diff --git a/.github/pull_request_template.md b/.github/pull_request_template.md new file mode 100644 index 0000000..b9ea6a2 --- /dev/null +++ b/.github/pull_request_template.md @@ -0,0 +1,10 @@ +### Description + +### Checklist +If you're providing a new node for maize, please make sure of the following: +- [ ] My node has been placed in an appropriate subfolder, and exposed in the corresponding `__init__.py` file +- [ ] My node has tests (using `TestRig`, and testing a variety of inputs and parameters) +- [ ] My node is fully documented using [ReST syntax](https://www.sphinx-doc.org/en/master/usage/restructuredtext/basics.html) and references if neccessary +- [ ] My code passes type-checking using `mypy --strict --explicit-package-bases` +- [ ] My code lints correctly +- [ ] My code has been formatted with `black`, using a `line-length` of 100 diff --git a/.github/workflows/mypy.yml b/.github/workflows/mypy.yml new file mode 100644 index 0000000..ad8660c --- /dev/null +++ b/.github/workflows/mypy.yml @@ -0,0 +1,26 @@ +name: Mypy + +on: [push, workflow_dispatch] + +jobs: + build: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: ["3.10"] + steps: + - uses: actions/checkout@v3 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v3 + with: + python-version: ${{ matrix.python-version }} + - name: Install dependencies + run: | + wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh | + bash -s -- --batch + conda env create -f env-dev.yml + conda run --name maize-dev pip install --no-deps . + conda run --name maize-dev pip install types-PyYAML types-toml + - name: Analysing the code with mypy + run: | + conda run --name maize-dev mypy --strict --explicit-package-bases maize/steps maize/utilities diff --git a/.github/workflows/pylint.yml b/.github/workflows/pylint.yml new file mode 100644 index 0000000..1423a7b --- /dev/null +++ b/.github/workflows/pylint.yml @@ -0,0 +1,25 @@ +name: Pylint + +on: [push, workflow_dispatch] + +jobs: + build: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: ["3.10"] + steps: + - uses: actions/checkout@v3 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v3 + with: + python-version: ${{ matrix.python-version }} + - name: Install dependencies + run: | + wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh | + bash -s -- --batch + conda env create -f env-dev.yml + conda run --name maize-dev pip install --no-deps . + - name: Analysing the code with pylint + run: | + conda run --name maize-dev pylint --exit-zero maize/steps maize/utilities diff --git a/.github/workflows/test-docking.yml b/.github/workflows/test-docking.yml new file mode 100644 index 0000000..5083faa --- /dev/null +++ b/.github/workflows/test-docking.yml @@ -0,0 +1,37 @@ +# This workflow will install Python dependencies, run tests and lint with a single version of Python +# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python + +name: Test-docking + +on: + push: + branches: [ "master" ] + pull_request: + branches: [ "master" ] + workflow_dispatch: + +permissions: + contents: read + +jobs: + build: + runs-on: ubuntu-latest + strategy: + matrix: + python-version: ["3.10"] + steps: + - uses: actions/checkout@v3 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v3 + with: + python-version: ${{ matrix.python-version }} + - name: Install dependencies + run: | + wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh | + bash -s -- --batch + conda env create -f env-dev.yml + conda run --name maize-dev pip install --no-deps . + conda run --name maize-dev ./devtools/install_test_deps.sh + - name: Run docking test with pytest + run: | + conda run --name maize-dev pytest tests/test_docking.py diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..b21bcfb --- /dev/null +++ b/.gitignore @@ -0,0 +1,19 @@ +.ipynb_checkpoints +.VSCodeCounter +__pycache__ +*.egg-info +.coverage +.vscode +.pylintrc +.*_cache +*_autosummary +coverage +docs/_build +docs/_static +docs/autosummary +docs/Makefile +docs/make.bat +/test-config.toml +test +testing.ipynb +deplicenses.txt diff --git a/AUTHORS.md b/AUTHORS.md new file mode 100644 index 0000000..d9e8103 --- /dev/null +++ b/AUTHORS.md @@ -0,0 +1,13 @@ +Primary Authors +=============== +- [Thomas Löhr](https://github.com/tlhr) +- Marco Klähn + +Contributing Authors +==================== +- Michele Assante +- Lili Cao +- Michael Dodds +- Jon Paul Janet +- Mikhail Kabeshov +- Alessandro Tibo diff --git a/CHANGELOG.md b/CHANGELOG.md new file mode 100644 index 0000000..3a30859 --- /dev/null +++ b/CHANGELOG.md @@ -0,0 +1,101 @@ +# CHANGELOG + +## Version 0.4.0 +### Features +- Added Gromacs module (Lily) +- Added flexible docking with Vina +- Added additional tag handling utilities +- Added explicit prior and agent parameters to Reinvent +- Added `IsomerCollection` tagging system +- Added active learning module, subgraph, and example notebook + +### Changes +- Reorganised cheminformatics + +### Fixes +- Fixed relative-absolute conversion of BFEs not using reference correctly +- Fixed `MakeAbsolute` not handling disconnected subgraphs +- Fixed `SaveLibrary` not saving all conformers +- Fixed `AutoDockGPU` not detecting tarred grids as inputs +- Fixed OpenFE dumping failing on existing dump + +## Version 0.3.2 +### Features +- Tests can now be skipped automatically based on available config options +- Added absolute free energy conversion for `OpenRFE` + +### Changes +- Updated REINVENT implementation +- Updated bundled maize + +## Version 0.3.1 +### Changes +- Updated bundled maize + +### Fixes +- Fixed SaveCSV not using the correct tag order +- Various type fixes + +## Version 0.3.0 +### Features +- Several new filters +- More subgraphs +- OpenFE node +- Constraints for AutoDockGPU and Glide +- Nodes for reaction prediction +- Batched CSV saving +- Flexible docking with Vina + +### Changes +- Various improvements to RMSD filtering +- Performance improvements for `Isomer` tag handling +- Allowed certain RDKit ops to timeout +- More robust Schrodinger job handling +- Integration tests +- Maize core wheel for automated builds + +### Fixes +- Fix for zombie threads when using REINVENT +- Fix for installation only being possible using `-e` +- Cleaned up typing + +## Version 0.2.3 +### Changes +- Removed interface for REINVENT 3.2 + +### Fixes +- Cleanup of package structure +- Updated dependencies +- Added explicit check for Schrodinger license + +## Version 0.2.2 +### Features +- Added Schrodinger grid preparation tools + +### Changes +- Adjusted timeout for Gypsum-DL +- Various enhancements for GLIDE + +### Fixes +- Fixed `Vina` command validation for newer `Vina` versions +- Fixed parsing issues for `Vina` + + +## Version 0.2.1 +### Features +- Improved REINVENT interface, using `ReinventEntry` and `ReinventExit` + +### Changes +- Timeouts for conformer / isomer generation +- Improved logging + +### Fixes +- Check for zero bytes for `Vina` output + +## Version 0.2.0 + +Updated for public release. + +## Version 0.1 + +Initial release. \ No newline at end of file diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md new file mode 100644 index 0000000..5d0f7ec --- /dev/null +++ b/CONTRIBUTING.md @@ -0,0 +1,73 @@ +Contributing +============ +This is a summary of code conventions and contributing guidelines for *maize-contrib*. + +Issues & Pull requests +---------------------- +To report bugs or suggest new features, open an issue, or submit a pull request with your changes. + +Installation +------------ +If you will be working on both *maize* and *maize-contrib* it will be easiest to install the environment for *maize-contrib* first, as it encompasses all dependencies for maize and domain-specific extensions. You can then install both packages using editable installs. + +Code style +---------- +We use the [PEP8](https://peps.python.org/pep-0008/) convention with a 100 character line length - you can use `black` as a formatter with the `--line-length=100` argument. The code base features full static typing, use the following [mypy](https://mypy.readthedocs.io/en/stable/) command to check it: + +```shell +mypy --follow-imports=silent --ignore-missing-imports --strict maize +``` + +Type hints should only be omitted when either mypy or typing doesn't yet fully support the required feature, such as [higher-kinded types](https://github.com/python/typing/issues/548) or type-tuples ([PEP646](https://peps.python.org/pep-0646/)). + +> [!IMPORTANT] +> If you installed the maize core in editable mode you may need to specify its location with `$MYPYPATH` to ensure `mypy` can find it. See this [setuptools issue](https://github.com/pypa/setuptools/issues/3518). + +Documentation +------------- +Every public class or function should feature a full docstring with a full description of parameters / attributes. Custom nodes should follow the example node in `maize/steps/mai/example/step.py`, default values will be detected and added to the documentation automatically. We follow the [numpy docstring](https://numpydoc.readthedocs.io/en/latest/format.html) standard for readability reasons. Docs are built using [sphinx](https://www.sphinx-doc.org/en/master/) in the `docs` folder: + +```shell +make html +``` + +There will be some warnings from `autosummary` that can be ignored. The built docs can then be found in `docs/_build/html`. To preview them locally you can start a local webserver running the following command in the `docs/_build/html` folder: + +```shell +python -m http.server 8000 +``` + +The docs are then available at `http://localhost:8000/index.html`. + +Testing +------- +Tests are written using [pytest](https://docs.pytest.org/en/7.2.x/contents.html), located together with the node, and can be run with: + +```shell +pytest --log-cli-level=DEBUG maize/steps/mai/example/step.py +``` + +Any custom nodes should be covered by suitable tests in a `TestSuite` class. To make testing the nodes a bit easier, you can use the `maize.utilities.testing.TestRig` class together with `maize.utilities.testing.MockChannel` if required. + +Coverage can be reported using: + +```shell +pytest tests/ -v --cov maize --cov-report html:coverage +``` + +New versions +------------ +To release a new version of maize, perform the following steps: + +1. Create a new branch titled `release-x.x.x` +2. Add your changes to `CHANGELOG.md` +3. Increment version in `pyproject.toml` +4. Commit your changes +5. Rebuild and update the remote documentation (see above) +6. Create a tag using `git tag vx.x.x` +7. Push your changes with `git push` and `git push --tags` +8. Update `master`: + 1. `git checkout master` + 2. `git pull origin master` + 3. `git merge release-x.x.x` + 4. `git push origin master` diff --git a/LICENSE b/LICENSE new file mode 100644 index 0000000..1f120b7 --- /dev/null +++ b/LICENSE @@ -0,0 +1,169 @@ +Apache License + Version 2.0, January 2004 + http://www.apache.org/licenses/ + TERMS AND CONDITIONS FOR USE, REPRODUCTION, AND DISTRIBUTION + 1. 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We also recommend that a + file or class name and description of purpose be included on the + same "printed page" as the copyright notice for easier + identification within third-party archives. + Copyright 2022 Molecular AI, AstraZeneca + 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. \ No newline at end of file diff --git a/README.md b/README.md new file mode 100644 index 0000000..55be507 --- /dev/null +++ b/README.md @@ -0,0 +1,58 @@ +![Maturity level-1](https://img.shields.io/badge/Maturity%20Level-ML--1-yellow) + + + +This is a [*namespace package*](https://packaging.python.org/en/latest/guides/packaging-namespace-packages/) for custom nodes and subgraphs for [maize](https://github.com/MolecularAI/maize). Place custom nodes in an appropriate subfolder under `maize/steps/`, following the provided template. + +Installation +------------ + +Due to current issues with installing dependencies from internal GitHub repositories, *maize-contrib* currently bundles a recent version of the *maize* core. To install, simply clone this repository and run: + +```bash +conda env create -f env-users.yml +conda activate maize +pip install --no-deps ./ +``` + +If you want to keep up-to-date with the latest changes to the core, clone [maize](https://github.com/AZU-BioPharmaceuticals-RD/maize), switch to the directory, and run (in the same conda environment): + +```bash +pip install --no-deps ./ +``` + +If you plan on developing, you should use `env-dev.yml` instead and use the `-e` flag for `pip`. If you encounter slow installs or dependency resolution, consider using [mamba](https://github.com/mamba-org/mamba) as a drop-in `conda` replacement. + + + +Usage +----- + +Simply import the relevant steps from the subpackage: + +```python +from maize.steps.mai.example import Example +``` + +See the [**documentation**](https://molecularai.github.io/maize-contrib/index.html) for details on the included steps and utilities. + +Development +----------- +Follow the development guidelines for [maize](https://molecularai.github.io/maize/development.html). + +Because this is a namespace package, some development tools (especially linters) can have problems. I have switched from [pylint](https://pylint.readthedocs.io/en/latest/) to [ruff](https://beta.ruff.rs/docs/) which seems to handle these environments with no problems. For [mypy](https://mypy.readthedocs.io/en/stable/) it is important to specify `MYPY_PATH` and `explicit-package-bases` (see also [this issue](https://github.com/python/mypy/issues/8944)). If you're using VSCode, you will want to point `Pylance` to both the `maize` **and** `maize-contrib` package directories, or it will be unable to find `utilities` subpackages. + +Status +------ + +Maize and this repository for contributions are considered to be in a pre-production stage. The core feature set is complete, but there may be some occasional problems running certain workflows, and there are probably many unknown edge cases. diff --git a/devtools/install_test_deps.sh b/devtools/install_test_deps.sh new file mode 100755 index 0000000..9f98289 --- /dev/null +++ b/devtools/install_test_deps.sh @@ -0,0 +1,8 @@ +#!/bin/bash + +echo "Fetching Vina..." +wget https://vina.scripps.edu/wp-content/uploads/sites/55/2020/12/autodock_vina_1_1_2_linux_x86.tgz +echo "Unpacking Vina..." +tar -xvzf autodock_vina_1_1_2_linux_x86.tgz +echo "Fetching Gypsum-DL" +git clone https://github.com/durrantlab/gypsum_dl diff --git a/devtools/test-config.toml b/devtools/test-config.toml new file mode 100644 index 0000000..cf59bc5 --- /dev/null +++ b/devtools/test-config.toml @@ -0,0 +1,23 @@ +# Test configuration for maize + +# Various options +scratch = "/tmp" +packages = [ + "maize.steps.mai" +] + +# Default batch system options +[batch] +system = "local" +walltime = "24:00:00" + +# Step-specific settings +[vina] +commands.vina = "./autodock_vina_1_1_2_linux_x86/bin/vina" + +[vinascore] +commands.vina = "./autodock_vina_1_1_2_linux_x86/bin/vina" + +[gypsum] +# scripts.gypsum.interpreter = "python" +scripts.gypsum.location = "./gypsum_dl/run_gypsum_dl.py" diff --git a/docs/_templates/custom-base.rst b/docs/_templates/custom-base.rst new file mode 100644 index 0000000..5536fa1 --- /dev/null +++ b/docs/_templates/custom-base.rst @@ -0,0 +1,5 @@ +{{ name | escape | underline}} + +.. currentmodule:: {{ module }} + +.. auto{{ objtype }}:: {{ objname }} diff --git a/docs/_templates/custom-class.rst b/docs/_templates/custom-class.rst new file mode 100644 index 0000000..008baab --- /dev/null +++ b/docs/_templates/custom-class.rst @@ -0,0 +1,32 @@ +{{ name | escape | underline}} + +.. currentmodule:: {{ module }} + +.. autoclass:: {{ objname }} + :members: + :show-inheritance: + :inherited-members: + + {% block methods %} + .. automethod:: __init__ + + {% if methods %} + .. rubric:: {{ _('Methods') }} + + .. autosummary:: + {% for item in methods %} + ~{{ name }}.{{ item }} + {%- endfor %} + {% endif %} + {% endblock %} + + {% block attributes %} + {% if attributes %} + .. rubric:: {{ _('Attributes') }} + + .. autosummary:: + {% for item in attributes %} + ~{{ name }}.{{ item }} + {%- endfor %} + {% endif %} + {% endblock %} diff --git a/docs/_templates/custom-module.rst b/docs/_templates/custom-module.rst new file mode 100644 index 0000000..4850bb1 --- /dev/null +++ b/docs/_templates/custom-module.rst @@ -0,0 +1,69 @@ +{{ name | escape | underline}} + +.. automodule:: {{ fullname }} + + {% block attributes %} + {% if attributes %} + .. rubric:: {{ _('Module Attributes') }} + + .. autosummary:: + :toctree: + :template: custom-base.rst + {% for item in attributes %} + {{ item }} + {%- endfor %} + {% endif %} + {% endblock %} + + {% block functions %} + {% if functions %} + .. rubric:: {{ _('Functions') }} + + .. autosummary:: + :toctree: + :template: custom-base.rst + {% for item in functions %} + {{ item }} + {%- endfor %} + {% endif %} + {% endblock %} + + {% block classes %} + {% if classes %} + .. rubric:: {{ _('Classes') }} + + .. autosummary:: + :toctree: + :template: custom-class.rst + {% for item in classes %} + {{ item }} + {%- endfor %} + {% endif %} + {% endblock %} + + {% block exceptions %} + {% if exceptions %} + .. rubric:: {{ _('Exceptions') }} + + .. autosummary:: + :toctree: + :template: custom-base.rst + {% for item in exceptions %} + {{ item }} + {%- endfor %} + {% endif %} + {% endblock %} + +{% block modules %} +{% if modules %} +.. rubric:: Modules + +.. autosummary:: + :toctree: + :template: custom-module.rst + :recursive: +{% for item in modules %} + {{ item }} +{%- endfor %} +{% endif %} +{% endblock %} diff --git a/docs/cob-navy.png b/docs/cob-navy.png new file mode 100644 index 0000000..d2959a5 Binary files /dev/null and b/docs/cob-navy.png differ diff --git a/docs/conf.py b/docs/conf.py new file mode 100644 index 0000000..c77e164 --- /dev/null +++ b/docs/conf.py @@ -0,0 +1,104 @@ +# Configuration file for the Sphinx documentation builder. +# +# For the full list of built-in configuration values, see the documentation: +# https://www.sphinx-doc.org/en/master/usage/configuration.html + +# -- Project information ----------------------------------------------------- +# https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information +import os +import sys +import time + +from maize.core.interface import Parameter + +sys.path.insert(0, os.path.abspath("..")) + +project = "maize-contrib" +copyright = f"{time.localtime().tm_year}, Molecular AI Group" +author = "Thomas Löhr" +release = "0.4.0" + +# -- General configuration --------------------------------------------------- +# https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration + +extensions = [ + "sphinx.ext.autodoc", + "sphinx.ext.napoleon", + "sphinx.ext.autosummary", + "sphinx.ext.intersphinx", + "sphinx.ext.viewcode", + "nbsphinx", +] + +autosummary_generate = True +add_module_names = True +autodoc_member_order = "bysource" +templates_path = ["_templates"] +exclude_patterns = ["_build", "Thumbs.db", ".DS_Store"] +intersphinx_mapping = { + "python": ("https://docs.python.org/3", None), + "maize": ("https://molecularai.github.com/maize", None), +} + + +# Show default values for parameters in the docstring +# TODO This would be nicer to have in the signature, but we don't +# seem to have access to the actual *value* to hack this in +def include_interface_defaults(app, what, name, obj, options, lines): + if isinstance(obj, Parameter) and obj.default is not None: + lines[-1] += f" (:code:`default = {obj.default}`)" + + +# These handlers ensure that the value for `required_callables` +# and `required_packages` is always emitted +def process_required_callables_sig(app, what, name, obj, options, signature, return_annotation): + env_spec = name.endswith("required_callables") or name.endswith("required_packages") + if what == "attribute" and env_spec: + options["no-value"] = False + else: + options["no-value"] = True + + +def include_interfaces(app, what, name, obj, skip, options): + env_spec = name.endswith("required_callables") or name.endswith("required_packages") + param_with_default = isinstance(obj, Parameter) and obj.default is not None + if what == "attribute" and (env_spec or param_with_default): + return False + return None + + +def setup(app): + app.connect("autodoc-process-docstring", include_interface_defaults) + app.connect("autodoc-process-signature", process_required_callables_sig) + app.connect("autodoc-skip-member", include_interfaces) + + +# -- Options for HTML output ------------------------------------------------- +# https://www.sphinx-doc.org/en/master/usage/configuration.html#options-for-html-output + +# -- AZ Colors +_COLORS = { + "mulberry": "rgb(131,0,81)", + "lime-green": "rgb(196,214,0)", + "navy": "rgb(0,56,101)", + "graphite": "rgb(63,68,68)", + "light-blue": "rgb(104,210,223)", + "magenta": "rgb(208,0,111)", + "purple": "rgb(60,16,83)", + "gold": "rgb(240,171,0)", + "platinum": "rgb(157,176,172)", +} + +html_title = "maize contrib" +html_logo = "maize-contrib-logo.svg" +html_theme = "furo" +html_theme_options = { + "sidebar_hide_name": True, + "light_css_variables": { + "color-brand-primary": _COLORS["navy"], + "color-brand-content": _COLORS["navy"], + "color-api-name": _COLORS["purple"], + "color-api-pre-name": _COLORS["purple"], + }, +} +html_static_path = ["_static"] diff --git a/docs/custom-nodes.rst b/docs/custom-nodes.rst new file mode 100644 index 0000000..b8b7ec8 --- /dev/null +++ b/docs/custom-nodes.rst @@ -0,0 +1,26 @@ +Custom nodes +============ +*maize-contrib* is set up as a namespace package, with all custom nodes under ``maize/steps`` in appropriate subfolders. + +Structure +--------- +To add your own nodes, find or create an appropriate subfolder under ``maize/steps/mai`` (or ``maize/steps/ext`` for projects external to the Molecular AI group). Add a python file with your custom node definition, and expose it using an ``__init__.py`` file. Every node should have its own test function as part of the same module, and all test data should be contained in the ``data`` child directory. + +Node creation +------------- +Creating custom nodes is described in the :ref:`user guide `. Nodes made available through *maize-contrib* should be documented using the *reStructuredText* (reST) syntax (`see the Sphinx docs `_ for more information) and contain references to the literature if appropriate. A common strategy will be wrapping existing scripts that may require custom modules not part of the maize core. In this case, creating an additional file with this code and importing it in the :meth:`~maize.core.node.Node.run` method of your node is a useful pattern. + +If you require ``rdkit`` functionality, you should probably use the :mod:`~maize.utilities.chem` module instead. The included :class:`~maize.utilities.chem.chem.Isomer` class is a thin wrapper around the ``rdkit.Chem.Mol`` object, providing improved error handling and a more pythonic interface. Feel free to add additional functionality to the module as required. + +Testing +------- +All tests are implemented using `pytest `_. Every node should have a test function in the same file. If there are multiple related tests, they should ideally be combined in a single test class. Some useful predefined fixtures are ``temp_working_dir``, to perform the test in a temporary directory and ``test_config`` for a configuration file (specified as an additional pytest option in ``pyproject.toml``). + +To create a test for a node, use the :class:`~maize.utilities.testing.TestRig` utility class to wrap your node (with a custom configuration). You can then use the :meth:`~maize.utilities.testing.TestRig.setup_run` convenience method to specify both parameters and inputs to your node. Note that ``inputs`` takes a list of items that will be sent to the node separately, to allow for tests of nodes that read from the same input multiple times. Node results can then be retrieved by accessing the corresponding output in the returned dictionary and calling the :meth:`~maize.utilities.testing.MockChannel.get` method: + +.. code-block:: python + + def test_node(temp_working_dir, test_config): + rig = TestRig(YourNode, config=test_config) + result = rig.setup_run(parameters={"value": 42}, inputs={"inp": [17]}) + assert result["out"].get() == 59 diff --git a/docs/custom-workflows.rst b/docs/custom-workflows.rst new file mode 100644 index 0000000..b8e67eb --- /dev/null +++ b/docs/custom-workflows.rst @@ -0,0 +1,4 @@ +Custom workflows +================ + +Creating custom workflows and graphs encapsulating common behaviour can be done by adding modules to the ``maize/graphs`` namespace. Create an appropriate file and define your graphs as described in the :ref:`user guide `. For workflows usable from the commandline, define your workflow inside a function taking no parameters and no return (see the :ref:`user guide on workflows `) and call :func:`maize.utilities.io.setup_workflow` with your defined workflow. This will instantiate a commandline parser and expose all workflow parameters as arguments and flags. To make it callable anywhere, add this function to ``setup.cfg``. diff --git a/docs/docking-example-config.toml b/docs/docking-example-config.toml new file mode 100644 index 0000000..bc3603b --- /dev/null +++ b/docs/docking-example-config.toml @@ -0,0 +1,13 @@ + +[autodockgpu] +python = "/projects/mai/users/${USER}_thomas/opt/miniconda3/envs/maize-dev/bin/python" +modules = ["CUDA", "GCC"] +commands.autodock_gpu = "/projects/mai/users/${USER}_thomas/src/AutoDock-GPU/bin/autodock_gpu_64wi" + +[gypsum] +scripts.gypsum.interpreter = "/projects/mai/users/${USER}_thomas/opt/mambaforge/envs/gypsum/bin/python" +scripts.gypsum.location = "/projects/mai/users/${USER}_thomas/src/gypsum_dl/run_gypsum_dl.py" + +[reinvent] +scripts.reinvent.interpreter = "/projects/mai/users/${USER}_thomas/opt/mambaforge/envs/reinvent4/bin/python" +scripts.reinvent.location = "/projects/mai/users/${USER}_thomas/opt/mambaforge/envs/reinvent4/bin/reinvent" diff --git a/docs/docking.ipynb b/docs/docking.ipynb new file mode 100644 index 0000000..ed529dc --- /dev/null +++ b/docs/docking.ipynb @@ -0,0 +1,1031 @@ +{ + "cells": [ + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Docking workflow\n", + "This is a quick guide to setting up a simple linear workflow for docking small molecules.\n", + "\n", + "## Imports\n", + "We will first import generally useful stuff - *maize* uses `pathlib` whenever file system paths are involved:" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The core functionality of *maize* is contained in the `Workflow` class." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "from maize.core.workflow import Workflow" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We will also need some steps that allow us to load and save any kind of data:" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "from maize.steps.io import LoadData, LogResult, Return, Void" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Domain-specific steps are contained in the *maize-contrib* namespace package. We will need a docking step (`AutoDockGPU`) and a step to generate small molecule isomers / conformers (`Gypsum`)." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "from maize.steps.mai.docking.adv import AutoDockGPU\n", + "from maize.steps.mai.molecule import Gypsum\n", + "from maize.utilities.chem import IsomerCollection" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Preparation\n", + "### Configuration\n", + "Most available workflow nodes in Maize require some system-specific configuration, such as the location of external software packages, names of modules, or python packages. This configuration takes place in a TOML file, by default Maize looks in `$XDG_CONFIG_HOME/maize.toml` (`~/.config/maize.toml`) for a file like this:" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "[autodockgpu]\n", + "python = \"/projects/mai/users/${USER}_thomas/opt/miniconda3/envs/maize-dev/bin/python\"\n", + "modules = [\"CUDA\", \"GCC\"]\n", + "commands.autodock_gpu = \"/projects/mai/users/${USER}_thomas/src/AutoDock-GPU/bin/autodock_gpu_64wi\" \n", + "\n", + "[gypsum]\n", + "scripts.gypsum.interpreter = \"/projects/mai/users/${USER}_thomas/opt/miniconda3/envs/gypsum/bin/python\"\n", + "scripts.gypsum.location = \"/projects/mai/users/${USER}_thomas/src/gypsum_dl/run_gypsum_dl.py\"\n" + ] + } + ], + "source": [ + "!cat docking-example-config.toml" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Here, we have configured the `AutoDockGPU` node by specifying the python interpreter to be used for its execution, the modules that need to be loaded before, as well as the precise location of the `autodock_gpu` command. We also need this information for `Gypsum` (to embed molecules), but since it's a script, we provide the script location and interpreter to use separately.\n", + "\n", + "How to provide this documentation is described in the documentation for each node. They will often have a `required_callables` class attribute specifying the name of the callable to be provided in the configuration. In the above example, `AutoDockGPU` requires a callable named `autodock_gpu`, the path to which we can provide using `commands.autodock_gpu`. In other cases the executable might already be in your `$PATH` (or loaded through the module system), in which case no additional configuration is required." + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Grid\n", + "We also need to specify the target grid file. `AutoDockGPU` requires an `.fld` file with references to a few other files to operate correctly." + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "grid = Path(\"../maize/steps/mai/docking/data/1stp/1stp_protein.maps.fld\")" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Workflow definition\n", + "We can now create our workflow instance, give it a name, and possibly specify a logging level. `cleanup_temp=False` allows us to keep all files related to the execution instead of just using temporary directories. We also load our custom configuration because it's in a non-standard location." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "flow = Workflow(name=\"dock\", level=\"info\", cleanup_temp=False)\n", + "flow.config.update(Path(\"docking-example-config.toml\"))" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Adding nodes\n", + "Workflow nodes can be added using the `add` method. We will need a node to load data and inject it into the workflow (`LoadData`), the molecule preparation and docking steps (`Gypsum` and `AutoDockGPU`), and steps to handle the output (`Void` and `Return`).\n", + "\n", + "Note that steps that accept any kind of generic data should be parameterised with the type. This is the case for `LoadData`, in this case we will be passing it a list of SMILES codes (`list[str]`), and also for `Return`. Doing this allows for all connections to be type-checked statically, catching many workflow construction errors." + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "load = flow.add(LoadData[list[str]])\n", + "embe = flow.add(Gypsum)\n", + "dock = flow.add(AutoDockGPU)\n", + "void = flow.add(Void)\n", + "retu = flow.add(Return[list[IsomerCollection]])" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Configuration\n", + "We can now set the required parameters. `LoadData` requires setting the `data` parameter with the data we want to send on to the next node. We also specify that we want a maximum of 2 variants for the isomer generation / embedding step, and we also need to specify the docking grid:" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [], + "source": [ + "load.data.set([\"Nc1ccc(ccc1N)C\", \"Nc1ccc(cc1N)C\"])\n", + "embe.n_variants.set(2)\n", + "dock.grid_file.set(grid)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Connections\n", + "All that is left to do now is to connect all nodes together:" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "flow.connect(load.out, embe.inp)\n", + "flow.connect(embe.out, dock.inp)\n", + "flow.connect(dock.out, retu.inp)\n", + "flow.connect(dock.out_scores, void.inp)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can check if everything is ready to run using the `check()` method. It will ensure all nodes in the graph are connected properly (with correct types) and also go through each node's software requirements, making sure it's all available:" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "flow.check()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "If you installed *maize* with `graphviz` you can visualize the workflow in your notebook:" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": "\n\n\n\n\n\ndock\n\n\n\nloaddata\n\nloaddata\n\n\n\ngypsum\n\ngypsum\n\n\n\nloaddata->gypsum\n\n\nlist[str]\n\n\n\nautodockgpu\n\nautodockgpu\n\n\n\ngypsum->autodockgpu\n\n\nlist[IsomerCollection]\n\n\n\nvoid\n\nvoid\n\n\n\nautodockgpu->void\n\n\nndarray[Any, dtype[float32]]\nscores\n\n\n\nreturn\n\nreturn\n\n\n\nautodockgpu->return\n\n\nlist[IsomerCollection]\n\n\n\n", + "text/plain": [ + "" + ] + }, + "execution_count": 12, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "flow.visualize()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Running\n", + "We can now run our graph!" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "2023-09-05 10:46:50,129 | \u001b[1;34m INFO\u001b[0m | dock | \n", + " ___ ___ ___ ___\n", + " /\\__\\ /\\ \\ ___ /\\ \\ /\\ \\\n", + " /::| | /::\\ \\ /\\ \\ \\:\\ \\ /::\\ \\\n", + " /:|:| | /:/\\:\\ \\ \\:\\ \\ \\:\\ \\ /:/\\:\\ \\\n", + " /:/|:|__|__ /::\\~\\:\\ \\ /::\\__\\ \\:\\ \\ /::\\~\\:\\ \\\n", + " /:/ |::::\\__\\ /:/\\:\\ \\:\\__\\ __/:/\\/__/ _______\\:\\__\\ /:/\\:\\ \\:\\__\\\n", + " \\/__/~~/:/ / \\/__\\:\\/:/ / /\\/:/ / \\::::::::/__/ \\:\\~\\:\\ \\/__/\n", + " /:/ / \\::/ / \\::/__/ \\:\\~~\\~~ \\:\\ \\:\\__\\\n", + " /:/ / /:/ / \\:\\__\\ \\:\\ \\ \\:\\ \\/__/\n", + " /:/ / /:/ / \\/__/ \\:\\__\\ \\:\\__\\\n", + " \\/__/ \\/__/ \\/__/ \\/__/\n", + "\n", + "\n", + "2023-09-05 10:46:50,130 | \u001b[1;34m INFO\u001b[0m | dock | Starting Maize version 0.4.1 (c) AstraZeneca 2023\n", + "2023-09-05 10:46:51,326 | \u001b[1;34m INFO\u001b[0m | dock | Node 'loaddata' finished (1/5)\n", + "2023-09-05 10:46:52,144 | \u001b[1;34m INFO\u001b[0m | dock | Node 'gypsum' finished (2/5)\n", + "2023-09-05 10:46:52,294 | \u001b[1;33m WARNING\u001b[0m | autodockgpu | Docking isomer 'UPIWLIWRZMYFKW-HTQZYQBONA-N' failed\n", + "2023-09-05 10:46:52,301 | \u001b[1;34m INFO\u001b[0m | autodockgpu | Parsed isomer 'UPIWLIWRZMYFKW-ITHFDTRPNA-P', score -3.27\n", + "2023-09-05 10:46:52,341 | \u001b[1;34m INFO\u001b[0m | autodockgpu | Parsed isomer 'DGRGLKZMKWPMOH-UHFFFAOYNA-N', score -4.43\n", + "2023-09-05 10:46:52,377 | \u001b[1;34m INFO\u001b[0m | dock | Node 'return' finished (3/5)\n", + "2023-09-05 10:46:53,383 | \u001b[1;34m INFO\u001b[0m | dock | Node 'autodockgpu' finished (4/5)\n", + "2023-09-05 10:46:53,853 | \u001b[1;34m INFO\u001b[0m | dock | Node 'void' finished (5/5)\n", + "2023-09-05 10:46:54,356 | \u001b[1;34m INFO\u001b[0m | dock | Execution completed :), total runtime: 0:00:03.674147\n", + "\t4 nodes completed successfully\n", + "\t1 nodes stopped due to closing ports\n", + "\t0 nodes failed\n", + "\t0:00:09.299583 total walltime\n", + "\t0:00:04.741414 spent waiting for resources or other nodes\n" + ] + } + ], + "source": [ + "flow.execute()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Results\n", + "If all went well you should see a summary of the workflow run in the log above. `LogResult` recorded the docking scores and printed them to the log, but we also have access to the docked conformations through the `Return` node. To access this data, just call `get()`:" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "[IsomerCollection('CC1CC[C@H]([NH3+])[C@@H]([NH3+])CC1', n_isomers=2),\n", + " IsomerCollection('Cc1ccc(N)c(N)c1', n_isomers=1, best_score=-4.43)]" + ] + }, + "execution_count": 14, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "mols = retu.get()\n", + "mols" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Here, `IsomerCollection` is a simple container around `Isomer` objects, which in turn are pythonic wrappers around RDKit molecules. These can be accessed using the `_molecule` attribute:" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", 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" + ], + "text/plain": [ + "" + ] + }, + "execution_count": 15, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "mols[0].molecules[0]._molecule" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Adding a custom node\n", + "\n", + "In the above workflow, we just discarded the docking scores of the molecules and instead used only the docked conformations. Lets create our own node that will log the docked scores. We will first import some required classes to allow us to define our node:" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "from numpy.typing import NDArray\n", + "\n", + "from maize.core.interface import Input\n", + "from maize.core.node import Node" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Defining nodes\n", + "\n", + "We define our custom node by creating a new class inheriting from the node class. Every workflow node must have at least one port (`Input` and / or `Output`) and a `run` method describing the logic. Ports must also declare the correct type, to minimize errors in graph construction.\n", + "\n", + "In this node, we just receive the scores (a blocking call) and then print them out using the built-in logger." + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [], + "source": [ + "class ScoreLog(Node):\n", + " \"\"\"Logs scores in the form of NDArrays\"\"\"\n", + "\n", + " inp: Input[NDArray[np.float32]] = Input()\n", + "\n", + " def run(self) -> None:\n", + " scores = self.inp.receive()\n", + " self.logger.info(\"Received scores: %s\", scores)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Workflow\n", + "\n", + "We can now build up our workflow as normal, substituting our `ScoreLog` node for the `Void` node:" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [], + "source": [ + "flow = Workflow(name=\"dock\", level=\"info\", cleanup_temp=False)\n", + "flow.config.update(Path(\"docking-example-config.toml\"))" + ] + }, + { + "cell_type": "code", + "execution_count": 19, + "metadata": {}, + "outputs": [], + "source": [ + "load = flow.add(LoadData[list[str]])\n", + "embe = flow.add(Gypsum)\n", + "dock = flow.add(AutoDockGPU)\n", + "save = flow.add(ScoreLog)\n", + "retu = flow.add(Return[list[IsomerCollection]])" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Our new node has no parameters, so everything stays the same here:" + ] + }, + { + "cell_type": "code", + "execution_count": 20, + "metadata": {}, + "outputs": [], + "source": [ + "load.data.set([\"Nc1ccc(ccc1N)C\", \"Nc1ccc(cc1N)C\"])\n", + "embe.n_variants.set(2)\n", + "dock.grid_file.set(grid)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We again connect everything together:" + ] + }, + { + "cell_type": "code", + "execution_count": 21, + "metadata": {}, + "outputs": [], + "source": [ + "flow.connect(load.out, embe.inp)\n", + "flow.connect(embe.out, dock.inp)\n", + "flow.connect(dock.out, retu.inp)\n", + "flow.connect(dock.out_scores, save.inp)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "And check we didn't make a mistake:" + ] + }, + { + "cell_type": "code", + "execution_count": 22, + "metadata": {}, + "outputs": [], + "source": [ + "flow.check()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Running\n", + "\n", + "Let's run the new workflow, we should see the scores getting logged by our own node:" + ] + }, + { + "cell_type": "code", + "execution_count": 23, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "2023-09-05 10:46:55,671 | \u001b[1;34m INFO\u001b[0m | dock | \n", + " ___ ___ ___ ___\n", + " /\\__\\ /\\ \\ ___ /\\ \\ /\\ \\\n", + " /::| | /::\\ \\ /\\ \\ \\:\\ \\ /::\\ \\\n", + " /:|:| | /:/\\:\\ \\ \\:\\ \\ \\:\\ \\ /:/\\:\\ \\\n", + " /:/|:|__|__ /::\\~\\:\\ \\ /::\\__\\ \\:\\ \\ /::\\~\\:\\ \\\n", + " /:/ |::::\\__\\ /:/\\:\\ \\:\\__\\ __/:/\\/__/ _______\\:\\__\\ /:/\\:\\ \\:\\__\\\n", + " \\/__/~~/:/ / \\/__\\:\\/:/ / /\\/:/ / \\::::::::/__/ \\:\\~\\:\\ \\/__/\n", + " /:/ / \\::/ / \\::/__/ \\:\\~~\\~~ \\:\\ \\:\\__\\\n", + " /:/ / /:/ / \\:\\__\\ \\:\\ \\ \\:\\ \\/__/\n", + " /:/ / /:/ / \\/__/ \\:\\__\\ \\:\\__\\\n", + " \\/__/ \\/__/ \\/__/ \\/__/\n", + "\n", + "\n", + "2023-09-05 10:46:55,673 | \u001b[1;34m INFO\u001b[0m | dock | Starting Maize version 0.4.1 (c) AstraZeneca 2023\n", + "2023-09-05 10:46:56,899 | \u001b[1;34m INFO\u001b[0m | dock | Node 'loaddata' finished (1/5)\n", + "2023-09-05 10:46:57,717 | \u001b[1;34m INFO\u001b[0m | dock | Node 'gypsum' finished (2/5)\n", + "2023-09-05 10:46:58,259 | \u001b[1;34m INFO\u001b[0m | autodockgpu | Parsed isomer 'UPIWLIWRZMYFKW-NNELSRSVNA-P', score -2.7\n", + "2023-09-05 10:46:58,302 | \u001b[1;34m INFO\u001b[0m | autodockgpu | Parsed isomer 'UPIWLIWRZMYFKW-ITHFDTRPNA-P', score -3.45\n", + "2023-09-05 10:46:58,328 | \u001b[1;34m INFO\u001b[0m | autodockgpu | Parsed isomer 'DGRGLKZMKWPMOH-UHFFFAOYNA-N', score -4.4\n", + "2023-09-05 10:46:58,355 | \u001b[1;34m INFO\u001b[0m | dock | Node 'return' finished (3/5)\n", + "2023-09-05 10:46:58,887 | \u001b[1;34m INFO\u001b[0m | dock | Node 'scorelog' finished (4/5)\n", + "2023-09-05 10:46:58,883 | \u001b[1;34m INFO\u001b[0m | scorelog | Received scores: [-3.45 -4.4 ]\n", + "2023-09-05 10:46:59,384 | \u001b[1;34m INFO\u001b[0m | dock | Node 'autodockgpu' finished (5/5)\n", + "2023-09-05 10:46:59,887 | \u001b[1;34m INFO\u001b[0m | dock | Execution completed :), total runtime: 0:00:03.664648\n", + "\t5 nodes completed successfully\n", + "\t0 nodes stopped due to closing ports\n", + "\t0 nodes failed\n", + "\t0:00:10.142232 total walltime\n", + "\t0:00:08.158412 spent waiting for resources or other nodes\n" + ] + } + ], + "source": [ + "flow.execute()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# High-throughput docking\n", + "The workflow above is a classic example of a directed acyclic graph (DAG). Each step is effectively run sequentially, which is not a problem for a small number of molecules, but can become a problem for very large amounts, as we might spend a lot of time embedding molecules, while we could already start docking some of them.\n", + "\n", + "In Maize we can sidestep this problem by batching our data and sending it through the same workflow repeatedly. To do this we will need two generic helper nodes, `Batch` and `Combine`:" + ] + }, + { + "cell_type": "code", + "execution_count": 24, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "from numpy.typing import NDArray\n", + "\n", + "from maize.steps.plumbing import Batch, Combine\n", + "from maize.steps.io import Void" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Workflow\n", + "We can now again build our workflow, we will start just like before:" + ] + }, + { + "cell_type": "code", + "execution_count": 25, + "metadata": {}, + "outputs": [], + "source": [ + "flow = Workflow(name=\"dock-ht\", level=\"info\", cleanup_temp=False)\n", + "flow.config.update(Path(\"docking-example-config.toml\"))" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We again add all required nodes just like before, as well as the `Batch` and `Combine` nodes. The former will receive a list of items and split it into smaller lists, while the latter will perform the opposite. This will allow us to send smaller batches of SMILES to be docked, allowing molecules to be embedded on the CPU while the previous batch is already docking on the GPU. To make this possible, both `Gypsum` and `AutoDockGPU` will need to be able to continuously accept data, we can set this option with `loop=True`. We will finally simplify things a bit and just send the docked molecule conformations to a `Void` node, discarding them (equivalent to `/dev/null`) and only keeping the scores." + ] + }, + { + "cell_type": "code", + "execution_count": 26, + "metadata": {}, + "outputs": [], + "source": [ + "load = flow.add(LoadData[list[str]])\n", + "batch = flow.add(Batch[str])\n", + "embe = flow.add(Gypsum, loop=True)\n", + "dock = flow.add(AutoDockGPU, loop=True)\n", + "comb = flow.add(Combine[NDArray[np.float32]])\n", + "save = flow.add(LogResult)\n", + "void = flow.add(Void)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Configuration\n", + "We again configure our workflow as before:" + ] + }, + { + "cell_type": "code", + "execution_count": 27, + "metadata": {}, + "outputs": [], + "source": [ + "load.data.set([\"Nc1ccc(ccc1N)C\", \"Nc1ccc(cc1N)C\", \"Nc1cc(F)c(cc1N)C\", \"Nc1ccc(cc1N)C(F)\"])\n", + "embe.n_variants.set(2)\n", + "dock.grid_file.set(grid)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "However, we now also need to set the number of batches to use, and we need to set the same value for both `Batch` and `Combine`. Instead of setting both individually we can combine both parameters into a single one to make the setting less error-prone using `combine_parameters`:" + ] + }, + { + "cell_type": "code", + "execution_count": 28, + "metadata": {}, + "outputs": [], + "source": [ + "n_batches = flow.combine_parameters(batch.n_batches, comb.n_batches)\n", + "n_batches.set(2)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We again connect everything, but this time take a shortcut by using `connect_all`:" + ] + }, + { + "cell_type": "code", + "execution_count": 29, + "metadata": {}, + "outputs": [], + "source": [ + "flow.connect_all(\n", + " (load.out, batch.inp),\n", + " (batch.out, embe.inp),\n", + " (embe.out, dock.inp),\n", + " (dock.out, void.inp),\n", + " (dock.out_scores, comb.inp),\n", + " (comb.out, save.inp),\n", + ")" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We check everything's okay and look at the graph structure:" + ] + }, + { + "cell_type": "code", + "execution_count": 30, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": "\n\n\n\n\n\ndock-ht\n\n\n\nloaddata\n\nloaddata\n\n\n\nbatch\n\nbatch\n\n\n\nloaddata->batch\n\n\nlist[str]\n\n\n\ngypsum\n\ngypsum\n\n\n\nbatch->gypsum\n\n\nlist[T]\n\n\n\nautodockgpu\n\nautodockgpu\n\n\n\ngypsum->autodockgpu\n\n\nlist[IsomerCollection]\n\n\n\ncombine\n\ncombine\n\n\n\nautodockgpu->combine\n\n\nndarray[Any, dtype[float32]]\nscores\n\n\n\nvoid\n\nvoid\n\n\n\nautodockgpu->void\n\n\nlist[IsomerCollection]\n\n\n\nlogresult\n\nlogresult\n\n\n\ncombine->logresult\n\n\nlist[T]\n\n\n\n", + "text/plain": [ + "" + ] + }, + "execution_count": 30, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "flow.check()\n", + "flow.visualize()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Run\n", + "Let's run it!" + ] + }, + { + "cell_type": "code", + "execution_count": 31, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "2023-09-05 10:47:01,146 | \u001b[1;34m INFO\u001b[0m | dock-ht | \n", + " ___ ___ ___ ___\n", + " /\\__\\ /\\ \\ ___ /\\ \\ /\\ \\\n", + " /::| | /::\\ \\ /\\ \\ \\:\\ \\ /::\\ \\\n", + " /:|:| | /:/\\:\\ \\ \\:\\ \\ \\:\\ \\ /:/\\:\\ \\\n", + " /:/|:|__|__ /::\\~\\:\\ \\ /::\\__\\ \\:\\ \\ /::\\~\\:\\ \\\n", + " /:/ |::::\\__\\ /:/\\:\\ \\:\\__\\ __/:/\\/__/ _______\\:\\__\\ /:/\\:\\ \\:\\__\\\n", + " \\/__/~~/:/ / \\/__\\:\\/:/ / /\\/:/ / \\::::::::/__/ \\:\\~\\:\\ \\/__/\n", + " /:/ / \\::/ / \\::/__/ \\:\\~~\\~~ \\:\\ \\:\\__\\\n", + " /:/ / /:/ / \\:\\__\\ \\:\\ \\ \\:\\ \\/__/\n", + " /:/ / /:/ / \\/__/ \\:\\__\\ \\:\\__\\\n", + " \\/__/ \\/__/ \\/__/ \\/__/\n", + "\n", + "\n", + "2023-09-05 10:47:01,148 | \u001b[1;34m INFO\u001b[0m | dock-ht | Starting Maize version 0.4.1 (c) AstraZeneca 2023\n", + "2023-09-05 10:47:01,787 | \u001b[1;34m INFO\u001b[0m | batch | Sending batch 0/2\n", + "2023-09-05 10:47:02,289 | \u001b[1;34m INFO\u001b[0m | dock-ht | Node 'loaddata' finished (1/7)\n", + "2023-09-05 10:47:02,290 | \u001b[1;34m INFO\u001b[0m | batch | Sending batch 1/2\n", + "2023-09-05 10:47:02,793 | \u001b[1;34m INFO\u001b[0m | dock-ht | Node 'batch' finished (2/7)\n", + "2023-09-05 10:47:03,623 | \u001b[1;33m WARNING\u001b[0m | autodockgpu | Docking isomer 'UPIWLIWRZMYFKW-YUMQZZPRNA-N' failed\n", + "2023-09-05 10:47:03,627 | \u001b[1;33m WARNING\u001b[0m | autodockgpu | Docking isomer 'UPIWLIWRZMYFKW-WHUPJOBBNA-N' failed\n", + "2023-09-05 10:47:03,632 | \u001b[1;34m INFO\u001b[0m | autodockgpu | Parsed isomer 'DGRGLKZMKWPMOH-UHFFFAOYNA-N', score -4.43\n", + "2023-09-05 10:47:04,186 | \u001b[1;34m INFO\u001b[0m | combine | Received batch 1/2\n", + "2023-09-05 10:47:05,273 | \u001b[1;34m INFO\u001b[0m | dock-ht | Node 'gypsum' finished (3/7)\n", + "2023-09-05 10:47:05,426 | \u001b[1;33m WARNING\u001b[0m | autodockgpu | Docking isomer 'SNHYTHIEXHWXCQ-UHFFFAOYNA-N' failed\n", + "2023-09-05 10:47:05,428 | \u001b[1;33m WARNING\u001b[0m | autodockgpu | Docking isomer 'BLUAPHUUFWSBEL-UHFFFAOYNA-N' failed\n", + "2023-09-05 10:47:05,938 | \u001b[1;34m INFO\u001b[0m | combine | Received batch 2/2\n", + "2023-09-05 10:47:05,944 | \u001b[1;34m INFO\u001b[0m | dock-ht | Node 'logresult' finished (4/7)\n", + "2023-09-05 10:47:05,941 | \u001b[1;34m INFO\u001b[0m | logresult | Received data: '[nan, -4.43, nan, nan]'\n", + "2023-09-05 10:47:06,440 | \u001b[1;34m INFO\u001b[0m | dock-ht | Node 'autodockgpu' finished (5/7)\n", + "2023-09-05 10:47:06,442 | \u001b[1;34m INFO\u001b[0m | dock-ht | Node 'combine' finished (6/7)\n", + "2023-09-05 10:47:06,792 | \u001b[1;34m INFO\u001b[0m | dock-ht | Node 'void' finished (7/7)\n", + "2023-09-05 10:47:07,294 | \u001b[1;34m INFO\u001b[0m | dock-ht | Execution completed :), total runtime: 0:00:05.570066\n", + "\t4 nodes completed successfully\n", + "\t3 nodes stopped due to closing ports\n", + "\t0 nodes failed\n", + "\t0:00:23.166020 total walltime\n", + "\t0:00:13.990148 spent waiting for resources or other nodes\n" + ] + } + ], + "source": [ + "flow.execute()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Parallel docking\n", + "While the above example allowed us to increase our throughput, we can go even further by explicitly parallelizing our workflow. In this case, we will want to run multiple docking runs in parallel, e.g. through a job submission system such as SLURM or just on a machine with multiple GPUs.