ATOM   1069 N NH1  . ARG B 1 14 ? 27.340  13.131  17.281 1.00 21.18 ? ? ? ? ? ? 14  ARG B NH1  1 
+ATOM   1070 N NH2  . ARG B 1 14 ? 25.818  14.542  18.261 1.00 13.12 ? ? ? ? ? ? 14  ARG B NH2  1 
+ATOM   1071 H H    . ARG B 1 14 ? 23.666  8.180   19.703 1.00 15.00 ? ? ? ? ? ? 14  ARG B H    1 
+ATOM   1072 H HE   . ARG B 1 14 ? 25.645  12.762  19.997 1.00 15.00 ? ? ? ? ? ? 14  ARG B HE   1 
+ATOM   1073 H HH11 . ARG B 1 14 ? 27.865  12.281  17.269 1.00 15.00 ? ? ? ? ? ? 14  ARG B HH11 1 
+ATOM   1074 H HH12 . ARG B 1 14 ? 27.463  13.799  16.546 1.00 15.00 ? ? ? ? ? ? 14  ARG B HH12 1 
+ATOM   1075 H HH21 . ARG B 1 14 ? 25.170  14.740  18.995 1.00 15.00 ? ? ? ? ? ? 14  ARG B HH21 1 
+ATOM   1076 H HH22 . ARG B 1 14 ? 25.958  15.206  17.525 1.00 15.00 ? ? ? ? ? ? 14  ARG B HH22 1 
+ATOM   1077 N N    . ILE B 1 15 ? 26.136  5.587   17.692 1.00 19.14 ? ? ? ? ? ? 15  ILE B N    1 
+ATOM   1078 C CA   . ILE B 1 15 ? 26.675  4.223   17.875 1.00 20.97 ? ? ? ? ? ? 15  ILE B CA   1 
+ATOM   1079 C C    . ILE B 1 15 ? 27.990  4.067   17.116 1.00 21.93 ? ? ? ? ? ? 15  ILE B C    1 
+ATOM   1080 O O    . ILE B 1 15 ? 28.096  4.437   15.946 1.00 21.67 ? ? ? ? ? ? 15  ILE B O    1 
+ATOM   1081 C CB   . ILE B 1 15 ? 25.761  3.081   17.346 1.00 21.14 ? ? ? ? ? ? 15  ILE B CB   1 
+ATOM   1082 C CG1  . ILE B 1 15 ? 24.325  3.432   17.085 1.00 19.78 ? ? ? ? ? ? 15  ILE B CG1  1 
+ATOM   1083 C CG2  . ILE B 1 15 ? 25.817  1.794   18.173 1.00 21.67 ? ? ? ? ? ? 15  ILE B CG2  1 
+ATOM   1084 C CD1  . ILE B 1 15 ? 24.119  3.521   15.577 1.00 18.76 ? ? ? ? ? ? 15  ILE B CD1  1 
+ATOM   1085 H H    . ILE B 1 15 ? 26.065  6.047   16.803 1.00 15.00 ? ? ? ? ? ? 15  ILE B H    1 
+ATOM   1086 N N    . GLY B 1 16 ? 29.000  3.497   17.790 1.00 22.82 ? ? ? ? ? ? 16  GLY B N    1 
+ATOM   1087 C CA   . GLY B 1 16 ? 30.321  3.473   17.114 1.00 22.20 ? ? ? ? ? ? 16  GLY B CA   1 
+ATOM   1088 C C    . GLY B 1 16 ? 30.974  4.847   17.146 1.00 20.60 ? ? ? ? ? ? 16  GLY B C    1 
+ATOM   1089 O O    . GLY B 1 16 ? 30.938  5.546   18.147 1.00 25.71 ? ? ? ? ? ? 16  GLY B O    1 
+ATOM   1090 H H    . GLY B 1 16 ? 28.857  3.297   18.757 1.00 15.00 ? ? ? ? ? ? 16  GLY B H    1 
+ATOM   1091 N N    . GLY B 1 17 ? 31.437  5.279   15.994 1.00 18.01 ? ? ? ? ? ? 17  GLY B N    1 
+ATOM   1092 C CA   . GLY B 1 17 ? 31.429  6.751   15.988 1.00 19.32 ? ? ? ? ? ? 17  GLY B CA   1 
+ATOM   1093 C C    . GLY B 1 17 ? 30.339  7.400   15.110 1.00 23.21 ? ? ? ? ? ? 17  GLY B C    1 
+ATOM   1094 O O    . GLY B 1 17 ? 30.460  8.495   14.576 1.00 26.58 ? ? ? ? ? ? 17  GLY B O    1 
+ATOM   1095 H H    . GLY B 1 17 ? 31.595  4.698   15.200 1.00 15.00 ? ? ? ? ? ? 17  GLY B H    1 
+ATOM   1096 N N    . GLN B 1 18 ? 29.259  6.628   14.888 1.00 22.56 ? ? ? ? ? ? 18  GLN B N    1 
+ATOM   1097 C CA   . GLN B 1 18 ? 28.208  7.031   13.936 1.00 16.21 ? ? ? ? ? ? 18  GLN B CA   1 
+ATOM   1098 C C    . GLN B 1 18 ? 27.054  7.865   14.457 1.00 12.18 ? ? ? ? ? ? 18  GLN B C    1 
+ATOM   1099 O O    . GLN B 1 18 ? 26.491  7.608   15.509 1.00 9.33  ? ? ? ? ? ? 18  GLN B O    1 
+ATOM   1100 C CB   . GLN B 1 18 ? 27.677  5.814   13.157 1.00 18.45 ? ? ? ? ? ? 18  GLN B CB   1 
+ATOM   1101 C CG   . GLN B 1 18 ? 28.711  4.969   12.407 1.00 21.83 ? ? ? ? ? ? 18  GLN B CG   1 
+ATOM   1102 C CD   . GLN B 1 18 ? 29.484  5.767   11.340 1.00 31.86 ? ? ? ? ? ? 18  GLN B CD   1 
+ATOM   1103 O OE1  . GLN B 1 18 ? 29.459  5.507   10.154 1.00 36.21 ? ? ? ? ? ? 18  GLN B OE1  1 
+ATOM   1104 N NE2  . GLN B 1 18 ? 30.265  6.751   11.750 1.00 38.63 ? ? ? ? ? ? 18  GLN B NE2  1 
+ATOM   1105 H H    . GLN B 1 18 ? 29.143  5.839   15.481 1.00 15.00 ? ? ? ? ? ? 18  GLN B H    1 
+ATOM   1106 H HE21 . GLN B 1 18 ? 30.753  7.166   10.988 1.00 15.00 ? ? ? ? ? ? 18  GLN B HE21 1 
+ATOM   1107 H HE22 . GLN B 1 18 ? 30.409  7.077   12.678 1.00 15.00 ? ? ? ? ? ? 18  GLN B HE22 1 
+ATOM   1108 N N    . LEU B 1 19 ? 26.724  8.863   13.624 1.00 11.59 ? ? ? ? ? ? 19  LEU B N    1 
+ATOM   1109 C CA   . LEU B 1 19 ? 25.504  9.664   13.853 1.00 17.43 ? ? ? ? ? ? 19  LEU B CA   1 
+ATOM   1110 C C    . LEU B 1 19 ? 24.278  9.189   13.058 1.00 18.33 ? ? ? ? ? ? 19  LEU B C    1 
+ATOM   1111 O O    . LEU B 1 19 ? 24.321  9.210   11.834 1.00 15.36 ? ? ? ? ? ? 19  LEU B O    1 
+ATOM   1112 C CB   . LEU B 1 19 ? 25.725  11.148  13.493 1.00 19.73 ? ? ? ? ? ? 19  LEU B CB   1 
+ATOM   1113 C CG   . LEU B 1 19 ? 24.999  12.217  14.343 1.00 21.23 ? ? ? ? ? ? 19  LEU B CG   1 
+ATOM   1114 C CD1  . LEU B 1 19 ? 25.361  13.624  13.837 1.00 21.44 ? ? ? ? ? ? 19  LEU B CD1  1 
+ATOM   1115 C CD2  . LEU B 1 19 ? 23.485  12.072  14.414 1.00 18.91 ? ? ? ? ? ? 19  LEU B CD2  1 
+ATOM   1116 H H    . LEU B 1 19 ? 27.278  8.994   12.808 1.00 15.00 ? ? ? ? ? ? 19  LEU B H    1 
+ATOM   1117 N N    . LYS B 1 20 ? 23.215  8.804   13.816 1.00 16.80 ? ? ? ? ? ? 20  LYS B N    1 
+ATOM   1118 C CA   . LYS B 1 20 ? 21.904  8.407   13.282 1.00 15.52 ? ? ? ? ? ? 20  LYS B CA   1 
+ATOM   1119 C C    . LYS B 1 20 ? 20.676  9.181   13.812 1.00 17.36 ? ? ? ? ? ? 20  LYS B C    1 
+ATOM   1120 O O    . LYS B 1 20 ? 20.643  9.643   14.945 1.00 15.50 ? ? ? ? ? ? 20  LYS B O    1 
+ATOM   1121 C CB   . LYS B 1 20 ? 21.574  6.971   13.681 1.00 17.22 ? ? ? ? ? ? 20  LYS B CB   1 
+ATOM   1122 C CG   . LYS B 1 20 ? 22.607  5.882   13.524 1.00 13.99 ? ? ? ? ? ? 20  LYS B CG   1 
+ATOM   1123 C CD   . LYS B 1 20 ? 22.882  5.675   12.073 1.00 13.62 ? ? ? ? ? ? 20  LYS B CD   1 
+ATOM   1124 C CE   . LYS B 1 20 ? 24.025  4.717   11.895 1.00 16.99 ? ? ? ? ? ? 20  LYS B CE   1 
+ATOM   1125 N NZ   . LYS B 1 20 ? 24.484  4.868   10.504 1.00 24.02 ? ? ? ? ? ? 20  LYS B NZ   1 
+ATOM   1126 H H    . LYS B 1 20 ? 23.365  8.840   14.806 1.00 15.00 ? ? ? ? ? ? 20  LYS B H    1 
+ATOM   1127 H HZ1  . LYS B 1 20 ? 24.754  5.857   10.329 1.00 15.00 ? ? ? ? ? ? 20  LYS B HZ1  1 
+ATOM   1128 H HZ2  . LYS B 1 20 ? 25.303  4.247   10.342 1.00 15.00 ? ? ? ? ? ? 20  LYS B HZ2  1 
+ATOM   1129 H HZ3  . LYS B 1 20 ? 23.715  4.598   9.857  1.00 15.00 ? ? ? ? ? ? 20  LYS B HZ3  1 
+ATOM   1130 N N    . GLU B 1 21 ? 19.602  9.192   12.983 1.00 20.16 ? ? ? ? ? ? 21  GLU B N    1 
+ATOM   1131 C CA   . GLU B 1 21 ? 18.268  9.421   13.598 1.00 21.51 ? ? ? ? ? ? 21  GLU B CA   1 
+ATOM   1132 C C    . GLU B 1 21 ? 17.361  8.190   13.818 1.00 18.01 ? ? ? ? ? ? 21  GLU B C    1 
+ATOM   1133 O O    . GLU B 1 21 ? 17.343  7.233   13.047 1.00 18.22 ? ? ? ? ? ? 21  GLU B O    1 
+ATOM   1134 C CB   . GLU B 1 21 ? 17.480  10.520  12.888 1.00 27.81 ? ? ? ? ? ? 21  GLU B CB   1 
+ATOM   1135 C CG   . GLU B 1 21 ? 17.066  10.131  11.457 1.00 39.64 ? ? ? ? ? ? 21  GLU B CG   1 
+ATOM   1136 C CD   . GLU B 1 21 ? 15.964  11.031  10.886 1.00 45.64 ? ? ? ? ? ? 21  GLU B CD   1 
+ATOM   1137 O OE1  . GLU B 1 21 ? 15.654  12.058  11.515 1.00 50.60 ? ? ? ? ? ? 21  GLU B OE1  1 
+ATOM   1138 O OE2  . GLU B 1 21 ? 15.421  10.685  9.817  1.00 42.07 ? ? ? ? ? ? 21  GLU B OE2  1 
+ATOM   1139 H H    . GLU B 1 21 ? 19.729  8.916   12.035 1.00 15.00 ? ? ? ? ? ? 21  GLU B H    1 
+ATOM   1140 N N    . ALA B 1 22 ? 16.616  8.230   14.925 1.00 13.80 ? ? ? ? ? ? 22  ALA B N    1 
+ATOM   1141 C CA   . ALA B 1 22 ? 15.823  7.055   15.287 1.00 11.87 ? ? ? ? ? ? 22  ALA B CA   1 
+ATOM   1142 C C    . ALA B 1 22 ? 14.518  7.381   16.019 1.00 11.18 ? ? ? ? ? ? 22  ALA B C    1 
+ATOM   1143 O O    . ALA B 1 22 ? 14.447  8.415   16.662 1.00 11.74 ? ? ? ? ? ? 22  ALA B O    1 
+ATOM   1144 C CB   . ALA B 1 22 ? 16.666  6.101   16.149 1.00 10.30 ? ? ? ? ? ? 22  ALA B CB   1 
+ATOM   1145 H H    . ALA B 1 22 ? 16.676  9.025   15.523 1.00 15.00 ? ? ? ? ? ? 22  ALA B H    1 
+ATOM   1146 N N    . LEU B 1 23 ? 13.514  6.468   15.921 1.00 10.61 ? ? ? ? ? ? 23  LEU B N    1 
+ATOM   1147 C CA   . LEU B 1 23 ? 12.192  6.568   16.594 1.00 9.03  ? ? ? ? ? ? 23  LEU B CA   1 
+ATOM   1148 C C    . LEU B 1 23 ? 12.109  6.049   18.004 1.00 4.38  ? ? ? ? ? ? 23  LEU B C    1 
+ATOM   1149 O O    . LEU B 1 23 ? 12.334  4.875   18.258 1.00 3.93  ? ? ? ? ? ? 23  LEU B O    1 
+ATOM   1150 C CB   . LEU B 1 23 ? 11.040  5.757   15.925 1.00 14.89 ? ? ? ? ? ? 23  LEU B CB   1 
+ATOM   1151 C CG   . LEU B 1 23 ? 10.386  6.220   14.622 1.00 15.84 ? ? ? ? ? ? 23  LEU B CG   1 
+ATOM   1152 C CD1  . LEU B 1 23 ? 9.509   5.129   14.020 1.00 15.65 ? ? ? ? ? ? 23  LEU B CD1  1 
+ATOM   1153 C CD2  . LEU B 1 23 ? 9.588   7.493   14.822 1.00 18.35 ? ? ? ? ? ? 23  LEU B CD2  1 
+ATOM   1154 H H    . LEU B 1 23 ? 13.736  5.654   15.389 1.00 15.00 ? ? ? ? ? ? 23  LEU B H    1 
+ATOM   1155 N N    . LEU B 1 24 ? 11.672  6.936   18.895 1.00 4.41  ? ? ? ? ? ? 24  LEU B N    1 
+ATOM   1156 C CA   . LEU B 1 24 ? 11.209  6.427   20.199 1.00 5.96  ? ? ? ? ? ? 24  LEU B CA   1 
+ATOM   1157 C C    . LEU B 1 24 ? 9.869   5.589   20.226 1.00 6.17  ? ? ? ? ? ? 24  LEU B C    1 
+ATOM   1158 O O    . LEU B 1 24 ? 8.750   6.062   20.072 1.00 3.94  ? ? ? ? ? ? 24  LEU B O    1 
+ATOM   1159 C CB   . LEU B 1 24 ? 11.234  7.643   21.120 1.00 9.00  ? ? ? ? ? ? 24  LEU B CB   1 
+ATOM   1160 C CG   . LEU B 1 24 ? 12.381  7.678   22.141 1.00 12.19 ? ? ? ? ? ? 24  LEU B CG   1 
+ATOM   1161 C CD1  . LEU B 1 24 ? 13.719  7.199   21.578 1.00 6.06  ? ? ? ? ? ? 24  LEU B CD1  1 
+ATOM   1162 C CD2  . LEU B 1 24 ? 12.451  9.015   22.873 1.00 5.03  ? ? ? ? ? ? 24  LEU B CD2  1 
+ATOM   1163 H H    . LEU B 1 24 ? 11.549  7.886   18.602 1.00 15.00 ? ? ? ? ? ? 24  LEU B H    1 
+ATOM   1164 N N    . ASP B 1 25 ? 10.009  4.262   20.364 1.00 7.45  ? ? ? ? ? ? 25  ASP B N    1 
+ATOM   1165 C CA   . ASP B 1 25 ? 8.798   3.452   20.120 1.00 7.91  ? ? ? ? ? ? 25  ASP B CA   1 
+ATOM   1166 C C    . ASP B 1 25 ? 8.248   2.587   21.300 1.00 5.74  ? ? ? ? ? ? 25  ASP B C    1 
+ATOM   1167 O O    . ASP B 1 25 ? 8.641   1.467   21.562 1.00 6.02  ? ? ? ? ? ? 25  ASP B O    1 
+ATOM   1168 C CB   . ASP B 1 25 ? 9.015   2.651   18.801 1.00 9.14  ? ? ? ? ? ? 25  ASP B CB   1 
+ATOM   1169 C CG   . ASP B 1 25 ? 7.778   1.925   18.308 1.00 12.45 ? ? ? ? ? ? 25  ASP B CG   1 
+ATOM   1170 O OD1  . ASP B 1 25 ? 6.703   2.106   18.868 1.00 21.66 ? ? ? ? ? ? 25  ASP B OD1  1 
+ATOM   1171 O OD2  . ASP B 1 25 ? 7.881   1.162   17.360 1.00 11.59 ? ? ? ? ? ? 25  ASP B OD2  1 
+ATOM   1172 H H    . ASP B 1 25 ? 10.914  3.852   20.515 1.00 15.00 ? ? ? ? ? ? 25  ASP B H    1 
+ATOM   1173 N N    . THR B 1 26 ? 7.241   3.084   22.009 1.00 6.69  ? ? ? ? ? ? 26  THR B N    1 
+ATOM   1174 C CA   . THR B 1 26 ? 6.714   2.258   23.143 1.00 6.27  ? ? ? ? ? ? 26  THR B CA   1 
+ATOM   1175 C C    . THR B 1 26 ? 6.004   0.933   22.778 1.00 7.34  ? ? ? ? ? ? 26  THR B C    1 
+ATOM   1176 O O    . THR B 1 26 ? 5.793   0.036   23.578 1.00 8.88  ? ? ? ? ? ? 26  THR B O    1 
+ATOM   1177 C CB   . THR B 1 26 ? 5.729   3.109   23.933 1.00 6.84  ? ? ? ? ? ? 26  THR B CB   1 
+ATOM   1178 O OG1  . THR B 1 26 ? 4.608   3.464   23.074 1.00 9.25  ? ? ? ? ? ? 26  THR B OG1  1 
+ATOM   1179 C CG2  . THR B 1 26 ? 6.425   4.368   24.451 1.00 2.00  ? ? ? ? ? ? 26  THR B CG2  1 
+ATOM   1180 H H    . THR B 1 26 ? 6.901   4.007   21.818 1.00 15.00 ? ? ? ? ? ? 26  THR B H    1 
+ATOM   1181 H HG1  . THR B 1 26 ? 3.859   2.953   23.397 1.00 15.00 ? ? ? ? ? ? 26  THR B HG1  1 
+ATOM   1182 N N    . GLY B 1 27 ? 5.656   0.858   21.478 1.00 4.35  ? ? ? ? ? ? 27  GLY B N    1 
+ATOM   1183 C CA   . GLY B 1 27 ? 5.173   -0.400  20.906 1.00 9.46  ? ? ? ? ? ? 27  GLY B CA   1 
+ATOM   1184 C C    . GLY B 1 27 ? 6.203   -1.516  20.597 1.00 15.26 ? ? ? ? ? ? 27  GLY B C    1 
+ATOM   1185 O O    . GLY B 1 27 ? 5.877   -2.692  20.436 1.00 17.22 ? ? ? ? ? ? 27  GLY B O    1 
+ATOM   1186 H H    . GLY B 1 27 ? 5.801   1.683   20.945 1.00 15.00 ? ? ? ? ? ? 27  GLY B H    1 
+ATOM   1187 N N    . ALA B 1 28 ? 7.492   -1.103  20.522 1.00 14.40 ? ? ? ? ? ? 28  ALA B N    1 
+ATOM   1188 C CA   . ALA B 1 28 ? 8.551   -2.107  20.342 1.00 5.74  ? ? ? ? ? ? 28  ALA B CA   1 
+ATOM   1189 C C    . ALA B 1 28 ? 9.165   -2.701  21.615 1.00 2.42  ? ? ? ? ? ? 28  ALA B C    1 
+ATOM   1190 O O    . ALA B 1 28 ? 9.669   -2.061  22.526 1.00 2.00  ? ? ? ? ? ? 28  ALA B O    1 
+ATOM   1191 C CB   . ALA B 1 28 ? 9.661   -1.568  19.447 1.00 4.25  ? ? ? ? ? ? 28  ALA B CB   1 
+ATOM   1192 H H    . ALA B 1 28 ? 7.713   -0.156  20.744 1.00 15.00 ? ? ? ? ? ? 28  ALA B H    1 
+ATOM   1193 N N    . ASP B 1 29 ? 9.112   -4.029  21.619 1.00 2.74  ? ? ? ? ? ? 29  ASP B N    1 
+ATOM   1194 C CA   . ASP B 1 29 ? 9.838   -4.791  22.645 1.00 2.57  ? ? ? ? ? ? 29  ASP B CA   1 
+ATOM   1195 C C    . ASP B 1 29 ? 11.373  -4.638  22.626 1.00 3.27  ? ? ? ? ? ? 29  ASP B C    1 
+ATOM   1196 O O    . ASP B 1 29 ? 12.073  -4.576  23.621 1.00 7.51  ? ? ? ? ? ? 29  ASP B O    1 
+ATOM   1197 C CB   . ASP B 1 29 ? 9.512   -6.271  22.479 1.00 5.23  ? ? ? ? ? ? 29  ASP B CB   1 
+ATOM   1198 C CG   . ASP B 1 29 ? 8.133   -6.745  22.899 1.00 9.26  ? ? ? ? ? ? 29  ASP B CG   1 
+ATOM   1199 O OD1  . ASP B 1 29 ? 7.455   -6.048  23.657 1.00 14.61 ? ? ? ? ? ? 29  ASP B OD1  1 
+ATOM   1200 O OD2  . ASP B 1 29 ? 7.756   -7.845  22.469 1.00 8.73  ? ? ? ? ? ? 29  ASP B OD2  1 
+ATOM   1201 H H    . ASP B 1 29 ? 8.540   -4.432  20.905 1.00 15.00 ? ? ? ? ? ? 29  ASP B H    1 
+ATOM   1202 N N    . ASP B 1 30 ? 11.861  -4.594  21.390 1.00 6.36  ? ? ? ? ? ? 30  ASP B N    1 
+ATOM   1203 C CA   . ASP B 1 30 ? 13.280  -4.652  21.055 1.00 9.02  ? ? ? ? ? ? 30  ASP B CA   1 
+ATOM   1204 C C    . ASP B 1 30 ? 13.748  -3.529  20.146 1.00 8.29  ? ? ? ? ? ? 30  ASP B C    1 
+ATOM   1205 O O    . ASP B 1 30 ? 12.983  -2.852  19.483 1.00 11.43 ? ? ? ? ? ? 30  ASP B O    1 
+ATOM   1206 C CB   . ASP B 1 30 ? 13.615  -5.914  20.256 1.00 14.97 ? ? ? ? ? ? 30  ASP B CB   1 
+ATOM   1207 C CG   . ASP B 1 30 ? 13.403  -7.271  20.937 1.00 16.52 ? ? ? ? ? ? 30  ASP B CG   1 
+ATOM   1208 O OD1  . ASP B 1 30 ? 13.879  -7.478  22.077 1.00 13.64 ? ? ? ? ? ? 30  ASP B OD1  1 
+ATOM   1209 O OD2  . ASP B 1 30 ? 12.783  -8.114  20.271 1.00 16.84 ? ? ? ? ? ? 30  ASP B OD2  1 
+ATOM   1210 H H    . ASP B 1 30 ? 11.189  -4.560  20.656 1.00 15.00 ? ? ? ? ? ? 30  ASP B H    1 
+ATOM   1211 N N    . THR B 1 31 ? 15.069  -3.377  20.133 1.00 11.09 ? ? ? ? ? ? 31  THR B N    1 
+ATOM   1212 C CA   . THR B 1 31 ? 15.689  -2.288  19.330 1.00 10.79 ? ? ? ? ? ? 31  THR B CA   1 
+ATOM   1213 C C    . THR B 1 31 ? 16.168  -2.748  17.969 1.00 5.57  ? ? ? ? ? ? 31  THR B C    1 
+ATOM   1214 O O    . THR B 1 31 ? 16.972  -3.643  17.843 1.00 11.09 ? ? ? ? ? ? 31  THR B O    1 
+ATOM   1215 C CB   . THR B 1 31 ? 16.851  -1.587  20.106 1.00 7.86  ? ? ? ? ? ? 31  THR B CB   1 
+ATOM   1216 O OG1  . THR B 1 31 ? 16.360  -0.962  21.300 1.00 3.89  ? ? ? ? ? ? 31  THR B OG1  1 
+ATOM   1217 C CG2  . THR B 1 31 ? 17.629  -0.548  19.287 1.00 2.00  ? ? ? ? ? ? 31  THR B CG2  1 
+ATOM   1218 H H    . THR B 1 31 ? 15.617  -4.041  20.639 1.00 15.00 ? ? ? ? ? ? 31  THR B H    1 
+ATOM   1219 H HG1  . THR B 1 31 ? 16.103  -1.648  21.915 1.00 15.00 ? ? ? ? ? ? 31  THR B HG1  1 
+ATOM   1220 N N    . VAL B 1 32 ? 15.612  -2.144  16.947 1.00 6.15  ? ? ? ? ? ? 32  VAL B N    1 
+ATOM   1221 C CA   . VAL B 1 32 ? 15.849  -2.621  15.593 1.00 6.00  ? ? ? ? ? ? 32  VAL B CA   1 
+ATOM   1222 C C    . VAL B 1 32 ? 16.503  -1.559  14.738 1.00 7.16  ? ? ? ? ? ? 32  VAL B C    1 
+ATOM   1223 O O    . VAL B 1 32 ? 15.939  -0.497  14.526 1.00 12.47 ? ? ? ? ? ? 32  VAL B O    1 
+ATOM   1224 C CB   . VAL B 1 32 ? 14.518  -3.116  15.014 1.00 3.33  ? ? ? ? ? ? 32  VAL B CB   1 
+ATOM   1225 C CG1  . VAL B 1 32 ? 14.578  -3.566  13.547 1.00 8.75  ? ? ? ? ? ? 32  VAL B CG1  1 
+ATOM   1226 C CG2  . VAL B 1 32 ? 14.063  -4.290  15.870 1.00 2.01  ? ? ? ? ? ? 32  VAL B CG2  1 
+ATOM   1227 H H    . VAL B 1 32 ? 15.020  -1.362  17.150 1.00 15.00 ? ? ? ? ? ? 32  VAL B H    1 
+ATOM   1228 N N    . LEU B 1 33 ? 17.741  -1.848  14.325 1.00 7.71  ? ? ? ? ? ? 33  LEU B N    1 
+ATOM   1229 C CA   . LEU B 1 33 ? 18.539  -0.837  13.600 1.00 10.06 ? ? ? ? ? ? 33  LEU B CA   1 
+ATOM   1230 C C    . LEU B 1 33 ? 18.820  -1.204  12.169 1.00 9.90  ? ? ? ? ? ? 33  LEU B C    1 
+ATOM   1231 O O    . LEU B 1 33 ? 18.788  -2.357  11.795 1.00 15.88 ? ? ? ? ? ? 33  LEU B O    1 
+ATOM   1232 C CB   . LEU B 1 33 ? 19.892  -0.557  14.286 1.00 11.85 ? ? ? ? ? ? 33  LEU B CB   1 
+ATOM   1233 C CG   . LEU B 1 33 ? 20.078  0.579   15.330 1.00 14.18 ? ? ? ? ? ? 33  LEU B CG   1 
+ATOM   1234 C CD1  . LEU B 1 33 ? 18.852  0.924   16.195 1.00 13.47 ? ? ? ? ? ? 33  LEU B CD1  1 
+ATOM   1235 C CD2  . LEU B 1 33 ? 21.275  0.276   16.230 1.00 12.15 ? ? ? ? ? ? 33  LEU B CD2  1 
+ATOM   1236 H H    . LEU B 1 33 ? 18.087  -2.770  14.499 1.00 15.00 ? ? ? ? ? ? 33  LEU B H    1 
+ATOM   1237 N N    . GLU B 1 34 ? 19.111  -0.206  11.360 1.00 14.19 ? ? ? ? ? ? 34  GLU B N    1 
+ATOM   1238 C CA   . GLU B 1 34 ? 19.536  -0.485  9.975  1.00 16.04 ? ? ? ? ? ? 34  GLU B CA   1 
+ATOM   1239 C C    . GLU B 1 34 ? 20.898  -1.177  9.727  1.00 15.98 ? ? ? ? ? ? 34  GLU B C    1 
+ATOM   1240 O O    . GLU B 1 34 ? 21.813  -1.161  10.535 1.00 15.35 ? ? ? ? ? ? 34  GLU B O    1 
+ATOM   1241 C CB   . GLU B 1 34 ? 19.605  0.826   9.249  1.00 19.39 ? ? ? ? ? ? 34  GLU B CB   1 
+ATOM   1242 C CG   . GLU B 1 34 ? 20.722  1.739   9.795  1.00 26.76 ? ? ? ? ? ? 34  GLU B CG   1 
+ATOM   1243 C CD   . GLU B 1 34 ? 20.801  2.877   8.814  1.00 34.63 ? ? ? ? ? ? 34  GLU B CD   1 
+ATOM   1244 O OE1  . GLU B 1 34 ? 21.217  2.616   7.682  1.00 43.75 ? ? ? ? ? ? 34  GLU B OE1  1 
+ATOM   1245 O OE2  . GLU B 1 34 ? 20.420  3.998   9.160  1.00 32.10 ? ? ? ? ? ? 34  GLU B OE2  1 
+ATOM   1246 H H    . GLU B 1 34 ? 19.139  0.709   11.757 1.00 15.00 ? ? ? ? ? ? 34  GLU B H    1 
+ATOM   1247 N N    . GLU B 1 35 ? 21.037  -1.752  8.535  1.00 17.85 ? ? ? ? ? ? 35  GLU B N    1 
+ATOM   1248 C CA   . GLU B 1 35 ? 22.295  -2.452  8.201  1.00 19.01 ? ? ? ? ? ? 35  GLU B CA   1 
+ATOM   1249 C C    . GLU B 1 35 ? 23.624  -1.752  8.500  1.00 20.56 ? ? ? ? ? ? 35  GLU B C    1 
+ATOM   1250 O O    . GLU B 1 35 ? 23.953  -0.712  7.941  1.00 22.63 ? ? ? ? ? ? 35  GLU B O    1 
+ATOM   1251 C CB   . GLU B 1 35 ? 22.267  -2.892  6.739  1.00 18.71 ? ? ? ? ? ? 35  GLU B CB   1 
+ATOM   1252 C CG   . GLU B 1 35 ? 23.137  -4.070  6.309  1.00 25.41 ? ? ? ? ? ? 35  GLU B CG   1 
+ATOM   1253 C CD   . GLU B 1 35 ? 23.127  -5.194  7.320  1.00 31.07 ? ? ? ? ? ? 35  GLU B CD   1 
+ATOM   1254 O OE1  . GLU B 1 35 ? 22.065  -5.751  7.614  1.00 33.01 ? ? ? ? ? ? 35  GLU B OE1  1 
+ATOM   1255 O OE2  . GLU B 1 35 ? 24.211  -5.505  7.809  1.00 33.12 ? ? ? ? ? ? 35  GLU B OE2  1 
+ATOM   1256 H H    . GLU B 1 35 ? 20.282  -1.708  7.888  1.00 15.00 ? ? ? ? ? ? 35  GLU B H    1 
+ATOM   1257 N N    . MET B 1 36 ? 24.359  -2.401  9.417  1.00 17.85 ? ? ? ? ? ? 36  MET B N    1 
+ATOM   1258 C CA   . MET B 1 36 ? 25.668  -1.889  9.802  1.00 16.22 ? ? ? ? ? ? 36  MET B CA   1 
+ATOM   1259 C C    . MET B 1 36 ? 26.715  -2.887  10.316 1.00 19.10 ? ? ? ? ? ? 36  MET B C    1 
+ATOM   1260 O O    . MET B 1 36 ? 26.436  -3.975  10.790 1.00 20.28 ? ? ? ? ? ? 36  MET B O    1 
+ATOM   1261 C CB   . MET B 1 36 ? 25.499  -0.745  10.786 1.00 18.45 ? ? ? ? ? ? 36  MET B CB   1 
+ATOM   1262 C CG   . MET B 1 36 ? 25.081  -1.138  12.201 1.00 21.13 ? ? ? ? ? ? 36  MET B CG   1 
+ATOM   1263 S SD   . MET B 1 36 ? 25.048  0.354   13.194 1.00 23.85 ? ? ? ? ? ? 36  MET B SD   1 
+ATOM   1264 C CE   . MET B 1 36 ? 23.662  1.119   12.338 1.00 23.44 ? ? ? ? ? ? 36  MET B CE   1 
+ATOM   1265 H H    . MET B 1 36 ? 23.929  -3.187  9.853  1.00 15.00 ? ? ? ? ? ? 36  MET B H    1 
+ATOM   1266 N N    . ASN B 1 37 ? 27.986  -2.485  10.207 1.00 22.03 ? ? ? ? ? ? 37  ASN B N    1 
+ATOM   1267 C CA   . ASN B 1 37 ? 28.949  -3.438  10.791 1.00 23.18 ? ? ? ? ? ? 37  ASN B CA   1 
+ATOM   1268 C C    . ASN B 1 37 ? 29.378  -3.126  12.225 1.00 19.96 ? ? ? ? ? ? 37  ASN B C    1 
+ATOM   1269 O O    . ASN B 1 37 ? 29.725  -2.007  12.566 1.00 20.91 ? ? ? ? ? ? 37  ASN B O    1 
+ATOM   1270 C CB   . ASN B 1 37 ? 30.132  -3.676  9.826  1.00 27.49 ? ? ? ? ? ? 37  ASN B CB   1 
+ATOM   1271 C CG   . ASN B 1 37 ? 30.702  -5.077  10.023 1.00 35.24 ? ? ? ? ? ? 37  ASN B CG   1 
+ATOM   1272 O OD1  . ASN B 1 37 ? 30.397  -5.788  10.963 1.00 41.93 ? ? ? ? ? ? 37  ASN B OD1  1 
+ATOM   1273 N ND2  . ASN B 1 37 ? 31.570  -5.480  9.113  1.00 36.98 ? ? ? ? ? ? 37  ASN B ND2  1 
+ATOM   1274 H H    . ASN B 1 37 ? 28.195  -1.569  9.874  1.00 15.00 ? ? ? ? ? ? 37  ASN B H    1 
+ATOM   1275 H HD21 . ASN B 1 37 ? 31.921  -6.393  9.305  1.00 15.00 ? ? ? ? ? ? 37  ASN B HD21 1 
+ATOM   1276 H HD22 . ASN B 1 37 ? 31.883  -4.926  8.350  1.00 15.00 ? ? ? ? ? ? 37  ASN B HD22 1 
+ATOM   1277 N N    . LEU B 1 38 ? 29.309  -4.142  13.064 1.00 16.38 ? ? ? ? ? ? 38  LEU B N    1 
+ATOM   1278 C CA   . LEU B 1 38 ? 29.572  -3.902  14.486 1.00 13.73 ? ? ? ? ? ? 38  LEU B CA   1 
+ATOM   1279 C C    . LEU B 1 38 ? 30.672  -4.815  15.041 1.00 16.59 ? ? ? ? ? ? 38  LEU B C    1 
+ATOM   1280 O O    . LEU B 1 38 ? 30.881  -5.966  14.639 1.00 18.31 ? ? ? ? ? ? 38  LEU B O    1 
+ATOM   1281 C CB   . LEU B 1 38 ? 28.261  -4.104  15.252 1.00 8.78  ? ? ? ? ? ? 38  LEU B CB   1 
+ATOM   1282 C CG   . LEU B 1 38 ? 27.534  -2.931  15.893 1.00 8.20  ? ? ? ? ? ? 38  LEU B CG   1 
+ATOM   1283 C CD1  . LEU B 1 38 ? 27.680  -1.620  15.152 1.00 6.79  ? ? ? ? ? ? 38  LEU B CD1  1 
+ATOM   1284 C CD2  . LEU B 1 38 ? 26.049  -3.255  16.082 1.00 9.67  ? ? ? ? ? ? 38  LEU B CD2  1 
+ATOM   1285 H H    . LEU B 1 38 ? 29.106  -5.046  12.686 1.00 15.00 ? ? ? ? ? ? 38  LEU B H    1 
+ATOM   1286 N N    . PRO B 1 39 ? 31.437  -4.284  16.011 1.00 16.54 ? ? ? ? ? ? 39  PRO B N    1 
+ATOM   1287 C CA   . PRO B 1 39 ? 32.392  -5.211  16.638 1.00 16.80 ? ? ? ? ? ? 39  PRO B CA   1 
+ATOM   1288 C C    . PRO B 1 39 ? 31.710  -6.381  17.333 1.00 18.98 ? ? ? ? ? ? 39  PRO B C    1 
+ATOM   1289 O O    . PRO B 1 39 ? 30.861  -6.185  18.187 1.00 23.65 ? ? ? ? ? ? 39  PRO B O    1 
+ATOM   1290 C CB   . PRO B 1 39 ? 33.194  -4.307  17.571 1.00 11.55 ? ? ? ? ? ? 39  PRO B CB   1 
+ATOM   1291 C CG   . PRO B 1 39 ? 32.285  -3.098  17.816 1.00 18.60 ? ? ? ? ? ? 39  PRO B CG   1 
+ATOM   1292 C CD   . PRO B 1 39 ? 31.499  -2.919  16.509 1.00 15.25 ? ? ? ? ? ? 39  PRO B CD   1 
+ATOM   1293 N N    . GLY B 1 40 ? 32.112  -7.602  16.940 1.00 19.65 ? ? ? ? ? ? 40  GLY B N    1 
+ATOM   1294 C CA   . GLY B 1 40 ? 31.768  -8.774  17.771 1.00 19.46 ? ? ? ? ? ? 40  GLY B CA   1 
+ATOM   1295 C C    . GLY B 1 40 ? 31.086  -10.008 17.131 1.00 19.70 ? ? ? ? ? ? 40  GLY B C    1 
+ATOM   1296 O O    . GLY B 1 40 ? 30.880  -10.132 15.928 1.00 16.77 ? ? ? ? ? ? 40  GLY B O    1 
+ATOM   1297 H H    . GLY B 1 40 ? 32.609  -7.655  16.081 1.00 15.00 ? ? ? ? ? ? 40  GLY B H    1 
+ATOM   1298 N N    . LYS B 1 41 ? 30.735  -10.942 18.032 1.00 22.02 ? ? ? ? ? ? 41  LYS B N    1 
+ATOM   1299 C CA   . LYS B 1 41 ? 29.912  -12.108 17.617 1.00 23.82 ? ? ? ? ? ? 41  LYS B CA   1 
+ATOM   1300 C C    . LYS B 1 41 ? 28.393  -11.915 17.692 1.00 21.29 ? ? ? ? ? ? 41  LYS B C    1 
+ATOM   1301 O O    . LYS B 1 41 ? 27.859  -11.242 18.567 1.00 25.33 ? ? ? ? ? ? 41  LYS B O    1 
+ATOM   1302 C CB   . LYS B 1 41 ? 30.291  -13.337 18.450 1.00 28.74 ? ? ? ? ? ? 41  LYS B CB   1 
+ATOM   1303 C CG   . LYS B 1 41 ? 31.518  -14.026 17.845 1.00 36.82 ? ? ? ? ? ? 41  LYS B CG   1 
+ATOM   1304 C CD   . LYS B 1 41 ? 32.275  -14.891 18.859 1.00 43.84 ? ? ? ? ? ? 41  LYS B CD   1 
+ATOM   1305 C CE   . LYS B 1 41 ? 33.584  -15.475 18.292 1.00 50.21 ? ? ? ? ? ? 41  LYS B CE   1 
+ATOM   1306 N NZ   . LYS B 1 41 ? 34.272  -16.305 19.307 1.00 53.29 ? ? ? ? ? ? 41  LYS B NZ   1 
+ATOM   1307 H H    . LYS B 1 41 ? 30.884  -10.710 18.991 1.00 15.00 ? ? ? ? ? ? 41  LYS B H    1 
+ATOM   1308 H HZ1  . LYS B 1 41 ? 34.471  -15.730 20.151 1.00 15.00 ? ? ? ? ? ? 41  LYS B HZ1  1 
+ATOM   1309 H HZ2  . LYS B 1 41 ? 33.664  -17.106 19.573 1.00 15.00 ? ? ? ? ? ? 41  LYS B HZ2  1 
+ATOM   1310 H HZ3  . LYS B 1 41 ? 35.165  -16.665 18.913 1.00 15.00 ? ? ? ? ? ? 41  LYS B HZ3  1 
+ATOM   1311 N N    . TRP B 1 42 ? 27.716  -12.539 16.733 1.00 17.46 ? ? ? ? ? ? 42  TRP B N    1 
+ATOM   1312 C CA   . TRP B 1 42 ? 26.251  -12.403 16.649 1.00 13.49 ? ? ? ? ? ? 42  TRP B CA   1 
+ATOM   1313 C C    . TRP B 1 42 ? 25.510  -13.703 16.324 1.00 12.15 ? ? ? ? ? ? 42  TRP B C    1 
+ATOM   1314 O O    . TRP B 1 42 ? 26.051  -14.654 15.782 1.00 14.95 ? ? ? ? ? ? 42  TRP B O    1 
+ATOM   1315 C CB   . TRP B 1 42 ? 25.920  -11.301 15.634 1.00 12.14 ? ? ? ? ? ? 42  TRP B CB   1 
+ATOM   1316 C CG   . TRP B 1 42 ? 26.433  -11.709 14.276 1.00 13.33 ? ? ? ? ? ? 42  TRP B CG   1 
+ATOM   1317 C CD1  . TRP B 1 42 ? 27.694  -11.399 13.751 1.00 11.85 ? ? ? ? ? ? 42  TRP B CD1  1 
+ATOM   1318 C CD2  . TRP B 1 42 ? 25.816  -12.577 13.295 1.00 13.96 ? ? ? ? ? ? 42  TRP B CD2  1 
+ATOM   1319 N NE1  . TRP B 1 42 ? 27.895  -12.010 12.555 1.00 15.10 ? ? ? ? ? ? 42  TRP B NE1  1 
+ATOM   1320 C CE2  . TRP B 1 42 ? 26.761  -12.752 12.231 1.00 16.59 ? ? ? ? ? ? 42  TRP B CE2  1 
+ATOM   1321 C CE3  . TRP B 1 42 ? 24.574  -13.230 13.225 1.00 15.64 ? ? ? ? ? ? 42  TRP B CE3  1 
+ATOM   1322 C CZ2  . TRP B 1 42 ? 26.437  -13.571 11.121 1.00 13.61 ? ? ? ? ? ? 42  TRP B CZ2  1 
+ATOM   1323 C CZ3  . TRP B 1 42 ? 24.267  -14.045 12.116 1.00 15.99 ? ? ? ? ? ? 42  TRP B CZ3  1 
+ATOM   1324 C CH2  . TRP B 1 42 ? 25.190  -14.212 11.063 1.00 13.09 ? ? ? ? ? ? 42  TRP B CH2  1 
+ATOM   1325 H H    . TRP B 1 42 ? 28.224  -13.083 16.070 1.00 15.00 ? ? ? ? ? ? 42  TRP B H    1 
+ATOM   1326 H HE1  . TRP B 1 42 ? 28.703  -11.932 12.009 1.00 15.00 ? ? ? ? ? ? 42  TRP B HE1  1 
+ATOM   1327 N N    . LYS B 1 43 ? 24.230  -13.726 16.645 1.00 14.76 ? ? ? ? ? ? 43  LYS B N    1 
+ATOM   1328 C CA   . LYS B 1 43 ? 23.372  -14.840 16.156 1.00 15.01 ? ? ? ? ? ? 43  LYS B CA   1 
+ATOM   1329 C C    . LYS B 1 43 ? 22.199  -14.340 15.321 1.00 11.60 ? ? ? ? ? ? 43  LYS B C    1 
+ATOM   1330 O O    . LYS B 1 43 ? 21.748  -13.221 15.518 1.00 8.57  ? ? ? ? ? ? 43  LYS B O    1 
+ATOM   1331 C CB   . LYS B 1 43 ? 22.767  -15.644 17.315 1.00 16.41 ? ? ? ? ? ? 43  LYS B CB   1 
+ATOM   1332 C CG   . LYS B 1 43 ? 23.607  -15.698 18.598 1.00 25.64 ? ? ? ? ? ? 43  LYS B CG   1 
+ATOM   1333 C CD   . LYS B 1 43 ? 22.793  -16.192 19.807 1.00 30.49 ? ? ? ? ? ? 43  LYS B CD   1 
+ATOM   1334 C CE   . LYS B 1 43 ? 23.348  -15.681 21.147 1.00 36.04 ? ? ? ? ? ? 43  LYS B CE   1 
+ATOM   1335 N NZ   . LYS B 1 43 ? 22.471  -16.056 22.271 1.00 38.16 ? ? ? ? ? ? 43  LYS B NZ   1 
+ATOM   1336 H H    . LYS B 1 43 ? 23.865  -12.950 17.161 1.00 15.00 ? ? ? ? ? ? 43  LYS B H    1 
+ATOM   1337 H HZ1  . LYS B 1 43 ? 22.222  -17.062 22.183 1.00 15.00 ? ? ? ? ? ? 43  LYS B HZ1  1 
+ATOM   1338 H HZ2  . LYS B 1 43 ? 22.986  -15.906 23.162 1.00 15.00 ? ? ? ? ? ? 43  LYS B HZ2  1 
+ATOM   1339 H HZ3  . LYS B 1 43 ? 21.605  -15.481 22.263 1.00 15.00 ? ? ? ? ? ? 43  LYS B HZ3  1 
+ATOM   1340 N N    . PRO B 1 44 ? 21.685  -15.153 14.386 1.00 11.50 ? ? ? ? ? ? 44  PRO B N    1 
+ATOM   1341 C CA   . PRO B 1 44 ? 20.414  -14.773 13.752 1.00 10.15 ? ? ? ? ? ? 44  PRO B CA   1 
+ATOM   1342 C C    . PRO B 1 44 ? 19.083  -15.026 14.525 1.00 14.71 ? ? ? ? ? ? 44  PRO B C    1 
+ATOM   1343 O O    . PRO B 1 44 ? 18.892  -15.789 15.474 1.00 15.94 ? ? ? ? ? ? 44  PRO B O    1 
+ATOM   1344 C CB   . PRO B 1 44 ? 20.520  -15.507 12.434 1.00 7.39  ? ? ? ? ? ? 44  PRO B CB   1 
+ATOM   1345 C CG   . PRO B 1 44 ? 21.262  -16.797 12.740 1.00 10.30 ? ? ? ? ? ? 44  PRO B CG   1 
+ATOM   1346 C CD   . PRO B 1 44 ? 22.250  -16.379 13.839 1.00 15.80 ? ? ? ? ? ? 44  PRO B CD   1 
+ATOM   1347 N N    . LYS B 1 45 ? 18.106  -14.284 14.016 1.00 14.12 ? ? ? ? ? ? 45  LYS B N    1 
+ATOM   1348 C CA   . LYS B 1 45 ? 16.794  -14.321 14.642 1.00 7.59  ? ? ? ? ? ? 45  LYS B CA   1 
+ATOM   1349 C C    . LYS B 1 45 ? 15.674  -14.033 13.602 1.00 10.68 ? ? ? ? ? ? 45  LYS B C    1 
+ATOM   1350 O O    . LYS B 1 45 ? 15.874  -13.253 12.677 1.00 13.93 ? ? ? ? ? ? 45  LYS B O    1 
+ATOM   1351 C CB   . LYS B 1 45 ? 16.948  -13.268 15.700 1.00 2.27  ? ? ? ? ? ? 45  LYS B CB   1 
+ATOM   1352 C CG   . LYS B 1 45 ? 16.151  -13.533 16.934 1.00 10.10 ? ? ? ? ? ? 45  LYS B CG   1 
+ATOM   1353 C CD   . LYS B 1 45 ? 15.901  -12.228 17.660 1.00 13.52 ? ? ? ? ? ? 45  LYS B CD   1 
+ATOM   1354 C CE   . LYS B 1 45 ? 14.845  -12.483 18.738 1.00 22.70 ? ? ? ? ? ? 45  LYS B CE   1 
+ATOM   1355 N NZ   . LYS B 1 45 ? 14.288  -11.214 19.244 1.00 24.26 ? ? ? ? ? ? 45  LYS B NZ   1 
+ATOM   1356 H H    . LYS B 1 45 ? 18.350  -13.597 13.327 1.00 15.00 ? ? ? ? ? ? 45  LYS B H    1 
+ATOM   1357 H HZ1  . LYS B 1 45 ? 13.969  -10.630 18.445 1.00 15.00 ? ? ? ? ? ? 45  LYS B HZ1  1 
+ATOM   1358 H HZ2  . LYS B 1 45 ? 13.480  -11.422 19.864 1.00 15.00 ? ? ? ? ? ? 45  LYS B HZ2  1 
+ATOM   1359 H HZ3  . LYS B 1 45 ? 15.017  -10.705 19.784 1.00 15.00 ? ? ? ? ? ? 45  LYS B HZ3  1 
+ATOM   1360 N N    . MET B 1 46 ? 14.490  -14.663 13.752 1.00 15.78 ? ? ? ? ? ? 46  MET B N    1 
+ATOM   1361 C CA   . MET B 1 46 ? 13.281  -14.132 13.037 1.00 13.78 ? ? ? ? ? ? 46  MET B CA   1 
+ATOM   1362 C C    . MET B 1 46 ? 12.336  -13.203 13.877 1.00 11.68 ? ? ? ? ? ? 46  MET B C    1 
+ATOM   1363 O O    . MET B 1 46 ? 11.738  -13.624 14.856 1.00 11.56 ? ? ? ? ? ? 46  MET B O    1 
+ATOM   1364 C CB   . MET B 1 46 ? 12.405  -15.249 12.457 1.00 7.23  ? ? ? ? ? ? 46  MET B CB   1 
+ATOM   1365 C CG   . MET B 1 46 ? 13.121  -16.153 11.481 1.00 10.18 ? ? ? ? ? ? 46  MET B CG   1 
+ATOM   1366 S SD   . MET B 1 46 ? 13.485  -15.302 9.972  1.00 15.69 ? ? ? ? ? ? 46  MET B SD   1 
+ATOM   1367 C CE   . MET B 1 46 ? 11.863  -15.290 9.206  1.00 8.69  ? ? ? ? ? ? 46  MET B CE   1 
+ATOM   1368 H H    . MET B 1 46 ? 14.423  -15.366 14.457 1.00 15.00 ? ? ? ? ? ? 46  MET B H    1 
+ATOM   1369 N N    . ILE B 1 47 ? 12.207  -11.923 13.471 1.00 11.05 ? ? ? ? ? ? 47  ILE B N    1 
+ATOM   1370 C CA   . ILE B 1 47 ? 11.224  -11.056 14.153 1.00 8.18  ? ? ? ? ? ? 47  ILE B CA   1 
+ATOM   1371 C C    . ILE B 1 47 ? 10.063  -10.567 13.256 1.00 6.17  ? ? ? ? ? ? 47  ILE B C    1 
+ATOM   1372 O O    . ILE B 1 47 ? 10.203  -10.268 12.071 1.00 4.21  ? ? ? ? ? ? 47  ILE B O    1 
+ATOM   1373 C CB   . ILE B 1 47 ? 11.868  -9.870  14.915 1.00 6.47  ? ? ? ? ? ? 47  ILE B CB   1 
+ATOM   1374 C CG1  . ILE B 1 47 ? 12.676  -8.934  14.035 1.00 8.49  ? ? ? ? ? ? 47  ILE B CG1  1 
+ATOM   1375 C CG2  . ILE B 1 47 ? 12.748  -10.294 16.084 1.00 2.00  ? ? ? ? ? ? 47  ILE B CG2  1 
+ATOM   1376 C CD1  . ILE B 1 47 ? 12.795  -7.565  14.730 1.00 7.40  ? ? ? ? ? ? 47  ILE B CD1  1 
+ATOM   1377 H H    . ILE B 1 47 ? 12.692  -11.654 12.636 1.00 15.00 ? ? ? ? ? ? 47  ILE B H    1 
+ATOM   1378 N N    . GLY B 1 48 ? 8.867   -10.542 13.860 1.00 7.20  ? ? ? ? ? ? 48  GLY B N    1 
+ATOM   1379 C CA   . GLY B 1 48 ? 7.681   -10.220 13.032 1.00 8.57  ? ? ? ? ? ? 48  GLY B CA   1 
+ATOM   1380 C C    . GLY B 1 48 ? 6.758   -9.082  13.466 1.00 9.75  ? ? ? ? ? ? 48  GLY B C    1 
+ATOM   1381 O O    . GLY B 1 48 ? 6.748   -8.612  14.598 1.00 8.98  ? ? ? ? ? ? 48  GLY B O    1 
+ATOM   1382 H H    . GLY B 1 48 ? 8.821   -10.741 14.834 1.00 15.00 ? ? ? ? ? ? 48  GLY B H    1 
+ATOM   1383 N N    . GLY B 1 49 ? 5.941   -8.656  12.514 1.00 13.64 ? ? ? ? ? ? 49  GLY B N    1 
+ATOM   1384 C CA   . GLY B 1 49 ? 4.937   -7.642  12.885 1.00 12.84 ? ? ? ? ? ? 49  GLY B CA   1 
+ATOM   1385 C C    . GLY B 1 49 ? 4.027   -7.270  11.734 1.00 15.22 ? ? ? ? ? ? 49  GLY B C    1 
+ATOM   1386 O O    . GLY B 1 49 ? 3.748   -8.129  10.915 1.00 18.27 ? ? ? ? ? ? 49  GLY B O    1 
+ATOM   1387 H H    . GLY B 1 49 ? 5.989   -9.057  11.606 1.00 15.00 ? ? ? ? ? ? 49  GLY B H    1 
+ATOM   1388 N N    . ILE B 1 50 ? 3.573   -6.002  11.639 1.00 13.68 ? ? ? ? ? ? 50  ILE B N    1 
+ATOM   1389 C CA   . ILE B 1 50 ? 2.706   -5.646  10.491 1.00 11.58 ? ? ? ? ? ? 50  ILE B CA   1 
+ATOM   1390 C C    . ILE B 1 50 ? 3.278   -6.090  9.113  1.00 13.86 ? ? ? ? ? ? 50  ILE B C    1 
+ATOM   1391 O O    . ILE B 1 50 ? 4.400   -5.782  8.730  1.00 20.94 ? ? ? ? ? ? 50  ILE B O    1 
+ATOM   1392 C CB   . ILE B 1 50 ? 2.409   -4.126  10.524 1.00 10.42 ? ? ? ? ? ? 50  ILE B CB   1 
+ATOM   1393 C CG1  . ILE B 1 50 ? 1.846   -3.670  11.872 1.00 7.91  ? ? ? ? ? ? 50  ILE B CG1  1 
+ATOM   1394 C CG2  . ILE B 1 50 ? 1.502   -3.590  9.395  1.00 2.54  ? ? ? ? ? ? 50  ILE B CG2  1 
+ATOM   1395 C CD1  . ILE B 1 50 ? 0.604   -4.431  12.287 1.00 8.46  ? ? ? ? ? ? 50  ILE B CD1  1 
+ATOM   1396 H H    . ILE B 1 50 ? 3.886   -5.334  12.323 1.00 15.00 ? ? ? ? ? ? 50  ILE B H    1 
+ATOM   1397 N N    . GLY B 1 51 ? 2.506   -6.887  8.376  1.00 12.85 ? ? ? ? ? ? 51  GLY B N    1 
+ATOM   1398 C CA   . GLY B 1 51 ? 3.070   -7.232  7.062  1.00 11.85 ? ? ? ? ? ? 51  GLY B CA   1 
+ATOM   1399 C C    . GLY B 1 51 ? 3.804   -8.561  7.004  1.00 11.64 ? ? ? ? ? ? 51  GLY B C    1 
+ATOM   1400 O O    . GLY B 1 51 ? 3.910   -9.207  5.975  1.00 13.97 ? ? ? ? ? ? 51  GLY B O    1 
+ATOM   1401 H H    . GLY B 1 51 ? 1.636   -7.226  8.725  1.00 15.00 ? ? ? ? ? ? 51  GLY B H    1 
+ATOM   1402 N N    . GLY B 1 52 ? 4.281   -8.956  8.192  1.00 10.16 ? ? ? ? ? ? 52  GLY B N    1 
+ATOM   1403 C CA   . GLY B 1 52 ? 5.063   -10.188 8.325  1.00 8.77  ? ? ? ? ? ? 52  GLY B CA   1 
+ATOM   1404 C C    . GLY B 1 52 ? 6.412   -10.082 9.085  1.00 10.56 ? ? ? ? ? ? 52  GLY B C    1 
+ATOM   1405 O O    . GLY B 1 52 ? 6.637   -9.230  9.933  1.00 11.23 ? ? ? ? ? ? 52  GLY B O    1 