\n", + "\n", + "We will use the `parallel` macro as a shortcut for this purpose, it will allow us to run a node in parallel and distribute data across it." + ] + }, + { + "cell_type": "code", + "execution_count": 32, + "metadata": {}, + "outputs": [], + "source": [ + "from maize.utilities.macros import parallel" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Workflow\n", + "We again setup our workflow as normal:" + ] + }, + { + "cell_type": "code", + "execution_count": 33, + "metadata": {}, + "outputs": [], + "source": [ + "flow = Workflow(name=\"dock-parallel\", level=\"info\", cleanup_temp=False)\n", + "flow.config.update(Path(\"docking-example-config.toml\"))" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can now add our nodes just as in the first example, but we now use the magical `parallel` function to convert our single `AutoDockGPU` node into a *subgraph* containing multiple copies of it. Data will be distributed using a `RoundRobin` node, i.e., one item will be sent to each output at a time, cycling through all available outputs. Outputs will be connected accordingly with a `Merge` node. If more than one output or input is present, multiple `RoundRobin` or `Merge` nodes will be used. Finally, we also need to set `loop=True` here to make sure the `AutoDockGPU` node can accept multiple rounds of inputs." + ] + }, + { + "cell_type": "code", + "execution_count": 34, + "metadata": {}, + "outputs": [], + "source": [ + "load = flow.add(LoadData[list[str]])\n", + "embe = flow.add(Gypsum, loop=True)\n", + "dock = flow.add(parallel(AutoDockGPU, n_branches=2, inputs=(\"inp\",), outputs=(\"out\", \"out_scores\"), loop=True))\n", + "save = flow.add(LogResult)\n", + "void = flow.add(Void)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Configuration\n", + "Configuration is done just like before, the embedded molecules will then be distributed over both `AutoDockGPU` nodes." + ] + }, + { + "cell_type": "code", + "execution_count": 35, + "metadata": {}, + "outputs": [], + "source": [ + "load.data.set([\"Nc1ccc(ccc1N)C\", \"Nc1ccc(cc1N)C\", \"Nc1cc(F)c(cc1N)C\", \"Nc1ccc(cc1N)C(F)\"])\n", + "embe.n_variants.set(2)\n", + "dock.grid_file.set(grid)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We can again connect everything as normal, the internal connections for distribution and merging are taken care of by the `parallel` macro above." + ] + }, + { + "cell_type": "code", + "execution_count": 36, + "metadata": {}, + "outputs": [], + "source": [ + "flow.connect_all(\n", + " (load.out, embe.inp),\n", + " (embe.out, dock.inp),\n", + " (dock.out, void.inp),\n", + " (dock.out_scores, save.inp),\n", + ")" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Let's check we're good to go, and also visualize what is going on inside `parallel`!" + ] + }, + { + "cell_type": "code", + "execution_count": 37, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": "\n\n\n\n\n\ndock-parallel\n\n\ncluster-autodockgpuparallel\n\nautodockgpuparallel\n\n\n\nloaddata\n\nloaddata\n\n\n\ngypsum\n\ngypsum\n\n\n\nloaddata->gypsum\n\n\nlist[str]\n\n\n\nautodockgpuparallel-sow-inp\n\nsow-inp\n\n\n\ngypsum->autodockgpuparallel-sow-inp\n\n\nlist[IsomerCollection]\n\n\n\nautodockgpuparallel-AutoDockGPU-0\n\nAutoDockGPU-0\n\n\n\nautodockgpuparallel-sow-inp->autodockgpuparallel-AutoDockGPU-0\n\n\nAny\n\n\n\nautodockgpuparallel-AutoDockGPU-1\n\nAutoDockGPU-1\n\n\n\nautodockgpuparallel-sow-inp->autodockgpuparallel-AutoDockGPU-1\n\n\nAny\n\n\n\nautodockgpuparallel-reap-out\n\nreap-out\n\n\n\nautodockgpuparallel-AutoDockGPU-0->autodockgpuparallel-reap-out\n\n\nlist[IsomerCollection]\n\n\n\nautodockgpuparallel-reap-out_scores\n\nreap-out_scores\n\n\n\nautodockgpuparallel-AutoDockGPU-0->autodockgpuparallel-reap-out_scores\n\n\nndarray[Any, dtype[float32]]\nscores\n\n\n\nautodockgpuparallel-AutoDockGPU-1->autodockgpuparallel-reap-out\n\n\nlist[IsomerCollection]\n\n\n\nautodockgpuparallel-AutoDockGPU-1->autodockgpuparallel-reap-out_scores\n\n\nndarray[Any, dtype[float32]]\nscores\n\n\n\nvoid\n\nvoid\n\n\n\nautodockgpuparallel-reap-out->void\n\n\nAny\n\n\n\nlogresult\n\nlogresult\n\n\n\nautodockgpuparallel-reap-out_scores->logresult\n\n\nAny\n\n\n\n", + "text/plain": [ + "" + ] + }, + "execution_count": 37, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "flow.check()\n", + "flow.visualize()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Let's go! Because my system only has a single GPU we won't actually see any speed up though (execution is blocked if required resources are not available)." + ] + }, + { + "cell_type": "code", + "execution_count": 38, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "2023-09-05 10:47:08,824 | \u001b[1;34m INFO\u001b[0m | dock-parallel | \n", + " ___ ___ ___ ___\n", + " /\\__\\ /\\ \\ ___ /\\ \\ /\\ \\\n", + " /::| | /::\\ \\ /\\ \\ \\:\\ \\ /::\\ \\\n", + " /:|:| | /:/\\:\\ \\ \\:\\ \\ \\:\\ \\ /:/\\:\\ \\\n", + " /:/|:|__|__ /::\\~\\:\\ \\ /::\\__\\ \\:\\ \\ /::\\~\\:\\ \\\n", + " /:/ |::::\\__\\ /:/\\:\\ \\:\\__\\ __/:/\\/__/ _______\\:\\__\\ /:/\\:\\ \\:\\__\\\n", + " \\/__/~~/:/ / \\/__\\:\\/:/ / /\\/:/ / \\::::::::/__/ \\:\\~\\:\\ \\/__/\n", + " /:/ / \\::/ / \\::/__/ \\:\\~~\\~~ \\:\\ \\:\\__\\\n", + " /:/ / /:/ / \\:\\__\\ \\:\\ \\ \\:\\ \\/__/\n", + " /:/ / /:/ / \\/__/ \\:\\__\\ \\:\\__\\\n", + " \\/__/ \\/__/ \\/__/ \\/__/\n", + "\n", + "\n", + "2023-09-05 10:47:08,826 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Starting Maize version 0.4.1 (c) AstraZeneca 2023\n", + "2023-09-05 10:47:09,829 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Node 'loaddata' finished (1/9)\n", + "2023-09-05 10:47:11,065 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Node 'gypsum' finished (2/9)\n", + "2023-09-05 10:47:11,076 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Node 'sow-inp' finished (3/9)\n", + "2023-09-05 10:47:11,208 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Node 'AutoDockGPU-1' finished (4/9)\n", + "2023-09-05 10:47:11,834 | \u001b[1;34m INFO\u001b[0m | AutoDockGPU-0 | Parsed isomer 'UPIWLIWRZMYFKW-ITHFDTRPNA-P', score -3.36\n", + "2023-09-05 10:47:11,875 | \u001b[1;34m INFO\u001b[0m | AutoDockGPU-0 | Parsed isomer 'UPIWLIWRZMYFKW-NNELSRSVNA-P', score -2.84\n", + "2023-09-05 10:47:11,900 | \u001b[1;34m INFO\u001b[0m | AutoDockGPU-0 | Parsed isomer 'DGRGLKZMKWPMOH-UHFFFAOYNA-N', score -4.41\n", + "2023-09-05 10:47:11,920 | \u001b[1;33m WARNING\u001b[0m | AutoDockGPU-0 | Docking isomer 'SNHYTHIEXHWXCQ-UHFFFAOYNA-N' failed\n", + "2023-09-05 10:47:11,921 | \u001b[1;33m WARNING\u001b[0m | AutoDockGPU-0 | Docking isomer 'BLUAPHUUFWSBEL-UHFFFAOYNA-N' failed\n", + "2023-09-05 10:47:12,962 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Node 'AutoDockGPU-0' finished (5/9)\n", + "2023-09-05 10:47:13,428 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Node 'logresult' finished (6/9)\n", + "2023-09-05 10:47:13,423 | \u001b[1;34m INFO\u001b[0m | logresult | Received data: '[-3.36 -4.41 nan nan]'\n", + "2023-09-05 10:47:13,784 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Node 'reap-out' finished (7/9)\n", + "2023-09-05 10:47:13,924 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Node 'reap-out_scores' finished (8/9)\n", + "2023-09-05 10:47:14,084 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Node 'void' finished (9/9)\n", + "2023-09-05 10:47:14,587 | \u001b[1;34m INFO\u001b[0m | dock-parallel | Execution completed :), total runtime: 0:00:05.175187\n", + "\t2 nodes completed successfully\n", + "\t7 nodes stopped due to closing ports\n", + "\t0 nodes failed\n", + "\t0:00:27.012650 total walltime\n", + "\t0:00:10.281256 spent waiting for resources or other nodes\n" + ] + } + ], + "source": [ + "flow.execute()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "maize-dev", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.12" + }, + "orig_nbformat": 4, + "vscode": { + "interpreter": { + "hash": "c7933071e4ac613f28c0e392a979b4cad638eb3c8e54dced70026f3f90605e4d" + } + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/index.rst b/docs/index.rst new file mode 100644 index 0000000..a0003cc --- /dev/null +++ b/docs/index.rst @@ -0,0 +1,89 @@ +.. maize-contrib documentation master file, created by + sphinx-quickstart on Wed Mar 8 17:24:58 2023. + You can adapt this file completely to your liking, but it should at least + contain the root `toctree` directive. + +maize-contrib +============= +*maize* is a graph-based workflow manager for computational chemistry pipelines. This repository contains namespace packages allowing domain-specific extensions and steps for *maize*. You can find the core maize documentation `here `_. + +.. toctree:: + :hidden: + :maxdepth: 1 + :caption: Examples + + docking + reinvent + reinvent-al + +.. toctree:: + :hidden: + :maxdepth: 1 + :caption: Guide + + custom-nodes + custom-workflows + +.. toctree:: + :hidden: + :maxdepth: 1 + :caption: Reference + + steps/index + utilities + +.. toctree:: + :hidden: + :maxdepth: 1 + :caption: Core + + Steps + Maize + +Installation +------------ +Due to current issues with installing dependencies from internal GitHub repositories, *maize-contrib* currently bundles a recent version of the *maize* core. To install, simply clone this repository and run: + +.. code-block:: bash + + conda env create -f env-users.yml + conda activate maize + pip install --no-deps ./ + +If you want to keep up-to-date with the latest changes to the core, clone `maize `_, switch to the directory, and run (in the same conda environment): + +.. code-block:: bash + + pip install --no-deps ./ + +If you plan on developing, you should use ``env-dev.yml`` instead and use the ``-e`` flag for ``pip``. If you encounter slow installs or dependency resolution, consider using `mamba `_ as a drop-in ``conda`` replacement. + +Configuration +------------- +Each step documentation will contain information on how to setup and run the node, as well as install the required dependencies. Dependencies can be managed in several ways, depending on the node and workflow you are running: + +* Through a ``module`` system: + + Specify a module providing an executable in the ``config.toml`` (see :ref:`config-workflow`) file. This module will then be loaded in the process running the node. + +* With a separate python environment: + + Some nodes will require custom python environments that are likely to be incompatible with the other environments. In those cases, the node process can be spawned in a custom environment. Note that this environment must still contain *maize*. Required custom environments can be found in the appropriate node directory. + +* By specifying the executable location and possibly script interpreter. This can also be accomplished using ``config.toml`` (see :ref:`config-workflow` and the maize example). + +Tips +---- +* If you're unsure where to start with a custom node, you can copy the example at ``maize/steps/mai/example`` as a template. +* For custom environments it will be easiest to clone the ``maize-dev`` environment: + + .. code-block:: shell + + conda create --name maize-new --clone maize-dev + +Indices and tables +------------------ + +* :ref:`genindex` +* :ref:`modindex` +* :ref:`search` diff --git a/docs/maize-contrib-logo.svg b/docs/maize-contrib-logo.svg new file mode 100755 index 0000000..83ab350 --- /dev/null +++ b/docs/maize-contrib-logo.svg @@ -0,0 +1 @@ +IMAEZICONTRB \ No newline at end of file diff --git a/docs/reinvent-al.ipynb b/docs/reinvent-al.ipynb new file mode 100644 index 0000000..8949972 --- /dev/null +++ b/docs/reinvent-al.ipynb @@ -0,0 +1,374 @@ +{ + "cells": [ + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Active learning\n", + "\n", + "This is an example of how to use REINVENT with Maize in a reinforcement learning workflow using active learning. This workflow builds on both the simple docking workflow and the REINVENT workflow by adding an existing active learning component to drastically accelerate the reinforcement learning loop.\n", + "\n", + "The general idea here is to only run the scoring of a batch of molecules on a subset (using our accurate but slow *oracle*, docking in this case), and predict the other scores using a simple machine learning model (our *proxy* or *surrogate*). Every iteration the proxy model is re-trained using the output of the oracle. This allows us to skip a large number of slow score evaluations and progress through the reinforcement learning loop faster." + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + ".. caution::\n", + " This is an example workflow not meant for production use, none of the settings are optimised for scientific accuracy or efficiency. It is only meant to showcase Maize's complex workflow capabilities." + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Imports\n", + "\n", + "We begin with all top-level requirements and imports, and ensure our software dependencies are setup correctly." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "from tempfile import mkdtemp\n", + "\n", + "from maize.core.workflow import Workflow\n", + "from maize.steps.io import Void\n", + "from maize.steps.mai.cheminformatics import ExtractScores\n", + "from maize.steps.mai.docking.adv import AutoDockGPU\n", + "from maize.steps.mai.molecule import Smiles2Molecules\n", + "from maize.steps.mai.misc import ReInvent, ActiveLearning, ActiveLearningProgress, EpsilonGreedy" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Workflow\n", + "We use the same configuration as before, note that you will need to setup the required software yourself." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "flow = Workflow(name=\"al\", level=\"info\", cleanup_temp=False)\n", + "flow.config.update(Path(\"docking-example-config.toml\"))" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We begin by creating all the required nodes. The workflow will again be circular, with the `ReInvent` node creating SMILES and accepting scores. We again embed the molecules first, and then send them to the `ActiveLearning` graph, which handles the logic. This graph requires us to supplement it with our oracle scoring function (`AutoDockGPU` again) and an acquisition function determining which molecules get sent to the oracle. We additionally add an `ActiveLearningProgress` node to save information over the course of our run, and extract the scores to send them back to REINVENT." + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "rnve = flow.add(ReInvent)\n", + "embe = flow.add(Smiles2Molecules, loop=True)\n", + "actl = flow.add(ActiveLearning)\n", + "alpr = flow.add(ActiveLearningProgress, name=\"log\")\n", + "acqu = flow.add(EpsilonGreedy, loop=True)\n", + "dock = flow.add(AutoDockGPU, loop=True)\n", + "void = flow.add(Void)\n", + "scor = flow.add(ExtractScores, loop=True)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Everything's connected up again as before:" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "flow.connect_all(\n", + " (rnve.out, embe.inp),\n", + " (embe.out, actl.inp),\n", + " (actl.out_oracle, dock.inp),\n", + " (dock.out_scores, void.inp),\n", + " (dock.out, actl.inp_oracle),\n", + " (actl.out, alpr.inp),\n", + ")\n", + "flow.connect_all(\n", + " (actl.out_acq, acqu.inp),\n", + " (acqu.out_oracle, actl.inp_acq_oracle),\n", + " (acqu.out_surrogate, actl.inp_acq_surrogate),\n", + " (alpr.out, scor.inp),\n", + " (scor.out, rnve.inp),\n", + ")" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Parameters\n", + "Parameters required for this workflow are the Reinvent configuration, the docking grid, and the Qptuna config (for the proxy model)." + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "rnv_config = Path(\"../maize/steps/mai/misc/data/input-intercept.toml\")\n", + "prior = Path(\"../maize/steps/mai/misc/data/reinvent.prior\")\n", + "grid = Path(\"../maize/steps/mai/docking/data/1uyd.tar\")\n", + "qptuna_config = Path(\"../maize/steps/mai/misc/data/qptuna.json\")\n", + "\n", + "tmp = Path(mkdtemp())" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "# The REINVENT configuration, excluding any entries for maize (these will be added automatically)\n", + "rnve.configuration.set(rnv_config)\n", + "rnve.prior.set(prior)\n", + "rnve.agent.set(prior)\n", + "\n", + "# The maximum number of RL epochs\n", + "rnve.max_epoch.set(50)\n", + "\n", + "# Settings to transform the docking score to a value between 0 and 1, with 1 being favourable, using a sigmoid\n", + "rnve.low.set(-10.0)\n", + "rnve.high.set(-5.0)\n", + "rnve.reverse.set(True)\n", + "\n", + "# Number of molecules to generate each epoch\n", + "rnve.batch_size.set(32)\n", + "\n", + "# Docking grid for 1UYD\n", + "dock.inp_grid.set(grid)\n", + "\n", + "# Deactivate constraints from the grid\n", + "dock.constraints.set(False)\n", + "\n", + "# The number of latest molecules to use for training the surrogate model\n", + "actl.n_train.set(128)\n", + "\n", + "# The number of warmup (no training), pooling (training only, no prediction), and production (full active learning) rounds\n", + "actl.epochs.set([0, 1, -1])\n", + "\n", + "# The configuration for the proxy model\n", + "actl.proxy_config.set(qptuna_config)\n", + "\n", + "# The location for the created proxy model\n", + "actl.proxy_model.set(tmp / \"model.pkl\")\n", + "\n", + "# The location for the training pool\n", + "actl.proxy_pool.set(tmp / \"pool.csv\")\n", + "\n", + "# The number of molecules to send to the oracle (the rest are sent to the proxy)\n", + "acqu.n_oracle.set(8)\n", + "\n", + "# The fraction of molecules oracle molecules to be sampled randomly\n", + "acqu.epsilon.set(0.2)\n", + "\n", + "# Save epoch information in our tmp folder\n", + "alpr.save_epochs.set(True)\n", + "alpr.save_location.set(tmp)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Check\n", + "If this method doesn't throw an exception, we have connected everything correctly and set all required parameters." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "flow.check()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Topology\n", + "We can visualize our workflow by simply showing the workflow object representation (or using `flow.visualize()` outside of notebooks)." + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": "\n\n\n\n\n\nal\n\n\n\nreinvent\n\nreinvent\n\n\n\nsmiles2molecules\n\nsmiles2molecules\n\n\n\nreinvent->smiles2molecules\n\n\n\n\n\nactivelearning\n\nactivelearning\n\n\n\nsmiles2molecules->activelearning\n\n\n\n\n\nlog\n\nlog\n\n\n\nactivelearning->log\n\n\n\n\n\nepsilongreedy\n\nepsilongreedy\n\n\n\nactivelearning->epsilongreedy\n\n\n\n\n\nautodockgpu\n\nautodockgpu\n\n\n\nactivelearning->autodockgpu\n\n\n\n\n\nextractscores\n\nextractscores\n\n\n\nlog->extractscores\n\n\n\n\n\nepsilongreedy->activelearning\n\n\n\n\n\nepsilongreedy->activelearning\n\n\n\n\n\nautodockgpu->activelearning\n\n\n\n\n\nvoid\n\nvoid\n\n\n\nautodockgpu->void\n\n\n\n\n\nextractscores->reinvent\n\n\n\n\n\n", + "text/plain": [ + "" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "flow.visualize(max_level=0, labels=False)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Run\n", + "Run the workflow, it will exit once REINVENT has completed all iterations" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "flow.execute()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Analysis\n", + "\n", + "We can now have a look at the results of our active learning run, and see if the score improved over time." + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "import pandas as pd\n", + "import numpy as np\n", + "import matplotlib.pyplot as plt" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We load the resulting CSVs containing the generated SMILES and resulting scores / predictions for each epoch..." + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "scores = []\n", + "for i in range(rnve.max_epoch.value):\n", + " raw = pd.read_csv(tmp / f\"epoch-{i}.csv\")\n", + " energies = raw[raw[\"score_type\"] == \"oracle\"][\"energy\"]\n", + " \n", + " # Unfortunately no way to round-trip with arrays in cells, so we need this ugly hack to parse back the values\n", + " energies = np.stack(energies.apply(lambda txt: np.fromstring(txt.strip(\"[\").strip(\"]\"), sep=\" \")).values)\n", + " scores.append(energies[:, 0].mean())" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "... and plot the results. We do not have many oracle calls here, so we won't expect to see a large improvement. But with significantly more iterations we should pick up a strong signal." + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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c3yDLhBklTRhAujCCIFIDH4TxWjAxE0ZBGEEkkTZnpgRh/uPoyQdhWZwJE4MwjQAU5elRbDZIj9EQb4IgUoFME6bzB2FiRYLKkQSRRPjuyFa7O22u+eEzYdnbmSMO7y42G6DVCFSOJAgi5dhCjC0CqBxJQRiREvhyJBC6SzEV8JmwihzLhJVafBkwPgij0UUEQaQCmSaMK0ea9b7BPW4vg8uTvQ1S4aAgjEgJbQEeMOnKwFg7gkGNAJQXmaTl2eoVZnN6pDvMUEFYM2nCCCKIVbvrcNtb67G+tindh5I1OMKVI3N8iDfNjiRSAl+OBNIXhImZsHyjThaMZKswv6Fd7hEGQCbMp3IkQQRz93s/Yn99O/bWt+Ffs8en+3CyAjHA0giAXitIy/O40qTd6UGhSR+0bTZDmTAi6TDGMiYTJpZBC0x6FHAf9mwtRzZY5R5hAFCcxwnzaXQRQcjwehlqG9oBALUNtjQfTfYgliNNei0EgQ/CcjsTRkEYkXRsLg8CDenTZY0glh0LTDoU5vkTwdkqzK/nRhaFLEdm6esmiFhptbsh9g0125xZPU0jlYhji/igCwgcXURBGEEkHKsj+EKfjkyYw+2B0+3TJRSYdLK0d9ZmwtqCM2FFMp8wyoQRBA+fHXZ5WE5mZ5KBaFFhCgjCTJQJI4jk0u4I/mClIwizcuL7ApMehVxGKNQ4o2wgVBBWYNRB01ENIE0YQcgJzNKToXFiEH3AjHp52MFnxnLRK4yCMCLphMqEpUMI3yoLwnQoMOogShOyVpgvG95tBABoNIIUgFIQRhByAm1bKAhLDGHLkZQJI4jkEqrOn46Lf2AQptEIyDf4dGG5VI4EgOKOIIwuMAQhJ7BETzcq8eP2eOHy+LR1geXIvBy3qKAgjEg6gUatQLqCMP9z5ht9QYiYEcpeYb58eLeIKM5vsbvgTdP0AiI7sLs8WLb1mCzg78wEfjc1Uwdx3NjdnEdYQDlSpgmjciRBJJ5MEea3BGTC+H9zIRPG+4MVdcyPZCx79XBEanjsk6345WvrcOVf1mZFJyFpwhKPzC1fF74caadMGEEknnZnZgRhfDBY2BF8iZkwp9ublV8AYhBWYNTByH35FctGF9GdPhE76/Y1AgC2HmmBw935x84EBl1UjoyfcCOLAMBM5UiCSC7WDOmO5MuRolErb1ORjRkhaW4kV4oEAr3C6CJDxA5/c5MNPk+BNyU0XzV+7GFGFgEBY4ucnT+IVwsFYUTSac+QcmSgMB+A3LA1y0qSLo9X+jvzonxAXpqkcgsRD/zNTSj9Z2cjcJ4q3aTEjywTFsGigjJhBJEErCHKka12NzwpFoTLhfkdQZgpe+dHNoaYGylSJCtHZtfrJlIHY0x2c5MdmbCAIIxuUuKGD8IiWlSEuFZkOzkVhLW2tmLx4sW46qqrMHDgQOTl5cFsNmPIkCG48847ceTIEdX7fPXVVyEIgqKfQM4+++yI65eXlyfiZacd/u64C1cWS3XQw5dN/OVIPhOWXV8AvCi/xEzlSCLx2F1euLmbqcAZsZ2RxvbAciRpJuNFVo4kiwoZuuirZA+zZ8/G4sWLAQAFBQWoqalBW1sbtm/fji1btmDRokX497//jTFjxijeZ/fu3TF+/Piwj2/btg319fU4/fTTw64zdOhQFBUVBS0vKytTfByZDO+Y36MoD3UdQ6WbbS6UBGRokkmo7kjeNT/bMmGy4d35geVI//+baXQRESOtASX8bLAYoHJk4rEpLkfmniYsp4IwALj44otx880346yzzoJO53v5u3fvxqxZs/DNN9/g0ksvxfbt25GXl6dof+effz7OP//8kI8xxtCnTx/U19fj6quvDruPZ599Fmeffbbq19JZ4DNQPYtN+PFQM4DUf7nxZZPCHBDmNygsR9JFhoiVwOxxZ9eEMcbIMT8JyDVhEWZHZkEQr5acCsKefvpplJaWBi3v168f3nnnHfTv3x+1tbX49NNPcckll8T9fF988QVqa2thMBjw05/+NO79dVZ4nUjPYn9wm/ogjNOE5YAwX+6Wb5Q9RsJ8IhEEegB2dk2Y1RGsVSVNWPxECsL4cmQ22gRFI6c0YaECMJHKykrU1NQAAHbs2JGQ53vjjTcAANOmTYv43NkO/0Xdo8gk/Z6uTJjZoIW2Y4J1Ngvz663hM2HFJMwnEkBgObKza8JC3ZC0Otxwe3KvTJZI5I75AZkwnT8MIU1YjmO32wFAcSky2r7effddAIhYigSAF198EU8++STsdjt69OiBiRMnYtasWTCZTBG36yyIJQqzQSvXIqVamN8RhBVwYvwCPgjL6kyYPAgrpHIkkQACS/jtITwBOxPhPgstdnfQZ4hQjt0ZXhOm02pg0Grg9HipHJnLbNiwQcqARRLaK+X9999HS0sLSkpKMH369IjrvvXWW7L/L168GPPmzcN7772H0aNHx30s6UYsUViMurRqkcS7dj7wkpUjs2x+ZKQgzKTXwqTXwO7yUrmFiJlcyIT5ljspCIuDSBYVgC8wc3qyc2pJNHKqHBkOj8eDOXPmAADOOeccjBo1Ku59iqXIyy+/HEajMeQ6p5xyCp555hls2bIFbW1taGhowHvvvYeamhrU1tZi6tSp2L9/f8TncTgcaGlpkf1kGmI50mLQyoKwVJb/PF6Gto5gkM+EyYX52RWM1Lc5pN9DXUCK83zLqAWfiJXATFhnz2TwnwXeVYiyxfFhd4fXhAF+XVguliMpCANwzz334KuvvkJBQQFefvnluPd34sQJ/Oc//wEQuRT5zDPPYM6cORg8eDDMZjNKSkpwySWXYNWqVejbty8aGhrw0EMPRXyu+fPno6ioSPqprKyM+/gTjTg7Mp2ZMCt3sRCNWgF5QJZtPmGNbb6/r1Gnkc1nExHPBV1giFgJ6o7MokxYzyK/LIV0k/HBjyMKLEcCgNng+x7OxSCs05Qj586diw8++ED1dosWLYro0fXiiy9iwYIF0Ol0ePPNN9GvX794DhMA8I9//ANutxvV1dUxlTZLSkpw11134frrr8fSpUvxl7/8JaTZKwDcfffduO2226T/t7S0ZFQg5nB74PL4uo0sBnkQlsquPF7vxWe/dFoNLAYt2pye7BPmd5QjyyyGkO+foo4OSbvLVwYIdYdKEJGwZrEmrE+ZGYeabACyr2kn1fCZMKMuVDmyIxPWyTOpsdBpgrDDhw9j+/btqrdra2sL+9hbb72Fm266CYIg4NVXX42q3VKKWIqMJsiPhBg4NjQ0oKGhIaxxq9FoDFvuzATauC9li1GbvkyYI9io1f9/vS8Iy6JypNfLJOfvQKNWkcDSMAVhhFqyTxPmL0f2KbNg1e76juXZ892QDmSasBBZ+byO7JjD7YXHy6Tu9Vyg05QjFy9eDMaY6p/JkyeH3N8nn3yCq6++Gl6vF8899xyuvPLKhBznjh078O233wIArrrqqpj3o9f7L5Bud+f9YuPNGy1GHcwGLXQdH7BUBmGhhneLiOL8bBLmt9hdkt9R4MgiEbKpIOIlqDuyk2cy+GCrqswccjmhHkeEsUVAbnuFdZogLJF8+eWXmDlzJlwuF+bPn4/Zs2cnbN9iFuz0009H//79Y97P5s2bAQAmk6lTjy/i74wtBh0EQUiLFom/Y+e7IwF/edLm8sCVJX5A9W3hPcJEyLCViJdWh/x909mDsMZ2eTlShHST8SEbW6QLDjvko4s693tILTkXhH333Xe48MILYbPZcPfdd+Ouu+5K2L4ZY1iyZAmA+EqRXq8Xf/7znwH4hnyL45U6I/JypO91iFqkVOosWsMI8wG5Z1amji6qtzqwene9YtPIxghu+SI0uoiIl8DPS2cfW9TMdUf2LrVIv1MHcXxEK0fm8uiinArCtm/fjvPOOw8tLS2YPXs2HnvsMcXbTpgwAVVVVXjnnXfCrvP1119j7969isYUvfHGG3j88cdx7Ngx2fJjx47hiiuuwMqVK6HRaHDvvfcqPsZMRF6O9H3QxIt/a4gRIclCngkLCML4DskMDEZcHi8ueu5rXPHKGrz05R5F28gyYeE0YVyZsomGeBMxkK3lSLNBi64F/psX8tKLD9nYohDCfD4TlmvlyM6bYomBW265BXV1dRAEAevXr8eECRNCrnfdddfhuuuuky07ePAg9u/fD6vVGnb/asYU1dfX46677sJdd92FqqoqdOvWDe3t7di6dSs8Hg/0ej0WLlwY9hg7C4GaMCBYEF6SAhPEVpkwP6AcmZfZrvn769ulLq3/bjmGmyZGL3NHMmoVoUwYES/BQVjnzoSJ2sjiPD19PhKIrUMTZtBqoAkhuuezY7lWjsypIMzh8JlXMsawatWqsOuFE/NHwul04u233wagrBQ5ZcoU3HHHHVizZg327duHDRs2QKvVon///pg4cSLmzJmDk046SfVxZBptzhDlyIAvt5QEYdzFojCoOzKzXfOPt9ql33ccbVXUPaQkCCumiwwRJ0HdkZ3YooIxJmW8iswGGHR++xpqXIkPR0dgZQzhEQYEaMI6eTZVLTkVhH3xxRcxb7tv376IjxsMBjQ0NCje30knnYQnnngi5uPpLMgyYQZ5ORJI3cVfiTAfyMxM2IlWv/O9zeXB/vo2VHfNj7gNP7w7bBBGwnwiDpxuLxxuuUbR5vLA62Uhsx2Zjs3lgbNDcyneoBTl+exr6CYlPsQSY6iRRUCAJizHMmE5pQkjUo81SjkydUEYJ8wPsqjI7NFFx1scsv9vO9oadZuGKCOLACpHEvER7rPSWS+i/I2IeIMi6iab211gLDX61WzE3hGsh/MiJIsKgkgS7QEWFYD84p+qNH9EnzA+E5bh5UgA2Hok+nzQBu6CEtaiIo8T5lMQRqgkXCdxZzVsDRWEiRkxp8fbaYPLTEAsMYYaWQSQRQVBJI1Ax3xAnnlKVQbGqsCsFcjMcuTxVnkmbOsR5ZkwrUaQBZk8BSadNKS4mbojCZVYw9hRxDq6yOXx4niLPfqKSYK3oSjquEGhbHH8MMaksUXhypEyYb4zO7walUJBGJFUeE1YfpjuyFQgBlcGnSZodlmBKfXHo4bAcqSiTFiHJqzEbAirz9FwARpdYAi1hLthiSUT5vZ4cd6fv8Rp85fhkx+PxHtoMdEcKhNGusm4cXq8ECu5xnBBGLe8s3fYqoWCMCKp8F/I5gzQhAV2RgYua8lAs9bAcuShJlvEjB1jTPIJK7WEzoKJiBcZKkcSaglXjozFK2zncSt2n2gDY8B/Nx+N99Bigv8M8MJ86XEKwmLC7ow8sgjIbZ8wCsKIpGLlShP5HZow/u4yVSaIoog40C0fCPAJy8BgJLAcCQDbIpQk250eqWstnChfhB8h5U2RcS6RHfBBGP8+iyUI40ub4cqcyUauCesoR5qpHBkvYikSCD2yCCCfsISxceNGvP/++2hqasKMGTMwYcIEaDQU5+Uy7Q4+E5YeiwrGmPTFHmhP4Vvm/xhk2tgiu8sT8pi2HW3BqX1DGwI3yOZGhh5ZJCKeC8Z8hrb8uSGISPDdkd0LTdL7rj2GIIrXbKbrM8hPjfAL8/3BZTONLoqJaCOLgMCxRbmlCYsrCPN6vfjyyy/x/vvv4/3338f+/fulNt4///nPKC0txQUXXICLLroIU6dOhdlsjrJHItsQgx+DTgO91heQpzoIa3d6ICZ5AkX5AGDUaWHSa2B3eTNOmM/rwXoUmXCk2VeajKQLU2LUKlLMjS5qbndREEYohg+WuhcasbVDytWWFZmw4HIkZcJiwxZlZBGQ292RqoOw9vZ2fPrpp3j//ffx8ccfo7GxEYwxFBYW4vLLL8fFF1+M4uJivP/++/jwww/x2muv4fXXX4fRaMTkyZNx8cUX44ILLkC3bt2S8XqIDEMsTfBlwDy9FnqtAJeHpeSLLZI9hUihSQ+7y5Fx5UheDzahfxe8/d1BAJE7JNUEYUVcZyhdZAg18MFS9wKT9HsswuqMCMK4TJeYASNhfvzYXbwmLHo5Mtc0YaqCsDlz5uCvf/0rHA4HGGOoqKjAT3/6U1x88cWYOHEidDr/7qZOnYqFCxdi3bp1WLp0Kd5//3189NFH+PjjjyEIAsaOHYuVK1cm/AURmYXYHWnmPmSCIKAoT486qzNFQVh4t3z/ch2OtzoyTpjP68H6drWgd6kZBxrasT3C+CIlw7tF5F5hVG4hlCMrRxb5g7BYRhfx5Uhr2sqRkTNh1LwSG7Lh3WHKkTS2SCHfffcd+vfvj4svvhgzZszAqFGjom4zevRojB49Go888gj27NkjBWSRZjcS2YN4VxsoiC/sCMJSkXniA6tQwnzxeADf8SqZzZgqeN+kbgUmDO5RgAMN7bC5PDjQ0I6+XSxB2/Bu+SXmaOVIutMnYoP/XJUXJi4T1pqmTJh4Q2jUaSSNEpUj48dO5ciIqArCPvroI5SWhhYDK6G6uhq33XYbbrvtNlVzFonOidvjny1nDrgDEr/cWh1uuD1e6LTJa+Dg79hDWVT4lvu/bK12t6wrKp3wmbBuBUbUlBfiP5uPAfDpwkIFYbJMWJRyZDqMc4nsgC/zlxf5G0Di7Y70zaT0BPn5JRvxJoS/MUlHJ3e2IQvCws2ONPi//3MtCFN15YsnAEvmvojMhBfoWgIyUDLD1iSXH/gv+HDlSJlNRQaJ82VBWKERg3sUSv/fFkac38hrwqKWIykISyRujxduT250d/E3N93i1YQFfAfEUtKMF7Ecz5fo8406KStO5frYUKIJM2g1EIsPuaYJI/8IImnwX8aBZcBUpvmVCfMzU6Auz4T5ypEiW8KI89UJ8ykISxSHm2w4/Q+f46wnvpCdg2xF/FyZDVrZ5yomTVhA4JZqXZjd5ZGCBT4LLupXAfp8xIrMoiJMJkwQBJg7fCRzTROmOghzOrP/y4VIDPzIIvEDJpLKDIwyYX6GZsI6NGF6rYASsx6VJWZYOkq7246GzoTx5cjomjBOmE/zI+Pi/fWHcaLVgUNNNizfdjzdh5N0xECpwKSTfb4TkQlrdaT2M9gcwi0/8P/p0kzurWvDE//ZhlW76tLy/PFiU1CO5B+LpZzdmVEdhJ199tno2rUrnnrqqaDHFi9ejM2bN8PrzY10PBEZmVu+MbQmDEhtJiw/XCaMH+Jty5wOyRMdmbCu+UYIggCNRsCgcl827GBj6PFFYham0KSTvNnCQcL8xLG/vk36PRc66cSbmwKTHhbu8x1TJsyR3kxYqM5IEVGq0Gr3Ne2kCpfHi+eX78LUP3+J55fvxq9eXye7se0sKClHAkBehy4s18qRqoT5K1euxJo1a9CnTx/ccMMNQY9fc801EAQBRqMRJ598MkaMGIGRI0dixIgRGD58OPT6zBA7E6mBd84O1ISlUhCu1CdMJFMyYS6PV8pqdeW6zwb3KMT3B5oAANuPtmJMlVxfKQ7vLsuP7JYPUDkykezjgrBM85tLNB4vkzSfBSYdTDotBME3eaE9hotoYHCRaq8wuVu+PHvMB2UtNhdKopT4E8HGg0343bs/ykyZ25we7DnRhpN7FSX9+ROJEmE+4C9V5powX1UQ9s9//hOCIOC+++6DxRLclQX4RsTY7XZ8++23+PbbbyEIPrXdTTfdhGeeeSb+IyY6DdYIQVi6MmFhuyO548mU0UV1VnlnpEgNJ87feqRFFoQ53V6pxT+aHgzwfSkadRo43F4KwuJkf3279Hu2/y2tdnmzi0YjwKzXos3piWlsUeBnLuVBmC18JizQKyyZQZjN6cEf/7cdf125F6GSbnvqrJ0vCHOrD8IYY1LskO2oKkeuWrUKOp0Ol112Wdh1xo0bh61bt2LJkiW44447cM4558BkMuGvf/0rmpub4z5govPA1/YtYSwqgORnDZRowvjgLFOyGPzIIj4IO4kT5wc65ze2Kxfli4gXHSpHxo7d5ZFGSgGZk01NFvzrK+i4wcrr0IXFa1ER6v/JRpYJywvIhKXohnHlzjpM/fOXeOUrfwBWU16AOef0l9bZV9ceZuvMxe5UpwljDJK1US6gKgjbs2cPqqqqUFhYGHYdjUaDQYMG4YorrsCCBQvwv//9D7feeivsdjs++OCDuA+Y6DxYZcO7MyMTFrYcmYEWFXxnZHeuHDmoXJ4J46m3KvcIE6Hur/g50CC/OGaSrjAZhPpMibqwNpXCfMZYRmvCipLcvNLU7sSdb2/AVX9dK72PDDoN7pw6CB/OmYALh/WU1t1bZ0348ycb5Zqw3BxdpCoIs1qtKCkpUf0kv/jFL8AYw//+9z/V2xKdF17nEWRRkUITRLHTSqsRwrZIyzNhmXEB5edG8pmwfKMOvUvNAHyaMC9Xt1BjTyEi3vnbXB443Lnz5ZdI9tW1yf6fKdnUZCH33vN9dsQOyXaVwnyH2xskeE9rOTIvfDkyUTcqXi/Dun0NmPfBZpzz1AppJiwAnNq3FJ/eegZumtgfeq0GvUvNECtzewPeZ50BvhwZ7vs38LFc0oWp0oQVFRXh2LFjYR//29/+hvb24HTpgAEDUFRUhB9++EH9ERKdFqVmrck2QRTv2vONurA6g0wU5svKkYVykX1NuX980X5ufFE9N7JIaRAW2CTRrSC1TuXZAC/KBzLnPZQsQpX4RcmB0+OFy+ON2pnr31dwwJVqXSafCQuclpGociRjDD/UNuHjjUfwyY9HZOVrwFfWvXvaYPxsTCU03Ng0k16LiuI8HGy0YU9dW6fTS9kUliNzdX6kqiBswIAB+Pbbb3HkyBH06NEj6PFrr7027LaVlZU4ePBg2MeJ7IPPhEXShCW7DMb7GYVDLszPjAtooFErz+AehfjvFt8N0TZufFFMmbCArGTgcxHR2VcfWI7MjPdQsghVjuQlB+1OD4rylAVhobJeqc6ENduUdUeq1U0yxvDjoWZ8tPEIPt54BIeabEHrGHQanD+0HPdMGyyTHfD07WLBwUYbWu1u1Lc50UVB53OmYOf0XeFmRwLy4d6UCQvDpEmTsHbtWvzlL3/B/fffr+qJTCYT2to6XyqViB3etDEwE5an10KvFeDyMDQnufzXKgVh4S1SjDoNDFoNnB5vxpQjT4QpRwKQOedvPdKC80/23RQ1xlSOlHd/EerZH5QJy4z3ULKIlAkDfJ/9orzwnzeeUN5XadWEJagcaXW4MeuVNdh4MLghTa8VcOaArrhgWA9MHtw94ncTAFR3seCrnT6z1r11bZ0rCOMtKgwRNGF60oRF5frrr4dOp8Njjz2G9evXq3qi/fv3RxT0E9kHb9ZqCXDM940D8QUJycwa2F0eODtm+UXKhAmCIBm2ZkopScyEaYRgzy9+huTWo/4OSfnwbmVf1LKLDHVIxkRg15q1YzB9tsIHmflSd2Rshq2hSo+p7470ve/1WgHmgKx9rJmwL3eckAVgOo2Aswd1xRMzT8G6e8/FX68dg0tG9IoagAGQMt0AsPdE50pmODoCKkHwzYgMBx+E5ZJrvqogrFevXrj33nvhcDgwefJkrFy5UtF2X331FU6cOIEhQ4bEdJBE50RWjjQGp6GLOoKeZJYjZWUTY+TEr/hlmCmlJFETVpZvlIYIi/Dji/gOyQYVw7tFZBeZDHntnQmH24PDzcFlpkzxm0sGfJAkNrVYYhxdFCrgak15OdL3vi/KMwTpreSaSeX6Vb5j9ldn9MW3907Gq784FZeNrgzSnUWjigvC9nQycb5YWvQZ+obXsvFBfC5pwlSPLbrvvvtw5ZVXoqGhARMnTsRNN92EvXv3hl3/yJEj+PWvfw1BEPCTn/wkroMlOhdtEcxaAX8GJplZA3nZJHIQJl5MWh1uWcdhOvB6mWTWGliKBBB2fBGfCSuNMjdShL/I0PxI9dQ22MBCvF0yJaOaDEKVI80xji4KXY5M7d9OfN8H2lMAsZcjD3P6r/NP7hGXyWt1l3zp98BO3ExHtKiIZE8BUHekYjQaDV5//XUUFxfj+eefx4svvoiXXnoJY8eOxRlnnIEBAwaguLgYVqsV33zzDZYsWYLm5mYMGDAAv/rVr5LxGogMRfQL0moEGHXBH0CZYavdrVjDpAZ5K33ku08xGGEMsDrdso7JVNPQ7oS7IxAMFYQBPud8cXzRjqOtGF1VKmXC8vRa2Z1lJHghcqZkATsTgXowkXT7rtldHjS1u1BelPhGi5A+YVwmzOZSnskKlfVKZTnS6fZKndyBejAAMOq0MBu0aHd6VJUjDzX6g7BexXlxHWNFSZ6koe1sNhWiviuSPQWQuz5hqoMwwKefefbZZ3H55Zfj5ptvxo8//ohVq1Zh9erVQesyxtC/f3989NFHyMuL741IdC5EvyCLIXQaOvAOMxlBmBKjVhE+6Gq1pzcIk7vlh76IDg4YXzS6qlQS5qv5W5IwPz74zsgeRSbJeiCdDR7tTjem/OlLHGqy4caz+uHOqYMSamsQsjsyRk1YKBF+KoX5zRFGFokU5el9QZiKz4fYCWnQauIW0ms1AvqUWbDruBV769vg9TKZjUUmI5UjowVhOWpRobocyXPGGWdgw4YN+O9//4sbbrgBw4YNQ35+PjQaDYqLizF+/Hj88Y9/xPr16zFgwIBEHTPRSRDvZkOVIoHU2FTwZZP8aEFYXuaMLpIZtRaG/gIfXM51SHaYtopji8oU6sEAGuIdL3wm7BRurl86y5Fr9zbgYKOvTLrwi9343bsbE1ryD/W5shhj1YQF/53anJ4gA9dkweu8ivJCf274qRIsVO05BGImrEexKSEBkyjOd7q9ITWImYqjoxxpjBKEmWTlyOxtagkkpkxYIJMnT8bkyZMTsSsii2jLgCCsxa6iHMkbtqY9CAs9N5JnULncpqLJ5pJmzqnKhMXhg0TIM2Gn9CrGfzb7/NvSGdBuCrBF+Oe6g2hsd+HZK0ZEzUgoQcyEGXQaGDu8n2LNhPHrFph00r7bUiQJ4N/zJREyYYAvALK7vFFL/c02l1RmrYizFClSzXdI1rWhV4k5IftNJh4vk7rT86JpwnLUJyyuTJhSDh06hAULFuDkk09OxdMRGYDXy9De8UEKF4SlQhDOl00Ko2TC+HJlun2eTnBBWNcw5cgCkx6Vpb4v+O1HWyUhP6AuCCsw6aWxKFSOVI+YCcs36mRWAukM5Dcd9gdhYhLmf1uO4Zq/fpOQ4FD8XPGfKXOM3ZH8Z7ScMytNVUmyMcLcyFDLlfz9eFF+ooKwvgFBWGeAH4OmphyZS5qwpAVhVqsVr732GiZPnow+ffrg7rvvxpYtW5L1dESGYXN5pI6xQLd8EZkwP0kXLKsaTVgKjkcpx1uilyMBYHDHMO92pwfra5uk5Uo7IwGf3kS070j36+5suDxeHOwoO/UpMwc0m6QxCDvksy2xGLR49RenSp/Bb/Y14KcvrZa9v2JBLEfy2WX+c96mQtPDlyP5JoJUifP5G8CiMJ+bYq5MqWTMGi/KryhJfBC2p5N4hSkdWQSQJiwheL1efPrpp7jyyitRXl6O6667Dp9//jm83typ7xI+otlTAKnXhKkpR6Z7dJGSciTg65AU+XpXnfS7Uo8wEbFDkiwq1HGo0SZpl6rKLLL3ULrKkQ1tTkkUPqRnEc4c2BVv/nqslB3ddrQVl764KuZsCmNMCpD4Gxt+bJGaiyhfjuQzYanyWZMJ88O4/BepLNnz44l6JioT1rXzZcJkI4uiliP9j1M5UiU//PADbrvtNlRUVGD69Ol488030d7ejoEDB2LevHnYvn07unXrloinIjoJsuHdYTJhvDVC8oKwYGfvcMiE+WkuRx6XlSPDB2EnceOLVu2ul34vU9lpyguP0+2R1pngB3f3KTMHNHek5z206ZC/FDm0wtcocEqvYrxzw+lSaay2wYaZL6ySrauUNqdH0h7yQZgsE6Yii8VbVPCzE1OXCVPWHSmi5LuKD8LitacQ6ZpvlP7GgQPjMxXZyCJVwvzcCcJiFuYfPHgQS5YswRtvvIGtW7cC8N0h9erVCz/96U8xa9YsjBgxImEHSnQuMiYT5uAzYcotKtJdlhO7I4vNekn4HIqacn8mjNeRlSocWSQiXny8GeCR1pngjTOryiwZUY7k9WBDK/zvj+qu+Xhv9jhc89dvsP1YK+rbnPjZy2vw8tWjMK5/F8X7l3VGcp/tPENsY2dEY9Z8o04WxKZKE8aXF4vDdEcGDrmPRjLKkYIgoG9XCzYdakFtQzucbi8MIfwXMwkqR0ZHVRBmtVrxzjvv4I033sCKFSvAGANjDKWlpZg5cyZmzZqFM888M1nHSnQi+CAsXAYqNeVI5d2R/OPp1PMwxiSfsEilSADoXWqWjCR51HquBc6PpCBMGXxnZJ8ys+y9nq5yJJ/dOrmiSPZY90IT/nn96fjla99i3f5GWB1uXLvoWyy7/SxUlirrtgv3meLNWttUCPPFcqTFqEW+0b+/UNYVyUBtJkyRJqwjEyYIQI+ixPlj9u2Sj02HWuBlvrFI/bvlR9+ogyVr96NnUR5G9ilRPFw9XmTC/Ag3k4C8sYOCsDB0794ddrsdjDFYLBZcdNFFmDVrFqZOnQqdLiFuF0SWwH8Jmw2ZEYSpKkem0Wizxe6Go0NLEc6oVUQcX/RDh3O+SFxBmM2FSlVb5y68R1hVFwt0Wg3yjTpYHe60ZVNFUX6eXovqrsEX6SKzHm/88jTMXvIdlm8/AafHi2Vbj+Ha8X0V7T+cATI/tqhdjVlrxw1bvlEn8/KzqthHPPDfPeFmOvIZMjXlyG4FxoRmqwI7JJUGYQ63Bw99uAUOtxe9S834cu7EhB1TJOyc3xev+QoFP1Ull8qRqt4dNpvvjTV48GB89tlnWLJkCaZPn04BGBEE/wUaang34BNqGrS+t2BzkoKeVq7UETgEO5DCDMmEneCNWqNkwgC5c76I2iCMvMJiY39HJixPr5XOlRjQpkNX2NzukgZHn9SzMOx7Ps+gxXUT/EHXCc7eJBrhml0MWg10Hc/XrnBskdfrF/nnm/RSly6QwnJkx/ud7xIORJYJi/L5sLs8kjQgUaJ8EblXmFXxdpsONUs3dqP7lCT0mCIh04RFyYRpNIIk3ieLijAMGTIEjDFs3boV48aNwymnnIL58+dHHOBN5CbtCjRhgiBIthDJyhqId+3RsmCAz2xSvGilqjMrFPzIoq4R7ClEeOd8ANBrhaieaIGobcEnALfHi9pGX8DTp8wsjQUSs0PpKEdu5vVgPYODcx6+4YN/z0UjnPeeIAiSYavSTBifMS8IyoSlqBzZ8X4vytOHHe0ku0mJcl7FsVVA4jzCRGL1Cvt2X6P0+5i+pQk9pkjYVAjzAb8ujDJhYfjxxx/xww8/4Le//S3Ky8uxadMm3Hfffejfvz/GjRuHZ599FkePHk3WsRKdCKuCIAwAivKSe8ESLxjRRPlAR1DYsV46M2Fye4row5cDM2ElZoPqOYE0ukg9R5rtcHn89hQihTJ39dReTH4M0RkZjq7cPEN1mbDw3nviZ12pJqwtIGPO3yylujsynD0FIC9TRrthTIYoX6QqRq+wb/c2SL+PqUpdEMaXI6NZVABcEJZDmjDVxephw4bhqaeeQm1tLT799FP87Gc/Q15eHtasWYPf/OY3qKysxJQpU7Bo0SI0N6tvfyayA14onh+mHAn4L/5WhxuuBM62A3xGmuIdlZIgDEDSM3NKOK6yHDkoIBMWyyB0tT5IRIA9RRe/qD2dHZKbDrdIv0cLwkrMBql8yHfWRkPeHSkPXPJUZsL4bFe+US8LwlKRjXZ7vNLzhNODAUC+QSdNHoj2+TicBHsKkaI8Pbp0eAAqzYR5vQzr9vsyYaUWA/pxfmPJRo1FBQCYDJQJU76hRoMpU6ZgyZIlOHbsGBYtWoSJEyeCMYbPPvsM//d//4fy8nL85Cc/wT//+U94POn/o1qtVixYsACXXnopBg0ahJKSEhgMBlRUVGDmzJlYsWJFzPv2er145plnMGLECFgsFpSWlmLy5Mn497//HXXbxYsXY9y4cSgqKkJhYSHGjRuHJUuWxHwsmQDfHRlOmA8k1zWfP4ZonZH+9cRMmFvxoN5Ew5eGlARh/PgiQN3wbhHKhKmH74yUZcLSaHUidkYadRoMiCLa1mgEdOnIhh1XEYRZHREyYQZ/JkzJ5ycwq1ZgSm0mjNftlUSYMqHRCDIvvUgcbEpeJgzwlySPtzoU+bHtPG6Vjnl0nxLVWfJ4UBuEiZkw0oSpxGKx4Oc//zk+++wzHDhwAH/4wx8wZMgQOBwOLF26FFdccQXq6uqi7yjJHD16FL/73e/w3nvv4cSJE6ioqMDgwYPR2tqKd999F2effTYeeugh1fv1eDy46KKLcOutt2Ljxo3o378/iouLsWzZMkybNg1PPvlk2G1vuOEGXH311Vi9ejV69uyJXr16YfXq1bjqqqtw8803x/Ny04pVgUUFkFzD1khlk3CIF1CPl6nyOkoksnJkYfRyJCD3C4t0MQmHWh8kAtjPZSL6lPkzYXyXbbIaTkLRandJ2ZGaHoXQaaN/vYu6sHqrQ3L+j/484T9XoibMyyAJwSMRWI60pFiY39jOe4RFvlETg7BoUyX4cmSihfmAPOBXkg37Zl96SpFA7EGYy8MSXhnJVBLu9NazZ0/MnTsXGzduxPfff4/f/OY36N69e6KfJiaKi4vx7LPPYseOHWhoaMCmTZuwYcMG1NXVYcGCBQCAefPm4dtvv1W13yeeeAIff/wxunfvju+//x4bNmzAnj17sGTJEmg0GsydOzfkPv/xj3/gpZdegsViwbJly7B161Zs2bIFn332GSwWC55//nm88847CXntqYYPYMxhHPOB5GZgWmRdXOqCMCB94ny15UhArgtT65YPkDA/FsJlwtJVjtzMlSJProgsyhcRgzAv8407UkJLhFFgfBCl5CYmsByp12ok7VAqMmF8aTFSOdL3uO8z0mJ3RwxYDzX53xeJFuYD6scXyfRgKRTlAwEWFUqCMO5akSvZsKTa7Q4fPhx//OMfcfDgQXzyySe44oorkvl0UenSpQtuvvlmDBgwQLbcYDDgzjvvxLRp08AYw9KlSxXv0+l0SgHcn/70JwwbNkx6bNasWfjlL38JxhgeeeSRoG3FZffeey/OOeccafmkSZNwzz33AAAefvhhxceSSSjNhBUmMQhTY9TqPx5+dFF6MkJiJsxi0EZsauAZwnXCdS9Slj3joXKkekSPMINOI5t5mK5ypGxcUc/IejARPshXqgsL1x0JyG+4lJTKZD5+HfsSdWapuAlqVuCW739c2WxZ0SOs0KRT/L2jhmqVHZLrOjJheXqt7HsiFcgzYdHDjVwcXZSSmQcajQbnnXceFi9enIqni5mamhoAQHt7e5Q1/SxfvhyNjY0oLCzEzJkzgx7/5S9/CQD4z3/+g9bWVmn59u3bsXnzZgDAddddF7SduGzjxo3YsWOH8heRIbQ7lXZHpigIUxjMZMLoohOiW77CUiQAnFPTDecPLcfoPiW4dGQv1c9p0mskU0kS5kfH62XY3+HH1afUDA3nx1WYRJ1jJELNjIyGzKaCy8BGIpxPGCB3zVeSCZNP1tB27NO3j1RnwsK55Yso8QrzeBmOdlhUVJQom0Cglr5d/Fq/aEHYwcZ2HO44nhG9i6FXUKJOJLFaVAC50yGp6ozceOONePTRR7Fp06aYn/DgwYNYuHAhpk6dGvM+kgFjDGvWrAEAjBw5UvF24jannnoq9PrgD/GoUaNgMpngcDiwfv36oO369+8fslxbXl6Ofv36AQDWrl2r+HgyBd6sNVIaOpnCfKuKuZH+9dJr2GpzeqSBxpEGdwei12rwwlWj8M6N42RDkJUiCIJ0p0+ZsOgcbbHD2aF56sOVIoHAcmTqStpiZ6RBq8HA7gVR1vbRNY5MmJYz1xThy0lKbCrkGXN9x7/+ICzZzTFqgjAlXmEnWh2SbUkySpGA6Enn+31PlCBsHe8PlmI9GBC7RQVAmbCQrF+/Hvfffz+GDRuGfv364fbbb8eKFSvg9UYW0P3444945JFHMHr0aPTp0wc333wzPvvss7gOPFG0t7dj48aNuOaaa7Bq1SqcfvrpqsqmO3fuBABUV1eHfFyn06GyslK2rpLt+Mf47QJxOBxoaWmR/WQC4h2uxaCVZQkCSVkmLJZyZBpGF8WiB0sUSru/CLk9RVWZPOPBl+hS9bdsc7ix+4TPQX1QeYHiUTmycqRCrzAxcCow6YI67SwqRxe1hpAtiP96vEx2EU8GfDAVbZ5isYLvKrkeTP3NkBJMei16dsyj3HvCGjFQ5UX5p6ZYDwYAdrfKTJiBMmER+c9//oPFixdj5syZqK+vx5/+9Cecc8456N69O37xi1/gX//6F2w2G7xeL1asWIHf/va3qK6uxvDhw/HAAw/gxx9/xOTJk/Hcc8/hwIEDyXpNihg+fDgEQYDFYsGwYcOwdOlSzJs3D8uWLVM1hqmx0XenUVISfhSE+Ji4bjzbBTJ//nwUFRVJP2LAl25Ex/xomqZUBWH5MQjz05EJU2vUmkjEO/12p0fK8hCh2VfHDe7uIs+EpaMcufVIC8Rr8VCFonwgNtf8SAbIZlk5UkEmLESnJf9ZbU2ya34z3x0Zpau4UFaODN3EcDCJRq081R3i/Ba7O2JDhSjK12oEDK8sTtrxhMPujCMIy5FMmKrZJoWFhZg1axZmzZoFl8uF5cuX41//+hc++ugjvPbaa3j99ddhMplgMpnQ1NQExhgKCwtx+eWXY8aMGZg2bRoKC1MrDAzHiBEjkJ+fj5aWFuzZswdWqxVvv/02JkyYgEmTJinej93uy1wYDOE/wEaj74tOnL0Zz3aB3H333bjtttuk/7e0tGREIGaNIQhLtBYppu5Imfg2DZkw3iNMwciiRBIYEKsph+Ya+yNkwtLRHanGKZ+na74/0FeSCWOMSZqwAmNw5sjCXUTVasLE74rA+ZHdlFVWY4LPhEWzqOCDtHDB9SHeI6w4OZowwOcV9tVOn+3Tvvo2lOUHf1Yb25zYedyXHR3as1Bxk08iUZ0J0+ded2TMZ0Wv12PKlCmYMmUKXnjhBaxbtw7/+te/8MEHH6CpqQk/+9nPMGPGDEycODGkVkotc+fOxQcffKB6u0WLFuH0008PuVzE5XLhlVdewe23347zzjsPy5cvx4QJExTt32TyfYk5neHvRhwO35dbXp7/zijW7QIxGo1SsJYpMOb32Ao3vFskVZmwQqXlSBNfjkxHJiyd5Ujes81JQVgE5OXI8JmwVJUjNx3inPIVdkYC6jVhDrdX0jyFzIRxF3r1mjDftpYUji5KtDD/cJKNWkX499yeE20Y1Se41Ci65APA6DTowYAATZiCErlcmJ8b2fiEhcajR4/G6NGj8eijjyZqlzIOHz6M7du3q96urS16C69er8fs2bNhs9lwxx13YN68eYo1a0pKhqFKj7Fu1xlwuL1wd/joRHLLB5IbhIUqdUSjME0eTyKZUI4EqEMyGvs7PML0WiHIkNPSMQje42Up0xWKnZE6jRA0xioSeQYtCow6tDrcqFMQhEXLLvMWFYo0YVHKkck2bBUzYYIQXTeqRJgvmxuZJGE+oMwrbF0aTVpFxGyWXisoMg825WA5MrX9qnGwePFiMMZU/0yePFnxc0yfPh0A8P333yveRvQc27NnT8jH3W63pH/j/cmibcc/Fuhrlum0KfQIA+TWCInPhIVvpQ9HgSwTltvlSCI0jDEpE1ZZaoY2oPEk1YPgbU4Pdh732d8M6F6gqOzDI2bDlIwuitbswltUKMmEietoNQKMHd8DsvmRSc6EiZqwQpM+6DwGokyY7wvCDDpNTKbJSlHiFSZ3yk/PjbwYSJl0yt6T1B2Z47jdbtm/SjjttNMAAN988w1cruAP5nfffQeHwwGDwYDhw4cHbbdr1y4cO3YsaLujR49i9+7dsnU7C7wWJJoOQRD8M9kSXf6TCfOV+oSlPROWvnIkZcKUcbzVIZVZAkuRIoUp7DTderQFooG7Uqd8ni4d7zOrwx1VTB8tu2xW2d0m7i/f6O+0LEhDJqwkSikSiF6OZIxJmbCK4ryIXeHxUlGcB73Wt/9QQZjN6cGPB33Z0equlpCasVTg6PicGBXeGMg0YdQdmXuITvl8sBSNiRMnoqSkBC0tLSFHDP31r38FAEydOhUFBf4yQU1NDQYPHgwA+Nvf/ha0nbjs5JNPxsCBAxUfTybA6zgsEUYWiSTLGkEMwow6jeKW/XyDTvLgSaXHk4ioyzHoNFFb5hON7CKTIZmwYy32jJtluS/MzEgeUYPYYnMl3etqc4yifBE+2K9rjTy6KNo8VkuMmjD+Jik/RZowj5dJ3zlFCuatyrV+wX+nZpsLbR2BQzJLkQCg02rQu9T33ttb1wZvwBil9bVNkiTk1DSVIgF/OTLPoOz7l1+PMmFZyB//+Ee8+eabQTqx1tZWPP7449Lw7jlz5gRtO2HCBFRVVQUFWkajEXfccQcA4LbbbsOGDRukx/7+97/jr3/9KwRBwL333hu0z/vuuw8A8Oijj+Lzzz+Xln/++ed47LHHZOt0JpS65YuIF/82pyehQ1ulLi4Vo0M0GkHqzmpNizDfF4R1zTcGeTAlm0wrR/54sBnj/vA5Tv/DMhxpDt8hnGr2h5kZySP+Lb0M0oU5WcTaGSmixjU/WolfrSaM9xwTSVUQ1mp3SbYe0TojAV93n2g4GurzIe+MTG4QBvid8x1uL460yM/btxmgBwPUlyNzcWxR6ntW08jGjRtx++23Q6vVol+/figuLkZ9fT1qa2vhdDohCAIeeOABXHbZZUHbHjx4EPv374fVag16bO7cufjqq6/w6aefYuTIkRg6dCisVquk6Zo/f37IkuKsWbPwxRdf4JVXXsGkSZOkzNjWrVsBADfccAMuv/zyRP4JUgLvlq8mEwb4MgeJSp2LepLA+XbRKMzTo8XuTnk50un2Sp4/qdaDAfIW/OYwPkip5PNtx+Hx+jptv9xxAj8d0zvdhwRA3hkZNhPGmf4221yKy+GxIHZGagRgcLn6cqSaDslEZsJcHq9U1uW3kwnzkxiEqemMlNbLM+Coyx6yHHkoRR5hItVdLYDvUoG9J9pkgV8mBGGMMSkTplSnmItji3IqCLvlllvQo0cPrFixAvv378fevXthMBhQXV2NCRMm4Prrr8fo0aNV71en0+Gjjz7Cc889h0WLFmHnzp3Q6/U455xzcNttt0mC/1C8/PLLmDBhAl544QVpHNTYsWMxe/ZsXH311TG/1nQSyvsnEoEZmEQEYV4vC3mXrQTfHb4NLTbf2JRUZaTqrHxnZOqDsEzLhPF/j331yue5JhslmbDAGaTJyozYXR7sONYhyu9WIDO7VArfhRvNK4y/MQkVWOap8AkL18DD+48lUxOmxiNMWs+sx9EWe9RMWGDHbDLoy4vz69swYUAXAIDb48X3HfYU3QuNqCxN/rGEwuVhklYx0ug6nlx0zM+pIGzkyJGq5kLy7Nu3L+LjWq0Wt956K2699VbV+77mmmtwzTXXxHRcmUi8QVhCjsHplkoNSt3yRcTMmdPjhcPtVd1tFivptKcA5BeiTNCE8VkZ3hw13YiZMK1GCJvxSOZMVJ4dx1ol7c+QGET5QOyZsFDee2bus9IWJYsVbqJF6jJh/myvEk0Y4NeFOdxe2F0e2XdDquwpRGRB2An/52PrkVapBD6mqjTlsgYR3qjVqGBuJEDdkQSREORBWPQApjAJF39Z2SSEs7fS40mlYevxlvR1RgKBY1nSH4TJMmF1mZEJY4xJmbBeJXnQh/E+SpVhK68HOzkGPRjg0x+KRBtdxAdFoTLMOq1GspqImgnjypX5htCasGROrWiOJRMW4TPCZ8J6paAcKQvC6vwymUwoRQLqRxYBuTm2iIIwIuHwQmRLFLNWIDlZg2jalUjI50emrkNSlglLgyZMqxGkv1U6pgUEwgdhBxrak95lqIT6NqcUiPQJU4oEAiYvJPE9JHPKjzUIUzHEW4n3npj9jhaEWcNkwmQWFUmcHRmTJswcPrgW3fI1AlBelPxMdrcCo9QIwdtUZEwQxrvlx2JRQUEYQcRGJpQj+S9vNd2RgFxUnUpxfrrLkYD/IpMJ5cg6q79cZHW4UR9hUHEkWu0ufLrpaNihy2qINDOSJ1XZVNEpXxCAk3rEVo4stRgko9J4hfmAv0MymudYaxhNmFGnga7jeDJNmC/3CpO/n8RMWPdCU9gMaSIRBEHKhtU22uB0e8EYk4KwAqNO1fSERMOXI/MUliNNOSjMpyCMSDhqgzCZE3WCymAticqEpTAYOcHZA6RrbiPv2ZbOzJPN6Qm6AMeqC7vrvR9xw+Lv8OvXv4v7uPZyZdGImbAUlCOdbi+2H/WJ8qu7WGIe0KzVCJK7e3SLiuifKzH73RbFoiKcMF8QBCkzllxhPqcJy1OmCeM7iPkbFbvLI900pEKULyIGYR4vQ21jO/bVt0vHMaqqJOoUgGRii6EcqddqJBNaKkcSRIzw5ch8BZqwoggp/liJpxxZkKJSUiDpHFkkUtxxMfJw3aXpoC5EWSwWXRhjDF/uOAEA+O5AY5CppVr4QLBvlwiZMFlJOzlB2I5jrXB2+OrFqgcTEYP+Oqsz4t9ILEcKQnipgajrsbk8EfcVrhwJ+IOyZL4Hm2PIhIULrlPtESZSHSDO/3ZvZpQiAXk5UU1zk7guBWEEESP8HW60Ad5AcsqRrVEGDUcibcL8jlKQRgDKLOkJwkq5eXdKZgkmi1DapP0N6oOwE1aHFJDzDumxwltlRMqEyXWOyQkkNh+Oz6SVR2wE8XgZGiOUbcUSYr5BF3YsD9+ME+lCao0wY1b8fzKF+TFZVITJ2qfaI0wkcJD3NxmiBwMAu1u9Jgzw68JobBFBxIg1AzRh0QYNR4LPYiTzIhCIWArqkm9MWxmB7+o62Jg+l/q6EAFgLOXI3cfl29S3xRdYisegESJ3wAWatSaDeJ3yeZSK88XPQ6QbG7PCId6yICxgf+L+HW4vnO7ETdHgkVlUqPAJE+HP6+E0ZcJE13zA5xW2riMIM2g1OKVXfO+JeJFnwpSHGnwmNRegIIxIOLIB3iod8xMmzI9HE5YGYb7HyyQtR7pKkQDQq8RfYjvYmD5biFCBQCyGrbtPyCdc8GJ/tTDGpC60nsV5MEYYxZKKciTfGXlSz9hE+SKy0UURbCqUjAKzKBxdJCtHhsmEAdH9xmJFFOYXmHTQKRTSy+er+t9LsnJkKjNhXDb2m70N0mdkWGVRyvwNwyELwhSOLQL8mbBo3bXZQk6ZtRLqaXO4sWTtfhxoaEdliRnXn9VP0TZAR5eTgi83k14Lg04Dp9ubpHJk7JmwVJUjG9qc8HToZ9LVGQlA5q5d25DOTFhwsBRTJiwgCKuPIwhrandJmaBwTvkiJr0WRp0GDrc3Ke8ht8eLrUd8QVjfLpaQxqlq4L3CwnVI8mOGImbCFI4uiliO5F6P1eFGiUWZcF4NYjlSqR4M8GsmAXl3ZaqNWkWKzHqUWQyob3Ni13H/e310mkuRQPyaMIfbC6+XhS17ZwuUCSMiohEEPPbJNixecwD/3XJM0TbiF6+aeXniHWYyfMLUzu2T6XlSVI7ku9LSYdQqkimZMF6YLw5Ub2p3qe6e3X0iceVIJTMjeQoT/J7m2XXCCkdHmW5InFkwAOhWGH10UTiH+0B41/xI2YxwFhWB/0+GJMDrZVI5slhhZyQQPmt/ME3lSACo6hJ8Q3BqRgRh/jJynkFFOZL3CnNnfzaMgjAiInkGrVSqOKBQGC22ppsVdEaKiF9uifKnapGNV4mjOzJFmTC5R1j6grCexSaIU07SqgnjAoERfUqk3/c3qMuG7T4eUI6Mo9lAycxIHvF9l4xA/seD8Tvl8ygpRyrNLpsVlhLDWVT49p/c0UVWp1uaa6gmE1Zg0kmfD1l3ZMdnpdisj9kqJFb6BgRhggCM5D4z6cIWazkyx+ZHUhBGRKV3qe+u/0SrQ9GHQvzSVOKWLyIGYe1OD1ye+IW48ZQj+QtCqjRhJ7gLX9fC9JUjjTotuneUQ9OqCeOCpVG9/RcUNbowm9Mj0+oAQF2Mhq++51aXCRPf01aHG+4EvKd5Nh+O3ymfR1aOVJAJi1SOtCi8iPKasMDAhf8MJsM1n8+oKhXlA4BGI/hvGDv24fEyHO0YOZbqLBgQHIQN6l6g6jUli1jLkbk2uoiCMCIqYhAGRL8wuzz+biY1d4SJFueLgaBOI6jqzAF88+9S0SLPkynlSMDf9VdndabtTlTMhBWYdBhU7u8A21+nPBMWqAcDgPooY3kiIcuEhSgBBcJbnST6fSTrjOyZ2EzYiTCGrUqDMLkmLLpFhVGngUEn/4xaklyOjMUtX4Q3NAaAYy12Sc+ZjiCsOuC9eGrf9JcigdjGFgG5N7qIgjAiKpVcEBatJMl3Q6kJwooTHISJX9z5Jh0EQb2wszDFMxQzpRwJBNpUpCcbJnYxds03onep/yKjxissdBCWmEwYf2MSjmR1SDrdXmzpyIRVlubJzI5jxWLUSRmscMJ8PrscqRFA1h2pQJgfSrNZYExuOZLvbFSjCfOt36H1s7vg9TJZtjWVbvkivFcYkBmifCAOiwrZ6KLk2JNkEhSEEVHprSII47uhlLjliyR6zIu/lT42fUYh90WbCuRu+ekrRwLyoDsdujB+ZFGXAqOs9KemQzJQlA8g5vmTvuf2vfd7FJkU3dkny7B17d56qUwzpk/iLrhiNiycSa/iTBjvExbJosLhv1EKhF+WjNFFcWXCOkYXMeb7m/CdkZG845JFoD4xE0T5AJUjlUJBGBGVSu6LJWoQptItXySR5UjGmN9U0hhblkC8yNhdXjhS0KHDlyN5fU46SHcmjBfld803wmLUSQGCGk0YnwkTy12hxiEpodnmQkNHAKdEDwYkz7B12dbj0u+TBndP2H7Fv3Gr3R2yDMRnwiJ1HJsVZMIYY1JwFWpf+UnPhMWmCQtcv8nmTNvIIhGTXosB3Xwl+35dLSgvSu9NnEi8FhUABWEEAQDozV10aqMEYZG8fyJRlMBRQXaXF+4OjUbMmbAUu+aL2YcSsz5IH5NqKjmbito0ZMJ4YXiXfF/WoQ/XHKLUvFPsjNRrBZzUw2fjEC7AiMYBlZ2RQHLKkYwxLNvms4rRaQScMbBLQvYLyP3pQpUklU6h4McWhbOocLj9n9GQQZgpuZqwZs4tnx/KrQReOtHU7kqbUSvPk5cNw5Wn9caffjo8Lc8fCplFRYyaMOqOJAgA3QtMMHSYrkYz8OS/dM0K3PJFEpkJa3XE3hkpokRUfbTZjiVr9+P99Ycial+iwRiTgrB0GrWKpNsrjLeR6NKRFeTnNCqxSvF4/e72fcosKOdKvA0xlCTF7jdAue4nkTcWIruOW6XP4GnVpXGbtPLIbCpCBGH8DZbScmS4z0W0m7WCJDvmJ0KYD/i+q9Jl1MozrLIYj15yMk7pVZyW5w+FLWZNmH/dXBDmk2M+ERWNRkCv0jzsOdGGAw3tYIyFFburnRspUhRmMG4sKNWuRKIwjFeY18uwclcdlqzdj8+2Hpe6ogpMOlw6shdmndYbA7sXqHquFptb6ihN58gikR7FJmgEwMvSownjRwuJgUFVgC5scI/IBqWHm2ySmWm/rhaU5fuzHfVWp2oB9TEuCOuu8BwlWucIAJ9xpchzahJXigQCOySDg7AWxRYV0TVh1ijGr/lJ9gmLZXi3tL6ZL0f6M2EmvQalSXD276wkQhOWC6OLKAgjFFFZYsaeE22wuTyoszplX9g87c4Yy5FhBuPGQkKCsDx5KanO6sDb6w7izW8OhMzEtNrdeHXVPry6ah/GVJXgytP64Lyh5Yq+fGR6sDR3RgKAXqtBj6I8HGqyRS0/J4MToTJhXBu+El3YLk4P1q9rvmx8Vl0Mrvny7lVl2cpklCM/3+afWjF5cLeE7FMk2hBvpd2RZmN0TVi0TFjSNWFxlCPlN4xOKRPWszgvpk7sbMXODV43qpBY5JomjIIwQhGBHZLhggWrI/5yZLyu+XKj1vg1YfM/2Yadx1vh8jDZOt0KjLh8dCWOt9rxwYbDkgbi232N+HZfI0o+1GPmqF6YdVqfIENFnlgu8MmmosQXhDW2u2B1uFWPfooHXjzfpeN91qdUXYck75Tfr2u+rGs3FpuKEzEEyonujmxsc+K7/Y0AfNm9Pgq1aUqJlglTbtaqIBMWJQjj95Fsn7B4hPn76tulQCFdpchMxd6RxTLpNaqC01zzCaMgjFBEoGHrqDBjMSKNIolEQjVhCgXEkeAvMluOtMgeO2NAF1x5Wh9MGtwN+o4My73TT8K/vj+IJWsPYGdHANDY7sIrX+3FK1/txaSabph7Xg0GlQeXKjPJqFWkV0kevtnr+/1gYztqytXNJ5z/7634z6ajeOySkzGuvzrxeF0IYT4vht+vIBPG21P065Yv0+3EYth6jLMQ6a7QQiTR3ZHLtx+XRu1MTmBXpIh8iHewYSt/cxNJauC76PosHMJmwqLMdtVoBOQbdbA63EktR1oMWtWNMHzmbAs3uSAd9hSZjDj3UU0pEsi9sUUUhBGKkBm2RrgItidCExbnBcuagHJk4IW2zGLAzNG9MOvU3iEzEEV5elw7vi9+Pq4K6/Y3Ysma/fjkx6NwdoyrWbbtOD7ffhyXjuyF3547UHbXLPcIy4wgjO+QPNhgUxWEHW+x46UVewAAL365J84gzPf3KDLrUWzWo6ndpTAI82fCqrta4ODuqGPxChMDZa1GQJlC3U+iy5HLtiXHmkKkm8JMWJ5eK918hEIQBJj1WrQ5PWE1PbJMWJjPqBSEJTETprYUCci/qzYf9k8uoEyYHDGLpWZuJBDQHUmZMILwUVmqzCvMKnPMV+cNY9Rp4HB74+4ka1HoZxSJ8f274PLRvdDQ5sRFwyswdUh3GBV8mQiCgDFVpRhTVYoHLnTi3e8O4m9f78WRZjsYA9757iA+2HAYvxhXhRvP7odisyEjy5HxeIVtP9Yq/X5AhbmqiBgAFJh0srvoPmUWNLU34XCzDXaXJ+IdtliO7FZgRKFJjzIuyxPLEG8xUO6Sb4BGo6y0kshB8E63F19uPwHAFwSM7F0c1/5CUZZvlBoyQgVhYuCk5MbGbNQpDsLC3azlm3RAS+I1YYwxNHc45scyY5EX5vPNCulwy89kRHlGngpZSuD6FIQRRAdKRxfx5Qc1mTDA94V4vNWR0HJkrC38Bp0GC2YOi+s4Si0G/OrMalx9eh+8vnofnl++G802F5xuL176cg/e/OYAZk/sLxO/Z0o5kj/far3CdhzzZ6EON9nh9TLFgQsgH1nE06fUjA21TWDMFxj27xa6C7WxzSllu/p19ZlYduG6I9UO8fZ4mZSdU1qKBPwzSK0Od9zv6XX7GtDaEYxMHNRV1miQKLQaAaUWI+qsjpAWFZIBsoIgzGLQ4gTkEzR4ZHYX4YKwjuVWh1v1eygS7U6PpO9Ua08BhA/cKBMmRwyg1IjygQBNWA6UI8knjFBEoUmPko4vrEgdc7I7XBWO+UDwYNxYSUR3ZCIx6bX49Zn98OWdE3H9WdWSBqXF7sYf/r0N/93i73jLlHJkPJmwnVwmzOnxhuy0C4fdxY0sCgjC5DYV4Y9pTx0nyu/mKx0XmvTQdVzE1WrC6q0OSYulNkiWZpDGWVKTWVMkoRQpIorz66wOeL3+RhSPl3GZsOiBi+gV1h6jRYXvefhB4InLhsnsKWIIwsSsfSDpMmrNRLxeJtnuxKUJy4FMGAVhhGJEcf6RFrv0AQukLUZNGOAPwnx3qrEPbpV3RybOzDJeisx63H3+YHxxx9m4bFQvBDYM5Rt1qkY9JZPyQhO0HUGLWq+wHVwQpnZ7vgwW2IXIa/Ei2VTsPs6J8jsyYRqNIHk4qe2OPC47JnXlYmkGaRw3FrxLvlYj4KyBXWPeVzTEINPlYbKbIaVGrSJiZ7TT4w35WVYyWSNZNhW8PUWRyuHdIoHBm1YjyAyBcx2HOza3/MD1KQgjCA6xRMUYZKM6eNqcsWnCgMSJ89VeMFJNz+I8PHHZMHx665mYVOP3egrVOZkudFoNehb7LipqvMIYY9jJlSOB8O+VUIQaWSSidJD37gCPMBFRF1bf5gBjLGi7cMRi1CoiBmEOtzfmdvvdJ9qkzN+YqpKYdExKCecVptb2xcwFUKF0YaqDsASK85vjcMuXtgsI3soLTUkpEWcize0ufLXzhGRUHYpY3fJ961N3JEGEJFAXFsr7SsyE6TSCNOpIKYFBWGA5SimtCkodmcCg8gL89dox+GZvA77eVYdLRlSk+5Bk9Co2o7bBhha7T9Ok5OJ/tMUuaZdE1JQzQ40sElGcCeOCsP7d/EGYGNS5PAwtdrfiYCaexonADkm1pRkg0KA1eaVIIGB0UYtDmv4g13BF/7tZAoZ4B/6tlZQjZfMjE5kJi8MtXyTw9Yg3LNnOA+9vwuur9wMA/vObM8PeOMbqlg/4NGSixUku+ITlRuhOJIRAw9ZQiHe9FqNOtXs0P/JjOdeOrxbxrl0QgPwMKe9F4tS+pfjtuQNRFcHQNR3EogvbEZAFAyDz6IoGP7KoS0A5sku+Qbq4R+q6FD3CzAatrETEB3V1KnRhMgsRlZqwRBi2ykcVJdYlPxCZV5jVnwFUq7M0RzFsVZIJK0hSJiyeuZEiRQHb5Yoon+8A3XCwKex68QRhgiBIJclcGFtEQRihGJlha5ggTPxytahsSwaA6af0kHRST/13R8wjc8QLRr5Bl7COqlykUmbQqyyQ2hmgB1OzLSAPjgK7IwVBkLJhBxttIbVGDrdHukGo7mqRnX/e30uNLuxYK1+OVKsJi8+wtand75Jf3cWCaq68mgz4xhBen6dWZ2mJMrpISQNPsuZHNtni14QFZsJyRZR/Sq8i6fcNtU1h1xPtKQD1QRjg14WRJowgOJRkwsRypFpRPgCM6F2Cq8f2AeD78N3zrx9VaXcAXxdXY4fwNhP1YJ0JeSZMWSAVKMoHVGrC+HJkiKyTqAtzexkOh9jvgfp2SavSLyBg4b3C1HRIxmOmG69h64odfu1NsrNggDzw5V93sjJhFoM27I1SPlf2zDxNWGAmzBxmzezi5Ioi6UZ548HmsOvFownzbeMLwqgcSRAcPYr8HXOhgjCvl8nKkbFw59RB6FHkyzZ8tbMO735/SNX2C/6zDY0dX7K9SnPjizFZ9OJc85VmJflypHgeDza2Kw6mQ40s4ommCwsnygeAshi9wsQRPoIAxW75IvJypPogjC9FJsMlP5BwwvwWlTpLsyFKJkzMVkfYV7I0YY1cd2RJDI75QHDwliuZsAKTXvpcbTvaEjZIcsRRjgT8NhW5IMynIIxQDN8xd6A++MLa7oq9M1KkwKTHo5cMlf7/8EdbQrp3h+LDDYelcTk6jYDbzx0Y0zEQPvgpCUoyYYwx7Opwqu9VkocBHaJuu8uLBoVBT6iRRTy8V1goXZhsZmRAEMYHdWoyYcckt3yj6g64wjiCMJfHixXbfUFYoUmH0VWh57Umkm5cuTVcObJQdRAWfCEVM+aRJlrkc98hGacJC8qE5YYwH/CXJF0ehq0Bc3VFxLmRgHqLCn4bm8ujuhrS2aAgjFCFWJJsDeEC3h6HUSvPOTXdcdGwngB8Oprff7g56jZbj7Rg7jsbpf/fN30wTqsui/kYCF8noF4reoVFz4QdbrZLZaaB3QtkYmWlJUlRmB84skgkWiZMDAIBv1GrSJmFL0cqCwq9XiZlhGKZZsAHLGoNW9fta5S2OWtQt4jzGhOFxaCVLoB8ECafx6pEE8ZbVMhft9fLYHUqCcK4cqQj/tmb4nNv7hi6rdUIcQjz5Rm0XBpZNKxXsfR7uJKkzclrwtS/b8VMmJdBmr+brVAQRqiC14XVNsgvrErmwSnlgQtPkr4gP9p4BJ9xrvKBNLU78es31kk6hEtH9sLPx1XF9fyE7yIlBlIHG21R70h3HPXrwQZ0z49JUyZe+ANF+SLRvMLEcqQgAFUBg9Z5jVl9m7JMWH2bU9JkxRSExZEJk1tTJF8PBviaH8SS5PHWeDRh/gA6UBPW7vJAfCtFLEcmwaz1230N0g3BGQO6KJoHGwo+E1ZqMWSMyXIqGFZZLP0erkMynu5IIHB0EQVhBCHB64QCdWFtMQ7vDkWXfCMeuOAk6f/3Ld0UUtjs8TLMefMHKSA8pVcRHr1kqGp7DCI04vlWMv+QF+UP7FYgC8KU2FREGlkkUl5oksY+BWbCGGPS4O7KEnPQlz+v56prVZYJOx5HZyQQnwHxsg49WLJd8gMRg7BmmwuOjrKS6u5IQ/hMWJsCewrf83CasASVI5euPyz9fvHw2H35eGF+rthTiAzuUSBlyMN1SPLlSFMMgW4uueZTEEaoIlKHZFscw7tDccmICpzZcfE52mLHgk+3Ba3zxH+246uddQB8F9kXrxoV050XERo+kArMfAbCi/IHdi9Q7TMm74wMLZjWaAT06XgPHmhol803PNbikCY29Osa7Llm0muli36dwkyY3Kg1zkyYiu7IPSes2FPny/SN6lOC4hgF5LHAv06xPKw6E8bdhLUFaML4fUX6nuADtLYEZMKcbi8++fGI7/gMWkwZEnujA9/kwWsncwGjToua8kIAwJ66NlmALiKzqIjBriiX5kdSEEaoImIQliBNmIggCHjskqFSaWPxmgP4Zm+D9PhHGw/jxRW7AfiE+M9fOTKntBmpQO4VFjmQ2nnclwkTBJ9TPd+2r0QTFskjjEcsSTrdXhzlRgpF6owUES+eSjVhx7n9d4shEybThKkwa/2cMyuelAJrCh65a77v9cumUCi4weLLc4EdbnL3/fD7siS4HPnF9uNSNnLKSd3jKiH2KjHj8tG9UFGch2vH9Y372Dobwyp94nzGgB8PBevCZOXIEMPOo5FLo4soCCNU0TvCRTmRmjCRXiVm3DFlkPT/u97dCLvLg61HWnDn23Ih/lgS4iccpbour9c/M7KyxIw8gxbdCoycsD96EHYiwsgiHrk4368LkwVh3cIEYR0lyWabK+wQep543PIBX8Ai2mCpKUcuS7E1BY/MNb/jnIhZPINWoyjTbJFpwuQBlJKRRQBg0Glg7LiAJ6IcuXS93+5mRgJGhC2YOQxf33UOTu1bGve+OhuncOL8DbVRgrA4NWGUCSMIjmKzXrp7DcyE8a3osTjmh+Pn46owvEMMuqeuDY99shXXv/Gd9OH8ycgKEuInCVk5MkIm7FCTTTofA7v7AiCNRpAyk0o0YZFGFvFUycT5/mPafVxJJsy/X94vKhyycmQMmTBBEKSSpNJyZLPNhW/3+TK+fcrMIUuryUTmmt+RnRRvsJQaIEca4K3mZk18vngzYS12l+S5VmYx4Iz+XeLaX64j75BsCnqcD8LyYipH+kMTyoRlEVarFQsWLMCll16KQYMGoaSkBAaDARUVFZg5cyZWrFihep92ux3vvfce/u///g9Dhw6FxWKByWRC//79ceONN2LXrl1htz377LMhCELYn/Ly8nheblIQBEEyQT3UaIObax9uS0ImDPAJkxfMPEXKqry+er8UAJ5cUYTHLjmZhPhJorKEz3yGD6R4Ub7oDwb4RcuhLE0CieYRJsJnwmRBGOcR1j9MJoz3ClMyP/JYCy/Mj22gvOiar7Q78ssdJ+Du0LpNqume8ve2zLC1IwgVM1FKgzBZJixAmK+0HAn4S5/xBmGfbjoqZT4vHNZTtd8bIad/t3xJJhLKpkLmmE/C/IjkTl8tgKNHj+J3v/sdAKCkpAQVFRXQarXYu3cv3n33Xbz77rv4/e9/jwceeEDxPh999FE88sgjAACTyYQBAwbA4/Fg586dePHFF/H666/jrbfewgUXXBB2H0OHDkVRUVHQ8rKyzCyv9S7Nw9YjLXB7GY402yXdEN8dqUQ3ooaB3Qtw49n98cyyndKyMosBL11NQvxk0iXfCINOA6fbG9E1nxflD+KCsEBxflFe8PtcRKYJi5AJC2dTIZYjS8x62TB4HvkQb+WZMEGIHBhGokjKhLnBGIsaVC3b6remmJQiawqervn+jN/xVgcYY1wmTJmvFq+3ag+wqLByGcFo7vvi41aFf7twLP2BK0UO7xnTPgg/Wo2AoRVF+Gavz/LjRKtD9pmVz46MUxOW5UFYTt0OFBcX49lnn8WOHTvQ0NCATZs2YcOGDairq8OCBQsAAPPmzcO3336reJ+MMUycOBFLly5FU1MTNm7ciM2bN6O2thbTpk1De3s7rrjiChw9ejTsPp599lmsXLky6Of999+P+zUnA5lXGFei4u94zQksR4rcNLGflOHQagQ8N4uE+MlGoxHQS4FX2E5ZJsyfhZKJ86OUJOWasPDdgBXFedB1CK1Emwqrw40jzb6sVbhSJBA4xDt6Jkw8plKzIWazVHGIt8fLgjoFQ7GuY2C32aDFmKrU640Ch3i3Oz2SV5rSmyuDTiOdo8BMGP834A1ZQyE+n9vL4FCg4QvF0WY7Vu+pB+AL4IdzPldE7PB/x8CSZNyaMAPvE0ZBWNbQpUsX3HzzzRgwYIBsucFgwJ133olp06aBMYalS5cq3udvf/tbfP7555gxYwaMRv+XV/fu3fGPf/wD3bp1g9VqxZtvvpmol5F25Iat/iAsGcJ8HqNOi1d/MQbXjqvComvH4PR+mZkpzDbE8rPN5Qk7fmhHR2ekRpAHQWoMW5WWI3VajbTf/fVtYIxhb4RxRTzyId6RM2GMMcknLBY9mIhsiHeUkmSL3SX9nQb3KJQ80VJJqcUgDWk+0epQbU8hYg4z/09uURH5As0HabGK8z/ccFgyh714eAVJFxKEOL4IADYElCTlmTAqR0Yip4KwaNTU1AAA2tuVDSsGIpcMCwoKMHbsWADAjh074ju4DKJXGJuK9iQHYYCvW3LeRUMk/zAi+cjF+cGBlNfrnxnZp8wi+9LlBxtHs6mQRhYZQ48s4hF1Ye1OD+qsTuw64c/EBY4r4pEP8Y6cCWtsd8Hlid0tX0SNYSs/daCmvCDCmslDr9WgtMOXzBeEqTNqFRG/A4I1Ydz+omTC+KAvVl0Y3xV5cQK6Igkfw2Qdkk2yx+SZsBjGFlEQlnswxrBmzRoAwMiRIxO2X7vddyedlxe+bPbiiy/iggsuwOTJk3H11Vfjb3/7m7RdJiL3CvNfWK0JdMwnMge5OD/4BqW2sV268x0QIIjn3cSj+YzViSOLFAQ8gbqw3ceVZcK6qMiE8W758QRhakYXbc2AIAzwn4MTrQ7ZzMtYMmGBmjCZdjSaJoz3CoshE7bzWKs0K3JYryL07ZLaTtNspldJnqS93HiwSSZVSGQ5krojs5z29nZs3LgR11xzDVatWoXTTz8dV1xxRUL2fezYManjcvz48WHXe+utt/Dxxx9j2bJlWLx4MX75y19i4MCBWLduXUKOI9FUFOdJ5QpZJoy74020MJ9IH9FKioFO+Tw9ikzQdmiDImXC7C4PWqOMLOIJHOStxKgVUKcJO8Z5hMUyskhEzRDvbUdapN9rehTG/JzxIgZhTo9Xdt4KVQRhfCaMv0CrKkfyo4tiGOIt8waLY0wREYwgCFJJsrHdJftuEMcW6TRCTFpK2exIyoRlJ8OHD4cgCLBYLBg2bBiWLl2KefPmYdmyZdDpEhNA3HbbbXA4HBg4cCBmzJgR9Pgpp5yCZ555Blu2bEFbWxsaGhrw3nvvoaamBrW1tZg6dSr2798f8TkcDgdaWlpkP8nGpNeivOOidJALwkSLCkGQf4iIzo18dFFwNmtHGFE+4NNvie+VSMJ8JSOLeKoCM2EdQZiB04uFosRskMxT68Po20TkbvmpKUdu5zJhgzIgEwb4RiiJqClHipkwL4NMVK+mHBlPJszrZXi/Y1akViPgwmHUFZloeNPW9VxJUsxexdq5TmOLcoARI0Zg/PjxOPnkk2GxWGC1WvH2229j1apVCdn/Cy+8gL///e/QarV49dVXQwZ2zzzzDObMmYPBgwfDbDajpKQEl1xyCVatWoW+ffuioaEBDz30UMTnmT9/PoqKiqSfysrKhBx/NMQSVX2bU9JqiP9aDDoSv2YR8tFFwYEU3xkZmAkD/LqwxnZX2BmASkX5Inw5cs+JNuyr8wWHVV3MET2gNBoBpRbf/utaI2fC4p0bKaK0HMkYw7aOIKyiOE8m6E818iDMX+qNVj7kkdlUcCUl8XtCqxGi6oXi0YR9d6BRer+O799FUZmbUMfwSr84n++QFOUJsejBgABNGJUjM4O5c+eipqZG9c/q1atD7m/RokVYuXIlNm7ciMbGRjz//PPYvXs3zjvvPKxcuTKuY/3oo49wyy23AACef/55nH766aq2LykpwV133QUAWLp0aVhbAAC4++670dzcLP3U1tbGfuAqqAzRISl+0SbDnoJIH2UWg/RlGso1XyxHajUCqkO4u/cqji7O5z27Is2NlPZZYpZK4qt218HZYRocqRQpItpf1LU5I3624p0bKSLrjozgmn+w0SYFGoN7pC8LBgDdCvyvd7csE6ZeEwbIjZxFTZjFoI16s5Yfx/xI3hvsYvIGSwqy8UVch6SjoxxpjMGoFZBn0NqzPBPWaYQ7hw8fxvbt21Vv19bWFnUdvV6P2bNnw2az4Y477sC8efPw2WefxXKY+PLLL3H55ZfD7Xbjsccew/XXXx/TfsTAraGhAQ0NDWG7MI1Go8waI1UEDvIe3KNQ+pIkPVh2IQgCepWYseu4FYc6vMLEi6fHy6SLdJ8yc8gv3UDD1lDZMnk5Mvr72aTXomdRHg412dDY7g9slARhYoek0+2F1eEOW2JLRiYsUjlym0yUnz49GCDPhO2t83+HquqODJMJ87vvR98X/12ixqLC6fbi4x+PAPBlVaYOybzpI9lAl3wjKop9n8NNh5rh8TJoNYKUCYtlZFHgdkeabPB6GTSa7KyudJpM2OLFi8EYU/0zefJkxc8xffp0AMD3338f0zF+9913uPDCC2Gz2TB37lzcfffdMe0H8AWGIm53/MNrE03vMrlOiDEmfdEmy56CSB+VHYGUw+2V5gkCvgBc1PsM7BY6eyOzqQijC1NbjgTkJUmRSPYUImUWZR2SfBAWTymrKI8T5tvCf5blovz0ZsL4bCQfQKnKhHGie96mQtSEKblZy4+xHPnljhNo6gjOzz2pO30nJZFhHSXJdqdHsqoRdVyxliOL8vRSE833B5pw3/ub4PWGz1p3ZjpNEJYKxGAnlqBn69atOO+889DS0oLrr78ejz/+eFzHsnnzZgC+UUiZOL4o0LDV4fZKrtpUjsw+epXw59sfSO2Q6cFCZ6F41/xwhq3yICy6MB8IHYT17xo9eOG9wuojeIWJcyNLzPqYyyqA8nJkpmbCeFR1R4YYXeT2eKUsiRJ9GS/cVyPM/5fMG4xKkclEXpJsgsvjvxbEMjcS8HnVPXzxUKmz+u9rD+DBDzZHlA90VigI4xCd8ocPH65qu3379uHcc89FXV0dZs2ahYULF8Z1HF6vF3/+858B+IZ8J6pbM5Hw3lEHGtpld6lUjsw+KktD+33tDDO4m0dWjgyrCVOfdeJtKkRCadICUTI/0ueW7zsmXh8VC0rLkVuP+jJhRp1G1v2ZDsJ1g6rqjgyRCWuTeQlG/57gLSyUZsJa7S58tsU3f7PUYsAZA8jYOZnInPNrm2SWErGWIwFg2sk98MfLh0ndzG+s2Y/ff7gl6wKxnArC/vjHP+LNN98M0om1trbi8ccflzoR58yZE7TthAkTUFVVhXfeeUe2/NixYzj33HNx6NAhXHTRRXjttdeg0UT/s77xxht4/PHHcezYMdnyY8eO4YorrsDKlSuh0Whw7733qn2ZKaFrgRHGjpEqBxraZYaMlPrPPnqVhM5mRfIIE+lR7A9iwpUj5XMjlQVhgYFKjyKTovcen2mrC+MV1mJzw9lRZo3HngLw6dfE8UPhuiNtTg/2dWivBnYviNjhmQoKjDrp882j5gbLHKLDrVVmT6GuHKlUE/afzcekEvkFp/SIeeYnoYyTK4qkJpmNB5tllhLxZJABn7fbU5cPk/b/6qp9ePijrVkViOXU1XLjxo24/fbbodVq0a9fPxQXF6O+vh61tbVwOp0QBAEPPPAALrvssqBtDx48iP3798NqtcqWP/DAA9i1axcAX/PA2WefHfK5p02bhnvuuUf6f319Pe666y7cddddqKqqQrdu3dDe3o6tW7fC4/FAr9dj4cKFmDBhQuL+AAlEEAT0LjVj53Erahttsi9XcsvPPgLF9SJiOVKnEcK6kRt1WnQvNOJYiyNCOVL5yCKRwEyYElE+oEwTdkzmlh9fJgzwlSTrrI6wgcTO460QJS/pdMoXEQQBXQuMsvOl1QiqpAZmLsgKlQlTEtDJypEKzVr5rkgyaE0+BSY9+nXNx67jVmw72iLTPcaqCeO5ZEQveLzAne9sAGPA377eC51WwN3n12SFFVJOBWG33HILevTogRUrVmD//v3Yu3cvDAYDqqurMWHCBFx//fUYPXq0qn06HP476UgO9/3795f9f8qUKbjjjjuwZs0a7Nu3Dxs2bIBWq0X//v0xceJEzJkzByeddJK6F5hixCDM6fZKPk2AXAtCZAeVITJhbo9X8pCq6mKJOGy6ojgPx1ocqLM6YHd5ggIt0bNLSWekCK9LBIB+CkqRQIAmLEwm7Djnlh9vJgzwifPrrI6w5chtRzg9WBqd8nm6BQRh+UZ1/n+hNGFW2c1a9O8Jk14DrUaAx8tkAVw4jrfYsWp3HQDf+2Nk72LFx0vEzrBexdh13AqXh+GHA43S8ljNWgOZOaoXvF6Gue9uBAC8/OUeaAQBvztvUKcPxHLqajly5MiY50Lu27cv5PJXX30Vr776qur9nXTSSXjiiSdiOpZMgfcK28p1dpmpHJl1FJv1sBi0aHN6JF+4ffXtkj9XOFG+SK8SM74/0ATA5xXGZ634kUVKPMJELEYduhYYpVJmv27KMmEyTVgY1/xEzY0UEXVhVocbbo83qNwo6sEAYHAGZMKAYG2ems5IILQmjM8EKhHmC4KAfKMOzTaXIk3Yxz8ekTKKM4b37PQX6M7CsMoivPv9QQDA2r0N0vJETk65fEwlPIzh7vd+BAC8uGI3dBoBt08Z2KnPMxXLiZgJF4TlUzky6xC9wgBfEOX1MrkoP4w9hUgkmwq1I4t4eF2Y4nKkgkxYouZGivAdkqGCCT4Tls5xRTzBQZg6B/9QPmH8a1eiCQP8ZUslmrB1+/1ZmPOGkjdYquA7JNfurZd+T0Q5kueKU3vjkYuHSv9/bvku/PmznQl9jlRDQRgRM3w5iG+vJ2F+diJ2SLo8vs5BJaJ8kYpiXlMmD8Ji8QgTEb/8jToNBiss45kNOukOPZwmLNGZsEjzI33jinw3MV0LjChT+TdIFl3z5cGn0qBJhNePtUuaMHWZMMCfgVOiCdt62Pd3NOg0GBTlPUkkjsE9CqDX+rJRvIVNosqRPFeN7YOHZgyR/v/0sp14ZlnnDcToaknEDB+E8eNoSBOWnci8whrbseN4dI8w/7b86CL56CPeJkJtEDbnnP4oMOkwoncJSi3Ks2hdCgyobbCFHeItd8tPQCYsgmHr8VaH5PqfCaJ8kUAtnOpyJB+Edei5+GyW0ps1MRNmd3nh8njDdju2OdzYW+/TKNaUp7/DNJcw6rQY3KMQG7nRRUBygjAAuOb0Krg9DA99tAWAzxpDdOvvbNDVkogZ/sLKQ5mw7CSwQ1IsR+q1AqrCdEaG2jawHBmLR5hIsdmA30weqGobwNchWdtgQ2O7M6RGSz43MgGasAiGrXwWWWk2LxUE6vPUBmGWEN2RMZUjuedtc7hRbA4dbG872grRueCkDPo75gqn9CpKWRAGANdN6AsvY1i7twHPzRrRKQMwgMqRRBxYjLqQ7uYWcszPSvhM2N66dmmmYHWX/KheTJFc82PxCIsX8X3LGNDQHpwNEzNhhSbllhmRiFSOlI0ryqBMWLyaMHk50pcJi6UcqXR+5JbD/gBgSE8KwlLNME4XJpJoTVgg/3dGNV66alTcfmTphIIwIi4qS4OdvSkTlp3w2ayVO0/A5fGlHQZEKUUCPudscRbcoaZImjB1wvxYieQVxhiTRhZ1S4AoH5C75gcatmbSuCKe+MuR8gwWIM+EKZUtFCicH7mFC2ZPoiAs5QyrLA5aFuvYIjV09sHeFIQRcRHo1QRQEJat8AH3D7VN0u/RRPkiYhB3tMUuudED8QnzY0XeISkPwlodbmm+YfcElCKByOVIsbNYpxEUDSBPFXygCqjPhGk1gpQJETNhfCZLaVDHZ8IiBmEdonxBAAZlUDCbK/Trmh9k5hvP2KJcgYIwIi5CB2H0wctGivL00oWTnxoSTZQvItpUMAYcbfZrrupa/UGQWk1YrPAdiIFDvGVGrQkQ5QPhy5FOtxe7T/i6TPt1zc+osopBp0GJ2X/cSsuHPGI2LGQ5UrEwP/oQb7fHK2UUq8osNL82DWg1Ak6uKJItS3Y5MhugvxARF7yTughlwrKXXiHOd7jB3YHIbSr8HZInOjJhakYWxYt8fqQ8EyYT5ScoKAzXHbmnziqVdWt6ZI4eTIQPigtjCsJ857M9hDBfcXckPz8yTCZsT12bNC+SSpHpI7AkmYpyZGeHgjAiLkJpwswpupASqacyoCPWoNWgT4j3QChkQ8A5XVgsI4viReaaH2DYKrOnSJQmLEw5UjauKANLaHwmUK0mDPDrvtoCLCoMOk3EMVc8fBdluEyYWIoEqDMynZzSKyATRuXIqFAQRsRF7zL5Bdik15A/TxYTmAmr7mpRfL75TJhoU8GPLEqVKB+I7JqfaKNWIHw5kh9XlOmZMLWaMMA/usjm8sDjZVImTI3xa75MmB/asJVE+ZlBYIckZcKiQ1dLIi7KC02SUzKgXOdBdE4CveGUivIBoFdpsGt+PB5h8RCpO/KYTBOWmGPis0h8dySfCRucgZmw0VUlAHwzAAconM3Jw3dA2lweSROmRl+WryATtpm3p6BMWNroVZInM00mTVh06IpJxIVWI6CiOA/76n0aHzO55Wc1geVnpaJ8ICAT1uGanw6PMAAoMeshCL4mgcAh3nw5MhFzIwFAp9VIA9BbuEBCHFdUlKdPWCdmIvnp6Er0KDKhd6klrElqJOSu+W4pE6ZmqkY0TRhjTCpHdsk3JqyETKhHEAQMryzG59uOA5BbsxChoSsmETeVpWYpCCNRfnYTmAlTKsoHfOWsojw9mm0uLhMW+8iieNBpNSgxG9DQ5gwuRybYLV+kKE+PNqdHKkc2tDmlrFtNeQEEIfP8jnRaDc6p6R7z9nwQ1tjukpoQ1GTComnCjrbYpbFPVIpMP7dOGoBjLXacMaBrSj/TnRW6YhJxw9tUkFt+dhNPORLwZcOabS4cbbbD7fGmxSNMpMwiBmGhM2EFRl1CM7uFeXocbrZL5chtnB4sk8YVJRIzF0DxWrvYNWHBQRiJ8jOLYZXF+PiWM9J9GJ0GKtgScSMLwigTltUUmPQo7vCOMuo0IX3iIiF6hbm9DMdaHVJnJJBaTRjgD/psLo9koQD4M2FdE1weFDskHW4v7C5PQGdk5onyEwF/U8Zr7dR8T1iimLVu5oIwGldEdDYoCCPihr8QkzA/+7lkRAUA4Ccje6kemhs4yPtEGkYWifAdkqJhrNXhRluHsWiiRPkistFFdpcsE1aTpRkcPpPIZ8LUlCN5/Vio2ZGyTBgFYUQng66YRNz0KfOPWikykxAz23nwwiG48ax+MWWuAsX56SxHyrzC2hzoXWaW6cESJcoXCTRsFR3eBUFdg0Nngp+ewU8iUFOO1GoEqakhZDmyw54iT69FVVnmjH0iCCVQJoyIm8E9CvCTkRWo7mLBFWN6p/twiBTQrdAUk5BcZtjaYEvLyCKRMkvw/EiZUWuiM2Gcz1ZTuxM7jvnH7GRrV3FemEyYWtmCmDlrCwjCWuwuHGjwNQXV9ChQnZkliHSTnZ98IqUIgoA/Xj483YdBdAJk5cgmm5QJS+XIIhHZ/MiO45AHYYnNhPGGrRsPNktDwrNVDwaE14SplS3kG3U4BkdQd+RW0oMRnRzKhBEEkTL4IOxgo03yCUvlyCIRmWt+h1dYsuwpALkm7Ju9DdLvmTiuKFHwGb5jLbFpwnzr+/52VqcbXq9/erzMKb9HUdB2BJHpUBBGEETKKMrTS9mRPSesaRlZJCIf4p38TBg/APubfVwQloHjihKFTBPWGpsmjF+fMaDd5ZGWkyif6OxQEEYQRMoQBEGyqTjc7M+MpMPUUT7EO/mZML4c2cC59GfiuKJEwWfCnG6v9LtqTVgYw1YxE6YRgEEqPesIIhOgIIwgiJQSOAQcSL0oHwitCeN1S4nvjgzuHLYYtEEGuNkEnwnjUV+ODB7i7XR7peaGfl3zkUdG0UQnhIIwgiBSCm9TIZKOTJjFoIVR5/sK9HdH+jJhZoM24Z53fHekyKDyAmiyuKPPrA/9N1RbjuTPhegVtuu4VRqDRKVIorNCQRhBECklVOYnHUGYIAjS89a3yTVhibanAEJ76A3K4lIkAJjDZMLUliMLQowukovys/vvSGQvFIQRBJFSKkIGYakX5gP+DsmGNifaHG4py9ItwaVIQC7MFxmcxaJ8QO52z6O6HBlCE7ZFZk9BnZFE54SCMIIgUkqmaMIAv2GrlwHbj/lnOSYjE2Yx6BBYecxmewoAMOk1COXpGy44CwcftIkdtZsPN0vLsj2YJbIXCsIIgkgpmaIJC3zerVx5K9H2FACg0QhB4vxBWWzUCvhKvoEBl8WgVe1sH5gJY4xJ5cjyQpOsyYIgOhMUhBEEkVK65BskQbxI2jJh3MWbL291T7A9hQgvzq8ozpPZVmQr5oCuRbV6MCBYE3aw0SaVjkmUT3RmKAgjCCKl8F5hgC/LkeqRRSK8Fo0XeifaI0yEH+KdzeOKeAKDMLV6MADIN/qDVavDLTtXNK6I6MxQEEYQRMrhS5LpyoIB8tFF24/ymrDElyMBuWFrNjvl8wQOJ1drTwEEW1RsPkydkUR2QAO8CYJIObw4P12dkQBQZvEHgO1O/zicVJQjs12ULxJo2JqIcuQJbgQSlSOJzgwFYQRBpBzeKyxdonxAngnj6ZqkTJiYARQE4JReuWGrEJgJi8UEVy7Md2HHMau0vDJEty1BdBYoCCMIIuVkShAW6rmNOk1IT69E8H9nVKPJ5sLwymL0KbMk5TkyjcBMWCyaMD57Vttow6EmGwBfKTKbJw4Q2Q8FYQRBpJxTehVDI/j8uYZWpK+cVGoJzoR1LzRBCGVulQDKi0x48rJhSdl3ppKITJhBp4FRp4HD7cWu41ZpOZUiic4OBWEEQaScvl0seO26U3GkyY5LRlak7Tj0Wg2KzXo0tbukZckwas1lgrojY5zJmW/UweF2ypaRKJ/o7FAQRhBEWjhjQNd0HwIAn2u+LAhLkig/VwnKhMVY6s036VDfFhCEUSaM6OSQRQVBEDlNoNt6suwpchVLQCYsFosKIDiDptMIGNA9P+bjIohMgIIwgiBymkCLDMqEJRZzQPAUi0UFEByE9e+WD6MuPSa/BJEoKAgjCCKn4b3CAMqEJZrATFismrCCgDImlSKJbICCMIIgcppAm4pkGbXmKnkJGFsEBAdvQ3rmhs8akd3kVBBmtVqxYMECXHrppRg0aBBKSkpgMBhQUVGBmTNnYsWKFTHtt6qqCoIghP0ZO3ZsxO0XL16McePGoaioCIWFhRg3bhyWLFkS07EQBKGOQMNWyoQlFksCLCqA4OCNOiOJbCCnuiOPHj2K3/3udwCAkpISVFRUQKvVYu/evXj33Xfx7rvv4ve//z0eeOCBmPY/evRoGI3Bd9FDhgwJu80NN9yAl156CQBQU1MDQRCwevVq6ee5556L6VgIglBGkCaMLCoSijnQrDVmTZhe9n8KwohsIKeCsOLiYjz77LOYOnUqBgwYIC13Op14+umnMXfuXMybNw/nn38+xowZo3r/b7/9NqqqqhSv/49//AMvvfQSLBYLPvjgA5xzzjkAgGXLlmHGjBl4/vnncfbZZ2PmzJmqj4UgCGXw3ZGGDt8wInEEZcJiLEfymrCK4jwU0XkisoCcKkd26dIFN998sywAAwCDwYA777wT06ZNA2MMS5cuTcnxPPLIIwCAe++9VwrAAGDSpEm45557AAAPP/xwSo6FIHKVMs41v2uBMWlu+blK0NiiBHRHDiFRPpEl5FQQFo2amhoAQHt7e9Kfa/v27di8eTMA4Lrrrgt6XFy2ceNG7NixI+nHQxC5Sheu/Eii/MTDm7VqBCBPH5utBJ8Jo85IIlvIqXJkJBhjWLNmDQBg5MiRMe3j4YcfxuHDh+F2u9G7d29MmTIFM2fOhFYb/KUjPlf//v3RvXv3oMfLy8vRr18/7N69G2vXrsXAgQNjOiaCICJTaNJj+sk98Onmo7h8dGW6Dyfr4McW5Rt1MWcazxrYFV0LjHC4PLhkRPpGXRFEIsn5IKy9vR27du3CE088gVWrVuH000/HFVdcEdO+/va3vwX9f+jQoVi6dCn69esne2znzp0AgOrq6rD7q66uxu7du6V1Q+FwOOBwOKT/t7S0xHLoBJHTPH/lSFgd7phLZUR4+ExYgSl2HVdZvhErfzcRAgQYdFTEIbKDnH0nDx8+HIIgwGKxYNiwYVi6dCnmzZuHZcuWQadT90U8fvx4LFq0CNu3b4fNZsPx48fx2muvoWfPnti0aROmTJmC5uZm2TaNjY0AfF2a4RAfE9cNxfz581FUVCT9VFbSnTxBxAIFYMnBoNNIQVOg4apajDotBWBEVpGz7+YRI0Zg/PjxOPnkk2GxWGC1WvH2229j1apVqve1ZMkSXHvttRg4cCBMJhO6du2Ka665Bl9//TWKi4uxZ88ePPPMM7Jt7HY7AF9TQDhEuwubzRZ2nbvvvhvNzc3ST21trerjJwiCSCazTu0NnUbAT8fQTSJB8HSaW7+5c+figw8+UL3dokWLcPrpp4dcLuJyufDKK6/g9ttvx3nnnYfly5djwoQJcR0v4DNxvfHGGzF//ny89957uP/++6XHTCafIaTT6Qy7vVhmzMvLC7uO0WgM6U1GEASRKcy7aAjuOr8GphhF+QSRrXSaIOzw4cPYvn276u3a2tqirqPX6zF79mzYbDbccccdmDdvHj777LNYDjMIMQDctWuXbLmSUqOSkiVBEERngAIwggim05QjFy9eDMaY6p/Jkycrfo7p06cDAL7//vuEHbde7xOiut1u2XLRq2zPnj1htxUfC/Q1IwiCIAii89NpgrBUIAZKgQFTPIheYL169ZItP+200wD4MmTHjh0L2u7o0aPYvXu3bF2CIAiCILIHCsI4RKf84cOHJ2R/7e3tePHFFwEgKCNXU1ODwYMHAwi2tuCXnXzyyeQRRhAEQRBZSE4FYX/84x/x5ptvBunEWltb8fjjj+Ohhx4CAMyZMydo2wkTJqCqqgrvvPOObPlTTz2FF154AU1NTbLle/bswfTp07Fr1y6YzWbccccdQfu87777AACPPvooPv/8c2n5559/jscee0y2DkEQBEEQ2UWnEeYngo0bN+L222+HVqtFv379UFxcjPr6etTW1sLpdEIQBDzwwAO47LLLgrY9ePAg9u/fD6vVKlteW1uLp59+GjfffDOqq6tRVlaGpqYm7NixA4wx5Ofn48033wwyawWAWbNm4YsvvsArr7yCSZMmSZmxrVu3AgBuuOEGXH755Un4SxAEQRAEkW5yKgi75ZZb0KNHD6xYsQL79+/H3r17YTAYUF1djQkTJuD666/H6NGjVe3zZz/7GbxeL9auXYva2locOHAABoMBQ4cOxdSpUzFnzhz07t077PYvv/wyJkyYgBdeeAGbNm0CAIwdOxazZ8/G1VdfHdfrJQiCIAgicxEYYyzdB0EkjpaWFhQVFaG5uRmFhTTkliAIgiCUkupraE5pwgiCIAiCIDIFCsIIgiAIgiDSAAVhBEEQBEEQaSCnhPm5gCjxa2lpSfOREARBEETnQrx2pkouT0FYltHa2goAqKysTPOREARBEETnpLW1FUVFRUl/HuqOzDK8Xi8OHz6MgoICCIKQkH22tLSgsrIStbW11HHZiaDz1nmhc9c5ofPWOeHPW0FBAVpbW9GzZ09oNMlXbFEmLMvQaDRBcyoTRWFhIX2xdELovHVe6Nx1Tui8dU7E85aKDJgICfMJgiAIgiDSAAVhBEEQBEEQaYCCMCIqRqMRDz74IIxGY7oPhVABnbfOC527zgmdt85JOs8bCfMJgiAIgiDSAGXCCIIgCIIg0gAFYQRBEARBEGmAgjCCIAiCIIg0QEEYQRAEQRBEGqAgjIjIJ598gsmTJ6O0tBQWiwUjR47Es88+C6/Xm+5Dy2r27t2LV155Bb/61a8wbNgw6HQ6CIKARx55JOq2q1evxowZM9C1a1fk5eXhpJNOwsMPPwy73R5xu61bt+LKK69Ejx49YDKZ0K9fP9xxxx1oampK0KvKbhhjWLlyJe68806MHTsWxcXFMBgM6NmzJy699FIsX7484vZ03tLH0qVLcf3112PUqFHo0aMHDAYDiouLMW7cODz99NNwOp1ht6Xzllncd999EAQh6vdlxpw3RhBhmD9/PgPAALDq6mp2yimnMI1GwwCwiy66iHk8nnQfYtZy6623Sn97/ufhhx+OuN3ixYuZVqtlAFhFRQUbMWIE0+v1DAAbM2YMa2trC7nd559/zvLy8hgA1rVrVzZy5EhmNpulc3/06NFkvMys4rPPPpPOk0ajYQMHDmQjRoxg+fn50vL77rsv5LZ03tLL+PHjGQBmNBpZ37592ejRo1lFRYV03kaNGsUaGxuDtqPzllls2bKFGQyGqN+XmXTeKAgjQrJq1SomCALTaDTs73//u7R8/fr1rHv37gwAe+KJJ9J4hNnNww8/zC644AL20EMPsX//+9/s0ksvjRqE7d27lxmNRgaALViwgHm9XsYYY/v27WODBg1iANhNN90UtF1LSwvr2rUrA8BuueUW5nQ6GWOM1dXVSRen6dOnJ+eFZhH/+9//WP/+/dnChQtZQ0ODtNzhcLC7775bujB8+OGHsu3ovKWfRYsWseXLl0t/Q5HVq1ezXr16MQBs9uzZssfovGUWXq+XnXHGGcxisbBzzjkn7Pdlpp03CsKIkEybNo0BYL/+9a+DHluyZAkDwMrKyoK+tIjk8POf/zxqEDZ79mwGgE2ZMiXosa+//poBYHq9PuhubcGCBQwAGzx4MHO73bLH9u/fz3Q6HQPAvvvuu8S8mCylubmZuVyusI+ff/75UhaZh85bZvPPf/6TAWA9e/aULafzllm88sorDAB7/PHHI35fZtp5I00YEURLSws+++wzAMAvf/nLoMcvu+wyFBYWor6+PqrOhUgNjDH861//AhD6nI0bNw41NTVwuVx4//33ZY+99957AIBrr70WWq1W9ljv3r0xefJkAMA777yTjEPPGgoLC6HT6cI+fu655wIAduzYIS2j85b51NTUAADa29ulZXTeMosTJ07gd7/7HU466ST89re/DbteJp43CsKIIH744Qc4nU6YTCaMHDky6HG9Xo8xY8YAANauXZvqwyNCcODAARw5cgQAMH78+JDriMv5c+Z2u/Hdd9+p3o5Qjyj4zcvLk5bRect8Vq9eDQCy70I6b5nFb3/7WzQ0NGDhwoXQ6/Vh18vE80ZBGBHEzp07Afii+3B39tXV1bJ1ifQingej0YiePXuGXCfUOdu3bx9cLpfscSXbEepgjOHtt98GIP8Sp/OWmXg8Hhw8eBALFy7EHXfcAYvFgvnz50uP03nLHJYtW4YlS5bgqquuwllnnRVx3Uw8bxSEEUE0NjYCAEpKSsKuIz4mrkukF/E8FBcXQxCEkOuEOmf87+HON53r+HnllVfwww8/wGAw4De/+Y20nM5bZvHnP/8ZgiBAp9OhsrISN910EyZNmoQ1a9bg1FNPldaj85YZ2O123HDDDSgqKsKTTz4Zdf1MPG8UhBFBiGUTg8EQdh1x2rzNZkvJMRGRifWc8Z444balcx0f33//PW699VYAwCOPPIJ+/fpJj9F5yywqKiowfvx4nHrqqejevTsAYPny5XjzzTfh8Xik9ei8ZQaPPPIIdu3ahUcffVQ6X5HIxPNGQRgRhMlkAoCIBoUOhwOAXN9CpI9Yz5m4XaRt6VzHzt69e3HBBRfAbrdj1qxZuOOOO2SP03nLLC677DKsXLkSa9euxdGjR7FmzRpUVVXhsccew8033yytR+ct/WzduhVPPPEERo4ciRtvvFHRNpl43igII4JQklZVUrIkUod4HpqamsAYC7lOqHPG/x7ufNO5jo2jR4/i3HPPxZEjRzB9+nS8+uqrQSUQOm+ZzWmnnYZPPvkERqMRL7/8Mvbv3w+AzlsmMHv2bLjdbrzwwgvQaJSFMpl43igII4IYMGAAAF8nidvtDrnOnj17ZOsS6UU8Dw6HA4cPHw65TqhzVlVVJXUTiY8r2Y6ITENDA84991zs3r0bZ511Ft5+++2QXVt03jKfnj17Yvjw4fB6vdiwYQMAOm+ZwA8//ABBEHDRRRehvLxc9vPWW28BAB5//HGUl5dL3fyZeN4oCCOCGDFiBPR6Pex2O77//vugx10uF7799lsAvjtFIv307t0b5eXlAICvv/465Dricv6c6XQ6qfVezXZEeKxWK6ZNm4ZNmzZhzJgx+PDDD8OWKOi8dQ7Em1HxXzpvmYHH48GxY8eCfkQNl9VqxbFjx3DixAkAGXreVFm7EjmD6O4dzTHf4XCk4ehyDyWO+TfeeKMiJ+gjR47IHnv88ccVOUGvW7cuMS8mi7Hb7dLIlCFDhrD6+vqo29B5y2z27t0r/S137dolLafzlrlE+r7MtPNGQRgRkpUrV0adHfn444+n8QhzCyVB2J49e6ThteFmot14441B2zU3N7MuXbpEnIl2/vnnJ+eFZRFut5tdfPHFDADr168fO3z4sKLt6Lyll3Xr1rEHHniA7d69O+ixf//736ympoYBYNOmTZM9Ructc4n0fZlp542CMCIsjzzyiDR0uLq6mp1yyilMo9FIg0oD7waIxLFy5UpWVlYm/YgDZ81ms2z5gQMHZNu99tpr0jmqqKhgI0aMYHq9ngFgo0aNYlarNeTzffbZZ8xkMjEArGvXrmzUqFHMbDYzAKyqqirorpAI5u9//7v0eRkwYAAbP358yJ+ZM2cGbUvnLX0sX75cOm/l5eVs9OjR7JRTTmHFxcXS8jFjxrATJ04EbUvnLTOJdtOaSeeNgjAiIh9++CE755xzWFFRETObzWzYsGHsz3/+MwVgSYa/MET62bt3b9C2X3/9NbvgggtYaWkpMxqNbNCgQWzevHnMZrNFfM5Nmzaxn/3sZ6xbt27MYDCwvn37sttuu401NDQk6VVmF4sWLVJ0zvr06RNyezpv6aGhoYE9/fTT7KKLLmL9+vVj+fn5zGAwsB49erDzzz+fLVq0KOJgdjpvmYeSykGmnDeBsTB9mgRBEARBEETSoO5IgiAIgiCINEBBGEEQBEEQRBqgIIwgCIIgCCINUBBGEARBEASRBigIIwiCIAiCSAMUhBEEQRAEQaQBCsIIgiAIgiDSAAVhBEEQBEEQaYCCMIIgCIIgiDRAQRhBEESaePXVVyEIAq699tp0H0rCmDdvHgRBwLx582TLv/jiCwiCgLPPPjstx0UQmQgFYQRBJIW6ujoIgoCf/OQn0rI9e/ZAEARcd911ce3b6/Vi8eLFuPDCC1FRUQGj0YiuXbti3Lhx+MMf/oCWlpZ4D58gCCLpUBBGEERSWL16NQDg9NNPl5atWrUqaJlaDh06hFNPPRVXX301PvroIwDAsGHDUFBQgNWrV+Puu+/GgAEDsGLFijiOniAIIvlQEEYQRFIQg7Bx48ZJy8QgjF+mhoaGBkyYMAHfffcdhg0bhlWrVuHQoUP45ptvsGfPHmzduhWTJ0/G8ePHcd5550nHQBAEkYlQEEYQRFJYvXo1DAYDRo0aJS37+uuvUVRUhJNOOimmfd50003Yt28fhg4dihUrVgRl1GpqavDJJ5/g3HPPhd1ux5VXXgmHwxHX6yAIgkgWFIQRBJFwPB4Pvv32W4wYMQImkwkA0Nraik2bNmHs2LEQBEH1Pnfu3Im33noLAPDSSy+hqKgo5Hp6vR5/+ctfoNfrsXfvXixevFj2+LXXXgtBEPDqq69i7969uPbaa1FRUQGdTieJyT0eD95//31cd911GDJkCIqKimA2mzF48GDMnTsXdXV1EY/1f//7H37yk5+gZ8+eMBqN6NmzJyZOnIjnn39eVVDY0NCAe++9F0OHDoXFYkFBQQHGjh2LV155BV6vV/F+eLZv345f//rX6N+/P/Ly8lBWVoZRo0bhwQcfxJEjR4Jex80334xhw4ahtLQUJpMJ/fr1w4033ogDBw7E9Pyh2LRpE6688kpUVlbCYDCguLgYAwYMwKxZs/Dpp58m7HkIIuNgBEEQCQBATD9KefTRRxkANmzYMEXrz5gxgwFgU6ZMkS3/+c9/zgCwu+66ixUXFzOj0chGjhzJampq2Lx58xhjjNXW1jIATKPRsB49ekiPm0wmBoBVVVWxo0ePhnzem266SXptZWVlbPTo0axPnz5Mo9EwAGzv3r3SuosWLWIA2M9//vOg/WzatIlVVFQwAMxgMLCTTjqJ9evXjwmCwACwmTNnMq/Xq+hvIbJ48WJmMBgYAJaXlye9LqPRyACwRYsWydbXarVMEATWrVs3Nnz4cDZ06FBmsVik17Z58+ag53jwwQcZAPbggw/Kli9fvpwBYGeddZZs+dq1a1leXh4DwIqKitiwYcPY0KFDWVFREQPAZsyYoeo1EkRnQpf8MI8giFzgrLPOkn7fs2cPamtrMWLECBQWFgIAduzYgSNHjuDUU09FXl6e6v2LejL+eSJx5pln4v333w+rC3viiScwffp0LFq0CKWlpQAAu90OACgoKMCrr76KCy+8UHoMAJqamnD//ffjueeew1133YVFixbJ9vn000/j+eefh9lsxksvvYRZs2ZBo/EVHBoaGvDqq6/CYrFEPfa2tjbMmDEDhw4dwi233IKHH35Y+jtu2bIFl19+Od555x0sXLgQN910k6K/x7p16/CLX/wCLpcLc+fOxQMPPCAdi8vlwrvvvotevXrJtlm4cCEuuOAC9OzZU1pms9nwpz/9Cffeey9uuukmLF++XNHzh+Phhx+GzWbDPffcgwcffBAGg0F2zDt27Ihr/wSR0aQ7CiQIIvu48MILmSAIrK6uTlp25plnMpPJxOx2e0z7HD58OAPAnn76aUXrL126VMpINTc3S8vFTFh5eTmzWq0xHUtlZSUzm83M5XJJy9rb21lZWRkDwF5//XVF+wmXCXvmmWcYAHbJJZeE3G7Dhg1MEARWXV2t+JinTZvGALDrrrtO8TaRmDBhAgPADh48KFuuNhM2aNCgoHNEELkCZcIIgkgoHo8HK1aswLBhw1BWVgbAlz1Zs2YNJkyYAKPRGNN+W1tbAUBRJilwvdbWVimTJHLppZdG3dfnn3+ODz/8EDt27EBra6ukw2pubkZ7ezt27tyJwYMHA/A1HdTX16Nnz5648sorFb+uULz33nsAgP/7v/8L+fgpp5yCqqoq7NmzBwcPHgzKYAVis9nwv//9DwAwd+5cVceybt06vPPOO9iyZQuam5vh8XgA+DR6ALBx40ZUVFSo2idPZWUltm/fjn/+859hXy9BZCsUhBEEkVDWrVuHlpYWTJo0SVr29ddfw+l04pxzzol5vwUFBQB8pTol8OuJ2/KIwVMonE4nfvrTn2Lp0qURn6OhoUH6fevWrQCAU089VSpBxsqPP/4IAHjggQfw2GOPhVxHbA44dOhQ1CBs165dcLlcKC4uxqBBgxQdA2MMN998MxYuXBhxPf5vEAu/+c1v8Nlnn+FXv/oVnnrqKUydOhUTJkzAxIkTpSCeILIVCsIIgoiLH374AXPmzJH+f/z4cQDA+++/jzVr1gCA1HW3ePFi/Pvf/wYAjBgxAs8++6zi56moqMD69euxe/duReuL6xUUFARlwYDIGbU//OEPWLp0KcrLy7FgwQKceeaZKC8vl7J4EyZMwNdffw2XyyVtI7r0FxcXK31JYWlubgYAfPfdd1HXtdlsUdeJ5djeeOMNLFy4EBaLBU888QTOPfdcVFRUSHq+q666CkuWLJH9DWJh+vTp+Pjjj/Hoo49izZo12LZtG55++mnodDpccskl+NOf/hRXpo0gMhkKwgiCiIvm5mZ8/fXXQct37dqFXbt2yZZt27ZN+l2nU/f1M27cOHz88ceKnfC//PJLAMDYsWNVPQ8ALFmyBIBvtuPUqVODHq+trQ1aJmbbmpqaVD9fIPn5+WhqasLOnTvRv3//uPcXy7GJf4OnnnoK119/fdDjof4GsTJt2jRMmzYNDQ0N+Oqrr7Bs2TK8+eabePvtt7Fr1y6sXbsWer0+Yc9HEJkC+YQRBBEXZ599Nhhj0k9ZWRmGDx8u/d9ut8NgMOCMM86QrffFF1+oep6ZM2dCEARs2LAhqhP+gQMH8MknnwAAfvrTn6p+Tfv27QMQ2tm/vr4ehw4dClo+ZMgQAMC3334bs4eXiGhmu2nTprj2IzJgwAAYDAY0NTVh+/btiraJ9DdwuVxS+TWRlJaWYsaMGXjmmWewadMmFBUV4YcffsC6desS/lwEkQlQEEYQRMLYvn076uvrZU7233//PZxOZ8yjikQGDhyIyy67DADw61//OuyQbrfbjV/96ldwuVzo06dPTCJ5seR27NixoMeeeuopSZzOM378eHTp0gWHDh3Cm2++qfo5ecSh58888wwYY3HtC/C9nilTpgAAnnzyScXbAKH/BosWLcKJEyfiPq5IdO/eHX379gUAHD58OKnPRRDpgoIwgiASRqih3eKy8ePHx73/hQsXonfv3ti0aRPOPPPMoIzYtm3bcP755+O///0vjEYjlixZIjn2q2HChAkAgNtvvx1WqxWAT6j++uuv48knnwy5T5PJhPvvvx8AcP311+PNN9+UBVCNjY3405/+pCh4uf7661FdXY3ly5fjyiuvDHKyt1qt+Oc//4nbbrtN8Wt68MEHpWkC99xzD9rb26XHXC4X3nrrLaxcuTLob3DffffJjvnTTz/FnXfeGdPfNRQ/+9nP8PHHH8PpdMqWv/POO/jxxx8hCAJGjBiRkOciiIwjPc4YBEFkI7/61a8YALZz505p2cyZMxkAduLEiYQ8x4EDB9iIESMkD7CKigo2ZswYVl1dLS3r0qULW7ZsWcjtRZ+wQHd4nnXr1kku8oWFhWzUqFGsZ8+eDAC7+uqr2VlnncUAsOXLl8u283q97MYbb5Qdx5gxY1hVVRXTarWqHPO3bt3K+vbtKzn3Dx48mJ122mls4MCB0r5OO+00VX+7N954g+n1egaAmc1mNnLkSDZ48GBpEgD/N9m/fz8rLS2V3PWHDx/OqqqqGAA2ceJEduWVV4b8O6r1CROd8Y1GIxs6dCgbM2YM69Gjh/Q3vP/++1W9RoLoTFAmjCCIhLF69Wp06dJFJiZfvXo1Bg4ciC5duiTkOSorK7Fu3Tq8/vrrmDZtGrxeL9avX4+mpiaMHTsWjz76KHbt2hWXHcaoUaPw5Zdf4txzz4XX68W2bdvQrVs3PPPMM3jttdfCbicIAhYuXIiPP/4YF1xwgaRhc7lcOOuss7Bw4UKZ+3wkampqsGHDBvzhD3/AmDFjcOjQIaxfvx5OpxNnnXUWnnzySfzjH/9Q9bquuuoqrF+/Hr/4xS/QpUsXbNq0CSdOnMCQIUMwb948nHfeedK6vXv3xurVq/GTn/wEBoMB27Ztg8lkwu9//3t8+umnqhsrwvHaa6/h17/+NQYMGIDDhw9j48aNMJvNuOSSS7BixQo89NBDCXkegshEBMYSIDggCIIgCIIgVEGZMIIgCIIgiDRAQRhBEARBEEQaoCCMIAiCIAgiDVAQRhAEQRAEkQYoCCMIgiAIgkgDFIQRBEEQBEGkAQr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" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "fig, ax = plt.subplots(1, 1, figsize=(6, 4))\n", + "ax.plot(8 * np.arange(rnve.max_epoch.value), scores, linewidth=2)\n", + "ax.set_xlabel(\"# Oracle calls\", fontsize=16)\n", + "ax.set_ylabel(r\"$\\langle \\Delta G \\rangle$\", fontsize=16)\n", + "ax.tick_params(labelsize=16)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "maize-dev", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.13 | packaged by conda-forge | (main, Oct 26 2023, 18:07:37) [GCC 12.3.0]" + }, + "orig_nbformat": 4, + "vscode": { + "interpreter": { + "hash": "de9ca75dfeeb73f76b5183fd4a1a83f1a0aa601d1c409541c3df818670219cdd" + } + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/reinvent-interface-example.yml b/docs/reinvent-interface-example.yml new file mode 100644 index 0000000..da31fdd --- /dev/null +++ b/docs/reinvent-interface-example.yml @@ -0,0 +1,54 @@ +# REINVENT-Maize interface example +# +# Usage: +# maize flow.yml --smiles input.json --output out.json --receptor path/to/pdbqt --center 3.3 11.5 24.8 +# +# input.json: +# +# { +# "smiles": ["CCO", "CCF"], +# "metadata": {"iteration": 0} +# } + +name: Docking +level: INFO + +nodes: +- name: smiles + type: ReinventEntry +- name: dock + type: Docking +- name: rnv + type: ReinventExit + +# ReinventEntry can output optional metadata, if it's not required in can be sent to a Void node +- name: void + type: Void + +channels: +- sending: + smiles: out + receiving: + dock: inp +- sending: + dock: out + receiving: + rnv: inp +- sending: + smiles: out_metadata + receiving: + void: inp + +parameters: +- name: smiles + map: + - smiles: data +- name: receptor + map: + - dock: receptor +- name: center + map: + - dock: search_center +- name: output + map: + - rnv: data \ No newline at end of file diff --git a/docs/reinvent.ipynb b/docs/reinvent.ipynb new file mode 100644 index 0000000..befec3c --- /dev/null +++ b/docs/reinvent.ipynb @@ -0,0 +1,299 @@ +{ + "cells": [ + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Docking with REINVENT\n", + "\n", + "This is an example of how to use REINVENT with Maize in a reinforcement learning workflow. This is a more advanced workflow, for the Maize basics see the plain docking workflows without REINVENT. The idea here is to use a dedicated node for REINVENT generating SMILES and receiving scores. The scores are generated through docking, with a subset of ligands sent to a high-precision docking node performing a more thorough search through poses." + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + ".. caution::\n", + " This is an example workflow not meant for production use, none of the settings are optimised for scientific accuracy or efficiency. It is only meant to showcase Maize's complex workflow capabilities." + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Imports\n", + "\n", + "We begin with all top-level requirements and imports, and ensure our software dependencies are setup correctly." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "\n", + "from maize.core.workflow import Workflow\n", + "from maize.steps.io import LoadData, LogResult, Return, Void\n", + "from maize.steps.plumbing import MergeLists\n", + "from maize.steps.mai.cheminformatics import RMSD, ExtractScores, TagIndex, SortByTag, TagSorter, LogTags\n", + "from maize.steps.mai.docking.adv import AutoDockGPU\n", + "from maize.steps.mai.molecule import Gypsum, LoadMolecule\n", + "from maize.steps.mai.misc import ReInvent\n", + "from maize.utilities.chem import IsomerCollection" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Workflow\n", + "We use the same configuration as before, note that you will need to setup the required software yourself." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "flow = Workflow(name=\"dock\", level=\"info\", cleanup_temp=False)\n", + "flow.config.update(Path(\"docking-example-config.toml\"))" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "We begin by creating all the required nodes. The workflow will be circular, with the `ReInvent` node creating SMILES and accepting scores. Because our list of molecules will be split after the first docking and later re-merged, we need to keep track of the order of molecules. We do this by setting the index for each molecule as a tag (`TagIndex`), and later sorting the final list based on this tag (`SortByTag`). The RMSD, with which we determine if a molecule should be sent to a more accurate docking node, essentially acts as a scoring function. `TagSorter` can then decide where to send subsets of the molecules. Finally, the lists of molecules are merged (`MergeLists`) and sorted (`SortByTag`) to restore the original order given by Reinvent." + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [], + "source": [ + "rnve = flow.add(ReInvent)\n", + "embe = flow.add(Gypsum, loop=True)\n", + "indx = flow.add(TagIndex, loop=True)\n", + "dock = flow.add(AutoDockGPU, loop=True)\n", + "void = flow.add(Void)\n", + "load = flow.add(LoadMolecule)\n", + "rmsd = flow.add(RMSD, loop=True)\n", + "logt = flow.add(LogTags, loop=True)\n", + "sort = flow.add(TagSorter, loop=True)\n", + "dock_hp = flow.add(AutoDockGPU, name=\"dock-hp\", loop=True)\n", + "void_hp = flow.add(Void, name=\"void-hp\", loop=True)\n", + "merg = flow.add(MergeLists[IsomerCollection])\n", + "sort_id = flow.add(SortByTag, loop=True)\n", + "scor = flow.add(ExtractScores, loop=True)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Three separate calls to `flow.connect_all()` are required to get static typing on inputs and outputs. If you don't care about this you can just make a single call. This is an unfortunate limitation of the python typing system and may be resolved in the future." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "flow.connect_all(\n", + " (rnve.out, embe.inp),\n", + " (embe.out, indx.inp),\n", + " (indx.out, dock.inp),\n", + " (dock.out_scores, void.inp),\n", + " (dock.out, rmsd.inp),\n", + " (load.out, rmsd.inp_ref),\n", + ")\n", + "flow.connect_all(\n", + " (rmsd.out, logt.inp),\n", + " (logt.out, sort.inp),\n", + " (sort.out, merg.inp),\n", + " (sort.out, dock_hp.inp),\n", + " (dock_hp.out_scores, void_hp.inp),\n", + " (dock_hp.out, merg.inp),\n", + ")\n", + "flow.connect_all(\n", + " (merg.out, sort_id.inp),\n", + " (sort_id.out, scor.inp),\n", + " (scor.out, rnve.inp),\n", + ")" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Parameters\n", + "Parameters required for this workflow are the Reinvent configuration, the docking grid, and the reference pose." + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "grid = Path(\"../maize/steps/mai/docking/data/1uyd.tar\")\n", + "ref = Path(\"../maize/steps/mai/docking/data/1UYD_ligand.sdf\")\n", + "rnv_config = Path(\"../maize/steps/mai/misc/data/input-intercept.toml\")\n", + "prior = Path(\"../maize/steps/mai/misc/data/reinvent.prior\")" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "# The REINVENT configuration, excluding any entries for maize (these will be added automatically)\n", + "rnve.configuration.set(rnv_config)\n", + "rnve.prior.set(prior)\n", + "rnve.agent.set(prior)\n", + "\n", + "# The maximum number of RL epochs\n", + "rnve.max_epoch.set(10)\n", + "\n", + "# Settings to transform the docking score to a value between 0 and 1, with 1 being favourable, using a sigmoid\n", + "rnve.low.set(-10.0)\n", + "rnve.high.set(-5.0)\n", + "rnve.reverse.set(True)\n", + "\n", + "# Number of molecules to generate each epoch\n", + "rnve.batch_size.set(32)\n", + "\n", + "# Number of isomers to generate for each SMILES\n", + "embe.n_variants.set(4)\n", + "\n", + "# Docking grid for 1UYD\n", + "dock.inp_grid.set(grid)\n", + "dock_hp.inp_grid.set(grid)\n", + "\n", + "# Reference ligand for RMSD calculation\n", + "load.path.set(ref)\n", + "\n", + "# Log the \"rmsd\" tag\n", + "logt.tag.set(\"rmsd\")\n", + "\n", + "# Send molecules with RMSD higher than 6 Ang to high-precision docking\n", + "sort.sorter.set([\"rmsd < 6.0\", \"rmsd >= 6.0\"])\n", + "\n", + "# More extensive search settings for \"high-precision\" docking\n", + "dock_hp.nrun.set(50)\n", + "dock_hp.population_size.set(300)\n", + "dock_hp.lsit.set(500)\n", + "\n", + "# Deactivate constraints from the grid\n", + "dock.constraints.set(False)\n", + "dock_hp.constraints.set(False)" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Check\n", + "If this method doesn't throw an exception, we have connected everything correctly and set all required parameters." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [], + "source": [ + "flow.check()" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "### Topology\n", + "We can visualize our workflow by simply showing the workflow object representation (or using `flow.visualize()` outside of notebooks)." + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [ + { + "data": { + "image/svg+xml": "\n\n\n\n\n\ndock\n\n\n\nreinvent\n\nreinvent\n\n\n\ngypsum\n\ngypsum\n\n\n\nreinvent->gypsum\n\n\nlist[str]\n\n\n\ntagindex\n\ntagindex\n\n\n\ngypsum->tagindex\n\n\nlist[IsomerCollection]\n\n\n\nautodockgpu\n\nautodockgpu\n\n\n\ntagindex->autodockgpu\n\n\nlist[IsomerCollection]\n\n\n\nvoid\n\nvoid\n\n\n\nautodockgpu->void\n\n\nndarray[Any, dtype[float32]]\nscores\n\n\n\nrmsd\n\nrmsd\n\n\n\nautodockgpu->rmsd\n\n\nlist[IsomerCollection]\n\n\n\nloadmolecule\n\nloadmolecule\n\n\n\nloadmolecule->rmsd\n\n\nIsomer\nref\n\n\n\nlogtags\n\nlogtags\n\n\n\nrmsd->logtags\n\n\nlist[IsomerCollection]\n\n\n\ntagsorter\n\ntagsorter\n\n\n\nlogtags->tagsorter\n\n\nlist[IsomerCollection]\n\n\n\ndock-hp\n\ndock-hp\n\n\n\ntagsorter->dock-hp\n\n\nlist[IsomerCollection]\n\n\n\nmergelists\n\nmergelists\n\n\n\ntagsorter->mergelists\n\n\nlist[IsomerCollection]\n\n\n\nvoid-hp\n\nvoid-hp\n\n\n\ndock-hp->void-hp\n\n\nndarray[Any, dtype[float32]]\nscores\n\n\n\ndock-hp->mergelists\n\n\nlist[IsomerCollection]\n\n\n\nsortbytag\n\nsortbytag\n\n\n\nmergelists->sortbytag\n\n\nlist[T]\n\n\n\nextractscores\n\nextractscores\n\n\n\nsortbytag->extractscores\n\n\nlist[IsomerCollection]\n\n\n\nextractscores->reinvent\n\n\nndarray[Any, dtype[float32]]\n\n\n\n", + "text/plain": [ + "Workflow(name='dock', parent=None)" + ] + }, + "execution_count": 8, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "flow" + ] + }, + { + "attachments": {}, + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Run\n", + "Run the workflow, it will exit once REINVENT has completed all iterations" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "flow.execute()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "maize-dev", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.13 | packaged by conda-forge | (main, Oct 26 2023, 18:07:37) [GCC 12.3.0]" + }, + "orig_nbformat": 4, + "vscode": { + "interpreter": { + "hash": "de9ca75dfeeb73f76b5183fd4a1a83f1a0aa601d1c409541c3df818670219cdd" + } + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/docs/steps/cheminformatics.rst b/docs/steps/cheminformatics.rst new file mode 100644 index 0000000..61559d6 --- /dev/null +++ b/docs/steps/cheminformatics.rst @@ -0,0 +1,9 @@ +Cheminformatics +=============== + +.. automodule:: maize.steps.mai.cheminformatics + :members: + :no-value: + :noindex: + :exclude-members: full_timer, run_timer, logger, target_dir, work_dir, run, build + :inherited-members: Node, Component diff --git a/docs/steps/docking.rst b/docs/steps/docking.rst new file mode 100644 index 0000000..ab5e513 --- /dev/null +++ b/docs/steps/docking.rst @@ -0,0 +1,9 @@ +Docking +======= + +.. automodule:: maize.steps.mai.docking + :members: + :no-value: + :noindex: + :exclude-members: full_timer, run_timer, logger, target_dir, work_dir, run, build + :inherited-members: Node, Component diff --git a/docs/steps/index.rst b/docs/steps/index.rst new file mode 100644 index 0000000..606631e --- /dev/null +++ b/docs/steps/index.rst @@ -0,0 +1,16 @@ +.. _custom-steps: + +Steps +===== +This is the documentation of all contained steps. + +.. toctree:: + :maxdepth: 1 + :caption: Steps + + molecule + cheminformatics + protein + docking + md + misc diff --git a/docs/steps/md.rst b/docs/steps/md.rst new file mode 100644 index 0000000..c9b631e --- /dev/null +++ b/docs/steps/md.rst @@ -0,0 +1,9 @@ +Molecular dynamics +================== + +.. automodule:: maize.steps.mai.md_sim + :members: + :no-value: + :noindex: + :exclude-members: full_timer, run_timer, logger, target_dir, work_dir, run, build + :inherited-members: Node, Component diff --git a/docs/steps/misc.rst b/docs/steps/misc.rst new file mode 100644 index 0000000..1c93dfb --- /dev/null +++ b/docs/steps/misc.rst @@ -0,0 +1,9 @@ +Miscallaneous +============= + +.. automodule:: maize.steps.mai.misc + :members: + :no-value: + :noindex: + :exclude-members: full_timer, run_timer, logger, target_dir, work_dir, run, build + :inherited-members: Node, Component \ No newline at end of file diff --git a/docs/steps/molecule.rst b/docs/steps/molecule.rst new file mode 100644 index 0000000..e1a468b --- /dev/null +++ b/docs/steps/molecule.rst @@ -0,0 +1,9 @@ +Molecule +======== + +.. automodule:: maize.steps.mai.molecule + :members: + :no-value: + :noindex: + :exclude-members: full_timer, run_timer, logger, target_dir, work_dir, run, build + :inherited-members: Node, Component diff --git a/docs/steps/protein.rst b/docs/steps/protein.rst new file mode 100644 index 0000000..fc417db --- /dev/null +++ b/docs/steps/protein.rst @@ -0,0 +1,9 @@ +Protein +======= + +.. automodule:: maize.steps.mai.protein + :members: + :no-value: + :noindex: + :exclude-members: full_timer, run_timer, logger, target_dir, work_dir, run, build + :inherited-members: Node, Component diff --git a/docs/utilities.rst b/docs/utilities.rst new file mode 100644 index 0000000..48d2323 --- /dev/null +++ b/docs/utilities.rst @@ -0,0 +1,10 @@ +Utilities +========= +This is the documentation of all associated utilities. + +.. autosummary:: + :toctree: _autosummary + :template: custom-module.rst + :recursive: + + maize.utilities.chem diff --git a/env-dev.yml b/env-dev.yml new file mode 100644 index 0000000..de85f08 --- /dev/null +++ b/env-dev.yml @@ -0,0 +1,35 @@ +name: maize-dev +channels: + - https://conda.anaconda.org/conda-forge + - rdkit + - defaults +dependencies: + - python=3.10 + - toml>=0.10.2 + - yaml>=0.2.5 + - dill>=0.3.6 + - networkx>=3.1 + - numpy>=1.24.3 + - scipy>=1.11.2 + - matplotlib>=3.7.1 + - pytest>=7.3.1 + - pytest-datadir>=1.4.1 + - pytest-mock>=3.10.0 + - mypy>=1.2.0, <1.7 + - pylint>=2.17.3 + - sphinx>=6.2.0 + - pandoc>=3.1.1 + - graphviz>=8.0.3 + - beartype>=0.13.1 + - rdkit>=2022.9.5 + - pandas>=2.0.0 + - openbabel>=3.1.1 + - pip>=20.0 + - pip: + - meeko==0.4.0 + - git+https://github.com/ExaWorks/psij-python.git@9e1a777 + - graphviz>=0.20.1 + - nbsphinx>=0.9.1 + - furo>=2023.3.27 + - pyyaml>=0.2.5 + - maize-0.7.0-py3-none-any.whl diff --git a/env-users.yml b/env-users.yml new file mode 100644 index 0000000..da8c942 --- /dev/null +++ b/env-users.yml @@ -0,0 +1,30 @@ +name: maize +channels: + - conda-forge + - rdkit + - defaults +dependencies: + - python=3.10 + - toml>=0.10.2 + - yaml>=0.2.5 + - dill>=0.3.6 + - networkx>=3.1 + - numpy>=1.24.3 + - scipy>=1.11.2 + - matplotlib>=3.7.1 + - pytest>=7.3.1 + - pytest-datadir>=1.4.1 + - pytest-mock>=3.10.0 + - mypy>=1.2.0, <1.7 + - graphviz>=8.0.3 + - beartype>=0.13.1 + - rdkit>=2022.9.5 + - openbabel>=3.1.1 + - pandas>=2.0.0 + - pip>=20.0 + - pip: + - meeko==0.4.0 + - git+https://github.com/ExaWorks/psij-python.git@9e1a777 + - graphviz>=0.20.1 + - pyyaml>=0.2.5 + - maize-0.7.0-py3-none-any.whl diff --git a/maize-0.7.0-py3-none-any.whl b/maize-0.7.0-py3-none-any.whl new file mode 100644 index 0000000..3098f7f Binary files /dev/null and b/maize-0.7.0-py3-none-any.whl differ diff --git a/maize/graphs/mai/__init__.py b/maize/graphs/mai/__init__.py new file mode 100644 index 0000000..aaa67c9 --- /dev/null +++ b/maize/graphs/mai/__init__.py @@ -0,0 +1,9 @@ +"""Workflows and subgraphs from the MAI group""" + +from .dock import Docking, GlideDocking +from .automaticSBDD import PDBToGlideRedock +from .proteinprep import PDBToGlideGrid +__all__ = ["Docking", + "PDBToGlideGrid", + "GlideDocking" + "PDBToGlideRedock"] diff --git a/maize/graphs/mai/automaticSBDD.py b/maize/graphs/mai/automaticSBDD.py new file mode 100644 index 0000000..f86b12d --- /dev/null +++ b/maize/graphs/mai/automaticSBDD.py @@ -0,0 +1,99 @@ +from pathlib import Path +from typing import Annotated, Literal + +from maize.core.graph import Graph +from maize.core.interface import Parameter, Flag, Input, Output, Suffix + +from maize.utilities.chem import Isomer, IsomerCollection +from maize.steps.mai.docking.glide import GlideConfigType +from maize.steps.mai.protein.prepwizard import Prepwizard +from maize.steps.mai.molecule import LoadMolecule, ToSmiles +from maize.steps.plumbing import Copy +from maize.graphs.mai.proteinprep import PDBToGlideGrid +from maize.graphs.mai.dock import GlideDocking + + +class PDBToGlideRedock(Graph): + """Prepare a HOLO PDB structure for docking with Glide, + and redock the native ligand into the newly generated grid, + with matching substructure constraints, returing score. + This includes protein preparation, missing residue/side chain + generation, protonation, chain-deduplication. + extraction of the native ligand, grid creation + and the Ligprep/Glide for redokcing. + """ + + # Input + inp: Input[Annotated[Path, Suffix("pdb")]] + + # PrepWizard + fill_loops: Parameter[bool] + fill_side_chains: Parameter[bool] + + # Chain splitter + chain_to_keep: Parameter[str] + + # Ligand splitter & grid generator + ligand_asl: Parameter[str] + + # LigPrep + epik: Flag + ionization: Parameter[Literal[0, 1, 2]] + ph: Parameter[float] + ph_tolerance: Parameter[float] + max_stereo: Parameter[int] + + # Glide + inp_grid: Input[Annotated[Path, Suffix("zip")]] + precision: Parameter[Literal["SP", "XP", "HTVS"]] + keywords: Parameter[GlideConfigType] + + # Returns + native_ligand_out: Output[Annotated[Path, Suffix("mae")]] + protein_out: Output[Annotated[Path, Suffix("mae")]] + grid_out: Output[Annotated[Path, Suffix("zip")]] + redocked_ligand_out: Output[list[IsomerCollection]] + + def build(self) -> None: + # prep + audotprep_instance = self.add(PDBToGlideGrid) + + # docking + gd_instance = self.add(GlideDocking) + + # load the ligand + ligload = self.add(LoadMolecule) + + # convert ligand to smiles + tosmiles_instance = self.add(ToSmiles) + + # copy ops + ligcopy_instance = self.add(Copy[Annotated[Path, Suffix("mae")]], name="lcopy") + gridcopy_instance = self.add(Copy[Annotated[Path, Suffix("zip")]], name="gcopy") + + self.connect_all( + (audotprep_instance.grid_out, gridcopy_instance.inp), + (audotprep_instance.ligand_out, ligcopy_instance.inp), + (gridcopy_instance.out, gd_instance.inp_grid), + (ligcopy_instance.out, gd_instance.reference_ligand_file), + (ligcopy_instance.out, ligload.path), + (ligload.out, tosmiles_instance.inp), + (tosmiles_instance.out, gd_instance.inp) + ) + + self.map_port(audotprep_instance.inp, name="inp") + + self.map_port(ligcopy_instance.out, name="native_ligand_out") + self.map_port(audotprep_instance.protein_out, name="protein_out") + self.map_port(gridcopy_instance.out, name="grid_out") + self.map_port(gd_instance.out, name="redocked_ligand_out") + + self.map(gd_instance.precision, gd_instance.keywords, + gd_instance.epik, gd_instance.ionization, + gd_instance.ph, gd_instance.ph_tolerance, + gd_instance.max_stereo) + + self.map(audotprep_instance.fill_loops, audotprep_instance.fill_side_chains, + audotprep_instance.chain_to_keep) + + self.combine_parameters(audotprep_instance.ligand_asl, name="ligand_asl",default="'res.ptype \"INH \"'") diff --git a/maize/graphs/mai/dock.py b/maize/graphs/mai/dock.py new file mode 100644 index 0000000..a4464b5 --- /dev/null +++ b/maize/graphs/mai/dock.py @@ -0,0 +1,353 @@ +"""Docking workflows and subgraphs""" + +import json +from pathlib import Path +import sys +from typing import Annotated, Literal + +import numpy as np +from numpy.typing import NDArray + +from maize.core.graph import Graph +from maize.core.workflow import Workflow, expose +from maize.core.interface import Flag, FileParameter, Parameter, Suffix, Input, Output +from maize.utilities.io import setup_workflow +from maize.steps.io import LoadData, LoadFile, SaveFile, Return, Void +from maize.steps.mai.misc import expose_reinvent +from maize.steps.plumbing import Accumulate, Scatter, Copy +from maize.steps.mai.molecule import ( + Gypsum, + SaveMolecule, + SaveScores, + LoadSmiles, + SaveLibrary, + LoadMolecule, + LoadLibrary, + Ligprep, + CombineScoredMolecules, + SaveCSV, +) +from maize.steps.mai.docking import AutoDockGPU, Glide, PrepareGrid, PreparePDBQT, Vina, VinaScore +from maize.steps.mai.docking.glide import GlideConfigType +from maize.utilities.chem import IsomerCollection + + +@expose_reinvent +class DockGPU(Graph): + """Dock multiple molecules in the form of SMILES using AutoDockGPU and return their scores.""" + + inp: Input[list[str]] + out: Output[NDArray[np.float32]] + + # Gypsum + n_variants: Parameter[int] + ph_range: Parameter[tuple[float, float]] + n_jobs: Parameter[int] + thoroughness: Parameter[int] + + # ADGPU + grid_file: FileParameter[Path] + heurmax: Parameter[int] + + # Mol save location + base_path: FileParameter[Path] + + def build(self) -> None: + gyp = self.add(Gypsum) + adg = self.add(AutoDockGPU) + log = self.add(SaveLibrary) + + adg.scores_only.set(False) + adg.strict.set(False) + + self.connect_all((gyp.out, adg.inp), (adg.out, log.inp)) + self.map( + gyp.n_variants, + gyp.ph_range, + gyp.n_jobs, + gyp.thoroughness, + adg.grid_file, + adg.heurmax, + log.base_path, + ) + self.inp = self.map_port(gyp.inp) + self.out = self.map_port(adg.out_scores) + + +class Docking(Graph): + """Dock a molecule in the form of a SMILES string to a protein.""" + + # Gypsum + n_variants: Parameter[int] + ph_range: Parameter[tuple[float, float]] + + # Autodock + receptor: FileParameter[Path] + search_center: Parameter[tuple[float, float, float]] + search_range: Parameter[tuple[float, float, float]] + n_jobs: Parameter[int] + n_poses: Parameter[int] + + def build(self) -> None: + gyp = self.add(Gypsum) + adv = self.add(Vina) + self.connect(gyp.out, adv.inp) + + self.inp = self.map_port(gyp.inp) + self.out = self.map_port(adv.out) + self.map(gyp.n_variants, gyp.ph_range) + self.map(adv.receptor, adv.search_center, adv.search_range, adv.n_jobs, adv.n_poses) + + +class GlideDocking(Graph): + """Dock a molecule in the form of a SMILES string or IsomerCollection to a protein using Glide/LigPrep""" + + inp: Input[list[str] | list[IsomerCollection]] + out: Output[list[IsomerCollection]] + + # LigPrep + epik: Flag + ionization: Parameter[Literal[0, 1, 2]] + ph: Parameter[float] + ph_tolerance: Parameter[float] + max_stereo: Parameter[int] + + # Glide + inp_grid: Input[Annotated[Path, Suffix("zip")]] + precision: Parameter[Literal["SP", "XP", "HTVS"]] + keywords: Parameter[GlideConfigType] + + # Reference ligand loader + reference_ligand_file: Input[Annotated[Path, Suffix("mae", "sdf")]] + + # Reference contraint loader, optional + constraints: FileParameter[Annotated[Path, Suffix("in")]] + + def build(self) -> None: + ligprep_instance = self.add(Ligprep) + glide_instance = self.add(Glide) + ligand_loader = self.add(LoadMolecule) + ligand_loader.path.optional = True + + self.connect_all( + (ligprep_instance.out, glide_instance.inp), + (ligand_loader.out, glide_instance.ref_ligand), + ) + + self.map_port(ligprep_instance.inp, name="inp") + self.map_port(ligand_loader.path, name="reference_ligand_file") + self.reference_ligand_file.optional = True + self.map_port(glide_instance.out, name="out") + + self.map( + ligprep_instance.epik, + ligprep_instance.ionization, + ligprep_instance.ph, + ligprep_instance.ph_tolerance, + ligprep_instance.max_stereo, + ) + self.map( + glide_instance.inp_grid, + glide_instance.constraints, + glide_instance.precision, + glide_instance.keywords, + ) + + +@expose +def dock_glide() -> Workflow: + flow = Workflow(name="glide") + load = flow.add(LoadSmiles) + glide = flow.add(GlideDocking) + save = flow.add(SaveLibrary) + flow.connect_all((load.out, glide.inp), (glide.out, save.inp)) + flow.combine_parameters(load.path, name="smiles") + flow.combine_parameters(glide.inp_grid, name="grid") + flow.combine_parameters(glide.reference_ligand_file, name="reference") + flow.combine_parameters(save.base_path, name="output") + flow.map( + glide.keywords, + glide.precision, + glide.ph, + glide.ph_tolerance, + glide.max_stereo, + glide.epik, + glide.ionization, + ) + return flow + + +@expose +def prepare_pdbqt() -> Workflow: + """Prepares a PDBQT file for Vina from a PDB file""" + flow = Workflow(name="pdbqt-prepare") + load_protein = flow.add(LoadFile[Annotated[Path, Suffix("pdb")]], name="protein") + prep = flow.add(PreparePDBQT) + save = flow.add(SaveFile[Annotated[Path, Suffix("pdbqt")]]) + + flow.connect(load_protein.out, prep.inp) + flow.connect(prep.out, save.inp) + + save.overwrite.set(True) + flow.combine_parameters(load_protein.file, name="protein") + flow.combine_parameters(save.destination, name="output") + flow.map(prep.repairs, prep.cleanup_protein, prep.preserve_charges, prep.remove_nonstd) + return flow + + +@expose +def prepare_grid() -> Workflow: + """Prepares a grid for AutoDockGPU from a PDB file""" + flow = Workflow(name="grid-prepare") + load_protein = flow.add(LoadFile[Annotated[Path, Suffix("pdb")]], name="protein") + load_ligand = flow.add(LoadMolecule, name="ligand") + prep = flow.add(PrepareGrid) + save = flow.add(SaveFile[Annotated[Path, Suffix("tar")]]) + + flow.connect(load_protein.out, prep.inp_structure) + flow.connect(load_ligand.out, prep.inp_ligand) + flow.connect(prep.out, save.inp) + + save.overwrite.set(True) + load_ligand.path.optional = True + flow.combine_parameters(load_protein.file, name="protein") + flow.combine_parameters(load_ligand.path, name="ligand") + flow.combine_parameters(save.destination, name="output") + flow.map(prep.search_center, prep.search_range) + return flow + + +def dock_gpu() -> None: + """Dock multiple SMILES codes to a target using AutoDockGPU""" + flow = Workflow(name="vina") + smi = flow.add(LoadData[list[str]]) + gyp = flow.add(Gypsum) + adg = flow.add(AutoDockGPU) + sco = flow.add(Return[NDArray[np.float32]], name="scores") + log = flow.add(SaveLibrary) + + # Small hack to allow us to use help, but at the + # same time allow reading in all input from stdin + if all(flag not in sys.argv for flag in ("-h", "--help")): + smiles = sys.stdin.readlines() + smi.data.set(smiles) + adg.scores_only.set(False) + adg.strict.set(False) + + flow.connect_all( + (smi.out, gyp.inp), (gyp.out, adg.inp), (adg.out, log.inp), (adg.out_scores, sco.inp) + ) + flow.map( + gyp.n_variants, + gyp.ph_range, + gyp.n_jobs, + gyp.thoroughness, + adg.grid_file, + adg.heurmax, + log.base_path, + ) + setup_workflow(flow) + # 1 is stdout, 2 is stderr + if (scores := sco.get()) is not None: + print(json.dumps(list(scores))) + + +@expose +def dock_multi(n_grids: int = 2) -> Workflow: + """Dock multiple SMILES to multiple targets using AutoDockGPU""" + flow = Workflow(name="multi-grid") + smi = flow.add(LoadSmiles) + gyp = flow.add(Gypsum) + copy = flow.add(Copy[list[IsomerCollection]]) + adgs = [flow.add(AutoDockGPU, name=f"adg-{i}") for i in range(n_grids)] + void = flow.add(Void) + comb = flow.add(CombineScoredMolecules) + log = flow.add(SaveCSV) + + flow.connect_all((smi.out, gyp.inp), (gyp.out, copy.inp)) + for i, adg in enumerate(adgs): + adg.scores_only.set(False) + adg.strict.set(False) + flow.combine_parameters(adg.grid_file, name=f"grid_{i}") + flow.connect_all((copy.out, adg.inp), (adg.out_scores, void.inp), (adg.out, comb.inp)) + flow.connect(comb.out, log.inp) + + flow.combine_parameters(smi.path, name="smiles") + flow.combine_parameters(log.file, name="output") + flow.map( + gyp.n_variants, + gyp.ph_range, + gyp.n_jobs, + gyp.thoroughness, + ) + return flow + + +@expose +def score_only() -> Workflow: + """Score a library of molecules from an SDF file using Vina""" + flow = Workflow(name="score") + lib = flow.add(LoadLibrary) + vin = flow.add(VinaScore) + log = flow.add(Void) + save = flow.add(SaveScores) + + flow.connect_all( + (lib.out, vin.inp), + (vin.out, log.inp), + (vin.out_scores, save.inp), + ) + + flow.combine_parameters(save.path, name="output") + flow.map(vin.receptor, lib.path) + + return flow + + +@expose +def dock() -> Workflow: + """Dock a library of SMILES codes to a target""" + flow = Workflow(name="vina") + smiles = flow.add(LoadSmiles) + dock = flow.add(Docking) + save = flow.add(SaveLibrary) + + flow.connect(smiles.out, dock.inp) + flow.connect(dock.out, save.inp) + flow.combine_parameters(smiles.path, name="smiles") + flow.combine_parameters(save.base_path, name="output") + flow.map( + dock.n_variants, + dock.ph_range, + dock.receptor, + dock.search_center, + dock.search_range, + dock.n_jobs, + dock.n_poses, + ) + return flow + + +@expose +def dock_single() -> Workflow: + flow = Workflow(name="vina") + smiles, pack, dock, unpack, save = flow.add_all( + LoadData[str], Accumulate[str], Docking, Scatter[IsomerCollection], SaveMolecule + ) + pack.n_packets.set(1) + flow.connect_all( + (smiles.out, pack.inp), (pack.out, dock.inp), (dock.out, unpack.inp), (unpack.out, save.inp) + ) + + flow.combine_parameters(smiles.data, name="smiles") + flow.combine_parameters(save.path, name="output") + flow.map( + dock.n_variants, + dock.ph_range, + dock.receptor, + dock.search_center, + dock.search_range, + dock.n_jobs, + dock.n_poses, + ) + return flow diff --git a/maize/graphs/mai/fe.py b/maize/graphs/mai/fe.py new file mode 100644 index 0000000..33a4cd1 --- /dev/null +++ b/maize/graphs/mai/fe.py @@ -0,0 +1,65 @@ +"""Free energy method subgraphs and workflows""" + +from maize.core.workflow import Workflow, expose +from maize.steps.io import Void +from maize.steps.plumbing import Copy +from maize.steps.mai.docking import AutoDockGPU, RMSDFilter +from maize.steps.mai.md_sim import OpenRFE, SaveOpenFEResults +from maize.steps.mai.molecule import Gypsum, LoadSmiles, Mol2Isomers, LoadMolecule +from maize.utilities.chem import Isomer + + +@expose +def openfe_rbfe() -> Workflow: + """Run an RBFE campaign using OpenFE""" + flow = Workflow(name="openfe-rbfe") + load = flow.add(LoadSmiles) + embe = flow.add(Gypsum) + dock = flow.add(AutoDockGPU) + void = flow.add(Void) + filt = flow.add(RMSDFilter) + flat = flow.add(Mol2Isomers) + rbfe = flow.add(OpenRFE) + save = flow.add(SaveOpenFEResults) + + load_ref = flow.add(LoadMolecule) + copy_ref = flow.add(Copy[Isomer]) + + flow.connect_all( + (load.out, embe.inp), + (embe.out, dock.inp), + (dock.out, filt.inp), + (filt.out, flat.inp), + (flat.out, rbfe.inp), + (rbfe.out, save.inp), + ) + + flow.connect_all( + (load_ref.out, copy_ref.inp), + (copy_ref.out, filt.inp_ref), + (copy_ref.out, rbfe.inp_ref), + (dock.out_scores, void.inp), + ) + + filt.reference_charge_type.set("ref") + filt.isomer_filter.set("rmsd") + filt.conformer_combo_filter.set(False) + rbfe.mapping.set("star") + + flow.combine_parameters(load.path, name="smiles") + flow.combine_parameters(load_ref.path, name="reference") + flow.combine_parameters(save.file, name="output") + flow.combine_parameters(dock.grid_file, name="grid") + flow.combine_parameters(rbfe.inp_protein, name="protein") + flow.map( + embe.n_variants, + embe.ph_range, + embe.thoroughness, + rbfe.n_jobs, + rbfe.n_lambda, + rbfe.n_replicas, + rbfe.n_repeats, + rbfe.equilibration_length, + rbfe.production_length, + ) + return flow diff --git a/maize/graphs/mai/proteinprep.py b/maize/graphs/mai/proteinprep.py new file mode 100644 index 0000000..7c2df8e --- /dev/null +++ b/maize/graphs/mai/proteinprep.py @@ -0,0 +1,64 @@ +from pathlib import Path +from typing import Annotated + +from maize.core.graph import Graph +from maize.core.interface import Parameter, Input, Output, Suffix +from maize.steps.mai.protein.schrod_protein_splitting import ( + ProteinChainSplitter, + LigandProteinSplitter, +) +from maize.steps.mai.protein.prepwizard import Prepwizard +from maize.steps.mai.docking.glide_grid_generation import GlideGridGenerator +from maize.steps.plumbing import Copy + + +class PDBToGlideGrid(Graph): + """Prepare a HOLO PDB structure for docking with Glide. + This includes protein preparation, missing residue/sdie chain + generation, protonation, chain-deduplication. + extraction of the native ligand and grid creation + + """ + + # Input + inp: Input[Annotated[Path, Suffix("pdb")]] + + # PrepWizard + fill_loops: Parameter[bool] + fill_side_chains: Parameter[bool] + + # Chain splitter + chain_to_keep: Parameter[str] + + # Ligand splitter & grid generator + ligand_asl: Parameter[str] = Parameter(default="'res.ptype \"INH \"'") + + # Returns + ligand_out: Output[Annotated[Path, Suffix("mae")]] + protein_out: Output[Annotated[Path, Suffix("mae")]] + grid_out: Output[Annotated[Path, Suffix("zip")]] + + def build(self) -> None: + prep_instance = self.add(Prepwizard) + chainsplit_instance = self.add(ProteinChainSplitter) + ligsplit_instance = self.add(LigandProteinSplitter) + gridgen_instance = self.add(GlideGridGenerator) + protcopy_instance = self.add(Copy[Annotated[Path, Suffix("mae")]], name="pcopy") + + self.connect_all( + (prep_instance.out, chainsplit_instance.inp), + (chainsplit_instance.out, protcopy_instance.inp), + (protcopy_instance.out, gridgen_instance.inp), + (protcopy_instance.out, ligsplit_instance.inp), + ) + + self.map_port(prep_instance.inp,name="inp") + self.map_port(ligsplit_instance.out_lig, name = "ligand_out") + self.map_port(ligsplit_instance.out_prot,name = "protein_out") + self.map_port(gridgen_instance.out, name = "grid_out") + + self.map(prep_instance.fill_loops, prep_instance.fill_side_chains) + self.map(chainsplit_instance.chain_to_keep) + self.combine_parameters( + ligsplit_instance.ligand_asl, gridgen_instance.ligand_asl, name="ligand_asl" + ) diff --git a/maize/steps/mai/__init__.py b/maize/steps/mai/__init__.py new file mode 100644 index 0000000..e69de29 diff --git a/maize/steps/mai/cheminformatics/__init__.py b/maize/steps/mai/cheminformatics/__init__.py new file mode 100644 index 0000000..ece5c38 --- /dev/null +++ b/maize/steps/mai/cheminformatics/__init__.py @@ -0,0 +1,57 @@ +""" +Cheminformatics +^^^^^^^^^^^^^^^ + +Various cheminformatics utilities + +""" +try: + from maize.utilities.utilities import deprecated +except ImportError: + from collections.abc import Callable + from typing import Any + + def deprecated(_: str) -> Callable[[Any], Any]: # type: ignore + def inner(obj: Any) -> Any: + return obj + return inner + +from .filters import ( + BestIsomerFilter, + RankingFilter, + TagFilter, + SMARTSFilter, + RMSDFilter, +) +from .sorters import TagSorter +from .taggers import TagIndex, SortByTag, ExtractScores, RMSD, LogTags, ExtractTag + +@deprecated("please use 'TagFilter' instead") +class IsomerCollectionTagFilter(TagFilter): + pass + +@deprecated("please use 'RankingFilter' instead") +class IsomerCollectionRankingFilter(RankingFilter): + pass + +@deprecated("please use 'SMARTSFilter' instead") +class IsomerFilter(SMARTSFilter): + pass + +__all__ = [ + "BestIsomerFilter", + "IsomerCollectionTagFilter", + "IsomerCollectionRankingFilter", + "IsomerFilter", + "TagFilter", + "RankingFilter", + "SMARTSFilter", + "RMSDFilter", + "TagSorter", + "TagIndex", + "LogTags", + "SortByTag", + "ExtractScores", + "ExtractTag", + "RMSD", +] diff --git a/maize/steps/mai/cheminformatics/data/rmsd-filter-iso1.sdf b/maize/steps/mai/cheminformatics/data/rmsd-filter-iso1.sdf new file mode 100644 index 0000000..5c4abaa --- /dev/null +++ b/maize/steps/mai/cheminformatics/data/rmsd-filter-iso1.sdf @@ -0,0 +1,1680 @@ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (1) +1 + +> (1) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (1) +42.304328830298104 + +> (1) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (1) +oracle + +> (1) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (2) +1 + +> (2) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (2) +42.304328830298104 + +> (2) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (2) +oracle + +> (2) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (3) +1 + +> (3) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (3) +42.304328830298104 + +> (3) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (3) +oracle + +> (3) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (4) +1 + +> (4) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (4) +42.304328830298104 + +> (4) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (4) +oracle + +> (4) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (5) +1 + +> (5) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (5) +42.304328830298104 + +> (5) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (5) +oracle + +> (5) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (6) +1 + +> (6) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (6) +42.304328830298104 + +> (6) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (6) +oracle + +> (6) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (7) +1 + +> (7) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (7) +42.304328830298104 + +> (7) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (7) +oracle + +> (7) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (8) +1 + +> (8) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (8) +42.304328830298104 + +> (8) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (8) +oracle + +> (8) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (9) +1 + +> (9) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (9) +42.304328830298104 + +> (9) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (9) +oracle + +> (9) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (10) +1 + +> (10) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (10) +42.304328830298104 + +> (10) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (10) +oracle + +> (10) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (11) +1 + +> (11) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (11) +42.304328830298104 + +> (11) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (11) +oracle + +> (11) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (12) +1 + +> (12) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (12) +42.304328830298104 + +> (12) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (12) +oracle + +> (12) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (13) +1 + +> (13) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (13) +42.304328830298104 + +> (13) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (13) +oracle + +> (13) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (14) +1 + +> (14) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (14) +42.304328830298104 + +> (14) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (14) +oracle + +> (14) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (15) +1 + +> (15) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (15) +42.304328830298104 + +> (15) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (15) +oracle + +> (15) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (16) +1 + +> (16) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (16) +42.304328830298104 + +> (16) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (16) +oracle + +> (16) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (17) +1 + +> (17) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (17) +42.304328830298104 + +> (17) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (17) +oracle + +> (17) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (18) +1 + +> (18) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (18) +42.304328830298104 + +> (18) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (18) +oracle + +> (18) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (19) +1 + +> (19) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (19) +42.304328830298104 + +> (19) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (19) +oracle + +> (19) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ +GXTHWFWNSXFFOY-SJXMAQCXNA-K + RDKit 3D + + 28 29 0 0 0 0 0 0 0 0999 V2000 + 8.7200 5.0200 -13.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 3.9990 -14.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 3.0780 -15.0290 O 0 0 0 0 0 1 0 0 0 0 0 0 + 10.7540 3.7920 -13.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1910 2.4060 -13.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 1.9210 -7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3460 2.6290 -11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6740 1.9900 -10.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8600 2.7810 -8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 1.6870 -12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1220 0.5580 -9.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.5000 0.2820 -10.1230 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2290 0.0820 -8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4580 -0.1800 -8.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4540 0.2050 -7.7660 N 0 0 0 0 0 2 0 0 0 0 0 0 + 11.0950 0.5110 -8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4619 4.4751 -14.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7230 3.9962 -12.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0720 2.4100 -14.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3306 2.2593 -6.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6433 1.9303 -7.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3708 2.9208 -11.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7288 3.4913 -11.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6108 1.9391 -10.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6465 0.9083 -12.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4245 1.2491 -12.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4808 -0.1637 -10.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4110 -0.2348 -7.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 7 23 1 0 + 8 24 1 6 + 10 25 1 0 + 10 26 1 0 + 11 27 1 1 + 16 28 1 1 +M CHG 3 3 -1 12 -1 15 -1 +M END +> (20) +1 + +> (20) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (20) +42.304328830298104 + +> (20) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])CNCC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 42.304328830298104 kcal/mol) + +> (20) +oracle + +> (20) +[-6.75, -6.73, -6.68, -6.64, -6.62, -6.35, -6.33, -6.27, -6.25, -5.98, -5.85, -5.84, -5.81, -5.81, -5.76, -5.74, -5.73, -5.7, -5.65, -5.44] + +$$$$ diff --git a/maize/steps/mai/cheminformatics/data/rmsd-filter-iso2.sdf b/maize/steps/mai/cheminformatics/data/rmsd-filter-iso2.sdf new file mode 100644 index 0000000..1c77478 --- /dev/null +++ b/maize/steps/mai/cheminformatics/data/rmsd-filter-iso2.sdf @@ -0,0 +1,1720 @@ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (1) +2 + +> (1) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (1) +47.5623624453901 + +> (1) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (1) +oracle + +> (1) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (2) +2 + +> (2) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (2) +47.5623624453901 + +> (2) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (2) +oracle + +> (2) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (3) +2 + +> (3) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (3) +47.5623624453901 + +> (3) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (3) +oracle + +> (3) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (4) +2 + +> (4) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (4) +47.5623624453901 + +> (4) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (4) +oracle + +> (4) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (5) +2 + +> (5) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (5) +47.5623624453901 + +> (5) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (5) +oracle + +> (5) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (6) +2 + +> (6) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (6) +47.5623624453901 + +> (6) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (6) +oracle + +> (6) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (7) +2 + +> (7) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (7) +47.5623624453901 + +> (7) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (7) +oracle + +> (7) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (8) +2 + +> (8) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (8) +47.5623624453901 + +> (8) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (8) +oracle + +> (8) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (9) +2 + +> (9) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (9) +47.5623624453901 + +> (9) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (9) +oracle + +> (9) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (10) +2 + +> (10) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (10) +47.5623624453901 + +> (10) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (10) +oracle + +> (10) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (11) +2 + +> (11) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (11) +47.5623624453901 + +> (11) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (11) +oracle + +> (11) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (12) +2 + +> (12) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (12) +47.5623624453901 + +> (12) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (12) +oracle + +> (12) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (13) +2 + +> (13) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (13) +47.5623624453901 + +> (13) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (13) +oracle + +> (13) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (14) +2 + +> (14) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (14) +47.5623624453901 + +> (14) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (14) +oracle + +> (14) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (15) +2 + +> (15) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (15) +47.5623624453901 + +> (15) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (15) +oracle + +> (15) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (16) +2 + +> (16) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (16) +47.5623624453901 + +> (16) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (16) +oracle + +> (16) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (17) +2 + +> (17) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (17) +47.5623624453901 + +> (17) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (17) +oracle + +> (17) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (18) +2 + +> (18) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (18) +47.5623624453901 + +> (18) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (18) +oracle + +> (18) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (19) +2 + +> (19) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (19) +47.5623624453901 + +> (19) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (19) +oracle + +> (19) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ +GXTHWFWNSXFFOY-RFBDCVRPNA-L + RDKit 3D + + 29 30 0 0 0 0 0 0 0 0999 V2000 + 8.7930 5.0630 -13.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 4.0200 -14.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8550 3.0310 -14.9240 O 0 0 0 0 0 1 0 0 0 0 0 0 + 11.1110 0.4620 -8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 2.4340 -13.7310 N 0 0 0 0 0 4 0 0 0 0 0 0 + 11.1240 0.5600 -9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 2.6610 -11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 1.7370 -12.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8330 2.7490 -8.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 1.8620 -7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8340 3.8340 -13.6160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.5090 0.3530 -10.0750 N 0 0 0 0 0 2 0 0 0 0 0 0 + 13.2450 0.0950 -8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -0.1430 -8.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4720 0.1400 -7.7250 N 0 0 0 0 0 2 0 0 0 0 0 0 + 10.6170 1.9820 -9.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4298 -0.2968 -7.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5081 -0.1690 -10.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 2.4170 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6390 1.9180 -14.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5423 1.9155 -10.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5200 4.4760 -14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1734 3.0864 -10.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4453 3.4100 -11.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3993 1.3260 -12.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3841 2.1854 -6.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6798 1.8557 -7.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6064 0.9567 -12.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8330 4.1050 -12.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 + 2 3 1 0 + 2 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 12 13 1 0 + 13 14 2 0 + 13 15 1 0 + 15 16 1 0 + 16 8 1 0 + 16 11 1 0 + 4 17 1 0 + 4 18 1 0 + 5 19 1 0 + 5 20 1 0 + 6 21 1 0 + 6 22 1 0 + 7 23 1 0 + 7 24 1 0 + 8 25 1 6 + 10 26 1 0 + 10 27 1 0 + 11 28 1 6 + 16 29 1 6 +M CHG 4 3 -1 5 1 12 -1 15 -1 +M END +> (20) +2 + +> (20) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 + +> (20) +47.5623624453901 + +> (20) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (protonated) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (3D coordinates assigned) +O=C([O-])C[NH2+]CC[C@@H]1OC[C@@H]2[N-]C(=O)[N-][C@@H]21 (nonaromatic ring conformer: 47.5623624453901 kcal/mol) + +> (20) +oracle + +> (20) +[-6.36, -6.33, -6.15, -5.82, -5.63, -5.81, -5.81, -5.8, -5.79, -5.79, -5.73, -5.73, -5.73, -5.4, -4.5, -5.01, -4.98, -4.95, -3.39, -3.03] + +$$$$ diff --git a/maize/steps/mai/cheminformatics/data/rmsd-filter-ref.sdf b/maize/steps/mai/cheminformatics/data/rmsd-filter-ref.sdf new file mode 100644 index 0000000..761f850 --- /dev/null +++ b/maize/steps/mai/cheminformatics/data/rmsd-filter-ref.sdf @@ -0,0 +1,77 @@ + + RDKit 3D + + 32 33 0 0 0 0 0 0 0 0999 V2000 + 10.6450 1.0320 -11.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1990 -0.1890 -9.7300 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.3120 0.8220 -10.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.0360 -0.0450 -8.2470 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.6810 2.2910 -9.3770 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4130 1.2470 -12.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4080 2.5620 -13.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2640 3.5690 -12.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2540 1.4010 -7.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5530 3.7140 -13.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7370 4.7070 -14.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5780 2.7850 -13.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2250 -0.7630 -7.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2280 -0.4390 -8.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4820 -0.5950 -8.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6100 0.0640 -9.9100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1759 0.1458 -12.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2768 1.9287 -11.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9149 -1.1595 -10.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2501 0.5377 -10.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0628 -0.3863 -7.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5402 1.2175 -11.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3816 0.4501 -13.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3768 2.9378 -13.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8177 2.4202 -14.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4368 3.2088 -11.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7500 4.5405 -12.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3162 1.6038 -7.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7248 1.7018 -6.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7720 2.0860 -13.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2250 -1.3470 -6.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1120 0.5130 -10.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 4 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 10 11 2 0 + 10 12 1 0 + 3 13 1 0 + 13 14 1 0 + 14 15 2 0 + 14 16 1 0 + 5 1 1 0 + 16 2 1 0 + 1 17 1 0 + 1 18 1 0 + 2 19 1 1 + 3 20 1 6 + 4 21 1 6 + 6 22 1 0 + 6 23 1 0 + 7 24 1 0 + 7 25 1 0 + 8 26 1 0 + 8 27 1 0 + 9 28 1 0 + 9 29 1 0 + 12 30 1 0 + 13 31 1 0 + 16 32 1 0 +M END +> (1) +oracle + +> (1) +[-7.78, -7.61, -7.61, -7.61, -7.59, -7.57, -7.56, -7.53, -7.51, -7.5, -7.47, -7.39, -7.36, -7.31, -7.25, -7.25, -7.16, -7.09, -7.03, -6.76] + +$$$$ \ No newline at end of file diff --git a/maize/steps/mai/cheminformatics/filters.py b/maize/steps/mai/cheminformatics/filters.py new file mode 100644 index 0000000..e6bb937 --- /dev/null +++ b/maize/steps/mai/cheminformatics/filters.py @@ -0,0 +1,696 @@ +"""Nodes for filtering down isomer collections""" + +import copy +from pathlib import Path +from typing import Any, Callable, List, Literal, TypeVar, Annotated, cast +from typing_extensions import assert_never + +import numpy as np +from numpy.typing import NDArray +import pytest + +from maize.core.node import Node +from maize.core.interface import Input, Output, Parameter, FileParameter, Flag, Suffix +from maize.utilities.chem import IsomerCollection, Isomer, rmsd as chemrmsd +from maize.utilities.testing import TestRig +from maize.utilities.io import Config + + +class BestIsomerFilter(Node): + """ + Filter a list of `IsomerCollection` to retain only the best + compound according to their score or a user-defined tag. + + """ + + inp: Input[List[IsomerCollection]] = Input() + """List of molecules as isomer collections""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules as isomer collections after filters""" + + score_tag: Parameter[str] = Parameter(optional=True) + """String to use for ranking""" + + descending: Parameter[bool] = Parameter(default=True) + """Sort scores descending (lower = better)""" + + def run(self) -> None: + isomer_collection_list = self.inp.receive() + + isomer_collection_list_c = copy.deepcopy(isomer_collection_list) + descending = self.descending.value + if self.score_tag.is_set: + ranking_tag = self.score_tag.value + else: + ranking_tag = None + + for ic_num, ic in enumerate(isomer_collection_list_c): + best_iso = None + best_score = np.inf if descending else -np.inf + + for iso_num, isom in enumerate(ic.molecules): + if ranking_tag is None: + this_score = cast(float, isom.get_tag(isom.score_tag)) + else: + this_score = cast(float, isom.get_tag(ranking_tag)) + + if np.isnan(this_score): + this_score = np.inf if descending else -np.inf + + if descending: + if this_score < best_score: + best_score = this_score + best_iso = iso_num + else: + if this_score > best_score: + best_score = this_score + best_iso = iso_num + + remove_list = [] + for iso_num, isom in enumerate(ic.molecules): + if not iso_num == best_iso: + remove_list.append(isom) + self.logger.debug("removing iso %i from ic num %i" % (iso_num, ic_num)) + + for isom in remove_list: + ic.remove_isomer(isom) + + # send result + self.out.send(isomer_collection_list_c) + + +# Originally: IsomerCollectionTagFilter +class TagFilter(Node): + """ + Filter a list of `IsomerCollection` objects by their tags + + """ + + inp: Input[List[IsomerCollection]] = Input() + """List of molecules as isomer collections""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules as isomer collections after filtering""" + + must_have_tags: Parameter[List[str]] = Parameter(default_factory=list) + """Tags that must be present in output, any value""" + + min_value_tags: Parameter[dict[str, Any]] = Parameter(default_factory=dict) + """Tags whose numeric value must be >= to a minimum value""" + + max_value_tags: Parameter[dict[str, Any]] = Parameter(default_factory=dict) + """Tags whose numeric value must be <= to a maximum value""" + + exact_value_tags: Parameter[dict[Any, Any]] = Parameter(default_factory=dict) + """Tags whose value (any type) must correspond to the a provided key""" + + def run(self) -> None: + isomer_collection_list = self.inp.receive() + + must_have_tags = self.must_have_tags.value + min_value_tags = self.min_value_tags.value + max_value_tags = self.max_value_tags.value + exact_value_tags = self.exact_value_tags.value + + def _numeric_key_check(key: str, tag_dictionary: dict[str, Any]) -> bool: + try: + return not np.isnan(float(tag_dictionary[key])) + except ValueError: + return False + + def _generic_key_compare( + key: str, + value: Any, + tag_dictionary: dict[str, Any], + comparison: Callable[[Any, Any], bool] = lambda x, y: x > y, + ) -> bool: + return comparison(tag_dictionary[key], value) + + # this would otherwise modify the input in place + isomer_collection_list_c = copy.deepcopy(isomer_collection_list) + self.logger.info("entering filter with %i isomers" % len(isomer_collection_list_c)) + + for ic_num, ic in enumerate(isomer_collection_list_c): + remove_list = [] + for iso_num, isom in enumerate(ic.molecules): + keep = True + for tag in must_have_tags: + if not isom.has_tag(tag): + self.logger.debug( + "removing this iso #%i for mol %i for lack of key %s" + % (iso_num, ic_num, tag) + ) + keep = False + + # get tags + tag_dict = isom.tags + + # apply filters + for tag_filter, enforce_numeric, comparison_op in zip( + (min_value_tags, max_value_tags, exact_value_tags), + (True, True, False), + (lambda x, y: x >= y, lambda x, y: x <= y, lambda x, y: x == y), + ): + # filter + for key in tag_filter.keys(): + if keep and enforce_numeric and not _numeric_key_check(key, tag_dict): + self.logger.debug( + "removing this iso #%i for mol %i for non-numeric key %s" + % (iso_num, ic_num, key) + ) + keep = False + if keep and not _generic_key_compare( + key, tag_filter[key], tag_dict, comparison=comparison_op + ): + self.logger.debug( + "removing this iso #%i for mol %i, failing with value %s for key %s" + % (iso_num, ic_num, str(tag_dict[key]), key) + ) + keep = False + if not keep: + remove_list.append(isom) + + for isom in remove_list: + ic.remove_isomer(isom) + + # clear out any empty isomer lists + isomer_collection_list_c = [ic for ic in isomer_collection_list_c if ic.n_isomers > 0] + self.logger.info("exiting filter with %i isomers" % len(isomer_collection_list_c)) + + # send result + self.out.send(isomer_collection_list_c) + + +# Originally: IsomerCollectionRankingFilter +class RankingFilter(Node): + """ + Sorts a list of `IsomerCollection` objects by numeric + tags and optionally filters to a max number. + + """ + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules as isomer collections""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules as isomer collections after filtering""" + + tags_to_rank: Parameter[List[tuple[str, Literal["ascending", "descending"]]]] = Parameter() + """List of tags (tag, ascending/descending") """ + + max_output_length: Parameter[int] = Parameter(optional=True) + """Return only the top *n* isomer collections after sorting""" + + def run(self) -> None: + isomer_collection_list = self.inp.receive() + + sorting_instructions = self.tags_to_rank.value + + self.logger.info("entering filter with %i isomer collections" % len(isomer_collection_list)) + + index_set = [] + for sorting_instruction in sorting_instructions: + local_order = np.array( + [ + isoc.molecules[0].get_tag(sorting_instruction[0]) + for isoc in isomer_collection_list + ] + ) + if sorting_instruction[1] == "descending": + local_order *= -1 + index_set.append(local_order) + + final_sort = [ + isomer_collection_list[i] + for i in sorted( + range(len(isomer_collection_list)), key=list(zip(*index_set)).__getitem__ + ) + ] + + if self.max_output_length.is_set: + final_sort = final_sort[0 : self.max_output_length.value] + + self.logger.info("exiting filter with %i isomer collections" % len(final_sort)) + + # send result + self.out.send(final_sort) + + +# Originally: IsomerFilter +class SMARTSFilter(Node): + """ + Filter isomers according to occurring or missing + substructures expressed as lists of SMARTS strings. + + """ + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules with isomers and conformations to filter""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules with filtered isomers""" + + white_list_smarts: Parameter[list[str]] = Parameter(default_factory=list) + """List of SMARTS that have to be in isomer to pass filter""" + + black_list_smarts: Parameter[list[str]] = Parameter(default_factory=list) + """List of SMARTS that must not be in isomer to pass filter""" + + def run(self) -> None: + mols = self.inp.receive() + + for mol in mols: + n_before = mol.n_isomers + # remove isomers that don't contain white list SMARTS + for isomer in mol.molecules[:]: + for smarts in self.white_list_smarts.value: + if not isomer.check_smarts(smarts): + mol.remove_isomer(isomer) + break + + # remove isomers that contain black list SMARTS + for isomer in mol.molecules[:]: + for smarts in self.black_list_smarts.value: + if isomer.check_smarts(smarts): + mol.remove_isomer(isomer) + break + + self.logger.info(f"Remaining isomers in {mol}: {mol.n_isomers}/{n_before}") + + self.out.send(mols) + + +T_arr_float = TypeVar("T_arr_float", NDArray[np.float32], float) + + +def score_combine(score1: T_arr_float, score2: T_arr_float, weight: float) -> T_arr_float: + """Combines two normalized scores as geometric mean""" + return cast(T_arr_float, np.sqrt(weight * np.square(score1 - 1) + np.square(score2 - 1))) + + +class RMSDFilter(Node): + """ + Charge filtering for isomers and RMSD filtering for conformers. + + Only isomers with target charge pass filter. For each isomer, only conformers + that minmize RMSD to a given reference ligand are considered. If several isomers + with target charge remain after charge filtering, either the isomer with smallest + RMSD or lowest docking score pass through the filter. At the end, only one isomer + with one conformer (or none) per SMILES pass the filter. + + """ + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules with isomers and conformations (from single SMILES) to filter""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules with single isomer and conformer after filtering""" + + inp_ref: Input[Isomer] = Input(optional=True) + """Reference ligand input""" + + ref_lig: FileParameter[Annotated[Path, Suffix("sdf")]] = FileParameter(optional=True) + """Path to the reference ligand""" + + target_charge: Parameter[int] = Parameter(default=0) + """Only isomers with this total charge pass filter""" + + reference_charge_type: Parameter[Literal["ref", "target", "no"]] = Parameter(default="target") + """ + If 'ref' is given then the charge of the reference ligand is the target charge. + If 'target' is given, the charge specified under ``target_charge`` is used. If + 'no' is given, every isomer charge is accepted. + + """ + + strict_target_charge: Flag = Flag(default=True) + """ + If true and no isomer with target charge is found, an empty isomer list passes + the filter. This is useful for RBFE calculations where FEP edges with changes + in charge are unsuitable. If false and no isomer with target charge is found, + accept any other isomer charge. This is useful for a standard REINVENT run + where for each SMILES a conformation is passing the filter. + + """ + + isomer_filter: Parameter[Literal["dock", "rmsd", "combo"]] = Parameter(default="dock") + """ + If after filtering out isomers with wrong charge more than one isomer remain + pass isomer with lowest docking score when set to 'dock', pass isomer with + lowest rmsd when set to 'rmsd' or pass isomer with lowest combined score when + set to 'combo'. + + """ + + conformer_combo_filter: Flag = Flag(default=True) + """ + If set to 'True', rmsd and docking score are combined to filter the best conformer + for each isomer. Otherwise, only RMSD is used to find the best conformer. + + """ + + mcs_timeout: Parameter[int] = Parameter(default=1) + """ + Timeout for MCS calculation in seconds. This might need to be increased for certain + pathogenic molecules, `see discussion here `_. + + """ + + def run(self) -> None: + mols = self.inp.receive() + + # load in reference ligand + if self.inp_ref.ready(): + ref_mol = self.inp_ref.receive() + else: + ref_mol = Isomer.from_sdf(self.ref_lig.filepath) + + # determine the target isomer charge + if self.reference_charge_type.value == "target": + charge = self.target_charge.value + self.logger.info("Target charge explicitly given as %s", self.target_charge.value) + elif self.reference_charge_type.value == "ref": + charge = ref_mol.charge + self.logger.info("Target charge from reference ligand is %s", charge) + else: + charge = None # this means that any isomer charge is acceptable + self.logger.info("Every isomer charge is accepted") + + if self.strict_target_charge.value and charge is not None: + self.logger.info("Isomers with charges other than target charge won't pass filter") + + for mol in mols: + # check if there is an isomer with acceptable charge + # if not, behaviour depends on setting of strict_target_charge + good_isocharge = any(isomer.charge == charge for isomer in mol.molecules) + + if not good_isocharge and charge is not None: + self.logger.info("For molecule %s no isomer with target charge found!", mol) + if not self.strict_target_charge.value: + charge = None + + # find best docking score and rmsd of all isomers and conformers in mol + # needed for a combo score only + rmsd_iso_min: float = 0.0 + dock_iso_min: float = 0.0 + if self.isomer_filter.value == "combo": + rmsds = [ + chemrmsd(isomer, ref_mol, timeout=self.mcs_timeout.value) + for isomer in mol.molecules + ] + if len(rmsds) > 0: + rmsd_iso_min = min(rmsd.min() if rmsd is not None else 0 for rmsd in rmsds) + if len(mol.molecules) > 0: + dock_iso_min = min( + isomer.scores.min() if isomer.scores is not None else 0 + for isomer in mol.molecules + ) + + # find most suitable isomer + best_iso_score = np.inf + best_iso = None + for isomer in mol.molecules[:]: + # check if isomer has scores and correct charge + if ( + isomer.scores is not None + and (isomer.charge == charge or charge is None) + and ( + (rmsd := chemrmsd(isomer, ref_mol, timeout=self.mcs_timeout.value)) + is not None + ) + ): + # get best rmsd and docking score for all conformers + rmsd_conf_min = np.min(rmsd) + dock_conf_min = np.min(isomer.scores) + + # combine scores if conformer_combo_filter is set + if self.conformer_combo_filter.value: + conf_score = score_combine( + isomer.scores / dock_conf_min, + rmsd / rmsd_conf_min, + 100, + ) + else: + conf_score = rmsd + + # select best conformer + min_conf_idx = np.argmin(conf_score) + min_rmsd: float = rmsd[min_conf_idx] + min_dock: float = isomer.scores[min_conf_idx] + min_conf = isomer.conformers[min_conf_idx] + + # To avoid an isomer with empty conformers it is necessary + # to first add the best conformer and then to delete all the previous + isomer.clear_conformers() + isomer.add_conformer(min_conf) + # for _ in range(isomer.n_conformers - 1): + # isomer.remove_conformer(0) + isomer.scores = np.array([min_dock]) + + # check which isomer has lowest score + if self.isomer_filter.value == "dock": + score = min_dock + elif self.isomer_filter.value == "rmsd": + score = min_rmsd + elif self.isomer_filter.value == "combo": + # normalizing using best docking score and rmsd + # for all isomers and conformers in mol + score = score_combine(min_dock / dock_iso_min, min_rmsd / rmsd_iso_min, 100) + else: + assert_never() + + if score < best_iso_score: + best_iso_score = score + best_iso = isomer + + else: + # remove unsuitable isomers + if isomer.scores is None: + self.logger.info( + "For isomer %s in molecule %s no docking scores found!", + isomer, + mol, + ) + mol.remove_isomer(isomer) + + # remove all superflous isomers + for isomer in mol.molecules[:]: + if isomer != best_iso: + mol.remove_isomer(isomer) + + self.out.send(mols) + + +@pytest.fixture +def path_ref(shared_datadir: Path) -> Path: + return shared_datadir / "rmsd-filter-ref.sdf" + + +@pytest.fixture +def iso_paths(shared_datadir: Path) -> list[Path]: + return [shared_datadir / "rmsd-filter-iso1.sdf", shared_datadir / "rmsd-filter-iso2.sdf"] + + +class TestSuiteFilter: + def test_BestIsomerFilter(self, test_config: Config) -> None: + rig = TestRig(BestIsomerFilter, config=test_config) + + mols = [ + IsomerCollection([Isomer.from_smiles("C") for i in range(4)]), # 1 + IsomerCollection([Isomer.from_smiles("C") for i in range(4)]), # 2 + ] + score_sets: list[dict[str, list[float | int]]] = [ + {"A": [1, 2, 3, 4], "B": [-1, -2, -3, -4]}, + {"A": [4.5, 3.5, 2.5, 1.5], "B": [-4.5, -3.5, -2.5, -1.5]}, + ] + mol_counter = 0 + for mol, score_set in zip(mols, score_sets): + mol_counter += 1 + for key in score_set.keys(): + iso_counter = 0 + for iso, prop_val in zip(mol.molecules, score_set[key]): + iso_counter += 1 + iso.set_tag("iso_id", "-".join([str(mol_counter), str(iso_counter)])) + iso.set_tag(key, prop_val) + iso.score_tag = "B" + + result = rig.setup_run( + inputs={"inp": [mols]}, parameters={"score_tag": "A", "descending": False} + ) + res = result["out"].get() + assert res is not None + assert [len(r.molecules) == 1 for r in res] + assert res[0].molecules[0].get_tag("iso_id") == "1-4" + assert res[1].molecules[0].get_tag("A") == 4.5 + + # now test with score tag + result = rig.setup_run(inputs={"inp": [mols]}, parameters={"descending": True}) + res = result["out"].get() + assert res is not None + assert [len(r.molecules) == 1 for r in res] + assert res[0].molecules[0].get_tag("iso_id") == "1-4" + assert res[1].molecules[0].get_tag("B") == -4.5 + + def test_TagFilter(self, test_config: Config) -> None: + mols = [ + IsomerCollection.from_smiles("C"), # 1 + IsomerCollection.from_smiles("CC"), # 2 + IsomerCollection.from_smiles("CCCC"), # 3 + IsomerCollection.from_smiles("CCCCC"), # 4 + IsomerCollection.from_smiles("CCCCCC"), # 5 + IsomerCollection.from_smiles("CCCCCCC"), # 6 + IsomerCollection.from_smiles("CCCCCCCC"), # 7 + ] + tags_and_values: list[dict[str, str | int | float]] = [ + {"B": 1, "C": 1}, # missing tag A 1 + {"A": 1, "B": "foo", "C": "bar"}, # non-numeric tag B 2 + {"A": 1, "B": np.nan, "C": "bar"}, # non-numeric tag C 3 + {"A": 2, "B": 1, "C": "bar"}, # A is too high 4 + {"A": 1, "B": -1, "C": "bar"}, # B is too low 5 + {"A": 1, "B": 1, "C": "foo"}, # C is not bar 6 + {"A": 1, "B": 1, "C": "bar"}, # should pass 7 + ] + counter = 0 + for mol, tag_dict in zip(mols, tags_and_values): + counter += 1 + for iso in mol.molecules: + for tag in tag_dict.keys(): + iso.set_tag(tag, tag_dict[tag]) + iso.name = f"molecule {counter}" + + rig = TestRig(TagFilter, config=test_config) + result = rig.setup_run( + inputs={"inp": [mols]}, + parameters={ + "must_have_tags": ["A", "B"], + "min_value_tags": {"A": 1, "B": 1}, + "max_value_tags": {"A": 1, "B": 1}, + "exact_value_tags": {"C": "bar"}, + }, + ) + res = result["out"].get() + assert res is not None + assert len(res) == 1 + assert res[0].molecules[0].name == "molecule 7" + + def test_RankingFilter(self, test_config: Config) -> None: + mols = [ + IsomerCollection.from_smiles("C"), # 1 + IsomerCollection.from_smiles("CC"), # 2 + IsomerCollection.from_smiles("CCCC"), # 3 + IsomerCollection.from_smiles("CCCCC"), # 4 + IsomerCollection.from_smiles("CCCCCC"), # 5 + IsomerCollection.from_smiles("CCCCCCC"), # 6 + IsomerCollection.from_smiles("CCCCCCCC"), # 7 + ] + tags_and_values = [ + {"A": 1, "B": -1}, # 1 + {"A": 2, "B": -2}, # 2 + {"A": 3, "B": -7}, # 3 + {"A": 3, "B": -6}, # 4 + {"A": 3, "B": -5}, # 5 + {"A": 2, "B": 4}, # 6 + {"A": 0, "B": 3}, # 7 + ] + counter = 0 + for mol, tag_dict in zip(mols, tags_and_values): + counter += 1 + for iso in mol.molecules: + for tag in tag_dict.keys(): + iso.set_tag(tag, tag_dict[tag]) + iso.name = f"molecule {counter}" + rig = TestRig(RankingFilter, config=test_config) + rig = TestRig(RankingFilter, config=test_config) + result = rig.setup_run( + inputs={"inp": [mols]}, + parameters={ + "tags_to_rank": [("A", "descending"), ("B", "ascending")], + "max_output_length": 3, + }, + ) + res = result["out"].get() + assert res is not None + assert all([iso.molecules[0].get_tag("A") == 3 for iso in res]) + assert all([iso.molecules[0].get_tag("B") < -4 for iso in res]) + assert len(res) == 3 + + def test_RMSDFilter(self, path_ref: Path, iso_paths: list[Path]) -> None: + """Test RMSD_Filter""" + + iso_list = [Isomer.from_sdf(path, read_conformers=True) for path in iso_paths] + for iso in iso_list: + iso.score_tag = "energy" + + rig = TestRig(RMSDFilter) + params = { + "ref_lig": Path(path_ref), + "reference_charge_type": "ref", + "strict_target_charge": False, + } + res = rig.setup_run(parameters=params, inputs={"inp": [[IsomerCollection(iso_list)]]}) + filtered = res["out"].get() + + assert filtered is not None + assert filtered[0].molecules[0].scored + assert filtered[0].molecules[0].n_conformers == 1 + assert len(filtered[0].molecules) == 1 + + ref = Isomer.from_sdf(path_ref) + params = { + "reference_charge_type": "ref", + "strict_target_charge": True, + } + res = rig.setup_run( + parameters=params, inputs={"inp": [[IsomerCollection(iso_list)]], "inp_ref": [ref]} + ) + filtered = res["out"].get() + + assert filtered is not None + assert len(filtered[0].molecules) == 0 + + params = { + "reference_charge_type": "ref", + "strict_target_charge": True, + "isomer_filter": "rmsd", + "conformer_combo_filter": False, + } + res = rig.setup_run( + parameters=params, inputs={"inp": [[IsomerCollection(iso_list)]], "inp_ref": [ref]} + ) + filtered = res["out"].get() + + assert filtered is not None + assert len(filtered[0].molecules) == 0 + + params = { + "reference_charge_type": "ref", + "strict_target_charge": False, + "isomer_filter": "rmsd", + "conformer_combo_filter": False, + } + res = rig.setup_run( + parameters=params, inputs={"inp": [[IsomerCollection(iso_list)]], "inp_ref": [ref]} + ) + filtered = res["out"].get() + + assert filtered is not None + assert filtered[0].molecules[0].scored + assert filtered[0].molecules[0].n_conformers == 1 + assert len(filtered[0].molecules) == 1 + + params = { + "reference_charge_type": "no", + "strict_target_charge": False, + "isomer_filter": "rmsd", + "conformer_combo_filter": True, + } + res = rig.setup_run( + parameters=params, inputs={"inp": [[IsomerCollection(iso_list)]], "inp_ref": [ref]} + ) + filtered = res["out"].get() + + assert filtered is not None + assert filtered[0].molecules[0].scored + assert filtered[0].molecules[0].n_conformers == 1 + assert len(filtered[0].molecules) == 1 diff --git a/maize/steps/mai/cheminformatics/sorters.py b/maize/steps/mai/cheminformatics/sorters.py new file mode 100644 index 0000000..e506cac --- /dev/null +++ b/maize/steps/mai/cheminformatics/sorters.py @@ -0,0 +1,145 @@ +"""Nodes for sorting isomers""" + +import operator as op + +from maize.core.node import Node +from maize.core.interface import Input, MultiOutput, Parameter +from maize.utilities.chem import IsomerCollection, Isomer +from maize.utilities.chem.chem import ValidRDKitTagType +from maize.utilities.testing import TestRig +from maize.utilities.io import Config + + +class TagSorter(Node): + """ + Sorts molecules to different outputs based on tag values. + + Connect as many nodes to the output as desired, and supply an identical number + of predicates. These are simple strings including the tag name, a comparison + operator, and a value to compare against. You can also chain multiple comparisons + using ``'&'`` (and) or ``'|'`` (or). If a molecule matches the first predicate, + it will be sent to the first output, if it matches the second predicate, it will + be sent to the second, and so on. If a molecule matches multiple predicates it + will be sent to multiple outputs. + + """ + + OPS = { + ">": op.gt, + ">=": op.ge, + "<": op.lt, + "<=": op.le, + "==": op.eq, + "!