+ATOM   1406 H H    . GLY B 1 52 ? 4.104   -8.383  8.992  1.00 15.00 ? ? ? ? ? ? 52  GLY B H    1 
+ATOM   1407 N N    . PHE B 1 53 ? 7.281   -11.045 8.747  1.00 11.07 ? ? ? ? ? ? 53  PHE B N    1 
+ATOM   1408 C CA   . PHE B 1 53 ? 8.617   -11.307 9.317  1.00 11.70 ? ? ? ? ? ? 53  PHE B CA   1 
+ATOM   1409 C C    . PHE B 1 53 ? 9.829   -10.842 8.488  1.00 15.80 ? ? ? ? ? ? 53  PHE B C    1 
+ATOM   1410 O O    . PHE B 1 53 ? 9.897   -11.013 7.274  1.00 18.07 ? ? ? ? ? ? 53  PHE B O    1 
+ATOM   1411 C CB   . PHE B 1 53 ? 8.808   -12.806 9.572  1.00 4.31  ? ? ? ? ? ? 53  PHE B CB   1 
+ATOM   1412 C CG   . PHE B 1 53 ? 8.086   -13.211 10.823 1.00 4.87  ? ? ? ? ? ? 53  PHE B CG   1 
+ATOM   1413 C CD1  . PHE B 1 53 ? 6.707   -13.481 10.761 1.00 6.81  ? ? ? ? ? ? 53  PHE B CD1  1 
+ATOM   1414 C CD2  . PHE B 1 53 ? 8.807   -13.338 12.023 1.00 2.00  ? ? ? ? ? ? 53  PHE B CD2  1 
+ATOM   1415 C CE1  . PHE B 1 53 ? 6.043   -13.950 11.908 1.00 10.37 ? ? ? ? ? ? 53  PHE B CE1  1 
+ATOM   1416 C CE2  . PHE B 1 53 ? 8.152   -13.838 13.157 1.00 4.35  ? ? ? ? ? ? 53  PHE B CE2  1 
+ATOM   1417 C CZ   . PHE B 1 53 ? 6.780   -14.160 13.088 1.00 4.36  ? ? ? ? ? ? 53  PHE B CZ   1 
+ATOM   1418 H H    . PHE B 1 53 ? 6.973   -11.592 7.970  1.00 15.00 ? ? ? ? ? ? 53  PHE B H    1 
+ATOM   1419 N N    . ILE B 1 54 ? 10.807  -10.278 9.234  1.00 16.52 ? ? ? ? ? ? 54  ILE B N    1 
+ATOM   1420 C CA   . ILE B 1 54 ? 12.170  -10.098 8.704  1.00 10.33 ? ? ? ? ? ? 54  ILE B CA   1 
+ATOM   1421 C C    . ILE B 1 54 ? 13.260  -10.938 9.408  1.00 9.77  ? ? ? ? ? ? 54  ILE B C    1 
+ATOM   1422 O O    . ILE B 1 54 ? 13.132  -11.362 10.558 1.00 7.99  ? ? ? ? ? ? 54  ILE B O    1 
+ATOM   1423 C CB   . ILE B 1 54 ? 12.572  -8.613  8.634  1.00 6.25  ? ? ? ? ? ? 54  ILE B CB   1 
+ATOM   1424 C CG1  . ILE B 1 54 ? 12.653  -7.928  10.004 1.00 9.81  ? ? ? ? ? ? 54  ILE B CG1  1 
+ATOM   1425 C CG2  . ILE B 1 54 ? 11.639  -7.857  7.703  1.00 2.00  ? ? ? ? ? ? 54  ILE B CG2  1 
+ATOM   1426 C CD1  . ILE B 1 54 ? 13.384  -6.579  9.991  1.00 2.88  ? ? ? ? ? ? 54  ILE B CD1  1 
+ATOM   1427 H H    . ILE B 1 54 ? 10.591  -10.082 10.192 1.00 15.00 ? ? ? ? ? ? 54  ILE B H    1 
+ATOM   1428 N N    . LYS B 1 55 ? 14.367  -11.147 8.652  1.00 10.99 ? ? ? ? ? ? 55  LYS B N    1 
+ATOM   1429 C CA   . LYS B 1 55 ? 15.595  -11.645 9.329  1.00 10.11 ? ? ? ? ? ? 55  LYS B CA   1 
+ATOM   1430 C C    . LYS B 1 55 ? 16.630  -10.591 9.723  1.00 5.92  ? ? ? ? ? ? 55  LYS B C    1 
+ATOM   1431 O O    . LYS B 1 55 ? 16.878  -9.611  9.044  1.00 6.28  ? ? ? ? ? ? 55  LYS B O    1 
+ATOM   1432 C CB   . LYS B 1 55 ? 16.267  -12.792 8.562  1.00 12.08 ? ? ? ? ? ? 55  LYS B CB   1 
+ATOM   1433 C CG   . LYS B 1 55 ? 17.209  -13.621 9.428  1.00 18.95 ? ? ? ? ? ? 55  LYS B CG   1 
+ATOM   1434 C CD   . LYS B 1 55 ? 17.995  -14.639 8.595  1.00 26.21 ? ? ? ? ? ? 55  LYS B CD   1 
+ATOM   1435 C CE   . LYS B 1 55 ? 19.344  -14.978 9.238  1.00 30.94 ? ? ? ? ? ? 55  LYS B CE   1 
+ATOM   1436 N NZ   . LYS B 1 55 ? 20.154  -15.900 8.409  1.00 35.50 ? ? ? ? ? ? 55  LYS B NZ   1 
+ATOM   1437 H H    . LYS B 1 55 ? 14.363  -10.794 7.720  1.00 15.00 ? ? ? ? ? ? 55  LYS B H    1 
+ATOM   1438 H HZ1  . LYS B 1 55 ? 19.567  -16.713 8.131  1.00 15.00 ? ? ? ? ? ? 55  LYS B HZ1  1 
+ATOM   1439 H HZ2  . LYS B 1 55 ? 20.484  -15.400 7.560  1.00 15.00 ? ? ? ? ? ? 55  LYS B HZ2  1 
+ATOM   1440 H HZ3  . LYS B 1 55 ? 20.969  -16.233 8.962  1.00 15.00 ? ? ? ? ? ? 55  LYS B HZ3  1 
+ATOM   1441 N N    . VAL B 1 56 ? 17.170  -10.858 10.902 1.00 8.08  ? ? ? ? ? ? 56  VAL B N    1 
+ATOM   1442 C CA   . VAL B 1 56 ? 17.925  -9.967  11.800 1.00 8.36  ? ? ? ? ? ? 56  VAL B CA   1 
+ATOM   1443 C C    . VAL B 1 56 ? 19.180  -10.675 12.405 1.00 9.26  ? ? ? ? ? ? 56  VAL B C    1 
+ATOM   1444 O O    . VAL B 1 56 ? 19.237  -11.905 12.504 1.00 10.25 ? ? ? ? ? ? 56  VAL B O    1 
+ATOM   1445 C CB   . VAL B 1 56 ? 16.825  -9.604  12.832 1.00 11.67 ? ? ? ? ? ? 56  VAL B CB   1 
+ATOM   1446 C CG1  . VAL B 1 56 ? 17.084  -9.976  14.294 1.00 12.60 ? ? ? ? ? ? 56  VAL B CG1  1 
+ATOM   1447 C CG2  . VAL B 1 56 ? 16.255  -8.214  12.568 1.00 14.41 ? ? ? ? ? ? 56  VAL B CG2  1 
+ATOM   1448 H H    . VAL B 1 56 ? 16.866  -11.733 11.281 1.00 15.00 ? ? ? ? ? ? 56  VAL B H    1 
+ATOM   1449 N N    . ARG B 1 57 ? 20.168  -9.866  12.832 1.00 8.70  ? ? ? ? ? ? 57  ARG B N    1 
+ATOM   1450 C CA   . ARG B 1 57 ? 21.337  -10.349 13.610 1.00 10.33 ? ? ? ? ? ? 57  ARG B CA   1 
+ATOM   1451 C C    . ARG B 1 57 ? 21.395  -9.718  14.992 1.00 10.16 ? ? ? ? ? ? 57  ARG B C    1 
+ATOM   1452 O O    . ARG B 1 57 ? 21.362  -8.504  15.149 1.00 9.24  ? ? ? ? ? ? 57  ARG B O    1 
+ATOM   1453 C CB   . ARG B 1 57 ? 22.727  -10.090 12.937 1.00 8.35  ? ? ? ? ? ? 57  ARG B CB   1 
+ATOM   1454 C CG   . ARG B 1 57 ? 22.713  -10.404 11.425 1.00 13.65 ? ? ? ? ? ? 57  ARG B CG   1 
+ATOM   1455 C CD   . ARG B 1 57 ? 24.024  -10.465 10.619 1.00 11.84 ? ? ? ? ? ? 57  ARG B CD   1 
+ATOM   1456 N NE   . ARG B 1 57 ? 24.804  -9.225  10.674 1.00 16.18 ? ? ? ? ? ? 57  ARG B NE   1 
+ATOM   1457 C CZ   . ARG B 1 57 ? 24.649  -8.242  9.749  1.00 22.99 ? ? ? ? ? ? 57  ARG B CZ   1 
+ATOM   1458 N NH1  . ARG B 1 57 ? 23.787  -8.366  8.737  1.00 24.07 ? ? ? ? ? ? 57  ARG B NH1  1 
+ATOM   1459 N NH2  . ARG B 1 57 ? 25.371  -7.121  9.840  1.00 19.42 ? ? ? ? ? ? 57  ARG B NH2  1 
+ATOM   1460 H H    . ARG B 1 57 ? 20.044  -8.904  12.610 1.00 15.00 ? ? ? ? ? ? 57  ARG B H    1 
+ATOM   1461 H HE   . ARG B 1 57 ? 25.451  -9.064  11.420 1.00 15.00 ? ? ? ? ? ? 57  ARG B HE   1 
+ATOM   1462 H HH11 . ARG B 1 57 ? 23.234  -9.194  8.644  1.00 15.00 ? ? ? ? ? ? 57  ARG B HH11 1 
+ATOM   1463 H HH12 . ARG B 1 57 ? 23.691  -7.628  8.068  1.00 15.00 ? ? ? ? ? ? 57  ARG B HH12 1 
+ATOM   1464 H HH21 . ARG B 1 57 ? 26.017  -7.011  10.597 1.00 15.00 ? ? ? ? ? ? 57  ARG B HH21 1 
+ATOM   1465 H HH22 . ARG B 1 57 ? 25.270  -6.397  9.158  1.00 15.00 ? ? ? ? ? ? 57  ARG B HH22 1 
+ATOM   1466 N N    . GLN B 1 58 ? 21.486  -10.570 15.988 1.00 7.03  ? ? ? ? ? ? 58  GLN B N    1 
+ATOM   1467 C CA   . GLN B 1 58 ? 21.592  -10.082 17.357 1.00 10.22 ? ? ? ? ? ? 58  GLN B CA   1 
+ATOM   1468 C C    . GLN B 1 58 ? 22.996  -9.771  17.916 1.00 13.31 ? ? ? ? ? ? 58  GLN B C    1 
+ATOM   1469 O O    . GLN B 1 58 ? 23.802  -10.678 18.113 1.00 16.89 ? ? ? ? ? ? 58  GLN B O    1 
+ATOM   1470 C CB   . GLN B 1 58 ? 20.886  -11.120 18.237 1.00 12.64 ? ? ? ? ? ? 58  GLN B CB   1 
+ATOM   1471 C CG   . GLN B 1 58 ? 21.070  -10.886 19.729 1.00 17.77 ? ? ? ? ? ? 58  GLN B CG   1 
+ATOM   1472 C CD   . GLN B 1 58 ? 20.058  -11.736 20.440 1.00 25.70 ? ? ? ? ? ? 58  GLN B CD   1 
+ATOM   1473 O OE1  . GLN B 1 58 ? 19.913  -12.907 20.192 1.00 33.64 ? ? ? ? ? ? 58  GLN B OE1  1 
+ATOM   1474 N NE2  . GLN B 1 58 ? 19.283  -11.126 21.315 1.00 30.17 ? ? ? ? ? ? 58  GLN B NE2  1 
+ATOM   1475 H H    . GLN B 1 58 ? 21.408  -11.533 15.773 1.00 15.00 ? ? ? ? ? ? 58  GLN B H    1 
+ATOM   1476 H HE21 . GLN B 1 58 ? 18.621  -11.771 21.684 1.00 15.00 ? ? ? ? ? ? 58  GLN B HE21 1 
+ATOM   1477 H HE22 . GLN B 1 58 ? 19.338  -10.167 21.559 1.00 15.00 ? ? ? ? ? ? 58  GLN B HE22 1 
+ATOM   1478 N N    . TYR B 1 59 ? 23.236  -8.475  18.241 1.00 11.16 ? ? ? ? ? ? 59  TYR B N    1 
+ATOM   1479 C CA   . TYR B 1 59 ? 24.436  -8.173  19.042 1.00 7.33  ? ? ? ? ? ? 59  TYR B CA   1 
+ATOM   1480 C C    . TYR B 1 59 ? 24.160  -7.804  20.484 1.00 7.47  ? ? ? ? ? ? 59  TYR B C    1 
+ATOM   1481 O O    . TYR B 1 59 ? 23.241  -7.060  20.840 1.00 10.58 ? ? ? ? ? ? 59  TYR B O    1 
+ATOM   1482 C CB   . TYR B 1 59 ? 25.371  -7.105  18.436 1.00 4.61  ? ? ? ? ? ? 59  TYR B CB   1 
+ATOM   1483 C CG   . TYR B 1 59 ? 25.778  -7.327  16.992 1.00 2.00  ? ? ? ? ? ? 59  TYR B CG   1 
+ATOM   1484 C CD1  . TYR B 1 59 ? 24.840  -7.147  15.954 1.00 3.44  ? ? ? ? ? ? 59  TYR B CD1  1 
+ATOM   1485 C CD2  . TYR B 1 59 ? 27.113  -7.657  16.698 1.00 2.40  ? ? ? ? ? ? 59  TYR B CD2  1 
+ATOM   1486 C CE1  . TYR B 1 59 ? 25.261  -7.249  14.608 1.00 7.27  ? ? ? ? ? ? 59  TYR B CE1  1 
+ATOM   1487 C CE2  . TYR B 1 59 ? 27.540  -7.767  15.353 1.00 2.54  ? ? ? ? ? ? 59  TYR B CE2  1 
+ATOM   1488 C CZ   . TYR B 1 59 ? 26.618  -7.530  14.311 1.00 7.43  ? ? ? ? ? ? 59  TYR B CZ   1 
+ATOM   1489 O OH   . TYR B 1 59 ? 27.042  -7.529  12.985 1.00 11.55 ? ? ? ? ? ? 59  TYR B OH   1 
+ATOM   1490 H H    . TYR B 1 59 ? 22.548  -7.789  17.999 1.00 15.00 ? ? ? ? ? ? 59  TYR B H    1 
+ATOM   1491 H HH   . TYR B 1 59 ? 27.983  -7.657  12.954 1.00 15.00 ? ? ? ? ? ? 59  TYR B HH   1 
+ATOM   1492 N N    . ASP B 1 60 ? 25.010  -8.383  21.321 1.00 5.52  ? ? ? ? ? ? 60  ASP B N    1 
+ATOM   1493 C CA   . ASP B 1 60 ? 24.952  -8.043  22.752 1.00 11.07 ? ? ? ? ? ? 60  ASP B CA   1 
+ATOM   1494 C C    . ASP B 1 60 ? 25.991  -7.060  23.263 1.00 13.43 ? ? ? ? ? ? 60  ASP B C    1 
+ATOM   1495 O O    . ASP B 1 60 ? 27.047  -6.935  22.676 1.00 20.73 ? ? ? ? ? ? 60  ASP B O    1 
+ATOM   1496 C CB   . ASP B 1 60 ? 25.082  -9.282  23.617 1.00 15.28 ? ? ? ? ? ? 60  ASP B CB   1 
+ATOM   1497 C CG   . ASP B 1 60 ? 23.954  -10.241 23.296 1.00 18.44 ? ? ? ? ? ? 60  ASP B CG   1 
+ATOM   1498 O OD1  . ASP B 1 60 ? 22.860  -9.744  23.015 1.00 16.85 ? ? ? ? ? ? 60  ASP B OD1  1 
+ATOM   1499 O OD2  . ASP B 1 60 ? 24.181  -11.465 23.320 1.00 19.95 ? ? ? ? ? ? 60  ASP B OD2  1 
+ATOM   1500 H H    . ASP B 1 60 ? 25.741  -8.939  20.927 1.00 15.00 ? ? ? ? ? ? 60  ASP B H    1 
+ATOM   1501 N N    . GLN B 1 61 ? 25.680  -6.359  24.359 1.00 11.99 ? ? ? ? ? ? 61  GLN B N    1 
+ATOM   1502 C CA   . GLN B 1 61 ? 26.655  -5.387  24.929 1.00 14.03 ? ? ? ? ? ? 61  GLN B CA   1 
+ATOM   1503 C C    . GLN B 1 61 ? 27.100  -4.131  24.148 1.00 12.65 ? ? ? ? ? ? 61  GLN B C    1 
+ATOM   1504 O O    . GLN B 1 61 ? 28.092  -3.460  24.385 1.00 9.03  ? ? ? ? ? ? 61  GLN B O    1 
+ATOM   1505 C CB   . GLN B 1 61 ? 27.843  -6.114  25.593 1.00 24.34 ? ? ? ? ? ? 61  GLN B CB   1 
+ATOM   1506 C CG   . GLN B 1 61 ? 27.531  -6.962  26.835 1.00 35.39 ? ? ? ? ? ? 61  GLN B CG   1 
+ATOM   1507 C CD   . GLN B 1 61 ? 26.983  -6.063  27.946 1.00 47.74 ? ? ? ? ? ? 61  GLN B CD   1 
+ATOM   1508 O OE1  . GLN B 1 61 ? 26.140  -5.195  27.786 1.00 51.02 ? ? ? ? ? ? 61  GLN B OE1  1 
+ATOM   1509 N NE2  . GLN B 1 61 ? 27.471  -6.306  29.148 1.00 55.07 ? ? ? ? ? ? 61  GLN B NE2  1 
+ATOM   1510 H H    . GLN B 1 61 ? 24.795  -6.513  24.791 1.00 15.00 ? ? ? ? ? ? 61  GLN B H    1 
+ATOM   1511 H HE21 . GLN B 1 61 ? 27.031  -5.678  29.788 1.00 15.00 ? ? ? ? ? ? 61  GLN B HE21 1 
+ATOM   1512 H HE22 . GLN B 1 61 ? 28.160  -6.986  29.364 1.00 15.00 ? ? ? ? ? ? 61  GLN B HE22 1 
+ATOM   1513 N N    . ILE B 1 62 ? 26.251  -3.796  23.179 1.00 15.70 ? ? ? ? ? ? 62  ILE B N    1 
+ATOM   1514 C CA   . ILE B 1 62 ? 26.481  -2.555  22.443 1.00 12.03 ? ? ? ? ? ? 62  ILE B CA   1 
+ATOM   1515 C C    . ILE B 1 62 ? 26.180  -1.354  23.300 1.00 14.39 ? ? ? ? ? ? 62  ILE B C    1 
+ATOM   1516 O O    . ILE B 1 62 ? 25.092  -1.272  23.856 1.00 12.23 ? ? ? ? ? ? 62  ILE B O    1 
+ATOM   1517 C CB   . ILE B 1 62 ? 25.600  -2.457  21.182 1.00 5.49  ? ? ? ? ? ? 62  ILE B CB   1 
+ATOM   1518 C CG1  . ILE B 1 62 ? 25.559  -3.776  20.432 1.00 5.59  ? ? ? ? ? ? 62  ILE B CG1  1 
+ATOM   1519 C CG2  . ILE B 1 62 ? 26.128  -1.327  20.278 1.00 3.31  ? ? ? ? ? ? 62  ILE B CG2  1 
+ATOM   1520 C CD1  . ILE B 1 62 ? 26.921  -4.324  19.958 1.00 7.41  ? ? ? ? ? ? 62  ILE B CD1  1 
+ATOM   1521 H H    . ILE B 1 62 ? 25.381  -4.278  23.102 1.00 15.00 ? ? ? ? ? ? 62  ILE B H    1 
+ATOM   1522 N N    . PRO B 1 63 ? 27.164  -0.428  23.385 1.00 15.61 ? ? ? ? ? ? 63  PRO B N    1 
+ATOM   1523 C CA   . PRO B 1 63 ? 26.906  0.898   23.941 1.00 13.48 ? ? ? ? ? ? 63  PRO B CA   1 
+ATOM   1524 C C    . PRO B 1 63 ? 26.293  1.795   22.909 1.00 13.82 ? ? ? ? ? ? 63  PRO B C    1 
+ATOM   1525 O O    . PRO B 1 63 ? 26.734  1.853   21.766 1.00 15.11 ? ? ? ? ? ? 63  PRO B O    1 
+ATOM   1526 C CB   . PRO B 1 63 ? 28.303  1.391   24.340 1.00 14.26 ? ? ? ? ? ? 63  PRO B CB   1 
+ATOM   1527 C CG   . PRO B 1 63 ? 29.197  0.154   24.279 1.00 19.67 ? ? ? ? ? ? 63  PRO B CG   1 
+ATOM   1528 C CD   . PRO B 1 63 ? 28.572  -0.618  23.111 1.00 19.48 ? ? ? ? ? ? 63  PRO B CD   1 
+ATOM   1529 N N    . VAL B 1 64 ? 25.233  2.488   23.357 1.00 14.77 ? ? ? ? ? ? 64  VAL B N    1 
+ATOM   1530 C CA   . VAL B 1 64 ? 24.634  3.508   22.485 1.00 13.40 ? ? ? ? ? ? 64  VAL B CA   1 
+ATOM   1531 C C    . VAL B 1 64 ? 24.339  4.803   23.230 1.00 15.46 ? ? ? ? ? ? 64  VAL B C    1 
+ATOM   1532 O O    . VAL B 1 64 ? 23.944  4.810   24.387 1.00 16.60 ? ? ? ? ? ? 64  VAL B O    1 
+ATOM   1533 C CB   . VAL B 1 64 ? 23.501  2.988   21.503 1.00 11.21 ? ? ? ? ? ? 64  VAL B CB   1 
+ATOM   1534 C CG1  . VAL B 1 64 ? 22.926  1.611   21.779 1.00 3.55  ? ? ? ? ? ? 64  VAL B CG1  1 
+ATOM   1535 C CG2  . VAL B 1 64 ? 22.439  4.014   21.112 1.00 8.00  ? ? ? ? ? ? 64  VAL B CG2  1 
+ATOM   1536 H H    . VAL B 1 64 ? 24.918  2.327   24.293 1.00 15.00 ? ? ? ? ? ? 64  VAL B H    1 
+ATOM   1537 N N    . GLU B 1 65 ? 24.606  5.911   22.539 1.00 16.43 ? ? ? ? ? ? 65  GLU B N    1 
+ATOM   1538 C CA   . GLU B 1 65 ? 24.175  7.152   23.161 1.00 18.66 ? ? ? ? ? ? 65  GLU B CA   1 
+ATOM   1539 C C    . GLU B 1 65 ? 22.979  7.838   22.511 1.00 19.98 ? ? ? ? ? ? 65  GLU B C    1 
+ATOM   1540 O O    . GLU B 1 65 ? 22.969  8.218   21.351 1.00 20.05 ? ? ? ? ? ? 65  GLU B O    1 
+ATOM   1541 C CB   . GLU B 1 65 ? 25.336  8.115   23.378 1.00 21.70 ? ? ? ? ? ? 65  GLU B CB   1 
+ATOM   1542 C CG   . GLU B 1 65 ? 24.919  9.208   24.341 1.00 29.65 ? ? ? ? ? ? 65  GLU B CG   1 
+ATOM   1543 C CD   . GLU B 1 65 ? 26.083  10.070  24.736 1.00 36.74 ? ? ? ? ? ? 65  GLU B CD   1 
+ATOM   1544 O OE1  . GLU B 1 65 ? 26.320  11.055  24.038 1.00 38.38 ? ? ? ? ? ? 65  GLU B OE1  1 
+ATOM   1545 O OE2  . GLU B 1 65 ? 26.723  9.772   25.754 1.00 42.36 ? ? ? ? ? ? 65  GLU B OE2  1 
+ATOM   1546 H H    . GLU B 1 65 ? 25.013  5.841   21.629 1.00 15.00 ? ? ? ? ? ? 65  GLU B H    1 
+ATOM   1547 N N    . ILE B 1 66 ? 21.940  7.962   23.333 1.00 18.67 ? ? ? ? ? ? 66  ILE B N    1 
+ATOM   1548 C CA   . ILE B 1 66 ? 20.655  8.450   22.838 1.00 21.20 ? ? ? ? ? ? 66  ILE B CA   1 
+ATOM   1549 C C    . ILE B 1 66 ? 20.204  9.728   23.515 1.00 22.01 ? ? ? ? ? ? 66  ILE B C    1 
+ATOM   1550 O O    . ILE B 1 66 ? 20.030  9.800   24.731 1.00 17.93 ? ? ? ? ? ? 66  ILE B O    1 
+ATOM   1551 C CB   . ILE B 1 66 ? 19.633  7.322   22.954 1.00 29.17 ? ? ? ? ? ? 66  ILE B CB   1 
+ATOM   1552 C CG1  . ILE B 1 66 ? 18.184  7.765   22.953 1.00 29.67 ? ? ? ? ? ? 66  ILE B CG1  1 
+ATOM   1553 C CG2  . ILE B 1 66 ? 19.883  6.414   24.176 1.00 36.07 ? ? ? ? ? ? 66  ILE B CG2  1 
+ATOM   1554 C CD1  . ILE B 1 66 ? 17.378  6.470   22.919 1.00 37.39 ? ? ? ? ? ? 66  ILE B CD1  1 
+ATOM   1555 H H    . ILE B 1 66 ? 22.084  7.662   24.277 1.00 15.00 ? ? ? ? ? ? 66  ILE B H    1 
+ATOM   1556 N N    . CYS B 1 67 ? 20.130  10.773  22.653 1.00 21.67 ? ? ? ? ? ? 67  CYS B N    1 
+ATOM   1557 C CA   . CYS B 1 67 ? 19.868  12.129  23.183 1.00 24.86 ? ? ? ? ? ? 67  CYS B CA   1 
+ATOM   1558 C C    . CYS B 1 67 ? 20.683  12.628  24.398 1.00 27.18 ? ? ? ? ? ? 67  CYS B C    1 
+ATOM   1559 O O    . CYS B 1 67 ? 20.158  13.217  25.331 1.00 32.07 ? ? ? ? ? ? 67  CYS B O    1 
+ATOM   1560 C CB   . CYS B 1 67 ? 18.379  12.323  23.536 1.00 26.01 ? ? ? ? ? ? 67  CYS B CB   1 
+ATOM   1561 S SG   . CYS B 1 67 ? 17.441  13.262  22.312 1.00 31.34 ? ? ? ? ? ? 67  CYS B SG   1 
+ATOM   1562 H H    . CYS B 1 67 ? 20.189  10.569  21.672 1.00 15.00 ? ? ? ? ? ? 67  CYS B H    1 
+ATOM   1563 N N    . GLY B 1 68 ? 21.999  12.356  24.407 1.00 25.32 ? ? ? ? ? ? 68  GLY B N    1 
+ATOM   1564 C CA   . GLY B 1 68 ? 22.716  12.679  25.663 1.00 19.59 ? ? ? ? ? ? 68  GLY B CA   1 
+ATOM   1565 C C    . GLY B 1 68 ? 22.794  11.604  26.757 1.00 19.67 ? ? ? ? ? ? 68  GLY B C    1 
+ATOM   1566 O O    . GLY B 1 68 ? 23.457  11.726  27.772 1.00 20.47 ? ? ? ? ? ? 68  GLY B O    1 
+ATOM   1567 H H    . GLY B 1 68 ? 22.406  11.891  23.626 1.00 15.00 ? ? ? ? ? ? 68  GLY B H    1 
+ATOM   1568 N N    . HIS B 1 69 ? 22.110  10.491  26.512 1.00 19.22 ? ? ? ? ? ? 69  HIS B N    1 
+ATOM   1569 C CA   . HIS B 1 69 ? 22.143  9.499   27.575 1.00 21.19 ? ? ? ? ? ? 69  HIS B CA   1 
+ATOM   1570 C C    . HIS B 1 69 ? 22.852  8.196   27.168 1.00 23.33 ? ? ? ? ? ? 69  HIS B C    1 
+ATOM   1571 O O    . HIS B 1 69 ? 22.624  7.632   26.113 1.00 25.34 ? ? ? ? ? ? 69  HIS B O    1 
+ATOM   1572 C CB   . HIS B 1 69 ? 20.703  9.191   28.092 1.00 25.56 ? ? ? ? ? ? 69  HIS B CB   1 
+ATOM   1573 C CG   . HIS B 1 69 ? 19.843  10.386  28.515 1.00 28.62 ? ? ? ? ? ? 69  HIS B CG   1 
+ATOM   1574 N ND1  . HIS B 1 69 ? 19.325  10.554  29.754 1.00 28.41 ? ? ? ? ? ? 69  HIS B ND1  1 
+ATOM   1575 C CD2  . HIS B 1 69 ? 19.453  11.490  27.750 1.00 30.83 ? ? ? ? ? ? 69  HIS B CD2  1 
+ATOM   1576 C CE1  . HIS B 1 69 ? 18.641  11.738  29.777 1.00 30.39 ? ? ? ? ? ? 69  HIS B CE1  1 
+ATOM   1577 N NE2  . HIS B 1 69 ? 18.726  12.315  28.538 1.00 33.59 ? ? ? ? ? ? 69  HIS B NE2  1 
+ATOM   1578 H H    . HIS B 1 69 ? 21.463  10.446  25.757 1.00 15.00 ? ? ? ? ? ? 69  HIS B H    1 
+ATOM   1579 H HD1  . HIS B 1 69 ? 19.357  9.932   30.504 1.00 15.00 ? ? ? ? ? ? 69  HIS B HD1  1 
+ATOM   1580 N N    . LYS B 1 70 ? 23.683  7.692   28.070 1.00 26.10 ? ? ? ? ? ? 70  LYS B N    1 
+ATOM   1581 C CA   . LYS B 1 70 ? 24.147  6.296   27.941 1.00 26.44 ? ? ? ? ? ? 70  LYS B CA   1 
+ATOM   1582 C C    . LYS B 1 70 ? 23.153  5.138   28.154 1.00 24.20 ? ? ? ? ? ? 70  LYS B C    1 
+ATOM   1583 O O    . LYS B 1 70 ? 22.630  4.904   29.238 1.00 22.46 ? ? ? ? ? ? 70  LYS B O    1 
+ATOM   1584 C CB   . LYS B 1 70 ? 25.305  5.947   28.897 1.00 32.97 ? ? ? ? ? ? 70  LYS B CB   1 
+ATOM   1585 C CG   . LYS B 1 70 ? 25.920  7.049   29.766 1.00 45.39 ? ? ? ? ? ? 70  LYS B CG   1 
+ATOM   1586 C CD   . LYS B 1 70 ? 27.070  7.863   29.144 1.00 55.83 ? ? ? ? ? ? 70  LYS B CD   1 
+ATOM   1587 C CE   . LYS B 1 70 ? 27.628  8.851   30.192 1.00 61.60 ? ? ? ? ? ? 70  LYS B CE   1 
+ATOM   1588 N NZ   . LYS B 1 70 ? 29.049  9.144   29.936 1.00 66.82 ? ? ? ? ? ? 70  LYS B NZ   1 
+ATOM   1589 H H    . LYS B 1 70 ? 23.780  8.222   28.908 1.00 15.00 ? ? ? ? ? ? 70  LYS B H    1 
+ATOM   1590 H HZ1  . LYS B 1 70 ? 29.401  8.506   29.193 1.00 15.00 ? ? ? ? ? ? 70  LYS B HZ1  1 
+ATOM   1591 H HZ2  . LYS B 1 70 ? 29.168  10.130  29.630 1.00 15.00 ? ? ? ? ? ? 70  LYS B HZ2  1 
+ATOM   1592 H HZ3  . LYS B 1 70 ? 29.597  8.979   30.806 1.00 15.00 ? ? ? ? ? ? 70  LYS B HZ3  1 
+ATOM   1593 N N    . ALA B 1 71 ? 23.009  4.349   27.090 1.00 21.63 ? ? ? ? ? ? 71  ALA B N    1 
+ATOM   1594 C CA   . ALA B 1 71 ? 22.576  2.978   27.368 1.00 18.01 ? ? ? ? ? ? 71  ALA B CA   1 
+ATOM   1595 C C    . ALA B 1 71 ? 23.596  1.930   26.894 1.00 16.20 ? ? ? ? ? ? 71  ALA B C    1 
+ATOM   1596 O O    . ALA B 1 71 ? 24.524  2.199   26.131 1.00 17.84 ? ? ? ? ? ? 71  ALA B O    1 
+ATOM   1597 C CB   . ALA B 1 71 ? 21.223  2.724   26.702 1.00 15.87 ? ? ? ? ? ? 71  ALA B CB   1 
+ATOM   1598 H H    . ALA B 1 71 ? 23.336  4.643   26.191 1.00 15.00 ? ? ? ? ? ? 71  ALA B H    1 
+ATOM   1599 N N    . ILE B 1 72 ? 23.382  0.708   27.363 1.00 13.59 ? ? ? ? ? ? 72  ILE B N    1 
+ATOM   1600 C CA   . ILE B 1 72 ? 24.104  -0.478  26.873 1.00 15.46 ? ? ? ? ? ? 72  ILE B CA   1 
+ATOM   1601 C C    . ILE B 1 72 ? 23.229  -1.722  26.797 1.00 13.71 ? ? ? ? ? ? 72  ILE B C    1 
+ATOM   1602 O O    . ILE B 1 72 ? 22.621  -2.213  27.750 1.00 16.33 ? ? ? ? ? ? 72  ILE B O    1 
+ATOM   1603 C CB   . ILE B 1 72 ? 25.348  -0.855  27.715 1.00 20.10 ? ? ? ? ? ? 72  ILE B CB   1 
+ATOM   1604 C CG1  . ILE B 1 72 ? 26.167  0.377   28.088 1.00 26.26 ? ? ? ? ? ? 72  ILE B CG1  1 
+ATOM   1605 C CG2  . ILE B 1 72 ? 26.252  -1.857  26.968 1.00 20.07 ? ? ? ? ? ? 72  ILE B CG2  1 
+ATOM   1606 C CD1  . ILE B 1 72 ? 27.266  0.065   29.097 1.00 32.25 ? ? ? ? ? ? 72  ILE B CD1  1 
+ATOM   1607 H H    . ILE B 1 72 ? 22.708  0.658   28.101 1.00 15.00 ? ? ? ? ? ? 72  ILE B H    1 
+ATOM   1608 N N    . GLY B 1 73 ? 23.201  -2.239  25.596 1.00 11.67 ? ? ? ? ? ? 73  GLY B N    1 
+ATOM   1609 C CA   . GLY B 1 73 ? 22.655  -3.574  25.482 1.00 8.87  ? ? ? ? ? ? 73  GLY B CA   1 
+ATOM   1610 C C    . GLY B 1 73 ? 22.522  -4.085  24.067 1.00 6.58  ? ? ? ? ? ? 73  GLY B C    1 
+ATOM   1611 O O    . GLY B 1 73 ? 23.303  -3.787  23.177 1.00 5.20  ? ? ? ? ? ? 73  GLY B O    1 
+ATOM   1612 H H    . GLY B 1 73 ? 23.670  -1.766  24.857 1.00 15.00 ? ? ? ? ? ? 73  GLY B H    1 
+ATOM   1613 N N    . THR B 1 74 ? 21.478  -4.898  23.926 1.00 6.84  ? ? ? ? ? ? 74  THR B N    1 
+ATOM   1614 C CA   . THR B 1 74 ? 21.186  -5.594  22.663 1.00 11.08 ? ? ? ? ? ? 74  THR B CA   1 
+ATOM   1615 C C    . THR B 1 74 ? 20.493  -4.851  21.500 1.00 14.36 ? ? ? ? ? ? 74  THR B C    1 
+ATOM   1616 O O    . THR B 1 74 ? 19.344  -4.398  21.562 1.00 14.96 ? ? ? ? ? ? 74  THR B O    1 
+ATOM   1617 C CB   . THR B 1 74 ? 20.471  -6.889  23.036 1.00 8.01  ? ? ? ? ? ? 74  THR B CB   1 
+ATOM   1618 O OG1  . THR B 1 74 ? 21.331  -7.561  23.970 1.00 8.78  ? ? ? ? ? ? 74  THR B OG1  1 
+ATOM   1619 C CG2  . THR B 1 74 ? 20.123  -7.812  21.873 1.00 3.87  ? ? ? ? ? ? 74  THR B CG2  1 
+ATOM   1620 H H    . THR B 1 74 ? 20.903  -5.031  24.731 1.00 15.00 ? ? ? ? ? ? 74  THR B H    1 
+ATOM   1621 H HG1  . THR B 1 74 ? 22.051  -7.890  23.448 1.00 15.00 ? ? ? ? ? ? 74  THR B HG1  1 
+ATOM   1622 N N    . VAL B 1 75 ? 21.280  -4.770  20.393 1.00 14.46 ? ? ? ? ? ? 75  VAL B N    1 
+ATOM   1623 C CA   . VAL B 1 75 ? 20.635  -4.294  19.154 1.00 10.05 ? ? ? ? ? ? 75  VAL B CA   1 
+ATOM   1624 C C    . VAL B 1 75 ? 20.396  -5.411  18.134 1.00 11.79 ? ? ? ? ? ? 75  VAL B C    1 
+ATOM   1625 O O    . VAL B 1 75 ? 21.175  -6.357  18.057 1.00 16.56 ? ? ? ? ? ? 75  VAL B O    1 
+ATOM   1626 C CB   . VAL B 1 75 ? 21.386  -3.109  18.544 1.00 5.97  ? ? ? ? ? ? 75  VAL B CB   1 
+ATOM   1627 C CG1  . VAL B 1 75 ? 21.650  -2.004  19.576 1.00 2.00  ? ? ? ? ? ? 75  VAL B CG1  1 
+ATOM   1628 C CG2  . VAL B 1 75 ? 22.664  -3.549  17.855 1.00 7.87  ? ? ? ? ? ? 75  VAL B CG2  1 
+ATOM   1629 H H    . VAL B 1 75 ? 22.195  -5.175  20.425 1.00 15.00 ? ? ? ? ? ? 75  VAL B H    1 
+ATOM   1630 N N    . LEU B 1 76 ? 19.274  -5.301  17.401 1.00 6.91  ? ? ? ? ? ? 76  LEU B N    1 
+ATOM   1631 C CA   . LEU B 1 76 ? 19.017  -6.238  16.306 1.00 3.96  ? ? ? ? ? ? 76  LEU B CA   1 
+ATOM   1632 C C    . LEU B 1 76 ? 19.276  -5.547  14.995 1.00 5.63  ? ? ? ? ? ? 76  LEU B C    1 
+ATOM   1633 O O    . LEU B 1 76 ? 18.674  -4.505  14.789 1.00 6.81  ? ? ? ? ? ? 76  LEU B O    1 
+ATOM   1634 C CB   . LEU B 1 76 ? 17.553  -6.658  16.291 1.00 5.49  ? ? ? ? ? ? 76  LEU B CB   1 
+ATOM   1635 C CG   . LEU B 1 76 ? 17.041  -7.743  17.238 1.00 6.70  ? ? ? ? ? ? 76  LEU B CG   1 
+ATOM   1636 C CD1  . LEU B 1 76 ? 17.919  -8.081  18.439 1.00 9.14  ? ? ? ? ? ? 76  LEU B CD1  1 
+ATOM   1637 C CD2  . LEU B 1 76 ? 15.677  -7.341  17.731 1.00 3.57  ? ? ? ? ? ? 76  LEU B CD2  1 
+ATOM   1638 H H    . LEU B 1 76 ? 18.652  -4.536  17.575 1.00 15.00 ? ? ? ? ? ? 76  LEU B H    1 
+ATOM   1639 N N    . VAL B 1 77 ? 20.185  -6.095  14.140 1.00 9.13  ? ? ? ? ? ? 77  VAL B N    1 
+ATOM   1640 C CA   . VAL B 1 77 ? 20.380  -5.444  12.823 1.00 5.95  ? ? ? ? ? ? 77  VAL B CA   1 
+ATOM   1641 C C    . VAL B 1 77 ? 19.859  -6.220  11.609 1.00 8.66  ? ? ? ? ? ? 77  VAL B C    1 
+ATOM   1642 O O    . VAL B 1 77 ? 19.810  -7.436  11.611 1.00 12.59 ? ? ? ? ? ? 77  VAL B O    1 
+ATOM   1643 C CB   . VAL B 1 77 ? 21.782  -4.796  12.651 1.00 7.05  ? ? ? ? ? ? 77  VAL B CB   1 
+ATOM   1644 C CG1  . VAL B 1 77 ? 22.481  -4.562  14.004 1.00 6.71  ? ? ? ? ? ? 77  VAL B CG1  1 
+ATOM   1645 C CG2  . VAL B 1 77 ? 22.699  -5.406  11.601 1.00 4.38  ? ? ? ? ? ? 77  VAL B CG2  1 
+ATOM   1646 H H    . VAL B 1 77 ? 20.697  -6.896  14.446 1.00 15.00 ? ? ? ? ? ? 77  VAL B H    1 
+ATOM   1647 N N    . GLY B 1 78 ? 19.381  -5.499  10.595 1.00 8.15  ? ? ? ? ? ? 78  GLY B N    1 
+ATOM   1648 C CA   . GLY B 1 78 ? 18.603  -6.169  9.534  1.00 3.81  ? ? ? ? ? ? 78  GLY B CA   1 
+ATOM   1649 C C    . GLY B 1 78 ? 17.921  -5.111  8.659  1.00 5.65  ? ? ? ? ? ? 78  GLY B C    1 
+ATOM   1650 O O    . GLY B 1 78 ? 18.077  -3.923  8.917  1.00 5.08  ? ? ? ? ? ? 78  GLY B O    1 
+ATOM   1651 H H    . GLY B 1 78 ? 19.401  -4.503  10.690 1.00 15.00 ? ? ? ? ? ? 78  GLY B H    1 
+ATOM   1652 N N    . PRO B 1 79 ? 17.158  -5.518  7.614  1.00 5.18  ? ? ? ? ? ? 79  PRO B N    1 
+ATOM   1653 C CA   . PRO B 1 79 ? 16.657  -4.546  6.644  1.00 2.92  ? ? ? ? ? ? 79  PRO B CA   1 
+ATOM   1654 C C    . PRO B 1 79 ? 15.390  -3.757  7.007  1.00 9.24  ? ? ? ? ? ? 79  PRO B C    1 
+ATOM   1655 O O    . PRO B 1 79 ? 14.341  -3.835  6.391  1.00 14.52 ? ? ? ? ? ? 79  PRO B O    1 
+ATOM   1656 C CB   . PRO B 1 79 ? 16.548  -5.391  5.396  1.00 2.02  ? ? ? ? ? ? 79  PRO B CB   1 
+ATOM   1657 C CG   . PRO B 1 79 ? 16.054  -6.736  5.949  1.00 2.52  ? ? ? ? ? ? 79  PRO B CG   1 
+ATOM   1658 C CD   . PRO B 1 79 ? 16.794  -6.881  7.274  1.00 4.34  ? ? ? ? ? ? 79  PRO B CD   1 
+ATOM   1659 N N    . THR B 1 80 ? 15.532  -2.889  8.004  1.00 10.43 ? ? ? ? ? ? 80  THR B N    1 
+ATOM   1660 C CA   . THR B 1 80 ? 14.414  -1.968  8.250  1.00 10.86 ? ? ? ? ? ? 80  THR B CA   1 
+ATOM   1661 C C    . THR B 1 80 ? 14.497  -0.600  7.557  1.00 13.07 ? ? ? ? ? ? 80  THR B C    1 
+ATOM   1662 O O    . THR B 1 80 ? 15.558  0.016   7.484  1.00 19.01 ? ? ? ? ? ? 80  THR B O    1 
+ATOM   1663 C CB   . THR B 1 80 ? 14.277  -1.755  9.751  1.00 9.00  ? ? ? ? ? ? 80  THR B CB   1 
+ATOM   1664 O OG1  . THR B 1 80 ? 13.272  -0.766  10.037 1.00 10.99 ? ? ? ? ? ? 80  THR B OG1  1 
+ATOM   1665 C CG2  . THR B 1 80 ? 15.638  -1.318  10.308 1.00 12.20 ? ? ? ? ? ? 80  THR B CG2  1 
+ATOM   1666 H H    . THR B 1 80 ? 16.405  -2.887  8.491  1.00 15.00 ? ? ? ? ? ? 80  THR B H    1 
+ATOM   1667 H HG1  . THR B 1 80 ? 13.456  -0.448  10.925 1.00 15.00 ? ? ? ? ? ? 80  THR B HG1  1 
+ATOM   1668 N N    . PRO B 1 81 ? 13.357  -0.063  7.046  1.00 12.42 ? ? ? ? ? ? 81  PRO B N    1 
+ATOM   1669 C CA   . PRO B 1 81 ? 13.412  1.341   6.572  1.00 13.21 ? ? ? ? ? ? 81  PRO B CA   1 
+ATOM   1670 C C    . PRO B 1 81 ? 13.581  2.406   7.662  1.00 12.96 ? ? ? ? ? ? 81  PRO B C    1 
+ATOM   1671 O O    . PRO B 1 81 ? 13.811  3.579   7.400  1.00 11.59 ? ? ? ? ? ? 81  PRO B O    1 
+ATOM   1672 C CB   . PRO B 1 81 ? 12.105  1.495   5.796  1.00 11.64 ? ? ? ? ? ? 81  PRO B CB   1 
+ATOM   1673 C CG   . PRO B 1 81 ? 11.143  0.471   6.400  1.00 8.50  ? ? ? ? ? ? 81  PRO B CG   1 
+ATOM   1674 C CD   . PRO B 1 81 ? 12.053  -0.684  6.808  1.00 11.98 ? ? ? ? ? ? 81  PRO B CD   1 
+ATOM   1675 N N    . VAL B 1 82 ? 13.446  1.928   8.912  1.00 13.68 ? ? ? ? ? ? 82  VAL B N    1 
+ATOM   1676 C CA   . VAL B 1 82 ? 13.561  2.838   10.064 1.00 13.36 ? ? ? ? ? ? 82  VAL B CA   1 
+ATOM   1677 C C    . VAL B 1 82 ? 14.236  2.271   11.334 1.00 13.68 ? ? ? ? ? ? 82  VAL B C    1 
+ATOM   1678 O O    . VAL B 1 82 ? 14.088  1.127   11.760 1.00 16.22 ? ? ? ? ? ? 82  VAL B O    1 
+ATOM   1679 C CB   . VAL B 1 82 ? 12.166  3.484   10.323 1.00 14.41 ? ? ? ? ? ? 82  VAL B CB   1 
+ATOM   1680 C CG1  . VAL B 1 82 ? 11.063  2.448   10.552 1.00 15.43 ? ? ? ? ? ? 82  VAL B CG1  1 
+ATOM   1681 C CG2  . VAL B 1 82 ? 12.195  4.590   11.382 1.00 11.95 ? ? ? ? ? ? 82  VAL B CG2  1 
+ATOM   1682 H H    . VAL B 1 82 ? 13.191  0.971   9.049  1.00 15.00 ? ? ? ? ? ? 82  VAL B H    1 
+ATOM   1683 N N    . ASN B 1 83 ? 15.025  3.157   11.932 1.00 12.01 ? ? ? ? ? ? 83  ASN B N    1 
+ATOM   1684 C CA   . ASN B 1 83 ? 15.666  2.791   13.194 1.00 10.29 ? ? ? ? ? ? 83  ASN B CA   1 
+ATOM   1685 C C    . ASN B 1 83 ? 14.749  2.975   14.382 1.00 10.32 ? ? ? ? ? ? 83  ASN B C    1 
+ATOM   1686 O O    . ASN B 1 83 ? 14.326  4.076   14.683 1.00 10.57 ? ? ? ? ? ? 83  ASN B O    1 
+ATOM   1687 C CB   . ASN B 1 83 ? 16.893  3.665   13.454 1.00 12.27 ? ? ? ? ? ? 83  ASN B CB   1 
+ATOM   1688 C CG   . ASN B 1 83 ? 18.006  3.484   12.423 1.00 15.73 ? ? ? ? ? ? 83  ASN B CG   1 
+ATOM   1689 O OD1  . ASN B 1 83 ? 18.331  2.413   11.945 1.00 15.61 ? ? ? ? ? ? 83  ASN B OD1  1 
+ATOM   1690 N ND2  . ASN B 1 83 ? 18.625  4.608   12.090 1.00 14.21 ? ? ? ? ? ? 83  ASN B ND2  1 
+ATOM   1691 H H    . ASN B 1 83 ? 15.112  4.055   11.508 1.00 15.00 ? ? ? ? ? ? 83  ASN B H    1 
+ATOM   1692 H HD21 . ASN B 1 83 ? 19.364  4.496   11.434 1.00 15.00 ? ? ? ? ? ? 83  ASN B HD21 1 
+ATOM   1693 H HD22 . ASN B 1 83 ? 18.324  5.482   12.478 1.00 15.00 ? ? ? ? ? ? 83  ASN B HD22 1 
+ATOM   1694 N N    . ILE B 1 84 ? 14.477  1.868   15.060 1.00 9.64  ? ? ? ? ? ? 84  ILE B N    1 
+ATOM   1695 C CA   . ILE B 1 84 ? 13.566  1.901   16.204 1.00 6.41  ? ? ? ? ? ? 84  ILE B CA   1 
+ATOM   1696 C C    . ILE B 1 84 ? 14.247  1.541   17.523 1.00 4.30  ? ? ? ? ? ? 84  ILE B C    1 
+ATOM   1697 O O    . ILE B 1 84 ? 14.832  0.478   17.661 1.00 2.00  ? ? ? ? ? ? 84  ILE B O    1 
+ATOM   1698 C CB   . ILE B 1 84 ? 12.385  0.935   15.879 1.00 10.02 ? ? ? ? ? ? 84  ILE B CB   1 
+ATOM   1699 C CG1  . ILE B 1 84 ? 11.366  1.514   14.928 1.00 8.83  ? ? ? ? ? ? 84  ILE B CG1  1 
+ATOM   1700 C CG2  . ILE B 1 84 ? 11.566  0.418   17.051 1.00 13.45 ? ? ? ? ? ? 84  ILE B CG2  1 
+ATOM   1701 C CD1  . ILE B 1 84 ? 10.834  0.320   14.179 1.00 13.89 ? ? ? ? ? ? 84  ILE B CD1  1 
+ATOM   1702 H H    . ILE B 1 84 ? 14.881  1.013   14.728 1.00 15.00 ? ? ? ? ? ? 84  ILE B H    1 
+ATOM   1703 N N    . ILE B 1 85 ? 14.100  2.481   18.481 1.00 2.41  ? ? ? ? ? ? 85  ILE B N    1 
+ATOM   1704 C CA   . ILE B 1 85 ? 14.438  2.258   19.883 1.00 2.00  ? ? ? ? ? ? 85  ILE B CA   1 
+ATOM   1705 C C    . ILE B 1 85 ? 13.254  1.658   20.664 1.00 4.79  ? ? ? ? ? ? 85  ILE B C    1 
+ATOM   1706 O O    . ILE B 1 85 ? 12.239  2.291   20.911 1.00 7.52  ? ? ? ? ? ? 85  ILE B O    1 
+ATOM   1707 C CB   . ILE B 1 85 ? 14.902  3.586   20.555 1.00 2.00  ? ? ? ? ? ? 85  ILE B CB   1 
+ATOM   1708 C CG1  . ILE B 1 85 ? 16.010  4.266   19.743 1.00 5.76  ? ? ? ? ? ? 85  ILE B CG1  1 
+ATOM   1709 C CG2  . ILE B 1 85 ? 15.426  3.416   22.009 1.00 2.00  ? ? ? ? ? ? 85  ILE B CG2  1 
+ATOM   1710 C CD1  . ILE B 1 85 ? 17.379  3.572   19.680 1.00 2.00  ? ? ? ? ? ? 85  ILE B CD1  1 
+ATOM   1711 H H    . ILE B 1 85 ? 13.583  3.301   18.224 1.00 15.00 ? ? ? ? ? ? 85  ILE B H    1 
+ATOM   1712 N N    . GLY B 1 86 ? 13.433  0.396   21.043 1.00 5.77  ? ? ? ? ? ? 86  GLY B N    1 
+ATOM   1713 C CA   . GLY B 1 86 ? 12.423  -0.340  21.815 1.00 2.16  ? ? ? ? ? ? 86  GLY B CA   1 
+ATOM   1714 C C    . GLY B 1 86 ? 12.550  -0.181  23.328 1.00 4.53  ? ? ? ? ? ? 86  GLY B C    1 
+ATOM   1715 O O    . GLY B 1 86 ? 13.503  0.392   23.860 1.00 6.76  ? ? ? ? ? ? 86  GLY B O    1 
+ATOM   1716 H H    . GLY B 1 86 ? 14.339  0.022   20.849 1.00 15.00 ? ? ? ? ? ? 86  GLY B H    1 
+ATOM   1717 N N    . ARG B 1 87 ? 11.557  -0.749  24.017 1.00 3.38  ? ? ? ? ? ? 87  ARG B N    1 
+ATOM   1718 C CA   . ARG B 1 87 ? 11.510  -0.755  25.479 1.00 2.44  ? ? ? ? ? ? 87  ARG B CA   1 
+ATOM   1719 C C    . ARG B 1 87 ? 12.725  -1.248  26.266 1.00 5.65  ? ? ? ? ? ? 87  ARG B C    1 
+ATOM   1720 O O    . ARG B 1 87 ? 12.956  -0.806  27.381 1.00 13.25 ? ? ? ? ? ? 87  ARG B O    1 
+ATOM   1721 C CB   . ARG B 1 87 ? 10.290  -1.528  25.906 1.00 7.47  ? ? ? ? ? ? 87  ARG B CB   1 
+ATOM   1722 C CG   . ARG B 1 87 ? 8.917   -0.959  25.491 1.00 8.87  ? ? ? ? ? ? 87  ARG B CG   1 
+ATOM   1723 C CD   . ARG B 1 87 ? 7.801   -2.039  25.487 1.00 7.94  ? ? ? ? ? ? 87  ARG B CD   1 
+ATOM   1724 N NE   . ARG B 1 87 ? 7.774   -2.654  26.794 1.00 5.94  ? ? ? ? ? ? 87  ARG B NE   1 
+ATOM   1725 C CZ   . ARG B 1 87 ? 8.189   -3.922  26.991 1.00 6.37  ? ? ? ? ? ? 87  ARG B CZ   1 
+ATOM   1726 N NH1  . ARG B 1 87 ? 8.179   -4.849  26.041 1.00 2.00  ? ? ? ? ? ? 87  ARG B NH1  1 
+ATOM   1727 N NH2  . ARG B 1 87 ? 8.637   -4.237  28.197 1.00 10.76 ? ? ? ? ? ? 87  ARG B NH2  1 
+ATOM   1728 H H    . ARG B 1 87 ? 10.767  -1.026  23.480 1.00 15.00 ? ? ? ? ? ? 87  ARG B H    1 
+ATOM   1729 H HE   . ARG B 1 87 ? 7.682   -2.071  27.601 1.00 15.00 ? ? ? ? ? ? 87  ARG B HE   1 
+ATOM   1730 H HH11 . ARG B 1 87 ? 7.853   -4.627  25.123 1.00 15.00 ? ? ? ? ? ? 87  ARG B HH11 1 
+ATOM   1731 H HH12 . ARG B 1 87 ? 8.503   -5.772  26.246 1.00 15.00 ? ? ? ? ? ? 87  ARG B HH12 1 
+ATOM   1732 H HH21 . ARG B 1 87 ? 8.653   -3.541  28.915 1.00 15.00 ? ? ? ? ? ? 87  ARG B HH21 1 
+ATOM   1733 H HH22 . ARG B 1 87 ? 8.959   -5.165  28.391 1.00 15.00 ? ? ? ? ? ? 87  ARG B HH22 1 
+ATOM   1734 N N    . ASN B 1 88 ? 13.552  -2.137  25.667 1.00 4.58  ? ? ? ? ? ? 88  ASN B N    1 
+ATOM   1735 C CA   . ASN B 1 88 ? 14.830  -2.535  26.304 1.00 4.31  ? ? ? ? ? ? 88  ASN B CA   1 
+ATOM   1736 C C    . ASN B 1 88 ? 15.915  -1.471  26.592 1.00 6.99  ? ? ? ? ? ? 88  ASN B C    1 
+ATOM   1737 O O    . ASN B 1 88 ? 16.718  -1.548  27.513 1.00 10.50 ? ? ? ? ? ? 88  ASN B O    1 
+ATOM   1738 C CB   . ASN B 1 88 ? 15.458  -3.730  25.561 1.00 2.00  ? ? ? ? ? ? 88  ASN B CB   1 
+ATOM   1739 C CG   . ASN B 1 88 ? 16.103  -3.340  24.263 1.00 4.25  ? ? ? ? ? ? 88  ASN B CG   1 
+ATOM   1740 O OD1  . ASN B 1 88 ? 15.559  -2.581  23.473 1.00 6.48  ? ? ? ? ? ? 88  ASN B OD1  1 
+ATOM   1741 N ND2  . ASN B 1 88 ? 17.308  -3.865  24.045 1.00 2.00  ? ? ? ? ? ? 88  ASN B ND2  1 
+ATOM   1742 H H    . ASN B 1 88 ? 13.264  -2.501  24.783 1.00 15.00 ? ? ? ? ? ? 88  ASN B H    1 
+ATOM   1743 H HD21 . ASN B 1 88 ? 17.747  -3.648  23.174 1.00 15.00 ? ? ? ? ? ? 88  ASN B HD21 1 
+ATOM   1744 H HD22 . ASN B 1 88 ? 17.759  -4.444  24.722 1.00 15.00 ? ? ? ? ? ? 88  ASN B HD22 1 
+ATOM   1745 N N    . LEU B 1 89 ? 15.903  -0.476  25.702 1.00 6.35  ? ? ? ? ? ? 89  LEU B N    1 
+ATOM   1746 C CA   . LEU B 1 89 ? 16.787  0.686   25.809 1.00 2.00  ? ? ? ? ? ? 89  LEU B CA   1 
+ATOM   1747 C C    . LEU B 1 89 ? 16.077  1.846   26.476 1.00 2.18  ? ? ? ? ? ? 89  LEU B C    1 
+ATOM   1748 O O    . LEU B 1 89 ? 16.600  2.478   27.382 1.00 4.96  ? ? ? ? ? ? 89  LEU B O    1 
+ATOM   1749 C CB   . LEU B 1 89 ? 17.326  1.021   24.395 1.00 3.14  ? ? ? ? ? ? 89  LEU B CB   1 
+ATOM   1750 C CG   . LEU B 1 89 ? 18.799  0.609   24.116 1.00 4.86  ? ? ? ? ? ? 89  LEU B CG   1 
+ATOM   1751 C CD1  . LEU B 1 89 ? 19.161  -0.777  24.667 1.00 8.03  ? ? ? ? ? ? 89  LEU B CD1  1 
+ATOM   1752 C CD2  . LEU B 1 89 ? 19.205  0.739   22.651 1.00 2.06  ? ? ? ? ? ? 89  LEU B CD2  1 
+ATOM   1753 H H    . LEU B 1 89 ? 15.259  -0.599  24.942 1.00 15.00 ? ? ? ? ? ? 89  LEU B H    1 
+ATOM   1754 N N    . LEU B 1 90 ? 14.800  2.061   26.082 1.00 6.66  ? ? ? ? ? ? 90  LEU B N    1 
+ATOM   1755 C CA   . LEU B 1 90 ? 13.932  3.133   26.689 1.00 6.20  ? ? ? ? ? ? 90  LEU B CA   1 
+ATOM   1756 C C    . LEU B 1 90 ? 13.854  3.200   28.214 1.00 4.35  ? ? ? ? ? ? 90  LEU B C    1 
+ATOM   1757 O O    . LEU B 1 90 ? 13.775  4.235   28.869 1.00 5.39  ? ? ? ? ? ? 90  LEU B O    1 
+ATOM   1758 C CB   . LEU B 1 90 ? 12.465  3.015   26.184 1.00 8.53  ? ? ? ? ? ? 90  LEU B CB   1 
+ATOM   1759 C CG   . LEU B 1 90 ? 11.936  3.857   24.981 1.00 5.53  ? ? ? ? ? ? 90  LEU B CG   1 
+ATOM   1760 C CD1  . LEU B 1 90 ? 13.007  4.601   24.193 1.00 2.00  ? ? ? ? ? ? 90  LEU B CD1  1 
+ATOM   1761 C CD2  . LEU B 1 90 ? 10.944  3.065   24.112 1.00 3.50  ? ? ? ? ? ? 90  LEU B CD2  1 
+ATOM   1762 H H    . LEU B 1 90 ? 14.483  1.528   25.293 1.00 15.00 ? ? ? ? ? ? 90  LEU B H    1 
+ATOM   1763 N N    . THR B 1 91 ? 13.883  2.005   28.787 1.00 5.72  ? ? ? ? ? ? 91  THR B N    1 
+ATOM   1764 C CA   . THR B 1 91 ? 13.936  2.005   30.248 1.00 8.62  ? ? ? ? ? ? 91  THR B CA   1 
+ATOM   1765 C C    . THR B 1 91 ? 15.238  2.497   30.906 1.00 12.11 ? ? ? ? ? ? 91  THR B C    1 
+ATOM   1766 O O    . THR B 1 91 ? 15.268  3.135   31.946 1.00 12.10 ? ? ? ? ? ? 91  THR B O    1 
+ATOM   1767 C CB   . THR B 1 91 ? 13.563  0.625   30.757 1.00 8.36  ? ? ? ? ? ? 91  THR B CB   1 
+ATOM   1768 O OG1  . THR B 1 91 ? 14.488  -0.364  30.335 1.00 9.15  ? ? ? ? ? ? 91  THR B OG1  1 
+ATOM   1769 C CG2  . THR B 1 91 ? 12.176  0.247   30.265 1.00 2.92  ? ? ? ? ? ? 91  THR B CG2  1 
+ATOM   1770 H H    . THR B 1 91 ? 13.883  1.154   28.259 1.00 15.00 ? ? ? ? ? ? 91  THR B H    1 
+ATOM   1771 H HG1  . THR B 1 91 ? 13.997  -1.180  30.314 1.00 15.00 ? ? ? ? ? ? 91  THR B HG1  1 
+ATOM   1772 N N    . GLN B 1 92 ? 16.343  2.259   30.192 1.00 13.30 ? ? ? ? ? ? 92  GLN B N    1 
+ATOM   1773 C CA   . GLN B 1 92 ? 17.639  2.763   30.654 1.00 13.01 ? ? ? ? ? ? 92  GLN B CA   1 
+ATOM   1774 C C    . GLN B 1 92 ? 17.807  4.289   30.707 1.00 16.58 ? ? ? ? ? ? 92  GLN B C    1 
+ATOM   1775 O O    . GLN B 1 92 ? 18.555  4.840   31.504 1.00 21.33 ? ? ? ? ? ? 92  GLN B O    1 
+ATOM   1776 C CB   . GLN B 1 92 ? 18.749  2.149   29.811 1.00 11.12 ? ? ? ? ? ? 92  GLN B CB   1 
+ATOM   1777 C CG   . GLN B 1 92 ? 18.915  0.652   30.094 1.00 7.58  ? ? ? ? ? ? 92  GLN B CG   1 
+ATOM   1778 C CD   . GLN B 1 92 ? 20.064  0.116   29.278 1.00 7.51  ? ? ? ? ? ? 92  GLN B CD   1 
+ATOM   1779 O OE1  . GLN B 1 92 ? 21.087  0.737   29.085 1.00 9.84  ? ? ? ? ? ? 92  GLN B OE1  1 
+ATOM   1780 N NE2  . GLN B 1 92 ? 19.884  -1.074  28.761 1.00 6.92  ? ? ? ? ? ? 92  GLN B NE2  1 
+ATOM   1781 H H    . GLN B 1 92 ? 16.253  1.748   29.339 1.00 15.00 ? ? ? ? ? ? 92  GLN B H    1 
+ATOM   1782 H HE21 . GLN B 1 92 ? 20.713  -1.454  28.349 1.00 15.00 ? ? ? ? ? ? 92  GLN B HE21 1 
+ATOM   1783 H HE22 . GLN B 1 92 ? 18.987  -1.510  28.793 1.00 15.00 ? ? ? ? ? ? 92  GLN B HE22 1 
+ATOM   1784 N N    . ILE B 1 93 ? 17.045  4.968   29.837 1.00 12.87 ? ? ? ? ? ? 93  ILE B N    1 
+ATOM   1785 C CA   . ILE B 1 93 ? 17.188  6.422   29.880 1.00 11.98 ? ? ? ? ? ? 93  ILE B CA   1 
+ATOM   1786 C C    . ILE B 1 93 ? 16.200  7.226   30.748 1.00 15.56 ? ? ? ? ? ? 93  ILE B C    1 
+ATOM   1787 O O    . ILE B 1 93 ? 16.194  8.452   30.763 1.00 18.42 ? ? ? ? ? ? 93  ILE B O    1 
+ATOM   1788 C CB   . ILE B 1 93 ? 17.265  6.997   28.459 1.00 13.13 ? ? ? ? ? ? 93  ILE B CB   1 
+ATOM   1789 C CG1  . ILE B 1 93 ? 15.894  6.880   27.787 1.00 8.28  ? ? ? ? ? ? 93  ILE B CG1  1 
+ATOM   1790 C CG2  . ILE B 1 93 ? 18.397  6.268   27.707 1.00 11.44 ? ? ? ? ? ? 93  ILE B CG2  1 
+ATOM   1791 C CD1  . ILE B 1 93 ? 15.838  7.301   26.320 1.00 2.00  ? ? ? ? ? ? 93  ILE B CD1  1 
+ATOM   1792 H H    . ILE B 1 93 ? 16.524  4.453   29.159 1.00 15.00 ? ? ? ? ? ? 93  ILE B H    1 
+ATOM   1793 N N    . GLY B 1 94 ? 15.333  6.473   31.472 1.00 18.70 ? ? ? ? ? ? 94  GLY B N    1 
+ATOM   1794 C CA   . GLY B 1 94 ? 14.292  7.114   32.314 1.00 15.92 ? ? ? ? ? ? 94  GLY B CA   1 
+ATOM   1795 C C    . GLY B 1 94 ? 12.929  7.432   31.657 1.00 20.12 ? ? ? ? ? ? 94  GLY B C    1 
+ATOM   1796 O O    . GLY B 1 94 ? 12.145  8.270   32.096 1.00 21.88 ? ? ? ? ? ? 94  GLY B O    1 
+ATOM   1797 H H    . GLY B 1 94 ? 15.472  5.483   31.470 1.00 15.00 ? ? ? ? ? ? 94  GLY B H    1 
+ATOM   1798 N N    . CYS B 1 95 ? 12.677  6.696   30.551 1.00 17.65 ? ? ? ? ? ? 95  CYS B N    1 
+ATOM   1799 C CA   . CYS B 1 95 ? 11.518  7.078   29.755 1.00 13.90 ? ? ? ? ? ? 95  CYS B CA   1 
+ATOM   1800 C C    . CYS B 1 95 ? 10.172  6.552   30.232 1.00 15.16 ? ? ? ? ? ? 95  CYS B C    1 
+ATOM   1801 O O    . CYS B 1 95 ? 9.972   5.378   30.537 1.00 15.03 ? ? ? ? ? ? 95  CYS B O    1 
+ATOM   1802 C CB   . CYS B 1 95 ? 11.751  6.682   28.326 1.00 17.96 ? ? ? ? ? ? 95  CYS B CB   1 
+ATOM   1803 S SG   . CYS B 1 95 ? 10.719  7.651   27.244 1.00 24.85 ? ? ? ? ? ? 95  CYS B SG   1 
+ATOM   1804 H H    . CYS B 1 95 ? 13.302  5.956   30.306 1.00 15.00 ? ? ? ? ? ? 95  CYS B H    1 
+ATOM   1805 N N    . THR B 1 96 ? 9.255   7.512   30.304 1.00 14.17 ? ? ? ? ? ? 96  THR B N    1 
+ATOM   1806 C CA   . THR B 1 96 ? 7.892   7.277   30.822 1.00 10.50 ? ? ? ? ? ? 96  THR B CA   1 
+ATOM   1807 C C    . THR B 1 96 ? 6.703   7.772   29.924 1.00 10.86 ? ? ? ? ? ? 96  THR B C    1 
+ATOM   1808 O O    . THR B 1 96 ? 6.776   8.715   29.137 1.00 10.68 ? ? ? ? ? ? 96  THR B O    1 
+ATOM   1809 C CB   . THR B 1 96 ? 7.876   7.836   32.244 1.00 7.42  ? ? ? ? ? ? 96  THR B CB   1 
+ATOM   1810 O OG1  . THR B 1 96 ? 7.122   7.049   33.131 1.00 18.33 ? ? ? ? ? ? 96  THR B OG1  1 
+ATOM   1811 C CG2  . THR B 1 96 ? 7.423   9.268   32.346 1.00 7.05  ? ? ? ? ? ? 96  THR B CG2  1 
+ATOM   1812 H H    . THR B 1 96 ? 9.595   8.433   30.102 1.00 15.00 ? ? ? ? ? ? 96  THR B H    1 
+ATOM   1813 H HG1  . THR B 1 96 ? 7.076   7.573   33.926 1.00 15.00 ? ? ? ? ? ? 96  THR B HG1  1 
+ATOM   1814 N N    . LEU B 1 97 ? 5.572   7.068   30.017 1.00 12.50 ? ? ? ? ? ? 97  LEU B N    1 
+ATOM   1815 C CA   . LEU B 1 97 ? 4.381   7.555   29.292 1.00 9.08  ? ? ? ? ? ? 97  LEU B CA   1 
+ATOM   1816 C C    . LEU B 1 97 ? 3.341   8.244   30.248 1.00 10.28 ? ? ? ? ? ? 97  LEU B C    1 
+ATOM   1817 O O    . LEU B 1 97 ? 2.995   7.752   31.323 1.00 4.98  ? ? ? ? ? ? 97  LEU B O    1 
+ATOM   1818 C CB   . LEU B 1 97 ? 3.930   6.335   28.456 1.00 6.81  ? ? ? ? ? ? 97  LEU B CB   1 
+ATOM   1819 C CG   . LEU B 1 97 ? 2.975   6.301   27.249 1.00 2.00  ? ? ? ? ? ? 97  LEU B CG   1 
+ATOM   1820 C CD1  . LEU B 1 97 ? 3.278   7.121   25.993 1.00 2.00  ? ? ? ? ? ? 97  LEU B CD1  1 
+ATOM   1821 C CD2  . LEU B 1 97 ? 3.030   4.874   26.782 1.00 2.00  ? ? ? ? ? ? 97  LEU B CD2  1 
+ATOM   1822 H H    . LEU B 1 97 ? 5.557   6.271   30.624 1.00 15.00 ? ? ? ? ? ? 97  LEU B H    1 
+ATOM   1823 N N    . ASN B 1 98 ? 2.906   9.456   29.840 1.00 11.81 ? ? ? ? ? ? 98  ASN B N    1 
+ATOM   1824 C CA   . ASN B 1 98 ? 2.027   10.258  30.712 1.00 14.60 ? ? ? ? ? ? 98  ASN B CA   1 
+ATOM   1825 C C    . ASN B 1 98 ? 0.815   10.898  30.041 1.00 17.08 ? ? ? ? ? ? 98  ASN B C    1 
+ATOM   1826 O O    . ASN B 1 98 ? 0.770   11.025  28.820 1.00 16.80 ? ? ? ? ? ? 98  ASN B O    1 
+ATOM   1827 C CB   . ASN B 1 98 ? 2.741   11.428  31.309 1.00 15.57 ? ? ? ? ? ? 98  ASN B CB   1 
+ATOM   1828 C CG   . ASN B 1 98 ? 3.799   10.997  32.279 1.00 18.53 ? ? ? ? ? ? 98  ASN B CG   1 
+ATOM   1829 O OD1  . ASN B 1 98 ? 4.988   11.013  32.015 1.00 14.88 ? ? ? ? ? ? 98  ASN B OD1  1 
+ATOM   1830 N ND2  . ASN B 1 98 ? 3.330   10.741  33.486 1.00 17.86 ? ? ? ? ? ? 98  ASN B ND2  1 
+ATOM   1831 H H    . ASN B 1 98 ? 3.227   9.802   28.954 1.00 15.00 ? ? ? ? ? ? 98  ASN B H    1 
+ATOM   1832 H HD21 . ASN B 1 98 ? 4.036   10.609  34.175 1.00 15.00 ? ? ? ? ? ? 98  ASN B HD21 1 
+ATOM   1833 H HD22 . ASN B 1 98 ? 2.344   10.686  33.628 1.00 15.00 ? ? ? ? ? ? 98  ASN B HD22 1 
+ATOM   1834 N N    . PHE B 1 99 ? -0.104  11.294  30.941 1.00 20.23 ? ? ? ? ? ? 99  PHE B N    1 
+ATOM   1835 C CA   . PHE B 1 99 ? -1.522  10.899  31.041 1.00 20.55 ? ? ? ? ? ? 99  PHE B CA   1 
+ATOM   1836 C C    . PHE B 1 99 ? -2.234  11.277  32.355 1.00 15.56 ? ? ? ? ? ? 99  PHE B C    1 
+ATOM   1837 O O    . PHE B 1 99 ? -3.448  11.150  32.489 0.00 16.69 ? ? ? ? ? ? 99  PHE B O    1 
+ATOM   1838 C CB   . PHE B 1 99 ? -2.373  11.019  29.759 1.00 22.25 ? ? ? ? ? ? 99  PHE B CB   1 
+ATOM   1839 C CG   . PHE B 1 99 ? -2.820  9.586   29.541 1.00 25.51 ? ? ? ? ? ? 99  PHE B CG   1 
+ATOM   1840 C CD1  . PHE B 1 99 ? -1.892  8.647   29.026 1.00 25.13 ? ? ? ? ? ? 99  PHE B CD1  1 
+ATOM   1841 C CD2  . PHE B 1 99 ? -4.113  9.170   29.940 1.00 28.47 ? ? ? ? ? ? 99  PHE B CD2  1 
+ATOM   1842 C CE1  . PHE B 1 99 ? -2.222  7.274   28.976 1.00 21.04 ? ? ? ? ? ? 99  PHE B CE1  1 
+ATOM   1843 C CE2  . PHE B 1 99 ? -4.446  7.799   29.894 1.00 25.86 ? ? ? ? ? ? 99  PHE B CE2  1 
+ATOM   1844 C CZ   . PHE B 1 99 ? -3.488  6.863   29.441 1.00 24.17 ? ? ? ? ? ? 99  PHE B CZ   1 
+ATOM   1845 O OXT  . PHE B 1 99 ? -1.554  11.525  33.354 0.00 16.69 ? ? ? ? ? ? 99  PHE B OXT  1 
+ATOM   1846 H H    . PHE B 1 99 ? 0.193   11.604  31.840 1.00 15.00 ? ? ? ? ? ? 99  PHE B H    1 
+HETATM 1847 C C1   . ARQ C 2 .  ? 1.474   1.321   11.354 1.00 10.36 ? ? ? ? ? ? 401 ARQ A C1   1 
+HETATM 1848 C C2   . ARQ C 2 .  ? 0.562   0.252   12.036 1.00 10.59 ? ? ? ? ? ? 401 ARQ A C2   1 
+HETATM 1849 C C3   . ARQ C 2 .  ? 0.675   2.633   11.410 1.00 7.58  ? ? ? ? ? ? 401 ARQ A C3   1 
+HETATM 1850 C C4   . ARQ C 2 .  ? 1.852   1.006   9.891  1.00 4.50  ? ? ? ? ? ? 401 ARQ A C4   1 
+HETATM 1851 O O4   . ARQ C 2 .  ? 2.664   1.554   12.108 1.00 13.55 ? ? ? ? ? ? 401 ARQ A O4   1 
+HETATM 1852 C C30  . ARQ C 2 .  ? 3.511   0.571   12.400 1.00 11.18 ? ? ? ? ? ? 401 ARQ A C30  1 
+HETATM 1853 O O3   . ARQ C 2 .  ? 3.399   -0.533  11.970 1.00 9.15  ? ? ? ? ? ? 401 ARQ A O3   1 
+HETATM 1854 N N1   . ARQ C 2 .  ? 4.497   0.994   13.193 1.00 11.89 ? ? ? ? ? ? 401 ARQ A N1   1 
+HETATM 1855 C C5   . ARQ C 2 .  ? 5.716   0.269   13.558 1.00 14.02 ? ? ? ? ? ? 401 ARQ A C5   1 
+HETATM 1856 C C6   . ARQ C 2 .  ? 6.953   1.163   13.346 1.00 9.73  ? ? ? ? ? ? 401 ARQ A C6   1 
+HETATM 1857 C C7   . ARQ C 2 .  ? 6.975   1.824   11.998 1.00 9.34  ? ? ? ? ? ? 401 ARQ A C7   1 
+HETATM 1858 C C8   . ARQ C 2 .  ? 6.815   1.051   10.826 1.00 8.95  ? ? ? ? ? ? 401 ARQ A C8   1 
+HETATM 1859 C C9   . ARQ C 2 .  ? 6.791   1.701   9.574  1.00 6.26  ? ? ? ? ? ? 401 ARQ A C9   1 
+HETATM 1860 C C10  . ARQ C 2 .  ? 6.927   3.110   9.519  1.00 5.40  ? ? ? ? ? ? 401 ARQ A C10  1 
+HETATM 1861 C C11  . ARQ C 2 .  ? 7.114   3.232   11.941 1.00 8.18  ? ? ? ? ? ? 401 ARQ A C11  1 
+HETATM 1862 C C12  . ARQ C 2 .  ? 7.085   3.888   10.692 1.00 5.52  ? ? ? ? ? ? 401 ARQ A C12  1 
+HETATM 1863 C C13  . ARQ C 2 .  ? 5.642   -0.319  14.998 1.00 12.77 ? ? ? ? ? ? 401 ARQ A C13  1 
+HETATM 1864 O O1   . ARQ C 2 .  ? 5.248   0.651   15.980 1.00 8.69  ? ? ? ? ? ? 401 ARQ A O1   1 
+HETATM 1865 C C14  . ARQ C 2 .  ? 4.669   -1.525  15.008 1.00 14.15 ? ? ? ? ? ? 401 ARQ A C14  1 
+HETATM 1866 N N2   . ARQ C 2 .  ? 4.998   -2.669  15.910 1.00 16.35 ? ? ? ? ? ? 401 ARQ A N2   1 
+HETATM 1867 C C22  . ARQ C 2 .  ? 5.441   -2.219  17.249 1.00 15.50 ? ? ? ? ? ? 401 ARQ A C22  1 
+HETATM 1868 C C15  . ARQ C 2 .  ? 3.718   -3.441  16.024 1.00 12.33 ? ? ? ? ? ? 401 ARQ A C15  1 
+HETATM 1869 C C16  . ARQ C 2 .  ? 3.724   -4.695  16.883 1.00 6.95  ? ? ? ? ? ? 401 ARQ A C16  1 
+HETATM 1870 C C17  . ARQ C 2 .  ? 4.055   -5.940  16.308 1.00 9.51  ? ? ? ? ? ? 401 ARQ A C17  1 
+HETATM 1871 C C18  . ARQ C 2 .  ? 4.162   -7.106  17.109 1.00 9.70  ? ? ? ? ? ? 401 ARQ A C18  1 
+HETATM 1872 C C19  . ARQ C 2 .  ? 3.957   -7.006  18.505 1.00 3.77  ? ? ? ? ? ? 401 ARQ A C19  1 
+HETATM 1873 C C20  . ARQ C 2 .  ? 3.386   -4.632  18.248 1.00 8.21  ? ? ? ? ? ? 401 ARQ A C20  1 
+HETATM 1874 C C21  . ARQ C 2 .  ? 3.502   -5.791  19.063 1.00 7.45  ? ? ? ? ? ? 401 ARQ A C21  1 
+HETATM 1875 N N3   . ARQ C 2 .  ? 6.121   -3.333  15.291 1.00 13.41 ? ? ? ? ? ? 401 ARQ A N3   1 
+HETATM 1876 C C23  . ARQ C 2 .  ? 6.067   -4.033  14.140 1.00 20.01 ? ? ? ? ? ? 401 ARQ A C23  1 
+HETATM 1877 O O2   . ARQ C 2 .  ? 5.015   -4.224  13.523 1.00 22.49 ? ? ? ? ? ? 401 ARQ A O2   1 
+HETATM 1878 C C27  . ARQ C 2 .  ? 7.360   -4.579  13.674 1.00 23.08 ? ? ? ? ? ? 401 ARQ A C27  1 
+HETATM 1879 C C26  . ARQ C 2 .  ? 7.343   -5.490  12.582 1.00 23.69 ? ? ? ? ? ? 401 ARQ A C26  1 
+HETATM 1880 C C25  . ARQ C 2 .  ? 8.521   -6.101  12.123 1.00 18.68 ? ? ? ? ? ? 401 ARQ A C25  1 
+HETATM 1881 C C24  . ARQ C 2 .  ? 9.714   -5.796  12.796 1.00 19.95 ? ? ? ? ? ? 401 ARQ A C24  1 
+HETATM 1882 C C28  . ARQ C 2 .  ? 8.593   -4.222  14.279 1.00 25.64 ? ? ? ? ? ? 401 ARQ A C28  1 
+HETATM 1883 C C29  . ARQ C 2 .  ? 9.781   -4.839  13.838 1.00 23.32 ? ? ? ? ? ? 401 ARQ A C29  1 
+HETATM 1884 H HN1  . ARQ C 2 .  ? 4.325   1.941   13.433 0.00 0.00  ? ? ? ? ? ? 401 ARQ A HN1  1 
+HETATM 1885 H H5   . ARQ C 2 .  ? 5.812   -0.555  12.861 0.00 0.00  ? ? ? ? ? ? 401 ARQ A H5   1 
+HETATM 1886 H H13  . ARQ C 2 .  ? 6.691   -0.707  15.134 0.00 0.00  ? ? ? ? ? ? 401 ARQ A H13  1 
+HETATM 1887 H HO1  . ARQ C 2 .  ? 4.272   0.697   16.063 0.00 0.00  ? ? ? ? ? ? 401 ARQ A HO1  1 
+HETATM 1888 H HN3  . ARQ C 2 .  ? 7.032   -3.144  15.636 0.00 0.00  ? ? ? ? ? ? 401 ARQ A HN3  1 
+HETATM 1889 O O    . HOH D 3 .  ? 5.120   -2.430  11.475 1.00 17.90 ? ? ? ? ? ? 402 HOH A O    1 
+HETATM 1890 H H1   . HOH D 3 .  ? 4.703   -2.628  12.329 0.00 20.00 ? ? ? ? ? ? 402 HOH A H1   1 
+HETATM 1891 H H2   . HOH D 3 .  ? 4.811   -1.521  11.387 0.00 20.00 ? ? ? ? ? ? 402 HOH A H2   1 
+HETATM 1892 O O    . HOH D 3 .  ? 8.333   -4.450  17.823 1.00 17.83 ? ? ? ? ? ? 403 HOH A O    1 
+HETATM 1893 H H1   . HOH D 3 .  ? 8.259   -3.544  17.504 0.00 20.00 ? ? ? ? ? ? 403 HOH A H1   1 
+HETATM 1894 H H2   . HOH D 3 .  ? 7.430   -4.770  17.707 0.00 20.00 ? ? ? ? ? ? 403 HOH A H2   1 
+HETATM 1895 O O    . HOH D 3 .  ? -1.392  10.401  12.400 1.00 25.70 ? ? ? ? ? ? 405 HOH A O    1 
+HETATM 1896 H H1   . HOH D 3 .  ? -1.110  9.691   12.984 0.00 20.00 ? ? ? ? ? ? 405 HOH A H1   1 
+HETATM 1897 H H2   . HOH D 3 .  ? -1.196  11.201  12.890 0.00 20.00 ? ? ? ? ? ? 405 HOH A H2   1 
+HETATM 1898 O O    . HOH D 3 .  ? -8.545  10.688  13.725 1.00 4.29  ? ? ? ? ? ? 406 HOH A O    1 
+HETATM 1899 H H1   . HOH D 3 .  ? -8.105  11.169  13.015 0.00 20.00 ? ? ? ? ? ? 406 HOH A H1   1 
+HETATM 1900 H H2   . HOH D 3 .  ? -8.992  11.385  14.219 0.00 20.00 ? ? ? ? ? ? 406 HOH A H2   1 
+HETATM 1901 O O    . HOH D 3 .  ? 7.328   3.159   38.192 1.00 63.38 ? ? ? ? ? ? 410 HOH A O    1 
+HETATM 1902 H H1   . HOH D 3 .  ? 7.836   2.868   38.960 0.00 20.00 ? ? ? ? ? ? 410 HOH A H1   1 
+HETATM 1903 H H2   . HOH D 3 .  ? 7.292   2.360   37.640 0.00 20.00 ? ? ? ? ? ? 410 HOH A H2   1 
+HETATM 1904 O O    . HOH E 3 .  ? 18.496  0.062   6.092  1.00 58.99 ? ? ? ? ? ? 407 HOH B O    1 
+HETATM 1905 H H1   . HOH E 3 .  ? 18.810  0.911   5.772  0.00 20.00 ? ? ? ? ? ? 407 HOH B H1   1 
+HETATM 1906 H H2   . HOH E 3 .  ? 17.595  0.283   6.369  0.00 20.00 ? ? ? ? ? ? 407 HOH B H2   1 
+HETATM 1907 O O    . HOH E 3 .  ? 18.639  -4.883  26.553 1.00 13.69 ? ? ? ? ? ? 408 HOH B O    1 
+HETATM 1908 H H1   . HOH E 3 .  ? 19.047  -5.595  27.057 0.00 20.00 ? ? ? ? ? ? 408 HOH B H1   1 
+HETATM 1909 H H2   . HOH E 3 .  ? 18.259  -4.326  27.243 0.00 20.00 ? ? ? ? ? ? 408 HOH B H2   1 
+HETATM 1910 O O    . HOH E 3 .  ? 10.120  3.111   32.180 1.00 13.85 ? ? ? ? ? ? 409 HOH B O    1 
+HETATM 1911 H H1   . HOH E 3 .  ? 10.839  3.269   32.796 0.00 20.00 ? ? ? ? ? ? 409 HOH B H1   1 
+HETATM 1912 H H2   . HOH E 3 .  ? 10.029  3.959   31.733 0.00 20.00 ? ? ? ? ? ? 409 HOH B H2   1 
+# 
+loop_
+_pdbx_poly_seq_scheme.asym_id 
+_pdbx_poly_seq_scheme.entity_id 
+_pdbx_poly_seq_scheme.seq_id 
+_pdbx_poly_seq_scheme.mon_id 
+_pdbx_poly_seq_scheme.ndb_seq_num 
+_pdbx_poly_seq_scheme.pdb_seq_num 
+_pdbx_poly_seq_scheme.auth_seq_num 
+_pdbx_poly_seq_scheme.pdb_mon_id 
+_pdbx_poly_seq_scheme.auth_mon_id 
+_pdbx_poly_seq_scheme.pdb_strand_id 
+_pdbx_poly_seq_scheme.pdb_ins_code 
+_pdbx_poly_seq_scheme.hetero 
+A 1 1  PRO 1  1  1  PRO PRO A . n 
+A 1 2  GLN 2  2  2  GLN GLN A . n 
+A 1 3  ILE 3  3  3  ILE ILE A . n 
+A 1 4  THR 4  4  4  THR THR A . n 
+A 1 5  LEU 5  5  5  LEU LEU A . n 
+A 1 6  TRP 6  6  6  TRP TRP A . n 
+A 1 7  LYS 7  7  7  LYS LYS A . n 
+A 1 8  ARG 8  8  8  ARG ARG A . n 
+A 1 9  PRO 9  9  9  PRO PRO A . n 
+A 1 10 LEU 10 10 10 LEU LEU A . n 
+A 1 11 VAL 11 11 11 VAL VAL A . n 
+A 1 12 THR 12 12 12 THR THR A . n 
+A 1 13 ILE 13 13 13 ILE ILE A . n 
+A 1 14 ARG 14 14 14 ARG ARG A . n 
+A 1 15 ILE 15 15 15 ILE ILE A . n 
+A 1 16 GLY 16 16 16 GLY GLY A . n 
+A 1 17 GLY 17 17 17 GLY GLY A . n 
+A 1 18 GLN 18 18 18 GLN GLN A . n 
+A 1 19 LEU 19 19 19 LEU LEU A . n 
+A 1 20 LYS 20 20 20 LYS LYS A . n 
+A 1 21 GLU 21 21 21 GLU GLU A . n 
+A 1 22 ALA 22 22 22 ALA ALA A . n 
+A 1 23 LEU 23 23 23 LEU LEU A . n 
+A 1 24 LEU 24 24 24 LEU LEU A . n 
+A 1 25 ASP 25 25 25 ASP ASP A . n 
+A 1 26 THR 26 26 26 THR THR A . n 
+A 1 27 GLY 27 27 27 GLY GLY A . n 
+A 1 28 ALA 28 28 28 ALA ALA A . n 
+A 1 29 ASP 29 29 29 ASP ASP A . n 
+A 1 30 ASP 30 30 30 ASP ASP A . n 
+A 1 31 THR 31 31 31 THR THR A . n 
+A 1 32 VAL 32 32 32 VAL VAL A . n 
+A 1 33 LEU 33 33 33 LEU LEU A . n 
+A 1 34 GLU 34 34 34 GLU GLU A . n 
+A 1 35 GLU 35 35 35 GLU GLU A . n 
+A 1 36 MET 36 36 36 MET MET A . n 
+A 1 37 ASN 37 37 37 ASN ASN A . n 
+A 1 38 LEU 38 38 38 LEU LEU A . n 
+A 1 39 PRO 39 39 39 PRO PRO A . n 
+A 1 40 GLY 40 40 40 GLY GLY A . n 
+A 1 41 LYS 41 41 41 LYS LYS A . n 
+A 1 42 TRP 42 42 42 TRP TRP A . n 
+A 1 43 LYS 43 43 43 LYS LYS A . n 
+A 1 44 PRO 44 44 44 PRO PRO A . n 
+A 1 45 LYS 45 45 45 LYS LYS A . n 
+A 1 46 MET 46 46 46 MET MET A . n 
+A 1 47 ILE 47 47 47 ILE ILE A . n 
+A 1 48 GLY 48 48 48 GLY GLY A . n 
+A 1 49 GLY 49 49 49 GLY GLY A . n 
+A 1 50 ILE 50 50 50 ILE ILE A . n 
+A 1 51 GLY 51 51 51 GLY GLY A . n 
+A 1 52 GLY 52 52 52 GLY GLY A . n 
+A 1 53 PHE 53 53 53 PHE PHE A . n 
+A 1 54 ILE 54 54 54 ILE ILE A . n 
+A 1 55 LYS 55 55 55 LYS LYS A . n 
+A 1 56 VAL 56 56 56 VAL VAL A . n 
+A 1 57 ARG 57 57 57 ARG ARG A . n 
+A 1 58 GLN 58 58 58 GLN GLN A . n 
+A 1 59 TYR 59 59 59 TYR TYR A . n 
+A 1 60 ASP 60 60 60 ASP ASP A . n 
+A 1 61 GLN 61 61 61 GLN GLN A . n 
+A 1 62 ILE 62 62 62 ILE ILE A . n 
+A 1 63 PRO 63 63 63 PRO PRO A . n 
+A 1 64 VAL 64 64 64 VAL VAL A . n 
+A 1 65 GLU 65 65 65 GLU GLU A . n 
+A 1 66 ILE 66 66 66 ILE ILE A . n 
+A 1 67 CYS 67 67 67 CYS CYS A . n 
+A 1 68 GLY 68 68 68 GLY GLY A . n 
+A 1 69 HIS 69 69 69 HIS HIS A . n 
+A 1 70 LYS 70 70 70 LYS LYS A . n 
+A 1 71 ALA 71 71 71 ALA ALA A . n 
+A 1 72 ILE 72 72 72 ILE ILE A . n 
+A 1 73 GLY 73 73 73 GLY GLY A . n 
+A 1 74 THR 74 74 74 THR THR A . n 
+A 1 75 VAL 75 75 75 VAL VAL A . n 
+A 1 76 LEU 76 76 76 LEU LEU A . n 
+A 1 77 VAL 77 77 77 VAL VAL A . n 
+A 1 78 GLY 78 78 78 GLY GLY A . n 
+A 1 79 PRO 79 79 79 PRO PRO A . n 
+A 1 80 THR 80 80 80 THR THR A . n 
+A 1 81 PRO 81 81 81 PRO PRO A . n 
+A 1 82 VAL 82 82 82 VAL VAL A . n 
+A 1 83 ASN 83 83 83 ASN ASN A . n 
+A 1 84 ILE 84 84 84 ILE ILE A . n 
+A 1 85 ILE 85 85 85 ILE ILE A . n 
+A 1 86 GLY 86 86 86 GLY GLY A . n 
+A 1 87 ARG 87 87 87 ARG ARG A . n 
+A 1 88 ASN 88 88 88 ASN ASN A . n 
+A 1 89 LEU 89 89 89 LEU LEU A . n 
+A 1 90 LEU 90 90 90 LEU LEU A . n 
+A 1 91 THR 91 91 91 THR THR A . n 
+A 1 92 GLN 92 92 92 GLN GLN A . n 
+A 1 93 ILE 93 93 93 ILE ILE A . n 
+A 1 94 GLY 94 94 94 GLY GLY A . n 
+A 1 95 CYS 95 95 95 CYS CYS A . n 
+A 1 96 THR 96 96 96 THR THR A . n 
+A 1 97 LEU 97 97 97 LEU LEU A . n 
+A 1 98 ASN 98 98 98 ASN ASN A . n 
+A 1 99 PHE 99 99 99 PHE PHE A . n 
+B 1 1  PRO 1  1  1  PRO PRO B . n 
+B 1 2  GLN 2  2  2  GLN GLN B . n 
+B 1 3  ILE 3  3  3  ILE ILE B . n 
+B 1 4  THR 4  4  4  THR THR B . n 
+B 1 5  LEU 5  5  5  LEU LEU B . n 
+B 1 6  TRP 6  6  6  TRP TRP B . n 
+B 1 7  LYS 7  7  7  LYS LYS B . n 
+B 1 8  ARG 8  8  8  ARG ARG B . n 
+B 1 9  PRO 9  9  9  PRO PRO B . n 
+B 1 10 LEU 10 10 10 LEU LEU B . n 
+B 1 11 VAL 11 11 11 VAL VAL B . n 
+B 1 12 THR 12 12 12 THR THR B . n 
+B 1 13 ILE 13 13 13 ILE ILE B . n 
+B 1 14 ARG 14 14 14 ARG ARG B . n 
+B 1 15 ILE 15 15 15 ILE ILE B . n 
+B 1 16 GLY 16 16 16 GLY GLY B . n 
+B 1 17 GLY 17 17 17 GLY GLY B . n 
+B 1 18 GLN 18 18 18 GLN GLN B . n 
+B 1 19 LEU 19 19 19 LEU LEU B . n 
+B 1 20 LYS 20 20 20 LYS LYS B . n 
+B 1 21 GLU 21 21 21 GLU GLU B . n 
+B 1 22 ALA 22 22 22 ALA ALA B . n 
+B 1 23 LEU 23 23 23 LEU LEU B . n 
+B 1 24 LEU 24 24 24 LEU LEU B . n 
+B 1 25 ASP 25 25 25 ASP ASP B . n 
+B 1 26 THR 26 26 26 THR THR B . n 
+B 1 27 GLY 27 27 27 GLY GLY B . n 
+B 1 28 ALA 28 28 28 ALA ALA B . n 
+B 1 29 ASP 29 29 29 ASP ASP B . n 
+B 1 30 ASP 30 30 30 ASP ASP B . n 
+B 1 31 THR 31 31 31 THR THR B . n 
+B 1 32 VAL 32 32 32 VAL VAL B . n 
+B 1 33 LEU 33 33 33 LEU LEU B . n 
+B 1 34 GLU 34 34 34 GLU GLU B . n 
+B 1 35 GLU 35 35 35 GLU GLU B . n 
+B 1 36 MET 36 36 36 MET MET B . n 
+B 1 37 ASN 37 37 37 ASN ASN B . n 
+B 1 38 LEU 38 38 38 LEU LEU B . n 
+B 1 39 PRO 39 39 39 PRO PRO B . n 
+B 1 40 GLY 40 40 40 GLY GLY B . n 
+B 1 41 LYS 41 41 41 LYS LYS B . n 
+B 1 42 TRP 42 42 42 TRP TRP B . n 
+B 1 43 LYS 43 43 43 LYS LYS B . n 
+B 1 44 PRO 44 44 44 PRO PRO B . n 
+B 1 45 LYS 45 45 45 LYS LYS B . n 
+B 1 46 MET 46 46 46 MET MET B . n 
+B 1 47 ILE 47 47 47 ILE ILE B . n 
+B 1 48 GLY 48 48 48 GLY GLY B . n 
+B 1 49 GLY 49 49 49 GLY GLY B . n 
+B 1 50 ILE 50 50 50 ILE ILE B . n 
+B 1 51 GLY 51 51 51 GLY GLY B . n 
+B 1 52 GLY 52 52 52 GLY GLY B . n 
+B 1 53 PHE 53 53 53 PHE PHE B . n 
+B 1 54 ILE 54 54 54 ILE ILE B . n 
+B 1 55 LYS 55 55 55 LYS LYS B . n 
+B 1 56 VAL 56 56 56 VAL VAL B . n 
+B 1 57 ARG 57 57 57 ARG ARG B . n 
+B 1 58 GLN 58 58 58 GLN GLN B . n 
+B 1 59 TYR 59 59 59 TYR TYR B . n 
+B 1 60 ASP 60 60 60 ASP ASP B . n 
+B 1 61 GLN 61 61 61 GLN GLN B . n 
+B 1 62 ILE 62 62 62 ILE ILE B . n 
+B 1 63 PRO 63 63 63 PRO PRO B . n 
+B 1 64 VAL 64 64 64 VAL VAL B . n 
+B 1 65 GLU 65 65 65 GLU GLU B . n 
+B 1 66 ILE 66 66 66 ILE ILE B . n 
+B 1 67 CYS 67 67 67 CYS CYS B . n 
+B 1 68 GLY 68 68 68 GLY GLY B . n 
+B 1 69 HIS 69 69 69 HIS HIS B . n 
+B 1 70 LYS 70 70 70 LYS LYS B . n 
+B 1 71 ALA 71 71 71 ALA ALA B . n 
+B 1 72 ILE 72 72 72 ILE ILE B . n 
+B 1 73 GLY 73 73 73 GLY GLY B . n 
+B 1 74 THR 74 74 74 THR THR B . n 
+B 1 75 VAL 75 75 75 VAL VAL B . n 
+B 1 76 LEU 76 76 76 LEU LEU B . n 
+B 1 77 VAL 77 77 77 VAL VAL B . n 
+B 1 78 GLY 78 78 78 GLY GLY B . n 
+B 1 79 PRO 79 79 79 PRO PRO B . n 
+B 1 80 THR 80 80 80 THR THR B . n 
+B 1 81 PRO 81 81 81 PRO PRO B . n 
+B 1 82 VAL 82 82 82 VAL VAL B . n 
+B 1 83 ASN 83 83 83 ASN ASN B . n 
+B 1 84 ILE 84 84 84 ILE ILE B . n 
+B 1 85 ILE 85 85 85 ILE ILE B . n 
+B 1 86 GLY 86 86 86 GLY GLY B . n 
+B 1 87 ARG 87 87 87 ARG ARG B . n 
+B 1 88 ASN 88 88 88 ASN ASN B . n 
+B 1 89 LEU 89 89 89 LEU LEU B . n 
+B 1 90 LEU 90 90 90 LEU LEU B . n 
+B 1 91 THR 91 91 91 THR THR B . n 
+B 1 92 GLN 92 92 92 GLN GLN B . n 
+B 1 93 ILE 93 93 93 ILE ILE B . n 
+B 1 94 GLY 94 94 94 GLY GLY B . n 
+B 1 95 CYS 95 95 95 CYS CYS B . n 
+B 1 96 THR 96 96 96 THR THR B . n 
+B 1 97 LEU 97 97 97 LEU LEU B . n 
+B 1 98 ASN 98 98 98 ASN ASN B . n 
+B 1 99 PHE 99 99 99 PHE PHE B . n 
+# 
+loop_
+_software.name 
+_software.classification 
+_software.version 
+_software.citation_id 
+_software.pdbx_ordinal 
+X-PLOR 'model building' 2.0 ? 1 
+X-PLOR refinement       2.0 ? 2 
+# 
+loop_
+_pdbx_version.entry_id 
+_pdbx_version.revision_date 
+_pdbx_version.major_version 
+_pdbx_version.minor_version 
+_pdbx_version.revision_type 
+_pdbx_version.details 
+3AID 2008-03-03 3 2    'Version format compliance' 'compliance with PDB format V.3.15'          
+3AID 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4' 
+# 
+loop_
+_pdbx_unobs_or_zero_occ_atoms.id 
+_pdbx_unobs_or_zero_occ_atoms.polymer_flag 
+_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 
+_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 
+_pdbx_unobs_or_zero_occ_atoms.auth_asym_id 
+_pdbx_unobs_or_zero_occ_atoms.auth_comp_id 
+_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 
+_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code 
+_pdbx_unobs_or_zero_occ_atoms.auth_atom_id 
+_pdbx_unobs_or_zero_occ_atoms.label_alt_id 
+1 Y 0 1 A PHE 99 ? O   ? 
+2 Y 0 1 A PHE 99 ? OXT ? 
+3 Y 0 1 B PHE 99 ? O   ? 
+4 Y 0 1 B PHE 99 ? OXT ? 
+# 
+_pdbx_struct_assembly.id                   1 
+_pdbx_struct_assembly.details              author_and_software_defined_assembly 
+_pdbx_struct_assembly.method_details       PISA 
+_pdbx_struct_assembly.oligomeric_details   dimeric 
+_pdbx_struct_assembly.oligomeric_count     2 
+# 
+_pdbx_struct_assembly_gen.assembly_id       1 
+_pdbx_struct_assembly_gen.oper_expression   1 
+_pdbx_struct_assembly_gen.asym_id_list      A,C,D,B,E 
+# 
+loop_
+_pdbx_struct_assembly_prop.biol_id 
+_pdbx_struct_assembly_prop.type 
+_pdbx_struct_assembly_prop.value 
+_pdbx_struct_assembly_prop.details 
+1 'ABSA (A^2)' 4910 ? 
+1 'SSA (A^2)'  9760 ? 
+1 MORE         -18  ? 
+# 
+_pdbx_struct_oper_list.id                   1 
+_pdbx_struct_oper_list.type                 'identity operation' 
+_pdbx_struct_oper_list.name                 1_555 
+_pdbx_struct_oper_list.symmetry_operation   x,y,z 
+_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
+_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
+_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
+_pdbx_struct_oper_list.vector[1]            0.0000000000 
+_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
+_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
+_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
+_pdbx_struct_oper_list.vector[2]            0.0000000000 
+_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
+_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
+_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
+_pdbx_struct_oper_list.vector[3]            0.0000000000 
+# 
+loop_
+_pdbx_nonpoly_scheme.asym_id 
+_pdbx_nonpoly_scheme.entity_id 
+_pdbx_nonpoly_scheme.mon_id 
+_pdbx_nonpoly_scheme.ndb_seq_num 
+_pdbx_nonpoly_scheme.pdb_seq_num 
+_pdbx_nonpoly_scheme.auth_seq_num 
+_pdbx_nonpoly_scheme.pdb_mon_id 
+_pdbx_nonpoly_scheme.auth_mon_id 
+_pdbx_nonpoly_scheme.pdb_strand_id 
+_pdbx_nonpoly_scheme.pdb_ins_code 
+C 2 ARQ 1 401 401 ARQ ARQ A . 
+D 3 HOH 1 402 402 HOH HOH A . 
+D 3 HOH 2 403 403 HOH HOH A . 
+D 3 HOH 3 405 405 HOH HOH A . 
+D 3 HOH 4 406 406 HOH HOH A . 
+D 3 HOH 5 410 410 HOH HOH A . 
+E 3 HOH 1 407 407 HOH HOH B . 
+E 3 HOH 2 408 408 HOH HOH B . 
+E 3 HOH 3 409 409 HOH HOH B . 
+# 
+loop_
+_pdbx_validate_rmsd_angle.id 
+_pdbx_validate_rmsd_angle.PDB_model_num 
+_pdbx_validate_rmsd_angle.auth_atom_id_1 
+_pdbx_validate_rmsd_angle.auth_asym_id_1 
+_pdbx_validate_rmsd_angle.auth_comp_id_1 
+_pdbx_validate_rmsd_angle.auth_seq_id_1 
+_pdbx_validate_rmsd_angle.PDB_ins_code_1 
+_pdbx_validate_rmsd_angle.label_alt_id_1 
+_pdbx_validate_rmsd_angle.auth_atom_id_2 
+_pdbx_validate_rmsd_angle.auth_asym_id_2 
+_pdbx_validate_rmsd_angle.auth_comp_id_2 
+_pdbx_validate_rmsd_angle.auth_seq_id_2 
+_pdbx_validate_rmsd_angle.PDB_ins_code_2 
+_pdbx_validate_rmsd_angle.label_alt_id_2 
+_pdbx_validate_rmsd_angle.auth_atom_id_3 
+_pdbx_validate_rmsd_angle.auth_asym_id_3 
+_pdbx_validate_rmsd_angle.auth_comp_id_3 
+_pdbx_validate_rmsd_angle.auth_seq_id_3 
+_pdbx_validate_rmsd_angle.PDB_ins_code_3 
+_pdbx_validate_rmsd_angle.label_alt_id_3 
+_pdbx_validate_rmsd_angle.angle_deviation 
+1 1 NE A ARG 8  ? ? CZ A ARG 8  ? ? NH1 A ARG 8  ? ? 3.6   
+2 1 NE A ARG 8  ? ? CZ A ARG 8  ? ? NH2 A ARG 8  ? ? -3.8  
+3 1 C  B GLY 16 ? ? N  B GLY 17 ? ? CA  B GLY 17 ? ? -13.0 
+4 1 NE B ARG 87 ? ? CZ B ARG 87 ? ? NH1 B ARG 87 ? ? 3.0   
+# 
+_pdbx_validate_torsion.id              1 
+_pdbx_validate_torsion.PDB_model_num   1 
+_pdbx_validate_torsion.auth_comp_id    GLU 
+_pdbx_validate_torsion.auth_asym_id    A 
+_pdbx_validate_torsion.auth_seq_id     35 
+_pdbx_validate_torsion.PDB_ins_code    ? 
+_pdbx_validate_torsion.phi             -41.76 
+_pdbx_validate_torsion.psi             108.21 
+# 
+loop_
+_pdbx_validate_peptide_omega.id 
+_pdbx_validate_peptide_omega.PDB_model_num 
+_pdbx_validate_peptide_omega.auth_comp_id_1 
+_pdbx_validate_peptide_omega.auth_asym_id_1 
+_pdbx_validate_peptide_omega.auth_seq_id_1 
+_pdbx_validate_peptide_omega.PDB_ins_code_1 
+_pdbx_validate_peptide_omega.auth_comp_id_2 
+_pdbx_validate_peptide_omega.auth_asym_id_2 
+_pdbx_validate_peptide_omega.auth_seq_id_2 
+_pdbx_validate_peptide_omega.PDB_ins_code_2 
+_pdbx_validate_peptide_omega.omega 
+1 1 PRO B 1  ? GLN B 2  ? 131.857  
+2 1 ASN B 98 ? PHE B 99 ? -122.454 
+# 
+loop_
+_pdbx_validate_chiral.id 
+_pdbx_validate_chiral.PDB_model_num 
+_pdbx_validate_chiral.auth_comp_id 
+_pdbx_validate_chiral.auth_asym_id 
+_pdbx_validate_chiral.auth_seq_id 
+_pdbx_validate_chiral.PDB_ins_code 
+_pdbx_validate_chiral.details 
+_pdbx_validate_chiral.omega 
+1 1 PRO A 1  ? 'Expecting L Found D WRONG HAND'    -20.210 
+2 1 ILE A 50 ? 'Expecting L Found L OUTSIDE RANGE' 21.813  
+3 1 GLN A 61 ? 'Expecting L Found L OUTSIDE RANGE' 23.281  
+4 1 VAL A 64 ? 'Expecting L Found L OUTSIDE RANGE' 22.866  
+5 1 PRO B 1  ? 'Expecting L Found D WRONG HAND'    -25.807 
+6 1 LYS B 7  ? 'Expecting L Found L OUTSIDE RANGE' 23.439  
+7 1 GLN B 61 ? 'Expecting L Found L OUTSIDE RANGE' 23.530  
+8 1 VAL B 77 ? 'Expecting L Found L OUTSIDE RANGE' 24.832  
+9 1 PHE B 99 ? 'Expecting L Found D WRONG HAND'    -21.536 
+# 
+loop_
+_pdbx_validate_planes.id 
+_pdbx_validate_planes.PDB_model_num 
+_pdbx_validate_planes.auth_comp_id 
+_pdbx_validate_planes.auth_asym_id 
+_pdbx_validate_planes.auth_seq_id 
+_pdbx_validate_planes.PDB_ins_code 
+_pdbx_validate_planes.rmsd 
+_pdbx_validate_planes.type 
+1 1 ARG A 87 ? 0.198 'SIDE CHAIN' 
+2 1 ARG B 87 ? 0.130 'SIDE CHAIN' 
+# 
+loop_
+_pdbx_entity_nonpoly.entity_id 
+_pdbx_entity_nonpoly.name 
+_pdbx_entity_nonpoly.comp_id 
+2 'BENZOYLAMINO-BENZYL-METHYL-[2-HYDROXY-3-[1-METHYL-ETHYL-OXY-N-FORMAMIDYL]-4-PHENYL-BUTYL]-AMMONIUM' ARQ 
+3 water                                                                                                HOH 
+# 
diff --git a/moldesign/_tests/conftest.py b/moldesign/_tests/conftest.py
new file mode 100644
index 0000000..108f711
--- /dev/null
+++ b/moldesign/_tests/conftest.py
@@ -0,0 +1,14 @@
+
+
+def pytest_itemcollected(item):
+    if hasattr(item.module, '__PYTEST_MARK__'):
+        item.add_marker(item.module.__PYTEST_MARK__)
+
+
+# TODO: nicer output strings for git commit status
+# see https://docs.pytest.org/en/latest/example/simple.html#post-process-test-reports-failures
+#@pytest.hookimpl(tryfirst=True, hookwrapper=True)
+#def pytest_runtest_makereport(item, call):i
+#    pass
+# Also possibly useful:  item.add_report_section
+
diff --git a/moldesign/_tests/data/propane.pdb b/moldesign/_tests/data/propane.pdb
new file mode 100644
index 0000000..3ccb075
--- /dev/null
+++ b/moldesign/_tests/data/propane.pdb
@@ -0,0 +1,12 @@
+HETATM    1  C0  UNL     1       1.056   0.061   0.061  0.00  0.00           C  
+HETATM    2  C1  UNL     1       0.562   1.363  -0.545  0.00  0.00           C  
+HETATM    3  C2  UNL     1       1.056   1.532  -1.972  0.00  0.00           C  
+HETATM    4  H3  UNL     1       0.701  -0.799  -0.516  0.00  0.00           H  
+HETATM    5  H4  UNL     1       0.691  -0.044   1.088  0.00  0.00           H  
+HETATM    6  H5  UNL     1       2.150   0.031   0.085  0.00  0.00           H  
+HETATM    7  H6  UNL     1      -0.534   1.380  -0.533  0.00  0.00           H  
+HETATM    8  H7  UNL     1       0.907   2.205   0.064  0.00  0.00           H  
+HETATM    9  H8  UNL     1       0.701   0.715  -2.608  0.00  0.00           H  
+HETATM   10  H9  UNL     1       0.691   2.474  -2.392  0.00  0.00           H  
+HETATM   11  H10 UNL     1       2.150   1.545  -2.008  0.00  0.00           H  
+END                                                                             
diff --git a/moldesign/_tests/helpers.py b/moldesign/_tests/helpers.py
index 74aa0c0..972e688 100644
--- a/moldesign/_tests/helpers.py
+++ b/moldesign/_tests/helpers.py
@@ -5,6 +5,8 @@
 from builtins import range
 from future.utils import PY2
 