=": op.ne, + "&": op.and_, + "|": op.or_, + } + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules as isomer collections""" + + out: MultiOutput[list[IsomerCollection]] = MultiOutput() + """List of molecules as isomer collections after sorting""" + + sorter: Parameter[list[str]] = Parameter(default_factory=list) + """ + Tag sorting predicate strings, specify the name of the tag together + with a boolean operator and a value. In this example, molecules will + be sorted to three outputs depending on the value of their score tag: + + .. code-block:: python + + node.sorter.set([ + "score < -9", + "score < -5 & score > -9", + "score > -5", + ]) + + Allowed operators are '>', '>=', '<', '<=', '==', '!=', + allowed conjunctions are '&' and '|'. + + """ + + @staticmethod + def _check(mol: Isomer, tag: str, op: str, val: ValidRDKitTagType) -> bool: + """Checks a molecule with a specific tag against a predicate""" + mol_value = mol.get_tag(tag) + if isinstance(mol_value, int | float): + val = float(val) # type: ignore + return bool(TagSorter.OPS[op](mol_value, val)) + + def _matcher(self, mol: Isomer, tokens: list[str]) -> bool: + """Matches a molecule against a sorting predicate string""" + match tokens: + case [tag, op, val] if mol.has_tag(tag): + return TagSorter._check(mol, tag, op, val) + case [val, op, tag] if mol.has_tag(tag): + return TagSorter._check(mol, tag, op, val) + case [tok_a, op, tok_b, conj, *rest]: + return bool( + TagSorter.OPS[conj]( + self._matcher(mol, [tok_a, op, tok_b]), self._matcher(mol, rest) + ) + ) + case _: + self.logger.warning( + "Invalid predicate '%s' for isomer '%s'", " ".join(tokens), mol.inchi + ) + return False + + def run(self) -> None: + mols = self.inp.receive() + + for line, out in zip(self.sorter.value, self.out): + outs: list[IsomerCollection] = [] + for mol in mols: + matching_isos = [iso for iso in mol.molecules if self._matcher(iso, line.split())] + if matching_isos: + outs.append(IsomerCollection(matching_isos)) + + out.send(outs) + + +class TestSuiteSorter: + def test_TagSorter(self, test_config: Config) -> None: + isos = [ + Isomer.from_smiles("C"), + Isomer.from_smiles("C"), + Isomer.from_smiles("CC"), + Isomer.from_smiles("CCC"), + ] + + isos[0].set_tag("score", -11.0) + isos[1].set_tag("score", -1.0) + isos[2].set_tag("score", -7.5) + isos[3].set_tag("score", -3.0) + mols = [ + IsomerCollection([isos[0], isos[1]]), + IsomerCollection([isos[2]]), + IsomerCollection([isos[3]]), + ] + sorter = [ + "score < -9", + "score < -5 & score > -9", + "score > -5", + ] + rig = TestRig(TagSorter, config=test_config) + result = rig.setup_run(inputs={"inp": [mols]}, parameters={"sorter": sorter}, n_outputs=3) + res = result["out"][0].get() + assert res is not None + assert len(res) == 1 + assert res[0].n_isomers == 1 + assert res[0].molecules[0].get_tag("score") == -11.0 + + res = result["out"][1].get() + assert res is not None + assert len(res) == 1 + assert res[0].n_isomers == 1 + assert res[0].molecules[0].get_tag("score") == -7.5 + + res = result["out"][2].get() + assert res is not None + assert len(res) == 2 + assert res[0].n_isomers == 1 + assert res[0].molecules[0].get_tag("score") == -1.0 + assert res[1].molecules[0].get_tag("score") == -3.0 diff --git a/maize/steps/mai/cheminformatics/taggers.py b/maize/steps/mai/cheminformatics/taggers.py new file mode 100644 index 0000000..f608c62 --- /dev/null +++ b/maize/steps/mai/cheminformatics/taggers.py @@ -0,0 +1,264 @@ +"""Nodes for tagging isomers based on molecular properties""" + +from pathlib import Path +from random import shuffle +from typing import Any, Callable, Literal, Sequence, cast + +import numpy as np +from numpy.typing import NDArray +import pytest + +from maize.core.node import Node +from maize.core.interface import Input, Output, Parameter, Flag +from maize.utilities.chem import IsomerCollection, Isomer, rmsd as chemrmsd +from maize.utilities.testing import TestRig + + +class TagIndex(Node): + """Tag each molecule with it's index in the list to allow sorting and re-merging operations""" + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules as isomer collections""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules with index tags""" + + tag: Parameter[str] = Parameter(default="idx") + """The tag to use for indexing""" + + def run(self) -> None: + mols = self.inp.receive() + for i, mol in enumerate(mols): + mol.set_tag(self.tag.value, i) + self.out.send(mols) + + +class LogTags(Node): + """Log the value of a tag for a set of molecules""" + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules""" + + tag: Parameter[str] = Parameter() + """The tag to use for logging""" + + def run(self) -> None: + mols = self.inp.receive() + for mol in mols: + val = mol.get_tag(self.tag.value, default="") + self.logger.info("Molecule '%s', %s = %s", mol.smiles, self.tag.value, val) + self.out.send(mols) + + +SortableRDKitTagType = bool | int | float | str + + +class SortByTag(Node): + """Sort a list of `IsomerCollection` based on a tag""" + + inp: Input[list[IsomerCollection]] = Input() + """Molecules to be sorted""" + + out: Output[list[IsomerCollection]] = Output() + """Molecule list output""" + + tag: Parameter[str] = Parameter(default="idx") + """The tag to use for sorting""" + + reverse: Flag = Flag(default=False) + """Whether to use reverse order""" + + def run(self) -> None: + mols = self.inp.receive() + mols.sort( + key=lambda mol: cast(SortableRDKitTagType, mol.get_tag(self.tag.value)), + reverse=self.reverse.value, + ) + self.out.send(mols) + + +class ExtractTag(Node): + """ + Extract a specific numeric tag from molecules. The output is guaranteed + to have the same length and ordering as the input molecules. + + """ + + AGG: dict[str, Callable[[Sequence[Any]], float]] = { + "min": min, + "max": max, + "mean": np.mean, + "first": lambda arr: arr[0], + "last": lambda arr: arr[-1], + } + + inp: Input[list[IsomerCollection]] = Input() + """Molecules to be sorted""" + + out: Output[NDArray[np.float32]] = Output() + """Tag output""" + + tag: Parameter[str] = Parameter() + """The tag to use for sorting""" + + agg: Parameter[Literal["min", "max", "mean", "first", "last"]] = Parameter(default="mean") + """How to aggregate values across isomers""" + + def run(self) -> None: + mols = self.inp.receive() + agg = self.AGG[self.agg.value] + key = self.tag.value + outputs: list[float] = [] + for mol in mols: + vals = [ + float(cast(SortableRDKitTagType, iso.get_tag(key))) + for iso in mol.molecules + if iso.has_tag(key) + ] + outputs.append(agg(vals) if vals else np.nan) + + self.out.send(np.array(outputs)) + + +class ExtractScores(Node): + """Extract scores from molecules""" + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules as isomer collections""" + + out: Output[NDArray[np.float32]] = Output() + """List of molecules with RMSD tags""" + + def run(self) -> None: + mols = self.inp.receive() + scores = np.array([mol.best_score for mol in mols]) + self.out.send(scores) + + +class RMSD(Node): + """Calculates RMSDs to a reference molecule""" + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules as isomer collections""" + + inp_ref: Input[Isomer] = Input(cached=True) + """Reference isomer to compute RMSD to""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules with RMSD tags""" + + def run(self) -> None: + mols = self.inp.receive() + ref = self.inp_ref.receive() + for mol in mols: + if not mol.molecules: + mol.set_tag("rmsd", np.inf) + for iso in mol.molecules: + rmsds = chemrmsd(iso, ref, timeout=5) + if rmsds is None: + continue + + iso.set_tag("rmsd", min(rmsds)) + for rmsd, conf in zip(rmsds, iso.conformers): + conf.set_tag("rmsd", rmsd) + self.out.send(mols) + + +@pytest.fixture +def tagged_mols() -> list[IsomerCollection]: + mols = [ + IsomerCollection.from_smiles("CCC"), + IsomerCollection.from_smiles("CCCC"), + ] + for i, mol in enumerate(mols): + mol.embed() + for iso in mol.molecules: + iso.set_tag("score", -i - 0.5) + iso.score_tag = "score" + return mols + + +@pytest.fixture +def indexed_mols() -> list[IsomerCollection]: + mols = [ + IsomerCollection.from_smiles("CC"), + IsomerCollection.from_smiles("CCC"), + IsomerCollection.from_smiles("CCCC"), + ] + for i, mol in enumerate(mols): + mol.embed() + for iso in mol.molecules: + iso.set_tag("idx", i) + return mols + + +@pytest.fixture +def path_ref(shared_datadir: Path) -> Path: + return shared_datadir / "rmsd-filter-ref.sdf" + + +@pytest.fixture +def iso_paths(shared_datadir: Path) -> list[Path]: + return [shared_datadir / "rmsd-filter-iso1.sdf", shared_datadir / "rmsd-filter-iso2.sdf"] + + +class TestSuiteTaggers: + def test_TagIndex(self, tagged_mols: list[IsomerCollection]) -> None: + rig = TestRig(TagIndex) + res = rig.setup_run(inputs={"inp": [tagged_mols]}) + mols = res["out"].get() + assert mols is not None + assert len(mols) == 2 + assert mols[0].molecules[0].get_tag("idx") == 0 + assert mols[1].molecules[0].get_tag("idx") == 1 + + def test_SortMolecules(self, indexed_mols: list[IsomerCollection]) -> None: + rig = TestRig(SortByTag) + shuffle(indexed_mols) + res = rig.setup_run(inputs={"inp": [indexed_mols]}) + mols = res["out"].get() + assert mols is not None + assert len(mols) == 3 + for i in range(3): + assert mols[i].molecules[0].get_tag("idx") == i + + def test_SortMolecules_reverse(self, indexed_mols: list[IsomerCollection]) -> None: + rig = TestRig(SortByTag) + shuffle(indexed_mols) + res = rig.setup_run(inputs={"inp": [indexed_mols]}, parameters={"reverse": True}) + mols = res["out"].get() + assert mols is not None + assert len(mols) == 3 + for i in range(3): + assert mols[i].molecules[0].get_tag("idx") == 2 - i + + def test_ExtractTag(self, tagged_mols: list[IsomerCollection]) -> None: + rig = TestRig(ExtractScores) + res = rig.setup_run( + inputs={"inp": [tagged_mols]}, parameters={"tag": "score", "agg": "mean"} + ) + scores = res["out"].get() + assert scores is not None + assert np.allclose(scores, [-0.5, -1.5]) + + def test_ExtractScores(self, tagged_mols: list[IsomerCollection]) -> None: + rig = TestRig(ExtractScores) + res = rig.setup_run(inputs={"inp": [tagged_mols]}) + scores = res["out"].get() + assert scores is not None + assert np.allclose(scores, [-0.5, -1.5]) + + def test_RMSD(self, path_ref: Path, iso_paths: list[Path]) -> None: + iso_list = [Isomer.from_sdf(path, read_conformers=True) for path in iso_paths] + ref = Isomer.from_sdf(path_ref) + + rig = TestRig(RMSD) + res = rig.setup_run(inputs={"inp": [[IsomerCollection(iso_list)]], "inp_ref": [ref]}) + tagged = res["out"].get() + + assert tagged is not None + assert np.allclose(tagged[0].molecules[0].get_tag("rmsd"), 3.36, 0.01) + assert np.allclose(tagged[0].molecules[1].get_tag("rmsd"), 3.75, 0.01) diff --git a/maize/steps/mai/common/__init__.py b/maize/steps/mai/common/__init__.py new file mode 100644 index 0000000..e54bf77 --- /dev/null +++ b/maize/steps/mai/common/__init__.py @@ -0,0 +1,7 @@ +""" +Common +^^^^^^ + +Common base classes for various custom nodes. Internal use only. + +""" diff --git a/maize/steps/mai/common/schrodinger.py b/maize/steps/mai/common/schrodinger.py new file mode 100644 index 0000000..04a3304 --- /dev/null +++ b/maize/steps/mai/common/schrodinger.py @@ -0,0 +1,467 @@ +"""Schrodinger Ligprep prepares 3D small molecule conformers and isomers""" + +# pylint: disable=import-outside-toplevel, import-error + +from collections.abc import Sequence +from enum import auto +import functools +import logging +from pathlib import Path +import os +import re +import shlex +from subprocess import CompletedProcess +import time + +from maize.core.node import Node +from maize.core.interface import Parameter +from maize.utilities.execution import CommandRunner, JobResourceConfig, check_returncode +from maize.utilities.utilities import StrEnum, unique_id +from maize.utilities.validation import Validator + + +SCHRODINGER_LICENSE = "SCHROD_LICENSE_FILE" + + +log = logging.getLogger("run") + + +def has_license() -> bool: + """``True`` if the system has a Schrodinger license, ``False`` otherwise.""" + return SCHRODINGER_LICENSE in os.environ + + +class TokenGuard: + """ + Schrodinger token handling. Checks the number of available tokens and waits for availability. + + Parameters + ---------- + pre + Command to run prior to running ``licadmin`` + + """ + + LICENSE_RE = re.compile( + r"Users\s+of\s+(.*):.*of\s+(\d+)\s+licenses\s+issued;.*of\s+(\d+)\s+licenses\s+in\s+use" + ) + + def __init__(self, parent: Node, pre: str | list[str]) -> None: + self.pre_execution = pre + self.parent = parent + self._tokens: dict[str, tuple[int, int]] = {} + if not has_license(): + raise EnvironmentError( + f"No valid Schrodinger license found " + f"({SCHRODINGER_LICENSE}={os.environ.get(SCHRODINGER_LICENSE)})" + ) + self.query() + + @property + def licenses(self) -> dict[str, int]: + """Provides the available software and associated number of licenses""" + return {key: val for key, (val, _) in self._tokens.items()} + + def query(self) -> None: + """Queries the license server for available tokens""" + out = CommandRunner().run("licadmin STAT", pre_execution=self.pre_execution) + + tokens = {} + for line in out.stdout.decode().splitlines(): + if match := re.match(self.LICENSE_RE, line): + name, total, used = match.groups() + tokens[name] = (int(total), int(used)) + + self._tokens.update(tokens) + + def check(self, key: str, number: int) -> bool: + """ + Checks if licenses are available for software. + + Parameters + ---------- + key + Name of the software to check + number + Number of licenses to check for + + Returns + ------- + bool + ``True`` if licenses are available or the name is + not in the available licenses, ``False`` otherwise + + """ + if key not in self._tokens: + log.warning( + "Could not find '%s' under available Schrodinger " + "licenses, tentatively proceeding without check...", + key, + ) + return True + total, used = self._tokens[key] + return (used + number) <= total + + def wait(self, key: str, number: int = 1, timeout: float | None = None) -> None: + """ + Wait for a specific number of licenses to become available. + + Parameters + ---------- + key + Name of the required software + number + Number of licenses to request + timeout + Timeout in seconds, or ``None`` to wait indefinitely + + Raises + ------ + TimeoutError + If the required number of licenses could not be found in time + + """ + if self.check(key, number): + return + + start = time.time() + while not self.parent.signal.is_set(): + if timeout is not None and (time.time() - start) > timeout: + raise TimeoutError(f"Could not request {number} tokens for '{key}'") + + time.sleep(5) + self.query() + if self.check(key, number): + break + + return + + +class _SchrodingerJobStatus(StrEnum): + COMPLETED = auto() + FAILED = auto() + LICENSE = auto() + RUNNING = auto() + WAITING = auto() + UNKNOWN = auto() + SERVER = auto() + + +_NO_SERVER = ( + "Error while dialing dial tcp", + "No running local job server could be found", + "Could not find a valid job server", + "connection refused", + "code = NotFound", + "MMJOB_ERROR", +) + + +def _query_schrodinger_job(jobid: str) -> _SchrodingerJobStatus: + """Queries the Schrodinger job server for a job""" + cmd = CommandRunner(raise_on_failure=False) + res = cmd.run_only(f"jsc info {jobid}") + for line in res.stdout.decode().splitlines(): + if line.strip().startswith("Status:"): + _, status = line.split() + if status == "Failed" and any( + token in res.stdout.decode() for token in ("exit status 16", "exit status 1") + ): + return _SchrodingerJobStatus.LICENSE + return _SchrodingerJobStatus(status.upper()) + elif any(desc in (res.stdout.decode() + res.stderr.decode()) for desc in _NO_SERVER): + return _SchrodingerJobStatus.SERVER + return _SchrodingerJobStatus.UNKNOWN + + +def _update_result_log(result: CompletedProcess[bytes], job_name: str) -> CompletedProcess[bytes]: + """Update the result with a Schrodinger logfile, if available""" + file = Path(f"{job_name}.log") + if file.exists(): + with file.open("rb") as log: + result.stdout += f"\n--- {file.as_posix()} ---\n".encode() + result.stdout += log.read() + return result + + +def _kill_associated(*string: str) -> None: + """Kills any process associated with a particular Schrodinger job ID""" + for token in string: + os.system(f"pkill -9 -f {token}") + + +def _schrodinger_pre(tempdir: bool = False) -> str: + """Returns a command to start the local job server""" + # Running in a local temp directory might actually cause more problems + if tempdir: + server_dir = Path("jsc-temp").absolute() + server_dir.mkdir(exist_ok=True) + return ( + "jsc local-server-stop && jsc local-server-dir " + f"--set {server_dir} && jsc local-server-start && sleep 2" + ) + return "jsc local-server-start" + + +class Schrodinger(Node, register=False): + FAILURES = ( + "Could not find a valid job server", + "connection refused", + "No running local job server could be found", + ) + + guard: TokenGuard + + n_jobs: Parameter[int] = Parameter(default=1) + """Number of jobs to spawn""" + + host: Parameter[str] = Parameter(default="localhost") + """Host to use for job submission""" + + def prepare(self) -> None: + super().prepare() + self.guard = TokenGuard(parent=self, pre=_schrodinger_pre()) + return + + def _download_result(self, jobid: str) -> CompletedProcess[bytes]: + """Explicitly downloads any results from a job""" + cmd = CommandRunner(raise_on_failure=False) + res = cmd.run_only(f"jsc download {jobid}") + if "no more files" in (stdout := res.stdout.decode()): + self.logger.warning("Downloader failed:\n %s", stdout) + return res + + # If you think you can simplify this code, but failed, increment this counter: + # + # failures = 2 + # + # Schrodinger tools, and especially the forced job submission, have a large number of possible + # failure modes. Here are just some I have encountered while attempting to interface with Glide: + # + # - licadmin STAT + # - No output + # - Incorrect output (underestimate of used licenses) + # - Missing license categories + # - jsc + # - unknown job id + # - no running job server + # - communication failure with job server + # - files already downloaded + # - commands (glide etc) + # - input error + # - no licenses available + # - no output generated + # - no connection: + # "transport: Error while dialing dial tcp [::1]:33369: connect: connection refused" + # - no connection: "GRPC connection error 5" + # - no job server: "No running local job server could be found" + # - segfault: "fatal error: unexpected signal during runtime execution [signal SIGSEGV: + # segmentation violation code=0x80 addr=0x0 pc=0x45ee60]" + # - no job server: "Error launching job: getJobRecord: Could not find a valid job server for + # job d8426f52-77ec-11ee-8852-7cd30ac60bc4 among the following addresses:" + # + # Not all of these failures are explicitly accounted for, + # instead certain modes are grouped and handled together. + def _run_schrodinger_job( + self, + command: str | list[str], + working_dir: Path | None = None, + verbose: bool = False, + raise_on_failure: bool = True, + name: str | None = None, + validators: Sequence[Validator] | None = None, + max_fail: int = -1, + _n_failures: int = 0, + ) -> CompletedProcess[bytes]: + """ + Run a Schrodinger command. + + Schrodinger commands are special because they require communication + with a job server that may be unreliable in some circumstances. We + submit a command, get its ID, and then attempt to query the job server. + + Parameters + ---------- + command + Command to run as a single string, or a list of strings + working_dir + Optional working directory + verbose + If ``True`` will also log any STDOUT or STDERR output + raise_on_failure + Whether to raise an exception on failure, or whether to just return `False`. + name + Name of the job, will also determine the names of the output files + validators + One or more `Validator` instances that will + be called on the result of the command. + max_fail + Maximum number of job running failures, if ``-1`` will try infinitely often + + Returns + ------- + subprocess.CompletedProcess[bytes] + Result of the execution, including STDOUT and STDERR + + Raises + ------ + ProcessError + If the returncode was not zero + + """ + if max_fail >= 0 and _n_failures >= max_fail: + return CompletedProcess(args=command, returncode=1) + + _restart = functools.partial( + lambda n_fail: self._run_schrodinger_job( + command, + working_dir=working_dir, + verbose=verbose, + raise_on_failure=raise_on_failure, + name=name, + validators=validators, + max_fail=max_fail, + _n_failures=n_fail, + ) + ) + + # Provide a unique name to avoid overwrite prompts and allow easier concatenation of output + if isinstance(command, str): + command_fmt = shlex.split(command) + name = name or unique_id(12) + command_fmt.extend(["-JOBNAME", name]) + + # Submit job and get ID + self.logger.debug("Running Schrodinger job '%s'", " ".join(command_fmt)) + cmd = CommandRunner(raise_on_failure=False, working_dir=working_dir, validators=validators) + result = cmd.run_only(command_fmt, verbose=verbose, pre_execution=_schrodinger_pre()) + + # Some kind of error with the job server (e.g. GRPC + # connection error 5, hard to track down and reproduce...) + if result.returncode != 0 and any(fail in result.stdout.decode() for fail in _NO_SERVER): + self.logger.warning( + "Job server communication failure, trying again\n %s", result.stdout.decode() + ) + time.sleep(5) + return _restart(n_fail=_n_failures + 1) + + # Other error in command or input file + elif result.returncode != 0: + self.logger.debug("Other failure, returncode %s", result.returncode) + check_returncode(result, raise_on_failure=raise_on_failure, logger=self.logger) + return result + + else: + self.logger.debug("It werkzz, now monitoring...") + + # Submission success, get the ID and monitor progression + n_fails = 0 + _, jobid = result.stdout.decode().split() + while not self.signal.is_set(): + time.sleep(2) + match _query_schrodinger_job(jobid): + # Job done + case _SchrodingerJobStatus.COMPLETED | _SchrodingerJobStatus.FAILED: + self.logger.debug("Job done, returncode: %s", result.returncode) + self._download_result(jobid) + result = _update_result_log(result, job_name=name) + if result.returncode != 0: + self.logger.warning( + "Schrodinger job failed, run 'jsc postmortem %s' for more information", + jobid, + ) + check_returncode(result, raise_on_failure=raise_on_failure, logger=self.logger) + cmd.validate(result) + return result + + # Still running or waiting for licenses + case _SchrodingerJobStatus.RUNNING | _SchrodingerJobStatus.WAITING: + self.logger.debug("Running or waiting for licenses...") + continue + + # Timed out due to not enough licenses + case _SchrodingerJobStatus.LICENSE: + self.logger.debug("Timed out due to licenses, retrying...") + return _restart(n_fail=_n_failures + 1) + + # Job server died or never started properly + case _SchrodingerJobStatus.SERVER: + self.logger.warning("Job server communication failure, restarting server") + res = cmd.run_only(_schrodinger_pre()) + + # Job server restart failed, just resubmit whole job (and try to kill zombies) + if res.returncode != 0 or _query_schrodinger_job(jobid) in ( + _SchrodingerJobStatus.SERVER, + _SchrodingerJobStatus.UNKNOWN, + ): + self.logger.warning("Restarting job server unsuccessful, resubmitting job") + _kill_associated(jobid, name) + return _restart(n_fail=_n_failures + 1) + + # Hopefully temporary communication failure + case _SchrodingerJobStatus.UNKNOWN: + # After 5 comms failures we assume something went wrong and resubmit the job + if n_fails == 5: + self.logger.warning("Multiple unknown errors querying job, resubmitting") + _kill_associated(jobid, name) + return _restart(n_fail=_n_failures + 1) + + if n_fails == 0: + self.logger.warning("Unknown job querying error") + + n_fails += 1 + continue + + return result + + # Always make sure we're running the preliminary commands + def run_command( + self, + command: str | list[str], + working_dir: Path | None = None, + validators: Sequence[Validator] | None = None, + verbose: bool = False, + raise_on_failure: bool = True, + command_input: str | None = None, + pre_execution: str | list[str] | None = None, + batch_options: JobResourceConfig | None = None, + prefer_batch: bool = False, + timeout: float | None = None, + cuda_mps: bool = False, + ) -> CompletedProcess[bytes]: + pre_exec = _schrodinger_pre() + if pre_execution is not None: + if isinstance(pre_execution, str): + pre_execution = shlex.split(pre_execution) + pre_execution.extend(["&&", *shlex.split(pre_exec)]) + else: + pre_execution = shlex.split(pre_exec) + + # While we will generally use a token guard with Schrodinger tools, + # there are rare situations where we might expect to have licenses + # available, but because of a short lag (< 5s) another user might + # have claimed them in this short window. In this case, Schrodinger + # will wait for 30s three times to acquire the tokens and if not + # successful, fail with exit code 16. In this situation we retry the + # command, otherwise this is handled like any other use of run_command. + while not self.signal.is_set(): + ret = super().run_command( + command=command, + working_dir=working_dir, + validators=validators, + verbose=verbose, + raise_on_failure=False, + command_input=command_input, + pre_execution=pre_execution, + batch_options=batch_options, + prefer_batch=prefer_batch, + timeout=timeout, + cuda_mps=cuda_mps, + ) + if ret.returncode != 16: + check_returncode(ret, raise_on_failure=raise_on_failure, logger=self.logger) + return ret + self.logger.warning("Command failed due to unavailable tokens, trying again...") + + # This is a fallback incase we exit the workflow while waiting for licenses + return CompletedProcess(command, returncode=1) diff --git a/maize/steps/mai/conftest.py b/maize/steps/mai/conftest.py new file mode 100644 index 0000000..f8953a6 --- /dev/null +++ b/maize/steps/mai/conftest.py @@ -0,0 +1,55 @@ +"""Pytest fixtures""" + +from pathlib import Path +from typing import Any +import pytest + +from maize.utilities.io import Config + + +def pytest_addoption(parser: Any) -> None: + parser.addini( + "config", + help="maize configuration for test suite", + type="paths", + default=[Path("test-config.toml")], + ) + + +@pytest.fixture +def temp_working_dir(tmp_path: Path, monkeypatch: Any) -> None: + monkeypatch.chdir(tmp_path) + + +@pytest.fixture +def default_config() -> Config: + return Config() + + +@pytest.fixture +def test_config(request: Any) -> Config: + config = Config() + file = request.config.getini("config")[0] + print(Path().absolute().as_posix()) + config.update(file) + return config + + +@pytest.fixture(autouse=True) +def skip_by_config(request: Any, test_config: Config) -> None: + if request.node.get_closest_marker("needs_node"): + if ( + name := request.node.get_closest_marker("needs_node").args[0].lower() + ) not in test_config.nodes: + pytest.skip(f"Skipped due to missing '{name}' config entry") + + +@pytest.fixture +def example_smiles() -> list[str]: + return [ + "Nc1ncnc(c12)n(CCCC#C)c(n2)Cc3cc(OC)c(OC)c(c3Cl)OC", + "Nc1nc(F)nc(c12)n(CCCC#C)c(n2)Cc3cc(OC)c(OC)c(c3Cl)OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OC)cc3", + "CC(C)NCCCn(c(c12)nc(F)nc2N)c(n1)Cc(c3)c(I)cc(c34)OCO4", + "O1COc(c12)cc(Br)c(c2)Cc(nc(n34)c(N)ncc3)c4NCc5ccccc5", + ] diff --git a/maize/steps/mai/docking/__init__.py b/maize/steps/mai/docking/__init__.py new file mode 100644 index 0000000..b682874 --- /dev/null +++ b/maize/steps/mai/docking/__init__.py @@ -0,0 +1,39 @@ +""" +Docking +^^^^^^^ + +Steps performing some form of docking, starting from a +:class:`~maize.utilities.chem.Isomer` instance. + +""" + +from .adv import ( + Vina, + VinaFlex, + AutoDockGPU, + VinaGPU, + QuickVinaGPU, + PrepareGrid, + VinaScore, + PreparePDBQT, +) +from ..cheminformatics import RMSDFilter +from .rocs import ROCS +from .glide import Glide +from .glide_grid_generation import GlideGridGenerator + + +__all__ = [ + "Glide", + "GlideGridGenerator", + "Vina", + "VinaFlex", + "VinaGPU", + "QuickVinaGPU", + "AutoDockGPU", + "VinaScore", + "PrepareGrid", + "PreparePDBQT", + "ROCS", + "RMSDFilter", +] diff --git a/maize/steps/mai/docking/adv.py b/maize/steps/mai/docking/adv.py new file mode 100644 index 0000000..20fcd7b --- /dev/null +++ b/maize/steps/mai/docking/adv.py @@ -0,0 +1,1693 @@ +"""Autodock Vina implementation""" + +# pylint: disable=import-outside-toplevel, import-error + +from dataclasses import asdict, dataclass +from functools import reduce +import itertools +import json +import logging +from pathlib import Path +import re +import shutil +import tarfile +from typing import Annotated, Any, Literal, Optional, cast +from typing_extensions import Self +import xml.etree.ElementTree as ET + +import numpy as np +from numpy.typing import NDArray +from rdkit import Chem +import pytest + +from maize.core.node import Node +from maize.core.interface import Parameter, Flag, FileParameter, Suffix, Input, Output +from maize.utilities.chem import Isomer, IsomerCollection, smarts_index +from maize.utilities.chem.chem import ChemistryException +from maize.utilities.testing import TestRig +from maize.utilities.validation import SuccessValidator, FileValidator +from maize.utilities.resources import cpu_count +from maize.utilities.utilities import split_multi +from maize.utilities.io import Config + +AD_HIGH_ENERGY = 1000 +SCORE_ONLY_RESULT_REGEX = re.compile(r"\s*Estimated Free Energy of Binding\s*\:\s+(-?\d+\.\d+)\s*") + + +log = logging.getLogger("run") + + +def _adv_score_parser_meeko(props: dict[str, str]) -> float: + """Parse scores from Vina output.""" + log.debug("Parsing SDF properties '%s'", props) + value = float(json.loads(props.get("meeko", ""))["free_energy"]) + log.debug("Parsed value '%s' from properties", value) + return value + + +PDB_FORMAT = ( + "{:4s} {:5d} {:4s}{:1s}{:3s} {:1s}{:>4d}{:1s} " + "{:8.3f}{:8.3f}{:8.3f}{:6.2f}{:6.2f} {:4s}{:2s}{:2s}\n" +) + + +def _pdbqt2pdb( + pdbqt: Annotated[Path, Suffix("pdbqt")], docked: Annotated[Path, Suffix("pdbqt")] +) -> Annotated[Path, Suffix("pdb")]: + """Converts PDBQT output to PDB, using flexible receptor information""" + from meeko import PDBQTReceptor + + rigid = PDBQTReceptor(pdbqt.as_posix()).atoms() + flex = PDBQTReceptor(docked.as_posix()).atoms() + inds = flex["serial"] + + # The output contains all concatenated poses, easiest way + # to distinguish them is on a reset of the index ("serial") + split_inds = np.array([i + 1 for i, (a, b) in enumerate(itertools.pairwise(inds)) if a > b]) + chunks = np.split(flex, split_inds) + + with docked.with_suffix(".pdb").open("w") as pdb: + # The odd chunks are the ligand (which is already handled separately + # and can be ignored), and the even ones are the protein conformations + for i, chunk in enumerate(chunks[1::2]): + chunk["serial"] += rigid["serial"].max() + full = np.concatenate((rigid, chunk)) + + pdb.write(f"MODEL {i + 1:2d}\n") + for line in full: + pdb.write( + PDB_FORMAT.format( + "ATOM", + line["serial"], + line["name"], + " ", + line["resname"], + line["chain"], + line["resid"], + "", + line["xyz"][0], + line["xyz"][1], + line["xyz"][2], + line["partial_charges"], + 0.0, + "", + line["atom_type"], + "", + ) + ) + pdb.write("TER\n") + pdb.write("ENDMDL\n") + return docked.with_suffix(".pdb") + + +def _adgpu_score_parser( + file: Annotated[Path, Suffix("xml")], log: Optional["logging.Logger"] = None +) -> dict[int, dict[str, float | int]]: + """Parse scores from an AutoDockGPU XML output file""" + if not file.exists(): + raise FileNotFoundError(f"XML file at '{file.as_posix()}' does not exist") + + tree = ET.parse(file) + if (res_section := tree.find("result")) is None or ( + rmsd_section := res_section.find("rmsd_table") + ) is None: + raise KeyError(f"XML file at '{file.as_posix()}' is malformed or empty") + + results = {} + for res in rmsd_section: + if log is not None: + log.debug( + "Parsing run '%s' with energy '%s'", + res.attrib["run"], + res.attrib["binding_energy"], + ) + results[int(res.attrib["run"])] = { + "energy": float(res.attrib["binding_energy"]), + "cluster_rmsd": float(res.attrib["cluster_rmsd"]), + "rmsd": float(res.attrib["reference_rmsd"]), + "cluster": int(res.attrib["rank"]), + } + + return results + + +def _list_of_dicts2dict_of_lists(data: list[dict[str, Any]]) -> dict[str, list[Any]]: + """Convert from a list of dictionaries to a dictionary of lists""" + return {k: [dic[k] for dic in data] for k in data[0]} + + +@dataclass +class ADGrid: + header: dict[str, Path] + grid_spacing: float + n_points: NDArray[np.int32] + n_points_orig: NDArray[np.int32] + center: NDArray[np.float32] + grid: NDArray[np.float32] + coords: NDArray[np.float32] + + @classmethod + def from_file(cls, file: Path) -> Self: + """ + Create an AutoDock atom type grid object from a file + + Parameters + ---------- + file + Path to the AutoDock grid file + + """ + header: dict[str, Path] = {} + flat_coords: list[float] = [] + with file.open("r") as inp: + for line in inp.readlines(): + match line.split(): + case ["SPACING", x]: + grid_spacing = float(x) + case [name, data_file]: + header[name] = Path(data_file) + case ["NELEMENTS", nx, ny, nz]: + n_points_orig = np.array([int(nx), int(ny), int(nz)]) + n_points = n_points_orig + (n_points_orig + 1) % 2 + case ["CENTER", cx, cy, cz]: + center = np.array([float(cx), float(cy), float(cz)]) + case x: + flat_coords.append(float(x[0])) + + mini = center - (n_points / 2) * grid_spacing + x, y, z = [np.arange(n_points[i]) * grid_spacing + mini[i] for i in range(3)] + + # Match the indexing scheme used by AD4 + grid = np.array(flat_coords).reshape(*n_points[::-1]).T + coord_grid = np.array(np.meshgrid(z, y, x, indexing="ij")).T + + return cls( + header=header, + grid_spacing=grid_spacing, + n_points=n_points, + n_points_orig=n_points_orig, + center=center, + grid=grid, + coords=coord_grid, + ) + + def add_bias( + self, point: tuple[float, float, float], radius: float = 1.2, slope: float = 1e2 + ) -> None: + """ + Add an energetic bias to the docking grid + + Parameters + ---------- + point + Coordinates at which to add the restraint + radius + Spherical radius around the restraint point + slope + Restraint intensity modulation outside of the radius + + """ + dist = np.sqrt(((self.coords - np.array(point)[::-1]) ** 2).sum(axis=-1)) + self.grid[dist > radius] = dist[dist > radius] * slope + + def to_file(self, out_file: Path) -> None: + """ + Write the grid out to a file + + Parameters + ---------- + out_file + Output file path + + """ + with out_file.open("w") as out: + out.writelines([f"{key} {path.as_posix()}\n" for key, path in self.header.items()]) + out.write(f"SPACING {self.grid_spacing:4.3f}\n") + out.write(f"NELEMENTS {' '.join(str(x) for x in self.n_points_orig)}\n") + out.write(f"CENTER {' '.join(str(x) for x in self.center)}\n") + out.writelines([f"{val:4.3f}\n" for val in self.grid.T.flatten()]) + + +MeekoAtomParamType = dict[Literal["smarts", "atype", "IDX", "comment"], str | list[int]] + + +@dataclass +class AtomicConstraint: + """ + A constraint allowing anchored docking. + + Parameters + ---------- + smarts + SMARTS pattern to match in the molecule to dock + index + Which atom to constrain in the SMARTS pattern + location + Coordinates of the constraint, if not given will use + the location of a matching atom in the reference ligand + comment + An optional comment on the nature of the constraint + radius + Radius around the constraint location, larger values are more permissive + slope + Restraint intensity outside of the spherical space around the constraint location + + """ + + smarts: str + index: int = 0 + location: tuple[float, float, float] | None = None + comment: str | None = None + radius: float = 1.2 + slope: float = 100.0 + counter: int = 0 + _type_spec_abc = "XYZUVWRST" + + _SMARTS_ATOM_MAP = { + "[#5]": "B", + "[#7]": "N", + "[#8]": "O", + "[#9]": "F", + "[#15]": "P", + "[#16]": "S", + "[#17]": "Cl", + "[#20]": "Ca", + "[#35]": "Br", + "[#53]": "I", + } + + @property + def atom_type(self) -> str: + """The atom type of the SMARTS pattern""" + return smarts_index(self.smarts, self.index) + self._type_spec_abc[self.counter] + + @property + def ad_atom_type(self) -> str: + """The AutoDock atom type""" + # This is the convenient SMARTS->Type association data + from meeko.atomtyper import AtomTyper + + params = json.loads(AtomTyper.defaults_json) + ad_atom_map = [ + { + "smarts": self._SMARTS_ATOM_MAP.get(entry["smarts"], entry["smarts"]), + "atype": entry["atype"], + } + for entry in params["ATOM_PARAMS"]["alkyl glue"] + ] + params["ATOM_PARAMS"]["alkyl glue"] + + ad_atom_type: str | None = None + query = Chem.MolFromSmarts(self.smarts) + for entry in ad_atom_map: + atype_query = Chem.MolFromSmarts(entry["smarts"]) + + # Because we're matching a SMARTS with a SMARTS, this can fail for + # various reasons (probably because we're not matching a real molecule) + try: + # query-query matches are important, otherwise + # SMARTS specifying multiple substructures won't match + matched = [ + *query.GetSubstructMatch(atype_query, useQueryQueryMatches=True), + *query.GetSubstructMatch(atype_query), + ] + except RuntimeError: + continue + + if matched and self.index in matched: + ad_atom_type = entry["atype"] + + if ad_atom_type is None: + raise ChemistryException(f"No valid AD atom type found for '{self.smarts}'") + return ad_atom_type + + def inc_atom_type(self) -> None: + """Increment the atom type number""" + self.counter += 1 + + def to_meeko(self) -> MeekoAtomParamType: + """Create a parameter entry for Meeko""" + data: MeekoAtomParamType = { + "smarts": self.smarts, + "atype": self.atom_type, + "IDX": [self.index + 1], + } + if self.comment is not None: + data["comment"] = self.comment + return data + + +def _update_map(file: Path, atom_type: str) -> None: + """Update the main AD map with a new atom type""" + + with file.open("r") as inp: + header = [] + variables = [] + labels = [] + coords = [] + other = {} + for line in inp.readlines(): + tokens = split_multi(line, " \t=") + no_comments: list[str] = [] + for token in tokens: + if token == "#": + break + no_comments.append(token) + + match no_comments: + case ["variable", idx, "file", map_file, "filetype", filetype, "skip", skip]: + variables.append((int(idx), map_file, filetype, int(skip))) + case ["label", val]: + labels.append(val) + case ["coord", idx, "file", map_file, "filetype", filetype, "offset", offset]: + coords.append((int(idx), map_file, filetype, int(offset))) + + # For some bizarre reason, certain comments are required in maps.fld files + case [comment_key, *vals] if comment_key.startswith("#"): + header.append((comment_key.strip(), *(v.strip() for v in vals))) + case [key, val, *_]: + other[key] = val + + # Add our custom atom type files, not sure if it has to be the 3rd-to-last + # position in both lists, but the reference implementation does this + base_name = file.stem.rstrip(file.suffixes[0]) + labels.insert(-2, f"{atom_type}-affinity") + prev_idx = variables[-3][0] + variables.insert(-2, (prev_idx + 1, f"{base_name}.{atom_type}.map", "ascii", 6)) + for i, var in enumerate(variables[-2:]): + variables[prev_idx + i + 1] = (var[0] + 1, *var[1:]) + + with file.open("w") as out: + out.writelines(f"{key} {' '.join(vals)}\n" for key, *vals in header) + out.writelines(f"{key}={val}\n" for key, val in other.items()) + out.writelines( + f"coord {idx} file={file} filetype={ft} offset={os}\n" for idx, file, ft, os in coords + ) + out.writelines(f"label={val}\n" for val in labels) + out.writelines( + f"variable {idx} file={file} filetype={ft} skip={skip}\n" + for idx, file, ft, skip in variables + ) + + +# Helper functions using meeko to convert to PDBQT... +def _mol2pdbqt( + file: Path, isomer: "Isomer", constraints: list[AtomicConstraint] | None = None +) -> None: + """Converts an isomer to a PDBQT file using meeko""" + from meeko import MoleculePreparation + + if constraints: + from meeko.atomtyper import AtomTyper + + param = json.loads(AtomTyper.defaults_json) + param["ATOM_PARAMS"]["maize"] = [cons.to_meeko() for cons in constraints] + preparator = MoleculePreparation(atom_type_smarts=param) + else: + preparator = MoleculePreparation() + + preparator.prepare(isomer._molecule) + preparator.write_pdbqt_file(file) + + +# ...and from DLG (a kind of PDBQT file) to SDF +def _adv2sdf(inp_file: Path, sdf: Path) -> None: + """Converts an AD DLG file to SDF using meeko""" + from meeko import PDBQTMolecule, RDKitMolCreate + + with inp_file.open() as inp: + mol = PDBQTMolecule(inp.read(), is_dlg=inp_file.suffix == ".dlg", skip_typing=True) + with sdf.open("w") as sdfout: + out, failures = RDKitMolCreate.write_sd_string(mol) + sdfout.write(out) + if len(failures) > 0: + raise IOError(f"Meeko failed to write file '{sdf.as_posix()}'") + + +class PreparePDBQT(Node): + """Prepares a receptor for docking with Vina.""" + + required_callables = ["prepare_receptor"] + """ + Requires various scripts and tools: + + prepare_receptor + Included in ``AutoDockTools``. + + """ + _RepairType = Literal["bonds_hydrogens", "bonds", "hydrogens", "checkhydrogens", "None"] + _CleanupType = Literal["nphs", "lps", "waters", "nonstdres", "deleteAltB"] + + inp: Input[Annotated[Path, Suffix(".pdb")]] = Input() + """Receptor structure without ligand""" + + out: Output[Annotated[Path, Suffix(".pdbqt")]] = Output() + """Tar archive of all grid files""" + + repairs: Parameter[_RepairType] = Parameter(default="None") + """Types of repairs to be done to the PDB file""" + + preserve_charges: Flag = Flag(default=False) + """Whether to preserve existing charges instead of adding Gasteiger charges""" + + cleanup_protein: Parameter[list[_CleanupType]] = Parameter( + default_factory=lambda: ["nphs", "lps", "waters", "nonstdres"] + ) + """Cleanup options""" + + remove_nonstd: Flag = Flag(default=False) + """Remove non-standard residues""" + + def run(self) -> None: + structure = self.inp.receive() + + receptor_pdbqt = Path("rec.pdbqt") + command = ( + f"{self.runnable['prepare_receptor']} " + f"-A '{self.repairs.value}' " + f"-U '{'_'.join(self.cleanup_protein.value)}' " + f"-r {structure.as_posix()} " + f"-o {receptor_pdbqt.as_posix()} " + ) + if self.preserve_charges.value: + command += "-C " + if self.remove_nonstd.value: + command += "-e " + + self.run_command(command, validators=[FileValidator(receptor_pdbqt)], verbose=True) + self.out.send(receptor_pdbqt) + + +class PrepareGrid(Node): + """Prepares a receptor for docking with AutoDock4.""" + + required_callables = ["prepare_receptor", "write_gpf", "autogrid"] + """ + Requires various scripts and tools: + + write_gpf + Script to create GPF output with all possible atomtypes, + `from here `_. + + prepare_receptor + Included in ``AutoDockTools``. + + autogrid + Included in the normal CPU-only version of AutoDock + + """ + + required_packages = ["meeko"] + """Requires a custom environment with ``meeko`` installed""" + + inp_structure: Input[Annotated[Path, Suffix(".pdb", ".pdbqt")]] = Input() + """Receptor structure without ligand""" + + inp_ligand: Input[Isomer] = Input(optional=True) + """Reference ligand structure, if not provided requires `search_center` to be set""" + + out: Output[Annotated[Path, Suffix("tar")]] = Output() + """Tar archive of all grid files""" + + search_center: Parameter[tuple[float, float, float]] = Parameter( + default=(np.nan, np.nan, np.nan) + ) + """Center of the search space for docking, required if `inp_ligand` is not given""" + + search_range: Parameter[tuple[float, float, float]] = Parameter(default=(15.0, 15.0, 15.0)) + """Range of the search space for docking""" + + constraints: Parameter[list[AtomicConstraint]] = Parameter(default_factory=list) + """ + List of atomic position constraints to add to the grid. For the general idea, see the + `anchored docking tutorial `_. + + """ + + def run(self) -> None: + structure = self.inp_structure.receive() + + # Create receptor PDBQT (if needed) + receptor_pdbqt = Path("rec.pdbqt") + if structure.suffix == ".pdbqt": + shutil.move(structure, receptor_pdbqt) + else: + self.logger.info("Preparing receptor '%s'", structure.name) + self.run_command( + f"{self.runnable['prepare_receptor']} " + f"-r {structure.as_posix()} " + f"-o {receptor_pdbqt.as_posix()}", + validators=[FileValidator(receptor_pdbqt)], + ) + + constraints = self.constraints.value + + # Create temporary ligand PDBQT + if self.inp_ligand.ready(): + lig = self.inp_ligand.receive() + self.logger.info("Using reference ligand '%s'", lig.to_smiles(remove_h=True)) + + # Update the constraint with reference locations if needed + for constraint in constraints: + if constraint.location is None: + matches = lig.find_match(constraint.smarts) + + # Multiple matches will cause problems during docking later, as one + # atom would have to be in multiple locations at the same time... + if len(matches) != 1: + raise ChemistryException( + f"The specified constraint with SMARTS '{constraint.smarts}' does not" + f" have exactly one match for ligand '{lig.to_smiles(remove_h=True)}'" + ) + + # We should only have one match, and we use the user-provided + # index in the SMARTS to pick the correct atom, followed by + # indexing in to the first conformer to get its position + index_entry = matches[0][constraint.index] + constraint.location = cast( + tuple[float, float, float], tuple(lig.coordinates[0][index_entry]) + ) + self.logger.info( + "Placing constraint for '%s' at %s based on reference", + constraint.smarts, + constraint.location, + ) + + lig_pdbqt = Path("lig.pdbqt") + _mol2pdbqt(lig_pdbqt, lig) + command = ( + f"{self.runnable['write_gpf']} " + f"-p {max(self.search_range.value):5.3f} " + f"-l {lig_pdbqt.as_posix()} " + f"{receptor_pdbqt.as_posix()}" + ) + else: + assert all(np.isfinite(c) for c in self.search_center.value) + box_config = Path("box.txt") + with box_config.open("w") as conf: + for axis, coord, size in zip( + ("x", "y", "z"), self.search_center.value, self.search_range.value + ): + conf.write(f"center_{axis} = {coord:5.3f}\n") + conf.write(f"size_{axis} = {size:5.3f}\n") + command = ( + f"{self.runnable['write_gpf']} " + f"-b {box_config.as_posix()} " + f"{receptor_pdbqt.as_posix()}" + ) + + # Create GPF, includes search geometry and index of needed maps + gpf = receptor_pdbqt.with_suffix(".gpf") + self.run_command(command, validators=[FileValidator(gpf)]) + + # Create maps + self.logger.info("Building all maps") + glg = gpf.with_suffix(".glg") + fld = glg.with_suffix(".maps.fld") + self.run_command( + f"{self.runnable['autogrid']} -p {gpf.as_posix()} -l {glg.as_posix()}", + validators=[FileValidator(glg), FileValidator(fld)], + ) + + # Add constraint maps + for constraint in constraints: + if constraint.location is None: + raise ChemistryException( + f"Constraint '{constraint.smarts}' does not have a " + "location, and no reference ligand was provided" + ) + + base_file = next(Path().glob(f"*.