+import pytest
+
 import os
 import socket
 
@@ -51,6 +53,9 @@ def num_grad(mol, fn, step=DEFSTEP, atoms=None, fnargs=None, fnkwargs=None):
     return grad
 
 
+ENERGY_TOLERANCE = 1e-8 * u.hartree
+
+
 def _make_mol_with_n_hydrogens(n):
     return mdt.Molecule([mdt.Atom('H') for i in range(n)])
 
@@ -107,22 +112,114 @@ def assert_something_resembling_minimization_happened(p0, e0, traj, mol):
     Returns:
 
     """
+    # Use assert_almost_equal to account for small numerical differences in
+    # convergence noise, serialization methods, etc.
+
     import scipy.optimize.optimize
 
     assert traj.num_frames > 1
 
-    assert traj.potential_energy[0] == e0
+    assert_almost_equal(traj.potential_energy[0],
+                        e0, decimal=9)
+    assert_almost_equal(traj.potential_energy[-1],
+                        mol.potential_energy, decimal=9)
     assert traj.potential_energy[-1] < e0
-    assert traj.potential_energy[-1] == mol.potential_energy
 
     assert (traj.positions[0] == p0).all()
     assert (traj.positions[-1] != p0).any()
     assert (traj.positions[-1] == mol.positions).all()
 
+    recalc = mol.calculate_potential_energy(usecache=False)
+    assert (recalc - traj.potential_energy[-1]) < 1.0e-8 * u.hartree
+
     scipyresult = getattr(traj, 'info', None)
     if isinstance(scipyresult, scipy.optimize.optimize.OptimizeResult):
         np.testing.assert_allclose(scipyresult.x,
                                    mol.positions.defunits_value().flat)
-        np.testing.assert_almost_equal(scipyresult.fun,
-                                       mol.potential_energy.defunits_value())
+        assert_almost_equal(scipyresult.fun,
+                            mol.potential_energy.defunits_value())
+
+    if mol.constraints or mol.energy_model.params.get('constrain_hbonds', False):
+        assert_constraints_satisfied(traj, p0, mol)
+
+
+def assert_something_resembling_dynamics_happened(traj, mol, p0, t0, duration):
+    """ Checks that dynamics routines have produced a consistent trajectory
+    """
+    frame_interval = mol.integrator.params.frame_interval
+    timestep = mol.integrator.params.timestep
+    epsilon_t = 1e-5 * timestep  # numerical noise in time
+    if isinstance(frame_interval, int):
+        frame_interval *= mol.integrator.params.timestep
+
+    assert mol is traj.mol
+    assert traj.time[0] == t0
+    assert mol.time == traj.time[-1]
+    assert_almost_equal(traj.positions[-1], mol.positions)
+
+    # Energy test is not exact due to some non-deterministic kernels (e.g., OpenMM CPU model)
+    # Note: this is WAY too loose right now ...
+    assert abs(traj.potential_energy[-1] - mol.calculate_potential_energy()) < 1e-5 * u.eV
+
+    # lower precision for first step due to noise from single-precision positions (i.e. OpenMM CPU)
+    assert_almost_equal(traj.positions[0], p0, decimal=5)
+
+    lasttime = -np.inf * u.fs
+    expected_end = t0 + duration
+    for istep, step in enumerate(traj):
+        assert istep < len(traj)  # I certainly hope so!
+        assert step.time > lasttime
+
+        if istep == len(traj) - 1:
+            # last frame - it just needs
+            assert step.time >= expected_end - epsilon_t
+            break
+
+        elif istep != 0:
+            assert (step.time - lasttime - frame_interval) < epsilon_t
+        lasttime = step.time
+
+    # If frame_interval doesn't divide duration exactly, it's permitted to go beyond duration
+    assert duration <= mol.time - traj.time[0] + epsilon_t
+    assert mol.time - traj.time[0] < duration + frame_interval + epsilon_t
+
+    if mol.constraints or mol.energy_model.params.get('constrain_hbonds', False):
+        assert_constraints_satisfied(traj, p0, mol, rigorous_constraints=True)
+
+
+def assert_constraints_satisfied(traj, p0, mol, rigorous_constraints=False):
+    """ Checks that constraints were satisfied during molecular motion
+    """
+    # TODO: check water rigidity, if called for
+    if mol.integrator is not None and mol.integrator.params.get('constrain_hbonds', False):
+        check_hbonds = True
+        assert mdt.geom.HBondsConstraint(mol).satisfied()  # not sure what tolerance should be here
+    else:
+        check_hbonds = False
+
+    for constraint in mol.constraints:
+        assert constraint.satisfied()
+
+    if rigorous_constraints:
+        testmol = mol.copy()
+        if check_hbonds:
+            hbonds = mdt.HBondsConstraint(testmol)
+        for frame in traj.frames[1:]:  # ok if starting positions don't obey constraints
+            testmol.positions = frame.positions
+            for constraint in testmol.constraints:
+                assert constraint.satisfied()
+            if check_hbonds:
+                assert hbonds.satisfied()
+
+
+def assert_almost_equal(actual, desired, **kwargs):
+    units = mdt.units.get_units(actual)
+
+    np.testing.assert_almost_equal(units.value_of(actual),
+                                   units.value_of(desired),
+                                   **kwargs)
+
+requires_internet_connection = pytest.mark.skipif(not INTERNET_ON,
+                                                  reason='Network connection timed out')
+""" Decorator to disable tests that need internet if we can't connect to the network """
 
diff --git a/moldesign/_tests/molecule_fixtures.py b/moldesign/_tests/molecule_fixtures.py
index 82d1f7c..44bd31e 100644
--- a/moldesign/_tests/molecule_fixtures.py
+++ b/moldesign/_tests/molecule_fixtures.py
@@ -6,6 +6,8 @@
 import moldesign.units as u
 from .helpers import get_data_path
 
+from moldesign.interfaces.openbabel import force_remote as openbabel_missing
+
 
 molecule_standards = {}
 
@@ -23,7 +25,7 @@ def fixture_wrapper(func):
 
 ######################################
 # Tests around PDB ID 3AID
-@typedfixture('molecule', scope='session')
+@typedfixture('molecule')
 def pdb3aid():
     mol = mdt.read(get_data_path('3aid.pdb'))
     return mol
@@ -60,14 +62,19 @@ def random_atoms_from_3aid(pdb3aid):
     return atoms
 
 
-@pytest.fixture(scope='function')
-def small_molecule():
+@pytest.fixture(scope='session')
+def create_small_molecule():
     mol = mdt.from_smiles('CNCOS(=O)C')
     mol.positions += 0.001*np.random.random(mol.positions.shape)*u.angstrom  # move out of minimum
     return mol
 
 
 @pytest.fixture
+def small_molecule(create_small_molecule):
+    return create_small_molecule.copy()
+
+
+@pytest.fixture()
 def benzene():
     return mdt.from_smiles('c1ccccc1')
 
@@ -88,12 +95,12 @@ def ethylene():
     return mdt.from_smiles('C=C')
 
 
-@pytest.fixture
+@pytest.fixture(scope='session')
 def pdb1yu8():
     return mdt.read(get_data_path('1yu8.pdb'))
 
 
-@pytest.fixture(scope='function')
+@pytest.fixture()
 def mol_from_xyz():
     return mdt.read("""43
     c1.pdb
@@ -143,7 +150,7 @@ def mol_from_xyz():
     """, format='xyz')
 
 
-@pytest.fixture(scope='function')
+@pytest.fixture()
 def mol_from_sdf():
     return mdt.read("""
  OpenBabel02271712493D
@@ -175,10 +182,75 @@ def mol_from_sdf():
 """, format='sdf')
 
 
-######################################
-# Tests around a piece of DNA
-@typedfixture('molecule', scope='session')
+@typedfixture('molecule')
 def nucleic():
     # ACTG.pdb contains a molecule generated using mdt.build_dna('ACTG')
     mol = mdt.read(get_data_path('ACTG.pdb'))
     return mol
+
+
+########################################################################################
+# Molecules with forcefields assigned - these use a session-scoped constructor w/ a copy factory
+
+@pytest.fixture(scope='session')
+def create_parameterize_zeros(create_small_molecule):
+    return _param_small_mol(create_small_molecule.copy(), 'zero')
+
+
+@typedfixture('hasmodel')
+def parameterize_zeros(create_parameterize_zeros):
+    return create_parameterize_zeros.copy()
+
+
+@pytest.fixture(scope='session')
+def create_parameterize_am1bcc(create_small_molecule):
+    """ We don't use this fixture directly, rather use another fixture that copies these results
+    so that we don't have to repeatedly call tleap/antechamber
+    """
+    return _param_small_mol(create_small_molecule.copy(), 'am1-bcc')
+
+
+@typedfixture('hasmodel')
+def parameterize_am1bcc(create_parameterize_am1bcc):
+    return create_parameterize_am1bcc.copy()
+
+
+@pytest.fixture(scope='session')
+def create_gaff_model_gasteiger(create_small_molecule):
+    """ We don't use this fixture directly, rather use another fixture that copies these results
+    so that we don't have to repeatedly call tleap/antechamber
+    """
+    mol = create_small_molecule.copy()
+    mol.set_energy_model(mdt.models.GaffSmallMolecule, partial_charges='gasteiger')
+    mol.energy_model.prep()
+    return mol
+
+
+@typedfixture('hasmodel')
+def gaff_model_gasteiger(create_gaff_model_gasteiger):
+    return create_gaff_model_gasteiger.copy()
+
+
+def _param_small_mol(create_small_molecule, chargemodel):
+    mol = create_small_molecule.copy()
+    params = mdt.create_ff_parameters(mol, charges=chargemodel, baseff='gaff2')
+    params.assign(mol)
+    mol.set_energy_model(mdt.models.ForceField)
+    return mol
+
+
+@pytest.fixture(scope='session')
+def create_protein_default_amber_forcefield(pdb1yu8):
+    """ We don't use this fixture directly, rather use another fixture that copies these results
+    so that we don't have to repeatedly call tleap/antechamber
+    """
+    mol = pdb1yu8
+    ff = mdt.forcefields.DefaultAmber()
+    newmol = ff.create_prepped_molecule(mol)
+    newmol.set_energy_model(mdt.models.ForceField)
+    return newmol
+
+
+@typedfixture('hasmodel')
+def protein_default_amber_forcefield(create_protein_default_amber_forcefield):
+    return create_protein_default_amber_forcefield.copy()
diff --git a/moldesign/_tests/test_alignments.py b/moldesign/_tests/test_alignments.py
new file mode 100644
index 0000000..8fd072a
--- /dev/null
+++ b/moldesign/_tests/test_alignments.py
@@ -0,0 +1,148 @@
+import random
+
+import numpy as np
+import pytest
+
+import moldesign as mdt
+from moldesign import geom
+from moldesign.mathutils import normalized
+from moldesign import units as u
+
+from .molecule_fixtures import *
+from .helpers import assert_almost_equal
+
+
+__PYTEST_MARK__ = 'internal'  # mark all tests in this module with this label (see ./conftest.py)
+
+
+def test_bond_alignment_on_axis(benzene):
+    mol = benzene.copy()
+    directions = ['x', 'y', 'z',
+                  [1,2,3.0],
+                  [0,1,0],
+                  [0.1, 0.1, 0.1] * u.angstrom]
+
+    for i, dir in enumerate(directions):
+        bond = mdt.Bond(*random.sample(mol.atoms, 2))
+        center = (i % 2) == 0.0
+        bond.align(dir, centered=center)
+
+        if center:
+            np.testing.assert_allclose(bond.midpoint, np.zeros(3),
+                                       atol=1.e-12)
+            np.testing.assert_allclose(bond.a1.position.defunits_value(),
+                                       -bond.a2.position.defunits_value(),
+                                       atol=1e-10)
+        if isinstance(dir, str):
+            if dir == 'x':
+                d = np.array([1.0, 0, 0])
+            elif dir == 'y':
+                d = np.array([0.0, 1.0, 0.0])
+            elif dir == 'z':
+                d = np.array([0.0, 0.0, 1.0])
+            else:
+                raise WtfError()
+        else:
+            d = normalized(u.array(dir))
+
+        newvec = (bond.a2.position - bond.a1.position).normalized()
+        assert abs(1.0 - d.dot(newvec)) < 1e-10
+
+
+def test_align_two_bonds(benzene, h2):
+    h2 = h2.copy()
+    alignbond = list(h2.bonds)[0]
+    one_was_different = False
+
+    for targetbond in benzene.bonds:
+
+        # sanity checks before we start:
+        assert not np.allclose(alignbond.midpoint.defunits_value(),
+                               targetbond.midpoint.defunits_value())
+        vec1, vec2 = (normalized(b.a2.position - b.a1.position)
+                      for b in (alignbond, targetbond))
+        one_was_different = (one_was_different or vec1.dot(vec2) < 0.8)
+
+        alignbond.align(targetbond)
+
+        np.testing.assert_allclose(alignbond.midpoint, targetbond.midpoint)
+        vec1, vec2 = (normalized(b.a2.position - b.a1.position)
+                      for b in (alignbond, targetbond))
+        assert (1.0 - vec1.dot(vec2)) < 1e-8
+
+
+@pytest.mark.parametrize('fixturename', 'ligand3aid pdb3aid benzene small_molecule pdb1yu8'.split())
+def test_pmi_is_orthonormal(request, fixturename):
+    # test a bunch of molecules
+    mol = request.getfixturevalue(fixturename).copy()
+    pmi = geom.alignment.PrincipalMomentsOfInertia(mol)
+    for ivec in range(3):
+        assert abs(1.0 - mdt.mathutils.norm(pmi.evecs[ivec])) < 1e-12
+        for jvec in range(ivec+1, 3):
+            assert abs(pmi.evecs[ivec].dot(pmi.evecs[jvec])) < 1e-12
+
+
+@pytest.mark.parametrize('fixturename', 'ligand3aid pdb3aid benzene small_molecule pdb1yu8'.split())
+def test_pmi_translational_rotational_invariance(request, fixturename):
+    # currently only test the eigenvalues
+    mol = request.getfixturevalue(fixturename).copy()
+    pmi = geom.alignment.PrincipalMomentsOfInertia(mol)
+
+    _randomize_orientation(mol)
+    pmi2 = geom.alignment.PrincipalMomentsOfInertia(mol)
+    assert_almost_equal(pmi.moments, pmi2.moments)
+
+
+def _randomize_orientation(mol):
+    translation = 10.0*(np.random.rand(3)-0.5)*u.angstrom
+    mol.translate(translation)
+
+    axis = [random.uniform(-1.0, 1.0),
+            random.uniform(-1.0, 1.0),
+            random.uniform(0.4, 1.0)]  # make sure to rotate off of x-axis
+    mol.rotate(axis=axis, angle=random.randrange(15.0, 170.0) * u.degrees)
+
+
+@pytest.mark.screening
+def test_pmi_reorientation_on_linear_molecule():
+    # note that this will fail if the generated polymer is not perfectly linear
+    mol = mdt.from_smiles('C#CC#CC#C')
+    original_distmat = mol.calc_distance_array().defunits_value()
+
+    for i in range(5):
+        _randomize_orientation(mol)
+
+        # calculate PMI and reorient
+        pmi = geom.alignment.PrincipalMomentsOfInertia(mol)
+        pmi.reorient(mol)
+
+        # Check that everything lies along the z-axis
+        np.testing.assert_allclose(mol.positions[:,:2], 0.0, atol=1e-12)
+
+        # Check that distance matrix was unchanged under the transformation
+        newdistmat = mol.calc_distance_array()
+        np.testing.assert_allclose(newdistmat.defunits_value(),
+                                   original_distmat)
+
+
+def test_pmi_reorientation_on_benzene(benzene):
+    # note that this will fail if the generated polymer is not perfectly linear
+    mol = benzene.copy()
+    original_distmat = mol.calc_distance_array().defunits_value()
+
+    for i in range(5):
+        _randomize_orientation(mol)
+
+        # calculate PMI and reorient
+        pmi = geom.alignment.PrincipalMomentsOfInertia(mol)
+        pmi.reorient(mol)
+
+        # Check that molecule is _roughly_ in x-y plane
+        np.testing.assert_allclose(mol.positions[:,0].value_in(u.angstrom), 0.0,
+                                   atol=0.1)
+
+        # Check that distance matrix was unchanged under the transformation
+        newdistmat = mol.calc_distance_array()
+        np.testing.assert_allclose(newdistmat.defunits_value(),
+                                   original_distmat)
+
diff --git a/moldesign/_tests/test_ambertools_xface.py b/moldesign/_tests/test_ambertools_xface.py
index a5f0d91..3c5cc56 100644
--- a/moldesign/_tests/test_ambertools_xface.py
+++ b/moldesign/_tests/test_ambertools_xface.py
@@ -4,33 +4,11 @@
 from . import helpers
 from .molecule_fixtures import *
 
-registered_types = {}
 
-
-def typedfixture(*types, **kwargs):
-    """This is a decorator that lets us associate fixtures with one or more arbitrary types.
-    We'll later use this type to determine what tests to run on the result"""
-
-    def fixture_wrapper(func):
-        for t in types:
-            registered_types.setdefault(t, []).append(func.__name__)
-        return pytest.fixture(**kwargs)(func)
-
-    return fixture_wrapper
-
-
-# TODO: tests for parameterization error detection
-
-
-@pytest.fixture(scope='function')
-def mol_from_pdb():
-    mol = mdt.from_pdb('3aid')
-    return mdt.Molecule(mol.chains['A'].residues['ARQ401'])
-
-
-@pytest.fixture(scope='function')
-def mol_from_smiles():
-    return mdt.from_smiles('CC')
+@pytest.mark.parametrize('fixturename', molecule_standards['hasmodel'])
+def test_model_assigned(fixturename, request):
+    mol = request.getfixturevalue(fixturename)
+    assert mol.ff is not None
 
 
 @pytest.mark.parametrize('objkey',
@@ -43,6 +21,7 @@ def test_parameterization_from_formats(objkey, request):
     _test_succesful_parameterization(mol)
 
 
+@pytest.mark.screening
 def test_parameterize_multiple_identical_small_molecules():
     m1 = mdt.from_smiles('O')
     params = mdt.create_ff_parameters(m1, charges='am1-bcc')
@@ -59,8 +38,8 @@ def test_parameterize_multiple_identical_small_molecules():
 
 @pytest.mark.parametrize('chargemodel',
                          'esp gasteiger zero am1-bcc'.split())
-def test_charge_models(mol_from_smiles, chargemodel):
-    mol = mol_from_smiles
+def test_charge_models(ethylene, chargemodel):
+    mol = ethylene
     if chargemodel == 'esp':
         pytest.xfail("ESP not yet implemented")
     assert not mol.ff
@@ -77,11 +56,8 @@ def _test_succesful_parameterization(mol):
     assert 'forces' in mol.properties
 
 
-def test_1yu8_default_amber_fix_and_assignment(pdb1yu8):
-    mol = pdb1yu8
-    ff = mdt.forcefields.DefaultAmber()
-    newmol = ff.create_prepped_molecule(mol)
-    _test_succesful_parameterization(newmol)
+def test_1yu8_default_amber_fix_and_assignment(protein_default_amber_forcefield):
+    _test_succesful_parameterization(protein_default_amber_forcefield)
 
 
 def test_ff_assignment_doesnt_change_topology(pdb3aid):
@@ -115,43 +91,3 @@ def test_ff_assignment_doesnt_change_topology(pdb3aid):
         assert newr.chain.index == oldr.chain.index
         for atom in oldr:
             assert atom.name in newr
-
-
-
-@typedfixture('hasmodel')
-def parameterize_zeros(small_molecule):
-    return _param_small_mol(small_molecule, 'zero')
-
-
-@typedfixture('hasmodel')
-def parameterize_am1bcc(small_molecule):
-    return _param_small_mol(small_molecule, 'am1-bcc')
-
-
-@typedfixture('hasmodel')
-def gaff_model_gasteiger(small_molecule):
-    small_molecule.set_energy_model(mdt.models.GaffSmallMolecule, partial_charges='gasteiger')
-    small_molecule.energy_model.prep()
-    return small_molecule
-
-
-def _param_small_mol(small_molecule, chargemodel):
-    params = mdt.create_ff_parameters(small_molecule, charges=chargemodel, baseff='gaff2')
-    params.assign(small_molecule)
-    small_molecule.set_energy_model(mdt.models.ForceField)
-    return small_molecule
-
-
-@typedfixture('hasmodel')
-def protein_default_amber_forcefield(pdb1yu8):
-    mol = pdb1yu8
-    ff = mdt.forcefields.DefaultAmber()
-    newmol = ff.create_prepped_molecule(mol)
-    newmol.set_energy_model(mdt.models.ForceField)
-    return newmol
-
-
-@pytest.mark.parametrize('fixturename', registered_types['hasmodel'])
-def test_model_assigned(fixturename, request):
-    mol = request.getfixturevalue(fixturename)
-    assert mol.ff is not None
diff --git a/moldesign/_tests/test_atoms_and_bonds.py b/moldesign/_tests/test_atom_bond_computed_properties.py
similarity index 77%
rename from moldesign/_tests/test_atoms_and_bonds.py
rename to moldesign/_tests/test_atom_bond_computed_properties.py
index 4f2cd93..db538cb 100644
--- a/moldesign/_tests/test_atoms_and_bonds.py
+++ b/moldesign/_tests/test_atom_bond_computed_properties.py
@@ -4,8 +4,8 @@
 from moldesign import units as u
 
 from .test_ambertools_xface import protein_default_amber_forcefield, pdb1yu8
-from .molecule_fixtures import h2
-from .test_pyscf_xface import h2_rhfwfn
+from .molecule_fixtures import *
+from .test_qm_xfaces import h2_rhfwfn
 
 
 def test_forcefield_atom_term_access(protein_default_amber_forcefield):
@@ -15,13 +15,22 @@ def test_forcefield_atom_term_access(protein_default_amber_forcefield):
         assert atom.ff.ljsigma.dimensionality == u.angstrom.dimensionality
         assert atom.ff.partial_charge.dimensionality == u.q_e.dimensionality
 
+        assert atom.ff.pmdobj.idx == atom.index
+        assert atom.ff.pmdobj.element == atom.atnum
 
+
+@pytest.mark.screening
 def test_forcefield_bond_term_access(protein_default_amber_forcefield):
     mol = protein_default_amber_forcefield
     for bond in mol.bonds:
         assert bond.ff.equilibrium_length.dimensionality == u.angstrom.dimensionality
         assert bond.ff.force_constant.dimensionality == (u.kcalpermol/u.angstrom).dimensionality
 
+        pmdobj = bond.ff.pmdobj
+        pmdatoms = sorted((pmdobj.atom1, pmdobj.atom2), key=lambda x:x.idx)
+        assert (pmdatoms[0].idx, pmdatoms[1].idx) == (bond.a1.index, bond.a2.index)
+        assert (pmdatoms[0].element, pmdatoms[1].element) == (bond.a1.atnum, bond.a2.atnum)
+
 
 def test_atom_basis_function_returns_none_if_no_wfn(h2):
     for atom in h2.atoms:
@@ -45,6 +54,7 @@ def test_basis_function_atom_access(h2_rhfwfn):
         assert len(atom.basis_functions[0].primitives) == 3
 
 
+@pytest.mark.screening
 def test_atom_property_access_to_mulliken_charges(h2_rhfwfn):
     mol = h2_rhfwfn
     for atom in mol.atoms:
diff --git a/moldesign/_tests/test_atom_containers.py b/moldesign/_tests/test_atom_containers.py
index c1131da..a326499 100644
--- a/moldesign/_tests/test_atom_containers.py
+++ b/moldesign/_tests/test_atom_containers.py
@@ -11,6 +11,7 @@
 from . import helpers
 from .molecule_fixtures import pdb3aid, ethylene_waterbox_2na_2cl
 
+__PYTEST_MARK__ = 'internal'  # mark all tests in this module with this label (see ./conftest.py)
 
 registered_types = {}
 
@@ -177,6 +178,7 @@ def test_atoms_within(fixturename, request):
 
 
 @pytest.mark.parametrize('fixturename', ['atom', 'residue', 'atomlist'])
+@pytest.mark.screening
 def test_residues_within(fixturename, request):
     obj = request.getfixturevalue(fixturename)
 
@@ -223,6 +225,7 @@ def test_setlike_atomlist_methods(protein):
     assert (l1 + l2).unique() == protein.atoms[:15]
 
 
+@pytest.mark.screening
 def test_get_atoms(protein):
     protein_atoms = set(protein.get_atoms('protein'))
     water_atoms = set(protein.get_atoms('water'))
diff --git a/moldesign/_tests/test_biopython_xface.py b/moldesign/_tests/test_biopython_xface.py
index 4734386..829d4b3 100644
--- a/moldesign/_tests/test_biopython_xface.py
+++ b/moldesign/_tests/test_biopython_xface.py
@@ -14,6 +14,7 @@ def biopy_3aid():
     return structure
 
 
+@pytest.mark.screening
 def test_biopy_to_mdt(biopy_3aid, pdb3aid):
     mol = mdt.interfaces.biopython_to_mol(biopy_3aid)
     assert mol.num_atoms == pdb3aid.num_atoms
diff --git a/moldesign/_tests/test_cli.py b/moldesign/_tests/test_cli.py
index 6c38dcb..ad20c0f 100644
--- a/moldesign/_tests/test_cli.py
+++ b/moldesign/_tests/test_cli.py
@@ -5,6 +5,9 @@
 from moldesign.external import pathlib
 
 
+__PYTEST_MARK__ = 'io'
+
+
 @pytest.fixture
 def example_path(tmpdir):
     path = pathlib.Path(str(tmpdir))
@@ -14,6 +17,7 @@ def example_path(tmpdir):
     return path
 
 
+@pytest.mark.screening
 def test_exampled_copied(example_path):
     path = example_path
     assert (path / 'moldesign-examples').is_dir()
diff --git a/moldesign/_tests/test_constraints.py b/moldesign/_tests/test_constraints.py
index ba85dca..032aa5a 100644
--- a/moldesign/_tests/test_constraints.py
+++ b/moldesign/_tests/test_constraints.py
@@ -6,7 +6,7 @@
 
 import moldesign as mdt
 from moldesign import units as u
-
+from .molecule_fixtures import *
 from . import helpers
 
 registered_types = {}
@@ -106,6 +106,7 @@ def angle_constraint_unsatisfied(atom_coordinate_constraint_satisfied):
     return mol, c
 
 
+@pytest.mark.screening
 def test_distance_constraint(distance_constraint_satisfied):
     mol, c = distance_constraint_satisfied
 
@@ -132,7 +133,7 @@ def test_constraint_gradient(objkey, request):
                                atol=5.0*helpers.DEFSTEP.defunits_value())
 
 
-
+@pytest.mark.screening
 def test_dihedral_constraint_errors(four_particle_45_twist):
     mol = four_particle_45_twist
     constraint = mol.constrain_dihedral(*mol.atoms)
@@ -150,7 +151,6 @@ def test_dihedral_constraint_errors(four_particle_45_twist):
     assert not constraint.satisfied()
 
 
-
 def test_dihedral_constraint_errors_at_0(four_particle_45_twist):
     mol = four_particle_45_twist
     mol.atoms[3].position = [0.1, 0.0, 0.5] * u.angstrom
@@ -163,3 +163,29 @@ def test_dihedral_constraint_errors_at_0(four_particle_45_twist):
         constraint.value = angle
         np.testing.assert_allclose(constraint.error().value_in(u.degrees), -angle.magnitude)
 
+
+def test_cannot_add_duplicate_constraints(parameterize_zeros):
+    mol = parameterize_zeros
+    mol.constrain_distance(*mol.atoms[:2])
+    mol.constrain_angle(*mol.atoms[:3])
+    mol.constrain_dihedral(*mol.atoms[:4])
+    mol.constrain_atom(mol.atoms[0])
+    mol.constrain_hbonds()
+
+    # Failure on adding duplicates
+    with pytest.raises(KeyError):
+        mol.constrain_distance(*mol.atoms[:2])
+    with pytest.raises(KeyError):
+        mol.constrain_angle(*mol.atoms[:3])
+    with pytest.raises(KeyError):
+        mol.constrain_dihedral(*mol.atoms[:4])
+    with pytest.raises(KeyError):
+        mol.constrain_atom(mol.atoms[0])
+    with pytest.raises(KeyError):
+        mol.constrain_hbonds()
+
+    # These should be ok
+    mol.constrain_distance(*mol.atoms[1:3])
+    mol.constrain_angle(*mol.atoms[1:4])
+    mol.constrain_dihedral(*mol.atoms[1:5])
+    mol.constrain_atom(mol.atoms[1])
diff --git a/moldesign/_tests/test_copies.py b/moldesign/_tests/test_copies.py
index 8b4b085..a71ef1d 100644
--- a/moldesign/_tests/test_copies.py
+++ b/moldesign/_tests/test_copies.py
@@ -9,6 +9,9 @@
 from .object_fixtures import *
 
 
+__PYTEST_MARK__ = 'internal'  # mark all tests in this module with this label (see ./conftest.py)
+
+
 def test_carbon_copy(carbon_copy, carbon_atom):
     atom = carbon_copy
     assert atom.symbol == carbon_atom.symbol
@@ -16,6 +19,7 @@ def test_carbon_copy(carbon_copy, carbon_atom):
     assert atom.bond_graph == {}
 
 
+@pytest.mark.screening
 def test_copy_breaks_link(h2):
     h2copy = mdt.Molecule(h2)
     h2.atoms[0].y = 4.0 * u.bohr
@@ -31,7 +35,7 @@ def test_copy_breaks_link(h2):
     assert h2.atoms[1].px == 0.0 * u.default.momentum
 
 
-def test_h2_harmonic_copy_loses_simulation(h2_harmonic_copy, h2_harmonic):
+def test_h2_harmonic_copy(h2_harmonic_copy, h2_harmonic):
     mol = h2_harmonic_copy
     assert mol.energy_model is mol.integrator is None
     for name in 'num_atoms num_residues positions momenta'.split():
@@ -44,6 +48,7 @@ def test_h2_harmonic_copy_loses_simulation(h2_harmonic_copy, h2_harmonic):
     assert mol.atoms[1].bond_graph[mol.atoms[0]] == 1
 
 
+@pytest.mark.screening
 def test_copying_doesnt_corrupt_original_h2_harmonic(h2_harmonic):
     mol = h2_harmonic
     integ = mol.integrator
@@ -161,3 +166,45 @@ def test_chain_rename(pdb3aid):
     assert newmol.chains[0].name == 'A'
     assert newmol.chains[1].name == 'B'
 
+
+@pytest.mark.parametrize('molkey', ["create_parameterize_am1bcc",
+                                    "create_protein_default_amber_forcefield"])
+def test_forcefield_copied_with_molecule(molkey, request):
+    mol = request.getfixturevalue(molkey)
+    m2 = mol.copy()
+
+    assert isinstance(m2.ff, mol.ff.__class__)
+    assert isinstance(m2.ff.parmed_obj, mol.ff.parmed_obj.__class__)
+    assert m2.ff.parmed_obj is not mol.ff.parmed_obj
+
+    p1 = m2.ff.parmed_obj
+    p2 = m2.ff.parmed_obj
+    assert m2.ff.parmed_obj.LJ_depth == mol.ff.parmed_obj.LJ_depth
+    assert p1.bond_types == p2.bond_types
+    assert p1.angle_types == p2.angle_types
+    assert p1.dihedral_types == p2.dihedral_types
+    assert p1.improper_types == p2.improper_types
+
+
+def test_constraints_copied_with_molecule(parameterize_zeros):
+    mol = parameterize_zeros
+
+    mol.constrain_distance(*mol.atoms[:2])
+    mol.constrain_angle(*mol.atoms[:3])
+    mol.constrain_dihedral(*mol.atoms[:4])
+    mol.constrain_atom(mol.atoms[0])
+    mol.constrain_hbonds()
+
+    mcpy = mol.copy()
+    assert isinstance(mcpy.constraints, mol.constraints.__class__)
+    assert mcpy.constraints[0].desc == 'distance'
+    assert mcpy.constraints[1].desc == 'angle'
+    assert mcpy.constraints[2].desc == 'dihedral'
+    assert mcpy.constraints[3].desc == 'position'
+    assert mcpy.constraints[4].desc == 'hbonds'
+
+    for constraint in mcpy.constraints:
+        assert constraint.mol is mcpy
+        if constraint.desc != 'hbonds':
+            for atom in constraint.atoms:
+                assert atom.molecule is mcpy
diff --git a/moldesign/_tests/test_dna_primary_structure.py b/moldesign/_tests/test_dna_primary_structure.py
index beaabab..d1a4245 100644
--- a/moldesign/_tests/test_dna_primary_structure.py
+++ b/moldesign/_tests/test_dna_primary_structure.py
@@ -7,6 +7,9 @@
 from moldesign import units as u
 
 
+__PYTEST_MARK__ = 'internal'  # mark all tests in this module with this label (see ./conftest.py)
+
+
 fixture_types = {}
 
 
@@ -34,6 +37,7 @@ def test_dna_chain_properties(fixture, request):
 
 
 @pytest.mark.parametrize('fixture', fixture_types['dna'])
+@pytest.mark.screening
 def test_dna_residue_iteration(fixture, request):
     mol = request.getfixturevalue(fixture)
 
diff --git a/moldesign/_tests/test_gaussian_math.py b/moldesign/_tests/test_gaussian_math.py
index 1dafc60..77bb9e5 100644
--- a/moldesign/_tests/test_gaussian_math.py
+++ b/moldesign/_tests/test_gaussian_math.py
@@ -58,6 +58,7 @@ def cart_10d_gaussian():
 
 
 @pytest.mark.parametrize('objkey', registered_types['gaussian'])
+@pytest.mark.screening
 def test_gaussian_integral_and_dimensionality(objkey, request):
     g = request.getfuncargvalue(objkey)
     assert g.ndims == len(g.center)
@@ -85,6 +86,7 @@ def test_gaussian_function_values(objkey, request):
 
 @pytest.mark.parametrize('objkey',
                          registered_types['gaussian'] + registered_types['cartesiangaussian'])
+@pytest.mark.screening
 def test_vectorized_gaussian_function_evaluations(objkey, request):
     g = request.getfuncargvalue(objkey)
 
diff --git a/moldesign/_tests/test_geometry.py b/moldesign/_tests/test_geometry.py
index 714cfca..9c7bf7c 100644
--- a/moldesign/_tests/test_geometry.py
+++ b/moldesign/_tests/test_geometry.py
@@ -14,6 +14,10 @@
 
 registered_types = {}
 
+
+__PYTEST_MARK__ = 'internal'  # mark all tests in this module with this label (see ./conftest.py)
+
+
 # TODO: automated method testing based on its metadata - i.e. test to make sure parameters are
 #       honored, test that it calcultes what it says it does, test that properties have the right
 #       units and array shapes, etc.
@@ -41,6 +45,7 @@ def _apply_random_offsets(mol, idim):
     mol.positions[:, idim] += (random.random()-0.5)*100.0*u.angstrom
 
 
+
 @typedfixture('atomcontainer', scope='function')
 def three_particle_right_angle():
     mol = _make_mol_with_n_hydrogens(3)
@@ -69,7 +74,6 @@ def four_particle_45_twist():
 
     return mol
 
-
 ########################
 # Dihedrals            #
 ########################
@@ -98,6 +102,7 @@ def test_set_dihedral(four_particle_45_twist):
                                    decimal=8)
 
 
+@pytest.mark.screening
 def test_set_dihedral_sign_convention(four_particle_45_twist):
     mol = four_particle_45_twist
     mdt.set_dihedral(mol.atoms[0], mol.atoms[1], mol.atoms[2], mol.atoms[3], -23.0 * u.degrees)
@@ -135,6 +140,7 @@ def test_dihedral_sign_convention(four_particle_45_twist):
 
 # TODO: test behavior at discontinuities (180, -180)
 
+@pytest.mark.screening
 def test_dihedral_gradient(four_particle_45_twist):
     mol = four_particle_45_twist
 
@@ -169,6 +175,7 @@ def test_angle_measure(three_particle_right_angle):
                                    decimal=8)
 
 
+@pytest.mark.screening
 def test_angle_gradient(three_particle_right_angle):
     mol = three_particle_right_angle
 
diff --git a/moldesign/_tests/test_imports.py b/moldesign/_tests/test_imports.py
index 77082d8..636c58b 100644
--- a/moldesign/_tests/test_imports.py
+++ b/moldesign/_tests/test_imports.py
@@ -2,6 +2,9 @@
 import sys
 
 
+__PYTEST_MARK__ = 'internal'  # mark all tests in this module with this label (see ./conftest.py)
+
+
 @pytest.mark.tryfirst
 def test_lazy_imports():
     import moldesign
diff --git a/moldesign/_tests/test_io.py b/moldesign/_tests/test_io.py
index 2279eb0..e463aba 100644
--- a/moldesign/_tests/test_io.py
+++ b/moldesign/_tests/test_io.py
@@ -19,10 +19,13 @@
 mdt.compute.config.engine_type = 'docker'
 from moldesign import units as u
 
-from .helpers import get_data_path, INTERNET_ON, native_str_buffer
+from .helpers import get_data_path, native_str_buffer, requires_internet_connection
 from .object_fixtures import h2_trajectory, h2_harmonic, h2
 
 
+__PYTEST_MARK__ = 'io'
+
+
 @pytest.fixture
 def bipyridine_sdf():
     return mdt.read(get_data_path('bipyridine.sdf'))
@@ -42,6 +45,7 @@ def bipyridine_mol2():
 def bipyridine_iupac():
     return mdt.from_name('bipyridine')
 
+
 @pytest.fixture
 def bipyridine_inchi():
     return mdt.from_inchi('InChI=1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H')
@@ -59,6 +63,7 @@ def bipyridine_smiles():
 
 
 @pytest.mark.parametrize('key', 'iupac smiles inchi xyz sdf'.split())
+@pytest.mark.screening
 def test_auto_unique_atom_names(key, request):
     mol = request.getfixturevalue('bipyridine_'+key)
 
@@ -72,7 +77,27 @@ def test_atom_names_preserved_from_input_file_mol2(bipyridine_mol2):
         assert atom.name == atom.symbol + str(atom.index)
 
 
+@pytest.fixture
+def propane_pdb():
+    return mdt.read(get_data_path('propane.pdb'))
+
+
+def test_pdb_with_missing_chains(propane_pdb):
+    """ In response to an observed bug where various conversions would fail with a PDB file
+    that's missing chain data
+    """
+    mol = propane_pdb
+
+    if not mdt.interfaces.openbabel.force_remote:
+        pbmol = mdt.interfaces.mol_to_pybel(mol)
+        assert len(pbmol.atoms) == mol.num_atoms
+
+    pmedmol = mdt.interfaces.mol_to_parmed(mol)
+    assert len(pmedmol.atoms) == mol.num_atoms
+
+
 @pytest.mark.parametrize('key', 'mol2 xyz sdf iupac smiles inchi'.split())
+@pytest.mark.screening
 def test_read_bipyridine_from_format(key, request):
     mol = request.getfixturevalue('bipyridine_'+key)
 
@@ -152,7 +177,7 @@ def mmcif_1kbu():
     return mdt.read(get_data_path('1KBU.cif.bz2'))
 
 
-@pytest.mark.skipif(not INTERNET_ON, reason='This test requires an internet connection')
+@requires_internet_connection
 def test_from_pdb_pdb_format():
     mol = mdt.from_pdb('3aid')
     assert mol.metadata.pdbid == '3aid'
@@ -160,7 +185,7 @@ def test_from_pdb_pdb_format():
     assert mol.num_atoms == 1912
 
 
-@pytest.mark.skipif(not INTERNET_ON, reason='This test requires an internet connection')
+@requires_internet_connection
 def test_from_pdb_mmcif_format():
     mol = mdt.from_pdb('3aid', usecif=True)
     assert mol.metadata.pdbid == '3aid'
@@ -169,6 +194,15 @@ def test_from_pdb_mmcif_format():
     assert mol.num_atoms == 1912
 
 
+@requires_internet_connection
+@pytest.mark.skip("Takes over 10 minutes right now ...")
+def test_mmcif_fallback_if_no_pdb_file():
+    mol = mdt.from_pdb('4V5X')
+    assert mol.metadata.pdbid.lower() == '4v5x'
+    assert mol.metadata.sourceformat == 'mmcif'
+    assert mol.metadata.sourceurl.split('.')[-1] == 'cif'
+
+
 @pytest.mark.parametrize('key', 'pdb mmcif sequence'.split())
 def test_read_dna_from_format(key, request):
     if key == 'mmcif':
@@ -203,6 +237,7 @@ def test_read_from_buffer():
 
 
 @pytest.mark.parametrize('key', 'mmcif pdb'.split())
+@pytest.mark.screening
 def test_1kbu_assembly_data(key, request):
     mol = request.getfixturevalue('%s_1kbu' % key)
 
diff --git a/moldesign/_tests/test_mathutils.py b/moldesign/_tests/test_mathutils.py
new file mode 100644
index 0000000..de63195
--- /dev/null
+++ b/moldesign/_tests/test_mathutils.py
@@ -0,0 +1,110 @@
+import pytest
+
+import numpy as np
+
+from moldesign import mathutils
+from moldesign import units as u
+from . import helpers
+
+
+__PYTEST_MARK__ = 'internal'
+
+CONSTRUCTORS = []
+IDS = []
+
+
+# Couldn't figure out a way to do this with fixtures ...
+def constructor(f):
+    def wrapper():
+        arr, norm = f()
+        return arr * 3.0 * u.nm, norm * 3.0 * u.nm
+    wrapper.__name__ = f.__name__ + '_quantity'
+    CONSTRUCTORS.append(f)
+    IDS.append(f.__name__)
+    CONSTRUCTORS.append(wrapper)
+    IDS.append(wrapper.__name__)
+    return wrapper
+
+
+@constructor
+def zeros():
+    return np.zeros(3), 0.0
+
+
+@constructor
+def ones():
+    return np.ones(3), np.sqrt(3)
+
+
+@constructor
+def y_unit_vector():
+    v = np.zeros(3)
+    v[1] = 1.0
+    return v, 1.0
+
+
+@constructor
+def list_of_vectors():
+    return np.array(TESTARRAY), np.array(TESTARRAY_NORMS)
+
+
+@pytest.mark.parametrize('setupfn', CONSTRUCTORS, ids=IDS)
+def test_norm(setupfn):
+    arr, expected_norm = setupfn()
+    n = mathutils.norm(arr)
+    helpers.assert_almost_equal(n, expected_norm)
+
+
+@pytest.mark.parametrize('setupfn', CONSTRUCTORS, ids=IDS)
+def test_normalized(setupfn):
+    arr, expected_norm = setupfn()
+    vectorized = len(arr.shape) > 1
+    normed = mathutils.normalized(arr)
+    if not vectorized:
+        arr, expected_norm, normed = [arr], [expected_norm], [normed]
+    for v, n, unitvec in zip(arr, expected_norm, normed):
+        if n != 0:
+            helpers.assert_almost_equal(unitvec, v/n)
+
+
+@pytest.mark.parametrize('setupfn', CONSTRUCTORS, ids=IDS)
+@pytest.mark.screening
+def test_perpendicular(setupfn):
+    arr, expected_norm = setupfn()
+    vectorized = len(arr.shape) > 1
+
+    normvecs = mathutils.normalized(arr)
+    perpvecs = mathutils.perpendicular(arr)
+    assert isinstance(perpvecs, np.ndarray)
+    assert not hasattr(perpvecs, 'units')
+
+    # test that vectors are indeed perpendicular
+    if vectorized:
+        assert (np.abs((normvecs * perpvecs).sum(axis=1)) < 1e-12).all()
+    else:
+        assert abs(perpvecs.dot(normvecs)) < 1e-12
+
+    # test that they are unit vectors (or 0 if the input vector is zero)
+    if not vectorized:
+        arr = [arr]
+        perpvecs = [perpvecs]
+        expected_norm = [expected_norm]
+
+    for i, (vec, perpvec) in enumerate(zip(arr, perpvecs)):
+        if expected_norm[i] == 0.0:
+            assert mathutils.norm(perpvec) < 1e-12
+        else:
+            assert np.abs(1.0 - mathutils.norm(perpvec)) < 1e-12
+
+
+TESTARRAY = [[1.0,  0.0,  0.0],
+             [0.0,  1.0,  0.0],
+             [0.0,  0.0,  1.0],
+             [0.0,  0.0,  0.0],
+             [1.0,  -1.0,  1.0],
+             [2.0,  2.0,  2.0],
+             [0.57735027,  0.57735027,  -0.57735027],
+             [0.70710678,  0.70710678,  0.],
+             [0.0,  -1.0,  1.0]]
+
+TESTARRAY_NORMS = [1.0, 1.0, 1.0, 0.0, np.sqrt(3), np.sqrt(12.0), 1.0, 1.0, np.sqrt(2)]
diff --git a/moldesign/_tests/test_minimizers.py b/moldesign/_tests/test_minimizers.py
index 7f49742..2977c44 100644
--- a/moldesign/_tests/test_minimizers.py
+++ b/moldesign/_tests/test_minimizers.py
@@ -69,7 +69,8 @@ def test_extreme_forces_with_smart_minimizer(scrambled):
 
 
 @pytest.mark.skipif(mdt.models.OpenBabelPotential._CALLS_MDT_IN_DOCKER,
-                    reason='Redundant with regular test')
+                    reason='Redundant with regular test in this environment')
+@pytest.mark.screening
 def test_remote_with_smart_minimizer(scrambled):
     mol, e0, p0 = scrambled
 
@@ -80,7 +81,7 @@ def test_remote_with_smart_minimizer(scrambled):
 
 
 @pytest.mark.skipif(mdt.models.OpenBabelPotential._CALLS_MDT_IN_DOCKER,
-                    reason='Redundant with regular test')
+                    reason='Redundant with regular test in this environment')
 def test_remote_with_smart_minimizer_async(scrambled):
     mol, e0, p0 = scrambled
     job = mdt.min.minimize(mol, nsteps=500, remote=True, wait=False)
@@ -94,7 +95,7 @@ def test_remote_with_smart_minimizer_async(scrambled):
 
 
 @pytest.mark.skipif(mdt.models.OpenBabelPotential._CALLS_MDT_IN_DOCKER,
-                    reason='Redundant with regular test')
+                    reason='Redundant with regular test in this environment')
 def test_remote_minimization_automatic_if_openbabel_not_installed(scrambled):
     mol, e0, p0 = scrambled
 
@@ -122,7 +123,7 @@ def test_constrained_distance_minimization(minkey):
     e0 = mol.calculate_potential_energy()
     p0 = mol.positions.copy()
 
-    constraint = mol.constrain_distance(mol.atoms[0], mol.atoms[1])
+    mol.constrain_distance(mol.atoms[0], mol.atoms[1])
 
     if minkey == 'bfgs':  # BFGS expected to fail here
         with pytest.raises(mdt.exceptions.NotSupportedError):
@@ -132,11 +133,10 @@ def test_constrained_distance_minimization(minkey):
     traj = minimizer(mol)
 
     assert_something_resembling_minimization_happened(p0, e0, traj, mol)
-    assert abs(constraint.error()) < 1e-4 * u.angstrom
-
 
 
 @pytest.mark.parametrize('minkey',(MINIMIZERS.keys()))
+@pytest.mark.screening
 def test_constrained_dihedral_minimization(minkey):
     minimizer = MINIMIZERS[minkey]
     mol = mdt.from_smiles('C=C')
diff --git a/moldesign/_tests/test_molecules.py b/moldesign/_tests/test_molecules.py
index 3f37e5e..aab2eb0 100644
--- a/moldesign/_tests/test_molecules.py
+++ b/moldesign/_tests/test_molecules.py
@@ -9,7 +9,10 @@
 
 from .object_fixtures import *
 from .test_ambertools_xface import protein_default_amber_forcefield
-from .test_pyscf_xface import h2_rhfwfn
+from .test_qm_xfaces import h2_rhfwfn
+
+
+__PYTEST_MARK__ = 'internal'  # mark all tests in this module with this label (see ./conftest.py)
 
 
 def test_h2_protected_atom_arrays(h2):
@@ -45,6 +48,15 @@ def test_h2_array_link(h2):
     assert h2.atoms[1].py == 3.0*u.default.momentum
 
 
+def test_h2_set_coord_slices(h2):
+    mol = h2.copy()
+    mol.positions[:] = np.zeros((2,3)) * u.angstrom
+    assert (mol.positions == np.zeros((2,3)) * u.angstrom).all()
+    mol.momenta[0:2,1:3] = np.ones((2,2)) * u.default.momentum
+    assert (mol.momenta[0:2, 1:3] == np.ones((2,2)) * u.default.momentum).all()
+
+
+@pytest.mark.screening
 def test_h2_harmonic_oscillator(h2_harmonic):
     mol = h2_harmonic
     atoms = h2_harmonic.atoms
@@ -92,6 +104,7 @@ def h2_properties_raises_not_calculated_yet(h2_harmonic):
         h2_harmonic.properties.potential_energy
 
 
+@pytest.mark.screening
 def test_h2_calculation_caching(h2_harmonic):
     h2 = h2_harmonic
     h2.properties = mdt.MolecularProperties(h2)
@@ -116,6 +129,7 @@ def test_h2_traj_energies(h2_trajectory):
 
 
 @pytest.mark.parametrize('molkey', registered_types['molecule'])
+@pytest.mark.screening
 def test_molecule_atom_hierarchy(molkey, request):
     mol = request.getfixturevalue(molkey)
     all_residues = set(mol.residues)
diff --git a/moldesign/_tests/test_objects.py b/moldesign/_tests/test_objects.py
index b48bfa5..be704ba 100644
--- a/moldesign/_tests/test_objects.py
+++ b/moldesign/_tests/test_objects.py
@@ -1,9 +1,10 @@
-import pytest
-
 from moldesign.utils import Alias
 from .object_fixtures import *
 
 
+__PYTEST_MARK__ = 'internal'  # mark all tests in this module with this label (see ./conftest.py)
+
+
 class ComposedClass(object):
     delegated = Alias('s.lower')
 
@@ -50,6 +51,7 @@ def test_dotdict_copy(dotdict):
     assert 'a' in dotdict
 
 
+@pytest.mark.screening
 def test_dotdict_removals(dotdict):
     dd = dotdict.copy()
     assert dd.pop('_a-a-a', None) is None
@@ -106,3 +108,18 @@ def test_dotdict_preserves_ordering(dotdict):
     assert list(dotdict.keys()) == list(TESTDICT.keys())
     assert list(dotdict.values()) == list(TESTDICT.values())
     assert list(dotdict.items()) == list(TESTDICT.items())
+
+
+@pytest.mark.screening
+def test_eigenspace_with_ndarray_identity_permutation():
+    from moldesign.mathutils import Eigenspace
+
+    evals = np.arange(3)
+    evecs = np.array([[0,1,0],
+                      [1,0,0],
+                      [0,0,1]],
+                     dtype='float')
+    espace = Eigenspace(evals, evecs)
+
+    assert (espace.transform([1,0,0]) == [0,1.0, 0.0]).all()
+    assert (espace.transform(np.identity(3)) == espace.evecs).all()
diff --git a/moldesign/_tests/test_openbabel_xface.py b/moldesign/_tests/test_openbabel_xface.py
index dca2ad8..ddd9d42 100644
--- a/moldesign/_tests/test_openbabel_xface.py
+++ b/moldesign/_tests/test_openbabel_xface.py
@@ -2,7 +2,7 @@
 
 import moldesign as mdt
 
-from .molecule_fixtures import small_molecule
+from .molecule_fixtures import *
 
 
 registered_types = {}
@@ -47,6 +47,7 @@ def openbabel_uff(small_molecule):
 
 
 @pytest.mark.parametrize('fixture', registered_types['hasmodel'])
+@pytest.mark.screening
 def test_ob_energy_models(request, fixture):
     mol = request.getfixturevalue(fixture)
     assert mol.energy_model is not None
diff --git a/moldesign/_tests/test_openmm_xface.py b/moldesign/_tests/test_openmm_xface.py
index 108bffb..a67f76b 100644
--- a/moldesign/_tests/test_openmm_xface.py
+++ b/moldesign/_tests/test_openmm_xface.py
@@ -1,36 +1,76 @@
 import random
+from itertools import product
 
 import pytest
+import numpy as np
 
 import moldesign as mdt
 from moldesign import units as u
+from moldesign.interfaces.openmm import force_remote as missing_openmm
 
 from . import helpers
-from .molecule_fixtures import (pdb1yu8, small_molecule)
-from .test_openbabel_xface import registered_types as obtypes
-from .test_ambertools_xface import registered_types as ambtypes
-from .test_ambertools_xface import (gaff_model_gasteiger, protein_default_amber_forcefield,
-                                    parameterize_am1bcc, parameterize_zeros,
-                                    protein_default_amber_forcefield)
+from .molecule_fixtures import *
 
-registered_types = {}
-registered_types.update(obtypes)
-registered_types.update(ambtypes)
+# TODO: remove constraints from dynamics parameters - they should only live in the constraints array
 
+TESTSYTEMS = ['small_mol', 'protein', 'protein_custom_constraints', 'protein_freeze_hbonds']
+INTEGRATORS = ['verlet', 'langevin']
 
-def typedfixture(*types, **kwargs):
-    """This is a decorator that lets us associate fixtures with one or more arbitrary types.
-    We'll later use this type to determine what tests to run on the result"""
 
-    def fixture_wrapper(func):
-        for t in types:
-            registered_types.setdefault(t, []).append(func.__name__)
-        return pytest.fixture(**kwargs)(func)
+@pytest.fixture
+def protein(protein_default_amber_forcefield):
+    mol = protein_default_amber_forcefield
+    mol.energy_model.params.compute_platform = 'cpu'
+    mol.energy_model.params.num_cpus = 1
+    mol.minimize(force_tolerance=0.5*u.eV/u.angstrom)  # perform a very partial minimization
+    return mol
 
-    return fixture_wrapper
 
+@pytest.fixture
+def small_mol(gaff_model_gasteiger):
+    mol = gaff_model_gasteiger
+    mol.energy_model.params.compute_platform = 'cpu'
+    mol.energy_model.params.num_cpus = 1
+    mol.minimize(force_tolerance=0.5*u.eV/u.angstrom)  # perform a very partial minimization
+    return mol
 
-@pytest.mark.parametrize('objkey', registered_types['hasmodel'])
+
+@pytest.fixture
+def protein_custom_constraints(protein):
+    # constrains distance between first and last c-alpha carbons plus position of c-alpha in PHE58
+    mol = protein
+    mol.constrain_distance(mol.chains['X'].n_terminal['CA'],
+                           mol.chains['X'].c_terminal['CA'])
+    mol.constrain_atom(mol.chains['X'].residues['PHE58']['CA'])
+    return mol
+
+
+@pytest.fixture
+def protein_freeze_hbonds(protein):
+    # constrains distance between first and last c-alpha carbons plus position of c-alpha in PHE58
+    mol = protein
+    mol.constrain_hbonds()
+    return mol
+
+
+INTEGRATOR_PARAMS = dict(timestep=1.0 * u.fs,
+                         constrain_hbonds=False,
+                         constrain_water=False)
+
+
+@pytest.fixture
+def langevin():
+    return mdt.integrators.OpenMMLangevin(frame_interval=500,
+                                          **INTEGRATOR_PARAMS)
+
+
+@pytest.fixture
+def verlet():
+    return mdt.integrators.OpenMMVerlet(frame_interval=250*u.fs,
+                                        **INTEGRATOR_PARAMS)
+
+
+@pytest.mark.parametrize('objkey', TESTSYTEMS)
 def test_forces_and_energy_were_calculated(objkey, request):
     mol = request.getfixturevalue(objkey)
     energy = mol.calculate_potential_energy()
@@ -41,7 +81,7 @@ def test_forces_and_energy_were_calculated(objkey, request):
 @pytest.mark.skipif(mdt.interfaces.openmm.force_remote,
                     reason="Numerical derivatives need to be parallelized, "
                            "otherwise this takes too long")
-@pytest.mark.parametrize('objkey', registered_types['hasmodel'])
+@pytest.mark.parametrize('objkey', TESTSYTEMS)
 def test_analytical_vs_numerical_forces(objkey, request):
     mol = request.getfixturevalue(objkey)
 
@@ -59,34 +99,133 @@ def test_analytical_vs_numerical_forces(objkey, request):
     assert (anagrad-numgrad).norm()/(3.0*len(atoms)) <= 5.0e-4 * u.eV / u.angstrom
 
 
-@pytest.mark.parametrize('objkey', registered_types['hasmodel'])
+@pytest.mark.parametrize('objkey', TESTSYTEMS)
 def test_minimization_reduces_energy(objkey, request):
     mol = request.getfixturevalue(objkey)
+    mol.positions += 0.01 * u.angstrom * np.random.rand(mol.num_atoms, 3)
     p0 = mol.positions.copy()
     e0 = mol.calculate_potential_energy()
     traj = mol.minimize()
+    if mol.constraints:
+        pytest.xfail("This will fail until we replace minimizer with a CustomIntegrator")
     helpers.assert_something_resembling_minimization_happened(p0, e0, traj, mol)
 
 
-@pytest.mark.parametrize('objkey', registered_types['hasmodel'])
-def test_openmm_langevin_integrator(objkey, request):
-    mol = request.getfixturevalue(objkey)
-    mol.set_integrator(mdt.integrators.OpenMMLangevin, temperature=300.0*u.kelvin)
-    traj = mol.run(10.0 * u.ps)
-    assert mol.time >= 4.99 * u.ps
-    # small molecules have a big range
-    assert 100 * u.kelvin <= traj.kinetic_temperature[-1] <= 500 * u.kelvin
+@pytest.mark.parametrize('systemkey,integratorkey', product(TESTSYTEMS, INTEGRATORS))
+def test_openmm_dynamics(systemkey, integratorkey, request):
+    mol = request.getfixturevalue(systemkey)
+    mol.set_integrator(request.getfixturevalue(integratorkey))
 
+    mol.integrator.prep()
+    if not missing_openmm:
+        assert mol.integrator.sim.system is mol.energy_model.sim.system
 
-@pytest.mark.parametrize('objkey', registered_types['hasmodel'])
-def test_openmm_verlet_integrator(objkey, request):
-    mol = request.getfixturevalue(objkey)
-    mol.set_integrator(mdt.integrators.OpenMMVerlet, timestep=1.0*u.fs)
-    mol.minimize()
-    traj = mol.run(5.0 * u.ps)
+    initially_satisfied_constraints = all(c.satisfied() for c in mol.constraints)
+
+    p0 = mol.positions.copy()
+    t0 = mol.time
+    traj = mol.run(2.0 * u.ps)
+
+    # Basic dynamics and constraint sanity checks:
+    helpers.assert_something_resembling_dynamics_happened(traj, mol, p0, t0, 2.0*u.ps)
+
+    if 'temperature' in mol.integrator.params:
+        temp = mol.integrator.params.temperature
+        if mol.num_atoms > 50:
+            assert (temp / 2.0 <= traj.kinetic_temperature[-1] <= 500 * u.kelvin)
+        else:  # small molecules have a big range, just a very loose sanity check here
+            assert mol.kinetic_temperature > temp / 10.0
+
+    else:  # Assume constant energy dynamics (may need to check explicitly in future)
+        energy = traj.potential_energy+traj.kinetic_energy
+
+        if initially_satisfied_constraints:
+            compareframe = 0
+        else:
+            compareframe = 1
+        assert abs(energy[compareframe]-energy[-1]) <= 0.01*mol.num_atoms*u.kcalpermol
+
+
+def test_cleared_constraints_are_no_longer_applied(protein_custom_constraints, langevin):
+    mol = protein_custom_constraints
+
+    langevin.frame_interval = 500
+
+    t0 = mol.time
+    p0 = mol.positions.copy()
+    mol.set_integrator(langevin)
+    traj = mol.run(2.0 * u.ps)
+
+    helpers.assert_something_resembling_dynamics_happened(traj, mol, p0, t0, 2*u.ps)
 
-    # very rough energy conservation test
-    energy = traj.potential_energy + traj.kinetic_energy
-    assert abs(energy[0] - energy[-1]) <= 0.01 * mol.num_atoms * u.kcalpermol
+    for constraint in mol.constraints:
+        assert constraint.satisfied()
+
+    oldconstraints = mol.constraints[:]
+
+    assert len(mol.constraints) > 0
+    mol.clear_constraints()
+    assert len(mol.constraints) == 0
+
+    t1 = mol.time
+    p1 = mol.positions.copy()
+    traj = mol.run(2.0 * u.ps)
+
+    for constraint in oldconstraints:
+        assert not constraint.satisfied()  # it would be very very unlikely, I think
+
+    helpers.assert_something_resembling_dynamics_happened(traj, mol, p1, t1, 2*u.ps)
+
+
+@pytest.mark.parametrize('integkey', INTEGRATORS)
+@pytest.mark.screening
+def test_unsupported_constraint_types(protein, integkey, request):
+    integrator = request.getfixturevalue(integkey)
+    protein.set_integrator(integrator)
+
+    if not missing_openmm:
+        assert protein.energy_model._prepped
+
+    protein.constrain_dihedral(*protein.atoms[:4])
+
+    if not missing_openmm:
+        assert not protein.energy_model._prepped
+
+    protein.calculate(use_cache=False)  # this should work, because there's no motion invovled
+
+    with pytest.raises(mdt.exceptions.NotSupportedError):
+        traj = protein.run(1.0*u.ps)
+
+    t0 = protein.time
+    p0 = protein.positions.copy()
+    protein.clear_constraints()
+    traj = protein.run(1.0*u.ps)  # should NOT raise a fuss now
+    helpers.assert_something_resembling_dynamics_happened(traj, protein, p0, t0, 1.0*u.ps)
+
+    protein.constrain_angle(*protein.atoms[:3])
+    with pytest.raises(mdt.exceptions.NotSupportedError):
+        protein.run(1.0*u.ps)
+
+
+@pytest.mark.parametrize('integkey', INTEGRATORS)
+def test_fallback_to_builtin_minimizer_for_arbitrary_constraints(small_mol, integkey, request):
+    mol = small_mol
+    mol.positions += 0.01 * u.angstrom * np.random.rand(mol.num_atoms, 3)
+
+    assert len(mol.constraints) == 0
+    mol.set_integrator(request.getfixturevalue(integkey))
+
+    mol.constrain_angle(*mol.atoms[:3])
+    assert len(mol.constraints) == 1
+
+    p0 = mol.positions.copy()
+    e0 = mol.calculate_potential_energy()
+
+    traj = mol.minimize()
+    helpers.assert_something_resembling_minimization_happened(p0, e0, traj, mol)
 
 
+@pytest.mark.skipif(missing_openmm, reason='OpenMM not installed')
+def test_list_platforms():  # doesn't do much right now
+    platforms = mdt.interfaces.openmm.list_openmmplatforms()
+    print('Found platforms %d: ', (len(platforms), platforms))
diff --git a/moldesign/_tests/test_pdb_processing.py b/moldesign/_tests/test_pdb_processing.py
index 13bf5c5..e970e78 100644
--- a/moldesign/_tests/test_pdb_processing.py
+++ b/moldesign/_tests/test_pdb_processing.py
@@ -64,6 +64,7 @@ def pdb_2jaj_roundtrip(pdb_2jaj):
 
 
 @pytest.mark.parametrize('mol', 'pdb_2jaj pdb_2jaj_roundtrip'.split())
+@pytest.mark.screening
 def test_negative_residue_numbers_2jaj(request, mol):
     if (mol == 'pdb_2jaj_roundtrip' and
             LooseVersion(getattr(parmed, '__version__', '0.0.0')) <= LooseVersion('2.7.3')):
@@ -105,6 +106,7 @@ def pdb_1pyn_roundtrip(pdb_1pyn):
 
 
 @pytest.mark.parametrize('mol', 'pdb_1pyn pdb_1pyn_roundtrip'.split())
+@pytest.mark.screening
 def test_numeric_residue_name_1PYN(request, mol):
     """ The ligand in this residue is named "941", which causes a little trickiness
     """
diff --git a/moldesign/_tests/test_pdbfixer_xface.py b/moldesign/_tests/test_pdbfixer_xface.py
index bf3aeb0..8c0e1b4 100644
--- a/moldesign/_tests/test_pdbfixer_xface.py
+++ b/moldesign/_tests/test_pdbfixer_xface.py
@@ -92,6 +92,7 @@ def test_mutation_nomenclature_string_only(pdb3aid):
     assert [r.resname for r in mut25] == ['MET', 'MET']
 
 
+@pytest.mark.screening
 def test_multiple_mutations(pdb3aid):
     mol = pdb3aid
     mut = mdt.mutate_residues(mol, ['A.2S', 'B.3S'])  # Mutate Chain A res 2 and B 3 to SER
@@ -113,6 +114,7 @@ def test_seawater_solvation_small_molecule(benzene):
     assert len(newmol.get_atoms(name='Na')) == 3  # TODO: check that this is correct molarity
 
 
+@pytest.mark.screening
 def test_solvation_alternative_ions(benzene):
     newmol = mdt.add_water(benzene,
                            min_box_size=20.0*u.angstrom,
diff --git a/moldesign/_tests/test_protein_primary_structure.py b/moldesign/_tests/test_protein_primary_structure.py
index 0a28f7c..dafb55e 100644
--- a/moldesign/_tests/test_protein_primary_structure.py
+++ b/moldesign/_tests/test_protein_primary_structure.py
@@ -152,6 +152,7 @@ def test_atom_lookup_by_name_and_index(fixture, request):
 
 
 @pytest.mark.parametrize('fixture', fixture_types['protein'])
+@pytest.mark.screening
 def test_protein_residue_iteration(fixture, request):
     mol = request.getfixturevalue(fixture)
 
@@ -233,6 +234,7 @@ def test_residues_iterate_in_order(fixture, request):
 
 
 @pytest.mark.parametrize('fixture', fixture_types['protein'])
+@pytest.mark.screening
 def test_atoms_iterate_in_order(fixture, request):
     mol = request.getfixturevalue(fixture)
 
diff --git a/moldesign/_tests/test_pyscf_xface.py b/moldesign/_tests/test_qm_xfaces.py
similarity index 71%
rename from moldesign/_tests/test_pyscf_xface.py
rename to moldesign/_tests/test_qm_xfaces.py
index 3b107f9..86a4aad 100644
--- a/moldesign/_tests/test_pyscf_xface.py
+++ b/moldesign/_tests/test_qm_xfaces.py
@@ -1,18 +1,21 @@
 """ Tests basic QM functionality and data structures
 """
-
+import itertools
 import pytest
 import numpy as np
 
 import moldesign as mdt
 from moldesign import units as u
 
+from . import helpers
+
 registered_types = {}
 
 # TODO: automated method testing based on its metadata - i.e. test to make sure parameters are
 #       honored, test that it calcultes what it says it does, test that properties have the right
 #       units and array shapes, etc.
 