{constraint.ad_atom_type}.map")) + self.logger.info( + "Using '%s' as a basis for constraint on '%s'", base_file, constraint.smarts + ) + grid = ADGrid.from_file(base_file) + grid.add_bias(constraint.location, radius=constraint.radius, slope=constraint.slope) + + # Make sure we're not overwriting constraint maps, we can + # have multiple ones for the same element, e.g. NX0, NX1, ... + new_file = Path(f"rec.{constraint.atom_type}.map") + while new_file.exists(): + constraint.inc_atom_type() + new_file = Path(f"rec.{constraint.atom_type}.map") + + grid.to_file(new_file) + _update_map(fld, constraint.atom_type) + self.logger.info( + "Created new map '%s' for constraint '%s'", new_file, constraint.smarts + ) + + cons_file = Path("constraints.json") + if constraints: + with cons_file.open("w") as out: + json.dump([asdict(con) for con in constraints], out) + + # Wrap it all up + tar = Path("grid.tar") + with tarfile.open(tar, "w") as archive: + for file in Path().glob("*.map"): + archive.add(file) + for file in (receptor_pdbqt, gpf, glg, fld): + archive.add(file) + if cons_file.exists(): + archive.add(cons_file) + self.out.send(tar) + + +class AutoDockGPU(Node): + """ + Runs AutoDock on the GPU [#santos2021]_. + + Notes + ----- + Clone the repo from `here `_, + load modules for the compiler and CUDA, set ``GPU_INCLUDE_PATH`` and + ``GPU_LIBRARY_PATH``, and run ``make DEVICE=CUDA``. This also requires + `meeko `_ to convert to and from pdbqt + files, specify `mk_prepare` and `mk_export`. + + If you get very high docking scores this often means that the ligand is outside + of the grid. This can be due to a map that is too small (increase ``search_range``) + or a misplaced box that is hard to access (modify ``search_center``). + + References + ---------- + .. [#santos2021] Santos-Martins, D. et al. Accelerating AutoDock4 with GPUs + and Gradient-Based Local Search. J. Chem. Theory Comput. 17, 1060-1073 (2021). + + """ + + required_callables = ["autodock_gpu"] + """Requires the ``autodock_gpu`` executable""" + + required_packages = ["meeko"] + """Requires a custom environment with ``meeko==0.4`` installed""" + + inp: Input[list[IsomerCollection]] = Input() + """ + List of molecules to dock, each molecule can have multiple isomers, + these will be docked separately. + + """ + + inp_grid: Input[Annotated[Path, Suffix("tar")]] = Input(cached=True, optional=True) + """The protein grid file, all internally referenced files must be available""" + + out: Output[list[IsomerCollection]] = Output(optional=True) + """ + Docked molecules with conformations and scores attached. Also + include per-conformer clustering information performed by + AutoDock, use the keys 'rmsd', 'cluster_rmsd', 'cluster' to access. + + """ + + out_scores: Output[NDArray[np.float32]] = Output() + """Docking scores, the best for each docked IsomerCollection""" + + grid_file: FileParameter[Annotated[Path, Suffix("fld")]] = FileParameter(optional=True) + """The protein grid file, all internally referenced files must be available""" + + ref_ligand: Parameter[Isomer] = Parameter(optional=True) + """Optional reference ligand for RMSD analysis""" + + seed: Parameter[int] = Parameter(default=42) + """The default seed""" + + heuristics: Parameter[int] = Parameter(default=1) + """Number of evaluations for ligand-based automatic search""" + + heurmax: Parameter[int] = Parameter(default=12000000) + """Heuristics evaluation limit""" + + nrun: Parameter[int] = Parameter(default=20) + """LGA runs""" + + population_size: Parameter[int] = Parameter(default=150) + """LGA population size""" + + lsit: Parameter[int] = Parameter(default=300) + """Local search iterations""" + + derivtypes: Parameter[dict[str, str]] = Parameter(default_factory=dict) + """Atomtype mappings to add to ``derivtype``, e.g. NA->N""" + + strict: Flag = Flag(default=False) + """When set, raises an exception if docking a molecule failed, otherwise logs a warning""" + + scores_only: Flag = Flag(default=False) + """If ``True``, will only return the scores and no conformers""" + + constraints: Flag = Flag(default=True) + """Use constraints if they are included in the grid""" + + def run(self) -> None: + mols = self.inp.receive() + + # Molecule inputs + inputs = Path("inputs") + inputs.mkdir() + + constraints = [] + + # Grid + if self.inp_grid.is_set and (tar := self.inp_grid.receive_optional()) is not None: + grid = Path("grid") + grid.mkdir() + with tarfile.open(tar, "r") as archive: + archive.extractall(grid) + grid_file = next(grid.glob("*.maps.fld")) + cons_file = grid / "constraints.json" + if cons_file.exists(): + with cons_file.open("r") as con: + constraints = [AtomicConstraint(**data) for data in json.load(con)] + else: + grid_file = self.grid_file.filepath + + # Convert all ligands to pdbqt and collect + # their paths and names in a batch file + batch_file = Path("batch.txt") + with batch_file.open("w") as file: + file.write(f"{grid_file.as_posix()}\n") + for mol in mols: + for isomer in mol.molecules: + # Each constraint should have a maximum of one match, as multiple matches + # will not be able to satisfy the grid placement. No matches will cause the + # special constraint atomtype to have no effect. + if ( + any(len(isomer.find_match(con.smarts)) > 1 for con in constraints) + and self.constraints.value + ): + self.logger.warning( + "Isomer '%s' ('%s') does not match constraints '%s'", + isomer.inchi, + isomer.to_smiles(remove_h=True), + [con.smarts for con in constraints], + ) + continue + + # Tools like REINVENT rely on getting the same number of scores out + # as molecules, so we can't filter out failed embeddings earlier... + if isomer.n_conformers == 0: + self.logger.warning( + "No embedding for '%s' ('%s'), skipping...", + isomer.inchi, + isomer.to_smiles(remove_h=True), + ) + continue + + ligand = inputs / f"{isomer.inchi}.pdbqt" + + # Create pdbqt input + _mol2pdbqt( + ligand, isomer, constraints=constraints if self.constraints.value else None + ) + + file.write(f"{ligand.absolute().as_posix()}\n") + file.write(f"{isomer.inchi}\n") + + command = ( + f"{self.runnable['autodock_gpu']} --filelist {batch_file.as_posix()} " + f"--heuristics {self.heuristics.value} --nrun {self.nrun.value} " + f"--psize {self.population_size.value} --lsit {self.lsit.value} " + f"--seed {self.seed.value} --heurmax {self.heurmax.value}" + ) + + # Possible reference ligand + if self.ref_ligand.is_set: + ref_ligand = Path("ref_ligand.pdbqt") + _mol2pdbqt(ref_ligand, self.ref_ligand.value) + command += f" --xraylfile {ref_ligand.as_posix()}" + + # Possible manually specified derivtypes + derivtypes = [] + if self.derivtypes.value: + derivtypes.extend([f"{key}={value}" for key, value in self.derivtypes.value.items()]) + + # When using constraints, we may need to refer to the original AD atom types + if self.constraints.value: + derivtypes.extend([f"{con.atom_type}={con.ad_atom_type}" for con in constraints]) + + if derivtypes: + command += f" --derivtype {'/'.join(derivtypes)}" + + validators = [SuccessValidator("All jobs ran without errors")] if self.strict.value else [] + with self.gpus(1): + self.run_command(command, verbose=True, validators=validators) + + # Collect outputs + for mol in mols: + for isomer in mol.molecules: + isomer.score_tag = "energy" + output = Path(f"{isomer.inchi}.xml") + + # Failed dockings and missing embeddings get a NaN + try: + # Isomer scores are in the order of the indices + results = _adgpu_score_parser(output, log=self.logger) + except (KeyError, FileNotFoundError) as err: + if self.strict.value: + raise err + self.logger.warning("Docking isomer '%s' failed", isomer.inchi) + isomer.scores = np.full(self.nrun.value, np.nan) + continue + + res_transpose = _list_of_dicts2dict_of_lists(list(results.values())) + + # High energies indicate grid problems + if any(ener > AD_HIGH_ENERGY for ener in res_transpose["energy"]): + self.logger.warning( + "Isomer '%s' ('%s') has runs with high energy poses. This indicates " + "a possible lack of grid coverage or a poorly-defined search space. " + "Adjust `search_range` and `search_center` during grid preparation.", + isomer.inchi, + mol.smiles, + ) + + # Convenience score attribute + isomer.set_tag("score_type", "oracle") + isomer.set_tag("origin", self.name) + isomer.scores = np.array(res_transpose["energy"]) + self.logger.info("Parsed isomer '%s', score %s", isomer.inchi, isomer.scores.min()) + + # We only parse the conformers if the user asks for them, + # otherwise it unnecessarily slows things like REINVENT down + if not self.scores_only.value: + # This allows us to convert all pdbqt outputs + # into one SDF, with the scoring order + sdf_out = Path(f"{isomer.inchi}-out.sdf") + _adv2sdf(output.with_suffix(".dlg"), sdf_out) + + # Add all conformers and set their coords + isomer.update_conformers_from_sdf(sdf_out) + + # AD gives us lots of useful information for each conformer, e.g. energy + # reference RMSD and cluster, we tag each conformer with this information + for key, vals in res_transpose.items(): + for conf, val in zip(isomer.conformers, vals): + conf.set_tag(key, val) + + if not self.scores_only.value: + self.out.send(mols) + self.out_scores.send(np.array([mol.best_score for mol in mols])) + + +class _Vina(Node, register=False): + """Base for all Vina variants""" + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules to dock""" + + out: Output[list[IsomerCollection]] = Output() + """Docked molecules with conformations and scores attached""" + + seed: Parameter[int] = Parameter(default=42) + """The default seed""" + + n_jobs: Parameter[int] = Parameter(default=cpu_count()) + """Number of docking runs to perform in parallel""" + + n_poses: Parameter[int] = Parameter(default=1) + """Number of poses to generate""" + + receptor: FileParameter[Annotated[Path, Suffix("pdbqt")]] = FileParameter() + """Path to the receptor structure""" + + search_center: Parameter[tuple[float, float, float]] = Parameter() + """Center of the search space for docking""" + + search_range: Parameter[tuple[float, float, float]] = Parameter(default=(15.0, 15.0, 15.0)) + """Range of the search space for docking""" + + def prepare(self) -> None: + super().prepare() + import meeko + + if meeko.__version__ == "0.5.0": + raise ImportError( + "Vina nodes are incompatible with meeko 0.5.0 due " + "to an upstream parsing issue with PDBQT files" + ) + + def _parse_adv_outputs( + self, mols: list[IsomerCollection], mol_outputs: list[list[Path]] + ) -> None: + """Parses ADV output, including conformers and scores from PDBQT or DLG outputs""" + moldict = {iso.inchi: iso for mol in mols for iso in mol.molecules} + outdict = {file.stem.strip("_out"): file for folder in mol_outputs for file in folder} + for i, (key, file) in enumerate(outdict.items()): + isomer = moldict[key] + self.logger.info("Parsing isomer %s: '%s'", i, isomer) + if not file.exists() or file.stat().st_size == 0: + self.logger.warning("Docking failed for '%s' (%s)", isomer.inchi, isomer) + continue + _adv2sdf(file, file.with_suffix(".sdf")) + isomer.update_conformers_from_sdf( + file.with_suffix(".sdf"), score_parser=_adv_score_parser_meeko, sanitize=False + ) + isomer.set_tag("origin", self.name) + + +class Vina(_Vina): + """ + Runs Vina [#eberhardt2021]_ on a molecule input. + + The step expects to either find a ``vina`` executable in the ``PATH``, + an appropriate module defined in ``config.toml``, or a module specified + using the :attr:`~maize.core.node.Node.modules` attribute. + + References + ---------- + .. [#eberhardt2021] Eberhardt, J., Santos-Martins, D., Tillack, A. F. & Forli, S. + AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, + and Python Bindings. J. Chem. Inf. Model. 61, 3891-3898 (2021). + + .. [#trott2010] Trott, O. & Olson, A. J. AutoDock Vina: Improving the speed and accuracy + of docking with a new scoring function, efficient optimization, and + multithreading. Journal of Computational Chemistry 31, 455-461 (2010). + + """ + + required_callables = ["vina"] + """Requires the ``vina`` executable""" + + required_packages = ["meeko"] + """Requires a custom environment with ``meeko==0.4`` installed""" + + exhaustiveness: Parameter[int] = Parameter(default=8) + """Exhaustiveness of the global search (roughly proportional to time)""" + + def run(self) -> None: + mols = self.inp.receive() + + x, y, z = self.search_center.value + dx, dy, dz = self.search_range.value + + # Collect all docking commands to be executed, create directories + lig_temp = Path("lig-temp.pdbqt") + commands: list[str] = [] + mol_outputs: list[list[Path]] = [] + for i, mol in enumerate(mols): + mol_path = Path(f"mol-{i}") + mol_path.mkdir() + isomer_outputs: list[Path] = [] + self.logger.info("Docking molecule %s: '%s'", i, mol) + for j, isomer in enumerate(mol.molecules): + self.logger.debug(" Docking isomer %s: '%s'", j, isomer) + iso_path = mol_path / f"isomer-{j}" + iso_path.mkdir() + ligand = iso_path / "input.pdbqt" + docked = iso_path / f"{isomer.inchi}_out.pdbqt" + try: + _mol2pdbqt(lig_temp, isomer) + _clean_pdbqt_atomtypes(lig_temp, ligand) + except ValueError as err: + self.logger.warning( + "Skipping '%s' due to PDBQT conversion error:\n %s", isomer, err + ) + + command = ( + f"{self.runnable['vina']} --receptor {self.receptor.filepath.as_posix()} " + f"--ligand {ligand.as_posix()} " + f"--cpu 1 --seed {self.seed.value} --out {docked.as_posix()} " + f"--num_modes {self.n_poses.value} " + f"--exhaustiveness {self.exhaustiveness.value} " + f"--center_x {x} --center_y {y} --center_z {z} " + f"--size_x {dx} --size_y {dy} --size_z {dz} " + ) + commands.append(command) + isomer_outputs.append(docked) + mol_outputs.append(isomer_outputs) + + # Run all commands at once + self.run_multi( + commands, + verbose=True, + raise_on_failure=False, + n_jobs=self.n_jobs.value, + ) + + # Convert each pose to SDF, update isomer conformation + self._parse_adv_outputs(mols, mol_outputs) + self.out.send(mols) + + +class VinaFlex(_Vina): + """ + Runs Vina [#eberhardt2021]_ on a molecule input. + + The step expects to either find a ``vina`` executable in the ``PATH``, + an appropriate module defined in ``config.toml``, or a module specified + using the :attr:`~maize.core.node.Node.modules` attribute. + + """ + + required_callables = ["vina"] + """Requires the ``vina`` executable""" + + required_packages = ["meeko"] + """Requires a custom environment with ``meeko==0.4`` installed""" + + out_residues: Output[list[Path]] = Output() + """ + Flexible residue output, a dictionary of SDF files containing + flexible residue coordinates for each molecule INCHI. + + """ + + exhaustiveness: Parameter[int] = Parameter(default=8) + """Exhaustiveness of the global search (roughly proportional to time)""" + + flex_receptor: FileParameter[Annotated[Path, Suffix("pdbqt")]] = FileParameter() + """ + Receptor file for flexible docking + + `Vina flexible docking tutorial `_ + + """ + + n_cores_per_job: Parameter[int] = Parameter(default=1) + """Number of cores to use per job""" + + @staticmethod + def _split_mol_sdf(sdf: Path) -> tuple[Path, Path]: + """Splits a molecule SDF into separate files depending on fragments""" + base = sdf.stem + ligand_poses = [] + res_poses = [] + with Chem.SDMolSupplier(sdf.as_posix(), removeHs=False) as supp: + for i, mol in enumerate(supp): + if mol is None: + continue + # Properties are lost on fragmentation + props = mol.GetPropsAsDict() + + # First fragment is (hopefully always?) the ligand + lig, *res = Chem.GetMolFrags(mol, asMols=True) + + # Properties are lost on fragmentation, so we reset them to the parent + for name, prop in props.items(): + lig.SetProp(name, prop) + + ligand_poses.append(lig) + residues = reduce(Chem.CombineMols, res) + res_poses.append(residues) + + lig_path = sdf.parent / f"{base}-lig.sdf" + with Chem.SDWriter(lig_path.as_posix()) as writer: + for pose in ligand_poses: + writer.write(pose) + + # All the other fragments are the interacting, flexible residues + res_path = sdf.parent / f"{base}-res.sdf" + with Chem.SDWriter(res_path.as_posix()) as writer: + for pose in res_poses: + writer.write(pose) + + return lig_path, res_path + + def _parse_flex_adv_outputs( + self, + mols: list[IsomerCollection], + mol_outputs: list[list[Path]], + receptor: Path, + ) -> dict[str, Path]: + """Parses ADV output, including conformers and scores from PDBQT or DLG outputs""" + moldict = {iso.inchi: iso for mol in mols for iso in mol.molecules} + outdict = {file.stem.strip("_out"): file for folder in mol_outputs for file in folder} + resout = {} + for i, (key, file) in enumerate(outdict.items()): + isomer = moldict[key] + self.logger.info("Parsing isomer %s: '%s'", i, isomer) + if not file.exists() or file.stat().st_size == 0: + self.logger.warning("Docking failed for '%s' (%s)", isomer.inchi, isomer) + continue + _adv2sdf(file, file.with_suffix(".sdf")) + lig, _ = self._split_mol_sdf(file.with_suffix(".sdf")) + resout[key] = _pdbqt2pdb(receptor, docked=file) + isomer.update_conformers_from_sdf( + lig, score_parser=_adv_score_parser_meeko, sanitize=False + ) + isomer.set_tag("origin", self.name) + return resout + + def run(self) -> None: + mols = self.inp.receive() + + x, y, z = self.search_center.value + dx, dy, dz = self.search_range.value + + # Collect all docking commands to be executed, create directories + lig_temp = Path("lig-temp.pdbqt") + commands: list[str] = [] + mol_outputs: list[list[Path]] = [] + for i, mol in enumerate(mols): + mol_path = Path(f"mol-{i}") + mol_path.mkdir() + isomer_outputs: list[Path] = [] + self.logger.info("Docking molecule %s: '%s'", i, mol) + for j, isomer in enumerate(mol.molecules): + self.logger.debug(" Docking isomer %s: '%s'", j, isomer) + iso_path = mol_path / f"isomer-{j}" + iso_path.mkdir() + ligand = iso_path / "input.pdbqt" + docked = iso_path / f"{isomer.inchi}_out.pdbqt" + try: + _mol2pdbqt(lig_temp, isomer) + _clean_pdbqt_atomtypes(lig_temp, ligand) + except ValueError as err: + self.logger.warning( + "Skipping '%s' due to PDBQT conversion error:\n %s", isomer, err + ) + + command = ( + f"{self.runnable['vina']} --receptor {self.receptor.filepath.as_posix()} " + f"--ligand {ligand.as_posix()} " + f"--cpu {self.n_cores_per_job.value} --seed {self.seed.value} " + f"--out {docked.as_posix()} " + f"--num_modes {self.n_poses.value} " + f"--exhaustiveness {self.exhaustiveness.value} " + f"--center_x {x} --center_y {y} --center_z {z} " + f"--size_x {dx} --size_y {dy} --size_z {dz} " + f"--flex {self.flex_receptor.filepath}" + ) + commands.append(command) + isomer_outputs.append(docked) + mol_outputs.append(isomer_outputs) + + # Run all commands at once + self.run_multi( + commands, + verbose=True, + raise_on_failure=False, + n_jobs=self.n_jobs.value, + ) + + # Convert each pose to SDF, update isomer conformation + res = self._parse_flex_adv_outputs(mols, mol_outputs, receptor=self.receptor.filepath) + self.out.send(mols) + self.out_residues.send(list(res.values())) + + +def _clean_pdbqt_atomtypes(pdbqt_in: Path, pdbqt_out: Path) -> None: + """Replaces ``G0`` and ``CG0`` atomtypes with normal carbons.""" + with pdbqt_in.open() as inp, pdbqt_out.open("w") as out: + out.write(re.sub("(CG0)|(G0)", "C", inp.read())) + + +class VinaGPU(_Vina): + """ + Runs Vina-GPU [#ding2023]_ on a molecule input. + + The step expects to either find a ``vina`` executable in the ``PATH``, + an appropriate module defined in ``config.toml``, or a module specified + using the :attr:`~maize.core.node.Node.modules` attribute. + + Notes + ----- + The interface is mostly the same as Vina's, but requires some additional handling + of the custom compiled kernels, a small change in the commandline parameters, and + allows for docking a directory of ligands at once. The source can be found + `here `_. Installation requires + both the *boost* sources and installed headers, and ``-DOPENCL_3_0`` should *not* + be specified (contrary to the official installation instructions). + + References + ---------- + .. [#ding2023] Ding, J. et al. Vina-GPU 2.0: Further Accelerating AutoDock Vina + and Its Derivatives with Graphics Processing Units. J. Chem. Inf. Model. (2023) + doi:10.1021/acs.jcim.2c01504. + + .. [#trott2010] Trott, O. & Olson, A. J. AutoDock Vina: Improving the speed and accuracy + of docking with a new scoring function, efficient optimization, and + multithreading. Journal of Computational Chemistry 31, 455-461 (2010). + + """ + + required_callables = ["vinagpu"] + """Requires the ``vinagpu`` executable""" + + required_packages = ["meeko"] + """Requires a custom environment with ``meeko==0.4`` installed""" + + def run(self) -> None: + mols = self.inp.receive() + + # VinaGPU requires custom built kernels in the same directory, + # so we copy them from the install location + kernel_dir = Path(self.runnable["vinagpu"]).parent + self.logger.debug("Looking for kernels in '%s'", kernel_dir.as_posix()) + for i in (1, 2): + kernel = kernel_dir / f"Kernel{i}_Opt.bin" + if not kernel.exists(): + raise FileNotFoundError( + "VinaGPU requires the 'Kernel_Opt.bin' files to " + "be present in the Vina-GPU binary folder" + ) + shutil.copy(kernel, self.work_dir) + + x, y, z = self.search_center.value + dx, dy, dz = self.search_range.value + + lig_temp = Path("lig-temp.pdbqt") + inputs, outputs = Path("inputs"), Path("outputs") + inputs.mkdir() + outputs.mkdir() + mol_docked = [] + for i, mol in enumerate(mols): + self.logger.info("Docking molecule %s: '%s'", i, mol) + docked = [] + for j, isomer in enumerate(mol.molecules): + self.logger.debug(" Docking isomer %s: '%s'", j, isomer) + ligand = inputs / f"{isomer.inchi}.pdbqt" + docked.append(outputs / f"{isomer.inchi}_out.pdbqt") + try: + _mol2pdbqt(lig_temp, isomer) + _clean_pdbqt_atomtypes(lig_temp, ligand) + except ValueError as err: + self.logger.warning( + "Skipping '%s' due to PDBQT conversion error:\n %s", isomer, err + ) + mol_docked.append(docked) + + command = ( + f"{self.runnable['vinagpu']} --receptor {self.receptor.filepath.as_posix()} " + f"--ligand_directory {inputs.as_posix()} " + f"--output_directory {outputs.as_posix()} " + f"--thread 8000 --seed {self.seed.value} " + f"--num_modes {self.n_poses.value} " + f"--center_x {x} --center_y {y} --center_z {z} " + f"--size_x {dx} --size_y {dy} --size_z {dz} " + ) + self.run_command( + command, + verbose=True, + raise_on_failure=False, + # validators=[SuccessValidator("...done")], + ) + # Convert each pose to SDF, update isomer conformation + self.logger.debug("Docking outputs: '%s'", list(outputs.iterdir())) + self.logger.debug("Parsing: '%s'", mol_docked) + self._parse_adv_outputs(mols, mol_docked) + self.out.send(mols) + + +class QuickVinaGPU(_Vina): + """ + Runs QuickVina2 or QuickVina-W for GPUs [#ding2023]_ on a molecule input. + For an overview, see `this `_. + + The step expects to either find a ``quickvina`` executable in the ``PATH``, + an appropriate module defined in ``config.toml``, or a module specified + using the :attr:`~maize.core.node.Node.modules` attribute. + + Notes + ----- + The interface is mostly the same as Vina's, but requires some additional handling + of the custom compiled kernels, a small change in the commandline parameters, and + allows for docking a directory of ligands at once. The source can be found + `here `_. Installation requires + both the *boost* sources and installed headers, and ``-DOPENCL_3_0`` should *not* + be specified (contrary to the official installation instructions). + + References + ---------- + .. [#hassan2017] Hassan, N. M., Alhossary, A. A., Mu, Y. & Kwoh, C.-K. + Protein-Ligand Blind Docking Using QuickVina-W With Inter-Process + Spatio-Temporal Integration. Sci Rep 7, 15451 (2017). + + .. [#alhossary2015] Alhossary, A., Handoko, S. D., Mu, Y. & Kwoh, C.-K. + Fast, accurate, and reliable molecular docking with QuickVina 2. + Bioinformatics 31, 2214-2216 (2015). + + """ + + required_callables = ["quickvina"] + """Requires the ``quickvina`` executable""" + + required_packages = ["meeko"] + """Requires a custom environment with ``meeko==0.4`` installed""" + + def run(self) -> None: + mols = self.inp.receive() + + x, y, z = self.search_center.value + dx, dy, dz = self.search_range.value + + # VinaGPU requires custom built kernels in the same directory, + # so we copy them from the install location + kernel_dir = Path(self.runnable["quickvina"]).parent + self.logger.debug("Looking for kernels in '%s'", kernel_dir.as_posix()) + if not (kernel_dir / "Kernel2_Opt.bin").exists(): + raise FileNotFoundError( + "VinaGPU requires the 'Kernel_Opt.bin' files to " + "be present in the Vina-GPU binary folder" + ) + shutil.copy(kernel_dir / "Kernel2_Opt.bin", self.work_dir / "Kernel2_Opt.bin") + shutil.copytree(kernel_dir / "OpenCL", self.work_dir / "OpenCL") + + # Collect all docking commands to be executed, create directories + lig_temp = Path("lig-temp.pdbqt") + commands: list[str] = [] + mol_outputs: list[list[Path]] = [] + for i, mol in enumerate(mols): + mol_path = Path(f"mol-{i}") + mol_path.mkdir() + isomer_outputs: list[Path] = [] + self.logger.info("Docking molecule %s: '%s'", i, mol) + for j, isomer in enumerate(mol.molecules): + self.logger.debug(" Docking isomer %s: '%s'", j, isomer) + iso_path = mol_path / f"isomer-{j}" + iso_path.mkdir() + ligand = iso_path / "input.pdbqt" + docked = iso_path / f"{isomer.inchi}_out.pdbqt" + try: + _mol2pdbqt(lig_temp, isomer) + _clean_pdbqt_atomtypes(lig_temp, ligand) + except ValueError as err: + self.logger.warning( + "Skipping '%s' due to PDBQT conversion error:\n %s", isomer, err + ) + + command = ( + f"{self.runnable['quickvina']} --receptor {self.receptor.filepath.as_posix()} " + f"--ligand {ligand.as_posix()} " + f"--seed {self.seed.value} --out {docked.as_posix()} " + f"--thread 8000 " + f"--num_modes {self.n_poses.value} " + f"--center_x {x} --center_y {y} --center_z {z} " + f"--size_x {dx} --size_y {dy} --size_z {dz} " + ) + commands.append(command) + isomer_outputs.append(docked) + mol_outputs.append(isomer_outputs) + + # Run all commands at once + self.run_multi( + commands, + verbose=True, + raise_on_failure=False, + validators=[SuccessValidator("Writing output")], + n_jobs=self.n_jobs.value, + ) + + # Convert each pose to SDF, update isomer conformation + self._parse_adv_outputs(mols, mol_outputs) + self.out.send(mols) + + +class VinaScore(Node): + """ + Runs Vina scoring [#eberhardt2021]_ on a molecule input. + + The step expects to either find a ``vina`` executable in the ``PATH``, + an appropriate module defined in ``config.toml``, or a module specified + using the :attr:`~maize.core.node.Node.modules` attribute. + + """ + + required_callables = ["vina"] + """Requires the ``vina`` executable""" + + required_packages = ["meeko"] + """Requires a custom environment with ``meeko==0.4`` installed""" + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules to dock""" + + out: Output[list[IsomerCollection]] = Output(optional=True) + """Molecules with scores attached.""" + + out_scores: Output[NDArray[np.float32]] = Output() + """Docking scores, the best for each docked IsomerCollection""" + + n_jobs: Parameter[int] = Parameter(default=cpu_count()) + """Number of docking runs to perform in parallel""" + + receptor: FileParameter[Annotated[Path, Suffix("pdbqt")]] = FileParameter() + """Path to the receptor structure""" + + def run(self) -> None: + mols = self.inp.receive() + + # Collect all docking commands to be executed, create directories + lig_temp = Path("lig-temp.pdbqt") + commands: list[str] = [] + ligands: list[str] = [] + for i, mol in enumerate(mols): + self.logger.info("Scoring molecule %s: '%s'", i, mol) + for j, isomer in enumerate(mol.molecules): + self.logger.debug(" Scoring isomer %s: '%s'", j, isomer) + ligand = Path(f"{isomer.inchi}_input.pdbqt") + try: + _mol2pdbqt(lig_temp, isomer) + _clean_pdbqt_atomtypes(lig_temp, ligand) + except ValueError as err: + self.logger.warning( + "Skipping '%s' due to PDBQT conversion error:\n %s", isomer, err + ) + + command = ( + f"{self.runnable['vina']} --receptor {self.receptor.filepath.as_posix()} " + f"--ligand {ligand.as_posix()} --autobox --score_only" + ) + commands.append(command) + ligands.append(isomer.inchi) + + # Run all commands at once + results = self.run_multi( + commands=commands, + verbose=True, + raise_on_failure=False, + validators=[SuccessValidator("Estimated Free Energy")], + n_jobs=self.n_jobs.value, + ) + + idx = 0 + for mol in mols: + for isomer in mol.molecules: + isomer.score_tag = "energy" + isomer.set_tag("score_type", "oracle") + score = np.nan + if isomer.inchi in ligands: + if match := re.search(SCORE_ONLY_RESULT_REGEX, results[idx].stdout.decode()): + score = float(match.group(1)) + idx += 1 + isomer.set_tag("energy", score) + self.logger.info("Parsed isomer '%s', score %s", isomer.inchi, isomer.scores.min()) + + self.out_scores.send(np.array([mol.best_score for mol in mols])) + self.out.send(mols) + + +# 1UYD previously published with Icolos (IcolosData/molecules/1UYD) +@pytest.fixture +def protein_path(shared_datadir: Path) -> Path: + return shared_datadir / "1UYD_apo.pdb" + + +@pytest.fixture +def receptor_path(shared_datadir: Path) -> Path: + return shared_datadir / "1UYD_fixed.pdbqt" + + +# NNMT_G249N is public data +@pytest.fixture +def flex_receptor_path(shared_datadir: Path) -> Path: + return shared_datadir / "NNMT_G249N_receptor_flex.pdbqt" + + +@pytest.fixture +def rigid_receptor_path(shared_datadir: Path) -> Path: + return shared_datadir / "NNMT_G249N_receptor_rigid.pdbqt" + + +@pytest.fixture +def ligand_path(shared_datadir: Path) -> Path: + return shared_datadir / "1UYD_ligand.sdf" + + +# From AD GPU +@pytest.fixture +def grid_path(shared_datadir: Path) -> Path: + return shared_datadir / "1stp" / "1stp_protein.maps.fld" + + +@pytest.fixture +def grid_tar(shared_datadir: Path) -> Path: + return shared_datadir / "1uyd.tar" + + +class TestSuiteAutodock: + @pytest.mark.needs_node("preparepdbqt") + def test_PreparePDBQT( + self, temp_working_dir: Path, protein_path: Path, test_config: Config + ) -> None: + rig = TestRig(PreparePDBQT, config=test_config) + params: list[dict[str, Any]] = [ + {"repairs": "None"}, + { + "repairs": "bonds_hydrogens", + "cleanup_protein": ["lps", "waters"], + "remove_nonstd": True, + }, + {"repairs": "checkhydrogens", "cleanup_protein": ["nphs", "nonstdres"]}, + ] + for param in params: + res = rig.setup_run(inputs={"inp": [protein_path]}, parameters=param) + file = res["out"].get() + assert file is not None + assert file.exists() + + @pytest.mark.needs_node("autodockgpu") + def test_AutoDockGPU( + self, temp_working_dir: Path, grid_path: Path, ligand_path: Path, test_config: Config + ) -> None: + rig = TestRig(AutoDockGPU, config=test_config) + mol = IsomerCollection.from_sdf(ligand_path) + mol.embed() + # SMILES from 1UYD data (Icolos) + mol_fail = IsomerCollection.from_smiles("Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC") + mol_fail.embed() + res = rig.setup_run( + parameters={"grid_file": grid_path, "derivtypes": {"NA": "N", "SA": "S"}}, + inputs={"inp": [[mol, mol_fail]]}, + ) + docked = res["out"].get() + assert docked is not None + assert len(docked) == 2 + assert docked[0].scored + assert not docked[1].scored + assert docked[0].molecules[0].n_conformers == 20 + assert -5.0 < docked[0].best_score < -2.0 + + @pytest.mark.needs_node("autodockgpu") + def test_AutoDockGPU_cons( + self, temp_working_dir: Path, grid_tar: Path, ligand_path: Path, test_config: Config + ) -> None: + rig = TestRig(AutoDockGPU, config=test_config) + mol = IsomerCollection.from_sdf(ligand_path) + mol.embed() + # SMILES from 1UYD data (Icolos) + mol_fail = IsomerCollection.from_smiles("Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC") + mol_fail.embed() + res = rig.setup_run( + parameters={"derivtypes": {"NA": "N", "SA": "S"}}, + inputs={"inp": [[mol, mol_fail]], "inp_grid": grid_tar}, + ) + docked = res["out"].get() + assert docked is not None + assert len(docked) == 2 + assert docked[0].scored + assert docked[1].scored + assert docked[0].molecules[0].n_conformers == 20 + + @pytest.mark.needs_node("vina") + def test_Vina(self, temp_working_dir: Path, receptor_path: Path, test_config: Config) -> None: + """Test Autodock in isolation""" + rig = TestRig(Vina, config=test_config) + params = { + "search_center": (3.3, 11.5, 24.8), + "receptor": receptor_path, + "n_poses": 4, + } + mol = IsomerCollection.from_smiles("Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC") + mol.embed() + res = rig.setup_run(parameters=params, inputs={"inp": [[mol]]}) + docked = res["out"].get() + assert docked is not None + assert len(docked) == 1 + assert docked[0].scored + assert docked[0].molecules[0].n_conformers == 4 + assert -11.0 < docked[0].best_score < -7.0 + + @pytest.mark.needs_node("vina") + def test_VinaFlex( + self, + temp_working_dir: Path, + flex_receptor_path: Path, + rigid_receptor_path: Path, + test_config: Config, + ) -> None: + """Test Autodock in isolation""" + rig = TestRig(VinaFlex, config=test_config) + params = { + "search_center": (3.3, 11.5, 24.8), + "receptor": rigid_receptor_path, + "flex_receptor": flex_receptor_path, + "n_poses": 4, + "n_cores_per_job": 8, + } + mol = IsomerCollection.from_smiles("O=C(c1ccco1)N1CCCNCC1") + mol.embed() + res = rig.setup_run(parameters=params, inputs={"inp": [[mol]]}) + docked = res["out"].get() + assert docked is not None + assert len(docked) == 1 + assert docked[0].scored + assert docked[0].molecules[0].n_conformers > 1 + prot = res["out_residues"].get() + assert prot is not None + assert len(prot) == 1 + assert prot[0].exists() + + @pytest.mark.needs_node("quickvinagpu") + def test_QuickVinaGPU( + self, temp_working_dir: Path, receptor_path: Path, test_config: Config + ) -> None: + """Test Autodock in isolation""" + rig = TestRig(QuickVinaGPU, config=test_config) + params = { + "search_center": (3.3, 11.5, 24.8), + "receptor": receptor_path, + "n_poses": 4, + } + mol = IsomerCollection.from_smiles("Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC") + mol.embed() + res = rig.setup_run(parameters=params, inputs={"inp": [[mol]]}) + docked = res["out"].get() + assert docked is not None + assert len(docked) == 1 + assert docked[0].scored + assert docked[0].molecules[0].n_conformers == 4 + assert -11.0 < docked[0].best_score < -7.0 + + @pytest.mark.needs_node("vinagpu") + def test_VinaGPU( + self, temp_working_dir: Path, receptor_path: Path, test_config: Config + ) -> None: + """Test Autodock in isolation""" + rig = TestRig(VinaGPU, config=test_config) + params = { + "search_center": (3.3, 11.5, 24.8), + "receptor": receptor_path, + "n_poses": 4, + } + mol = IsomerCollection.from_smiles("Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC") + mol.embed() + res = rig.setup_run(parameters=params, inputs={"inp": [[mol]]}) + docked = res["out"].get() + assert docked is not None + assert len(docked) == 1 + assert docked[0].scored + assert docked[0].molecules[0].n_conformers == 4 + assert -11.0 < docked[0].best_score < -7.0 + + @pytest.mark.needs_node("vinascore") + def test_VinaScore( + self, temp_working_dir: Path, receptor_path: Path, test_config: Config + ) -> None: + """Test Vina in isolation""" + rig = TestRig(VinaScore, config=test_config) + params = {"receptor": receptor_path} + mol1 = IsomerCollection.from_smiles("Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC") + mol1.embed() + mol2 = IsomerCollection.from_smiles("Nc1nc(Cl)nc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC") + mol2.embed() + res = rig.setup_run(parameters=params, inputs={"inp": [[mol1, mol2]]}) + docked = res["out"].get() + assert docked is not None + assert len(docked) == 2 + assert all(dock.scored for dock in docked) + scores = res["out_scores"].get() + assert scores is not None + assert len(scores) == 2 + assert (scores < 0).all() diff --git a/maize/steps/mai/docking/data/1UYD_apo.pdb b/maize/steps/mai/docking/data/1UYD_apo.pdb new file mode 100644 index 0000000..f0c4ad8 --- /dev/null +++ b/maize/steps/mai/docking/data/1UYD_apo.pdb @@ -0,0 +1,7258 @@ +TITLE 1UYD_apo - preprocessed +REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +ATOM 1 N GLU A 16 6.484 28.442 39.441 1.00 52.44 N +ATOM 2 CA GLU A 16 7.718 28.546 38.611 1.00 52.69 C +ATOM 3 C GLU A 16 7.625 27.706 37.277 1.00 50.43 C +ATOM 4 O GLU A 16 7.333 26.478 37.304 1.00 51.22 O +ATOM 5 CB GLU A 16 8.951 28.140 39.474 1.00 54.13 C +ATOM 6 CG GLU A 16 9.355 26.647 39.367 1.00 59.64 C +ATOM 7 CD GLU A 16 10.138 26.088 40.562 1.00 67.81 C +ATOM 8 OE1 GLU A 16 11.022 26.816 41.117 1.00 70.47 O +ATOM 9 OE2 GLU A 16 9.875 24.900 40.943 1.00 70.36 O +ATOM 10 NH1 GLU A 16 6.594 28.995 40.279 1.00 0.00 H +ATOM 11 NH2 GLU A 16 5.693 28.784 38.914 1.00 0.00 H +ATOM 12 CH GLU A 16 7.841 29.593 38.333 1.00 0.00 H +ATOM 13 CH13 GLU A 16 8.758 28.388 40.518 1.00 0.00 H +ATOM 14 CH22 GLU A 16 9.802 28.764 39.203 1.00 0.00 H +ATOM 15 CH13 GLU A 16 9.932 26.495 38.455 1.00 0.00 H +ATOM 16 CH22 GLU A 16 8.462 26.043 39.207 1.00 0.00 H +ATOM 17 OH2 GLU A 16 10.430 24.674 41.693 1.00 0.00 H +ATOM 18 N VAL A 17 7.856 28.355 36.137 1.00 46.65 N +ATOM 19 CA VAL A 17 8.110 27.634 34.889 1.00 43.37 C +ATOM 20 C VAL A 17 9.523 27.050 34.954 1.00 41.55 C +ATOM 21 O VAL A 17 10.499 27.794 35.209 1.00 41.48 O +ATOM 22 CB VAL A 17 7.967 28.556 33.636 1.00 44.16 C +ATOM 23 CG1 VAL A 17 8.234 27.763 32.310 1.00 41.94 C +ATOM 24 CG2 VAL A 17 6.598 29.245 33.609 1.00 42.58 C +ATOM 25 NH VAL A 17 7.858 29.365 36.122 1.00 0.00 H +ATOM 26 CH VAL A 17 7.395 26.815 34.805 1.00 0.00 H +ATOM 27 CH VAL A 17 8.726 29.335 33.712 1.00 0.00 H +ATOM 28 CH11 VAL A 17 8.127 28.433 31.457 1.00 0.00 H +ATOM 29 CH12 VAL A 17 9.245 27.356 32.327 1.00 0.00 H +ATOM 30 CH13 VAL A 17 7.516 26.947 32.223 1.00 0.00 H +ATOM 31 CH21 VAL A 17 6.528 29.880 32.726 1.00 0.00 H +ATOM 32 CH22 VAL A 17 5.812 28.491 33.577 1.00 0.00 H +ATOM 33 CH23 VAL A 17 6.480 29.855 34.505 1.00 0.00 H +ATOM 34 N GLU A 18 9.626 25.731 34.766 1.00 38.22 N +ATOM 35 CA GLU A 18 10.912 25.034 34.705 1.00 36.66 C +ATOM 36 C GLU A 18 11.363 24.695 33.258 1.00 35.43 C +ATOM 37 O GLU A 18 10.557 24.225 32.446 1.00 34.50 O +ATOM 38 CB GLU A 18 10.872 23.762 35.555 1.00 36.81 C +ATOM 39 CG GLU A 18 10.774 24.017 37.048 1.00 36.88 C +ATOM 40 CD GLU A 18 10.898 22.734 37.852 1.00 38.72 C +ATOM 41 OE1 GLU A 18 10.107 21.795 37.647 1.00 39.80 O +ATOM 42 OE2 GLU A 18 11.790 22.660 38.708 1.00 41.81 O +ATOM 43 NH GLU A 18 8.793 25.170 34.659 1.00 0.00 H +ATOM 44 CH GLU A 18 11.664 25.694 35.137 1.00 0.00 H +ATOM 45 CH13 GLU A 18 11.758 23.161 35.348 1.00 0.00 H +ATOM 46 CH22 GLU A 18 10.033 23.142 35.238 1.00 0.00 H +ATOM 47 CH13 GLU A 18 9.820 24.495 37.272 1.00 0.00 H +ATOM 48 CH22 GLU A 18 11.558 24.711 37.350 1.00 0.00 H +ATOM 49 OH2 GLU A 18 11.753 21.802 39.136 1.00 0.00 H +ATOM 50 N THR A 19 12.647 24.938 32.948 1.00 34.36 N +ATOM 51 CA THR A 19 13.198 24.700 31.604 1.00 32.13 C +ATOM 52 C THR A 19 14.224 23.534 31.576 1.00 31.87 C +ATOM 53 O THR A 19 15.151 23.461 32.428 1.00 31.61 O +ATOM 54 CB THR A 19 13.805 26.017 31.037 1.00 33.16 C +ATOM 55 OG1 THR A 19 12.810 27.053 31.025 1.00 31.93 O +ATOM 56 CG2 THR A 19 14.195 25.854 29.544 1.00 31.03 C +ATOM 57 NH THR A 19 13.277 25.299 33.651 1.00 0.00 H +ATOM 58 CH THR A 19 12.367 24.419 30.956 1.00 0.00 H +ATOM 59 CH THR A 19 14.669 26.324 31.626 1.00 0.00 H +ATOM 60 OH1 THR A 19 13.193 27.861 30.674 1.00 0.00 H +ATOM 61 CH21 THR A 19 14.616 26.789 29.174 1.00 0.00 H +ATOM 62 CH22 THR A 19 14.934 25.059 29.446 1.00 0.00 H +ATOM 63 CH23 THR A 19 13.309 25.600 28.962 1.00 0.00 H +ATOM 64 N PHE A 20 14.035 22.614 30.627 1.00 29.70 N +ATOM 65 CA PHE A 20 14.869 21.419 30.513 1.00 28.80 C +ATOM 66 C PHE A 20 15.537 21.338 29.135 1.00 29.26 C +ATOM 67 O PHE A 20 14.967 21.825 28.124 1.00 27.33 O +ATOM 68 CB PHE A 20 14.001 20.177 30.739 1.00 27.51 C +ATOM 69 CG PHE A 20 13.246 20.210 32.039 1.00 28.58 C +ATOM 70 CD1 PHE A 20 12.014 20.881 32.130 1.00 26.80 C +ATOM 71 CD2 PHE A 20 13.795 19.633 33.203 1.00 23.76 C +ATOM 72 CE1 PHE A 20 11.310 20.926 33.338 1.00 26.39 C +ATOM 73 CE2 PHE A 20 13.110 19.690 34.389 1.00 25.72 C +ATOM 74 CZ PHE A 20 11.875 20.326 34.474 1.00 24.22 C +ATOM 75 NH PHE A 20 13.292 22.730 29.952 1.00 0.00 H +ATOM 76 CH PHE A 20 15.643 21.454 31.280 1.00 0.00 H +ATOM 77 CH13 PHE A 20 14.628 19.286 30.707 1.00 0.00 H +ATOM 78 CH22 PHE A 20 13.296 20.073 29.914 1.00 0.00 H +ATOM 79 CH1 PHE A 20 11.600 21.370 31.261 1.00 0.00 H +ATOM 80 CH2 PHE A 20 14.757 19.145 33.161 1.00 0.00 H +ATOM 81 CH1 PHE A 20 10.349 21.416 33.385 1.00 0.00 H +ATOM 82 CH2 PHE A 20 13.528 19.237 35.276 1.00 0.00 H +ATOM 83 CH PHE A 20 11.351 20.357 35.418 1.00 0.00 H +ATOM 84 N ALA A 21 16.701 20.682 29.084 1.00 29.14 N +ATOM 85 CA ALA A 21 17.311 20.357 27.789 1.00 30.67 C +ATOM 86 C ALA A 21 16.767 19.004 27.281 1.00 31.59 C +ATOM 87 O ALA A 21 16.676 18.084 28.053 1.00 31.93 O +ATOM 88 CB ALA A 21 18.861 20.376 27.872 1.00 28.44 C +ATOM 89 NH ALA A 21 17.164 20.408 29.939 1.00 0.00 H +ATOM 90 CH ALA A 21 17.007 21.125 27.077 1.00 0.00 H +ATOM 91 CH1 ALA A 21 19.281 20.131 26.896 1.00 0.00 H +ATOM 92 CH2 ALA A 21 19.197 21.368 28.173 1.00 0.00 H +ATOM 93 CH3 ALA A 21 19.195 19.642 28.605 1.00 0.00 H +ATOM 94 N PHE A 22 16.343 18.897 26.012 1.00 33.06 N +ATOM 95 CA PHE A 22 16.075 17.574 25.463 1.00 34.10 C +ATOM 96 C PHE A 22 17.406 16.832 25.453 1.00 34.96 C +ATOM 97 O PHE A 22 18.451 17.448 25.290 1.00 34.99 O +ATOM 98 CB PHE A 22 15.593 17.618 24.019 1.00 34.05 C +ATOM 99 CG PHE A 22 14.181 18.110 23.837 1.00 33.56 C +ATOM 100 CD1 PHE A 22 13.087 17.262 24.033 1.00 29.44 C +ATOM 101 CD2 PHE A 22 13.952 19.415 23.417 1.00 30.39 C +ATOM 102 CE1 PHE A 22 11.774 17.738 23.825 1.00 31.50 C +ATOM 103 CE2 PHE A 22 12.650 19.869 23.193 1.00 33.07 C +ATOM 104 CZ PHE A 22 11.559 19.020 23.406 1.00 29.49 C +ATOM 105 NH PHE A 22 16.214 19.727 25.451 1.00 0.00 H +ATOM 106 CH PHE A 22 15.353 17.046 26.086 1.00 0.00 H +ATOM 107 CH13 PHE A 22 15.689 16.627 23.576 1.00 0.00 H +ATOM 108 CH22 PHE A 22 16.270 18.239 23.432 1.00 0.00 H +ATOM 109 CH1 PHE A 22 13.245 16.240 24.344 1.00 0.00 H +ATOM 110 CH2 PHE A 22 14.784 20.086 23.262 1.00 0.00 H +ATOM 111 CH1 PHE A 22 10.930 17.087 23.997 1.00 0.00 H +ATOM 112 CH2 PHE A 22 12.482 20.880 22.854 1.00 0.00 H +ATOM 113 CH PHE A 22 10.552 19.372 23.241 1.00 0.00 H +ATOM 114 N GLN A 23 17.367 15.515 25.627 1.00 36.08 N +ATOM 115 CA GLN A 23 18.514 14.672 25.271 1.00 37.11 C +ATOM 116 C GLN A 23 18.997 15.044 23.863 1.00 36.71 C +ATOM 117 O GLN A 23 18.176 15.397 23.014 1.00 36.28 O +ATOM 118 CB GLN A 23 18.096 13.217 25.250 1.00 36.76 C +ATOM 119 CG GLN A 23 17.841 12.642 26.603 1.00 41.34 C +ATOM 120 CD GLN A 23 17.284 11.258 26.494 1.00 47.39 C +ATOM 121 OE1 GLN A 23 16.065 11.089 26.331 1.00 50.20 O +ATOM 122 NE2 GLN A 23 18.164 10.249 26.547 1.00 48.78 N +ATOM 123 NH GLN A 23 16.539 15.080 26.009 1.00 0.00 H +ATOM 124 CH GLN A 23 19.320 14.817 25.991 1.00 0.00 H +ATOM 125 CH13 GLN A 23 18.862 12.628 24.745 1.00 0.00 H +ATOM 126 CH22 GLN A 23 17.202 13.106 24.636 1.00 0.00 H +ATOM 127 CH13 GLN A 23 17.135 13.276 27.140 1.00 0.00 H +ATOM 128 CH22 GLN A 23 18.773 12.615 27.167 1.00 0.00 H +ATOM 129 NH21 GLN A 23 17.842 9.294 26.478 1.00 0.00 H +ATOM 130 NH22 GLN A 23 19.149 10.443 26.656 1.00 0.00 H +ATOM 131 N ALA A 24 20.305 14.960 23.608 1.00 36.31 N +ATOM 132 CA ALA A 24 20.855 15.317 22.299 1.00 36.44 C +ATOM 133 C ALA A 24 20.163 14.642 21.113 1.00 35.88 C +ATOM 134 O ALA A 24 19.940 15.270 20.072 1.00 36.86 O +ATOM 135 CB ALA A 24 22.372 15.039 22.257 1.00 37.28 C +ATOM 136 NH ALA A 24 20.940 14.644 24.327 1.00 0.00 H +ATOM 137 CH ALA A 24 20.723 16.392 22.178 1.00 0.00 H +ATOM 138 CH1 ALA A 24 22.765 15.310 21.277 1.00 0.00 H +ATOM 139 CH2 ALA A 24 22.872 15.630 23.024 1.00 0.00 H +ATOM 140 CH3 ALA A 24 22.553 13.980 22.440 1.00 0.00 H +ATOM 141 N GLU A 25 19.857 13.361 21.272 1.00 36.14 N +ATOM 142 CA GLU A 25 19.286 12.504 20.219 1.00 35.98 C +ATOM 143 C GLU A 25 17.876 12.943 19.863 1.00 35.35 C +ATOM 144 O GLU A 25 17.500 12.958 18.695 1.00 35.68 O +ATOM 145 CB GLU A 25 19.262 11.053 20.713 1.00 36.94 C +ATOM 146 CG GLU A 25 20.650 10.425 20.910 1.00 40.62 C +ATOM 147 CD GLU A 25 21.336 10.817 22.221 1.00 44.99 C +ATOM 148 OE1 GLU A 25 22.506 10.395 22.432 1.00 46.87 O +ATOM 149 OE2 GLU A 25 20.724 11.554 23.044 1.00 45.89 O +ATOM 150 NH GLU A 25 20.013 12.911 22.163 1.00 0.00 H +ATOM 151 CH GLU A 25 19.913 12.567 19.330 1.00 0.00 H +ATOM 152 CH13 GLU A 25 18.686 10.444 20.016 1.00 0.00 H +ATOM 153 CH22 GLU A 25 18.705 10.999 21.649 1.00 0.00 H +ATOM 154 CH13 GLU A 25 21.291 10.696 20.071 1.00 0.00 H +ATOM 155 CH22 GLU A 25 20.566 9.340 20.857 1.00 0.00 H +ATOM 156 OH2 GLU A 25 21.281 11.710 23.810 1.00 0.00 H +ATOM 157 N ILE A 26 17.097 13.304 20.882 1.00 34.60 N +ATOM 158 CA ILE A 26 15.763 13.914 20.708 1.00 34.78 C +ATOM 159 C ILE A 26 15.789 15.276 20.033 1.00 33.60 C +ATOM 160 O ILE A 26 15.024 15.514 19.123 1.00 33.95 O +ATOM 161 CB ILE A 26 14.980 14.017 22.061 1.00 34.33 C +ATOM 162 CG1 ILE A 26 14.985 12.652 22.774 1.00 35.81 C +ATOM 163 CG2 ILE A 26 13.540 14.531 21.797 1.00 33.73 C +ATOM 164 CD1 ILE A 26 14.059 11.678 22.175 1.00 36.20 C +ATOM 165 NH ILE A 26 17.411 13.164 21.832 1.00 0.00 H +ATOM 166 CH ILE A 26 15.192 13.249 20.060 1.00 0.00 H +ATOM 167 CH ILE A 26 15.490 14.739 22.699 1.00 0.00 H +ATOM 168 CH13 ILE A 26 14.733 12.792 23.825 1.00 0.00 H +ATOM 169 CH12 ILE A 26 15.995 12.243 22.766 1.00 0.00 H +ATOM 170 CH21 ILE A 26 13.000 14.601 22.741 1.00 0.00 H +ATOM 171 CH22 ILE A 26 13.585 15.515 21.331 1.00 0.00 H +ATOM 172 CH23 ILE A 26 13.022 13.838 21.133 1.00 0.00 H +ATOM 173 CH11 ILE A 26 14.113 10.739 22.725 1.00 0.00 H +ATOM 174 CH12 ILE A 26 13.042 12.067 22.220 1.00 0.00 H +ATOM 175 CH13 ILE A 26 14.335 11.505 21.135 1.00 0.00 H +ATOM 176 N ALA A 27 16.655 16.159 20.505 1.00 32.93 N +ATOM 177 CA ALA A 27 16.913 17.410 19.844 1.00 33.28 C +ATOM 178 C ALA A 27 17.270 17.137 18.366 1.00 33.67 C +ATOM 179 O ALA A 27 16.870 17.872 17.453 1.00 32.53 O +ATOM 180 CB ALA A 27 18.043 18.164 20.565 1.00 33.14 C +ATOM 181 NH ALA A 27 17.161 15.964 21.357 1.00 0.00 H +ATOM 182 CH ALA A 27 16.009 18.018 19.879 1.00 0.00 H +ATOM 183 CH1 ALA A 27 18.231 19.110 20.057 1.00 0.00 H +ATOM 184 CH2 ALA A 27 17.750 18.358 21.597 1.00 0.00 H +ATOM 185 CH3 ALA A 27 18.950 17.559 20.553 1.00 0.00 H +ATOM 186 N GLN A 28 18.013 16.069 18.125 1.00 34.48 N +ATOM 187 CA GLN A 28 18.519 15.858 16.772 1.00 36.17 C +ATOM 188 C GLN A 28 17.408 15.393 15.801 1.00 35.29 C +ATOM 189 O GLN A 28 17.267 15.961 14.697 1.00 36.01 O +ATOM 190 CB GLN A 28 19.733 14.933 16.797 1.00 37.01 C +ATOM 191 CG GLN A 28 20.247 14.578 15.405 1.00 43.74 C +ATOM 192 CD GLN A 28 21.365 13.541 15.433 1.00 50.85 C +ATOM 193 OE1 GLN A 28 21.519 12.799 16.414 1.00 52.59 O +ATOM 194 NE2 GLN A 28 22.157 13.501 14.352 1.00 54.02 N +ATOM 195 NH GLN A 28 18.220 15.419 18.870 1.00 0.00 H +ATOM 196 CH GLN A 28 18.868 16.826 16.412 1.00 0.00 H +ATOM 197 CH13 GLN A 28 19.480 14.019 17.334 1.00 0.00 H +ATOM 198 CH22 GLN A 28 20.533 15.402 17.370 1.00 0.00 H +ATOM 199 CH13 GLN A 28 20.603 15.481 14.909 1.00 0.00 H +ATOM 200 CH22 GLN A 28 19.422 14.205 14.799 1.00 0.00 H +ATOM 201 NH21 GLN A 28 22.917 12.837 14.307 1.00 0.00 H +ATOM 202 NH22 GLN A 28 21.994 14.135 13.583 1.00 0.00 H +ATOM 203 N LEU A 29 16.622 14.400 16.235 1.00 33.31 N +ATOM 204 CA LEU A 29 15.342 14.058 15.634 1.00 33.15 C +ATOM 205 C LEU A 29 14.416 15.279 15.307 1.00 32.99 C +ATOM 206 O LEU A 29 13.897 15.404 14.196 1.00 32.28 O +ATOM 207 CB LEU A 29 14.557 13.091 16.544 1.00 33.28 C +ATOM 208 CG LEU A 29 13.184 12.652 15.980 1.00 33.26 C +ATOM 209 CD1 LEU A 29 13.354 11.630 14.868 1.00 29.77 C +ATOM 210 CD2 LEU A 29 12.272 12.120 17.034 1.00 34.18 C +ATOM 211 NH LEU A 29 16.908 13.838 17.024 1.00 0.00 H +ATOM 212 CH LEU A 29 15.545 13.538 14.698 1.00 0.00 H +ATOM 213 CH13 LEU A 29 14.415 13.551 17.522 1.00 0.00 H +ATOM 214 CH22 LEU A 29 15.165 12.208 16.742 1.00 0.00 H +ATOM 215 CH LEU A 29 12.709 13.533 15.548 1.00 0.00 H +ATOM 216 CH11 LEU A 29 12.375 11.338 14.489 1.00 0.00 H +ATOM 217 CH12 LEU A 29 13.941 12.066 14.059 1.00 0.00 H +ATOM 218 CH13 LEU A 29 13.869 10.752 15.257 1.00 0.00 H +ATOM 219 CH21 LEU A 29 11.324 11.828 16.582 1.00 0.00 H +ATOM 220 CH22 LEU A 29 12.731 11.252 17.508 1.00 0.00 H +ATOM 221 CH23 LEU A 29 12.094 12.891 17.784 1.00 0.00 H +ATOM 222 N MET A 30 14.169 16.132 16.294 1.00 32.21 N +ATOM 223 CA MET A 30 13.326 17.310 16.086 1.00 31.48 C +ATOM 224 C MET A 30 13.897 18.193 14.993 1.00 32.09 C +ATOM 225 O MET A 30 13.148 18.581 14.115 1.00 33.08 O +ATOM 226 CB MET A 30 13.128 18.094 17.405 1.00 31.25 C +ATOM 227 CG MET A 30 12.438 17.298 18.477 1.00 29.26 C +ATOM 228 SD MET A 30 12.300 18.130 20.049 1.00 28.88 S +ATOM 229 CE MET A 30 10.942 19.245 19.810 1.00 29.95 C +ATOM 230 NH MET A 30 