+
 def typedfixture(*types, **kwargs):
     """This is a decorator that lets us associate fixtures with one or more arbitrary types.
     We'll later use this type to determine what tests to run on the result"""
@@ -25,7 +28,7 @@ def fixture_wrapper(func):
     return fixture_wrapper
 
 
-@typedfixture('molecule')
+@typedfixture('molecule', scope='function')
 def h2():
     mol = mdt.Molecule([mdt.Atom('H'),
                         mdt.Atom('H')])
@@ -33,7 +36,7 @@ def h2():
     return mol
 
 
-@typedfixture('molecule')
+@typedfixture('molecule', scope='function')
 def heh_plus():
     mol = mdt.Molecule([mdt.Atom('H'),
                         mdt.Atom('He')])
@@ -42,6 +45,59 @@ def heh_plus():
     return mol
 
 
+# Note that this is an incomplete set of models
+models_to_test = list(itertools.product((mdt.models.NWChemQM, mdt.models.PySCFPotential),
+                                        'sto-3g 6-31g'.split(),
+                                        'rhf rks mp2'.split()))
+model_ids = ['/'.join((model.__name__, theory, basis)) for (model, theory, basis) in models_to_test]
+
+
+@pytest.fixture(params=models_to_test, ids=model_ids, scope='function')
+@pytest.mark.screening
+def h2_with_model(request, h2):
+    model, basis, theory = request.param
+
+    if model is mdt.models.NWChemQM and theory == 'mp2':
+        pytest.xfail('Not implemented')
+
+    h2.set_energy_model(model, basis=basis, theory=theory)
+    return h2
+
+
+def test_minimization_trajectory(h2_with_model):
+    mol = h2_with_model
+    if mol.energy_model.params.theory == 'mp2':
+        pytest.skip('Not testing mp2 minimizations at this time')
+
+    assert 'potential_energy' not in mol.properties
+
+    e1 = mol.calculate_potential_energy()
+    p1 = mol.positions.copy()
+
+    traj = mol.minimize()
+    helpers.assert_something_resembling_minimization_happened(p1, e1, traj, mol)
+
+
+@typedfixture('model')
+def pyscf_rhf():
+    return mdt.models.PySCFPotential(basis='sto-3g', theory='rhf')
+
+
+@typedfixture('model')
+def pyscf_dft():
+    return mdt.models.PySCFPotential(basis='sto-3g', theory='rks', functional='b3lyp')
+
+
+@typedfixture('model')
+def nwchem_rhf():
+    return mdt.models.NWChemQM(basis='sto-3g', theory='rhf', functional='b3lyp')
+
+
+@typedfixture('model')
+def nwchem_dft():
+    return mdt.models.NWChemQM(basis='sto-3g', theory='rks', functional='b3lyp')
+
+
 @pytest.fixture
 def h2_rhfwfn(h2):
     h2.set_energy_model(mdt.models.PySCFPotential, basis='sto-3g', theory='rhf')
diff --git a/moldesign/_tests/test_qmmm.py b/moldesign/_tests/test_qmmm.py
new file mode 100644
index 0000000..7948481
--- /dev/null
+++ b/moldesign/_tests/test_qmmm.py
@@ -0,0 +1,102 @@
+import pytest
+
+import moldesign as mdt
+from moldesign import units as u
+
+from . import helpers
+
+# Tests:
+#  1. internal bonds on QM region are removed in all cases
+#  2. wavefunction is perturbed for electrostatic embedding
+#  3.
+
+
+
+@pytest.fixture
+def h2params():
+    mol = mdt.from_smiles('[H][H]')
+    mol.atoms[0].name = 'HA'
+    mol.atoms[1].name = 'HB'
+    mol.residues[0].name = 'H2'
+
+    params = mdt.create_ff_parameters(mol, charges='gasteiger')
+    return mol, params
+
+
+@pytest.fixture(scope='function')
+def h2_h2_with_ff(h2params):
+    ma, params = h2params
+    ma.residues[0].resname = 'UNL'
+    ma.atoms[0].name = 'HA'
+    ma.atoms[1].name = 'HB'
+    list(ma.bonds)[0].align('x')
+
+    mb = ma.copy()
+    mb.translate([0.0, 2.0, 0.0]*u.angstrom)
+
+    mol = ma.combine(mb)
+    params.assign(mol)
+    return mol
+
+
+@pytest.fixture
+def h2_mm(h2params):
+    mol, params = h2params
+    params.assign(mol)
+    mol.set_energy_model(mdt.models.OpenMMPotential)
+    return mol
+
+
+@pytest.fixture
+def h2_qm(h2params):
+    mol, params = h2params
+    mol.set_energy_model(mdt.models.RHF, basis='sto-3g')
+    return mol
+
+
+@pytest.fixture
+def h2_h2_mm(h2_h2_with_ff):
+    h2_h2_with_ff.set_energy_model(mdt.models.OpenMMPotential)
+    return h2_h2_with_ff
+
+
+@pytest.fixture
+def h2_h2_rhf(h2_h2_with_ff):
+    h2_h2_with_ff.set_energy_model(mdt.models.RHF, basis='sto-3g')
+    return h2_h2_with_ff
+
+
+@pytest.fixture
+def h2_h2_mechanical_embedding_rhf(h2_h2_with_ff):
+    mol = h2_h2_with_ff
+    mol.set_energy_model(mdt.models.MechanicalEmbeddingQMMM,
+                         qm_atom_indices=[0, 1],
+                         qm_model=mdt.models.RHF(basis='sto-3g'),
+                         mm_model=mdt.models.OpenMMPotential)
+    return mol
+
+
+@pytest.fixture
+def h2_h2_mechanical_embedding_zeroqm(h2_h2_with_ff):
+    mol = h2_h2_with_ff
+    mol.set_energy_model(mdt.models.MechanicalEmbeddingQMMM,
+                         qm_atom_indices=[0, 1],
+                         qm_model=helpers.ZeroEnergy,
+                         mm_model=mdt.models.OpenMMPotential)
+    return mol
+
+
+def test_mechanical_embedding_wfn(h2_h2_mechanical_embedding_rhf):
+    mol = h2_h2_mechanical_embedding_rhf
+
+    mol.calculate()
+    qmprops = mol.properties.qmprops
+    mmprops = mol.properties.mmprops
+
+    h2_qm = mdt.Molecule(mol.residues[0])
+    h2_qm.set_energy_model(mdt.models.RHF, basis='sto-3g')
+    h2_qm.calculate()
+
+    assert abs(h2_qm.potential_energy - qmprops.potential_energy) < 1e-8 * u.hartree
+    helpers.assert_almost_equal(h2_qm.wfn.fock_ao, qmprops.wfn.fock_ao)
+    assert qmprops.potential_energy + mmprops.potential_energy == mol.potential_energy
diff --git a/moldesign/_tests/test_symmetry.py b/moldesign/_tests/test_symmetry.py
index 9733660..a2da7af 100644
--- a/moldesign/_tests/test_symmetry.py
+++ b/moldesign/_tests/test_symmetry.py
@@ -59,8 +59,6 @@ def almost_planar(planar):
 
 
 def test_approximate_symmetry(almost_planar):
-    mol = almost_planar.copy()
-
     symmetries = mdt.get_symmetry(almost_planar)
 
     assert symmetries.rms > 0
@@ -69,6 +67,12 @@ def test_approximate_symmetry(almost_planar):
 
     assert len(symmetries.approximate) == 1
     assert symmetries.approximate[0].symbol == 'Cs'
+
+
+@pytest.mark.screening
+def test_symmetrizer(almost_planar):
+    mol = almost_planar.copy()
+    symmetries = mdt.get_symmetry(almost_planar)
     cs = symmetries.groups['Cs'][0]
 
     mol.positions = symmetries.get_symmetrized_coords(cs)
diff --git a/moldesign/_tests/test_tools.py b/moldesign/_tests/test_tools.py
index e27c279..54a8537 100644
--- a/moldesign/_tests/test_tools.py
+++ b/moldesign/_tests/test_tools.py
@@ -7,7 +7,8 @@
 import moldesign as mdt
 from moldesign import units as u
 
-from .helpers import get_data_path
+from .helpers import get_data_path, assert_almost_equal
+from .molecule_fixtures import ligand3aid,pdb3aid,benzene,small_molecule,pdb1yu8, ligand_residue_3aid
 
 
 registered_types = {}
@@ -24,7 +25,6 @@ def fixture_wrapper(func):
 
     return fixture_wrapper
 
-
 @pytest.fixture
 def ammonium_nocharge():
     return mdt.from_smiles('[NH4]')
@@ -86,6 +86,7 @@ def test_c2_no_hydrogen_from_smiles(c2_no_hydrogen_from_smiles):
     assert b.a2.index == 1
 
 
+@pytest.mark.screening
 def test_add_hydrogen_to_c2(c2_no_hydrogen_from_smiles):
     newmol = mdt.add_hydrogen(c2_no_hydrogen_from_smiles)
     atomcounts = collections.Counter(atom.element for atom in newmol.atoms)
diff --git a/moldesign/_tests/test_trajectory.py b/moldesign/_tests/test_trajectory.py
index e0a616a..c1e34b2 100644
--- a/moldesign/_tests/test_trajectory.py
+++ b/moldesign/_tests/test_trajectory.py
@@ -6,6 +6,8 @@
 
 from .object_fixtures import h2, h2_harmonic, h2_trajectory
 
+
+@pytest.mark.internal
 def test_frames_synched_with_trajectory(h2_trajectory):
     traj = h2_trajectory
 
@@ -44,6 +46,8 @@ def precanned_trajectory():
     return traj
 
 
+@pytest.mark.internal
+@pytest.mark.screening
 def test_geometry_analysis_precanned(precanned_trajectory):
     traj = precanned_trajectory
     a1, a2, a3 = traj.mol.atoms
@@ -72,6 +76,8 @@ def test_geometry_analysis_precanned(precanned_trajectory):
     assert traj.someletter == list('abc')
 
 
+@pytest.mark.internal
+@pytest.mark.screening
 def test_frame_to_molecule_conversion(precanned_trajectory):
     traj = precanned_trajectory
 
@@ -101,6 +107,8 @@ def test_frame_to_molecule_conversion(precanned_trajectory):
     assert m2.time == 2.0 * u.fs
 
 
+@pytest.mark.internal
+@pytest.mark.screening
 def test_property_backfill(precanned_trajectory):
     traj = precanned_trajectory
     oldnumframes = len(traj)
@@ -111,6 +119,7 @@ def test_property_backfill(precanned_trajectory):
     assert traj.somenewthing == [None] * oldnumframes + [5]
 
 
+@pytest.mark.internal
 def test_add_traj(precanned_trajectory):
     newtraj = precanned_trajectory + precanned_trajectory
 
diff --git a/moldesign/_tests/test_units.py b/moldesign/_tests/test_units.py
index 99ad49a..2331705 100644
--- a/moldesign/_tests/test_units.py
+++ b/moldesign/_tests/test_units.py
@@ -4,8 +4,12 @@
 import numpy as np
 
 from moldesign import units
+from moldesign import units as u
 
+__PYTEST_MARK__ = 'internal'  # mark all tests in this module with this label (see ./conftest.py)
 
+
+@pytest.mark.screening
 def test_scalar_comparison_dimensionality_errors():
     with pytest.raises(units.DimensionalityError):
         x = 1.0 * units.angstrom == 1.0*units.ureg.kilograms
@@ -17,6 +21,7 @@ def test_scalar_comparison_dimensionality_errors():
         z = 1.0 * units.ureg.hectare >= 1.0 * units.ureg.astronomical_unit
 
 
+@pytest.mark.screening
 def test_array_comparison_dimensionality_errors():
     mylist = [0.0, -1.0, 1.0]
 
@@ -30,6 +35,7 @@ def test_array_comparison_dimensionality_errors():
         z = mylist * units.ureg.hectare >= mylist * units.ureg.astronomical_unit
 
 
+@pytest.mark.screening
 def test_addition_dimensionality_errors():
     with pytest.raises(units.DimensionalityError):
         x = 1.0 * units.angstrom + 1.0*units.ureg.kilograms
@@ -38,6 +44,7 @@ def test_addition_dimensionality_errors():
         y = 1.0 * units.fs - 1.0 * units.ureg.meter
 
 
+@pytest.mark.screening
 def test_compatible_units_comparison():
     num = 1.0*units.angstrom
     assert abs(num-0.1*units.nm) < 1.0e-15 * units.angstrom
@@ -50,6 +57,7 @@ def test_default_units():
     assert units.default.energy == units.eV
 
 
+@pytest.mark.screening
 def test_default_unit_conversions():
     my_list = [1.0*units.angstrom, 1.0*units.nm, 1.0*units.a0]
     my_array = units.array(my_list).defunits()
@@ -103,6 +111,7 @@ def test_dimensionless_array_unit_checks():
     assert (arr == np.arange(10, 15)).all()
 
 
+@pytest.mark.screening
 def test_array_unit_checks():
     arr = np.arange(5) * units.ureg.nm / units.ureg.fs
 
@@ -123,9 +132,92 @@ def test_array_unit_checks():
     np.testing.assert_allclose(arr.magnitude,
                                np.arange(10, 15))
 
+
+@pytest.mark.screening
 def test_default_unit_conversions():
     assert abs(10.0 - (1.0*units.nm).defunits_value()) < 1e-10
     assert abs(1000.0 - (1.0*units.ps).defunits_value()) < 1e-10
     assert abs(1.0 - 6.022140857e23/((1.0*units.ureg.grams).defunits_value())) < 1e-6
     assert abs(103.642685491 - (1.0*units.angstrom**2*units.dalton/units.fs**2).defunits_value()
                ) < 1e-7
+
+
+def test_getunits_doctests():
+    assert units.get_units(1.0*units.angstrom) == units.MdtUnit('ang')
+    assert units.get_units(np.array([1.0, 2, 3.0])) == units.MdtUnit('dimensionless')
+    assert units.get_units([[1.0*units.dalton, 3.0*units.eV],
+                            ['a'], 'gorilla']) == units.MdtUnit('amu')
+
+
+@pytest.mark.screening
+def test_setitem_from_quantity():
+    myarray = np.arange(100) * u.angstrom
+    with pytest.raises(u.DimensionalityError):
+        myarray[:10] = np.arange(10)
+
+    myarray[11] = 5.0 * u.ureg.meters
+
+    myarray[:10] = np.arange(10) * u.nm
+    for i in range(10):
+        assert myarray[i].units == u.angstrom
+        assert abs(myarray[i].magnitude - i*10) < 1e-14
+
+    assert myarray[11].units == u.angstrom
+    assert abs(myarray[11].magnitude - (5.0*u.ureg.meters).value_in(u.angstrom)) < 1e-14
+
+    assert myarray.units == u.angstrom
+
+
+@pytest.mark.screening
+def test_setitem_from_list_of_quantities():
+    myarray = np.arange(100) * u.angstrom
+    myarray[:10] = list(np.arange(10) * u.nm)
+    for i in range(10):
+        assert myarray[i].units == u.angstrom
+        assert abs(myarray[i].magnitude - i*10) < 1e-14 * u.angstrom
+
+
+def test_setitem_slice_dimensionless():
+    myarray = np.arange(100) * u.ureg.dimensionless
+    assert isinstance(myarray, u.MdtQuantity)
+
+    myarray[:10] = np.arange(10)
+    assert myarray.units == u.ureg.dimensionless
+    assert (myarray[:10] == np.arange(10)).all()
+
+
+@pytest.fixture
+def make_test_matrices():
+    randommatrix = np.random.rand(10,7)
+    randomvector = np.random.rand(10)
+    unitmatrix = randommatrix * u.kcalpermol
+    unitvector = randomvector * u.angstrom
+    expected_matvec_product = randomvector.dot(randommatrix)
+    return unitvector, unitmatrix, expected_matvec_product
+
+
+def self_dot(a, b):
+    return a.dot(b)
+
+
+def self_ldot(a,b):
+    return b.ldot(a)
+
+
+def unit_dot(a,b):
+    return u.dot(a, b)
+
+MATRIX_MATHS = [self_dot, self_ldot, unit_dot]
+
+
+@pytest.mark.parametrize('testfun', MATRIX_MATHS, ids=[x.__name__ for x in MATRIX_MATHS])
+@pytest.mark.screening
+def test_matrix_math_with_units(make_test_matrices, testfun):
+    unitvector, unitmatrix, expected_matvec_product = make_test_matrices
+
+    result = testfun(unitvector, unitmatrix)
+
+    assert result.units == u.kcalpermol * u.angstrom
+    np.testing.assert_array_almost_equal(expected_matvec_product,
+                                         result.magnitude, decimal=12)
+
diff --git a/moldesign/compute/__init__.py b/moldesign/compute/__init__.py
index 2987c1f..892a7d3 100644
--- a/moldesign/compute/__init__.py
+++ b/moldesign/compute/__init__.py
@@ -2,4 +2,4 @@
 
 from .compute import *
 from .configuration import *
-from .runsremotely import *
\ No newline at end of file
+from .runsremotely import *
diff --git a/moldesign/compute/compute.py b/moldesign/compute/compute.py
index 7a91528..bc76edd 100644
--- a/moldesign/compute/compute.py
+++ b/moldesign/compute/compute.py
@@ -88,7 +88,6 @@ def __init__(self, result, updated_object=None):
             self.updated_object = updated_object
 
 
-
 def run_job(job, engine=None, wait=True, jobname=None, display=True,
             _return_result=False):
     """ Helper for running jobs.
@@ -105,6 +104,9 @@ def run_job(job, engine=None, wait=True, jobname=None, display=True,
     Returns:
         pyccc job object OR function's return value
     """
+
+    mdt._lastjobs.append(job)  # TODO: this could potentially be a memory leak
+
     engine = utils.if_not_none(engine, mdt.compute.get_engine())
 
     if engine is None:
diff --git a/moldesign/compute/configuration.py b/moldesign/compute/configuration.py
index ee6a513..6cea086 100644
--- a/moldesign/compute/configuration.py
+++ b/moldesign/compute/configuration.py
@@ -155,7 +155,7 @@ def init_config():
     if os.path.exists(path):
         try:
             with open(path, 'r') as infile:
-                print('Reading configuration from %s' % path)
+                sys.stderr.write('Reading configuration from %s\n' % path)
                 newconf = yaml.load(infile)
                 if not isinstance(newconf, dict):
                     raise TypeError('Cannot read configuration "%s" from %s.' % (newconf, path))
diff --git a/moldesign/fileio.py b/moldesign/fileio.py
index 85a4d6c..1bf3de4 100644
--- a/moldesign/fileio.py
+++ b/moldesign/fileio.py
@@ -325,6 +325,28 @@ def read_xyz(f):
     return mdt.Molecule(tempmol.atoms)
 
 
+def read_smiles_file(f):
+    return _get_mol_from_identifier_file(f, from_smiles)
+
+
+def read_inchi_file(f):
+    return _get_mol_from_identifier_file(f, from_inchi)
+
+
+def read_iupac_file(f):
+    return _get_mol_from_identifier_file(f, from_name)
+
+
+def _get_mol_from_identifier_file(fileobj, mol_constructor):
+    for line in fileobj:
+        if line.strip()[0] == '#':
+            continue
+        else:
+            return mol_constructor(line.strip())
+    else:
+        raise IOError("Didn't find any chemical identifiers in the passed file.")
+
+
 def write_xyz(mol, fileobj):
     fileobj.write(u"   %d\n%s\n" % (mol.num_atoms, mol.name))
     for atom in mol.atoms:
@@ -335,6 +357,9 @@ def write_xyz(mol, fileobj):
 @utils.exports
 def from_pdb(pdbcode, usecif=False):
     """ Import the given molecular geometry from PDB.org
+
+    By default, this will use the structure from the PDB-formatted data; however, it will fall back
+    to using the mmCIF data for this pdbcode if the PDB file is not present.
         
     See Also:
         http://pdb101.rcsb.org/learn/guide-to-understanding-pdb-data/introduction
@@ -447,12 +472,17 @@ def _get_format(filename, format):
 READERS = {'pdb': read_pdb,
            'cif': read_mmcif,
            'mmcif': read_mmcif,
+           'smi': read_smiles_file,
+           'smiles': read_smiles_file,
+           'inchi': read_inchi_file,
+           'iupac': read_iupac_file,
            'xyz': read_xyz}
 
 WRITERS = {'pdb': write_pdb,
            'mmcif': write_mmcif,
            'xyz': write_xyz}
 
+
 if PY2:
     bzopener = bz2.BZ2File
 else:
diff --git a/moldesign/forcefields/__init__.py b/moldesign/forcefields/__init__.py
index c77f14a..1020fff 100644
--- a/moldesign/forcefields/__init__.py
+++ b/moldesign/forcefields/__init__.py
@@ -5,7 +5,6 @@ def toplevel(o):
 
 from . import errors
 
-from .terms import *
 from .ffparams import *
 from .forcefieldbase import *
 from .amber import *
diff --git a/moldesign/forcefields/ffparams.py b/moldesign/forcefields/ffparams.py
index 6edeeda..5aca114 100644
--- a/moldesign/forcefields/ffparams.py
+++ b/moldesign/forcefields/ffparams.py
@@ -1,8 +1,8 @@
-
 from __future__ import print_function, absolute_import, division
 from future.builtins import *
 from future import standard_library
 standard_library.install_aliases()
+
 # Copyright 2017 Autodesk Inc.
 #
 # Licensed under the Apache License, Version 2.0 (the "License");
@@ -25,8 +25,7 @@
 class ForcefieldParams(object):
     """ Stores the forcefield parameters for a specific molecule.
 
-    The current implementation is heavily based on a ParmEd object,
-    with fairly thin MDT wrappers providing an interface and handling unit conversions.
+    This is a shim around a parmed object.
 
     Args:
         mol (mdt.Molecule): Molecule this force field is for
@@ -68,15 +67,18 @@ def get_bond_term(self, bond_or_atom1, atom2=None):
         if atom2 is None:
             bond = bond_or_atom1
         else:
-            bond = mdt.Bond(bond_or_atom1,
-                            atom2)
+            bond = mdt.Bond(bond_or_atom1, atom2)
 
         pmdatom = self.parmed_obj.atoms[bond.a1.index]
+        indices = [bond.a1.index, bond.a2.index]
+
+        for pmdbond in pmdatom.bonds:
+            pmdindices = sorted((pmdbond.atom1.idx, pmdbond.atom2.idx))
+            if pmdindices == indices:
+                assert self.parmed_obj.atoms[pmdindices[0]].element == bond.a1.atnum
+                assert self.parmed_obj.atoms[pmdindices[1]].element == bond.a2.atnum
 
-        for pmdbond, pmdpartner in zip(pmdatom.bonds, pmdatom.bond_partners):
-            if pmdpartner.idx == bond.a2.index:
-                return BondTerm(bond,
-                                pmdbond)
+                return BondTerm(bond, pmdbond)
         else:
             raise ValueError("No ForceField term found for bond: %s" % bond)
 
diff --git a/moldesign/forcefields/forcefieldbase.py b/moldesign/forcefields/forcefieldbase.py
index a7e9d88..ac1fc4d 100644
--- a/moldesign/forcefields/forcefieldbase.py
+++ b/moldesign/forcefields/forcefieldbase.py
@@ -23,10 +23,11 @@
 
 
 class Forcefield(object):
-    """ Abstract base class representing a biomolecular forcefield definition,
-    such as amber14sb or charm22.
+    """ Abstract class for biomolecular forcefield definitions such as amber14sb or charm22.
 
-    These contain both atom type templates AND forcefield parameters.
+    These contain both atom typing templates AND forcefield parameters. Most of this data
+    is not exposed through the python API (currently); internally, these are collections
+    of references to definition files (such as amber leaprc and lib files)
     """
 
     def assign(self, mol, display=True):
diff --git a/moldesign/forcefields/terms.py b/moldesign/forcefields/terms.py
deleted file mode 100644
index bfb5dd6..0000000
--- a/moldesign/forcefields/terms.py
+++ /dev/null
@@ -1,110 +0,0 @@
-from __future__ import print_function, absolute_import, division
-from future.builtins import *
-from future import standard_library
-standard_library.install_aliases()
-
-# Copyright 2017 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 math
-
-import numpy as np
-
-from moldesign import units as u
-from moldesign.geom import coords as geo
-
-
-# TODO: These object needs to be rationalized into the parmed-based ForceField class
-
-class FFTerm(object):
-    pass
-
-
-class HarmonicBondTerm(FFTerm):
-    def __init__(self, a1, a2, k, d0):
-        self.atoms = [a1, a2]
-        self.k = k
-        self.d0 = d0
-        self.bond = a1.bond_graph.get(a2, None)
-
-    def __str__(self):
-        return 'Harmonic bond ({atoms}), k={k.magnitude:6.3f}{k.units}, equil={d0.magnitude:6.2}{d0.units}'.format(
-            atoms=','.join(map(str, self.atoms)),
-            k=self.k,
-            d0=self.d0)
-
-    def coord(self):
-        return geo.distance(*self.atoms)
-
-    def energy(self):
-        return u.default.convert(self.k * (self.coord() - self.d0)**2)
-
-
-class HarmonicAngleTerm(FFTerm):
-    def __init__(self, a1, a2, a3, k, theta0):
-        self.atoms = [a1, a2, a3]
-        self.k = k
-        self.theta0 = theta0
-        self.bonds = [a1.bond_graph.get(a2,None),
-                      a2.bond_graph.get(a3,None)]
-
-    def __str__(self):
-        return 'Harmonic angle ({atoms}), k={k.magnitude:6.3f}{k.units}, equil={d0.magnitude:6.2}{d0.units}'.format(
-            atoms=','.join(map(str, self.atoms)),
-            k=self.k.defunits(),
-            d0=self.theta0.defunits())
-
-    def coord(self):
-        return geo.angle(*self.atoms)
-
-    def energy(self):
-        return u.default.convert(self.k * (self.coord() - self.theta0)**2)
-
-
-class PeriodicTorsionTerm(FFTerm):
-    def __init__(self, a1, a2, a3, a4, n, v_n, gamma):
-        self.atoms = [a1, a2, a3, a4]
-        self.n = n
-        self.v_n = v_n
-        self.gamma = gamma
-        self.bonds = [a1.bond_graph.get(a2, None),
-                      a2.bond_graph.get(a3, None),
-                      a3.bond_graph.get(a4, None)]
-
-    def __str__(self):
-        return 'Periodic torsion ({atoms}),' \
-               ' n={n}, k={k.magnitude:6.3f}{k.units}, equil={d0.magnitude:6.2}{d0.units}'.format(
-            atoms=','.join(map(str, self.atoms)),
-            k=self.v_n.defunits(),
-            n=self.n,
-            d0=self.gamma)
-
-    def coord(self):
-        return geo.dihedral(*self.atoms)
-
-    def energy(self):
-        return u.default.convert(0.5 * self.v_n * (1.0 + np.cos(self.n * self.coord() - self.gamma)))
-
-
-class LennardJonesSigmaEps(FFTerm):
-    def __init__(self, atom, sigma, epsilon):
-        self.atom = atom
-        self.sigma = sigma
-        self.epsilon = epsilon
-
-    def get_sigma(self, other):
-        return (self.sigma + other.sigma) / 2.0
-
-    def get_epsilon(self, other):
-        return math.sqrt(self.sigma * other.sigma)
\ No newline at end of file
diff --git a/moldesign/geom/__init__.py b/moldesign/geom/__init__.py
index cbdc202..4fad077 100644
--- a/moldesign/geom/__init__.py
+++ b/moldesign/geom/__init__.py
@@ -10,3 +10,4 @@ def toplevel(o):
 from .symmetry import *
 from .monitor import *
 from .shake import *
+from .alignment import *
diff --git a/moldesign/geom/alignment.py b/moldesign/geom/alignment.py
new file mode 100644
index 0000000..e1069e7
--- /dev/null
+++ b/moldesign/geom/alignment.py
@@ -0,0 +1,103 @@
+from __future__ import print_function, absolute_import, division
+from future.builtins import *
+from future import standard_library
+standard_library.install_aliases()
+
+# Copyright 2017 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 numpy as np
+from .. import units as u
+from ..mathutils import Eigenspace
+from .. import utils
+
+
+@utils.exports
+class PrincipalMomentsOfInertia(Eigenspace):
+    """ Calculates the moments of inertia of a molecule at a given position
+
+    Notes:
+        This object is NOT updated if the initializing molecule's positions change.
+        This allows it to be used to reorient other molecules into the same coordinate system
+
+    Args:
+        mol (moldesign.Molecule): molecule to calculate PMIs for
+        mass_centered (bool): calculate PMIs relative to molecule's center of mass (default: True)
+
+    Attributes:
+        axes (List[Vector[len=3]]]): principal rotation axes
+        moments (Vector[length**2 * mass, len=3]): rotational inertias for the three axes
+    """
+    def __init__(self, mol, mass_centered=True):
+        from scipy.linalg import eig
+        inertia_tensor, com = get_inertia_tensor(mol, mass_centered=mass_centered)
+
+        evals, evecs = eig(inertia_tensor.defunits_value())  # strip units before going to scipy
+        evals = evals*u.default.mass*u.default.length ** 2  # reapply units to evals
+
+        assert (abs(evecs.imag) < 1e-12).all()  # hopefully everything is real?
+        assert (abs(evals.imag) < 1e-12 * evals.units).all()
+
+        super().__init__(evals.real, evecs.T)
+        self._com = com
+        self.sort()
+
+    @property
+    def moments(self):
+        return self.evals
+
+    @property
+    def axes(self):
+        return self.evecs
+
+    def reorient(self, mol):
+        """ Rotates molecular coordinates into the PMI coordinate system
+
+        The molecule will be translated (if necessary), then rotated so that x lies along PMI 1,
+        y along PMI 2, and z along PMI 3.
+
+        Args:
+            mol (moldesign.Molecule): molecule to re-orient - its current positinos will be changed
+        """
+        if self._com is not None:
+            mol.com -= self._com
+        mol.positions = self.transform(mol.positions)
+
+
+@utils.exports
+def get_inertia_tensor(mol, mass_centered=True):
+    """ Calculates the moment of inertia for a molecule
+
+    Args:
+        mol (moldesign.Molecule): calculate the inertia tensor of this  molecule
+        mass_centered (bool): if True, calcualte tensor relative to molecule's center of mass. If
+           False, calculate it relative to the current origin.
+
+    Returns:
+        Matrix[mass*length*length]: moment of inertia tensor
+    """
+    inertia_tensor = np.zeros((3,3)) * u.default.mass * u.default.length**2
+    com = mol.com if mass_centered else None
+
+    pos = mol.positions
+    if mass_centered:
+        pos = pos - mol.com
+
+    for i in range(3):
+        inertia_tensor[i,i] = (mol.masses * (pos[:,i-1]**2 + pos[:,i-2]**2)).sum()
+        for j in range(i+1,3):
+            di = (mol.masses * pos[:,i] * pos[:,j]).sum()
+            inertia_tensor[i,j] = -di
+            inertia_tensor[j,i] = -di
+    return inertia_tensor, com
\ No newline at end of file
diff --git a/moldesign/geom/constraints.py b/moldesign/geom/constraints.py
index f1c9a2b..308c560 100644
--- a/moldesign/geom/constraints.py
+++ b/moldesign/geom/constraints.py
@@ -16,18 +16,18 @@
 # 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 copy
 
 import moldesign as mdt
-import moldesign.molecules.atomcollections
-from moldesign import units as u
-from moldesign.mathutils import *
+from .. import units as u
+from ..mathutils import *
 from .coords import *
 from .grads import *
 from .grads import _atom_grad_to_mol_grad
 
-DIST_TOLERANCE = 1.0e-6 * u.angstrom
+DIST_TOLERANCE = 1.0e-5 * u.angstrom
 DIST_FORCE_CONSTANT = 1000.0 * u.kcalpermol / (u.angstrom**2)
-ANGLE_TOLERANCE = 1.0e-4 * u.degrees
+ANGLE_TOLERANCE = 1.0e-2 * u.degrees
 ANGLE_FORCE_CONSTANT = 1500.0 * u.kcalpermol / (u.radians**2)
 
 
@@ -46,7 +46,7 @@ class GeometryConstraint(object):
     dof = 1  # number of degrees of freedom constrained (so that we can properly calculate temperature)
 
     def __init__(self, atoms, value=None, tolerance=None, force_constant=None):
-        self.atoms = moldesign.molecules.atomcollections.AtomList(atoms)
+        self.atoms = mdt.AtomList(atoms)
         self.mol = self.atoms[0].molecule
         self.tolerance = tolerance
         self.force_constant = force_constant
@@ -54,6 +54,24 @@ def __init__(self, atoms, value=None, tolerance=None, force_constant=None):
             assert atom.molecule is self.mol
         self.value = mdt.utils.if_not_none(value, self.current())
 
+    def copy(self, mol=None):
+        """ Copy this constraint, optionally relinking to a new molecule
+
+        Args:
+            mol (moldesign.Molecule): optional new molecule to track.
+
+        Returns:
+            GeometryConstraint: new constraint instance
+        """
+        if mol is None:
+            mol = self.mol
+        newatoms = [mol.atoms[atom.index] for atom in self.atoms]
+
+        # Note: this is the call signature for most subclasses, different than this base class's
+        return self.__class__(*newatoms,
+                              value=self.value, tolerance=self.tolerance,
+                              force_constant=self.force_constant)
+
     def current(self):
         """
         Return the current value of the constrained quantity
@@ -65,6 +83,8 @@ def gradient(self):
         Return the gradient of the constrained quantity
         Requires that self.atomgrad be implemented (or otherwise provided)
 
+        Must return an MdtQuantity object, even if dimensionless
+
         .. math::
             \nabla G(\mathbf r)
         """
@@ -123,7 +143,7 @@ def __init__(self, atom1, atom2, value=None,
         self.a1 = atom1
         self.a2 = atom2
         super().__init__([atom1, atom2], value=value,
-                                                 tolerance=tolerance, force_constant=force_constant)
+                         tolerance=tolerance, force_constant=force_constant)
 
     def current(self):
         return self.a1.distance(self.a2)
@@ -141,7 +161,7 @@ def __init__(self, atom1, atom2, atom3, value=None,
         self.a2 = atom2
         self.a3 = atom3
         super().__init__([atom1, atom2, atom3], value=value,
-                                              tolerance=tolerance, force_constant=force_constant)
+                         tolerance=tolerance, force_constant=force_constant)
 
     def current(self):
         return angle(*self.atoms)
@@ -164,7 +184,7 @@ def __init__(self, atom1, atom2, atom3, atom4, value=None,
         self.a3 = atom3
         self.a4 = atom4
         super().__init__([atom1, atom2, atom3, atom4], value=value,
-                                                 tolerance=tolerance, force_constant=force_constant)
+                         tolerance=tolerance, force_constant=force_constant)
 
     def current(self):
         return dihedral(*self.atoms)
@@ -196,7 +216,7 @@ def __init__(self, atom, value=None,
         else:
             self.value = value.copy()
         super().__init__([atom], value=self.value,
-                                            tolerance=tolerance, force_constant=force_constant)
+                         tolerance=tolerance, force_constant=force_constant)
 
     def current(self):
         return self.atom.position
@@ -207,6 +227,17 @@ def error(self):
         return np.sqrt(diff.dot(diff))
     error.__doc__ = GeometryConstraint.error.__doc__
 
+    def decompose(self):
+        """ Decompose this 3-d constraint into 3 1-dimensional constraints
+
+        Single-DOF holonomic constraints tend to be much better behaved mathematically and
+        are thus easier for optimizers to handle.
+        """
+        for i in range(3):
+            vec = np.zeros(3)
+            vec[i] = 1.0
+            yield FixedCoordinate(self.atom,  vec, value=self.value[i])
+
     def atomgrad(self, atom=None):
         """
         Note:
@@ -220,9 +251,89 @@ def atomgrad(self, atom=None):
         if atom: assert atom is self.atom
         diff = self.atom.position - self.value
         grad = normalized(diff)
-        if (grad.magnitude == np.zeros(3)).all():
-            grad.magnitude[:] = np.ones(3) / np.sqrt(3)
-        return [grad]
+        if (grad == np.zeros(3)).all():
+            grad[:] = np.ones(3) / np.sqrt(3)
+        return [grad] * u.dimensionless
+
+
+class HBondsConstraint(GeometryConstraint):
+    """ Constraints the lengths of all bonds involving hydrogen to their equilibrium forcefield
+    values.
+
+    Generally, this is used to signal to a molecular dynamics program to apply H-bond constraints.
+
+    Note:
+        This constraint can only be applied to molecules with an assigned forcefield.
+
+    Args:
+        mol (moldesign.Molecule): Constrain all h-bonds in this molecule
+        values (Vector[length]): constrained bond distances for all atoms (if not given, then
+            these are automatically set to their current values)
+    """
+    desc = 'hbonds'
+
+    def __init__(self, mol):
+        self.mol = mol
+        self.bonds = []
+        self.subconstraints = []
+        for bond in self.mol.bonds:
+            if bond.a1.atnum == 1 or bond.a2.atnum == 1:
+                self.bonds.append(bond)
+                self.subconstraints.append(DistanceConstraint(bond.a1, bond.a2,
+                                                              value=bond.ff.equilibrium_length))
+        self.values = [c.current() for c in self.subconstraints]
+
+    def copy(self, mol=None):
+        if mol is None:
+            return super().copy()
+        else:
+            return self.__class__(mol)
+
+    @property
+    def tolerance(self):
+        return len(self.bonds) * DIST_TOLERANCE**2
+
+    def __repr__(self):
+        return '<%s for %s>' % (self.__class__.__name__, self.mol)
+
+    def __str__(self):
+        return 'Constraint: All h-bond lengths in %s)>' % self.mol
+
+    def _constraintsig(self):
+        """ Returns a unique key that lets us figure out if we have duplicate or conflicting
+        constraints
+        """
+        return self.desc
+
+    @property
+    def dof(self):
+        return len(self.bonds)
+
+    def current(self):
+        """ Current value of this constraint function. Equivalent to ``self.error()`` here.
+
+        Returns:
+            Scalar[length**2]: sum of errors squared
+        """
+        return sum(distconst.error()**2 for distconst in self.subconstraints)
+    current.__doc__ = GeometryConstraint.current.__doc__
+    error = current  # same thing here
+
+    def gradient(self):
+        """ Current value of this constraint function. Equivalent to ``self.error()`` here.
+
+        Returns:
+            Vector[length, shape=(*,3)]: gradient of self.error()
+        """
+        grad = np.zeros((self.mol.num_atoms, 3)) * u.default.length
+        for constraint in self.subconstraints:
+            grad += 2.0 * constraint.gradient() * constraint.error()
+        return grad
+
+    def decompose(self):
+        """ Decompose this constraint into a list of bond-length constraints
+        """
+        return self.subconstraints
 
 
 class FixedCoordinate(GeometryConstraint):
@@ -246,14 +357,40 @@ def __init__(self, atom, vector, value=None,
         else:
             self.value = value.copy()
         super().__init__([atom], value=self.value,
-                                              tolerance=tolerance, force_constant=force_constant)
+                         tolerance=tolerance, force_constant=force_constant)
+
+    def copy(self, mol=None):
+        """ Copy this constraint, optionally relinking to a new molecule
+
+        Args:
+            mol (moldesign.Molecule): optional new molecule to track.
+
+        Returns:
+            GeometryConstraint: new constraint instance
+        """
+        if mol is None:
+            mol = self.mol
+        newatom = mol.atoms[self.atom.index]
+        return self.__class__(newatom, self.vector.copy(),
+                              value=self.value, tolerance=self.tolerance,
+                              force_constant=self.force_constant)
 
     def current(self):
         return self.atom.position.dot(self.vector)
     current.__doc__ = GeometryConstraint.current.__doc__
 
     def atomgrad(self, atom=None):
-        return [self.vector] * u.ureg.dimensionless  # that was easy
+        return [self.vector] * u.ureg.dimensionless
 
     def _constraintsig(self):
         return super()._constraintsig() + (self.vector,)
+
+
+def get_base_constraints(constraintlist):
+    constraints = []
+    for c in constraintlist:
+        if hasattr(c, 'decompose'):
+            constraints.extend(c.decompose())
+        else:
+            constraints.append(c)
+    return constraints
diff --git a/moldesign/geom/coords.py b/moldesign/geom/coords.py
index 3a66b30..fc54735 100644
--- a/moldesign/geom/coords.py
+++ b/moldesign/geom/coords.py
@@ -16,23 +16,15 @@
 # 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 singledispatch import singledispatch
 import numpy as np
 
-from moldesign import units as u
-#from moldesign.molecules import Bond
-from moldesign.mathutils import normalized, safe_arccos
+from .. import units as u
+from .. import mathutils
 
 from . import toplevel
 
 
-# NEWFEATURE: preliminary profiling indicates that, for interactive work, the UNITS LIBRARY is
-#       actually the biggest bottleneck
-
-# NEWFEATURE: pyramidalization aka out-of-plane bending
-
 @toplevel
-#@singledispatch
 def distance(a1, a2):
     """ Return distance between two atoms
 
@@ -51,13 +43,7 @@ def distance(a1, a2):
         return np.sqrt((diffvec*diffvec).sum(axis=1))
 
 
-# @distance.register(Bond)
-# def distance(bond):
-#     return distance(bond.a1, bond.a2)
-
-
 @toplevel
-#@singledispatch
 def angle(a1, a2, a3):
     """ The angle between bonds a2-a1 and a2-a3
 
@@ -69,23 +55,7 @@ def angle(a1, a2, a3):
     """
     r21 = (a1.position - a2.position).defunits_value()  # remove units immediately to improve speed
     r23 = (a3.position - a2.position).defunits_value()
-    e12 = normalized(r21)
-    e23 = normalized(r23)
-
-    dim = len(e12.shape)
-    if dim == 2:
-        costheta = (e12*e23).sum(axis=1)
-    else:
-        assert dim == 1
-        costheta = np.dot(e12, e23)
-    theta = safe_arccos(costheta)
-    return theta * u.radians
-
-#
-# @angle.register(Bond)
-# def angle(b1, b2):
-#     a1, a2, a3 = _join_bonds(b1, b2)
-#     return angle(a1, a2, a3)
+    return mathutils.alignment_rotation(r21, r23)[0]
 
 
 def _join_bonds(b1, b2):
@@ -100,7 +70,6 @@ def _join_bonds(b1, b2):
 
 
 @toplevel
-#@singledispatch
 def dihedral(a1, a2=None, a3=None, a4=None):
     """Twist angle of bonds a1-a2 and a4-a3 around around the central bond a2-a3
 
@@ -125,7 +94,7 @@ def dihedral(a1, a2=None, a3=None, a4=None):
 
     dim = len(r21.shape)
     center_bond = (a2.position - a3.position).defunits_value()
-    plane_normal = normalized(center_bond)
+    plane_normal = mathutils.normalized(center_bond)
 
     if dim == 1:
         r21_proj = r21 - plane_normal * r21.dot(plane_normal)
@@ -135,8 +104,8 @@ def dihedral(a1, a2=None, a3=None, a4=None):
         r21_proj = r21 - plane_normal * (r21*plane_normal).sum(axis=1)[:, None]
         r34_proj = r34 - plane_normal * (r34*plane_normal).sum(axis=1)[:, None]
 
-    va = normalized(r21_proj)
-    vb = normalized(r34_proj)
+    va = mathutils.normalized(r21_proj)
+    vb = mathutils.normalized(r34_proj)
 
     if dim == 1:
         costheta = np.dot(va, vb)
@@ -147,7 +116,7 @@ def dihedral(a1, a2=None, a3=None, a4=None):
     else:
         costheta = (va*vb).sum(axis=1)
 
-    abstheta = safe_arccos(costheta)
+    abstheta = mathutils.safe_arccos(costheta)
     cross = np.cross(va, vb)
 
     if dim == 1:
@@ -157,6 +126,31 @@ def dihedral(a1, a2=None, a3=None, a4=None):
     return (theta * u.radians) % (2.0 * u.pi * u.radians)
 
 
+@toplevel
+def nonplanar_bend_angle(a1, a2=None, a3=None, a4=None):
+    """ Calculates the pyramidalization of a 4-atom system
+
+    "Pyramidalization" is the out of plane bending around a trivalent center (usually an
+    sp2 carbon). This routine calculates it as the angle between two planes. The two planes
+    are defined by:
+       1) the three substituents of a tri-valent central atom
+       2) the central atom and its two single-bonded constituents
+
+
+    Can be called as ``pyramidalization(central_atom)`` in an sp2 system
+              OR     ``pyramidalization(double_bond, single_bond1, single_bond2)``
+              OR     ``pyramidalization(a1, a2, a3, a4)`` where the atoms, in order are
+       1. a1 - the central atom
+       2. a2 - the doubly bonded neighbors
+       3. a3 - one of the singly-bonded neighbors
+       4. a4 - the other singly-bonded neighbor
+
+    Returns:
+        (units.Scalar[angle]): angle -  [0, 2 pi) radians
+    """
+    raise NotImplementedError()
+
+
 def _infer_dihedral(a2, a3=None):
     """ Given two atoms defining the central bond in a dihedral, pick the first and last atoms
     in a heuristic way (see :meth:`_pick_atom`) to get a unique-ish definition.
@@ -205,23 +199,3 @@ def _pick_atom(atom, nbr):
         newat = traj.atoms[newat.index]
 
     return newat
-
-
-
-
-#
-# @dihedral.register(Bond)
-# def dihedral(b1, b2=None, b3=None):
-#     if b2 is b3 is None:
-#         return dihedral(b1.a1, b1.a2)
-#
-#     else:
-#         a1, a2, a3 = _join_bonds(b1, b2)
-#         a22, a33, a4 = _join_bonds(b2, b3)
-#
-#         assert a22 == a2
-#         assert a33 == a3
-#
-#         return dihedral(a1, a2, a3, a4)
-#
-#
diff --git a/moldesign/geom/grads.py b/moldesign/geom/grads.py
index d9e328b..8c7aed2 100644
--- a/moldesign/geom/grads.py
+++ b/moldesign/geom/grads.py
@@ -40,7 +40,7 @@ def distance_gradient(a1, a2):
         Tuple[u.Vector[length], u.Vector[length]]: (gradient w.r.t. first atom, gradient w.r.t.
         second atom)
     """
-    d = normalized(a1.position-a2.position)
+    d = normalized(a1.position-a2.position) * u.ureg.dimensionless
     return d, -d
 
 
diff --git a/moldesign/geom/shake.py b/moldesign/geom/shake.py
index 06347d4..7890ac5 100644
--- a/moldesign/geom/shake.py
+++ b/moldesign/geom/shake.py
@@ -20,18 +20,18 @@
 import moldesign as mdt
 from moldesign import units as u
 
-from .constraints import FixedCoordinate, FixedPosition
-
 # TODO: create dynamics wrapper that uses timestep to explicitly calculate constraint forces
 
 
-def shake_positions(mol, prev_positions, max_cycles=100, use_masses=True):
+def shake_positions(mol, prev_positions, max_cycles=100, use_masses=True, constraints=None):
     """ Satisfy all molecular constraints using the SHAKE algorithm
 
     Args:
         mol (moldesign.Molecule): molecule with unsatisfied constraints
         prev_positions (mdt.units.Array[length]): positions prior to move
         max_cycles (int): halt and raise an exception after this many cycles
+        constraints (List[moldesign.geom.GeometryConstraint]): list of constraints (optional;
+            uses mol.constraints if not provided)
 
     Note:
         This algorithm does badly if constraint function gradients go to 0.
@@ -41,15 +41,8 @@ def shake_positions(mol, prev_positions, max_cycles=100, use_masses=True):
             Eur Phys J Spec Top. 2011 Nov 1; 200(1): 211.
             doi:10.1140/epjst/e2011-01525-9
     """
-    constraints = []
-    for c in mol.constraints:  # Replace FixedPosition with 3 FixedCoordinates - it's better behaved
-        if isinstance(c, FixedPosition):
-            for i in range(3):
-                vec = np.zeros(3)
-                vec[i] = 1.0
-                constraints.append(FixedCoordinate(c.atom,  vec, value=c.value[i]))
-        else:
-            constraints.append(c)
+    if constraints is None:
+        constraints = mdt.geom.get_base_constraints(mol.constraints)
 
     # ---array shapes---
     # prevgrad, currgrad: (num_constr, 3N)
diff --git a/moldesign/helpers/__init__.py b/moldesign/helpers/__init__.py
index bfa92d8..c408310 100644
--- a/moldesign/helpers/__init__.py
+++ b/moldesign/helpers/__init__.py
@@ -1,3 +1,4 @@
 from .helpers import *
 from .pdb import *
+from .qmmm import *
 from .widgets import *
diff --git a/moldesign/helpers/helpers.py b/moldesign/helpers/helpers.py
index fdd7591..2b5f026 100644
--- a/moldesign/helpers/helpers.py
+++ b/moldesign/helpers/helpers.py
@@ -87,7 +87,19 @@ def get_all_atoms(*objects):
 
 
 def kinetic_energy(momenta, masses):
-    return 0.5 * (momenta*momenta/masses).sum()
+    """ Returns kinetic energy
+
+    This is just a helper for the KE formula, because the formula is used frequently but not
+    particularly recognizable or easy to read
+
+    Args:
+        momenta (Matrix[momentum, shape=(*,3)]): atomic momenta
+        dim_masses (Vector[mass]): atomic masses
+
+    Returns:
+        Scalar[energy]: kinetic energy of these atoms
+    """
+    return 0.5 * (momenta*momenta/masses[:,None]).sum()
 
 
 def kinetic_temperature(ke, dof):
diff --git a/moldesign/helpers/qmmm.py b/moldesign/helpers/qmmm.py
new file mode 100644
index 0000000..c5ae088
--- /dev/null
+++ b/moldesign/helpers/qmmm.py
@@ -0,0 +1,92 @@
+# 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
+
+LINKBONDRATIO = 0.709  # fixed ratio of C-C to C-H bond length for link atoms
+
+
+def create_link_atoms(mol, qmatoms):
+    """ Create hydrogen caps for bonds between QM and MM regions.
+
+    Each link atom will have ``metadata.mmatom``, ``metadata.mmpartner`` attributes to identify the
+    atom it replaces and the atom it's bonded to in the MM system.
+
+    Raises:
+        ValueError: if any MM/QM atom is bonded to more than one QM/MM atom, or the bond
+                    order is not one
+
+    Returns:
+        List[mdt.Atom]: list of link atoms
+    """
+    linkatoms = []
+    qmset = set(qmatoms)
+    for qmatom in qmatoms:
+        mmatom = _get_mm_nbr(mol, qmatom, qmset)
+        if mmatom is None:
+            continue
+
+        la = mdt.Atom(atnum=1, name='HL%d' % len(linkatoms),
+                      metadata={'mmatom': mmatom, 'mmpartner': qmatom})
+        linkatoms.append(la)
+
+    set_link_atom_positions(linkatoms)
+    return linkatoms
+
+
+def _get_mm_nbr(mol, qmatom, qmset):
+    mm_nbrs = [nbr for nbr in qmatom.bonded_atoms
+               if nbr not in qmset]
+    if len(mm_nbrs) == 0:
+        return None
+
+    # everything below is sanity checks
+    mmatom = mm_nbrs[0]
+    if len(mm_nbrs) != 1:
+        raise ValueError('QM atom %s is bonded to more than one MM atom' % qmatom)
+    if mol.bond_graph[qmatom][mmatom] != 1:
+        raise ValueError('Bond crossing QM/MM boundary (%s - %s) does not have order 1'
+                         % (qmatom, mmatom))
+
+    if qmatom.atnum != 6 or mmatom.atnum != 6:
+        print ('WARNING: QM/MM bond involving non-carbon atoms: %s - %s' %
+               (qmatom, mmatom))
+    mm_qm_nbrs = [qmnbr for qmnbr in mmatom.bonded_atoms
+                  if qmnbr in qmset]
+    if len(mm_qm_nbrs) != 1:
+        raise ValueError('MM atom %s is bonded to more than one QM atom'%mmatom)
+    return mmatom
+
+
+def set_link_atom_positions(linkatoms):
+    """
+    Set link atom positions using a fixed ratio of MM bond length to QM bond length
+
+    Warnings:
+        - This is only valid for
+
+        - Presumably, the most "correct" way to do this is to place the hydrogen in order to
+          match the force exterted on the QM atom by the MM atom. This is not currently supported.
+
+    Args:
+        linkatoms (List[mdt.Atom]): list of link atoms to set positions for
+
+    References:
+        http://www.nwchem-sw.org/index.php/Qmmm_link_atoms
+    """
+    for atom in linkatoms:
+        nbr = atom.metadata.mmpartner
+        proxy = atom.metadata.mmatom
+        dist = LINKBONDRATIO * nbr.distance(proxy)
+        atom.position = (nbr.position +
+                         dist * mdt.mathutils.normalized(proxy.position - nbr.position))
diff --git a/moldesign/integrators/base.py b/moldesign/integrators/base.py
index 7de615d..f3e9f11 100644
--- a/moldesign/integrators/base.py
+++ b/moldesign/integrators/base.py
@@ -51,7 +51,7 @@ def time_to_steps(time, timestep):
             assert isinstance(time, int), "argument to integrator.run must have units of time or be an int"
             return time
         else:
-            return int(round(time / timestep))
+            return int(round(float(time / timestep)))
 
 
 class MDBase(IntegratorBase):
diff --git a/moldesign/integrators/openmm.py b/moldesign/integrators/openmm.py
index 515b89d..095fff5 100644
--- a/moldesign/integrators/openmm.py
+++ b/moldesign/integrators/openmm.py
@@ -19,7 +19,7 @@
 import pyccc
 import pyccc.exceptions
 
-from moldesign import compute
+from moldesign import compute, exceptions
 from moldesign.interfaces.openmm import force_remote, MdtReporter, pint2simtk, OpenMMPickleMixin
 from moldesign.utils import exports
 
@@ -31,19 +31,17 @@ class OpenMMBaseIntegrator(IntegratorBase, OpenMMPickleMixin):
     _openmm_compatible = True
 
     def prep(self):
-        assert self.mol.energy_model._openmm_compatible
-        if self._prepped and self.model is self.mol.energy_model and self.model._prepped: return
-        self.model = self.mol.energy_model
-        self.model.prep()
-        self.sim = self.model.sim
-        self._prepped = True
+        if not self.mol.energy_model._openmm_compatible:
+            raise exceptions.NotSupportedError(
+                    ("%s requires an OpenMM-based energy model (current "
+                     "energy model '%s' is not supported with this integrator") %
+                    (self.mol.energy_model.__class__.__name__, self.__class__.__name__))
 
-    def run(self, run_for, wait=False):
-        assert self.mol.energy_model._openmm_compatible
-
-        if not self.mol.energy_model.constraints_supported():
-            raise NotImplementedError('OpenMM only supports position and bond constraints')
+        # For OpenMM integrators, all system setup is delegated to the energy model
+        # this will create values for self.energy_model, self.sim, and and self._prepped
+        self.mol.energy_model.prep()
 
+    def run(self, run_for, wait=False):
         try:
             traj = self._run(run_for)
         except pyccc.exceptions.ProgramFailure:
@@ -59,8 +57,9 @@ def run(self, run_for, wait=False):
     @compute.runsremotely(enable=force_remote, is_imethod=True)
     def _run(self, run_for):
         self.prep()
+        self.energy_model._set_constraints()  # calling this just to raise an exception if necessary
         nsteps = self.time_to_steps(run_for, self.params.timestep)
-        self.model._set_openmm_state()
+        self.energy_model._set_openmm_state()
 
         self.reporter = self._attach_reporters()
         self.reporter.annotation = self._describe_dynamics()
@@ -68,10 +67,9 @@ def _run(self, run_for):
 
         self.sim.step(nsteps)  # this is the actual dynamics loop
 
-        self.model._sync_to_openmm()
+        self.energy_model._sync_to_openmm()
         if self.reporter.last_report_time != self.mol.time:
             self.reporter.report_from_mol()
-        self.reporter.report_from_mol()
         return self.reporter.trajectory
 
     def _attach_reporters(self):
diff --git a/moldesign/interfaces/openbabel.py b/moldesign/interfaces/openbabel.py
index bcfe850..30eb808 100644
--- a/moldesign/interfaces/openbabel.py
+++ b/moldesign/interfaces/openbabel.py
@@ -16,7 +16,7 @@
 # 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 os
+import sys
 import string
 
 import moldesign.molecules.atomcollections
@@ -26,10 +26,12 @@
     import openbabel as ob
     # WARNING: this is the real library, not our interface - this works because of absolute
     # imports. We should probably rename this interface
+
 except ImportError:
     force_remote = True
-else:  # this should be configurable
-    force_remote = False  # debugging
+    sys.stderr.write('Info: OpenBabel not installed; will run in docker container\n')
+else:
+    force_remote = False
 
 import moldesign as mdt
 from ..compute.runsremotely import runsremotely
@@ -159,11 +161,9 @@ def mol_to_pybel(mdtmol):
         if atom.residue and atom.residue not in resmap:
             obres = obmol.NewResidue()
             resmap[atom.residue] = obres
-            obres.SetChain(str(
-                    mdt.utils.if_not_none(atom.chain.name, 'Z')[0]))
-            obres.SetName(str(
-                    mdt.utils.if_not_none(atom.residue.pdbname, 'UNL')))
-            obres.SetNum(mdt.utils.if_not_none(atom.residue.pdbindex, '0'))
+            obres.SetChain(str(atom.chain.pdbname)[0] if atom.chain.pdbname else 'Z')
+            obres.SetName(str(atom.residue.pdbname) if atom.residue.pdbname else 'UNL')
+            obres.SetNum(str(atom.residue.pdbindex) if atom.residue.pdbindex else 0)
         else:
             obres = resmap[atom.residue]
 
diff --git a/moldesign/interfaces/openmm.py b/moldesign/interfaces/openmm.py
index a2e6f47..a787571 100644
--- a/moldesign/interfaces/openmm.py
+++ b/moldesign/interfaces/openmm.py
@@ -17,6 +17,7 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
+import sys
 import itertools
 import imp
 
@@ -33,7 +34,7 @@
 try:
     imp.find_module('simtk')
 except (ImportError, OSError) as exc:
-    print('OpenMM could not be imported; using remote docker container')
+    sys.stderr.write('Info: OpenMM not installed; will run in docker container\n')
     force_remote = True
 else:
     force_remote = False
@@ -68,13 +69,13 @@ class MdtReporter(StateDataReporter):
         It's pretty basic - the assumption is that there will be more processing on the client side
         """
 
-        LEN = 30
         def __init__(self, mol, report_interval):
             self.mol = mol
             self.report_interval = report_interval
             self.trajectory = mdt.Trajectory(mol)
             self.annotation = None
-            self._row_format = ("{:<%d}" % 10) + 3*("{:>%d}" % self.LEN)
+            self._row_format = ("{:<10.2f}") + 3*(" {:>15.4f}")
+            self._header_format = self._row_format.replace('.4f','s').replace('.2f','s')
             self._printed_header = False
             self.last_report_time = None
 
@@ -86,9 +87,10 @@ def report_from_mol(self, **kwargs):
                         self.mol.energy_model.sim.context.getState(getEnergy=True,
                                                                    getForces=True,
                                                                    getPositions=True,
-                                                                   getVelocities=True))
+                                                                   getVelocities=True),
+                        settime=self.mol.time)
 
-        def report(self, simulation, state):
+        def report(self, simulation, state, settime=None):
             """ Callback for dynamics after the specified interval
 
             Args:
@@ -96,11 +98,13 @@ def report(self, simulation, state):
                state (simtk.openmm.State): state of the simulation
             """
             # TODO: make sure openmm masses are the same as MDT masses
+            settime = settime if settime is not None else simtk2pint(state.getTime())
+
             report = dict(
                 positions=simtk2pint(state.getPositions()),
                 momenta=simtk2pint(state.getVelocities())*self.mol.dim_masses,
                 forces=simtk2pint(state.getForces()),
-                time=simtk2pint(state.getTime()),
+                time=settime,
                 vectors=simtk2pint(state.getPeriodicBoxVectors()),
                 potential_energy=simtk2pint(state.getPotentialEnergy()))
             if self.annotation is not None: report['annotation'] = self.annotation
@@ -110,16 +114,17 @@ def report(self, simulation, state):
                 peheader = 'potential / {units}'.format(units=u.default.energy)
                 keheader = 'kinetic / {units}'.format(units=u.default.energy)
                 temperatureheader = 'T / {units}'.format(units=u.default.temperature)
-                print(self._row_format.format(timeheader, peheader, keheader, temperatureheader))
+                print(self._header_format.format(timeheader, peheader, keheader, temperatureheader))
                 self._printed_header = True
-            ke = mdt.helpers.kinetic_energy(report['momenta'], self.mol.dim_masses)
+            ke = mdt.helpers.kinetic_energy(report['momenta'], self.mol.masses)
             t = (2.0 * ke) / (u.k_b * self.mol.dynamic_dof)
             print(self._row_format.format(report['time'].defunits_value(),
                                           report['potential_energy'].defunits_value(),
                                           ke.defunits_value(),
                                           t.defunits_value()))
-            self.last_report_time = self.mol.time
 
+            if settime:
+                self.last_report_time = report['time']
             self.trajectory.new_frame(properties=report)
 
         def describeNextReport(self, simulation):
@@ -356,3 +361,8 @@ def mol_to_modeller(mol):
 
     return app.Modeller(mol_to_topology(mol), pint2simtk(mol.positions))
 
+
+def list_openmmplatforms():
+    from simtk import openmm
+    return [openmm.Platform.getPlatform(ip).getName()
+            for ip in range(openmm.Platform.getNumPlatforms())]
diff --git a/moldesign/interfaces/parmed_interface.py b/moldesign/interfaces/parmed_interface.py
index 696f7c2..79c5259 100644
--- a/moldesign/interfaces/parmed_interface.py
+++ b/moldesign/interfaces/parmed_interface.py
@@ -246,39 +246,6 @@ def mol_to_parmed(mol):
     return struc
 
 
-def _parmed_to_ff(topo, atom_map):
-    """ Create an MDT FFParameters object from a ParmEd topology
-
-    Args:
-        topo (parmed.Structure): ParmEd structure (with FF terms)
-        atom_map (Mapping[parmed.Atom, moldesign.Atom]): mapping between MDT and ParmEd atoms
-
-    Returns:
-        moldesign.forcefields.FFParameters: parameters in MDT format
-    """
-    bonds = [mdt.forcefields.HarmonicBondTerm(atom_map[bond.a1],
-                                              atom_map[bond.a2],
-                                              bond.type.k*u.kcalpermol/u.angstrom ** 2,
-                                              bond.type.req*u.angstrom)
-             for bond in topo.bonds]
-
-    angles = [mdt.forcefields.HarmonicAngleTerm(atom_map[angle.a1],
-                                                atom_map[angle.a2],
-                                                atom_map[angle.a3],
-                                                angle.type.k*u.kcalpermol/u.radian ** 2,
-                                                angle.type.theta_eq*u.degrees)
-              for angle in topo.angles]
-
-    dihedrals = [mdt.forcefields.PeriodicTorsionTerm(atom_map[dihedral.a1],
-                                                     atom_map[dihedral.a2],
-                                                     atom_map[dihedral.a3],
-                                                     atom_map[dihedral.a4],
-                                                     dihedral.type.per,
-                                                     dihedral.type.phi_k*u.kcalpermol,
-                                                     dihedral.type.phase*u.degrees)
-                 for dihedral in topo.dihedrals]
-
-
 def _reassign_chains(f, mol):
     """ Change chain ID assignments to the mmCIF standard (parmed uses author assignments)
 
diff --git a/moldesign/interfaces/pdbfixer_interface.py b/moldesign/interfaces/pdbfixer_interface.py
index 9db94cd..a72cc03 100644
--- a/moldesign/interfaces/pdbfixer_interface.py
+++ b/moldesign/interfaces/pdbfixer_interface.py
@@ -24,7 +24,7 @@
 import imp
 import io
 import re
-
+import sys
 
 import numpy as np
 
@@ -37,7 +37,7 @@
 try:
     imp.find_module('pdbfixer')
 except (ImportError, OSError) as exc:
-    print('PDBFixer could not be imported; using remote docker container')
+    sys.stderr.write('Info: PDBFixer not installed; will run in docker container\n')
     force_remote = True
 else:
     force_remote = False
diff --git a/moldesign/interfaces/pyscf_interface.py b/moldesign/interfaces/pyscf_interface.py
index 03d9942..efc0258 100644
--- a/moldesign/interfaces/pyscf_interface.py
+++ b/moldesign/interfaces/pyscf_interface.py
@@ -18,9 +18,11 @@
 # limitations under the License.
 import future.utils
 
-import numpy as np
+import sys
 import imp
 
+import numpy as np
+
 import moldesign.units as u
 from .. import compute
 from ..utils import if_not_none, redirect_stderr
@@ -36,7 +38,7 @@
 try:
     imp.find_module('pyscf')
 except (ImportError, OSError) as exc:
-    print('PySCF not installed; using remote docker container')
+    sys.stderr.write('Info: PySCF not installed; will run in docker container\n')
     force_remote = True
 else:
     force_remote = False
diff --git a/moldesign/interfaces/qmmm.py b/moldesign/interfaces/qmmm.py
deleted file mode 100644
index 10e5863..0000000
--- a/moldesign/interfaces/qmmm.py
+++ /dev/null
@@ -1,92 +0,0 @@
-from __future__ import print_function, absolute_import, division
-from future.builtins import *
-from future import standard_library
-standard_library.install_aliases()
-
-# Copyright 2017 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 ..methods import basemethods
-
-
-class NonbondedQMMM(basemethods.QMMMBase):
-    """
-    A simple QM/MM prescription that doesn't treat bonds between the QM and MM systems.
-    The QM and MM subsystems are coupled via Lennard-Jones and coulombic interactions:
-    $$H = H_{QM} + H_{MM} + H{inter},$$ where
-    $$H_{inter} = H_{LJ} + H_{coulomb}$$.
-    In practical terms, this means that the QM calculation must include the MM atoms as point charges,
-    while the MM calculation must include the QM atoms as unbonded, neutral lennard-jones spheres.
-    """
-
-    def prep(self):
-        for atom in self.params.qm_atoms: atom.props.subsystem = 'qm'
-        for atom in self.params.mm_atoms: atom.props.subsystem = 'mm'
-
-        self._build_mm_system()
-        self._build_qm_system()
-
-        self._prepped = True
-
-
-    def _build_qm_system(self):
-        # Set up the QM system
-        self.qmmol = mdt.Molecule(self.mol)
-        for atom, subatom in zip(self.mol.atoms, self.qmmol.atoms):
-            subatom.molecule_atom = atom
-            atom.props.qm_child = subatom
-
-        # Make the MM atoms point charges
-        point_charges = {atom: atom.props.mm_child.ff.charge for atom in self.qmmol.atoms
-                         if atom.molecule_atom.params.subsystem == 'mm'}
-        self.qm_model.params.point_charges = point_charges
-        self.qmmol.set_energy_model(self.qm_model)
-        self._subatoms = self.qmmol.atoms + self.mmol.atoms
-
-
-    def _build_mm_system(self):
-        # Set up the MM subsystem - includes all atoms,
-        # but we remove all FF terms except LJ
-        self.mmmol = mdt.Molecule(self.mol)
-        for atom, subatom in zip(self.mol.atoms, self.mmmol.atoms):
-            subatom.molecule_atom = atom
-            atom.props.mm_child = subatom
-        self.mmmol.set_energy_model(self.mm_model)
-        # Remove charges and bonds for QM atoms
-        ff = self.mm_model.params.ff
-        forcefield = ff.get_parameters(self.mmmol)
-
-        def prune(termlist):  # remove intra-qm region forces
-            # TODO: what about LJ forces???
-            newterms = []
-            for term in termlist:
-                subsystems = set([atom.molecule_atom.props.subsystem for atom in termlist.atom])
-                subsystems = list(subsystems)
-                if len(subsystems) == 1 and subsystems[0] == 'mm':
-                    newterms.append(subsystems)
-                elif len(subsystems) > 1:
-                    raise ValueError('Bond crosses boundary: %s' % term)
-
-        forcefield.bonds = prune(forcefield.bonds)
-        forcefield.angles = prune(forcefield.angles)
-        forcefield.dihedrals = prune(forcefield.dihedrals)
-        forcefield.impropers = prune(forcefield.impropers)
-
-    def calculate(self, requests=None):
-        for atom in self._subatoms:
-            atom.position = atom.molecule_atom.position
-
-        qmprops = self.qm_model.calculate()
-        mmprops = self.mm_model.calculate()
-
diff --git a/moldesign/mathutils.py b/moldesign/mathutils.py
deleted file mode 100644
index e66f6b4..0000000
--- a/moldesign/mathutils.py
+++ /dev/null
@@ -1,104 +0,0 @@
-from __future__ import print_function, absolute_import, division
-from future.builtins import *
-from future import standard_library
-standard_library.install_aliases()
-
-# Copyright 2017 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 numpy as np
-
-from moldesign import units as u
-
-
-def perpendicular(vec):
-    assert vec.shape == (3,)
-    direction = normalized(vec)
-    if abs(direction[2]) < 0.9:
-        cross_axis = np.array([0.0, 0.0, 1.0])
-    else:
-        cross_axis = np.array([0.0, 1.0, 0.0])
-    perp = normalized(np.cross(direction, cross_axis))
-    return perp
-
-
-def normalized(vec):
-    """ Return a vector normalized in L2.
-    If vector is 0, return 0
-
-    Args:
-        vec (u.Vector): vector to be normalized
-
-    Returns:
-        u.Vector: normalized vector
-    """
-    if len(vec.shape) == 1:  # it's just a single column vector
-        mag = vec.dot(vec)
-        if mag == 0.0:
-            return vec*0.0
-        else:
-            return vec/np.sqrt(mag)
-    else:  # treat as list of vectors
-        mag = (vec*vec).sum(axis=1)
-        mag[mag == 0.0] = 1.0  # prevent div by 0
-        return vec / np.sqrt(mag)[:, None]
-
-def safe_arccos(costheta):
-    """ Version of arccos that can handle numerical noise greater than 1.0
-    """
-    if hasattr(costheta, 'shape') and costheta.shape:  # vector version
-        assert (np.abs(costheta)-1.0 < 1.0e-13).all()
-        costheta[costheta > 1.0] = 1.0
-        costheta[costheta < -1.0] = -1.0
-        return np.arccos(costheta)
-
-    else:
-        if abs(costheta) > 1.0:
-            assert abs(costheta) - 1.0 < 1.0e-14
-            return u.pi
-        else:
-            return np.arccos(costheta)
-
-
-def sub_angles(a, b):
-    """ Subtract two angles, keeping the result within [-180,180)
-    """
-    c = a - b
-    return (c + 180.0 * u.degrees) % (360.0 * u.degrees) - (180.0 * u.degrees)
-
-
-def apply_4x4_transform(trans, vecs):
-    """
-    Applies a 4x4 transformation vector so one or more 3-D position vector
-    :param trans:
-    :param vecs:
-    :return: transformed position vector
-    """
-    has_units = False
-    if hasattr(vecs, 'get_units'):
-        has_units = True
-        units = vecs.get_units()
-        vecs = vecs.magnitude
-    if len(vecs.shape) == 1:
-        v = np.ones(4)
-        v[:3] = vecs
-        vt = trans.dot(v)
-        result = vt[:3] / vt[3]
-    else:
-        v = np.ones((4, len(vecs)))
-        v[:3, :] = vecs.T
-        vt = trans.dot(v)
-        result = (vt[:3] / vt[3]).T
-    if has_units:
-        result = result * units
-    return result
\ No newline at end of file
diff --git a/moldesign/mathutils/__init__.py b/moldesign/mathutils/__init__.py
new file mode 100644
index 0000000..2736341
--- /dev/null
+++ b/moldesign/mathutils/__init__.py
@@ -0,0 +1,2 @@
+from .vectormath import *
+from .eigen import *
diff --git a/moldesign/mathutils/eigen.py b/moldesign/mathutils/eigen.py
new file mode 100644
index 0000000..2c986fb
--- /dev/null
+++ b/moldesign/mathutils/eigen.py
@@ -0,0 +1,100 @@
+from __future__ import print_function, absolute_import, division
+from future import standard_library
+standard_library.install_aliases()
+from future.builtins import *
+
+# Copyright 2017 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 .. import units as u
+from ..utils import exports
+from ..mathutils import normalized
+
+
+@exports
+class Eigenspace(object):
+    """ Holds sets of eigenvactors and eigenvalues, offers helpful methods for organizing them.
+
+    Args:
+        evals (List[Scalar]): list of eigenvalues
+        evecs (List[Vector]): list of eigenvectors (in the same order as eigenvalues). These will
+           automatically be normalized
+
+    Note:
+        The eigenvectors from many eigenvector solvers - notably including scipy's - will need to be
+        transposed to fit the form of ``evecs`` here!
+
+        It's generally assumed that Eigenspace objects will be subclassed to wrap various bits of
+        eignproblem-related functionality.
+    """
+    def __init__(self, evals, evecs):
+        if len(evals) != len(evecs):
+            raise ValueError('Eigenvalues and eigenvectors have different lengths!')
+
+        self.evals = u.array(evals)
+        self.evecs = u.array([normalized(evec, zero_as_zero=True)
+                              for evec in evecs])
+
+    def __str__(self):
+        return "%s of dimension %s" % (self.__class__.__name__, len(self.evals))
+
+    def sort(self, largest_first=True, key=abs):
+        """ Sort the eigenvectors and values in place*
+
+        By default, this sorts from largest to smallest by the _absolute magnitude_ of the
+        eigenvalues.
+
+        Note:
+            *this sort is only "in place" in the sense that it mutates the data in this instance;
+              note that it still uses auxiliary memroy
+
+        Args:
+            largest_first (bool): sort from largest to smallest (equivalent to ``reverse=True`` in a
+                standard python sort, except that it is true by default here)
+            key (callable): function of the form ``f(eigenval)`` OR ``f(eval, evec)``.
+                  By default, sorts by the ``abs`` of the eigenvalues
+        """
+        try:  # construct the sorting function
+            result = key(self.evals[0], self.evecs[0])
+        except TypeError:
+            def keyfn(t):
+                return key(t[0])
+        else:
+            def keyfn(t):
+                return key(t[0], t[1])
+
+        evals, evecs = zip(*sorted(zip(self.evals.copy(), self.evecs.copy()),
+                                   key=keyfn, reverse=largest_first))
+        self.evals[:] = evals
+        self.evecs[:] = evecs
+
+    def transform(self, coords):
+        """ Transform a list of coordinates (or just a single one) into this eigenbasis
+
+        Args:
+            coords (List[Vector] or Vector): coordinate(s) to transform
+
+        Returns:
+            List[Vector] or vector: transformed coordinate(s)
+        """
+        c = u.array(coords)
+        dims = len(c.shape)
+        if dims == 1:
+            return u.dot(self.evecs, c)
+        elif dims == 2:
+            return u.dot(self.evecs, c.T).T
+        else:
+            raise ValueError('Transform accepts only 1- or 2-dimensional arrays')
+
+
diff --git a/moldesign/mathutils/vectormath.py b/moldesign/mathutils/vectormath.py
new file mode 100644
index 0000000..251f4d6
--- /dev/null
+++ b/moldesign/mathutils/vectormath.py
@@ -0,0 +1,190 @@
+from __future__ import print_function, absolute_import, division
+from future.builtins import *
+from future import standard_library
+standard_library.install_aliases()
+
+# Copyright 2017 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 numpy as np
+
+from .. import units as u
+from ..utils import exports
+
+
+@exports
+def perpendicular(vec):
+    """ Return arbitrary unit vector(s) perpendicular to one or more vectors.
+
+    This obviously doesn't have a unique solution, but is useful for various computations.
+
+    Args:
+        vec (Vector or List[Vector]): 3-D vector or list thereof
+
+    Returns:
+        vec (np.ndarray): normalized unit vector in a perpendicular direction
+    """
+    vectorized = len(vec.shape) > 1
+    direction = normalized(vec)
+    if vectorized:
+        cross_axis = np.array([[0.0, 0.0, 1.0] if d[2] < 0.9 else [0.0, 1.0, 0.0]
+                              for d in direction])
+    else:
+        if abs(direction[2]) < 0.9:
+            cross_axis = np.array([0.0, 0.0, 1.0])
+        else:
+            cross_axis = np.array([0.0, 1.0, 0.0])
+    perp = normalized(np.cross(direction, cross_axis))
+    return perp
+
+
+@exports
+def norm(vec):
+    """ Calculate norm of a vector or list thereof
+
+    Args:
+        vec (Vector or List[Vector]): vector(s) to compute norm of
+
+    Returns:
+        Scalar or List[Scalar]: norms
+    """
+    if len(vec.shape) == 1:  # it's just a single column vector
+        return np.sqrt(vec.dot(vec))
+    else:  # treat as list of vectors
+        return np.sqrt((vec*vec).sum(axis=1))
+
+
+@exports
+def normalized(vector, zero_as_zero=True):
+    """ Create normalized versions of a vector or lists of vectors.
+
+    Args:
+        vector (Vector or List[Vector]): vector(s) to be normalized
+        zero_as_zero (bool): if True, return a 0-vector if a 0-vector is passed; otherwise, will
+           follow default system behavior (depending on numpy's configuration)
+
+    Returns:
+        Vector or List[Vector]: normalized vector(s)
+    """
+    vec = getattr(vector, 'magnitude', vector)  # strip units right away if necessary
+    mag = norm(vec)
+    if len(vec.shape) == 1:  # it's just a single column vector
+        if mag == 0.0 and zero_as_zero:
+            return vec*0.0
+        else:
+            return vec/mag
+    else:  # treat as list of vectors
+        if zero_as_zero:
+            mag[mag == 0.0] = 1.0  # prevent div by 0
+        return vec / mag[:, None]
+
+
+@exports
+def alignment_rotation(v1, v2, handle_linear=True):
+    """ Calculate rotation angle(s) and axi(e)s to make v1 parallel with v2
+
+    Args:
+        v1 (vector or List[Vector]): 3-dimensional vector(s) to create rotation for
+        v2 (vector or List[Vector]): 3-dimensional vector(s) to make v1 parallel to
+        handle_linear (bool): if v1 is parallel or anti-parallel to v2, return an arbitrary
+           vector perpendicular to both as the axis (otherwise, returns a 0-vector)
+
+    Returns:
+        MdtQuantity[angle]: angle between the two
+        np.ndarray[len=3]: rotation axis (unit vector)
+
+    References:
+        https://stackoverflow.com/a/10145056/1958900
+    """
+    e1 = normalized(v1)
+    e2 = normalized(v2)
+
+    vectorize = len(e1.shape) > 1
+
+    normal = np.cross(e1, e2)
+    s = norm(normal)
+    if vectorize:
+        c = (e1*e2).sum(axis=1)
+        if handle_linear:
+            linear_indices = s == 0.0
+            if linear_indices.any():
+                normal[linear_indices] = perpendicular(v1[linear_indices])
+                s[linear_indices] = 1.0
+    else:
+        c = np.dot(e1, e2)
+        if handle_linear and s == 0.0:
+            normal = perpendicular(v1)
+            s = 1.0
+
+    angle = np.arctan2(s, c)
+    return angle*u.radian, normal / s
+
+
+@exports
+def safe_arccos(costheta):
+    """ Version of arccos that can handle numerical noise greater than 1.0
+    """
+    if hasattr(costheta, 'shape') and costheta.shape:  # vector version
+        assert (np.abs(costheta)-1.0 < 1.0e-13).all()
+        costheta[costheta > 1.0] = 1.0
+        costheta[costheta < -1.0] = -1.0
+        return np.arccos(costheta)
+
+    else:
+        if abs(costheta) > 1.0:
+            assert abs(costheta) - 1.0 < 1.0e-14
+            return u.pi
+        else:
+            return np.arccos(costheta)
+
+
+@exports
+def sub_angles(a, b):
+    """ Subtract two angles, keeping the result within [-180,180)
+    """
+    return normalize_angle(a - b)
+
+
+@exports
+def normalize_angle(c):
+    """ Normalize an angle to the interval [-180,180)
+    """
+    return (c + 180.0 * u.degrees) % (360.0 * u.degrees) - (180.0 * u.degrees)
+
+
+@exports
+def apply_4x4_transform(trans, vecs):
+    """
+    Applies a 4x4 transformation vector so one or more 3-D position vector
+    :param trans:
+    :param vecs:
+    :return: transformed position vector
+    """
+    has_units = False
+    if hasattr(vecs, 'get_units'):
+        has_units = True
+        units = vecs.get_units()
+        vecs = vecs.magnitude
+    if len(vecs.shape) == 1:
+        v = np.ones(4)
+        v[:3] = vecs
+        vt = trans.dot(v)
+        result = vt[:3] / vt[3]
+    else:
+        v = np.ones((4, len(vecs)))
+        v[:3, :] = vecs.T
+        vt = trans.dot(v)
+        result = (vt[:3] / vt[3]).T
+    if has_units:
+        result = result * units
+    return result
diff --git a/moldesign/method.py b/moldesign/method.py
index 0a00095..44bf6cf 100644
--- a/moldesign/method.py
+++ b/moldesign/method.py
@@ -87,6 +87,13 @@ def __init__(self, **params):
             if param.name not in self.params:
                 self.params[param.name] = param.default
 
+    @classmethod
+    def supports_parameter(cls, paramname):
+        for parameter in cls.PARAMETERS:
+            if parameter.name == paramname:
+                return True
+        else:
+            return False
     def __eq__(self, other):
         return self.__class__ is other.__class__ and self.params == other.params
 
diff --git a/moldesign/min/descent.py b/moldesign/min/descent.py
index 1dc313f..e6955d1 100644
--- a/moldesign/min/descent.py
+++ b/moldesign/min/descent.py
@@ -59,18 +59,22 @@ def __init__(self, mol,
                  gamma=0.4, control=0.25,
                  **kwargs):
         super().__init__(mol, **kwargs)
-        assert 'forces' in self.request_list, 'Gradient descent built-in gradients'
+        assert 'forces' in self.request_list, 'Gradient descent requires built-in gradients'
         self.max_atom_move = max_atom_move
         self.scaling = scaling
         self.gamma = gamma
         self.control = control
         self._last_energy = None
+        self._constraintlist = None
 
     def _run(self):
         print('Starting geometry optimization: built-in gradient descent')
         lastenergy = self.objective(self._coords_to_vector(self.mol.positions))
         current = self._coords_to_vector(self.mol.positions)
 
+        if self.mol.constraints:
+            self._constraintlist = mdt.geom.get_base_constraints(self.mol.constraints)
+
         for i in range(self.nsteps):
             grad = self.grad(current)
             if np.abs(grad.max()) < self.force_tolerance:  # converged
@@ -126,7 +130,7 @@ def _make_move(self, current, move):
             prev = self.mol.positions.copy()
             self._sync_positions(current+move)
 
-            mdt.geom.shake_positions(self.mol, prev)
+            mdt.geom.shake_positions(self.mol, prev, constraints=self._constraintlist)
             return self._coords_to_vector(self.mol.positions)
         else:
             return current + move
diff --git a/moldesign/min/scipy.py b/moldesign/min/scipy.py
index f822624..10f0cdb 100644
--- a/moldesign/min/scipy.py
+++ b/moldesign/min/scipy.py
@@ -65,13 +65,19 @@ def _run(self):
             else:
                 print('WARNING: no convergence criteria for this method; using defaults')
 
+        self._optimize_kwargs = dict(method=self._METHOD_NAME,
+                                     options=options)
+        self._constraint_multiplier = 1.0
+
         result = scipy.optimize.minimize(self.objective,
                                          self._coords_to_vector(self.mol.positions),
-                                         method=self._METHOD_NAME,
                                          jac=grad,
                                          callback=self.callback,
-                                         options=options,
-                                         constraints=self._make_constraints())
+                                         constraints=self._make_constraints(),
+                                         **self._optimize_kwargs)
+
+        if self.mol.constraints:
+            result = self._force_constraint_convergence(result)
 
         self.traj.info = result
 
@@ -79,23 +85,53 @@ def _run(self):
         self.mol.positions = finalprops.positions
         self.mol.properties = finalprops
 
+    def _force_constraint_convergence(self, result):
+        """ Make sure that all constraints are satisfied, ramp up the constraint functions if not
+
+        Note - if additional iterations are necessary, this will destroy the scipy optimize results
+        object stored at self.traj.info. Not sure what to do about that
+        """
+        import scipy.optimize
+
+        for i in range(5):
+            for constraint in self.mol.constraints:
+                if not constraint.satisfied():
+                    break
+            else:
+                return result
+
+            print('Constraints not satisfied; raising penalties ...')
+
+            self._constraint_multiplier *= 10.0
+            result = scipy.optimize.minimize(self.objective,
+                                             self._coords_to_vector(self.mol.positions),
+                                             jac=self.grad if self.gradtype=='analytical' else None,
+                                             callback=self.callback,
+                                             constraints=self._make_constraints(),
+                                             **self._optimize_kwargs)
+        return result
+
     def _make_constraints(self):
+        from .. import geom
+
         constraints = []
-        for constraint in self.mol.constraints:
+        for constraint in geom.get_base_constraints(self.mol.constraints):
             fun, jac = self._make_constraint_funs(constraint)
             constraints.append(dict(type='eq',
                                     fun=fun,
                                     jac=jac))
         return constraints
 
+
     def _make_constraint_funs(self, const):
         def fun(v):
             self._sync_positions(v)
-            return const.error().defunits_value()
+            return const.error().defunits_value() * self._constraint_multiplier
 
         def jac(v):
             self._sync_positions(v)
-            return const.gradient().defunits_value().reshape(self.mol.num_atoms*3)
+            return (const.gradient().defunits_value().reshape(self.mol.num_atoms*3)
+                    * self._constraint_multiplier)
 
         return fun, jac
 
diff --git a/moldesign/models/__init__.py b/moldesign/models/__init__.py
index 3288a85..ec0ab65 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 .qmmm import *
\ No newline at end of file
diff --git a/moldesign/models/base.py b/moldesign/models/base.py
index cb2a1d7..514a866 100644
--- a/moldesign/models/base.py
+++ b/moldesign/models/base.py
@@ -156,14 +156,11 @@ def set_wfn_guess(self):
 
 
 class QMMMBase(EnergyModelBase):
-    DEFAULT_PROPERTIES = ['potential_energy',
-                          'qm_energy',
-                          'mm_energy',
-                          'interaction_energy'
-                          'qm_dipole_moment',
-                          'orbitals',
-                          'orbital_energies']
-    ALL_PROPERTIES = DEFAULT_PROPERTIES
+    # DEFAULT_PROPERTIES = ['potential_energy',
+    #                       'forces',
+    #                       'qm_props',
+    #                       'mm_props']
+    # ALL_PROPERTIES = DEFAULT_PROPERTIES
 
     PARAMETERS = MMBase.PARAMETERS + QMBase.PARAMETERS
 
diff --git a/moldesign/models/jsonmodel.py b/moldesign/models/jsonmodel.py
new file mode 100644
index 0000000..aff9c00
--- /dev/null
+++ b/moldesign/models/jsonmodel.py
@@ -0,0 +1,166 @@
+# 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 json
+
+import pyccc
+
+import moldesign as mdt
+from moldesign import units as u
+
+from .base import EnergyModelBase
+
+
+class JsonModelBase(EnergyModelBase):
+    """ Abstract energy model interface using JSON inputs and outputs
+    """
+    IMAGE = None  # base name of the docker image
+    MODELNAME = 'abstract model'
+
+    RUNNER = 'run.py'
+    PARSER = 'getresults.py'
+
+    def prep(self):
+        parameters = self.params.copy()
+
+        parameters['constraints'] = []
+        for constraint in self.mol.constraints:
+            self._handle_constraint(constraint)
+
+        parameters['charge'] = self.mol.charge.value_in(u.q_e)
+        self._jobparams = parameters
+        self._prepped = True
+
+    def calculate(self, requests=None):
+        if requests is None:
+            requests = self.DEFAULT_PROPERTIES
+        job = self._make_calculation_job(requests)
+
+        return mdt.compute.run_job(job, _return_result=True)
+
+    def _handle_constraint(self, constraint):
+        raise NotImplementedError()
+
+    def _make_calculation_job(self, requests=None):
+        params, inputfiles = self._prep_calculation(requests)
+        inputfiles['params.json'] = mdt.utils.json_dumps(dict(params))
+        job = pyccc.Job(image=mdt.compute.get_image_path(self.IMAGE),
+                        command='%s && %s' % (self.RUNNER, self.PARSER),
+                        inputs=inputfiles,
+                        when_finished=self.finish,
+                        name='%s/%s' % (self.MODELNAME, self.mol.name))
+        return job
+
+    def _prep_calculation(self, requests):
+        self.prep()
+        parameters = self._jobparams.copy()
+        parameters['runType'] = 'singlePoint'
+        parameters['properties'] = list(requests)
+        if self.mol.constraints:
+            self.write_constraints(parameters)
+        inputfiles = self._get_inputfiles()
+        return parameters, inputfiles
+
+    def finish(self, job):
+        results = json.loads(job.get_output('results.json').read())
+        return self._process_results(results)
+
+    def _process_results(self, results):
+        assert len(results['states']) == 1
+        jsonprops = results['states'][0]['calculated']
+        if 'orbitals' in jsonprops:
+            wfn = self._make_wfn(results['states'][0])
+        else:
+            wfn = None
+
+        result = mdt.MolecularProperties(self.mol,
+                                         **self._json_to_quantities(jsonprops))
+        if wfn:
+            result['wfn'] = wfn
+        return result
+
+    def _make_wfn(self, state):
+        from moldesign import orbitals
+
+        try:
+            basis_fns = state['calculated']['method']['aobasis']
+        except KeyError:
+            basis_set = None
+        else:
+            bfs = [orbitals.AtomicBasisFunction(**bdata) for bdata in basis_fns]
+            basis_set = orbitals.BasisSet(self.mol,
+                                          orbitals=bfs,
+                                          name=self.params.basis)
+        wfn = orbitals.ElectronicWfn(self.mol,
+                                     self.mol.num_electrons,
+                                     aobasis=basis_set)
+
+        for setname, orbdata in state['calculated']['orbitals'].items():
+            orbs = []
+            for iorb in range(len(orbdata['coefficients'])):
+                orbs.append(orbitals.Orbital(orbdata['coefficients'][iorb]))
+                if 'occupations' in orbs:
+                    orbs[-1].occupation = orbdata['occupations'][iorb]
+            wfn.add_orbitals(orbs, orbtype=setname)
+
+        return wfn
+
+    @staticmethod
+    def _json_to_quantities(jsonprops):  # TODO: handle this within JSON decoder
+        props = {}
+        for name, property in jsonprops.items():
+            if isinstance(property, dict) and len(property) == 2 and \
+                            'units' in property and 'value' in property:
+                props[name] = property['value'] * u.ureg(property['units'])
+            else:
+                props[name] = property
+
+        return props
+
+    def _get_inputfiles(self):
+        """ Override this method to pass additional input files to the program
+        """
+        return {}
+
+    def minimize(self, nsteps=None):
+        job = self._make_minimization_job(nsteps)
+
+        return mdt.compute.run_job(job, _return_result=True)
+
+    def _make_minimization_job(self, nsteps):
+        params, inputfiles = self._prep_calculation([self.DEFAULT_PROPERTIES])
+        params['runType'] = 'minimization'
+        if nsteps is not None:
+            params['minimization_steps'] = 100
+        inputfiles['params.json'] = mdt.utils.json_dumps(dict(params))
+
+        job = pyccc.Job(image=mdt.compute.get_image_path(self.IMAGE),
+                        command='%s && %s' % (self.RUNNER, self.PARSER),
+                        inputs=inputfiles,
+                        when_finished=self.finish_min,
+                        name='%s/%s' % (self.MODELNAME, self.mol.name))
+        return job
+
+    def finish_min(self, job):
+        # TODO: parse more data than just the final minimization state
+        traj = mdt.Trajectory(self.mol)
+        traj.new_frame()
+
+        results = json.loads(job.get_output('results.json').read())
+        new_state = self._json_to_quantities(results['states'][0])
+
+        self.mol.positions = new_state['positions']
+        self.mol.properties = self._process_results(results)
+        traj.new_frame()
+        return traj
+
diff --git a/moldesign/models/nwchem.py b/moldesign/models/nwchem.py
index 6db7776..1226816 100644
--- a/moldesign/models/nwchem.py
+++ b/moldesign/models/nwchem.py
@@ -1,9 +1,4 @@
-from __future__ import print_function, absolute_import, division
-from future.builtins import *
-from future import standard_library
-standard_library.install_aliases()
-
-# Copyright 2017 Autodesk Inc.
+# 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.
@@ -16,62 +11,36 @@
 # 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 itertools
 import json
+import numpy as np
 
 import pyccc
 
 import moldesign as mdt
-from moldesign import units as u
-from moldesign.utils import exports
 
-from .base import QMBase
+from moldesign.utils import exports
+from moldesign import units as u
 
-IMAGE = 'nwchem'
+from .base import QMBase, QMMMBase
+from .jsonmodel import JsonModelBase
 
 
 @exports
-class NWChemQM(QMBase):
+class NWChemQM(JsonModelBase, QMBase):
     """ Interface with NWChem package (QM only)
 
     Note:
         This is the first interface based on our new wrapping strategy. This is slightly hacked,
         but has the potential to become very general; very few things here are NWChem-specific
     """
-
+    IMAGE = 'nwchem'
+    MODELNAME = 'nwchem'
     DEFAULT_PROPERTIES = ['potential_energy']
+    ALL_PROPERTIES = DEFAULT_PROPERTIES + 'forces dipole esp'.split()
 
-    def prep(self):
-        parameters = self.params.copy()
-
-        parameters['constraints'] = []
-        for constraint in self.mol.constraints:
-            raise NotImplementedError()
-
-        parameters['charge'] = self.mol.charge.value_in(u.q_e)
-        self._jobparams = parameters
-        self._prepped = True
-
-    def calculate(self, requests=None):
-        if requests is None: requests = self.DEFAULT_PROPERTIES
-        job = self._make_calculation_job(requests)
-
-        return mdt.compute.run_job(job, _return_result=True)
-
-    def _make_calculation_job(self, requests=None):
-        self.prep()
-        parameters = self._jobparams.copy()
-        parameters['runType'] = 'singlePoint'
-        parameters['properties'] = list(requests)
-        if self.mol.constraints:
-            self.write_constraints(parameters)
-        job = pyccc.Job(  # image=mdt.compute.get_image_path(IMAGE),
-                image=IMAGE,
-                command='run.py && getresults.py',
-                inputs={'input.xyz': self.mol.write(format='xyz'),
-                        'params.json': json.dumps(parameters)},
-                when_finished=self.finish,
-                name='nwchem/%s'%self.mol.name)
-        return job
+    def _get_inputfiles(self):
+        return {'input.xyz': self.mol.write(format='xyz')}
 
     def write_constraints(self, parameters):
         parameters['constraints'] = []
@@ -79,7 +48,7 @@ def write_constraints(self, parameters):
 
             if not constraint.satisfied():  # TODO: factor this out into NWChem subclass
                 raise ValueError('Constraints must be satisfied before passing to NWChem %s'
-                                 %constraint)
+                                 % constraint)
 
             cjson = {'type': constraint['desc'],
                      'value': constraint['value'].to_json()}
@@ -90,57 +59,116 @@ def write_constraints(self, parameters):
                 cjson['atomIdx2'] = constraint.a2.index
 
 
-    def finish(self, job):
-        results = json.loads(job.get_output('results.json').read())
-        return self._process_results(results)
-
-    def _process_results(self, results):
-        assert len(results['states']) == 1
-        jsonprops = results['states'][0]['calculated']
-        result = mdt.MolecularProperties(self.mol,
-                                         **self._get_properties(jsonprops))
-        return result
-
-    @staticmethod
-    def _get_properties(jsonprops):
-        props = {}
-        for name, property in jsonprops.items():
-            if isinstance(property, dict) and len(property) == 2 and \
-                            'units' in property and 'value' in property:
-                props[name] = property['value'] * u.ureg(property['units'])
-            else:
-                props[name] = property
-
-        return props
-
-    def minimize(self, nsteps=None):
-        job = self._make_minimization_job(nsteps)
-
-        return mdt.compute.run_job(job, _return_result=True)
-
-    def _make_minimization_job(self, nsteps):
-        self.prep()
-        parameters = self._jobparams.copy()
-        parameters['runType'] = 'minimization'
-        if nsteps is not None:
-            parameters['minimization_steps'] = 100
-        job = pyccc.Job(  # image=mdt.compute.get_image_path(IMAGE),
-                image=IMAGE,
-                command='run.py && getresults.py',
-                inputs={'input.xyz': self.mol.write(format='xyz'),
-                        'params.json': json.dumps(parameters)},
-                when_finished=self.finish_min,
-                name='nwchem/%s' % self.mol.name)
-        return job
+@exports
+class NWChemQMMM(NWChemQM):
+    """ Interface with NWChem package for QM/MM only. Note that this is currently only set up for
+    optimizations, and only of the QM geometry - the MM region cannot move.
+    """
+    IMAGE = 'nwchem'
+    MODELNAME = 'nwchem_qmmmm'
+    DEFAULT_PROPERTIES = ['potential_energy', 'forces', 'esp']
+    ALL_PROPERTIES = DEFAULT_PROPERTIES
+    RUNNER = 'runqmmm.py'
+    PARSER = 'getresults.py'
+    PARAMETERS = NWChemQM.PARAMETERS + [mdt.parameters.Parameter('qm_atom_indices')]
+
+    def _get_inputfiles(self):
+        crdparamfile = self._makecrdparamfile()
+        return {'nwchem.crdparams': crdparamfile}
+
+    def _makecrdparamfile(self, include_mmterms=True):
+        pmdparms = self.mol.ff.parmed_obj
+
+        lines = ['qm']
+        qmatom_idxes = set(self.params.qm_atom_indices)
+
+        def crosses_boundary(*atoms):
+            total = 0
+            inqm = 0
+            for atom in atoms:
+                total += 1
+                if atom.idx in qmatom_idxes:
+                    inqm += 1
+            return inqm != 0 and inqm < total
+
+        # write QM atoms
+        for atomidx in sorted(self.params.qm_atom_indices):
+            atom = self.mol.atoms[atomidx]
+            x, y, z = atom.position.value_in(u.angstrom)
+            lines.append('  %d %s   %24.14f  %24.14f  %24.14f' %
+                         (atom.index+1, atom.element, x, y, z))
+            qmatom_idxes.add(atom.index)
+
+        # write MM atoms
+        lines.append('end\n\nmm')
+        for atom, patm in zip(self.mol.atoms, pmdparms.atoms):
+            assert atom.index == patm.idx
+            assert atom.atnum == patm.element
+            x, y, z = atom.position.value_in(u.angstrom)
+            if atom.index not in qmatom_idxes:
+                lines.append('  %d %s   %24.14f  %24.14f  %24.14f  %24.14f'
+                             %(atom.index+1, atom.element, x, y, z, patm.charge))
+
+        lines.append('end\n\nbond\n#      i       j       k_ij             r0')
+        if include_mmterms:
+            for term in pmdparms.bonds:
+                if crosses_boundary(term.atom1, term.atom2):
+                    lines.append('  %d    %d   %20.10f    %20.10f' %
+                                 (term.atom1.idx+1, term.atom2.idx+1, term.type.k, term.type.req))
+
+        lines.append('end\n\nangle\n#      i       j       k      k_ijk           theta0')
+        if include_mmterms:
+            for term in pmdparms.angles:
+                if crosses_boundary(term.atom1, term.atom2, term.atom3):
+                    lines.append('  %d    %d   %d   %20.10f    %20.10f' %
+                                 (term.atom1.idx+1, term.atom2.idx+1, term.atom3.idx+1,
+                                  term.type.k, term.type.theteq))
+
+        lines.append('end\n\ndihedral\n'
+                     '#      i       j       k       l      k_ijkl       periodicity        phase')
+        if include_mmterms:
+            for term in pmdparms.dihedrals:
+                if crosses_boundary(term.atom1, term.atom2, term.atom3, term.atom4):
+                    lines.append('  %d    %d   %d   %d   %20.10f   %d    %20.10f' %
+                                 (term.atom1.idx+1, term.atom2.idx+1, term.atom3.idx+1, term.atom4.idx+1,
+                                  term.type.phi_k, term.type.per, term.type.phase))
+
+        lines.append('end\n\nvdw\n'
+                     '#      i       j    A_coeff         B_coeff')
+        if include_mmterms:
+            for atom1idx, atom2 in itertools.product(qmatom_idxes, pmdparms.atoms):
+                if atom2.idx in qmatom_idxes: continue
+                atom1 = pmdparms.atoms[atom1idx]
+                epsilon = np.sqrt(atom1.epsilon * atom2.epsilon)
+                if epsilon == 0: continue
+                sigma = (atom1.sigma + atom2.sigma) / 2.0
+                lj_a = 4.0 * epsilon * sigma**12
+                lj_b = 4.0 * epsilon * sigma**6
+                lines.append('  %d    %d  %20.10e   %20.10e' %
+                             (atom1.idx+1, atom2.idx+1, lj_a, lj_b))
+
+        lines.append('end\n\nscaled_vdw\n'
+                     '#      i       j    A_coeff         B_coeff          one_scnb')
+        # TODO: this part
+        lines.append('end')
+
+        return pyccc.files.StringContainer('\n'.join(lines))
+
 
     def finish_min(self, job):
-        # TODO: parse more data than just the final minimization state
-        properties = self.finish(job)
         traj = mdt.Trajectory(self.mol)
         traj.new_frame()
-        self.mol.positions = properties.positions
+
+        results = json.loads(job.get_output('results.json').read())
+        new_state = self._json_to_quantities(results['states'][0])
+
+        for iatom in sorted(self.params.qm_indices):
+            for position in new_state['positions']:
+                self.mol.atoms[iatom].position = position
+
+        properties = self._process_results(results)
+        properties.positions = self.mol.positions
         self.mol.properties = properties
         traj.new_frame()
         return traj
 
-
diff --git a/moldesign/models/openmm.py b/moldesign/models/openmm.py
index c6ab6e8..4fd1852 100644
--- a/moldesign/models/openmm.py
+++ b/moldesign/models/openmm.py
@@ -16,14 +16,28 @@
 # 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 future.utils import native_str
 
 import moldesign.molecules
 from moldesign import compute
-from moldesign.molecules import Trajectory, MolecularProperties
-from moldesign.utils import exports
-
-import moldesign.interfaces.openmm as opm
+from ..molecules import Trajectory, MolecularProperties
+from ..utils import exports
+from ..interfaces import openmm as opm
 from .base import MMBase
+from .. import parameters
+
+openmm_platform_selector = parameters.Parameter(
+        'compute_platform', 'OpenMM computing platform',
+        type=str, default='cpu', choices=['opencl', 'cuda', 'cpu', 'reference', 'auto'],
+        help_url='http://docs.openmm.org/7.1.0/userguide/library.html#platforms')
+
+numcpus = parameters.num_cpus.copy()
+numcpus.relevance = parameters.WhenParam('compute_platform', parameters.op.eq, 'cpu')
+numcpus.help = ('Sets number of threads for OpenMM CPU platform. '
+                'If 0, uses OpenMM defaults (which can be controlled '
+                'via the OPENMM_NUM_THREADS environment variable). ')
+numcpus.help_url = \
+    'http://docs.openmm.org/7.1.0/userguide/library.html#platform-specific-properties'
 
 
 @exports
@@ -32,20 +46,27 @@ class OpenMMPotential(MMBase, opm.OpenMMPickleMixin):
     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
+    Attributes:
+       sim (simtk.openmm.app.Simulation): OpenMM simulation object (once created)
     """
     # NEWFEATURE: need to set/get platform (and properties, e.g. number of threads)
     DEFAULT_PROPERTIES = ['potential_energy', 'forces']
+    PARAMETERS = MMBase.PARAMETERS + [openmm_platform_selector, numcpus]
     _CALLS_MDT_IN_DOCKER = opm.force_remote
 
     _openmm_compatible = True
 
     def __init__(self, **kwargs):
         super().__init__(**kwargs)
+        self._reset()
+
+    def _reset(self):
         self.sim = None
         self.mm_system = None
-        self._prep_integrator = 'uninitialized'
+        self.mm_integrator = None
+        self._prepped_integrator = 'uninitialized'
+        self._constraints_set = False
+        self._required_tolerance = None
 
     def get_openmm_simulation(self):
         if opm.force_remote:
@@ -74,52 +95,74 @@ def calculate(self, requests=None):
                                     forces=opm.simtk2pint(state.getForces(), flat=False))
         return props
 
-    def prep(self, force=False):
-        """
-        Drive the construction of the openmm simulation
-        This will rebuild this OpenMM simulation if: A) it's not built yet, or B)
-        there's a new integrator
+    def prep(self):
+        """ Construct the OpenMM simulation objects
+
+        Note:
+            An OpenMM simulation object consists of both the system AND the integrator. This routine
+            therefore constructs both. If self.mol does not use an OpenMM integrator, we create
+            an OpenMM simulation with a "Dummy" integrator that doesn't ever get used.
         """
         if opm.force_remote:
             return True
+
         from simtk.openmm import app
 
-        # TODO: automatically set _prepped to false if the model or integration parameters change
-        if not force:
-            if self._prepped and self._prep_integrator == self.mol.integrator:
-                return
+        if getattr(self.mol.integrator, '_openmm_compatible', False):
+            _prepped = (self._prepped and self.mol.integrator._prepped and
+                        self.mol.integrator is self._prepped_integrator)
+            setup_integrator = True
+        else:
+            _prepped = self._prepped
+            setup_integrator = False
 
+        if _prepped:
+            return
+
+        self._reset()
         system_params = self._get_system_params()
         self.mm_system = self.mol.ff.parmed_obj.createSystem(**system_params)
 
-        if self.mol.integrator is None:
-            integrator = self._make_dummy_integrator()
+        if setup_integrator:
+            try:
+                self._set_constraints()
+            except moldesign.NotSupportedError as exc:
+                print("Warning: dynamics not supported: %s" % exc.args[0])
+            self.mm_integrator = self.mol.integrator.get_openmm_integrator()
         else:
-            integrator = self.mol.integrator.get_openmm_integrator()
+            self.mm_integrator = self._make_dummy_integrator()
+
+        platform, platform_properties = self._get_platform()
+
+        if self._required_tolerance:
+            self.mm_integrator.setConstraintTolerance(float(self._required_tolerance))
+        self.sim = app.Simulation(self.mol.ff.parmed_obj.topology,
+                                  self.mm_system,
+                                  self.mm_integrator,
+                                  platform=platform,
+                                  platformProperties=platform_properties)
+
+        if setup_integrator:
+            self.mol.integrator.energy_model = self
+            self.mol.integrator.sim = self.sim
+            self.mol.integrator._prepped = True
 
-        self._set_constraints()
-        self.sim = app.Simulation(self.mol.ff.parmed_obj.topology, self.mm_system, integrator)
         self._prepped = True
+        self._prepped_integrator = self.mol.integrator
         print('Created OpenMM kernel (Platform: %s)' % self.sim.context.getPlatform().getName())
-        self._prep_integrator = self.mol.integrator
-
-    def reset_constraints(self):
-        self._set_constraints()
 
     def minimize(self, **kwargs):
         if self.constraints_supported():
             traj = self._minimize(**kwargs)
-
             if opm.force_remote or (not kwargs.get('wait', False)):
                 self._sync_remote(traj.mol)
                 traj.mol = self.mol
-
             return traj
         else:
             return super().minimize(**kwargs)
 
     def _sync_remote(self, mol):
-        # TODO: this is a hack to update the object after a minimization
+        # TODO: this is a hack to update the molecule object after a minimization
         #        We need a better pattern for this, ideally one that doesn't
         #        require an explicit wrapper like this - we shouldn't have to copy
         #        the properties over manually
@@ -142,7 +185,7 @@ def _minimize(self, nsteps=500,
                [energy/length]
         """
 
-        # NEWFEATURE: write/find an openmm "integrator" to do this minimization
+        # NEWFEATURE: write/find an openmm "integrator" to do this minimization.
         # openmm doesn't work with small step numbers, and doesn't support
         # callbacks during minimization, so frame_interval is disabled.
         if frame_interval is not None:
@@ -164,19 +207,25 @@ def _minimize(self, nsteps=500,
 
     def constraints_supported(self):
         """ Check whether this molecule's constraints can be enforced in OpenMM
+
+        This sort of overlaps with _set_constraints, but doesn't have dependencies on OpenMM
         """
         for constraint in self.mol.constraints:
-            if constraint.desc not in ('position', 'distance'):
+            if constraint.desc not in ('position', 'distance', 'hbonds'):
                 return False
         else:
             return True
 
-    #################################################
-    # "Private" methods for managing OpenMM are below
     def _set_constraints(self):
+        if self._constraints_set:
+            return
         system = self.mm_system
         fixed_atoms = set()
 
+        # openmm uses a global tolerance, calculated as ``constraint_violation/constraint_dist``
+        # (since only distance constraints are supported). Here we calculate the necessary value
+        required_tolerance = None
+
         # Constrain atom positions
         for constraint in self.mol.constraints:
             if constraint.desc == 'position':
@@ -192,6 +241,17 @@ def _set_constraints(self):
                                      constraint.a2.index,
                                      opm.pint2simtk(constraint.value))
 
+                if required_tolerance is None:
+                    required_tolerance = 1e-5
+                required_tolerance = min(required_tolerance, constraint.tolerance/constraint.value)
+
+            elif constraint.desc == 'hbonds':
+                continue  # already dealt with at system creation time
+
+            else:
+                raise moldesign.NotSupportedError("OpenMM does not support '%s' constraints" %
+                                                  constraint.desc)
+
         # Workaround for OpenMM issue: can't have an atom that's both
         # fixed *and* has a distance constraint. If both atoms in the distance constraint are
         # also fixed, then we can just remove the constraint
@@ -211,6 +271,9 @@ def _set_constraints(self):
                 else:
                     ic += 1
 
+        self._constraints_set = True
+        self._required_tolerance = required_tolerance
+
     @staticmethod
     def _make_dummy_integrator():
         from simtk import unit as stku
@@ -261,7 +324,9 @@ def _get_system_params(self):
         nonbonded_names = {'nocutoff': app.NoCutoff,
                            'ewald': app.Ewald,
                            'pme': app.PME,
-                           'cutoff': app.CutoffPeriodic if self.params.periodic else app.CutoffNonPeriodic}
+                           'cutoff': (app.CutoffPeriodicif
+                                      if self.params.periodic
+                                      else app.CutoffNonPeriodic)}
         implicit_solvent_names = {'obc': app.OBC2,
                                   'obc1': app.OBC1,
                                   None: None}
@@ -270,7 +335,7 @@ def _get_system_params(self):
                              nonbondedCutoff=opm.pint2simtk(self.params.cutoff),
                              implicitSolvent=implicit_solvent_names[self.params.implicit_solvent])
 
-        system_params['rigidWater'] = False
+        system_params['rigidWater'] = False  # not currently supported (because I'm lazy)
         system_params['constraints'] = None
         if self.mol.integrator is not None:
             if self.mol.integrator.params.get('constrain_water', False):
@@ -278,10 +343,40 @@ def _get_system_params(self):
             if self.mol.integrator.params.get('constrain_hbonds', False):
                 system_params['constraints'] = app.HBonds
 
+        # Deal with h-bonds listed in molecular constraints
+        for constraint in self.mol.constraints:
+            if constraint.desc == 'hbonds':
+                system_params['constraints'] = app.HBonds
+                break
+
         return system_params
 
+    def _get_platform(self):
+        from simtk import openmm
+
+        preference = ['CUDA', 'OpenCL', 'CPU', 'Reference']
+        from_lower = {x.lower(): x for x in preference}
+
+        properties = {}
+
+        if self.params.compute_platform.lower() == 'auto':
+            for platname in preference:
+                try:
+                    platform = openmm.Platform.getPlatformByName(platname)
+                except Exception:  # it just throws "Exception" unfortunately
+                    continue
+                else:
+                    self.params.compute_platform = platname.lower()
+                    break
+
+            raise moldesign.NotSupportedError("Likely OpenMM installation error. "
+                                              "none of the expected platforms were found: "
+                                              + ', '.join(preference))
+        else:
+            platform = openmm.Platform.getPlatformByName(from_lower[self.params.compute_platform])
+
+        if self.params.compute_platform == 'cpu' and self.params.num_cpus > 0:
+            # need to use native_strs here or the swig interface gets confused
+            properties[native_str('Threads')] = native_str(self.params.num_cpus)
 
-def list_openmmplatforms():
-    from simtk import openmm
-    return [openmm.Platform.getPlatform(ip).getName()
-            for ip in range(openmm.Platform.getNumPlatforms())]
+        return platform, properties
diff --git a/moldesign/models/pyscf.py b/moldesign/models/pyscf.py
index 7b82488..7a97417 100644
--- a/moldesign/models/pyscf.py
+++ b/moldesign/models/pyscf.py
@@ -453,11 +453,12 @@ def _get_ao_basis_functions(self):
                     n = int(''.join(x for x in label[2] if x.isdigit()))
 
                     primitives = [orbitals.SphericalGaussian(atom.position.copy(),
-                                                       exp, n, l, m,
-                                                       coeff=coeff[ictr])
+                                                             exp, n, l, m,
+                                                             coeff=coeff[ictr])
                                   for exp, coeff in zip(exps, coeffs)]
-                    bfs.append(orbitals.AtomicBasisFunction(atom, n=n, l=angular, m=m,
-                                                      primitives=primitives))
+                    bfs.append(orbitals.AtomicBasisFunction(atom,
+                                                            n=n, l=angular, m=m,
+                                                            primitives=primitives))
 
         return bfs
 
diff --git a/moldesign/models/qmmm.py b/moldesign/models/qmmm.py
new file mode 100644
index 0000000..4f0c5f6
--- /dev/null
+++ b/moldesign/models/qmmm.py
@@ -0,0 +1,207 @@
+# 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 ..molecules import MolecularProperties
+from ..utils import exports
+
+from .base import QMMMBase
+
+
+class QMMMEmbeddingBase(QMMMBase):
+    """ Abstract class for standard QM/MM embedding models.
+
+    To use any of this classes' subclasses, the MM models must support the ability to
+    calculate the internal energies and interaction energies between subsystems,
+    using the ``calculation_groups`` parameter.
+    """
+
+    def __init__(self, *args, **kwargs):
+        super(QMMMEmbeddingBase, self).__init__(*args, **kwargs)
+        self.qmmol = None
+        self.mmmol = None
+        self.qm_atoms = None
+        self.qm_link_atoms = None
+        self._qm_index_set = None
+
+    # TODO: add `qm_atom_indices` to QMMMBase parameters
+
+    def calculate(self, requests):
+        self.prep()
+
+        self.mmmol.positions = self.mol.positions
+        self._set_qm_positions()
+
+        qmprops = self.qmmol.calculate(requests)
+        mmprops = self.mmmol.calculate(requests)
+
+        potential_energy = mmprops.potential_energy+qmprops.potential_energy
+        forces = mmprops.forces.copy()
+        for iatom, realatom in enumerate(self.qm_atoms):
+            forces[realatom.index] = qmprops.forces[iatom]
+        for atom in self.qm_link_atoms:
+            self._distribute_linkatom_forces(forces, atom)
+
+        properties = MolecularProperties(self.mol,
+                                         mmprops=mmprops,
+                                         qmprops=qmprops,
+                                         potential_energy=potential_energy,
+                                         forces=forces)
+        if 'wfn' in qmprops:
+            properties.wfn = qmprops.wfn
+
+        return properties
+
+    def prep(self):
+        if self._prepped:
+            return None
+
+        self.params.qm_atom_indices.sort()
+        self.qm_atoms = [self.mol.atoms[idx] for idx in self.params.qm_atom_indices]
+        self._qm_index_set = set(self.params.qm_atom_indices)
+
+        self.qmmol = self._setup_qm_subsystem()
+
+        self.mmmol = mdt.Molecule(self.mol,
+                                  name='%s MM subsystem' % self.mol.name)
+        self.mol.ff.copy_to(self.mmmol)
+        self._turn_off_qm_forcefield(self.mmmol.ff)
+        self.mmmol.set_energy_model(self.params.mm_model)
+
+        self._prepped = True
+        return True
+
+    def _setup_qm_subsystem(self):
+        raise NotImplemented("%s is an abstract class, use one of its subclasses"
+                             % self.__class__.__name__)
+
+    def _turn_off_qm_forcefield(self, ff):
+        self._remove_internal_qm_bonds(ff.parmed_obj)
+        self._exclude_internal_qm_ljterms(ff.parmed_obj)
+
+    def _exclude_internal_qm_ljterms(self, pmdobj):
+        # Turn off QM/QM LJ interactions (must be done AFTER _remove_internal_qm_bonds)
+        numqm = len(self.params.qm_atom_indices)
+        for i in range(numqm):
+            for j in range(i+1, numqm):
+                pmdobj.atoms[i].exclude(pmdobj.atoms[j])
+
+    def _remove_internal_qm_bonds(self, pmdobj):
+        for i, iatom in enumerate(self.params.qm_atom_indices):
+            pmdatom = pmdobj.atoms[iatom]
+            allterms = ((pmdatom.bonds, 2), (pmdatom.angles, 3),
+                        (pmdatom.dihedrals, 4), (pmdatom.impropers, 4))
+
+            for termlist, numatoms in allterms:
+                for term in termlist[:]:  # make a copy so it doesn't change during iteration
+                    if self._term_in_qm_system(term, numatoms):
+                        term.delete()
+
+    @staticmethod
+    def _distribute_linkatom_forces(fullforces, linkatom):
+        """ Distribute forces according to the apparently indescribable and unciteable "lever rule"
+        """
+        # TODO: CHECK THIS!!!!
+
+        mmatom = linkatom.metadata.mmatom
+        qmatom = linkatom.metadata.mmpartner
+        dfull = mmatom.distance(qmatom)
+        d_mm = linkatom.distance(mmatom)
+
+        p = (dfull - d_mm)/dfull
+        fullforces[qmatom.index] += p*linkatom.force
+        fullforces[mmatom.index] += (1.0-p) * linkatom.force
+
+    def _set_qm_positions(self):
+        for qmatom, realatom in zip(self.qmmol.atoms, self.qm_atoms):
+            qmatom.position = realatom.position
+        mdt.helpers.qmmm.set_link_atom_positions(self.qm_link_atoms)
+
+    def _term_in_qm_system(self, t, numatoms):
+        """ Check if an FF term is entirely within the QM subsystem """
+        for iatom in range(numatoms):
+            attrname = 'atom%i' % (iatom + 1)
+            if not getattr(t, attrname).idx in self._qm_index_set:
+                return True
+        else:
+            return False
+
+
+@exports
+class MechanicalEmbeddingQMMM(QMMMEmbeddingBase):
+    """
+    Handles _non-covalent_ QM/MM with mechanical embedding.
+
+    No electrostatic interactions will be calculated between the QM and MM subsystems.
+    No covalent bonds are are allowed between the two susbystems.
+    """
+    def prep(self):
+        if not super(MechanicalEmbeddingQMMM, self).prep():
+            return  # was already prepped
+
+        # Set QM partial charges to 0
+        self.mmmol.energy_model._prepped = False
+        pmdobj = self.mmmol.ff.parmed_obj
+        for i, iatom in enumerate(self.params.qm_atom_indices):
+            pmdatom = pmdobj.atoms[iatom]
+            pmdatom.charge = 0.0
+
+    def _setup_qm_subsystem(self):
+        """ QM subsystem for mechanical embedding is the QM atoms + any link atoms
+        """
+        qm_atoms = [self.mol.atoms[iatom] for iatom in self.params.qm_atom_indices]
+        self.qm_link_atoms = mdt.helpers.qmmm.create_link_atoms(self.mol, qm_atoms)
+        qmmol = mdt.Molecule(qm_atoms + self.qm_link_atoms,
+                             name='%s QM subsystem' % self.mol.name)
+        for real_atom, qm_atom in zip(self.qm_atoms, qmmol.atoms):
+            qm_atom.metadata.real_atom = real_atom
+        qmmol.set_energy_model(self.params.qm_model)
+        return qmmol
+
+
+@exports
+class ElectrostaticEmbeddingQMMM(QMMMEmbeddingBase):
+    """ Handles _non-covalent_ QM/MM with electrostaic embedding.
+    No bonds allowed across the QM/MM boundaries.
+
+    To support this calculation type, the QM model must support the ability to denote
+    a subset of atoms as the "QM" atoms, using the ``qm_atom_indices`` parameter. 
+
+    To support this calculation type, the QM model must support the ability to denote
+    a subset of atoms as the "QM" atoms, using the ``qm_atom_indices`` parameter. 
+    The MM models must support the ability to turn of _internal_ interactions for 
+    a certain subset of the system, using the ``no_internal_calculations`` parameter.
+    """
+
+    def prep(self):
+        if not super(ElectrostaticEmbeddingQMMM, self).prep():
+            return  # was already prepped
+
+        if not self.params.qm_model.supports_parameter('qm_atom_indices'):
+            raise TypeError('Supplied QM model ("%s") does not support QM/MM'
+                % self.params.qm_model.__name__)
+
+    def _setup_qm_subsystem(self):
+        qmmol = mdt.Molecule(self.mol)
+        self.mol.ff.copy_to(qmmol)
+
+        self.qm_link_atoms = mdt.helpers.qmmm.create_link_atoms(self.mol, self.qm_atoms)
+        if self.qm_link_atoms:
+            raise ValueError('The %s model does not support link atoms' % self.__class__.__name__)
+
+        qmmol.set_energy_model(self.params.qm_model)
+        qmmol.energy_model.params.qm_atom_indices = self.params.qm_atom_indices
+        return qmmol
+
+
diff --git a/moldesign/molecules/bonds.py b/moldesign/molecules/bonds.py
index ad79012..530defe 100644
--- a/moldesign/molecules/bonds.py
+++ b/moldesign/molecules/bonds.py
@@ -1,3 +1,5 @@
+# coding: utf-8
+
 from __future__ import print_function, absolute_import, division
 from future.builtins import *
 from future import standard_library
@@ -16,8 +18,13 @@
 # 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 past.builtins import basestring
+
+import numpy as np
 
 from . import toplevel
+from .. import units as u
+from .. import mathutils
 
 
 @toplevel
@@ -41,11 +48,11 @@ class Bond(object):
         a2 (Atom): Second atom in the bond; assigned so that ``self.a2.index > self.a1.index``
         order (int): bond order (can be ``None``); not used in comparisons
     """
+    SYMBOLS = {1: u'-', 2: u'=', 3: u'≡'}
+
     def __init__(self, a1, a2, order=None):
         if a1.molecule is not a2.molecule:
             raise ValueError('Cannot create bond for atoms in different molecules.')
-        else:
-            self.molecule = a1.molecule
 
         if a1.index is not None and a2.index is not None and a1.index > a2.index:
             a1, a2 = a2, a1
@@ -57,6 +64,18 @@ def __init__(self, a1, a2, order=None):
         else:
             self.order = order
 
+    def __str__(self):
+        return "%s bond between %s and %s (order: %s)" % (self.type,
+                                                          self.a1._shortstr(), self.a2._shortstr(),
+                                                          self.order)
+
+    def __repr__(self):
+        return "<%s>" % self
+
+    @property
+    def type(self):
+        return self.a1.symbol + self.SYMBOLS.get(self.order, u'?̶') + self.a2.symbol
+
     def __eq__(self, other):
         return (self.a1 is other.a1) and (self.a2 is other.a2)
 
@@ -93,6 +112,61 @@ def name(self):
         return '{a1.name} (#{a1.index}) - {a2.name} (#{a2.index}) (order: {order})'.format(
                         a1=self.a1, a2=self.a2, order=self.order)
 
+    @property
+    def molecule(self):
+        """moldesign.Molecule: molecule this bond belongs to (or None if not assigned
+
+        Raises:
+            ValueError: if the atoms are assigned to different molecules
+        """
+        if self.a1.molecule is not self.a2.molecule:
+            raise ValueError("Atoms in %s belong to different molecules" % self)
+        else:
+            return self.a1.molecule
+
+    @property
+    def midpoint(self):
+        return (self.a1.position + self.a2.position) / 2.0
+
+    def align(self, other, centered=True):
+        """ Rotates the entire molecule to align this bond with another object.
+
+        Args:
+            other (str or Vector[len=3] or Bond): Object to align this bond with, which may be:
+               - a string: 'x', 'y', or 'z',
+               - a len-3 vector, or
+               - another :class:`Bond` object
+            centered (bool): if True (default), center this bond at the origin OR the midpoint of
+             the other bond
+        """
+        mol = self.molecule
+
+        centering = -self.midpoint
+
+        if isinstance(other, Bond):
+            direction = (other.a2.position - other.a1.position).normalized()
+            if centered:
+                centering += other.midpoint
+
+        elif isinstance(other, basestring):
+            arr = np.zeros(3)
+            arr[DIMLABELS[other]] = 1.0
+            direction = arr
+
+        else:
+            direction = other
+
+        target = mathutils.normalized(u.array(direction))
+        vec = (self.a2.position - self.a1.position).normalized()
+
+        angle, normal = mathutils.alignment_rotation(vec, target)
+
+        if centered:
+            mol.positions += centering
+
+        if abs(mathutils.normalize_angle(angle)) > 1e-3 * u.degrees:
+            mol.rotate(angle, normal, center=self.midpoint)
+
     @property
     def ff(self):
         """mdt.forcefield.BondTerm: the force-field term for this bond (or ``None`` if no
@@ -102,3 +176,5 @@ def ff(self):
             return self.molecule.ff.get_bond_term(self)
         else:
             return None
+
+DIMLABELS = {'x': 0, 'y': 1, 'z':2}
diff --git a/moldesign/molecules/molecule.py b/moldesign/molecules/molecule.py
index 3c7d2b5..6cb6eb1 100644
--- a/moldesign/molecules/molecule.py
+++ b/moldesign/molecules/molecule.py
@@ -121,6 +121,24 @@ def constrain_dihedral(self, atom1, atom2, atom3, atom4, angle=None):
         self._reset_methods()
         return self.constraints[-1]
 
+    def constrain_hbonds(self):
+        """ Constrain h-bonds in this molecule to their equilibrium forcefield values.
+
+        For molecules with an associated forcefield, this method adds a constraint to the molecule
+        that fixes all the lengths of all bonds that involve at least one hydrogen atom. The bond
+        lengths are constrained to their equilibrium forcefield values.
+
+        Note:
+            This can only be applied if the molecule is associated with a forcefield.
+
+        Returns:
+            moldesign.geom.HBondConstraint: constraint object
+        """
+        from moldesign import geom
+        self.constraints.append(geom.constraints.HBondsConstraint(self))
+        self._reset_methods()
+        return self.constraints[-1]
+
 
 class MolPropertyMixin(object):
     """ Functions for calculating and accessing molecular properties.
@@ -399,7 +417,7 @@ class MolTopologyMixin(object):
 
     Note:
         This is a mixin class designed only to be mixed into the :class:`Molecule` class. Routines
-        are separated are here for code organization only - they could be included in the main
+        are here for code organization only - they could be included in the main
         Atom class without changing any functionality
     """
     def copy(self, name=None):
@@ -422,6 +440,9 @@ def copy(self, name=None):
         newintegrator = self._copy_method(newmol, 'integrator')
         if newintegrator is not None:
             newmol.set_integrator(newintegrator)
+        if self.ff is not None:
+            self.ff.copy_to(newmol)
+        newmol.constraints = [c.copy(newmol) for c in self.constraints]
         return newmol
 
     def _copy_method(self, newmol, methodname):
@@ -929,7 +950,6 @@ def _reset_methods(self):
         need to know about
         """
         # TODO: what should this do with the property object?
-        # TODO: handle duplicate constraints (this happens a lot, and is bad)
         if self.energy_model is not None:
             self.energy_model._prepped = False
         if self.integrator is not None:
@@ -1054,8 +1074,9 @@ def __init__(self, atomcontainer,
         self.name = 'uninitialized molecule'
         self._defres = None
         self._defchain = None
+        self._constraints = None
         self.pdbname = pdbname
-        self.constraints = utils.ExclusiveList(key=utils.methodcaller('_constraintsig'))
+        self.constraints = []
         self.energy_model = None
         self.integrator = None
         self.metadata = metadata
@@ -1113,6 +1134,14 @@ def __repr__(self):
     def __str__(self):
         return 'Molecule: %s' % self.name
 
+    @property
+    def constraints(self):
+        return self._constraints
+
+    @constraints.setter
+    def constraints(self, val):
+        self._constraints = utils.ExclusiveList(val, key=utils.methodcaller('_constraintsig'))
+
     def _repr_markdown_(self):
         """A markdown description of this molecule.
 
diff --git a/moldesign/molecules/trajectory.py b/moldesign/molecules/trajectory.py
index 7b9f373..948d06d 100644
--- a/moldesign/molecules/trajectory.py
+++ b/moldesign/molecules/trajectory.py
@@ -54,10 +54,12 @@ class Frame(utils.DotDict):
         >>> assert starting_frame.minimization_step == 0
     """
     def __init__(self, traj, frameidx):
+        super().__init__()
         self.traj = traj
         self.frameidx = frameidx
-        super().__init__(_dynamic=False)
         for key in self.traj.properties:
+            if key == 'frameidx':
+                continue
             self[key] = getattr(traj, key)[self.frameidx]
 
     def __str__(self):
@@ -101,7 +103,7 @@ def force(self):
     def _arrayslice(self, attr):
         return getattr(self.traj, attr)[:, self.index, :]
 
-    def __getattr__(self, item):  # TODO: remove and replace all __getattr__
+    def __getattr__(self, item):
         if item in ('traj', 'index', 'real_atom'):
             raise AttributeError('_TrajAtom.%s not assigned (pickle issue?)' % item)
 
@@ -134,7 +136,7 @@ def kinetic_energy(self):
         for frame in self.frames:
             if 'momenta' in frame:
                 energies.append(
-                    helpers.kinetic_energy(frame.momenta, self.mol.dim_masses))
+                    helpers.kinetic_energy(frame.momenta, self.mol.masses))
             else:
                 convert_units = False
                 energies.append(None)
@@ -356,8 +358,8 @@ def _new_property(self, key, value):
           2) resizeable MdtQuantity array
           3) list
 
-        The list of properties will be backfilled with ``None`` if this property wasn't already
-        present
+        If this property wasn't already present, we will add it to all previous frames with a
+        value of ``None``
         """
         assert key not in self.properties
 
@@ -367,7 +369,7 @@ def _new_property(self, key, value):
         else:
             try:
                 proplist = self.unit_system.convert(u.array([value]))
-            except TypeError:
+            except (TypeError, u.UndefinedUnitError):
                 proplist = [value]
             else:
                 proplist.make_resizable()
diff --git a/moldesign/orbitals/wfn.py b/moldesign/orbitals/wfn.py
index 69e603e..2e4e929 100644
--- a/moldesign/orbitals/wfn.py
+++ b/moldesign/orbitals/wfn.py
@@ -21,6 +21,7 @@
 from . import MolecularOrbitals
 from ..utils import DotDict
 
+
 class ElectronicWfn(object):
     """ Stores the results of a quantum chemistry calculation.
 
@@ -107,6 +108,9 @@ def run_nbo(self, **kwargs):
         nbo_interface.run_nbo(self.mol, **kwargs)
 
     def add_orbitals(self, orbs, orbtype='canonical', **kwargs):
+        for orb in orbs:
+            if orb.wfn is None:
+                orb.wfn = self
         mo_object = MolecularOrbitals(orbs,
                                       wfn=self,
                                       orbtype=orbtype)
diff --git a/moldesign/parameters.py b/moldesign/parameters.py
index d312a90..cedff6d 100644
--- a/moldesign/parameters.py
+++ b/moldesign/parameters.py
@@ -24,9 +24,11 @@
 notebook interfaces to configure various techniques.
 """
 import operator as op
+import copy
 
 from . import units as u
 from . import utils
+from .utils import named_dict
 
 
 def isin(a, b): return a in b
@@ -77,7 +79,8 @@ def __init__(self, name,
                  default=None,
                  choices=None,
                  help_url=None,
-                 relevance=None):
+                 relevance=None,
+                 help=None):
         self.name = name
         self.displayname = utils.if_not_none(short_description, name)
         self.value = None
@@ -85,6 +88,7 @@ def __init__(self, name,
         self.choices = utils.if_not_none(choices, [])
         self.type = type
         self.help_url = help_url
+        self.help = help
         if isinstance(type, u.MdtQuantity):
             type = type.units
         if isinstance(type, u.MdtUnit):
@@ -106,18 +110,13 @@ def __repr__(self):
         except (KeyError, AttributeError):
             return '<%s at %x - exception in __repr__>' % (type(self), id(self))
 
+    def copy(self):
+        """ Make a copy of this parameter (usually to modify it for a given method)
 
-
-# TODO - make this ordered as well as dotted
-def named_dict(l):
-    return utils.DotDict((i.name, i) for i in l)
-
-model_parameters = named_dict([
-    Parameter('subsystem')
-])
-
-FORCEFIELDS = []
-PERIODICITIES = [False, 'box']
+        Returns:
+            Parameter: a copy of this parameter type
+        """
+        return copy.deepcopy(self)
 
 
 mm_model_parameters = named_dict([
@@ -134,7 +133,7 @@ def named_dict(l):
     Parameter('solvent_dielectric', 'Solvent dielectric constant',
               default=78.5, type=float),
     Parameter('ewald_error', 'Ewald error tolerance', default=0.0005, type=float),
-    Parameter('periodic', 'Periodicity', default=False, choices=PERIODICITIES)
+    Parameter('periodic', 'Periodicity', default=False, choices=[False, 'box'])
 ])
 
 
@@ -196,6 +195,8 @@ def named_dict(l):
     Parameter('collision_rate', 'Thermal collision rate', default=1.0/u.ps, type=1/u.ps)
 ])
 
+num_cpus = Parameter('num_cpus', 'Number of CPUs (0=unlimited)', default=0, type=int)
+
 ground_state_properties = ['potential_energy',
                            'forces',
                            'dipole_moment',
diff --git a/moldesign/tools/__init__.py b/moldesign/tools/__init__.py
index 20f3710..174cc4a 100644
--- a/moldesign/tools/__init__.py
+++ b/moldesign/tools/__init__.py
@@ -4,4 +4,4 @@ def toplevel(o):
 __all__ = []
 
 from .topology import *
-from .build import *
\ No newline at end of file
+from .build import *
diff --git a/moldesign/units/constants.py b/moldesign/units/constants.py
index b282ef3..31cd5ce 100644
--- a/moldesign/units/constants.py
+++ b/moldesign/units/constants.py
@@ -19,6 +19,8 @@
 
 from .quantity import *
 
+dimensionless = ureg.dimensionless
+
 # Constants
 unity = ureg.angstrom / ureg.angstrom
 imi = 1.0j
diff --git a/moldesign/units/quantity.py b/moldesign/units/quantity.py
index abda408..2e5f98f 100644
--- a/moldesign/units/quantity.py
+++ b/moldesign/units/quantity.py
@@ -16,16 +16,18 @@
 # 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 past.builtins import basestring
+
 import operator
 import copy
 from os.path import join, abspath, dirname
-import numbers
 
 import numpy as np
-from pint import UnitRegistry, set_application_registry, DimensionalityError
+from pint import UnitRegistry, set_application_registry, DimensionalityError, UndefinedUnitError
 
 from ..utils import ResizableArray
 
+
 # Set up pint's unit definitions
 ureg = UnitRegistry()
 unit_def_file = join(abspath(dirname(__file__)), '../_static_data/pint_atomic_units.txt')
@@ -40,6 +42,40 @@ class MdtUnit(ureg.Unit):
     def __reduce__(self):
         return _get_unit, (str(self),)
 
+    def convert(self, value):
+        """ Returns quantity converted to these units
+
+        Args:
+            value (MdtQuantity or Numeric): value to convert
+
+        Returns:
+            MdtQuantity: converted value
+
+        Raises:
+            DimensionalityError: if the quantity does not have these units' dimensionality
+        """
+        if hasattr(value, 'to'):
+            return value.to(self)
+        elif self.dimensionless:
+            return value * self
+        else:
+            raise DimensionalityError('Cannot convert "%s" to units of "%s"' % (value, self))
+
+    def value_of(self, value):
+        """ Returns numeric value of the quantity in these units
+
+        Args:
+            value (MdtQuantity or Numeric): value to convert
+
+        Returns:
+            Numeric: value in this object's units
+
+        Raises:
+            DimensionalityError: if the quantity does not have these units' dimensionality
+        """
+        v = self.convert(value)
+        return v.magnitude
+
 
 def _get_unit(unitname):
     """pickle helper for deserializing MdtUnit objects"""
@@ -86,32 +122,23 @@ def __deepcopy__(self, memo):
     def __hash__(self):
         return hash((self._magnitude, str(self.units)))
 
-    # This doesn't deal with length specs correctly (pint's doesn't either though)
-    #def __format__(self, fmt):
-    #    fmtstring = '{m:%s} {u}' % fmt
-    #    try:
-    #        return fmtstring.format(m=self.magnitude,
-    #                                u=self.units)
-    #    except:
-    #        return super().__format__(fmt)
-
     def __setitem__(self, key, value):
-        # Overrides pint's built-in version of this ... this is apparently way faster
-        try:
+        from . import array as quantityarray
+
+        try:  # Speed up item assignment by overriding pint's implementation
             if self.units == value.units:
                 self.magnitude[key] = value._magnitude
             else:
                 self.magnitude[key] = value.value_in(self.units)
         except AttributeError:
-            if not hasattr(value, 'value_in'):  # deal with missing `value_in` method
-                if self.dimensionless:  # case 1: this is OK if self is dimensionless
-                    self.magnitude[key] = value
-                elif not isinstance(value, numbers.Number):  # case 2: this is not a number
-                    raise TypeError('"%s" is not a valid numeric value' % value)
-                else:  # case 3: wrong units
-                    raise DimensionalityError(self.units, ureg.dimensionless)
-            else:  # case 3: attribute error is unrelated to this
-                raise
+            if isinstance(value, basestring):
+                raise TypeError("Cannot assign units to a string ('%s')"%value)
+
+            try:  # fallback to pint's implementation
+                super().__setitem__(key, value)
+            except (TypeError, ValueError):
+                # one last ditch effort to create a more well-behaved object
+                super().__setitem__(key, quantityarray(value))
 
     def __eq__(self, other):
         return self.compare(other, operator.eq)
@@ -155,18 +182,28 @@ def get_units(self):
             return 1.0
 
     def norm(self):
-        """Compute norm but respect units"""
+        """L2-norm of this object including units
+
+        Returns:
+            Scalar: L2-norm
+        """
         units = self.get_units()
         return units * np.linalg.norm(self._magnitude)
 
     def normalized(self):
-        return self/self.norm()
+        """ Normalizes a vector or matrix
+
+        Returns:
+            np.ndarray: L2-normalized copy of this array (no units)
+        """
+        from ..mathutils import normalized
+        return normalized(self.magnitude)
 
     def dot(self, other):
         """ Dot product that correctly multiplies units
 
         Returns:
-            MdtQuantity
+            Array
         """
         if hasattr(other, 'get_units'):
             units = self.get_units() * other.get_units()
@@ -175,6 +212,12 @@ def dot(self, other):
         return units * np.dot(self, other)
 
     def cross(self, other):
+        """ Cross product that correctly multiplies units
+
+        Returns:
+            Array
+        """
+
         if hasattr(other, 'get_units'):
             units = self.get_units() * other.get_units()
         else:
@@ -182,10 +225,21 @@ def cross(self, other):
         return units * np.cross(self, other)
 
     def ldot(self, other):
-        """
-        Left-multiplication version of dot.
-        Use this to preserve units (built-in numpy versions don't)
-        getting hackier ...
+        """ Left-multiplication version of dot that correctly multiplies units
+
+        This is mathematically equivalent to ``other.dot(self)``, but preserves units even if ``other``
+        is a plain numpy array
+
+        Args:
+            other (MdtQuantity or np.ndarray): quantity to take the dot product with
+
+        Examples:
+            >>> mat1 = np.ones((3,2))
+            >>> vec1 = np.array([-3.0,2.0]) * u.angstrom
+            >>> vec1.ldot(mat1)
+            <Quantity([-1. -1. -1.], 'ang')>
+            >>> # This won't work because "mat1", a numpy array, doesn't respect units
+            >>> mat1.dot(vec1)
         """
         if hasattr(other, 'get_units'):
             units = self.get_units() * other.get_units()
@@ -260,7 +314,7 @@ def extend(self, items):
 ureg.Unit = MdtUnit
 
 # These synonyms are here solely so that we can write descriptive docstrings
-# TODO: use typing module to turn these into real abstract types
+# TODO: use typing module to turn these into real abstract types, with dimensional parameterization
 
 class Scalar(MdtQuantity):
     """ A scalar quantity (i.e., a single floating point number) with attached units
@@ -270,24 +324,24 @@ def __init__(self, *args):
 
 
 class Vector(MdtQuantity):
-    """ A vector quantity (i.e., a list of floats) with attached units, which behaves like a
-    1-dimensional numpy array
+    """ A vector quantity (i.e., a list of floats) with attached units that behaves like a
+    1-dimensional numpy array with units
     """
     def __init__(self, *args):
         raise NotImplementedError('This is an abstract class - use MdtQuantity instead')
 
 
 class Array(MdtQuantity):
-    """ A matrix quantity (i.e., a matrix of floats) with attached units, which behaves like a
-    2-dimensional numpy array
+    """ A matrix quantity (i.e., a matrix of floats) with attached units that behaves like a
+    2-dimensional numpy array with units
     """
     def __init__(self, *args):
         raise NotImplementedError('This is an abstract class - use MdtQuantity instead')
 
 
 class Tensor(MdtQuantity):
-    """ A vector quantity (i.e., a list of floats) with attached units, which behaves like a
-    multidimensional numpy array
+    """ A multidimensional array of floats with attached units that behaves like a
+    multidimensional numpy array with units
     """
     def __init__(self, *args):
         raise NotImplementedError('This is an abstract class - use MdtQuantity instead')
diff --git a/moldesign/units/tools.py b/moldesign/units/tools.py
index 0cddfa5..7a0f6b0 100644
--- a/moldesign/units/tools.py
+++ b/moldesign/units/tools.py
@@ -39,6 +39,22 @@ def unitsum(iterable):
     return g0
 
 
+def dot(a1, a2):
+    """ Dot product that respects units
+
+    Args:
+        a1 (MdtQuantity or np.ndarray): First term in dot product
+        a2 (MdtQuantity or np.ndarray): Second term in dot product
+
+    Returns:
+        MdtQuantity or np.ndarray: dot product (MdtQuantity if either input has units, ndarray else)
+    """
+    if isinstance(a2, MdtQuantity):
+        return a2.ldot(a1)
+    else:  # this will work whether or not a1 has units
+        return a1.dot(a2)
+
+
 def from_json(j):
     """
     Convert a JSON description to a quantity.
@@ -54,8 +70,27 @@ def from_json(j):
 
 
 def get_units(q):
-    """
-    Return the base unit system of an quantity
+    """ Return the base unit system of an quantity or arbitrarily-nested iterables of quantities
+
+    Note: This routine will dive on the first element of iterables until a quantity with units
+      until the units can be determined. It will not check the remaining elements of the iterable
+      for consistency
+
+    Examples:
+        >>> from moldesign import units
+        >>> units.get_units(1.0 * units.angstrom)
+        <Unit('ang')>
+        >>> units.get_units(np.array([1.0, 2, 3.0]))
+        <Unit('dimensionless')>
+        >>> # We dive on the first element of each iterable until we can determine a unit system:
+        >>> units.get_units([[1.0 * u.dalton, 3.0 * u.eV], ['a'], 'gorilla'])
+        <Unit('amu')>
+
+    Args:
+        q (MdtQuantity or numeric): quantity to test
+
+    Returns:
+        MdtUnit: the quantity's units
     """
     x = q
     while True:
@@ -66,12 +101,7 @@ def get_units(q):
         else:
             if isinstance(x, str):
                 raise TypeError('Found string data while trying to determine units')
-    try:
-        y = 1.0 * x
-        y._magnitude = 1.0
-        return y
-    except AttributeError:
-        return 1.0 * ureg.dimensionless
+    return MdtQuantity(x).units
 
 
 def array(qlist, baseunit=None):
diff --git a/moldesign/utils/__init__.py b/moldesign/utils/__init__.py
index 546bf47..9f7af99 100644
--- a/moldesign/utils/__init__.py
+++ b/moldesign/utils/__init__.py
@@ -11,6 +11,8 @@
 # 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 __future__ import absolute_import
+
 from .exportutils import *
 from . import docparsers
 from .callsigs import *
@@ -19,4 +21,4 @@
 from .databases import *
 from .utils import *
 from .numerical import *
-
+from .json_extension import *
diff --git a/moldesign/utils/_deadfunctions.py.txt b/moldesign/utils/_deadfunctions.py.txt
index 87ef60b..8b4a3ce 100644
--- a/moldesign/utils/_deadfunctions.py.txt
+++ b/moldesign/utils/_deadfunctions.py.txt
@@ -177,3 +177,83 @@ def get_conect_records(pdbfile):
                 atombonds[serial] = 0
             atombonds[serial] += 1
     return conect
+
+
+
+class HarmonicBondTerm(FFTerm):
+    def __init__(self, a1, a2, k, d0):
+        self.atoms = [a1, a2]
+        self.k = k
+        self.d0 = d0
+        self.bond = a1.bond_graph.get(a2, None)
+
+    def __str__(self):
+        return 'Harmonic bond ({atoms}), k={k.magnitude:6.3f}{k.units}, equil={d0.magnitude:6.2}{d0.units}'.format(
+            atoms=','.join(map(str, self.atoms)),
+            k=self.k,
+            d0=self.d0)
+
+    def coord(self):
+        return geo.distance(*self.atoms)
+
+    def energy(self):
+        return u.default.convert(self.k * (self.coord() - self.d0)**2)
+
+
+class HarmonicAngleTerm(FFTerm):
+    def __init__(self, a1, a2, a3, k, theta0):
+        self.atoms = [a1, a2, a3]
+        self.k = k
+        self.theta0 = theta0
+        self.bonds = [a1.bond_graph.get(a2,None),
+                      a2.bond_graph.get(a3,None)]
+
+    def __str__(self):
+        return 'Harmonic angle ({atoms}), k={k.magnitude:6.3f}{k.units}, equil={d0.magnitude:6.2}{d0.units}'.format(
+            atoms=','.join(map(str, self.atoms)),
+            k=self.k.defunits(),
+            d0=self.theta0.defunits())
+
+    def coord(self):
+        return geo.angle(*self.atoms)
+
+    def energy(self):
+        return u.default.convert(self.k * (self.coord() - self.theta0)**2)
+
+
+class PeriodicTorsionTerm(FFTerm):
+    def __init__(self, a1, a2, a3, a4, n, v_n, gamma):
+        self.atoms = [a1, a2, a3, a4]
+        self.n = n
+        self.v_n = v_n
+        self.gamma = gamma
+        self.bonds = [a1.bond_graph.get(a2, None),
+                      a2.bond_graph.get(a3, None),
+                      a3.bond_graph.get(a4, None)]
+
+    def __str__(self):
+        return 'Periodic torsion ({atoms}),' \
+               ' n={n}, k={k.magnitude:6.3f}{k.units}, equil={d0.magnitude:6.2}{d0.units}'.format(
+            atoms=','.join(map(str, self.atoms)),
+            k=self.v_n.defunits(),
+            n=self.n,
+            d0=self.gamma)
+
+    def coord(self):
+        return geo.dihedral(*self.atoms)
+
+    def energy(self):
+        return u.default.convert(0.5 * self.v_n * (1.0 + np.cos(self.n * self.coord() - self.gamma)))
+
+
+class LennardJonesSigmaEps(FFTerm):
+    def __init__(self, atom, sigma, epsilon):
+        self.atom = atom
+        self.sigma = sigma
+        self.epsilon = epsilon
+
+    def get_sigma(self, other):
+        return (self.sigma + other.sigma) / 2.0
+
+    def get_epsilon(self, other):
+        return math.sqrt(self.sigma * other.sigma)
\ No newline at end of file
diff --git a/moldesign/utils/classes.py b/moldesign/utils/classes.py
index 664fe0b..498a7dd 100644
--- a/moldesign/utils/classes.py
+++ b/moldesign/utils/classes.py
@@ -163,6 +163,40 @@ def __bool__(self):
 
     __nonzero__ = __bool__
 
+
 for _v in ('keys values items __iter__ __getitem__  __len__ __contains__ clear '
            ' __setitem__ pop setdefault get update').split():
     setattr(DotDict, _v, Alias('_od.%s' % _v))
+
+
+def named_dict(l):
+    """ Creates a DotDict from a list of items that have a ``name`` attribute
+
+    Args:
+        l (List[object]): list of objects that have a ``name`` or ``__name__`` attribute
+
+    Returns:
+        DotDict[str, object]: mapping of objects' names to objects
+
+    Example:
+        >>> import moldesign as mdt
+        >>> m1 = mdt.from_name('benzene')
+        >>> m2 = mdt.from_name('propane')
+        >>> d = named_dict([m1, m2, DotDict])
+        >>> list(d.keys())
+        ['benzene', 'propane', 'DotDict']
+        >>> d.propane
+        <propane (Molecule), 11 atoms>
+        >>> d.DotDict
+        moldesign.utils.classes.DotDict
+    """
+    return DotDict((_namegetter(obj), obj) for obj in l)
+
+
+def _namegetter(obj):
+    try:
+        return obj.name
+    except AttributeError:
+        return obj.__name__
+
+
diff --git a/moldesign/utils/json_extension.py b/moldesign/utils/json_extension.py
new file mode 100644
index 0000000..0dfbfe2
--- /dev/null
+++ b/moldesign/utils/json_extension.py
@@ -0,0 +1,41 @@
+# 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 __future__ import absolute_import
+
+import json
+from . import args_from
+
+
+# TODO: defined JSON types that we can serialize directly into MDT objects OR
+#       use a JSON "pickling" library (only if there's more complexity than covered here already)
+
+class JsonEncoder(json.JSONEncoder):
+    def default(self, obj):
+        if hasattr(obj, 'to_json'):
+            return obj.to_json()
+        elif hasattr(obj, 'tolist'):
+            return obj.tolist()
+        else:
+            raise TypeError('No seralizer for object "%s" (class: %s)'
+                            % (obj,obj.__class__.__name__))
+
+
+@args_from(json.dump)
+def json_dump(*args, **kwargs):
+    return json.dump(*args, cls=JsonEncoder, **kwargs)
+
+
+@args_from(json.dumps)
+def json_dumps(*args, **kwargs):
+    return json.dumps(*args, cls=JsonEncoder, **kwargs)
diff --git a/pytest.ini b/pytest.ini
index c6846c3..bd8cb45 100644
--- a/pytest.ini
+++ b/pytest.ini
@@ -2,5 +2,7 @@
 testpaths = moldesign/_tests
 
 markers =
-   base: tests data structures, molecule construction
-   slow: heavy duty simulation and numerical tests
+   internal: tests MDT data structures, consistency of molecular data
+   io: just molecular reading and writing from various formats
+   screening: diverse test sample across modules to get a quick status overview
+