14.566 15.974 17.209 1.00 0.00 H +ATOM 231 CH MET A 30 12.347 16.964 15.755 1.00 0.00 H +ATOM 232 CH13 MET A 30 12.558 19.001 17.205 1.00 0.00 H +ATOM 233 CH22 MET A 30 14.096 18.433 17.773 1.00 0.00 H +ATOM 234 CH12 MET A 30 12.959 16.350 18.615 1.00 0.00 H +ATOM 235 CH23 MET A 30 11.444 17.012 18.131 1.00 0.00 H +ATOM 236 CH1 MET A 30 10.771 19.811 20.725 1.00 0.00 H +ATOM 237 CH2 MET A 30 11.174 19.932 18.996 1.00 0.00 H +ATOM 238 CH3 MET A 30 10.045 18.678 19.561 1.00 0.00 H +ATOM 239 N SER A 31 15.207 18.500 15.004 1.00 32.81 N +ATOM 240 CA SER A 31 15.810 19.311 13.908 1.00 33.51 C +ATOM 241 C SER A 31 15.591 18.633 12.575 1.00 34.55 C +ATOM 242 O SER A 31 15.200 19.306 11.602 1.00 35.13 O +ATOM 243 CB SER A 31 17.326 19.576 14.038 1.00 33.62 C +ATOM 244 OG SER A 31 17.732 19.950 15.347 1.00 33.63 O +ATOM 245 NH SER A 31 15.794 18.180 15.761 1.00 0.00 H +ATOM 246 CH SER A 31 15.301 20.274 13.883 1.00 0.00 H +ATOM 247 CH12 SER A 31 17.619 20.354 13.333 1.00 0.00 H +ATOM 248 CH23 SER A 31 17.876 18.687 13.729 1.00 0.00 H +ATOM 249 OH SER A 31 18.680 20.099 15.358 1.00 0.00 H +ATOM 250 N LEU A 32 15.837 17.321 12.514 1.00 34.82 N +ATOM 251 CA LEU A 32 15.576 16.540 11.276 1.00 35.73 C +ATOM 252 C LEU A 32 14.145 16.672 10.725 1.00 34.98 C +ATOM 253 O LEU A 32 13.954 16.794 9.534 1.00 35.76 O +ATOM 254 CB LEU A 32 15.923 15.077 11.492 1.00 36.11 C +ATOM 255 CG LEU A 32 15.981 14.083 10.326 1.00 39.06 C +ATOM 256 CD1 LEU A 32 17.260 14.294 9.535 1.00 44.56 C +ATOM 257 CD2 LEU A 32 15.972 12.683 10.900 1.00 42.16 C +ATOM 258 NH LEU A 32 16.208 16.839 13.320 1.00 0.00 H +ATOM 259 CH LEU A 32 16.251 16.920 10.509 1.00 0.00 H +ATOM 260 CH13 LEU A 32 15.271 14.672 12.266 1.00 0.00 H +ATOM 261 CH22 LEU A 32 16.857 15.017 12.051 1.00 0.00 H +ATOM 262 CH LEU A 32 15.117 14.223 9.677 1.00 0.00 H +ATOM 263 CH11 LEU A 32 17.297 13.586 8.707 1.00 0.00 H +ATOM 264 CH12 LEU A 32 17.282 15.311 9.143 1.00 0.00 H +ATOM 265 CH13 LEU A 32 18.120 14.137 10.186 1.00 0.00 H +ATOM 266 CH21 LEU A 32 16.013 11.957 10.088 1.00 0.00 H +ATOM 267 CH22 LEU A 32 16.837 12.550 11.549 1.00 0.00 H +ATOM 268 CH23 LEU A 32 15.059 12.532 11.477 1.00 0.00 H +ATOM 269 N ILE A 33 13.154 16.645 11.601 1.00 35.22 N +ATOM 270 CA ILE A 33 11.743 16.729 11.235 1.00 34.76 C +ATOM 271 C ILE A 33 11.402 18.135 10.741 1.00 34.92 C +ATOM 272 O ILE A 33 10.706 18.290 9.749 1.00 33.04 O +ATOM 273 CB ILE A 33 10.856 16.240 12.430 1.00 35.08 C +ATOM 274 CG1 ILE A 33 10.843 14.689 12.492 1.00 34.97 C +ATOM 275 CG2 ILE A 33 9.418 16.784 12.356 1.00 35.22 C +ATOM 276 CD1 ILE A 33 10.452 14.125 13.891 1.00 36.65 C +ATOM 277 NH ILE A 33 13.354 16.562 12.588 1.00 0.00 H +ATOM 278 CH ILE A 33 11.580 16.042 10.404 1.00 0.00 H +ATOM 279 CH ILE A 33 11.306 16.608 13.352 1.00 0.00 H +ATOM 280 CH13 ILE A 33 11.824 14.307 12.210 1.00 0.00 H +ATOM 281 CH12 ILE A 33 10.154 14.303 11.741 1.00 0.00 H +ATOM 282 CH21 ILE A 33 8.845 16.415 13.207 1.00 0.00 H +ATOM 283 CH22 ILE A 33 9.440 17.874 12.378 1.00 0.00 H +ATOM 284 CH23 ILE A 33 8.949 16.449 11.431 1.00 0.00 H +ATOM 285 CH11 ILE A 33 10.464 13.035 13.860 1.00 0.00 H +ATOM 286 CH12 ILE A 33 11.166 14.475 14.637 1.00 0.00 H +ATOM 287 CH13 ILE A 33 9.452 14.470 14.156 1.00 0.00 H +ATOM 288 N ILE A 34 11.932 19.145 11.436 1.00 35.65 N +ATOM 289 CA ILE A 34 11.849 20.546 11.014 1.00 36.20 C +ATOM 290 C ILE A 34 12.585 20.849 9.702 1.00 36.31 C +ATOM 291 O ILE A 34 12.059 21.574 8.879 1.00 36.98 O +ATOM 292 CB ILE A 34 12.312 21.478 12.165 1.00 36.41 C +ATOM 293 CG1 ILE A 34 11.228 21.514 13.255 1.00 36.11 C +ATOM 294 CG2 ILE A 34 12.680 22.906 11.627 1.00 35.74 C +ATOM 295 CD1 ILE A 34 11.667 21.954 14.572 1.00 31.96 C +ATOM 296 NH ILE A 34 12.421 18.961 12.301 1.00 0.00 H +ATOM 297 CH ILE A 34 10.795 20.760 10.840 1.00 0.00 H +ATOM 298 CH ILE A 34 13.211 21.045 12.603 1.00 0.00 H +ATOM 299 CH13 ILE A 34 10.770 20.529 13.339 1.00 0.00 H +ATOM 300 CH12 ILE A 34 10.403 22.144 12.922 1.00 0.00 H +ATOM 301 CH21 ILE A 34 13.001 23.536 12.457 1.00 0.00 H +ATOM 302 CH22 ILE A 34 13.488 22.824 10.900 1.00 0.00 H +ATOM 303 CH23 ILE A 34 11.807 23.351 11.150 1.00 0.00 H +ATOM 304 CH11 ILE A 34 10.822 21.940 15.261 1.00 0.00 H +ATOM 305 CH12 ILE A 34 12.445 21.284 14.939 1.00 0.00 H +ATOM 306 CH13 ILE A 34 12.063 22.967 14.504 1.00 0.00 H +ATOM 307 N ASN A 35 13.757 20.254 9.489 1.00 36.38 N +ATOM 308 CA ASN A 35 14.630 20.625 8.383 1.00 36.92 C +ATOM 309 C ASN A 35 14.516 19.794 7.106 1.00 36.79 C +ATOM 310 O ASN A 35 14.734 20.338 6.057 1.00 36.39 O +ATOM 311 CB ASN A 35 16.133 20.616 8.767 1.00 37.44 C +ATOM 312 CG ASN A 35 16.505 21.635 9.819 1.00 38.55 C +ATOM 313 OD1 ASN A 35 15.956 22.734 9.894 1.00 38.57 O +ATOM 314 ND2 ASN A 35 17.494 21.267 10.632 1.00 40.04 N +ATOM 315 NH ASN A 35 14.069 19.517 10.105 1.00 0.00 H +ATOM 316 CH ASN A 35 14.380 21.651 8.114 1.00 0.00 H +ATOM 317 CH13 ASN A 35 16.735 20.782 7.874 1.00 0.00 H +ATOM 318 CH22 ASN A 35 16.412 19.621 9.113 1.00 0.00 H +ATOM 319 NH21 ASN A 35 17.805 21.890 11.364 1.00 0.00 H +ATOM 320 NH22 ASN A 35 17.933 20.365 10.517 1.00 0.00 H +ATOM 321 N THR A 36 14.276 18.480 7.196 1.00 37.00 N +ATOM 322 CA THR A 36 14.091 17.643 5.979 1.00 37.40 C +ATOM 323 C THR A 36 12.960 18.147 5.053 1.00 36.94 C +ATOM 324 O THR A 36 11.897 18.571 5.536 1.00 36.43 O +ATOM 325 CB THR A 36 13.859 16.195 6.360 1.00 36.96 C +ATOM 326 OG1 THR A 36 14.951 15.781 7.174 1.00 40.38 O +ATOM 327 CG2 THR A 36 13.954 15.228 5.144 1.00 37.37 C +ATOM 328 NH THR A 36 14.217 18.038 8.102 1.00 0.00 H +ATOM 329 CH THR A 36 15.020 17.685 5.411 1.00 0.00 H +ATOM 330 CH THR A 36 12.911 16.074 6.884 1.00 0.00 H +ATOM 331 OH1 THR A 36 14.830 14.864 7.431 1.00 0.00 H +ATOM 332 CH21 THR A 36 13.779 14.205 5.478 1.00 0.00 H +ATOM 333 CH22 THR A 36 13.203 15.501 4.403 1.00 0.00 H +ATOM 334 CH23 THR A 36 14.946 15.300 4.699 1.00 0.00 H +ATOM 335 N PHE A 37 13.204 18.119 3.739 1.00 35.96 N +ATOM 336 CA PHE A 37 12.125 18.382 2.795 1.00 35.20 C +ATOM 337 C PHE A 37 11.243 17.126 2.670 1.00 35.22 C +ATOM 338 O PHE A 37 11.721 16.005 2.325 1.00 35.78 O +ATOM 339 CB PHE A 37 12.632 18.825 1.426 1.00 35.57 C +ATOM 340 CG PHE A 37 11.519 19.104 0.439 1.00 34.95 C +ATOM 341 CD1 PHE A 37 10.914 20.361 0.399 1.00 35.81 C +ATOM 342 CD2 PHE A 37 11.056 18.099 -0.423 1.00 36.14 C +ATOM 343 CE1 PHE A 37 9.852 20.631 -0.490 1.00 35.16 C +ATOM 344 CE2 PHE A 37 9.993 18.350 -1.314 1.00 35.39 C +ATOM 345 CZ PHE A 37 9.400 19.629 -1.349 1.00 35.36 C +ATOM 346 NH PHE A 37 14.134 17.916 3.402 1.00 0.00 H +ATOM 347 CH PHE A 37 11.511 19.185 3.202 1.00 0.00 H +ATOM 348 CH13 PHE A 37 13.293 18.059 1.020 1.00 0.00 H +ATOM 349 CH22 PHE A 37 13.247 19.718 1.539 1.00 0.00 H +ATOM 350 CH1 PHE A 37 11.257 21.147 1.056 1.00 0.00 H +ATOM 351 CH2 PHE A 37 11.515 17.121 -0.408 1.00 0.00 H +ATOM 352 CH1 PHE A 37 9.394 21.609 -0.503 1.00 0.00 H +ATOM 353 CH2 PHE A 37 9.637 17.565 -1.965 1.00 0.00 H +ATOM 354 CH PHE A 37 8.596 19.833 -2.041 1.00 0.00 H +ATOM 355 N TYR A 38 9.962 17.300 2.983 1.00 33.53 N +ATOM 356 CA TYR A 38 9.043 16.165 3.038 1.00 32.71 C +ATOM 357 C TYR A 38 7.623 16.684 2.943 1.00 31.94 C +ATOM 358 O TYR A 38 7.104 17.252 3.895 1.00 31.51 O +ATOM 359 CB TYR A 38 9.239 15.357 4.319 1.00 32.62 C +ATOM 360 CG TYR A 38 8.324 14.136 4.433 1.00 34.51 C +ATOM 361 CD1 TYR A 38 8.575 12.993 3.679 1.00 32.98 C +ATOM 362 CD2 TYR A 38 7.201 14.144 5.273 1.00 35.05 C +ATOM 363 CE1 TYR A 38 7.780 11.920 3.763 1.00 34.91 C +ATOM 364 CE2 TYR A 38 6.377 13.038 5.354 1.00 34.94 C +ATOM 365 CZ TYR A 38 6.682 11.938 4.597 1.00 36.20 C +ATOM 366 OH TYR A 38 5.888 10.814 4.643 1.00 42.32 O +ATOM 367 NH TYR A 38 9.613 18.226 3.186 1.00 0.00 H +ATOM 368 CH TYR A 38 9.236 15.517 2.183 1.00 0.00 H +ATOM 369 CH13 TYR A 38 9.086 16.005 5.182 1.00 0.00 H +ATOM 370 CH22 TYR A 38 10.279 15.037 4.389 1.00 0.00 H +ATOM 371 CH1 TYR A 38 9.424 12.962 3.012 1.00 0.00 H +ATOM 372 CH2 TYR A 38 6.974 15.020 5.863 1.00 0.00 H +ATOM 373 CH1 TYR A 38 7.998 11.039 3.177 1.00 0.00 H +ATOM 374 CH2 TYR A 38 5.515 13.054 6.004 1.00 0.00 H +ATOM 375 OH TYR A 38 5.164 10.958 5.257 1.00 0.00 H +ATOM 376 N SER A 39 6.997 16.483 1.787 1.00 30.70 N +ATOM 377 CA SER A 39 5.676 17.051 1.542 1.00 30.12 C +ATOM 378 C SER A 39 4.487 16.400 2.284 1.00 29.08 C +ATOM 379 O SER A 39 3.482 17.089 2.595 1.00 27.85 O +ATOM 380 CB SER A 39 5.431 17.066 0.042 1.00 29.76 C +ATOM 381 OG SER A 39 6.441 17.882 -0.531 1.00 30.44 O +ATOM 382 NH SER A 39 7.436 15.931 1.064 1.00 0.00 H +ATOM 383 CH SER A 39 5.716 18.091 1.864 1.00 0.00 H +ATOM 384 CH12 SER A 39 4.453 17.503 -0.161 1.00 0.00 H +ATOM 385 CH23 SER A 39 5.518 16.053 -0.350 1.00 0.00 H +ATOM 386 OH SER A 39 6.322 17.918 -1.483 1.00 0.00 H +ATOM 387 N ASN A 40 4.586 15.093 2.532 1.00 27.64 N +ATOM 388 CA ASN A 40 3.462 14.327 3.114 1.00 28.95 C +ATOM 389 C ASN A 40 3.289 14.580 4.633 1.00 28.46 C +ATOM 390 O ASN A 40 3.277 13.666 5.437 1.00 28.79 O +ATOM 391 CB ASN A 40 3.609 12.853 2.733 1.00 28.48 C +ATOM 392 CG ASN A 40 2.511 11.965 3.271 1.00 30.36 C +ATOM 393 OD1 ASN A 40 2.800 10.859 3.752 1.00 36.50 O +ATOM 394 ND2 ASN A 40 1.275 12.369 3.117 1.00 30.16 N +ATOM 395 NH ASN A 40 5.444 14.603 2.322 1.00 0.00 H +ATOM 396 CH ASN A 40 2.554 14.687 2.631 1.00 0.00 H +ATOM 397 CH13 ASN A 40 4.574 12.485 3.080 1.00 0.00 H +ATOM 398 CH22 ASN A 40 3.648 12.762 1.647 1.00 0.00 H +ATOM 399 NH21 ASN A 40 0.512 11.804 3.463 1.00 0.00 H +ATOM 400 NH22 ASN A 40 1.084 13.245 2.653 1.00 0.00 H +ATOM 401 N LYS A 41 3.164 15.857 4.991 1.00 29.05 N +ATOM 402 CA LYS A 41 3.065 16.300 6.380 1.00 30.57 C +ATOM 403 C LYS A 41 1.758 15.844 7.091 1.00 30.49 C +ATOM 404 O LYS A 41 1.718 15.782 8.331 1.00 30.90 O +ATOM 405 CB LYS A 41 3.178 17.824 6.460 1.00 30.53 C +ATOM 406 CG LYS A 41 4.490 18.387 5.962 1.00 31.42 C +ATOM 407 CD LYS A 41 4.440 19.885 5.963 1.00 33.06 C +ATOM 408 CE LYS A 41 5.821 20.510 5.667 1.00 35.23 C +ATOM 409 NZ LYS A 41 6.693 20.731 6.867 1.00 35.61 N +ATOM 410 NH LYS A 41 3.133 16.579 4.285 1.00 0.00 H +ATOM 411 CH LYS A 41 3.907 15.875 6.926 1.00 0.00 H +ATOM 412 CH13 LYS A 41 3.015 18.144 7.489 1.00 0.00 H +ATOM 413 CH22 LYS A 41 2.357 18.276 5.904 1.00 0.00 H +ATOM 414 CH13 LYS A 41 4.677 18.031 4.949 1.00 0.00 H +ATOM 415 CH22 LYS A 41 5.299 18.050 6.610 1.00 0.00 H +ATOM 416 CH13 LYS A 41 4.084 20.235 6.932 1.00 0.00 H +ATOM 417 CH22 LYS A 41 3.721 20.224 5.217 1.00 0.00 H +ATOM 418 CH12 LYS A 41 5.684 21.455 5.142 1.00 0.00 H +ATOM 419 CH23 LYS A 41 6.351 19.888 4.946 1.00 0.00 H +ATOM 420 NH1 LYS A 41 7.569 21.140 6.576 1.00 0.00 H +ATOM 421 NH2 LYS A 41 6.228 21.354 7.511 1.00 0.00 H +ATOM 422 N GLU A 42 0.715 15.528 6.307 1.00 29.96 N +ATOM 423 CA GLU A 42 -0.612 15.223 6.858 1.00 30.55 C +ATOM 424 C GLU A 42 -0.658 14.045 7.848 1.00 30.33 C +ATOM 425 O GLU A 42 -1.556 13.976 8.715 1.00 30.62 O +ATOM 426 CB GLU A 42 -1.641 15.036 5.756 1.00 29.80 C +ATOM 427 CG GLU A 42 -1.533 13.687 5.111 1.00 32.83 C +ATOM 428 CD GLU A 42 -2.442 13.533 3.918 1.00 34.74 C +ATOM 429 OE1 GLU A 42 -2.797 14.532 3.287 1.00 34.48 O +ATOM 430 OE2 GLU A 42 -2.808 12.389 3.640 1.00 37.00 O +ATOM 431 NH GLU A 42 0.829 15.494 5.304 1.00 0.00 H +ATOM 432 CH GLU A 42 -0.921 16.106 7.418 1.00 0.00 H +ATOM 433 CH13 GLU A 42 -1.508 15.811 5.001 1.00 0.00 H +ATOM 434 CH22 GLU A 42 -2.642 15.161 6.169 1.00 0.00 H +ATOM 435 CH13 GLU A 42 -1.765 12.915 5.845 1.00 0.00 H +ATOM 436 CH22 GLU A 42 -0.501 13.513 4.805 1.00 0.00 H +ATOM 437 OH2 GLU A 42 -3.379 12.414 2.868 1.00 0.00 H +ATOM 438 N ILE A 43 0.300 13.130 7.728 1.00 29.77 N +ATOM 439 CA ILE A 43 0.392 11.995 8.652 1.00 29.90 C +ATOM 440 C ILE A 43 0.597 12.362 10.173 1.00 28.58 C +ATOM 441 O ILE A 43 0.564 11.499 11.034 1.00 28.94 O +ATOM 442 CB ILE A 43 1.449 10.918 8.140 1.00 29.89 C +ATOM 443 CG1 ILE A 43 2.904 11.412 8.250 1.00 31.99 C +ATOM 444 CG2 ILE A 43 1.186 10.524 6.690 1.00 31.24 C +ATOM 445 CD1 ILE A 43 3.571 11.296 9.628 1.00 29.20 C +ATOM 446 NH ILE A 43 0.984 13.209 6.989 1.00 0.00 H +ATOM 447 CH ILE A 43 -0.577 11.499 8.601 1.00 0.00 H +ATOM 448 CH ILE A 43 1.348 10.025 8.757 1.00 0.00 H +ATOM 449 CH13 ILE A 43 2.958 12.447 7.911 1.00 0.00 H +ATOM 450 CH12 ILE A 43 3.515 10.894 7.511 1.00 0.00 H +ATOM 451 CH21 ILE A 43 1.925 9.788 6.373 1.00 0.00 H +ATOM 452 CH22 ILE A 43 0.188 10.095 6.605 1.00 0.00 H +ATOM 453 CH23 ILE A 43 1.257 11.407 6.054 1.00 0.00 H +ATOM 454 CH11 ILE A 43 4.591 11.677 9.572 1.00 0.00 H +ATOM 455 CH12 ILE A 43 3.006 11.878 10.356 1.00 0.00 H +ATOM 456 CH13 ILE A 43 3.590 10.251 9.936 1.00 0.00 H +ATOM 457 N PHE A 44 0.833 13.630 10.492 1.00 28.47 N +ATOM 458 CA PHE A 44 1.009 14.062 11.877 1.00 27.44 C +ATOM 459 C PHE A 44 -0.301 13.763 12.655 1.00 27.52 C +ATOM 460 O PHE A 44 -0.278 13.532 13.850 1.00 26.52 O +ATOM 461 CB PHE A 44 1.366 15.572 11.951 1.00 27.05 C +ATOM 462 CG PHE A 44 0.136 16.493 11.879 1.00 27.88 C +ATOM 463 CD1 PHE A 44 -0.310 16.990 10.641 1.00 26.56 C +ATOM 464 CD2 PHE A 44 -0.626 16.783 13.017 1.00 24.00 C +ATOM 465 CE1 PHE A 44 -1.488 17.774 10.535 1.00 23.23 C +ATOM 466 CE2 PHE A 44 -1.791 17.596 12.895 1.00 25.45 C +ATOM 467 CZ PHE A 44 -2.201 18.082 11.644 1.00 24.09 C +ATOM 468 NH PHE A 44 0.896 14.330 9.767 1.00 0.00 H +ATOM 469 CH PHE A 44 1.821 13.487 12.323 1.00 0.00 H +ATOM 470 CH13 PHE A 44 2.053 15.822 11.142 1.00 0.00 H +ATOM 471 CH22 PHE A 44 1.913 15.770 12.873 1.00 0.00 H +ATOM 472 CH1 PHE A 44 0.248 16.777 9.741 1.00 0.00 H +ATOM 473 CH2 PHE A 44 -0.330 16.392 13.979 1.00 0.00 H +ATOM 474 CH1 PHE A 44 -1.817 18.126 9.569 1.00 0.00 H +ATOM 475 CH2 PHE A 44 -2.370 17.845 13.772 1.00 0.00 H +ATOM 476 CH PHE A 44 -3.083 18.700 11.565 1.00 0.00 H +ATOM 477 N LEU A 45 -1.446 13.807 11.974 1.00 27.47 N +ATOM 478 CA LEU A 45 -2.721 13.738 12.696 1.00 27.88 C +ATOM 479 C LEU A 45 -3.029 12.297 13.127 1.00 28.50 C +ATOM 480 O LEU A 45 -3.389 12.065 14.288 1.00 29.36 O +ATOM 481 CB LEU A 45 -3.864 14.393 11.901 1.00 27.67 C +ATOM 482 CG LEU A 45 -5.200 14.499 12.659 1.00 27.63 C +ATOM 483 CD1 LEU A 45 -5.095 15.445 13.762 1.00 24.75 C +ATOM 484 CD2 LEU A 45 -6.339 14.886 11.728 1.00 27.64 C +ATOM 485 NH LEU A 45 -1.432 13.887 10.967 1.00 0.00 H +ATOM 486 CH LEU A 45 -2.598 14.321 13.609 1.00 0.00 H +ATOM 487 CH13 LEU A 45 -4.019 13.843 10.972 1.00 0.00 H +ATOM 488 CH22 LEU A 45 -3.554 15.386 11.575 1.00 0.00 H +ATOM 489 CH LEU A 45 -5.427 13.519 13.078 1.00 0.00 H +ATOM 490 CH11 LEU A 45 -6.050 15.504 14.283 1.00 0.00 H +ATOM 491 CH12 LEU A 45 -4.323 15.111 14.456 1.00 0.00 H +ATOM 492 CH13 LEU A 45 -4.833 16.429 13.374 1.00 0.00 H +ATOM 493 CH21 LEU A 45 -7.267 14.952 12.296 1.00 0.00 H +ATOM 494 CH22 LEU A 45 -6.124 15.852 11.272 1.00 0.00 H +ATOM 495 CH23 LEU A 45 -6.444 14.132 10.948 1.00 0.00 H +ATOM 496 N ARG A 46 -2.823 11.315 12.251 1.00 28.56 N +ATOM 497 CA ARG A 46 -2.985 9.939 12.694 1.00 29.64 C +ATOM 498 C ARG A 46 -2.009 9.537 13.797 1.00 29.59 C +ATOM 499 O ARG A 46 -2.341 8.640 14.586 1.00 30.11 O +ATOM 500 CB ARG A 46 -2.901 8.927 11.557 1.00 30.49 C +ATOM 501 CG ARG A 46 -1.563 8.834 10.948 1.00 33.34 C +ATOM 502 CD ARG A 46 -1.055 7.401 10.651 1.00 36.23 C +ATOM 503 NE ARG A 46 0.290 7.541 10.087 1.00 37.88 N +ATOM 504 CZ ARG A 46 0.655 7.138 8.868 1.00 40.27 C +ATOM 505 NH1 ARG A 46 -0.217 6.541 8.063 1.00 38.09 N +ATOM 506 NH2 ARG A 46 1.902 7.340 8.454 1.00 39.50 N +ATOM 507 NH ARG A 46 -2.560 11.533 11.301 1.00 0.00 H +ATOM 508 CH ARG A 46 -3.987 9.859 13.115 1.00 0.00 H +ATOM 509 CH13 ARG A 46 -3.631 9.184 10.789 1.00 0.00 H +ATOM 510 CH22 ARG A 46 -3.200 7.945 11.924 1.00 0.00 H +ATOM 511 CH13 ARG A 46 -0.842 9.347 11.584 1.00 0.00 H +ATOM 512 CH22 ARG A 46 -1.544 9.420 10.029 1.00 0.00 H +ATOM 513 CH12 ARG A 46 -1.709 6.930 9.917 1.00 0.00 H +ATOM 514 CH23 ARG A 46 -1.001 6.836 11.581 1.00 0.00 H +ATOM 515 NH ARG A 46 0.965 7.981 10.697 1.00 0.00 H +ATOM 516 NH11 ARG A 46 0.070 6.240 7.142 1.00 0.00 H +ATOM 517 NH12 ARG A 46 -1.167 6.388 8.371 1.00 0.00 H +ATOM 518 NH2 ARG A 46 2.184 7.037 7.533 1.00 0.00 H +ATOM 519 N GLU A 47 -0.852 10.203 13.897 1.00 28.19 N +ATOM 520 CA GLU A 47 0.129 9.848 14.923 1.00 27.31 C +ATOM 521 C GLU A 47 -0.405 10.290 16.287 1.00 28.07 C +ATOM 522 O GLU A 47 -0.351 9.546 17.266 1.00 26.68 O +ATOM 523 CB GLU A 47 1.507 10.509 14.663 1.00 28.44 C +ATOM 524 CG GLU A 47 2.327 10.017 13.438 1.00 29.25 C +ATOM 525 CD GLU A 47 2.387 8.486 13.301 1.00 32.52 C +ATOM 526 OE1 GLU A 47 2.544 7.847 14.341 1.00 29.14 O +ATOM 527 OE2 GLU A 47 2.264 7.922 12.168 1.00 33.92 O +ATOM 528 NH GLU A 47 -0.648 10.960 13.260 1.00 0.00 H +ATOM 529 CH GLU A 47 0.255 8.765 14.929 1.00 0.00 H +ATOM 530 CH13 GLU A 47 2.119 10.424 15.561 1.00 0.00 H +ATOM 531 CH22 GLU A 47 1.378 11.589 14.596 1.00 0.00 H +ATOM 532 CH13 GLU A 47 3.340 10.414 13.498 1.00 0.00 H +ATOM 533 CH22 GLU A 47 1.908 10.445 12.527 1.00 0.00 H +ATOM 534 OH2 GLU A 47 2.327 6.970 12.275 1.00 0.00 H +ATOM 535 N LEU A 48 -0.922 11.526 16.332 1.00 28.44 N +ATOM 536 CA LEU A 48 -1.556 12.088 17.547 1.00 27.91 C +ATOM 537 C LEU A 48 -2.821 11.369 18.009 1.00 27.19 C +ATOM 538 O LEU A 48 -2.902 10.967 19.157 1.00 28.34 O +ATOM 539 CB LEU A 48 -1.777 13.599 17.385 1.00 27.71 C +ATOM 540 CG LEU A 48 -0.510 14.392 17.026 1.00 28.19 C +ATOM 541 CD1 LEU A 48 -0.898 15.859 16.885 1.00 27.71 C +ATOM 542 CD2 LEU A 48 0.650 14.227 18.009 1.00 25.34 C +ATOM 543 NH LEU A 48 -0.889 12.117 15.514 1.00 0.00 H +ATOM 544 CH LEU A 48 -0.829 11.971 18.351 1.00 0.00 H +ATOM 545 CH13 LEU A 48 -2.207 14.001 18.302 1.00 0.00 H +ATOM 546 CH22 LEU A 48 -2.539 13.773 16.625 1.00 0.00 H +ATOM 547 CH LEU A 48 -0.168 14.045 16.051 1.00 0.00 H +ATOM 548 CH11 LEU A 48 -0.016 16.446 16.630 1.00 0.00 H +ATOM 549 CH12 LEU A 48 -1.644 15.964 16.097 1.00 0.00 H +ATOM 550 CH13 LEU A 48 -1.313 16.218 17.827 1.00 0.00 H +ATOM 551 CH21 LEU A 48 1.499 14.823 17.673 1.00 0.00 H +ATOM 552 CH22 LEU A 48 0.339 14.563 18.998 1.00 0.00 H +ATOM 553 CH23 LEU A 48 0.940 13.177 18.057 1.00 0.00 H +ATOM 554 N ILE A 49 -3.775 11.165 17.110 1.00 27.97 N +ATOM 555 CA ILE A 49 -4.971 10.325 17.339 1.00 28.00 C +ATOM 556 C ILE A 49 -4.709 8.864 17.828 1.00 29.52 C +ATOM 557 O ILE A 49 -5.429 8.315 18.700 1.00 29.96 O +ATOM 558 CB ILE A 49 -5.811 10.303 16.021 1.00 28.17 C +ATOM 559 CG1 ILE A 49 -6.432 11.676 15.749 1.00 26.51 C +ATOM 560 CG2 ILE A 49 -6.862 9.155 16.034 1.00 28.44 C +ATOM 561 CD1 ILE A 49 -7.205 11.803 14.440 1.00 25.95 C +ATOM 562 NH ILE A 49 -3.711 11.597 16.199 1.00 0.00 H +ATOM 563 CH ILE A 49 -5.574 10.819 18.101 1.00 0.00 H +ATOM 564 CH ILE A 49 -5.120 10.096 15.204 1.00 0.00 H +ATOM 565 CH13 ILE A 49 -5.652 12.437 15.782 1.00 0.00 H +ATOM 566 CH12 ILE A 49 -7.084 11.947 16.580 1.00 0.00 H +ATOM 567 CH21 ILE A 49 -7.428 9.169 15.103 1.00 0.00 H +ATOM 568 CH22 ILE A 49 -6.353 8.197 16.134 1.00 0.00 H +ATOM 569 CH23 ILE A 49 -7.542 9.294 16.874 1.00 0.00 H +ATOM 570 CH11 ILE A 49 -7.602 12.814 14.348 1.00 0.00 H +ATOM 571 CH12 ILE A 49 -6.538 11.598 13.602 1.00 0.00 H +ATOM 572 CH13 ILE A 49 -8.028 11.088 14.433 1.00 0.00 H +ATOM 573 N SER A 50 -3.707 8.236 17.252 1.00 29.25 N +ATOM 574 CA SER A 50 -3.272 6.930 17.657 1.00 30.63 C +ATOM 575 C SER A 50 -2.625 6.951 19.070 1.00 30.93 C +ATOM 576 O SER A 50 -2.867 6.028 19.873 1.00 30.12 O +ATOM 577 CB SER A 50 -2.318 6.388 16.587 1.00 30.79 C +ATOM 578 OG SER A 50 -1.198 5.792 17.193 1.00 36.65 O +ATOM 579 NH SER A 50 -3.208 8.673 16.490 1.00 0.00 H +ATOM 580 CH SER A 50 -4.145 6.278 17.694 1.00 0.00 H +ATOM 581 CH12 SER A 50 -1.991 7.205 15.944 1.00 0.00 H +ATOM 582 CH23 SER A 50 -2.838 5.648 15.978 1.00 0.00 H +ATOM 583 OH SER A 50 -0.607 5.456 16.515 1.00 0.00 H +ATOM 584 N ASN A 51 -1.826 7.992 19.374 1.00 30.49 N +ATOM 585 CA ASN A 51 -1.395 8.242 20.762 1.00 29.99 C +ATOM 586 C ASN A 51 -2.566 8.364 21.757 1.00 29.44 C +ATOM 587 O ASN A 51 -2.550 7.762 22.810 1.00 29.27 O +ATOM 588 CB ASN A 51 -0.500 9.491 20.841 1.00 29.99 C +ATOM 589 CG ASN A 51 0.891 9.265 20.218 1.00 31.74 C +ATOM 590 OD1 ASN A 51 1.250 8.116 19.865 1.00 31.05 O +ATOM 591 ND2 ASN A 51 1.685 10.358 20.090 1.00 28.85 N +ATOM 592 NH ASN A 51 -1.512 8.617 18.646 1.00 0.00 H +ATOM 593 CH ASN A 51 -0.791 7.389 21.073 1.00 0.00 H +ATOM 594 CH13 ASN A 51 -0.386 9.790 21.883 1.00 0.00 H +ATOM 595 CH22 ASN A 51 -0.992 10.322 20.336 1.00 0.00 H +ATOM 596 NH21 ASN A 51 2.607 10.268 19.688 1.00 0.00 H +ATOM 597 NH22 ASN A 51 1.354 11.262 20.397 1.00 0.00 H +ATOM 598 N SER A 52 -3.580 9.144 21.406 1.00 28.82 N +ATOM 599 CA SER A 52 -4.797 9.279 22.154 1.00 29.08 C +ATOM 600 C SER A 52 -5.543 7.940 22.354 1.00 30.15 C +ATOM 601 O SER A 52 -5.945 7.619 23.468 1.00 31.47 O +ATOM 602 CB SER A 52 -5.684 10.259 21.403 1.00 27.89 C +ATOM 603 OG SER A 52 -5.207 11.547 21.613 1.00 28.86 O +ATOM 604 NH SER A 52 -3.525 9.694 20.561 1.00 0.00 H +ATOM 605 CH SER A 52 -4.562 9.698 23.132 1.00 0.00 H +ATOM 606 CH12 SER A 52 -6.705 10.185 21.777 1.00 0.00 H +ATOM 607 CH23 SER A 52 -5.656 10.031 20.338 1.00 0.00 H +ATOM 608 OH SER A 52 -5.761 12.174 21.143 1.00 0.00 H +ATOM 609 N SER A 53 -5.749 7.202 21.266 1.00 30.80 N +ATOM 610 CA SER A 53 -6.338 5.877 21.268 1.00 31.80 C +ATOM 611 C SER A 53 -5.567 4.922 22.175 1.00 32.04 C +ATOM 612 O SER A 53 -6.164 4.202 22.948 1.00 33.30 O +ATOM 613 CB SER A 53 -6.444 5.328 19.826 1.00 32.27 C +ATOM 614 OG SER A 53 -6.985 3.994 19.781 1.00 33.19 O +ATOM 615 NH SER A 53 -5.489 7.558 20.357 1.00 0.00 H +ATOM 616 CH SER A 53 -7.350 5.965 21.664 1.00 0.00 H +ATOM 617 CH12 SER A 53 -5.458 5.335 19.362 1.00 0.00 H +ATOM 618 CH23 SER A 53 -7.069 5.993 19.230 1.00 0.00 H +ATOM 619 OH SER A 53 -7.031 3.698 18.869 1.00 0.00 H +ATOM 620 N ASP A 54 -4.242 4.886 22.090 1.00 32.23 N +ATOM 621 CA ASP A 54 -3.447 4.116 23.052 1.00 31.96 C +ATOM 622 C ASP A 54 -3.713 4.503 24.540 1.00 32.03 C +ATOM 623 O ASP A 54 -3.917 3.642 25.404 1.00 32.37 O +ATOM 624 CB ASP A 54 -1.972 4.306 22.744 1.00 31.89 C +ATOM 625 CG ASP A 54 -1.566 3.687 21.438 1.00 30.10 C +ATOM 626 OD1 ASP A 54 -2.328 2.897 20.875 1.00 31.06 O +ATOM 627 OD2 ASP A 54 -0.471 3.918 20.908 1.00 33.35 O +ATOM 628 NH ASP A 54 -3.769 5.393 21.356 1.00 0.00 H +ATOM 629 CH ASP A 54 -3.688 3.061 22.926 1.00 0.00 H +ATOM 630 CH13 ASP A 54 -1.376 3.877 23.549 1.00 0.00 H +ATOM 631 CH22 ASP A 54 -1.740 5.371 22.728 1.00 0.00 H +ATOM 632 OH2 ASP A 54 -0.404 3.429 20.084 1.00 0.00 H +ATOM 633 N ALA A 55 -3.727 5.804 24.805 1.00 30.87 N +ATOM 634 CA ALA A 55 -4.021 6.378 26.112 1.00 31.35 C +ATOM 635 C ALA A 55 -5.445 6.110 26.693 1.00 31.26 C +ATOM 636 O ALA A 55 -5.638 6.045 27.929 1.00 30.81 O +ATOM 637 CB ALA A 55 -3.732 7.859 26.069 1.00 30.00 C +ATOM 638 NH ALA A 55 -3.524 6.471 24.074 1.00 0.00 H +ATOM 639 CH ALA A 55 -3.310 5.941 26.813 1.00 0.00 H +ATOM 640 CH1 ALA A 55 -3.948 8.300 27.042 1.00 0.00 H +ATOM 641 CH2 ALA A 55 -2.682 8.018 25.824 1.00 0.00 H +ATOM 642 CH3 ALA A 55 -4.357 8.330 25.310 1.00 0.00 H +ATOM 643 N LEU A 56 -6.416 5.961 25.803 1.00 31.33 N +ATOM 644 CA LEU A 56 -7.785 5.658 26.178 1.00 31.42 C +ATOM 645 C LEU A 56 -7.917 4.150 26.427 1.00 32.41 C +ATOM 646 O LEU A 56 -8.601 3.745 27.357 1.00 32.37 O +ATOM 647 CB LEU A 56 -8.710 6.096 25.052 1.00 31.64 C +ATOM 648 CG LEU A 56 -8.911 7.598 24.938 1.00 28.09 C +ATOM 649 CD1 LEU A 56 -9.420 7.876 23.563 1.00 25.84 C +ATOM 650 CD2 LEU A 56 -9.911 8.022 25.990 1.00 26.94 C +ATOM 651 NH LEU A 56 -6.217 6.058 24.818 1.00 0.00 H +ATOM 652 CH LEU A 56 -8.040 6.200 27.089 1.00 0.00 H +ATOM 653 CH13 LEU A 56 -9.679 5.611 25.171 1.00 0.00 H +ATOM 654 CH22 LEU A 56 -8.333 5.710 24.105 1.00 0.00 H +ATOM 655 CH LEU A 56 -7.964 8.113 25.096 1.00 0.00 H +ATOM 656 CH11 LEU A 56 -9.577 8.948 23.443 1.00 0.00 H +ATOM 657 CH12 LEU A 56 -8.692 7.531 22.829 1.00 0.00 H +ATOM 658 CH13 LEU A 56 -10.364 7.352 23.411 1.00 0.00 H +ATOM 659 CH21 LEU A 56 -10.071 9.098 25.927 1.00 0.00 H +ATOM 660 CH22 LEU A 56 -10.856 7.504 25.824 1.00 0.00 H +ATOM 661 CH23 LEU A 56 -9.528 7.770 26.979 1.00 0.00 H +ATOM 662 N ASP A 57 -7.222 3.331 25.618 1.00 32.25 N +ATOM 663 CA ASP A 57 -7.119 1.872 25.872 1.00 32.38 C +ATOM 664 C ASP A 57 -6.546 1.602 27.285 1.00 33.47 C +ATOM 665 O ASP A 57 -6.987 0.664 27.989 1.00 32.03 O +ATOM 666 CB ASP A 57 -6.171 1.173 24.892 1.00 30.24 C +ATOM 667 CG ASP A 57 -6.735 1.041 23.489 1.00 32.48 C +ATOM 668 OD1 ASP A 57 -7.947 1.312 23.221 1.00 29.17 O +ATOM 669 OD2 ASP A 57 -5.970 0.689 22.578 1.00 29.91 O +ATOM 670 NH ASP A 57 -6.749 3.704 24.807 1.00 0.00 H +ATOM 671 CH ASP A 57 -8.109 1.424 25.795 1.00 0.00 H +ATOM 672 CH13 ASP A 57 -5.920 0.184 25.275 1.00 0.00 H +ATOM 673 CH22 ASP A 57 -5.227 1.716 24.853 1.00 0.00 H +ATOM 674 OH2 ASP A 57 -6.455 0.647 21.751 1.00 0.00 H +ATOM 675 N LYS A 58 -5.513 2.377 27.645 1.00 33.71 N +ATOM 676 CA LYS A 58 -4.815 2.171 28.915 1.00 34.58 C +ATOM 677 C LYS A 58 -5.720 2.429 30.103 1.00 34.23 C +ATOM 678 O LYS A 58 -5.817 1.615 31.005 1.00 35.90 O +ATOM 679 CB LYS A 58 -3.560 3.044 28.997 1.00 34.28 C +ATOM 680 CG LYS A 58 -2.589 2.486 30.007 1.00 38.51 C +ATOM 681 CD LYS A 58 -1.189 3.106 29.938 1.00 42.90 C +ATOM 682 CE LYS A 58 -0.368 2.602 31.139 1.00 45.91 C +ATOM 683 NZ LYS A 58 1.037 3.136 31.258 1.00 49.59 N +ATOM 684 NH LYS A 58 -5.203 3.120 27.035 1.00 0.00 H +ATOM 685 CH LYS A 58 -4.499 1.129 28.957 1.00 0.00 H +ATOM 686 CH13 LYS A 58 -3.841 4.057 29.285 1.00 0.00 H +ATOM 687 CH22 LYS A 58 -3.082 3.085 28.018 1.00 0.00 H +ATOM 688 CH13 LYS A 58 -2.513 1.406 29.877 1.00 0.00 H +ATOM 689 CH22 LYS A 58 -2.994 2.620 31.010 1.00 0.00 H +ATOM 690 CH13 LYS A 58 -1.270 4.192 29.984 1.00 0.00 H +ATOM 691 CH22 LYS A 58 -0.702 2.801 29.012 1.00 0.00 H +ATOM 692 CH12 LYS A 58 -0.338 1.513 31.122 1.00 0.00 H +ATOM 693 CH23 LYS A 58 -0.912 2.813 32.060 1.00 0.00 H +ATOM 694 NH1 LYS A 58 1.479 2.741 32.076 1.00 0.00 H +ATOM 695 NH2 LYS A 58 1.565 2.883 30.435 1.00 0.00 H +ATOM 696 N ILE A 59 -6.376 3.574 30.112 1.00 34.44 N +ATOM 697 CA ILE A 59 -7.287 3.883 31.190 1.00 34.74 C +ATOM 698 C ILE A 59 -8.453 2.877 31.275 1.00 35.17 C +ATOM 699 O ILE A 59 -8.777 2.385 32.386 1.00 34.54 O +ATOM 700 CB ILE A 59 -7.722 5.421 31.197 1.00 35.05 C +ATOM 701 CG1 ILE A 59 -8.337 5.815 32.553 1.00 36.22 C +ATOM 702 CG2 ILE A 59 -8.685 5.786 30.068 1.00 30.98 C +ATOM 703 CD1 ILE A 59 -7.574 5.357 33.801 1.00 37.22 C +ATOM 704 NH ILE A 59 -6.242 4.239 29.363 1.00 0.00 H +ATOM 705 CH ILE A 59 -6.713 3.740 32.105 1.00 0.00 H +ATOM 706 CH ILE A 59 -6.819 6.017 31.062 1.00 0.00 H +ATOM 707 CH13 ILE A 59 -9.362 5.447 32.603 1.00 0.00 H +ATOM 708 CH12 ILE A 59 -8.467 6.897 32.588 1.00 0.00 H +ATOM 709 CH21 ILE A 59 -8.938 6.844 30.134 1.00 0.00 H +ATOM 710 CH22 ILE A 59 -8.212 5.585 29.107 1.00 0.00 H +ATOM 711 CH23 ILE A 59 -9.593 5.190 30.157 1.00 0.00 H +ATOM 712 CH11 ILE A 59 -8.102 5.692 34.694 1.00 0.00 H +ATOM 713 CH12 ILE A 59 -7.506 4.269 33.807 1.00 0.00 H +ATOM 714 CH13 ILE A 59 -6.571 5.783 33.791 1.00 0.00 H +ATOM 715 N ARG A 60 -9.032 2.527 30.124 1.00 35.31 N +ATOM 716 CA ARG A 60 -10.097 1.529 30.087 1.00 36.30 C +ATOM 717 C ARG A 60 -9.602 0.196 30.711 1.00 36.98 C +ATOM 718 O ARG A 60 -10.274 -0.413 31.567 1.00 37.15 O +ATOM 719 CB ARG A 60 -10.552 1.315 28.658 1.00 36.17 C +ATOM 720 CG ARG A 60 -11.722 0.353 28.529 1.00 38.66 C +ATOM 721 CD ARG A 60 -12.198 0.189 27.099 1.00 44.64 C +ATOM 722 NE ARG A 60 -11.154 -0.386 26.240 1.00 50.00 N +ATOM 723 CZ ARG A 60 -11.172 -0.384 24.901 1.00 51.74 C +ATOM 724 NH1 ARG A 60 -12.199 0.177 24.252 1.00 52.19 N +ATOM 725 NH2 ARG A 60 -10.159 -0.950 24.218 1.00 49.51 N +ATOM 726 NH ARG A 60 -8.735 2.955 29.259 1.00 0.00 H +ATOM 727 CH ARG A 60 -10.941 1.896 30.671 1.00 0.00 H +ATOM 728 CH13 ARG A 60 -9.715 0.949 28.063 1.00 0.00 H +ATOM 729 CH22 ARG A 60 -10.822 2.274 28.217 1.00 0.00 H +ATOM 730 CH13 ARG A 60 -12.548 0.703 29.148 1.00 0.00 H +ATOM 731 CH22 ARG A 60 -11.437 -0.620 28.929 1.00 0.00 H +ATOM 732 CH12 ARG A 60 -12.499 1.159 26.704 1.00 0.00 H +ATOM 733 CH23 ARG A 60 -13.078 -0.455 27.081 1.00 0.00 H +ATOM 734 NH ARG A 60 -10.380 -0.806 26.734 1.00 0.00 H +ATOM 735 NH11 ARG A 60 -12.217 0.181 23.242 1.00 0.00 H +ATOM 736 NH12 ARG A 60 -12.956 0.597 24.772 1.00 0.00 H +ATOM 737 NH2 ARG A 60 -10.169 -0.950 23.208 1.00 0.00 H +ATOM 738 N TYR A 61 -8.427 -0.260 30.308 1.00 36.50 N +ATOM 739 CA TYR A 61 -7.885 -1.484 30.877 1.00 36.98 C +ATOM 740 C TYR A 61 -7.650 -1.406 32.400 1.00 37.85 C +ATOM 741 O TYR A 61 -8.094 -2.280 33.156 1.00 37.85 O +ATOM 742 CB TYR A 61 -6.598 -1.853 30.156 1.00 37.23 C +ATOM 743 CG TYR A 61 -5.886 -3.029 30.778 1.00 37.53 C +ATOM 744 CD1 TYR A 61 -6.355 -4.321 30.572 1.00 34.85 C +ATOM 745 CD2 TYR A 61 -4.747 -2.840 31.599 1.00 38.49 C +ATOM 746 CE1 TYR A 61 -5.713 -5.403 31.117 1.00 35.22 C +ATOM 747 CE2 TYR A 61 -4.087 -3.936 32.177 1.00 36.10 C +ATOM 748 CZ TYR A 61 -4.585 -5.218 31.927 1.00 36.05 C +ATOM 749 OH TYR A 61 -3.959 -6.352 32.452 1.00 38.54 O +ATOM 750 NH TYR A 61 -7.905 0.242 29.604 1.00 0.00 H +ATOM 751 CH TYR A 61 -8.606 -2.281 30.694 1.00 0.00 H +ATOM 752 CH13 TYR A 61 -5.931 -0.991 30.143 1.00 0.00 H +ATOM 753 CH22 TYR A 61 -6.819 -2.075 29.112 1.00 0.00 H +ATOM 754 CH1 TYR A 61 -7.239 -4.486 29.974 1.00 0.00 H +ATOM 755 CH2 TYR A 61 -4.376 -1.843 31.787 1.00 0.00 H +ATOM 756 CH1 TYR A 61 -6.077 -6.401 30.922 1.00 0.00 H +ATOM 757 CH2 TYR A 61 -3.217 -3.777 32.797 1.00 0.00 H +ATOM 758 OH TYR A 61 -3.206 -6.085 32.984 1.00 0.00 H +ATOM 759 N GLU A 62 -6.968 -0.354 32.843 1.00 37.96 N +ATOM 760 CA GLU A 62 -6.749 -0.131 34.262 1.00 39.50 C +ATOM 761 C GLU A 62 -8.031 -0.038 35.116 1.00 40.25 C +ATOM 762 O GLU A 62 -8.022 -0.390 36.300 1.00 40.10 O +ATOM 763 CB GLU A 62 -5.922 1.131 34.457 1.00 38.99 C +ATOM 764 CG GLU A 62 -4.425 0.900 34.521 1.00 41.81 C +ATOM 765 CD GLU A 62 -3.635 2.173 34.808 1.00 45.50 C +ATOM 766 OE1 GLU A 62 -4.122 3.018 35.589 1.00 47.05 O +ATOM 767 OE2 GLU A 62 -2.510 2.345 34.248 1.00 48.96 O +ATOM 768 NH GLU A 62 -6.588 0.314 32.188 1.00 0.00 H +ATOM 769 CH GLU A 62 -6.163 -0.969 34.639 1.00 0.00 H +ATOM 770 CH13 GLU A 62 -6.248 1.639 35.364 1.00 0.00 H +ATOM 771 CH22 GLU A 62 -6.145 1.836 33.656 1.00 0.00 H +ATOM 772 CH13 GLU A 62 -4.085 0.467 33.580 1.00 0.00 H +ATOM 773 CH22 GLU A 62 -4.206 0.157 35.288 1.00 0.00 H +ATOM 774 OH2 GLU A 62 -2.139 3.186 34.526 1.00 0.00 H +ATOM 775 N SER A 63 -9.132 0.416 34.522 1.00 41.25 N +ATOM 776 CA SER A 63 -10.392 0.562 35.280 1.00 42.25 C +ATOM 777 C SER A 63 -11.178 -0.722 35.511 1.00 42.82 C +ATOM 778 O SER A 63 -12.075 -0.743 36.363 1.00 43.26 O +ATOM 779 CB SER A 63 -11.310 1.578 34.645 1.00 42.25 C +ATOM 780 OG SER A 63 -11.722 1.114 33.357 1.00 38.45 O +ATOM 781 NH SER A 63 -9.112 0.665 33.543 1.00 0.00 H +ATOM 782 CH SER A 63 -10.125 0.949 36.263 1.00 0.00 H +ATOM 783 CH12 SER A 63 -10.783 2.526 34.538 1.00 0.00 H +ATOM 784 CH23 SER A 63 -12.187 1.720 35.277 1.00 0.00 H +ATOM 785 OH SER A 63 -12.306 1.761 32.955 1.00 0.00 H +ATOM 786 N LEU A 64 -10.849 -1.775 34.756 1.00 43.43 N +ATOM 787 CA LEU A 64 -11.424 -3.108 34.964 1.00 43.80 C +ATOM 788 C LEU A 64 -11.062 -3.661 36.325 1.00 44.35 C +ATOM 789 O LEU A 64 -11.905 -4.241 36.996 1.00 45.22 O +ATOM 790 CB LEU A 64 -10.945 -4.074 33.896 1.00 43.72 C +ATOM 791 CG LEU A 64 -11.345 -3.651 32.510 1.00 43.68 C +ATOM 792 CD1 LEU A 64 -10.838 -4.689 31.548 1.00 43.46 C +ATOM 793 CD2 LEU A 64 -12.867 -3.536 32.508 1.00 45.83 C +ATOM 794 NH LEU A 64 -10.180 -1.670 34.007 1.00 0.00 H +ATOM 795 CH LEU A 64 -12.509 -3.031 34.899 1.00 0.00 H +ATOM 796 CH13 LEU A 64 -11.344 -5.067 34.101 1.00 0.00 H +ATOM 797 CH22 LEU A 64 -9.860 -4.163 33.949 1.00 0.00 H +ATOM 798 CH LEU A 64 -10.901 -2.683 32.277 1.00 0.00 H +ATOM 799 CH11 LEU A 64 -11.114 -4.409 30.531 1.00 0.00 H +ATOM 800 CH12 LEU A 64 -9.753 -4.756 31.624 1.00 0.00 H +ATOM 801 CH13 LEU A 64 -11.279 -5.656 31.790 1.00 0.00 H +ATOM 802 CH21 LEU A 64 -13.207 -3.230 31.519 1.00 0.00 H +ATOM 803 CH22 LEU A 64 -13.305 -4.502 32.760 1.00 0.00 H +ATOM 804 CH23 LEU A 64 -13.177 -2.794 33.244 1.00 0.00 H +ATOM 805 N THR A 65 -9.817 -3.469 36.739 1.00 44.84 N +ATOM 806 CA THR A 65 -9.399 -3.894 38.063 1.00 45.39 C +ATOM 807 C THR A 65 -9.380 -2.751 39.059 1.00 45.62 C +ATOM 808 O THR A 65 -8.930 -2.922 40.180 1.00 46.50 O +ATOM 809 CB THR A 65 -8.017 -4.538 38.018 1.00 45.83 C +ATOM 810 OG1 THR A 65 -7.125 -3.663 37.318 1.00 45.97 O +ATOM 811 CG2 THR A 65 -8.022 -5.846 37.201 1.00 45.46 C +ATOM 812 NH THR A 65 -9.146 -3.022 36.131 1.00 0.00 H +ATOM 813 CH THR A 65 -10.109 -4.641 38.418 1.00 0.00 H +ATOM 814 CH THR A 65 -7.652 -4.723 39.028 1.00 0.00 H +ATOM 815 OH1 THR A 65 -6.251 -4.058 37.283 1.00 0.00 H +ATOM 816 CH21 THR A 65 -7.019 -6.274 37.193 1.00 0.00 H +ATOM 817 CH22 THR A 65 -8.715 -6.555 37.653 1.00 0.00 H +ATOM 818 CH23 THR A 65 -8.335 -5.635 36.178 1.00 0.00 H +ATOM 819 N ASP A 66 -9.846 -1.574 38.667 1.00 45.97 N +ATOM 820 CA ASP A 66 -9.965 -0.449 39.614 1.00 45.63 C +ATOM 821 C ASP A 66 -10.981 0.576 39.125 1.00 45.33 C +ATOM 822 O ASP A 66 -10.610 1.625 38.607 1.00 44.22 O +ATOM 823 CB ASP A 66 -8.612 0.226 39.876 1.00 45.52 C +ATOM 824 CG ASP A 66 -8.668 1.184 41.037 1.00 47.02 C +ATOM 825 OD1 ASP A 66 -9.812 1.476 41.484 1.00 47.01 O +ATOM 826 OD2 ASP A 66 -7.632 1.680 41.581 1.00 47.88 O +ATOM 827 NH ASP A 66 -10.126 -1.436 37.707 1.00 0.00 H +ATOM 828 CH ASP A 66 -10.326 -0.849 40.562 1.00 0.00 H +ATOM 829 CH13 ASP A 66 -8.294 0.760 38.981 1.00 0.00 H +ATOM 830 CH22 ASP A 66 -7.858 -0.537 40.071 1.00 0.00 H +ATOM 831 OH2 ASP A 66 -7.894 2.262 42.298 1.00 0.00 H +ATOM 832 N PRO A 67 -12.266 0.261 39.270 1.00 45.26 N +ATOM 833 CA PRO A 67 -13.334 1.164 38.818 1.00 45.30 C +ATOM 834 C PRO A 67 -13.210 2.634 39.295 1.00 44.71 C +ATOM 835 O PRO A 67 -13.799 3.512 38.647 1.00 44.53 O +ATOM 836 CB PRO A 67 -14.600 0.476 39.366 1.00 45.27 C +ATOM 837 CG PRO A 67 -14.242 -0.975 39.240 1.00 45.42 C +ATOM 838 CD PRO A 67 -12.822 -0.984 39.835 1.00 45.47 C +ATOM 839 CH PRO A 67 -13.369 1.149 37.729 1.00 0.00 H +ATOM 840 CH13 PRO A 67 -15.441 0.696 38.708 1.00 0.00 H +ATOM 841 CH22 PRO A 67 -14.716 0.726 40.421 1.00 0.00 H +ATOM 842 CH13 PRO A 67 -14.189 -1.239 38.184 1.00 0.00 H +ATOM 843 CH22 PRO A 67 -14.901 -1.562 39.879 1.00 0.00 H +ATOM 844 CH13 PRO A 67 -12.888 -0.886 40.919 1.00 0.00 H +ATOM 845 CH22 PRO A 67 -12.272 -1.835 39.434 1.00 0.00 H +ATOM 846 N SER A 68 -12.458 2.895 40.374 1.00 44.27 N +ATOM 847 CA SER A 68 -12.327 4.272 40.893 1.00 44.04 C +ATOM 848 C SER A 68 -11.469 5.186 39.986 1.00 43.56 C +ATOM 849 O SER A 68 -11.565 6.414 40.037 1.00 43.51 O +ATOM 850 CB SER A 68 -11.841 4.290 42.345 1.00 43.71 C +ATOM 851 OG SER A 68 -10.440 4.092 42.438 1.00 45.40 O +ATOM 852 NH SER A 68 -11.971 2.145 40.844 1.00 0.00 H +ATOM 853 CH SER A 68 -13.331 4.697 40.898 1.00 0.00 H +ATOM 854 CH12 SER A 68 -12.355 3.512 42.909 1.00 0.00 H +ATOM 855 CH23 SER A 68 -12.104 5.243 42.803 1.00 0.00 H +ATOM 856 OH SER A 68 -10.174 4.110 43.360 1.00 0.00 H +ATOM 857 N LYS A 69 -10.661 4.562 39.135 1.00 43.11 N +ATOM 858 CA LYS A 69 -9.876 5.253 38.109 1.00 42.44 C +ATOM 859 C LYS A 69 -10.709 6.073 37.121 1.00 41.75 C +ATOM 860 O LYS A 69 -10.176 6.995 36.493 1.00 41.95 O +ATOM 861 CB LYS A 69 -8.962 4.268 37.379 1.00 42.15 C +ATOM 862 CG LYS A 69 -7.660 4.136 38.129 1.00 43.58 C +ATOM 863 CD LYS A 69 -6.901 2.887 37.843 1.00 41.95 C +ATOM 864 CE LYS A 69 -5.696 2.915 38.737 1.00 37.82 C +ATOM 865 NZ LYS A 69 -4.705 2.022 38.152 1.00 39.79 N +ATOM 866 NH LYS A 69 -10.564 3.558 39.175 1.00 0.00 H +ATOM 867 CH LYS A 69 -9.227 5.956 38.631 1.00 0.00 H +ATOM 868 CH13 LYS A 69 -8.765 4.634 36.371 1.00 0.00 H +ATOM 869 CH22 LYS A 69 -9.449 3.294 37.323 1.00 0.00 H +ATOM 870 CH13 LYS A 69 -7.852 4.204 39.200 1.00 0.00 H +ATOM 871 CH22 LYS A 69 -7.030 4.999 37.913 1.00 0.00 H +ATOM 872 CH13 LYS A 69 -6.579 2.889 36.802 1.00 0.00 H +ATOM 873 CH22 LYS A 69 -7.517 2.023 38.093 1.00 0.00 H +ATOM 874 CH12 LYS A 69 -5.971 2.553 39.728 1.00 0.00 H +ATOM 875 CH23 LYS A 69 -5.295 3.928 38.773 1.00 0.00 H +ATOM 876 NH1 LYS A 69 -3.876 2.015 38.729 1.00 0.00 H +ATOM 877 NH2 LYS A 69 -5.084 1.088 38.096 1.00 0.00 H +ATOM 878 N LEU A 70 -12.000 5.757 36.996 1.00 40.49 N +ATOM 879 CA LEU A 70 -12.895 6.543 36.129 1.00 40.34 C +ATOM 880 C LEU A 70 -13.701 7.659 36.858 1.00 39.76 C +ATOM 881 O LEU A 70 -14.513 8.343 36.234 1.00 38.82 O +ATOM 882 CB LEU A 70 -13.822 5.629 35.319 1.00 39.45 C +ATOM 883 CG LEU A 70 -13.137 4.848 34.202 1.00 41.23 C +ATOM 884 CD1 LEU A 70 -14.137 3.880 33.503 1.00 41.48 C +ATOM 885 CD2 LEU A 70 -12.466 5.773 33.200 1.00 41.12 C +ATOM 886 NH LEU A 70 -12.378 4.968 37.500 1.00 0.00 H +ATOM 887 CH LEU A 70 -12.255 7.049 35.406 1.00 0.00 H +ATOM 888 CH13 LEU A 70 -14.635 6.221 34.899 1.00 0.00 H +ATOM 889 CH22 LEU A 70 -14.321 4.932 35.993 1.00 0.00 H +ATOM 890 CH LEU A 70 -12.357 4.239 34.659 1.00 0.00 H +ATOM 891 CH11 LEU A 70 -13.623 3.336 32.711 1.00 0.00 H +ATOM 892 CH12 LEU A 70 -14.530 3.173 34.234 1.00 0.00 H +ATOM 893 CH13 LEU A 70 -14.959 4.453 33.075 1.00 0.00 H +ATOM 894 CH21 LEU A 70 -11.989 5.180 32.420 1.00 0.00 H +ATOM 895 CH22 LEU A 70 -13.213 6.428 32.752 1.00 0.00 H +ATOM 896 CH23 LEU A 70 -11.713 6.376 33.708 1.00 0.00 H +ATOM 897 N ASP A 71 -13.462 7.836 38.163 1.00 39.65 N +ATOM 898 CA ASP A 71 -14.099 8.938 38.897 1.00 40.16 C +ATOM 899 C ASP A 71 -13.715 10.304 38.343 1.00 40.41 C +ATOM 900 O ASP A 71 -14.393 11.297 38.605 1.00 39.90 O +ATOM 901 CB ASP A 71 -13.738 8.920 40.362 1.00 39.39 C +ATOM 902 CG ASP A 71 -14.237 7.699 41.077 1.00 40.10 C +ATOM 903 OD1 ASP A 71 -15.131 6.967 40.566 1.00 39.00 O +ATOM 904 OD2 ASP A 71 -13.760 7.404 42.187 1.00 38.79 O +ATOM 905 NH ASP A 71 -12.839 7.209 38.652 1.00 0.00 H +ATOM 906 CH ASP A 71 -15.180 8.826 38.810 1.00 0.00 H +ATOM 907 CH13 ASP A 71 -14.139 9.811 40.845 1.00 0.00 H +ATOM 908 CH22 ASP A 71 -12.655 8.985 40.469 1.00 0.00 H +ATOM 909 OH2 ASP A 71 -14.178 6.604 42.513 1.00 0.00 H +ATOM 910 N SER A 72 -12.600 10.355 37.624 1.00 40.83 N +ATOM 911 CA SER A 72 -12.159 11.609 36.983 1.00 41.39 C +ATOM 912 C SER A 72 -12.871 11.830 35.622 1.00 41.77 C +ATOM 913 O SER A 72 -12.652 12.857 34.954 1.00 42.43 O +ATOM 914 CB SER A 72 -10.631 11.640 36.849 1.00 40.64 C +ATOM 915 OG SER A 72 -10.116 10.387 36.435 1.00 40.06 O +ATOM 916 NH SER A 72 -12.036 9.525 37.507 1.00 0.00 H +ATOM 917 CH SER A 72 -12.446 12.430 37.639 1.00 0.00 H +ATOM 918 CH12 SER A 72 -10.189 11.916 37.806 1.00 0.00 H +ATOM 919 CH23 SER A 72 -10.346 12.406 36.128 1.00 0.00 H +ATOM 920 OH SER A 72 -9.160 10.442 36.362 1.00 0.00 H +ATOM 921 N GLY A 73 -13.720 10.866 35.242 1.00 41.29 N +ATOM 922 CA GLY A 73 -14.561 10.975 34.068 1.00 42.30 C +ATOM 923 C GLY A 73 -14.724 9.649 33.343 1.00 42.89 C +ATOM 924 O GLY A 73 -13.729 8.997 33.001 1.00 43.03 O +ATOM 925 NH GLY A 73 -13.794 10.016 35.783 1.00 0.00 H +ATOM 926 CH13 GLY A 73 -14.137 11.711 33.385 1.00 0.00 H +ATOM 927 CH22 GLY A 73 -15.542 11.352 34.359 1.00 0.00 H +ATOM 928 N LYS A 74 -15.973 9.233 33.123 1.00 43.41 N +ATOM 929 CA LYS A 74 -16.242 7.951 32.451 1.00 44.15 C +ATOM 930 C LYS A 74 -16.060 7.989 30.927 1.00 42.66 C +ATOM 931 O LYS A 74 -15.782 6.963 30.322 1.00 41.79 O +ATOM 932 CB LYS A 74 -17.657 7.426 32.777 1.00 45.01 C +ATOM 933 CG LYS A 74 -17.943 7.063 34.268 1.00 50.94 C +ATOM 934 CD LYS A 74 -18.064 5.520 34.498 1.00 57.78 C +ATOM 935 CE LYS A 74 -17.970 5.143 36.004 1.00 60.07 C +ATOM 936 NZ LYS A 74 -17.029 3.997 36.315 1.00 60.60 N +ATOM 937 NH LYS A 74 -16.754 9.801 33.419 1.00 0.00 H +ATOM 938 CH LYS A 74 -15.530 7.225 32.843 1.00 0.00 H +ATOM 939 CH13 LYS A 74 -17.872 6.561 32.149 1.00 0.00 H +ATOM 940 CH22 LYS A 74 -18.396 8.151 32.436 1.00 0.00 H +ATOM 941 CH13 LYS A 74 -18.863 7.550 34.589 1.00 0.00 H +ATOM 942 CH22 LYS A 74 -17.147 7.462 34.897 1.00 0.00 H +ATOM 943 CH13 LYS A 74 -17.275 5.008 33.946 1.00 0.00 H +ATOM 944 CH22 LYS A 74 -19.013 5.167 34.094 1.00 0.00 H +ATOM 945 CH12 LYS A 74 -18.965 4.904 36.379 1.00 0.00 H +ATOM 946 CH23 LYS A 74 -17.672 6.021 36.578 1.00 0.00 H +ATOM 947 NH1 LYS A 74 -17.030 3.821 37.309 1.00 0.00 H +ATOM 948 NH2 LYS A 74 -17.335 3.168 35.826 1.00 0.00 H +ATOM 949 N GLU A 75 -16.267 9.156 30.305 1.00 41.75 N +ATOM 950 CA GLU A 75 -16.387 9.240 28.835 1.00 40.72 C +ATOM 951 C GLU A 75 -15.010 9.097 28.175 1.00 39.42 C +ATOM 952 O GLU A 75 -14.088 9.788 28.544 1.00 39.22 O +ATOM 953 CB GLU A 75 -17.049 10.557 28.379 1.00 41.31 C +ATOM 954 CG GLU A 75 -18.508 10.756 28.802 1.00 42.91 C +ATOM 955 CD GLU A 75 -18.671 11.494 30.122 0.30 44.13 C +ATOM 956 OE1 GLU A 75 -17.651 11.856 30.769 0.30 43.63 O +ATOM 957 OE2 GLU A 75 -19.841 11.714 30.512 0.30 45.36 O +ATOM 958 NH GLU A 75 -16.345 10.008 30.842 1.00 0.00 H +ATOM 959 CH GLU A 75 -17.012 8.413 28.498 1.00 0.00 H +ATOM 960 CH13 GLU A 75 -16.974 10.640 27.295 1.00 0.00 H +ATOM 961 CH22 GLU A 75 -16.454 11.399 28.732 1.00 0.00 H +ATOM 962 CH13 GLU A 75 -19.001 9.786 28.867 1.00 0.00 H +ATOM 963 CH22 GLU A 75 -19.041 11.294 28.019 1.00 0.00 H +ATOM 964 OH2 GLU A 75 -19.817 12.182 31.350 1.00 0.00 H +ATOM 965 N LEU A 76 -14.885 8.184 27.219 1.00 37.70 N +ATOM 966 CA LEU A 76 -13.623 7.925 26.538 1.00 36.02 C +ATOM 967 C LEU A 76 -13.737 8.359 25.086 1.00 35.19 C +ATOM 968 O LEU A 76 -14.388 7.698 24.269 1.00 35.54 O +ATOM 969 CB LEU A 76 -13.254 6.440 26.650 1.00 35.61 C +ATOM 970 CG LEU A 76 -13.163 5.879 28.078 1.00 34.97 C +ATOM 971 CD1 LEU A 76 -12.631 4.438 28.084 1.00 31.83 C +ATOM 972 CD2 LEU A 76 -12.295 6.784 28.907 1.00 35.05 C +ATOM 973 NH LEU A 76 -15.685 7.635 26.937 1.00 0.00 H +ATOM 974 CH LEU A 76 -12.842 8.515 27.017 1.00 0.00 H +ATOM 975 CH13 LEU A 76 -12.311 6.264 26.133 1.00 0.00 H +ATOM 976 CH22 LEU A 76 -13.966 5.848 26.076 1.00 0.00 H +ATOM 977 CH LEU A 76 -14.164 5.876 28.509 1.00 0.00 H +ATOM 978 CH11 LEU A 76 -12.580 4.073 29.110 1.00 0.00 H +ATOM 979 CH12 LEU A 76 -13.300 3.801 27.505 1.00 0.00 H +ATOM 980 CH13 LEU A 76 -11.635 4.416 27.641 1.00 0.00 H +ATOM 981 CH21 LEU A 76 -12.226 6.392 29.922 1.00 0.00 H +ATOM 982 CH22 LEU A 76 -11.298 6.834 28.469 1.00 0.00 H +ATOM 983 CH23 LEU A 76 -12.731 7.783 28.933 1.00 0.00 H +ATOM 984 N HIS A 77 -13.110 9.469 24.755 1.00 34.10 N +ATOM 985 CA HIS A 77 -13.318 10.064 23.436 1.00 34.39 C +ATOM 986 C HIS A 77 -12.158 10.958 23.070 1.00 32.87 C +ATOM 987 O HIS A 77 -11.280 11.187 23.900 1.00 31.92 O +ATOM 988 CB HIS A 77 -14.638 10.859 23.377 1.00 34.53 C +ATOM 989 CG HIS A 77 -14.659 12.084 24.252 1.00 39.68 C +ATOM 990 ND1 HIS A 77 -15.382 12.154 25.425 1.00 44.18 N +ATOM 991 CD2 HIS A 77 -14.055 13.288 24.120 1.00 44.19 C +ATOM 992 CE1 HIS A 77 -15.226 13.346 25.968 1.00 44.17 C +ATOM 993 NE2 HIS A 77 -14.412 14.048 25.205 1.00 44.85 N +ATOM 994 NH HIS A 77 -12.484 9.911 25.413 1.00 0.00 H +ATOM 995 CH HIS A 77 -13.372 9.259 22.703 1.00 0.00 H +ATOM 996 CH13 HIS A 77 -15.466 10.205 23.651 1.00 0.00 H +ATOM 997 CH22 HIS A 77 -14.840 11.148 22.346 1.00 0.00 H +ATOM 998 NH1 HIS A 77 -15.919 11.357 25.736 1.00 0.00 H +ATOM 999 CH2 HIS A 77 -13.428 13.487 23.263 1.00 0.00 H +ATOM 1000 CH1 HIS A 77 -15.734 13.590 26.889 1.00 0.00 H +ATOM 1001 N ILE A 78 -12.183 11.404 21.804 1.00 31.74 N +ATOM 1002 CA ILE A 78 -11.198 12.268 21.135 1.00 31.07 C +ATOM 1003 C ILE A 78 -11.940 13.434 20.447 1.00 30.97 C +ATOM 1004 O ILE A 78 -12.913 13.210 19.702 1.00 31.27 O +ATOM 1005 CB ILE A 78 -10.390 11.480 20.069 1.00 30.07 C +ATOM 1006 CG1 ILE A 78 -9.774 10.231 20.682 1.00 28.92 C +ATOM 1007 CG2 ILE A 78 -9.306 12.413 19.399 1.00 30.85 C +ATOM 1008 CD1 ILE A 78 -8.808 9.494 19.751 1.00 24.55 C +ATOM 1009 NH ILE A 78 -12.945 11.147 21.193 1.00 0.00 H +ATOM 1010 CH ILE A 78 -10.511 12.671 21.879 1.00 0.00 H +ATOM 1011 CH ILE A 78 -11.084 11.163 19.291 1.00 0.00 H +ATOM 1012 CH13 ILE A 78 -10.568 9.551 20.991 1.00 0.00 H +ATOM 1013 CH12 ILE A 78 -9.255 10.498 21.603 1.00 0.00 H +ATOM 1014 CH21 ILE A 78 -8.748 11.846 18.654 1.00 0.00 H +ATOM 1015 CH22 ILE A 78 -9.800 13.257 18.917 1.00 0.00 H +ATOM 1016 CH23 ILE A 78 -8.621 12.781 20.163 1.00 0.00 H +ATOM 1017 CH11 ILE A 78 -8.411 8.616 20.260 1.00 0.00 H +ATOM 1018 CH12 ILE A 78 -9.337 9.183 18.850 1.00 0.00 H +ATOM 1019 CH13 ILE A 78 -7.987 10.158 19.479 1.00 0.00 H +ATOM 1020 N ASN A 79 -11.485 14.664 20.709 1.00 30.81 N +ATOM 1021 CA ASN A 79 -11.982 15.892 20.057 1.00 30.40 C +ATOM 1022 C ASN A 79 -10.856 16.530 19.254 1.00 30.53 C +ATOM 1023 O ASN A 79 -9.712 16.578 19.736 1.00 29.49 O +ATOM 1024 CB ASN A 79 -12.489 16.908 21.102 1.00 30.27 C +ATOM 1025 CG ASN A 79 -13.711 16.388 21.892 1.00 29.32 C +ATOM 1026 OD1 ASN A 79 -13.930 16.755 23.067 1.00 30.35 O +ATOM 1027 ND2 ASN A 79 -14.531 15.563 21.238 1.00 23.92 N +ATOM 1028 NH ASN A 79 -10.753 14.797 21.393 1.00 0.00 H +ATOM 1029 CH ASN A 79 -12.799 15.634 19.384 1.00 0.00 H +ATOM 1030 CH13 ASN A 79 -12.751 17.841 20.603 1.00 0.00 H +ATOM 1031 CH22 ASN A 79 -11.683 17.146 21.796 1.00 0.00 H +ATOM 1032 NH21 ASN A 79 -15.347 15.190 21.701 1.00 0.00 H +ATOM 1033 NH22 ASN A 79 -14.335 15.312 20.280 1.00 0.00 H +ATOM 1034 N LEU A 80 -11.173 16.925 18.020 1.00 29.67 N +ATOM 1035 CA LEU A 80 -10.290 17.741 17.181 1.00 30.31 C +ATOM 1036 C LEU A 80 -10.841 19.134 17.086 1.00 29.86 C +ATOM 1037 O LEU A 80 -11.939 19.343 16.628 1.00 30.62 O +ATOM 1038 CB LEU A 80 -10.071 17.132 15.781 1.00 30.00 C +ATOM 1039 CG LEU A 80 -9.792 15.629 15.767 1.00 30.48 C +ATOM 1040 CD1 LEU A 80 -9.898 15.086 14.356 1.00 33.98 C +ATOM 1041 CD2 LEU A 80 -8.468 15.282 16.425 1.00 27.70 C +ATOM 1042 NH LEU A 80 -12.062 16.662 17.618 1.00 0.00 H +ATOM 1043 CH LEU A 80 -9.320 17.799 17.675 1.00 0.00 H +ATOM 1044 CH13 LEU A 80 -9.254 17.655 15.284 1.00 0.00 H +ATOM 1045 CH22 LEU A 80 -10.939 17.344 15.156 1.00 0.00 H +ATOM 1046 CH LEU A 80 -10.577 15.152 16.354 1.00 0.00 H +ATOM 1047 CH11 LEU A 80 -9.697 14.015 14.362 1.00 0.00 H +ATOM 1048 CH12 LEU A 80 -10.902 15.264 13.972 1.00 0.00 H +ATOM 1049 CH13 LEU A 80 -9.171 15.588 13.717 1.00 0.00 H +ATOM 1050 CH21 LEU A 80 -8.316 14.203 16.390 1.00 0.00 H +ATOM 1051 CH22 LEU A 80 -7.657 15.780 15.895 1.00 0.00 H +ATOM 1052 CH23 LEU A 80 -8.480 15.613 17.463 1.00 0.00 H +ATOM 1053 N ILE A 81 -10.085 20.093 17.572 1.00 31.05 N +ATOM 1054 CA ILE A 81 -10.567 21.455 17.673 1.00 31.18 C +ATOM 1055 C ILE A 81 -9.667 22.425 16.918 1.00 31.79 C +ATOM 1056 O ILE A 81 -8.612 22.791 17.443 1.00 31.57 O +ATOM 1057 CB ILE A 81 -10.654 21.915 19.155 1.00 31.53 C +ATOM 1058 CG1 ILE A 81 -11.371 20.871 20.002 1.00 29.58 C +ATOM 1059 CG2 ILE A 81 -11.338 23.371 19.262 1.00 30.56 C +ATOM 1060 CD1 ILE A 81 -11.437 21.238 21.430 1.00 29.19 C +ATOM 1061 NH ILE A 81 -9.147 19.887 17.884 1.00 0.00 H +ATOM 1062 CH ILE A 81 -11.565 21.501 17.238 1.00 0.00 H +ATOM 1063 CH ILE A 81 -9.635 22.002 19.533 1.00 0.00 H +ATOM 1064 CH13 ILE A 81 -10.866 19.911 19.898 1.00 0.00 H +ATOM 1065 CH12 ILE A 81 -12.381 20.725 19.619 1.00 0.00 H +ATOM 1066 CH21 ILE A 81 -11.389 23.673 20.308 1.00 0.00 H +ATOM 1067 CH22 ILE A 81 -10.743 24.094 18.704 1.00 0.00 H +ATOM 1068 CH23 ILE A 81 -12.345 23.331 18.847 1.00 0.00 H +ATOM 1069 CH11 ILE A 81 -11.959 20.457 21.983 1.00 0.00 H +ATOM 1070 CH12 ILE A 81 -10.427 21.349 21.824 1.00 0.00 H +ATOM 1071 CH13 ILE A 81 -11.974 22.180 21.539 1.00 0.00 H +ATOM 1072 N PRO A 82 -10.126 22.903 15.745 1.00 31.73 N +ATOM 1073 CA PRO A 82 -9.431 23.946 15.007 1.00 32.50 C +ATOM 1074 C PRO A 82 -9.836 25.338 15.508 1.00 33.34 C +ATOM 1075 O PRO A 82 -10.987 25.587 15.850 1.00 33.79 O +ATOM 1076 CB PRO A 82 -9.958 23.749 13.567 1.00 32.23 C +ATOM 1077 CG PRO A 82 -11.246 23.110 13.712 1.00 30.80 C +ATOM 1078 CD PRO A 82 -11.376 22.523 15.065 1.00 31.35 C +ATOM 1079 CH PRO A 82 -8.351 23.809 15.054 1.00 0.00 H +ATOM 1080 CH13 PRO A 82 -9.285 23.087 13.023 1.00 0.00 H +ATOM 1081 CH22 PRO A 82 -10.088 24.722 13.093 1.00 0.00 H +ATOM 1082 CH13 PRO A 82 -11.347 22.324 12.964 1.00 0.00 H +ATOM 1083 CH22 PRO A 82 -12.036 23.846 13.558 1.00 0.00 H +ATOM 1084 CH13 PRO A 82 -12.220 22.983 15.578 1.00 0.00 H +ATOM 1085 CH22 PRO A 82 -11.427 21.437 14.984 1.00 0.00 H +ATOM 1086 N ASN A 83 -8.881 26.249 15.519 1.00 35.03 N +ATOM 1087 CA ASN A 83 -9.155 27.645 15.822 1.00 35.60 C +ATOM 1088 C ASN A 83 -8.323 28.591 14.965 1.00 37.12 C +ATOM 1089 O ASN A 83 -7.127 28.813 15.260 1.00 35.40 O +ATOM 1090 CB ASN A 83 -8.912 27.967 17.283 1.00 35.41 C +ATOM 1091 CG ASN A 83 -9.417 29.374 17.651 1.00 34.27 C +ATOM 1092 OD1 ASN A 83 -9.060 30.353 17.010 1.00 31.65 O +ATOM 1093 ND2 ASN A 83 -10.255 29.459 18.675 1.00 28.51 N +ATOM 1094 NH ASN A 83 -7.928 25.984 15.313 1.00 0.00 H +ATOM 1095 CH ASN A 83 -10.207 27.835 15.607 1.00 0.00 H +ATOM 1096 CH13 ASN A 83 -7.846 27.897 17.497 1.00 0.00 H +ATOM 1097 CH22 ASN A 83 -9.414 27.227 17.906 1.00 0.00 H +ATOM 1098 NH21 ASN A 83 -10.617 30.358 18.958 1.00 0.00 H +ATOM 1099 NH22 ASN A 83 -10.532 28.624 19.172 1.00 0.00 H +ATOM 1100 N LYS A 84 -8.972 29.185 13.951 1.00 38.95 N +ATOM 1101 CA LYS A 84 -8.268 30.013 12.955 1.00 41.47 C +ATOM 1102 C LYS A 84 -7.704 31.248 13.591 1.00 42.83 C +ATOM 1103 O LYS A 84 -6.645 31.712 13.194 1.00 43.63 O +ATOM 1104 CB LYS A 84 -9.155 30.393 11.757 1.00 41.23 C +ATOM 1105 CG LYS A 84 -9.184 29.350 10.611 1.00 44.12 C +ATOM 1106 CD LYS A 84 -10.564 29.203 9.966 1.00 49.13 C +ATOM 1107 CE LYS A 84 -10.617 28.047 8.968 1.00 52.34 C +ATOM 1108 NZ LYS A 84 -10.127 28.466 7.603 1.00 56.34 N +ATOM 1109 NH LYS A 84 -9.971 29.071 13.855 1.00 0.00 H +ATOM 1110 CH LYS A 84 -7.431 29.428 12.573 1.00 0.00 H +ATOM 1111 CH13 LYS A 84 -8.832 31.356 11.360 1.00 0.00 H +ATOM 1112 CH22 LYS A 84 -10.172 30.575 12.105 1.00 0.00 H +ATOM 1113 CH13 LYS A 84 -8.858 28.383 10.994 1.00 0.00 H +ATOM 1114 CH22 LYS A 84 -8.456 29.629 9.849 1.00 0.00 H +ATOM 1115 CH13 LYS A 84 -10.828 30.131 9.460 1.00 0.00 H +ATOM 1116 CH22 LYS A 84 -11.312 29.046 10.743 1.00 0.00 H +ATOM 1117 CH12 LYS A 84 -11.641 27.682 8.890 1.00 0.00 H +ATOM 1118 CH23 LYS A 84 -10.006 27.222 9.335 1.00 0.00 H +ATOM 1119 NH1 LYS A 84 -10.176 27.680 6.971 1.00 0.00 H +ATOM 1120 NH2 LYS A 84 -10.706 29.215 7.252 1.00 0.00 H +ATOM 1121 N GLN A 85 -8.405 31.761 14.594 1.00 45.03 N +ATOM 1122 CA GLN A 85 -8.030 32.999 15.250 1.00 47.16 C +ATOM 1123 C GLN A 85 -6.741 32.870 16.076 1.00 47.17 C +ATOM 1124 O GLN A 85 -5.938 33.818 16.095 1.00 48.23 O +ATOM 1125 CB GLN A 85 -9.191 33.552 16.094 1.00 48.76 C +ATOM 1126 CG GLN A 85 -8.828 34.813 16.938 1.00 54.54 C +ATOM 1127 CD GLN A 85 -10.051 35.563 17.516 1.00 62.05 C +ATOM 1128 OE1 GLN A 85 -11.154 34.993 17.665 1.00 64.41 O +ATOM 1129 NE2 GLN A 85 -9.849 36.843 17.849 1.00 63.26 N +ATOM 1130 NH GLN A 85 -9.232 31.287 14.926 1.00 0.00 H +ATOM 1131 CH GLN A 85 -7.833 33.728 14.464 1.00 0.00 H +ATOM 1132 CH13 GLN A 85 -9.561 32.769 16.756 1.00 0.00 H +ATOM 1133 CH22 GLN A 85 -10.033 33.784 15.442 1.00 0.00 H +ATOM 1134 CH13 GLN A 85 -8.239 35.498 16.329 1.00 0.00 H +ATOM 1135 CH22 GLN A 85 -8.164 34.524 17.752 1.00 0.00 H +ATOM 1136 NH21 GLN A 85 -10.606 37.391 18.232 1.00 0.00 H +ATOM 1137 NH22 GLN A 85 -8.939 37.262 17.717 1.00 0.00 H +ATOM 1138 N ASP A 86 -6.534 31.733 16.757 1.00 46.00 N +ATOM 1139 CA ASP A 86 -5.255 31.500 17.432 1.00 44.50 C +ATOM 1140 C ASP A 86 -4.287 30.742 16.552 1.00 42.71 C +ATOM 1141 O ASP A 86 -3.134 30.577 16.949 1.00 43.18 O +ATOM 1142 CB ASP A 86 -5.395 30.725 18.747 1.00 45.11 C +ATOM 1143 CG ASP A 86 -6.498 31.248 19.629 1.00 47.20 C +ATOM 1144 OD1 ASP A 86 -6.769 32.476 19.638 1.00 49.02 O +ATOM 1145 OD2 ASP A 86 -7.149 30.479 20.357 1.00 48.46 O +ATOM 1146 NH ASP A 86 -7.261 31.034 16.806 1.00 0.00 H +ATOM 1147 CH ASP A 86 -4.813 32.470 17.659 1.00 0.00 H +ATOM 1148 CH13 ASP A 86 -4.450 30.760 19.290 1.00 0.00 H +ATOM 1149 CH22 ASP A 86 -5.574 29.672 18.529 1.00 0.00 H +ATOM 1150 OH2 ASP A 86 -7.806 30.980 20.846 1.00 0.00 H +ATOM 1151 N ARG A 87 -4.767 30.270 15.392 1.00 40.15 N +ATOM 1152 CA ARG A 87 -4.039 29.371 14.499 1.00 37.33 C +ATOM 1153 C ARG A 87 -3.599 28.097 15.208 1.00 35.73 C +ATOM 1154 O ARG A 87 -2.431 27.764 15.190 1.00 34.16 O +ATOM 1155 CB ARG A 87 -2.813 30.073 13.913 1.00 38.17 C +ATOM 1156 CG ARG A 87 -2.439 29.588 12.535 1.00 39.09 C +ATOM 1157 CD ARG A 87 -1.024 29.781 12.216 1.00 42.06 C +ATOM 1158 NE ARG A 87 -0.749 31.111 11.680 1.00 46.02 N +ATOM 1159 CZ ARG A 87 0.454 31.713 11.756 1.00 50.34 C +ATOM 1160 NH1 ARG A 87 1.503 31.117 12.350 1.00 48.86 N +ATOM 1161 NH2 ARG A 87 0.614 32.921 11.229 1.00 51.64 N +ATOM 1162 NH ARG A 87 -5.692 30.534 15.084 1.00 0.00 H +ATOM 1163 CH ARG A 87 -4.700 29.095 13.678 1.00 0.00 H +ATOM 1164 CH13 ARG A 87 -1.965 29.941 14.585 1.00 0.00 H +ATOM 1165 CH22 ARG A 87 -2.992 31.148 13.882 1.00 0.00 H +ATOM 1166 CH13 ARG A 87 -3.051 30.101 11.793 1.00 0.00 H +ATOM 1167 CH22 ARG A 87 -2.690 28.531 12.443 1.00 0.00 H +ATOM 1168 CH12 ARG A 87 -0.709 29.027 11.494 1.00 0.00 H +ATOM 1169 CH23 ARG A 87 -0.425 29.621 13.113 1.00 0.00 H +ATOM 1170 NH ARG A 87 -1.522 31.582 11.233 1.00 0.00 H +ATOM 1171 NH11 ARG A 87 2.394 31.590 12.394 1.00 0.00 H +ATOM 1172 NH12 ARG A 87 1.399 30.196 12.752 1.00 0.00 H +ATOM 1173 NH2 ARG A 87 1.512 33.380 11.281 1.00 0.00 H +ATOM 1174 N THR A 88 -4.532 27.404 15.850 1.00 34.17 N +ATOM 1175 CA THR A 88 -4.198 26.208 16.584 1.00 33.25 C +ATOM 1176 C THR A 88 -5.071 25.080 16.134 1.00 33.12 C +ATOM 1177 O THR A 88 -6.222 25.298 15.786 1.00 33.74 O +ATOM 1178 CB THR A 88 -4.362 26.385 18.114 1.00 33.32 C +ATOM 1179 OG1 THR A 88 -5.691 26.811 18.436 1.00 34.95 O +ATOM 1180 CG2 THR A 88 -3.407 27.504 18.719 1.00 30.84 C +ATOM 1181 NH THR A 88 -5.494 27.712 15.829 1.00 0.00 H +ATOM 1182 CH THR A 88 -3.160 25.950 16.373 1.00 0.00 H +ATOM 1183 CH THR A 88 -4.160 25.435 18.609 1.00 0.00 H +ATOM 1184 OH1 THR A 88 -5.773 26.915 19.387 1.00 0.00 H +ATOM 1185 CH21 THR A 88 -3.570 27.579 19.794 1.00 0.00 H +ATOM 1186 CH22 THR A 88 -2.368 27.238 18.527 1.00 0.00 H +ATOM 1187 CH23 THR A 88 -3.628 28.463 18.251 1.00 0.00 H +ATOM 1188 N LEU A 89 -4.511 23.877 16.144 1.00 31.54 N +ATOM 1189 CA LEU A 89 -5.302 22.663 16.097 1.00 30.69 C +ATOM 1190 C LEU A 89 -5.020 21.895 17.387 1.00 30.40 C +ATOM 1191 O LEU A 89 -3.863 21.645 17.743 1.00 30.38 O +ATOM 1192 CB LEU A 89 -4.961 21.815 14.858 1.00 29.98 C +ATOM 1193 CG LEU A 89 -5.700 20.488 14.716 1.00 28.41 C +ATOM 1194 CD1 LEU A 89 -7.168 20.789 14.482 1.00 24.60 C +ATOM 1195 CD2 LEU A 89 -5.094 19.660 13.594 1.00 25.29 C +ATOM 1196 NH LEU A 89 -3.506 23.788 16.185 1.00 0.00 H +ATOM 1197 CH LEU A 89 -6.359 22.929 16.066 1.00 0.00 H +ATOM 1198 CH13 LEU A 89 -3.887 21.632 14.833 1.00 0.00 H +ATOM 1199 CH22 LEU A 89 -5.119 22.412 13.960 1.00 0.00 H +ATOM 1200 CH LEU A 89 -5.603 19.934 15.649 1.00 0.00 H +ATOM 1201 CH11 LEU A 89 -7.719 19.854 14.377 1.00 0.00 H +ATOM 1202 CH12 LEU A 89 -7.564 21.350 15.328 1.00 0.00 H +ATOM 1203 CH13 LEU A 89 -7.278 21.379 13.572 1.00 0.00 H +ATOM 1204 CH21 LEU A 89 -5.633 18.717 13.506 1.00 0.00 H +ATOM 1205 CH22 LEU A 89 -5.168 20.209 12.655 1.00 0.00 H +ATOM 1206 CH23 LEU A 89 -4.046 19.460 13.815 1.00 0.00 H +ATOM 1207 N THR A 90 -6.083 21.525 18.090 1.00 30.29 N +ATOM 1208 CA THR A 90 -5.952 20.884 19.378 1.00 29.11 C +ATOM 1209 C THR A 90 -6.561 19.516 19.292 1.00 29.05 C +ATOM 1210 O THR A 90 -7.641 19.328 18.711 1.00 27.70 O +ATOM 1211 CB THR A 90 -6.609 21.730 20.448 1.00 29.37 C +ATOM 1212 OG1 THR A 90 -5.934 23.009 20.565 1.00 31.77 O +ATOM 1213 CG2 THR A 90 -6.428 21.089 21.828 1.00 29.36 C +ATOM 1214 NH THR A 90 -7.011 21.690 17.727 1.00 0.00 H +ATOM 1215 CH THR A 90 -4.892 20.782 19.613 1.00 0.00 H +ATOM 1216 CH THR A 90 -7.667 21.873 20.228 1.00 0.00 H +ATOM 1217 OH1 THR A 90 -6.360 23.535 21.246 1.00 0.00 H +ATOM 1218 CH21 THR A 90 -6.907 21.711 22.584 1.00 0.00 H +ATOM 1219 CH22 THR A 90 -6.883 20.099 21.832 1.00 0.00 H +ATOM 1220 CH23 THR A 90 -5.365 21.000 22.051 1.00 0.00 H +ATOM 1221 N ILE A 91 -5.802 18.553 19.790 1.00 29.52 N +ATOM 1222 CA ILE A 91 -6.188 17.123 19.840 1.00 30.06 C +ATOM 1223 C ILE A 91 -6.407 16.774 21.304 1.00 29.70 C +ATOM 1224 O ILE A 91 -5.451 16.667 22.082 1.00 28.21 O +ATOM 1225 CB ILE A 91 -5.098 16.181 19.208 1.00 29.94 C +ATOM 1226 CG1 ILE A 91 -4.952 16.462 17.697 1.00 30.98 C +ATOM 1227 CG2 ILE A 91 -5.443 14.685 19.457 1.00 28.84 C +ATOM 1228 CD1 ILE A 91 -4.133 17.719 17.365 1.00 30.04 C +ATOM 1229 NH ILE A 91 -4.892 18.772 20.170 1.00 0.00 H +ATOM 1230 CH ILE A 91 -7.126 16.991 19.301 1.00 0.00 H +ATOM 1231 CH ILE A 91 -4.143 16.395 19.688 1.00 0.00 H +ATOM 1232 CH13 ILE A 91 -5.942 16.547 17.248 1.00 0.00 H +ATOM 1233 CH12 ILE A 91 -4.500 15.597 17.211 1.00 0.00 H +ATOM 1234 CH21 ILE A 91 -4.674 14.055 19.010 1.00 0.00 H +ATOM 1235 CH22 ILE A 91 -5.489 14.496 20.529 1.00 0.00 H +ATOM 1236 CH23 ILE A 91 -6.408 14.454 19.006 1.00 0.00 H +ATOM 1237 CH11 ILE A 91 -4.079 17.843 16.283 1.00 0.00 H +ATOM 1238 CH12 ILE A 91 -4.612 18.593 17.807 1.00 0.00 H +ATOM 1239 CH13 ILE A 91 -3.126 17.614 17.769 1.00 0.00 H +ATOM 1240 N VAL A 92 -7.684 16.619 21.634 1.00 29.94 N +ATOM 1241 CA VAL A 92 -8.151 16.358 22.994 1.00 30.84 C +ATOM 1242 C VAL A 92 -8.593 14.906 23.215 1.00 30.34 C +ATOM 1243 O VAL A 92 -9.399 14.341 22.432 1.00 29.20 O +ATOM 1244 CB VAL A 92 -9.358 17.261 23.353 1.00 30.96 C +ATOM 1245 CG1 VAL A 92 -9.722 17.109 24.873 1.00 31.17 C +ATOM 1246 CG2 VAL A 92 -9.062 18.718 22.979 1.00 31.08 C +ATOM 1247 NH VAL A 92 -8.400 16.680 20.924 1.00 0.00 H +ATOM 1248 CH VAL A 92 -7.338 16.579 23.685 1.00 0.00 H +ATOM 1249 CH VAL A 92 -10.214 16.929 22.766 1.00 0.00 H +ATOM 1250 CH11 VAL A 92 -10.572 17.750 25.109 1.00 0.00 H +ATOM 1251 CH12 VAL A 92 -9.980 16.071 25.083 1.00 0.00 H +ATOM 1252 CH13 VAL A 92 -8.867 17.401 25.483 1.00 0.00 H +ATOM 1253 CH21 VAL A 92 -9.918 19.341 23.237 1.00 0.00 H +ATOM 1254 CH22 VAL A 92 -8.185 19.063 23.526 1.00 0.00 H +ATOM 1255 CH23 VAL A 92 -8.872 18.787 21.908 1.00 0.00 H +ATOM 1256 N ASP A 93 -8.130 14.323 24.328 1.00 30.35 N +ATOM 1257 CA ASP A 93 -8.598 12.987 24.702 1.00 29.22 C +ATOM 1258 C ASP A 93 -8.859 12.887 26.196 1.00 30.13 C +ATOM 1259 O ASP A 93 -8.323 13.688 26.973 1.00 30.11 O +ATOM 1260 CB ASP A 93 -7.653 11.885 24.170 1.00 29.00 C +ATOM 1261 CG ASP A 93 -6.321 11.848 24.882 1.00 28.03 C +ATOM 1262 OD1 ASP A 93 -6.301 11.431 26.053 1.00 24.05 O +ATOM 1263 OD2 ASP A 93 -5.250 12.211 24.343 1.00 29.23 O +ATOM 1264 NH ASP A 93 -7.459 14.805 24.909 1.00 0.00 H +ATOM 1265 CH ASP A 93 -9.558 12.842 24.206 1.00 0.00 H +ATOM 1266 CH13 ASP A 93 -7.489 12.033 23.103 1.00 0.00 H +ATOM 1267 CH22 ASP A 93 -8.140 10.914 24.263 1.00 0.00 H +ATOM 1268 OH2 ASP A 93 -4.527 12.107 24.966 1.00 0.00 H +ATOM 1269 N THR A 94 -9.694 11.926 26.612 1.00 29.86 N +ATOM 1270 CA THR A 94 -9.865 11.653 28.074 1.00 29.49 C +ATOM 1271 C THR A 94 -9.213 10.336 28.485 1.00 29.69 C +ATOM 1272 O THR A 94 -9.776 9.534 29.275 1.00 28.79 O +ATOM 1273 CB THR A 94 -11.336 11.624 28.404 1.00 29.93 C +ATOM 1274 OG1 THR A 94 -11.973 10.692 27.504 1.00 28.44 O +ATOM 1275 CG2 THR A 94 -11.967 12.969 28.023 1.00 27.40 C +ATOM 1276 NH THR A 94 -10.212 11.381 25.938 1.00 0.00 H +ATOM 1277 CH THR A 94 -9.398 12.462 28.636 1.00 0.00 H +ATOM 1278 CH THR A 94 -11.515 11.370 29.449 1.00 0.00 H +ATOM 1279 OH1 THR A 94 -12.913 10.655 27.694 1.00 0.00 H +ATOM 1280 CH21 THR A 94 -13.031 12.952 28.260 1.00 0.00 H +ATOM 1281 CH22 THR A 94 -11.483 13.769 28.583 1.00 0.00 H +ATOM 1282 CH23 THR A 94 -11.836 13.143 26.955 1.00 0.00 H +ATOM 1283 N GLY A 95 -8.019 10.121 27.934 1.00 29.89 N +ATOM 1284 CA GLY A 95 -7.232 8.922 28.183 1.00 30.11 C +ATOM 1285 C GLY A 95 -6.444 9.029 29.473 1.00 30.79 C +ATOM 1286 O GLY A 95 -6.666 9.931 30.276 1.00 31.33 O +ATOM 1287 NH GLY A 95 -7.620 10.808 27.310 1.00 0.00 H +ATOM 1288 CH13 GLY A 95 -6.546 8.759 27.352 1.00 0.00 H +ATOM 1289 CH22 GLY A 95 -7.894 8.058 28.233 1.00 0.00 H +ATOM 1290 N ILE A 96 -5.501 8.125 29.677 1.00 30.13 N +ATOM 1291 CA ILE A 96 -4.841 8.026 30.981 1.00 29.89 C +ATOM 1292 C ILE A 96 -4.055 9.285 31.467 1.00 30.56 C +ATOM 1293 O ILE A 96 -3.865 9.484 32.669 1.00 30.05 O +ATOM 1294 CB ILE A 96 -3.932 6.766 31.010 1.00 28.78 C +ATOM 1295 CG1 ILE A 96 -3.578 6.400 32.452 1.00 28.35 C +ATOM 1296 CG2 ILE A 96 -2.705 6.940 30.078 1.00 26.75 C +ATOM 1297 CD1 ILE A 96 -3.514 4.919 32.637 1.00 27.67 C +ATOM 1298 NH ILE A 96 -5.232 7.498 28.932 1.00 0.00 H +ATOM 1299 CH ILE A 96 -5.630 7.854 31.713 1.00 0.00 H +ATOM 1300 CH ILE A 96 -4.521 5.941 30.609 1.00 0.00 H +ATOM 1301 CH13 ILE A 96 -4.326 6.818 33.126 1.00 0.00 H +ATOM 1302 CH12 ILE A 96 -2.615 6.840 32.712 1.00 0.00 H +ATOM 1303 CH21 ILE A 96 -2.087 6.043 30.119 1.00 0.00 H +ATOM 1304 CH22 ILE A 96 -3.045 7.100 29.055 1.00 0.00 H +ATOM 1305 CH23 ILE A 96 -2.119 7.799 30.404 1.00 0.00 H +ATOM 1306 CH11 ILE A 96 -3.260 4.692 33.673 1.00 0.00 H +ATOM 1307 CH12 ILE A 96 -4.482 4.480 32.396 1.00 0.00 H +ATOM 1308 CH13 ILE A 96 -2.753 4.502 31.977 1.00 0.00 H +ATOM 1309 N GLY A 97 -3.592 10.108 30.530 1.00 30.51 N +ATOM 1310 CA GLY A 97 -2.804 11.268 30.882 1.00 31.17 C +ATOM 1311 C GLY A 97 -1.380 10.888 31.210 1.00 31.30 C +ATOM 1312 O GLY A 97 -0.982 9.715 31.168 1.00 31.22 O +ATOM 1313 NH GLY A 97 -3.790 9.927 29.556 1.00 0.00 H +ATOM 1314 CH13 GLY A 97 -3.254 11.765 31.741 1.00 0.00 H +ATOM 1315 CH22 GLY A 97 -2.809 11.975 30.053 1.00 0.00 H +ATOM 1316 N MET A 98 -0.606 11.917 31.507 1.00 32.17 N +ATOM 1317 CA MET A 98 0.796 11.757 31.864 1.00 32.59 C +ATOM 1318 C MET A 98 1.130 12.458 33.188 1.00 32.77 C +ATOM 1319 O MET A 98 0.589 13.545 33.523 1.00 32.69 O +ATOM 1320 CB MET A 98 1.692 12.283 30.735 1.00 32.78 C +ATOM 1321 CG MET A 98 1.514 11.608 29.411 1.00 31.24 C +ATOM 1322 SD MET A 98 2.323 12.442 28.046 1.00 28.77 S +ATOM 1323 CE MET A 98 1.031 13.622 27.487 1.00 31.02 C +ATOM 1324 NH MET A 98 -0.983 12.854 31.491 1.00 0.00 H +ATOM 1325 CH MET A 98 0.995 10.692 31.985 1.00 0.00 H +ATOM 1326 CH13 MET A 98 2.736 12.209 31.040 1.00 0.00 H +ATOM 1327 CH22 MET A 98 1.532 13.355 30.617 1.00 0.00 H +ATOM 1328 CH12 MET A 98 0.450 11.511 29.195 1.00 0.00 H +ATOM 1329 CH23 MET A 98 1.880 10.583 29.476 1.00 0.00 H +ATOM 1330 CH1 MET A 98 1.407 14.201 26.644 1.00 0.00 H +ATOM 1331 CH2 MET A 98 0.142 13.070 27.180 1.00 0.00 H +ATOM 1332 CH3 MET A 98 0.775 14.296 28.305 1.00 0.00 H +ATOM 1333 N THR A 99 2.017 11.826 33.950 1.00 31.94 N +ATOM 1334 CA THR A 99 2.559 12.422 35.159 1.00 31.55 C +ATOM 1335 C THR A 99 3.748 13.343 34.874 1.00 31.87 C +ATOM 1336 O THR A 99 4.315 13.336 33.807 1.00 32.42 O +ATOM 1337 CB THR A 99 3.029 11.333 36.098 1.00 31.35 C +ATOM 1338 OG1 THR A 99 4.060 10.569 35.443 1.00 29.95 O +ATOM 1339 CG2 THR A 99 1.922 10.373 36.360 1.00 29.87 C +ATOM 1340 NH THR A 99 2.335 10.902 33.695 1.00 0.00 H +ATOM 1341 CH THR A 99 1.775 12.999 35.651 1.00 0.00 H +ATOM 1342 CH THR A 99 3.398 11.760 37.030 1.00 0.00 H +ATOM 1343 OH1 THR A 99 4.366 9.874 36.030 1.00 0.00 H +ATOM 1344 CH21 THR A 99 2.270 9.593 37.037 1.00 0.00 H +ATOM 1345 CH22 THR A 99 1.083 10.900 36.814 1.00 0.00 H +ATOM 1346 CH23 THR A 99 1.601 9.922 35.421 1.00 0.00 H +ATOM 1347 N LYS A 100 4.156 14.113 35.870 1.00 32.74 N +ATOM 1348 CA LYS A 100 5.352 14.949 35.737 1.00 32.19 C +ATOM 1349 C LYS A 100 6.595 14.147 35.351 1.00 31.69 C +ATOM 1350 O LYS A 100 7.406 14.598 34.515 1.00 28.97 O +ATOM 1351 CB LYS A 100 5.615 15.698 37.037 1.00 32.39 C +ATOM 1352 CG LYS A 100 6.605 16.814 36.869 1.00 35.27 C +ATOM 1353 CD LYS A 100 6.949 17.449 38.166 1.00 38.51 C +ATOM 1354 CE LYS A 100 7.612 18.775 37.919 1.00 44.24 C +ATOM 1355 NZ LYS A 100 8.458 19.196 39.123 1.00 48.05 N +ATOM 1356 NH LYS A 100 3.641 14.131 36.739 1.00 0.00 H +ATOM 1357 CH LYS A 100 5.166 15.684 34.954 1.00 0.00 H +ATOM 1358 CH13 LYS A 100 5.981 15.000 37.790 1.00 0.00 H +ATOM 1359 CH22 LYS A 100 4.677 16.100 37.419 1.00 0.00 H +ATOM 1360 CH13 LYS A 100 6.193 17.565 36.195 1.00 0.00 H +ATOM 1361 CH22 LYS A 100 7.511 16.428 36.403 1.00 0.00 H +ATOM 1362 CH13 LYS A 100 7.629 16.801 38.719 1.00 0.00 H +ATOM 1363 CH22 LYS A 100 6.040 17.600 38.748 1.00 0.00 H +ATOM 1364 CH12 LYS A 100 6.851 19.531 37.728 1.00 0.00 H +ATOM 1365 CH23 LYS A 100 8.247 18.704 37.036 1.00 0.00 H +ATOM 1366 NH1 LYS A 100 8.893 20.088 38.934 1.00 0.00 H +ATOM 1367 NH2 LYS A 100 7.868 19.276 39.939 1.00 0.00 H +ATOM 1368 N ALA A 101 6.759 12.965 35.970 1.00 31.85 N +ATOM 1369 CA ALA A 101 7.930 12.114 35.642 1.00 32.04 C +ATOM 1370 C ALA A 101 7.895 11.615 34.195 1.00 31.89 C +ATOM 1371 O ALA A 101 8.939 11.452 33.558 1.00 32.04 O +ATOM 1372 CB ALA A 101 8.074 10.940 36.625 1.00 32.36 C +ATOM 1373 NH ALA A 101 6.086 12.657 36.657 1.00 0.00 H +ATOM 1374 CH ALA A 101 8.820 12.735 35.748 1.00 0.00 H +ATOM 1375 CH1 ALA A 101 8.942 10.341 36.351 1.00 0.00 H +ATOM 1376 CH2 ALA A 101 8.204 11.326 37.636 1.00 0.00 H +ATOM 1377 CH3 ALA A 101 7.178 10.320 36.585 1.00 0.00 H +ATOM 1378 N ASP A 102 6.692 11.390 33.663 1.00 32.01 N +ATOM 1379 CA ASP A 102 6.552 11.081 32.231 1.00 31.31 C +ATOM 1380 C ASP A 102 7.180 12.200 31.396 1.00 31.61 C +ATOM 1381 O ASP A 102 8.089 11.982 30.543 1.00 30.22 O +ATOM 1382 CB ASP A 102 5.061 10.939 31.874 1.00 31.20 C +ATOM 1383 CG ASP A 102 4.483 9.533 32.222 1.00 31.42 C +ATOM 1384 OD1 ASP A 102 5.273 8.543 32.326 1.00 27.47 O +ATOM 1385 OD2 ASP A 102 3.245 9.344 32.398 1.00 30.01 O +ATOM 1386 NH ASP A 102 5.867 11.431 34.244 1.00 0.00 H +ATOM 1387 CH ASP A 102 7.063 10.143 32.015 1.00 0.00 H +ATOM 1388 CH13 ASP A 102 4.923 11.134 30.810 1.00 0.00 H +ATOM 1389 CH22 ASP A 102 4.489 11.705 32.397 1.00 0.00 H +ATOM 1390 OH2 ASP A 102 3.088 8.419 32.602 1.00 0.00 H +ATOM 1391 N LEU A 103 6.673 13.409 31.676 1.00 31.91 N +ATOM 1392 CA LEU A 103 6.946 14.622 30.902 1.00 32.01 C +ATOM 1393 C LEU A 103 8.420 14.960 30.897 1.00 32.50 C +ATOM 1394 O LEU A 103 8.948 15.292 29.858 1.00 31.59 O +ATOM 1395 CB LEU A 103 6.138 15.816 31.430 1.00 30.99 C +ATOM 1396 CG LEU A 103 4.643 15.846 31.222 1.00 31.70 C +ATOM 1397 CD1 LEU A 103 4.014 17.161 31.840 1.00 26.35 C +ATOM 1398 CD2 LEU A 103 4.295 15.610 29.705 1.00 30.45 C +ATOM 1399 NH LEU A 103 6.057 13.527 32.468 1.00 0.00 H +ATOM 1400 CH LEU A 103 6.640 14.439 29.872 1.00 0.00 H +ATOM 1401 CH13 LEU A 103 6.569 16.738 31.039 1.00 0.00 H +ATOM 1402 CH22 LEU A 103 6.352 15.948 32.491 1.00 0.00 H +ATOM 1403 CH LEU A 103 4.228 15.005 31.777 1.00 0.00 H +ATOM 1404 CH11 LEU A 103 2.936 17.160 31.678 1.00 0.00 H +ATOM 1405 CH12 LEU A 103 4.220 17.195 32.910 1.00 0.00 H +ATOM 1406 CH13 LEU A 103 4.452 18.035 31.359 1.00 0.00 H +ATOM 1407 CH21 LEU A 103 3.213 15.635 29.572 1.00 0.00 H +ATOM 1408 CH22 LEU A 103 4.753 16.393 29.101 1.00 0.00 H +ATOM 1409 CH23 LEU A 103 4.677 14.639 29.391 1.00 0.00 H +ATOM 1410 N ILE A 104 9.058 14.875 32.068 1.00 34.39 N +ATOM 1411 CA ILE A 104 10.440 15.319 32.264 1.00 35.25 C +ATOM 1412 C ILE A 104 11.432 14.213 31.945 1.00 37.20 C +ATOM 1413 O ILE A 104 12.410 14.458 31.203 1.00 38.13 O +ATOM 1414 CB ILE A 104 10.628 15.831 33.700 1.00 35.00 C +ATOM 1415 CG1 ILE A 104 9.816 17.117 33.872 1.00 34.37 C +ATOM 1416 CG2 ILE A 104 12.139 15.988 34.072 1.00 34.75 C +ATOM 1417 CD1 ILE A 104 9.688 17.565 35.260 1.00 33.14 C +ATOM 1418 NH ILE A 104 8.586 14.489 32.873 1.00 0.00 H +ATOM 1419 CH ILE A 104 10.628 16.148 31.582 1.00 0.00 H +ATOM 1420 CH ILE A 104 10.203 15.084 34.371 1.00 0.00 H +ATOM 1421 CH13 ILE A 104 8.823 16.977 33.445 1.00 0.00 H +ATOM 1422 CH12 ILE A 104 10.266 17.911 33.276 1.00 0.00 H +ATOM 1423 CH21 ILE A 104 12.226 16.352 35.096 1.00 0.00 H +ATOM 1424 CH22 ILE A 104 12.637 15.022 33.987 1.00 0.00 H +ATOM 1425 CH23 ILE A 104 12.609 16.699 33.393 1.00 0.00 H +ATOM 1426 CH11 ILE A 104 9.099 18.482 35.294 1.00 0.00 H +ATOM 1427 CH12 ILE A 104 9.191 16.793 35.847 1.00 0.00 H +ATOM 1428 CH13 ILE A 104 10.678 17.755 35.674 1.00 0.00 H +ATOM 1429 N ASN A 105 11.182 13.003 32.476 1.00 38.64 N +ATOM 1430 CA ASN A 105 12.106 11.877 32.298 1.00 39.37 C +ATOM 1431 C ASN A 105 11.653 10.646 31.511 1.00 38.65 C +ATOM 1432 O ASN A 105 12.294 10.288 30.522 1.00 36.93 O +ATOM 1433 CB ASN A 105 12.609 11.390 33.652 1.00 41.10 C +ATOM 1434 CG ASN A 105 13.436 12.415 34.338 1.00 46.36 C +ATOM 1435 OD1 ASN A 105 14.376 12.949 33.744 1.00 53.07 O +ATOM 1436 ND2 ASN A 105 13.088 12.737 35.593 1.00 51.01 N +ATOM 1437 NH ASN A 105 10.340 12.851 33.013 1.00 0.00 H +ATOM 1438 CH ASN A 105 12.975 12.274 31.773 1.00 0.00 H +ATOM 1439 CH13 ASN A 105 13.197 10.482 33.515 1.00 0.00 H +ATOM 1440 CH22 ASN A 105 11.759 11.129 34.282 1.00 0.00 H +ATOM 1441 NH21 ASN A 105 13.619 13.429 36.103 1.00 0.00 H +ATOM 1442 NH22 ASN A 105 12.295 12.288 36.028 1.00 0.00 H +ATOM 1443 N ASN A 106 10.621 9.964 32.015 1.00 37.98 N +ATOM 1444 CA ASN A 106 10.245 8.619 31.540 1.00 38.63 C +ATOM 1445 C ASN A 106 10.113 8.512 30.046 1.00 37.72 C +ATOM 1446 O ASN A 106 10.662 7.604 29.443 1.00 36.82 O +ATOM 1447 CB ASN A 106 8.903 8.135 32.100 1.00 38.93 C +ATOM 1448 CG ASN A 106 8.880 7.977 33.626 1.00 41.89 C +ATOM 1449 OD1 ASN A 106 9.928 7.898 34.299 1.00 41.66 O +ATOM 1450 ND2 ASN A 106 7.640 7.886 34.181 1.00 44.67 N +ATOM 1451 NH ASN A 106 10.061 10.367 32.753 1.00 0.00 H +ATOM 1452 CH ASN A 106 11.017 7.920 31.862 1.00 0.00 H +ATOM 1453 CH13 ASN A 106 8.639 7.186 31.634 1.00 0.00 H +ATOM 1454 CH22 ASN A 106 8.115 8.824 31.796 1.00 0.00 H +ATOM 1455 NH21 ASN A 106 7.541 7.780 35.181 1.00 0.00 H +ATOM 1456 NH22 ASN A 106 6.820 7.924 33.593 1.00 0.00 H +ATOM 1457 N LEU A 107 9.359 9.438 29.457 1.00 37.43 N +ATOM 1458 CA LEU A 107 8.982 9.348 28.045 1.00 37.34 C +ATOM 1459 C LEU A 107 10.170 9.520 27.110 1.00 37.01 C +ATOM 1460 O LEU A 107 10.269 8.807 26.132 1.00 37.49 O +ATOM 1461 CB LEU A 107 7.835 10.315 27.706 1.00 36.42 C +ATOM 1462 CG LEU A 107 6.515 9.975 28.395 1.00 36.11 C +ATOM 1463 CD1 LEU A 107 5.486 11.007 28.094 1.00 35.91 C +ATOM 1464 CD2 LEU A 107 6.011 8.589 27.995 1.00 36.79 C +ATOM 1465 NH LEU A 107 9.029 10.232 29.986 1.00 0.00 H +ATOM 1466 CH LEU A 107 8.600 8.340 27.886 1.00 0.00 H +ATOM 1467 CH13 LEU A 107 7.685 10.334 26.627 1.00 0.00 H +ATOM 1468 CH22 LEU A 107 8.129 11.331 27.969 1.00 0.00 H +ATOM 1469 CH LEU A 107 6.687 9.974 29.471 1.00 0.00 H +ATOM 1470 CH11 LEU A 107 4.553 10.747 28.594 1.00 0.00 H +ATOM 1471 CH12 LEU A 107 5.830 11.978 28.450 1.00 0.00 H +ATOM 1472 CH13 LEU A 107 5.321 11.053 27.018 1.00 0.00 H +ATOM 1473 CH21 LEU A 107 5.070 8.383 28.505 1.00 0.00 H +ATOM 1474 CH22 LEU A 107 5.854 8.556 26.917 1.00 0.00 H +ATOM 1475 CH23 LEU A 107 6.749 7.838 28.277 1.00 0.00 H +ATOM 1476 N GLY A 108 11.053 10.476 27.422 1.00 38.15 N +ATOM 1477 CA GLY A 108 12.285 10.723 26.676 1.00 37.76 C +ATOM 1478 C GLY A 108 13.285 9.569 26.810 1.00 38.84 C +ATOM 1479 O GLY A 108 14.035 9.318 25.865 1.00 37.63 O +ATOM 1480 NH GLY A 108 10.886 11.079 28.215 1.00 0.00 H +ATOM 1481 CH13 GLY A 108 12.745 11.645 27.032 1.00 0.00 H +ATOM 1482 CH22 GLY A 108 12.047 10.876 25.623 1.00 0.00 H +ATOM 1483 N THR A 109 13.309 8.871 27.955 1.00 39.47 N +ATOM 1484 CA THR A 109 14.166 7.683 28.081 1.00 41.66 C +ATOM 1485 C THR A 109 13.778 6.540 27.142 1.00 41.35 C +ATOM 1486 O THR A 109 14.662 5.962 26.515 1.00 41.72 O +ATOM 1487 CB THR A 109 14.279 7.151 29.525 1.00 41.51 C +ATOM 1488 OG1 THR A 109 15.393 6.242 29.602 1.00 46.82 O +ATOM 1489 CG2 THR A 109 13.192 6.190 29.827 1.00 45.06 C +ATOM 1490 NH THR A 109 12.737 9.161 28.735 1.00 0.00 H +ATOM 1491 CH THR A 109 15.169 7.995 27.789 1.00 0.00 H +ATOM 1492 CH THR A 109 14.343 7.953 30.261 1.00 0.00 H +ATOM 1493 OH1 THR A 109 15.471 5.906 30.498 1.00 0.00 H +ATOM 1494 CH21 THR A 109 13.297 5.832 30.851 1.00 0.00 H +ATOM 1495 CH22 THR A 109 12.227 6.684 29.713 1.00 0.00 H +ATOM 1496 CH23 THR A 109 13.251 5.346 29.140 1.00 0.00 H +ATOM 1497 N ILE A 110 12.474 6.201 27.063 1.00 41.53 N +ATOM 1498 CA ILE A 110 11.977 5.262 26.040 1.00 40.68 C +ATOM 1499 C ILE A 110 12.284 5.835 24.648 1.00 39.88 C +ATOM 1500 O ILE A 110 12.678 5.108 23.749 1.00 39.12 O +ATOM 1501 CB ILE A 110 10.451 5.101 26.110 1.00 41.28 C +ATOM 1502 CG1 ILE A 110 9.901 4.867 27.514 1.00 42.93 C +ATOM 1503 CG2 ILE A 110 9.941 4.043 25.116 1.00 42.55 C +ATOM 1504 CD1 ILE A 110 8.312 5.037 27.504 1.00 45.68 C +ATOM 1505 NH ILE A 110 11.810 6.593 27.715 1.00 0.00 H +ATOM 1506 CH ILE A 110 12.460 4.292 26.158 1.00 0.00 H +ATOM 1507 CH ILE A 110 10.033 6.051 25.778 1.00 0.00 H +ATOM 1508 CH13 ILE A 110 10.339 5.591 28.201 1.00 0.00 H +ATOM 1509 CH12 ILE A 110 10.156 3.859 27.841 1.00 0.00 H +ATOM 1510 CH21 ILE A 110 8.857 3.960 25.197 1.00 0.00 H +ATOM 1511 CH22 ILE A 110 10.207 4.339 24.101 1.00 0.00 H +ATOM 1512 CH23 ILE A 110 10.397 3.080 25.344 1.00 0.00 H +ATOM 1513 CH11 ILE A 110 7.922 4.869 28.508 1.00 0.00 H +ATOM 1514 CH12 ILE A 110 8.056 6.045 27.179 1.00 0.00 H +ATOM 1515 CH13 ILE A 110 7.873 4.312 26.818 1.00 0.00 H +ATOM 1516 N ALA A 111 12.059 7.141 24.480 1.00 38.53 N +ATOM 1517 CA ALA A 111 12.097 7.755 23.159 1.00 38.70 C +ATOM 1518 C ALA A 111 13.505 7.666 22.583 1.00 38.76 C +ATOM 1519 O ALA A 111 13.673 7.653 21.362 1.00 39.22 O +ATOM 1520 CB ALA A 111 11.602 9.225 23.194 1.00 37.38 C +ATOM 1521 NH ALA A 111 11.857 7.725 25.279 1.00 0.00 H +ATOM 1522 CH ALA A 111 11.430 7.191 22.507 1.00 0.00 H +ATOM 1523 CH1 ALA A 111 11.646 9.648 22.190 1.00 0.00 H +ATOM 1524 CH2 ALA A 111 10.574 9.254 23.556 1.00 0.00 H +ATOM 1525 CH3 ALA A 111 12.238 9.807 23.861 1.00 0.00 H +ATOM 1526 N LYS A 112 14.507 7.579 23.457 1.00 38.61 N +ATOM 1527 CA LYS A 112 15.891 7.563 23.005 1.00 39.09 C +ATOM 1528 C LYS A 112 16.220 6.354 22.088 1.00 38.02 C +ATOM 1529 O LYS A 112 16.831 6.525 21.054 1.00 37.74 O +ATOM 1530 CB LYS A 112 16.857 7.714 24.200 1.00 40.25 C +ATOM 1531 CG LYS A 112 18.345 7.905 23.819 1.00 43.11 C +ATOM 1532 CD LYS A 112 19.272 7.686 25.042 1.00 50.85 C +ATOM 1533 CE LYS A 112 20.763 7.806 24.667 1.00 51.91 C +ATOM 1534 NZ LYS A 112 21.607 8.008 25.890 1.00 54.33 N +ATOM 1535 NH LYS A 112 14.311 7.523 24.446 1.00 0.00 H +ATOM 1536 CH LYS A 112 16.022 8.455 22.392 1.00 0.00 H +ATOM 1537 CH13 LYS A 112 16.761 6.847 24.853 1.00 0.00 H +ATOM 1538 CH22 LYS A 112 16.534 8.549 24.822 1.00 0.00 H +ATOM 1539 CH13 LYS A 112 18.493 8.911 23.427 1.00 0.00 H +ATOM 1540 CH22 LYS A 112 18.611 7.200 23.031 1.00 0.00 H +ATOM 1541 CH13 LYS A 112 19.083 6.701 25.468 1.00 0.00 H +ATOM 1542 CH22 LYS A 112 19.032 8.417 25.814 1.00 0.00 H +ATOM 1543 CH12 LYS A 112 20.900 8.648 23.988 1.00 0.00 H +ATOM 1544 CH23 LYS A 112 21.082 6.900 24.152 1.00 0.00 H +ATOM 1545 NH1 LYS A 112 22.578 8.084 25.621 1.00 0.00 H +ATOM 1546 NH2 LYS A 112 21.321 8.855 26.361 1.00 0.00 H +ATOM 1547 N SER A 113 15.789 5.150 22.428 1.00 37.56 N +ATOM 1548 CA SER A 113 16.055 4.025 21.526 1.00 37.80 C +ATOM 1549 C SER A 113 15.215 4.001 20.212 1.00 37.99 C +ATOM 1550 O SER A 113 15.737 3.621 19.139 1.00 38.40 O +ATOM 1551 CB SER A 113 15.982 2.688 22.265 1.00 38.30 C +ATOM 1552 OG SER A 113 14.665 2.361 22.677 1.00 37.84 O +ATOM 1553 NH SER A 113 15.287 5.019 23.295 1.00 0.00 H +ATOM 1554 CH SER A 113 17.093 4.135 21.213 1.00 0.00 H +ATOM 1555 CH12 SER A 113 16.637 2.719 23.136 1.00 0.00 H +ATOM 1556 CH23 SER A 113 16.367 1.897 21.622 1.00 0.00 H +ATOM 1557 OH SER A 113 14.673 1.517 23.134 1.00 0.00 H +ATOM 1558 N GLY A 114 13.930 4.387 20.291 1.00 37.75 N +ATOM 1559 CA GLY A 114 13.086 4.516 19.115 1.00 36.78 C +ATOM 1560 C GLY A 114 13.655 5.532 18.157 1.00 37.26 C +ATOM 1561 O GLY A 114 13.541 5.396 16.942 1.00 37.64 O +ATOM 1562 NH GLY A 114 13.521 4.599 21.190 1.00 0.00 H +ATOM 1563 CH13 GLY A 114 12.085 4.824 19.418 1.00 0.00 H +ATOM 1564 CH22 GLY A 114 13.009 3.550 18.616 1.00 0.00 H +ATOM 1565 N THR A 115 14.249 6.581 18.712 1.00 37.82 N +ATOM 1566 CA THR A 115 14.944 7.617 17.922 1.00 38.58 C +ATOM 1567 C THR A 115 16.140 7.097 17.110 1.00 38.71 C +ATOM 1568 O THR A 115 16.217 7.347 15.900 1.00 38.90 O +ATOM 1569 CB THR A 115 15.355 8.807 18.803 1.00 37.50 C +ATOM 1570 OG1 THR A 115 14.194 9.347 19.422 1.00 37.99 O +ATOM 1571 CG2 THR A 115 15.826 9.929 17.943 1.00 39.64 C +ATOM 1572 NH THR A 115 14.237 6.696 19.715 1.00 0.00 H +ATOM 1573 CH THR A 115 14.220 7.998 17.202 1.00 0.00 H +ATOM 1574 CH THR A 115 16.107 8.522 19.539 1.00 0.00 H +ATOM 1575 OH1 THR A 115 14.442 10.092 19.975 1.00 0.00 H +ATOM 1576 CH21 THR A 115 16.117 10.771 18.571 1.00 0.00 H +ATOM 1577 CH22 THR A 115 16.684 9.602 17.355 1.00 0.00 H +ATOM 1578 CH23 THR A 115 15.023 10.236 17.273 1.00 0.00 H +ATOM 1579 N LYS A 116 17.048 6.386 17.780 1.00 39.84 N +ATOM 1580 CA LYS A 116 18.173 5.688 17.126 1.00 41.27 C +ATOM 1581 C LYS A 116 17.695 4.785 15.971 1.00 40.97 C +ATOM 1582 O LYS A 116 18.078 5.007 14.822 1.00 41.47 O +ATOM 1583 CB LYS A 116 19.005 4.904 18.162 1.00 41.92 C +ATOM 1584 CG LYS A 116 20.367 4.281 17.674 1.00 46.16 C +ATOM 1585 CD LYS A 116 21.107 3.626 18.880 1.00 52.74 C +ATOM 1586 CE LYS A 116 22.558 3.176 18.577 1.00 55.51 C +ATOM 1587 NZ LYS A 116 22.664 1.832 17.909 1.00 55.50 N +ATOM 1588 NH LYS A 116 16.985 6.306 18.785 1.00 0.00 H +ATOM 1589 CH LYS A 116 18.823 6.450 16.696 1.00 0.00 H +ATOM 1590 CH13 LYS A 116 18.387 4.118 18.597 1.00 0.00 H +ATOM 1591 CH22 LYS A 116 19.192 5.541 19.027 1.00 0.00 H +ATOM 1592 CH13 LYS A 116 20.992 5.065 17.247 1.00 0.00 H +ATOM 1593 CH22 LYS A 116 20.169 3.524 16.915 1.00 0.00 H +ATOM 1594 CH13 LYS A 116 20.531 2.772 19.236 1.00 0.00 H +ATOM 1595 CH22 LYS A 116 21.112 4.320 19.720 1.00 0.00 H +ATOM 1596 CH12 LYS A 116 23.134 3.166 19.503 1.00 0.00 H +ATOM 1597 CH23 LYS A 116 23.047 3.927 17.957 1.00 0.00 H +ATOM 1598 NH1 LYS A 116 23.636 1.612 17.746 1.00 0.00 H +ATOM 1599 NH2 LYS A 116 22.255 1.126 18.505 1.00 0.00 H +ATOM 1600 N ALA A 117 16.865 3.782 16.282 1.00 40.61 N +ATOM 1601 CA ALA A 117 16.207 2.947 15.261 1.00 39.99 C +ATOM 1602 C ALA A 117 15.554 3.751 14.095 1.00 40.31 C +ATOM 1603 O ALA A 117 15.828 3.464 12.932 1.00 40.16 O +ATOM 1604 CB ALA A 117 15.192 1.991 15.900 1.00 38.94 C +ATOM 1605 NH ALA A 117 16.668 3.572 17.250 1.00 0.00 H +ATOM 1606 CH ALA A 117 16.985 2.326 14.816 1.00 0.00 H +ATOM 1607 CH1 ALA A 117 14.722 1.387 15.124 1.00 0.00 H +ATOM 1608 CH2 ALA A 117 15.703 1.338 16.608 1.00 0.00 H +ATOM 1609 CH3 ALA A 117 14.429 2.567 16.423 1.00 0.00 H +ATOM 1610 N PHE A 118 14.698 4.731 14.402 1.00 39.74 N +ATOM 1611 CA PHE A 118 14.102 5.585 13.366 1.00 40.87 C +ATOM 1612 C PHE A 118 15.195 6.217 12.500 1.00 42.04 C +ATOM 1613 O PHE A 118 15.163 6.151 11.279 1.00 41.51 O +ATOM 1614 CB PHE A 118 13.221 6.692 13.989 1.00 39.61 C +ATOM 1615 CG PHE A 118 12.493 7.563 12.974 1.00 39.44 C +ATOM 1616 CD1 PHE A 118 11.793 7.000 11.889 1.00 38.18 C +ATOM 1617 CD2 PHE A 118 12.476 8.938 13.115 1.00 37.96 C +ATOM 1618 CE1 PHE A 118 11.073 7.799 10.968 1.00 38.52 C +ATOM 1619 CE2 PHE A 118 11.769 9.754 12.186 1.00 40.61 C +ATOM 1620 CZ PHE A 118 11.073 9.173 11.107 1.00 36.94 C +ATOM 1621 NH PHE A 118 14.447 4.899 15.366 1.00 0.00 H +ATOM 1622 CH PHE A 118 13.474 4.964 12.728 1.00 0.00 H +ATOM 1623 CH13 PHE A 118 13.835 7.323 14.632 1.00 0.00 H +ATOM 1624 CH22 PHE A 118 12.494 6.238 14.663 1.00 0.00 H +ATOM 1625 CH1 PHE A 118 11.796 5.930 11.741 1.00 0.00 H +ATOM 1626 CH2 PHE A 118 13.002 9.403 13.935 1.00 0.00 H +ATOM 1627 CH1 PHE A 118 10.527 7.333 10.161 1.00 0.00 H +ATOM 1628 CH2 PHE A 118 11.763 10.827 12.305 1.00 0.00 H +ATOM 1629 CH PHE A 118 10.544 9.788 10.394 1.00 0.00 H +ATOM 1630 N MET A 119 16.183 6.823 13.145 1.00 44.51 N +ATOM 1631 CA MET A 119 17.225 7.512 12.401 1.00 46.29 C +ATOM 1632 C MET A 119 18.017 6.580 11.507 1.00 46.77 C +ATOM 1633 O MET A 119 18.239 6.888 10.339 1.00 45.60 O +ATOM 1634 CB MET A 119 18.047 8.438 13.304 1.00 46.66 C +ATOM 1635 CG MET A 119 17.406 9.804 13.159 1.00 50.62 C +ATOM 1636 SD MET A 119 17.851 11.068 14.259 1.00 63.04 S +ATOM 1637 CE MET A 119 18.896 12.204 13.031 1.00 62.29 C +ATOM 1638 NH MET A 119 16.212 6.806 14.154 1.00 0.00 H +ATOM 1639 CH MET A 119 16.695 8.177 11.719 1.00 0.00 H +ATOM 1640 CH13 MET A 119 19.074 8.480 12.940 1.00 0.00 H +ATOM 1641 CH22 MET A 119 17.959 8.105 14.338 1.00 0.00 H +ATOM 1642 CH12 MET A 119 16.322 9.691 13.168 1.00 0.00 H +ATOM 1643 CH23 MET A 119 17.547 10.156 12.137 1.00 0.00 H +ATOM 1644 CH1 MET A 119 19.267 13.076 13.569 1.00 0.00 H +ATOM 1645 CH2 MET A 119 19.738 11.635 12.637 1.00 0.00 H +ATOM 1646 CH3 MET A 119 18.261 12.529 12.207 1.00 0.00 H +ATOM 1647 N GLU A 120 18.338 5.404 12.039 1.00 48.08 N +ATOM 1648 CA GLU A 120 18.941 4.316 11.259 1.00 49.45 C +ATOM 1649 C GLU A 120 18.115 3.858 10.068 1.00 49.36 C +ATOM 1650 O GLU A 120 18.674 3.618 8.994 1.00 50.17 O +ATOM 1651 CB GLU A 120 19.237 3.104 12.146 1.00 49.37 C +ATOM 1652 CG GLU A 120 20.403 3.337 13.075 1.00 53.34 C +ATOM 1653 CD GLU A 120 20.806 2.092 13.835 1.00 59.11 C +ATOM 1654 OE1 GLU A 120 19.956 1.164 14.024 1.00 60.53 O +ATOM 1655 OE2 GLU A 120 21.989 2.052 14.246 1.00 62.71 O +ATOM 1656 NH GLU A 120 18.169 5.230 13.019 1.00 0.00 H +ATOM 1657 CH GLU A 120 19.894 4.679 10.875 1.00 0.00 H +ATOM 1658 CH13 GLU A 120 19.442 2.237 11.518 1.00 0.00 H +ATOM 1659 CH22 GLU A 120 18.351 2.858 12.731 1.00 0.00 H +ATOM 1660 CH13 GLU A 120 20.150 4.127 13.782 1.00 0.00 H +ATOM 1661 CH22 GLU A 120 21.255 3.703 12.502 1.00 0.00 H +ATOM 1662 OH2 GLU A 120 22.139 1.226 14.711 1.00 0.00 H +ATOM 1663 N ALA A 121 16.806 3.683 10.268 1.00 49.32 N +ATOM 1664 CA ALA A 121 15.901 3.220 9.202 1.00 48.31 C +ATOM 1665 C ALA A 121 15.781 4.219 8.064 1.00 48.20 C +ATOM 1666 O ALA A 121 15.660 3.790 6.926 1.00 48.01 O +ATOM 1667 CB ALA A 121 14.557 2.900 9.742 1.00 47.98 C +ATOM 1668 NH ALA A 121 16.404 3.870 11.176 1.00 0.00 H +ATOM 1669 CH ALA A 121 16.319 2.301 8.791 1.00 0.00 H +ATOM 1670 CH1 ALA A 121 13.911 2.561 8.932 1.00 0.00 H +ATOM 1671 CH2 ALA A 121 14.644 2.113 10.491 1.00 0.00 H +ATOM 1672 CH3 ALA A 121 14.127 3.791 10.200 1.00 0.00 H +ATOM 1673 N LEU A 122 15.806 5.530 8.363 1.00 48.23 N +ATOM 1674 CA LEU A 122 15.781 6.593 7.332 1.00 49.03 C +ATOM 1675 C LEU A 122 16.982 6.557 6.366 1.00 50.76 C +ATOM 1676 O LEU A 122 16.827 6.812 5.159 1.00 51.53 O +ATOM 1677 CB LEU A 122 15.645 7.979 7.938 1.00 48.10 C +ATOM 1678 CG LEU A 122 14.347 8.249 8.709 1.00 45.67 C +ATOM 1679 CD1 LEU A 122 14.496 9.519 9.463 1.00 43.35 C +ATOM 1680 CD2 LEU A 122 13.141 8.318 7.801 1.00 42.43 C +ATOM 1681 NH LEU A 122 15.844 5.827 9.328 1.00 0.00 H +ATOM 1682 CH LEU A 122 14.888 6.425 6.729 1.00 0.00 H +ATOM 1683 CH13 LEU A 122 15.760 8.727 7.154 1.00 0.00 H +ATOM 1684 CH22 LEU A 122 16.497 8.172 8.590 1.00 0.00 H +ATOM 1685 CH LEU A 122 14.195 7.440 9.423 1.00 0.00 H +ATOM 1686 CH11 LEU A 122 13.579 9.723 10.016 1.00 0.00 H +ATOM 1687 CH12 LEU A 122 15.329 9.432 10.160 1.00 0.00 H +ATOM 1688 CH13 LEU A 122 14.689 10.335 8.767 1.00 0.00 H +ATOM 1689 CH21 LEU A 122 12.248 8.511 8.396 1.00 0.00 H +ATOM 1690 CH22 LEU A 122 13.276 9.122 7.078 1.00 0.00 H +ATOM 1691 CH23 LEU A 122 13.028 7.371 7.274 1.00 0.00 H +ATOM 1692 N GLN A 123 18.160 6.220 6.889 1.00 52.48 N +ATOM 1693 CA GLN A 123 19.288 5.803 6.058 1.00 54.19 C +ATOM 1694 C GLN A 123 19.227 4.287 5.850 1.00 53.87 C +ATOM 1695 O GLN A 123 19.704 3.496 6.666 1.00 55.90 O +ATOM 1696 CB GLN A 123 20.591 6.207 6.709 1.00 55.01 C +ATOM 1697 CG GLN A 123 20.411 7.331 7.673 1.00 61.17 C +ATOM 1698 CD GLN A 123 21.740 7.846 8.175 1.00 69.11 C +ATOM 1699 OE1 GLN A 123 22.317 7.267 9.116 1.00 71.73 O +ATOM 1700 NE2 GLN A 123 22.244 8.929 7.550 1.00 69.59 N +ATOM 1701 NH GLN A 123 18.295 6.248 7.890 1.00 0.00 H +ATOM 1702 CH GLN A 123 19.212 6.295 5.088 1.00 0.00 H +ATOM 1703 CH13 GLN A 123 21.305 6.500 5.939 1.00 0.00 H +ATOM 1704 CH22 GLN A 123 21.018 5.349 7.228 1.00 0.00 H +ATOM 1705 CH13 GLN A 123 19.811 6.992 8.517 1.00 0.00 H +ATOM 1706 CH22 GLN A 123 19.868 8.142 7.188 1.00 0.00 H +ATOM 1707 NH21 GLN A 123 23.129 9.316 7.845 1.00 0.00 H +ATOM 1708 NH22 GLN A 123 21.736 9.354 6.787 1.00 0.00 H +ATOM 1709 N ALA A 124 18.627 3.896 4.740 1.00 52.84 N +ATOM 1710 CA ALA A 124 18.224 2.536 4.426 1.00 51.66 C +ATOM 1711 C ALA A 124 16.955 2.832 3.655 1.00 50.81 C +ATOM 1712 O ALA A 124 16.317 1.947 3.100 1.00 51.36 O +ATOM 1713 CB ALA A 124 17.941 1.676 5.696 1.00 51.55 C +ATOM 1714 NH ALA A 124 18.410 4.569 4.019 1.00 0.00 H +ATOM 1715 CH ALA A 124 18.962 2.051 3.786 1.00 0.00 H +ATOM 1716 CH1 ALA A 124 17.644 0.671 5.396 1.00 0.00 H +ATOM 1717 CH2 ALA A 124 18.842 1.621 6.307 1.00 0.00 H +ATOM 1718 CH3 ALA A 124 17.138 2.134 6.274 1.00 0.00 H +ATOM 1719 N GLY A 125 16.615 4.122 3.625 1.00 49.72 N +ATOM 1720 CA GLY A 125 15.511 4.647 2.848 1.00 48.19 C +ATOM 1721 C GLY A 125 14.109 4.295 3.317 1.00 47.27 C +ATOM 1722 O GLY A 125 13.240 3.995 2.477 1.00 47.91 O +ATOM 1723 NH GLY A 125 17.139 4.795 4.165 1.00 0.00 H +ATOM 1724 CH13 GLY A 125 15.628 4.343 1.808 1.00 0.00 H +ATOM 1725 CH22 GLY A 125 15.604 5.731 2.779 1.00 0.00 H +ATOM 1726 N ALA A 126 13.883 4.281 4.637 1.00 45.18 N +ATOM 1727 CA ALA A 126 12.528 4.377 5.182 1.00 43.66 C +ATOM 1728 C ALA A 126 12.179 5.862 5.061 1.00 42.81 C +ATOM 1729 O ALA A 126 13.064 6.701 4.796 1.00 42.48 O +ATOM 1730 CB ALA A 126 12.501 3.949 6.596 1.00 43.11 C +ATOM 1731 NH ALA A 126 14.657 4.203 5.281 1.00 0.00 H +ATOM 1732 CH ALA A 126 11.838 3.776 4.590 1.00 0.00 H +ATOM 1733 CH1 ALA A 126 11.484 4.028 6.981 1.00 0.00 H +ATOM 1734 CH2 ALA A 126 12.837 2.915 6.670 1.00 0.00 H +ATOM 1735 CH3 ALA A 126 13.162 4.588 7.182 1.00 0.00 H +ATOM 1736 N ASP A 127 10.914 6.222 5.195 1.00 41.76 N +ATOM 1737 CA ASP A 127 10.629 7.660 5.095 1.00 41.45 C +ATOM 1738 C ASP A 127 9.960 8.154 6.380 1.00 39.70 C +ATOM 1739 O ASP A 127 9.566 7.351 7.244 1.00 39.42 O +ATOM 1740 CB ASP A 127 9.804 7.990 3.839 1.00 41.47 C +ATOM 1741 CG ASP A 127 8.400 7.550 3.987 1.00 43.63 C +ATOM 1742 OD1 ASP A 127 8.200 6.324 3.978 1.00 50.71 O +ATOM 1743 OD2 ASP A 127 7.455 8.309 4.241 1.00 44.27 O +ATOM 1744 NH ASP A 127 10.204 5.522 5.357 1.00 0.00 H +ATOM 1745 CH ASP A 127 11.584 8.177 5.004 1.00 0.00 H +ATOM 1746 CH13 ASP A 127 10.249 7.499 2.973 1.00 0.00 H +ATOM 1747 CH22 ASP A 127 9.830 9.065 3.660 1.00 0.00 H +ATOM 1748 OH2 ASP A 127 6.641 7.802 4.290 1.00 0.00 H +ATOM 1749 N ILE A 128 9.827 9.471 6.497 1.00 38.60 N +ATOM 1750 CA ILE A 128 9.325 10.073 7.728 1.00 37.06 C +ATOM 1751 C ILE A 128 7.961 9.525 8.136 1.00 36.34 C +ATOM 1752 O ILE A 128 7.681 9.445 9.335 1.00 36.12 O +ATOM 1753 CB ILE A 128 9.385 11.642 7.682 1.00 37.84 C +ATOM 1754 CG1 ILE A 128 10.835 12.117 7.893 1.00 36.48 C +ATOM 1755 CG2 ILE A 128 8.434 12.311 8.730 1.00 35.42 C +ATOM 1756 CD1 ILE A 128 11.138 13.485 7.280 1.00 38.70 C +ATOM 1757 NH ILE A 128 10.075 10.074 5.726 1.00 0.00 H +ATOM 1758 CH ILE A 128 10.017 9.770 8.514 1.00 0.00 H +ATOM 1759 CH ILE A 128 9.068 11.961 6.689 1.00 0.00 H +ATOM 1760 CH13 ILE A 128 11.521 11.377 7.482 1.00 0.00 H +ATOM 1761 CH12 ILE A 128 11.055 12.142 8.960 1.00 0.00 H +ATOM 1762 CH21 ILE A 128 8.515 13.395 8.655 1.00 0.00 H +ATOM 1763 CH22 ILE A 128 7.405 12.010 8.532 1.00 0.00 H +ATOM 1764 CH23 ILE A 128 8.718 11.995 9.734 1.00 0.00 H +ATOM 1765 CH11 ILE A 128 12.178 13.747 7.472 1.00 0.00 H +ATOM 1766 CH12 ILE A 128 10.966 13.448 6.204 1.00 0.00 H +ATOM 1767 CH13 ILE A 128 10.486 14.236 7.726 1.00 0.00 H +ATOM 1768 N SER A 129 7.138 9.097 7.163 1.00 35.63 N +ATOM 1769 CA SER A 129 5.765 8.633 7.485 1.00 35.39 C +ATOM 1770 C SER A 129 5.733 7.422 8.408 1.00 34.94 C +ATOM 1771 O SER A 129 4.713 7.157 9.023 1.00 34.82 O +ATOM 1772 CB SER A 129 4.894 8.397 6.242 1.00 34.45 C +ATOM 1773 OG SER A 129 5.275 7.233 5.546 1.00 35.73 O +ATOM 1774 NH SER A 129 7.452 9.089 6.203 1.00 0.00 H +ATOM 1775 CH SER A 129 5.292 9.446 8.036 1.00 0.00 H +ATOM 1776 CH12 SER A 129 4.969 9.258 5.578 1.00 0.00 H +ATOM 1777 CH23 SER A 129 3.849 8.315 6.542 1.00 0.00 H +ATOM 1778 OH SER A 129 4.710 7.119 4.778 1.00 0.00 H +ATOM 1779 N MET A 130 6.878 6.736 8.533 1.00 35.14 N +ATOM 1780 CA MET A 130 7.027 5.523 9.334 1.00 35.17 C +ATOM 1781 C MET A 130 7.434 5.740 10.801 1.00 34.33 C +ATOM 1782 O MET A 130 7.577 4.779 11.583 1.00 33.72 O +ATOM 1783 CB MET A 130 7.989 4.565 8.616 1.00 36.01 C +ATOM 1784 CG MET A 130 7.387 4.013 7.315 1.00 38.56 C +ATOM 1785 SD MET A 130 8.637 3.523 6.122 1.00 45.53 S +ATOM 1786 CE MET A 130 9.209 2.026 6.921 1.00 45.10 C +ATOM 1787 NH MET A 130 7.710 7.051 8.055 1.00 0.00 H +ATOM 1788 CH MET A 130 6.052 5.035 9.348 1.00 0.00 H +ATOM 1789 CH13 MET A 130 8.239 3.737 9.280 1.00 0.00 H +ATOM 1790 CH22 MET A 130 8.920 5.086 8.392 1.00 0.00 H +ATOM 1791 CH12 MET A 130 6.736 4.765 6.869 1.00 0.00 H +ATOM 1792 CH23 MET A 130 6.751 3.158 7.544 1.00 0.00 H +ATOM 1793 CH1 MET A 130 9.998 1.572 6.321 1.00 0.00 H +ATOM 1794 CH2 MET A 130 9.599 2.267 7.910 1.00 0.00 H +ATOM 1795 CH3 MET A 130 8.379 1.326 7.019 1.00 0.00 H +ATOM 1796 N ILE A 131 7.584 7.012 11.170 1.00 33.86 N +ATOM 1797 CA ILE A 131 7.971 7.433 12.535 1.00 33.03 C +ATOM 1798 C ILE A 131 7.225 6.710 13.655 1.00 33.54 C +ATOM 1799 O ILE A 131 7.817 6.403 14.697 1.00 32.27 O +ATOM 1800 CB ILE A 131 7.853 9.011 12.653 1.00 31.59 C +ATOM 1801 CG1 ILE A 131 8.514 9.535 13.919 1.00 27.70 C +ATOM 1802 CG2 ILE A 131 6.411 9.439 12.469 1.00 31.14 C +ATOM 1803 CD1 ILE A 131 8.514 11.148 14.089 1.00 23.33 C +ATOM 1804 NH ILE A 131 7.431 7.753 10.501 1.00 0.00 H +ATOM 1805 CH ILE A 131 9.027 7.188 12.652 1.00 0.00 H +ATOM 1806 CH ILE A 131 8.411 9.428 11.815 1.00 0.00 H +ATOM 1807 CH13 ILE A 131 9.539 9.168 13.969 1.00 0.00 H +ATOM 1808 CH12 ILE A 131 8.038 9.081 14.788 1.00 0.00 H +ATOM 1809 CH21 ILE A 131 6.340 10.524 12.552 1.00 0.00 H +ATOM 1810 CH22 ILE A 131 6.061 9.126 11.485 1.00 0.00 H +ATOM 1811 CH23 ILE A 131 5.793 8.975 13.238 1.00 0.00 H +ATOM 1812 CH11 ILE A 131 9.008 11.415 15.023 1.00 0.00 H +ATOM 1813 CH12 ILE A 131 9.047 11.602 13.253 1.00 0.00 H +ATOM 1814 CH13 ILE A 131 7.487 11.512 14.105 1.00 0.00 H +ATOM 1815 N GLY A 132 5.940 6.411 13.397 1.00 35.74 N +ATOM 1816 CA GLY A 132 5.029 5.773 14.338 1.00 38.01 C +ATOM 1817 C GLY A 132 5.444 4.381 14.811 1.00 40.28 C +ATOM 1818 O GLY A 132 5.184 4.004 15.981 1.00 40.86 O +ATOM 1819 NH GLY A 132 5.542 6.630 12.495 1.00 0.00 H +ATOM 1820 CH13 GLY A 132 4.034 5.722 13.897 1.00 0.00 H +ATOM 1821 CH22 GLY A 132 4.893 6.422 15.203 1.00 0.00 H +ATOM 1822 N GLN A 133 6.065 3.614 13.906 1.00 41.28 N +ATOM 1823 CA GLN A 133 6.602 2.274 14.225 1.00 42.85 C +ATOM 1824 C GLN A 133 7.788 2.307 15.168 1.00 41.98 C +ATOM 1825 O GLN A 133 8.282 1.272 15.568 1.00 42.89 O +ATOM 1826 CB GLN A 133 7.036 1.557 12.956 1.00 43.35 C +ATOM 1827 CG GLN A 133 5.839 1.301 12.015 1.00 48.85 C +ATOM 1828 CD GLN A 133 6.249 0.726 10.681 1.00 52.68 C +ATOM 1829 OE1 GLN A 133 6.698 -0.427 10.612 1.00 54.82 O +ATOM 1830 NE2 GLN A 133 6.088 1.519 9.608 1.00 53.45 N +ATOM 1831 NH GLN A 133 6.183 3.945 12.959 1.00 0.00 H +ATOM 1832 CH GLN A 133 5.809 1.691 14.693 1.00 0.00 H +ATOM 1833 CH13 GLN A 133 7.502 0.607 13.217 1.00 0.00 H +ATOM 1834 CH22 GLN A 133 7.783 2.158 12.437 1.00 0.00 H +ATOM 1835 CH13 GLN A 133 5.297 2.233 11.856 1.00 0.00 H +ATOM 1836 CH22 GLN A 133 5.135 0.624 12.500 1.00 0.00 H +ATOM 1837 NH21 GLN A 133 6.346 1.185 8.690 1.00 0.00 H +ATOM 1838 NH22 GLN A 133 5.709 2.449 9.719 1.00 0.00 H +ATOM 1839 N PHE A 134 8.258 3.502 15.493 1.00 41.17 N +ATOM 1840 CA PHE A 134 9.438 3.643 16.309 1.00 39.76 C +ATOM 1841 C PHE A 134 9.119 4.326 17.657 1.00 39.58 C +ATOM 1842 O PHE A 134 10.035 4.700 18.414 1.00 39.02 O +ATOM 1843 CB PHE A 134 10.524 4.381 15.516 1.00 39.73 C +ATOM 1844 CG PHE A 134 10.922 3.696 14.193 1.00 39.75 C +ATOM 1845 CD1 PHE A 134 11.938 2.718 14.162 1.00 40.00 C +ATOM 1846 CD2 PHE A 134 10.302 4.048 12.986 1.00 38.50 C +ATOM 1847 CE1 PHE A 134 12.307 2.108 12.952 1.00 38.00 C +ATOM 1848 CE2 PHE A 134 10.650 3.430 11.778 1.00 36.78 C +ATOM 1849 CZ PHE A 134 11.648 2.467 11.765 1.00 37.75 C +ATOM 1850 NH PHE A 134 7.788 4.335 15.168 1.00 0.00 H +ATOM 1851 CH PHE A 134 9.811 2.642 16.526 1.00 0.00 H +ATOM 1852 CH13 PHE A 134 11.409 4.501 16.141 1.00 0.00 H +ATOM 1853 CH22 PHE A 134 10.192 5.399 15.310 1.00 0.00 H +ATOM 1854 CH1 PHE A 134 12.440 2.432 15.074 1.00 0.00 H +ATOM 1855 CH2 PHE A 134 9.538 4.811 12.974 1.00 0.00 H +ATOM 1856 CH1 PHE A 134 13.093 1.368 12.938 1.00 0.00 H +ATOM 1857 CH2 PHE A 134 10.142 3.704 10.865 1.00 0.00 H +ATOM 1858 CH PHE A 134 11.917 1.992 10.833 1.00 0.00 H +ATOM 1859 N GLY A 135 7.813 4.465 17.954 1.00 39.23 N +ATOM 1860 CA GLY A 135 7.329 5.006 19.231 1.00 38.44 C +ATOM 1861 C GLY A 135 7.591 6.497 19.459 1.00 37.81 C +ATOM 1862 O GLY A 135 7.398 7.044 20.561 1.00 39.35 O +ATOM 1863 NH GLY A 135 7.110 4.191 17.282 1.00 0.00 H +ATOM 1864 CH13 GLY A 135 7.763 4.435 20.052 1.00 0.00 H +ATOM 1865 CH22 GLY A 135 6.261 4.810 19.323 1.00 0.00 H +ATOM 1866 N VAL A 136 8.024 7.180 18.410 1.00 36.35 N +ATOM 1867 CA VAL A 136 8.331 8.608 18.506 1.00 34.20 C +ATOM 1868 C VAL A 136 7.416 9.483 17.592 1.00 33.52 C +ATOM 1869 O VAL A 136 7.806 10.578 17.177 1.00 33.32 O +ATOM 1870 CB VAL A 136 9.837 8.844 18.221 1.00 34.04 C +ATOM 1871 CG1 VAL A 136 10.664 8.339 19.383 1.00 32.79 C +ATOM 1872 CG2 VAL A 136 10.270 8.158 16.933 1.00 32.14 C +ATOM 1873 NH VAL A 136 8.148 6.716 17.522 1.00 0.00 H +ATOM 1874 CH VAL A 136 8.145 8.911 19.536 1.00 0.00 H +ATOM 1875 CH VAL A 136 10.006 9.916 18.116 1.00 0.00 H +ATOM 1876 CH11 VAL A 136 11.721 8.507 19.178 1.00 0.00 H +ATOM 1877 CH12 VAL A 136 10.381 8.873 20.290 1.00 0.00 H +ATOM 1878 CH13 VAL A 136 10.486 7.272 19.520 1.00 0.00 H +ATOM 1879 CH21 VAL A 136 11.330 8.342 16.761 1.00 0.00 H +ATOM 1880 CH22 VAL A 136 10.097 7.085 17.016 1.00 0.00 H +ATOM 1881 CH23 VAL A 136 9.693 8.555 16.098 1.00 0.00 H +ATOM 1882 N GLY A 137 6.217 8.979 17.268 1.00 31.74 N +ATOM 1883 CA GLY A 137 5.338 9.649 16.355 1.00 31.56 C +ATOM 1884 C GLY A 137 4.870 10.999 16.854 1.00 32.13 C +ATOM 1885 O GLY A 137 4.488 11.812 16.050 1.00 33.24 O +ATOM 1886 NH GLY A 137 5.911 8.104 17.670 1.00 0.00 H +ATOM 1887 CH13 GLY A 137 4.473 9.017 16.156 1.00 0.00 H +ATOM 1888 CH22 GLY A 137 5.839 9.772 15.395 1.00 0.00 H +ATOM 1889 N PHE A 138 4.881 11.233 18.164 1.00 31.80 N +ATOM 1890 CA PHE A 138 4.594 12.553 18.727 1.00 32.13 C +ATOM 1891 C PHE A 138 5.379 13.679 18.067 1.00 31.74 C +ATOM 1892 O PHE A 138 4.839 14.748 17.822 1.00 32.69 O +ATOM 1893 CB PHE A 138 4.805 12.603 20.262 1.00 31.21 C +ATOM 1894 CG PHE A 138 4.730 14.010 20.833 1.00 30.30 C +ATOM 1895 CD1 PHE A 138 3.473 14.667 20.982 1.00 30.40 C +ATOM 1896 CD2 PHE A 138 5.899 14.705 21.159 1.00 28.08 C +ATOM 1897 CE1 PHE A 138 3.386 15.978 21.463 1.00 28.19 C +ATOM 1898 CE2 PHE A 138 5.823 16.040 21.651 1.00 29.52 C +ATOM 1899 CZ PHE A 138 4.564 16.672 21.797 1.00 28.63 C +ATOM 1900 NH PHE A 138 5.093 10.485 18.809 1.00 0.00 H +ATOM 1901 CH PHE A 138 3.538 12.753 18.545 1.00 0.00 H +ATOM 1902 CH13 PHE A 138 5.771 12.163 20.509 1.00 0.00 H +ATOM 1903 CH22 PHE A 138 4.061 11.974 20.750 1.00 0.00 H +ATOM 1904 CH1 PHE A 138 2.560 14.152 20.721 1.00 0.00 H +ATOM 1905 CH2 PHE A 138 6.861 14.230 21.038 1.00 0.00 H +ATOM 1906 CH1 PHE A 138 2.421 16.449 21.575 1.00 0.00 H +ATOM 1907 CH2 PHE A 138 6.726 16.571 21.913 1.00 0.00 H +ATOM 1908 CH PHE A 138 4.508 17.686 22.164 1.00 0.00 H +ATOM 1909 N TYR A 139 6.652 13.461 17.768 1.00 32.09 N +ATOM 1910 CA TYR A 139 7.449 14.544 17.182 1.00 30.92 C +ATOM 1911 C TYR A 139 7.086 14.910 15.726 1.00 30.88 C +ATOM 1912 O TYR A 139 7.455 15.996 15.224 1.00 29.92 O +ATOM 1913 CB TYR A 139 8.917 14.253 17.362 1.00 32.19 C +ATOM 1914 CG TYR A 139 9.323 14.169 18.835 1.00 32.62 C +ATOM 1915 CD1 TYR A 139 9.474 15.342 19.588 1.00 35.11 C +ATOM 1916 CD2 TYR A 139 9.546 12.923 19.478 1.00 30.82 C +ATOM 1917 CE1 TYR A 139 9.826 15.293 20.955 1.00 35.69 C +ATOM 1918 CE2 TYR A 139 9.897 12.867 20.832 1.00 32.70 C +ATOM 1919 CZ TYR A 139 10.052 14.061 21.555 1.00 35.18 C +ATOM 1920 OH TYR A 139 10.408 14.067 22.882 1.00 40.28 O +ATOM 1921 NH TYR A 139 7.064 12.556 17.944 1.00 0.00 H +ATOM 1922 CH TYR A 139 7.240 15.432 17.779 1.00 0.00 H +ATOM 1923 CH13 TYR A 139 9.503 15.028 16.868 1.00 0.00 H +ATOM 1924 CH22 TYR A 139 9.164 13.315 16.864 1.00 0.00 H +ATOM 1925 CH1 TYR A 139 9.321 16.305 19.124 1.00 0.00 H +ATOM 1926 CH2 TYR A 139 9.445 12.003 18.922 1.00 0.00 H +ATOM 1927 CH1 TYR A 139 9.917 16.207 21.522 1.00 0.00 H +ATOM 1928 CH2 TYR A 139 10.046 11.911 21.312 1.00 0.00 H +ATOM 1929 OH TYR A 139 10.536 13.165 23.183 1.00 0.00 H +ATOM 1930 N SER A 140 6.310 14.050 15.064 1.00 29.44 N +ATOM 1931 CA SER A 140 5.746 14.402 13.754 1.00 28.96 C +ATOM 1932 C SER A 140 4.885 15.658 13.824 1.00 29.50 C +ATOM 1933 O SER A 140 4.613 16.282 12.795 1.00 29.53 O +ATOM 1934 CB SER A 140 4.901 13.256 13.184 1.00 29.49 C +ATOM 1935 OG SER A 140 3.707 13.109 13.915 1.00 24.45 O +ATOM 1936 NH SER A 140 6.104 13.145 15.463 1.00 0.00 H +ATOM 1937 CH SER A 140 6.571 14.592 13.067 1.00 0.00 H +ATOM 1938 CH12 SER A 140 5.471 12.328 13.229 1.00 0.00 H +ATOM 1939 CH23 SER A 140 4.664 13.464 12.140 1.00 0.00 H +ATOM 1940 OH SER A 140 3.191 12.389 13.545 1.00 0.00 H +ATOM 1941 N ALA A 141 4.461 16.024 15.047 1.00 29.93 N +ATOM 1942 CA ALA A 141 3.787 17.300 15.294 1.00 30.18 C +ATOM 1943 C ALA A 141 4.602 18.478 14.777 1.00 30.74 C +ATOM 1944 O ALA A 141 4.014 19.461 14.322 1.00 31.95 O +ATOM 1945 CB ALA A 141 3.453 17.489 16.787 1.00 29.87 C +ATOM 1946 NH ALA A 141 4.604 15.410 15.836 1.00 0.00 H +ATOM 1947 CH ALA A 141 2.845 17.286 14.746 1.00 0.00 H +ATOM 1948 CH1 ALA A 141 2.954 18.447 16.930 1.00 0.00 H +ATOM 1949 CH2 ALA A 141 2.796 16.685 17.117 1.00 0.00 H +ATOM 1950 CH3 ALA A 141 4.373 17.469 17.371 1.00 0.00 H +ATOM 1951 N TYR A 142 5.935 18.362 14.791 1.00 30.08 N +ATOM 1952 CA TYR A 142 6.815 19.449 14.340 1.00 29.72 C +ATOM 1953 C TYR A 142 6.927 19.618 12.810 1.00 29.55 C +ATOM 1954 O TYR A 142 7.618 20.534 12.303 1.00 28.78 O +ATOM 1955 CB TYR A 142 8.215 19.371 15.043 1.00 29.68 C +ATOM 1956 CG TYR A 142 8.073 19.755 16.481 1.00 30.15 C +ATOM 1957 CD1 TYR A 142 8.052 21.118 16.853 1.00 30.20 C +ATOM 1958 CD2 TYR A 142 7.795 18.785 17.458 1.00 29.63 C +ATOM 1959 CE1 TYR A 142 7.866 21.493 18.184 1.00 27.47 C +ATOM 1960 CE2 TYR A 142 7.579 19.147 18.773 1.00 26.81 C +ATOM 1961 CZ TYR A 142 7.609 20.503 19.123 1.00 28.08 C +ATOM 1962 OH TYR A 142 7.374 20.882 20.429 1.00 27.06 O +ATOM 1963 NH TYR A 142 6.364 17.508 15.118 1.00 0.00 H +ATOM 1964 CH TYR A 142 6.355 20.368 14.703 1.00 0.00 H +ATOM 1965 CH13 TYR A 142 8.907 20.055 14.551 1.00 0.00 H +ATOM 1966 CH22 TYR A 142 8.599 18.353 14.975 1.00 0.00 H +ATOM 1967 CH1 TYR A 142 8.181 21.884 16.103 1.00 0.00 H +ATOM 1968 CH2 TYR A 142 7.748 17.741 17.185 1.00 0.00 H +ATOM 1969 CH1 TYR A 142 7.923 22.534 18.465 1.00 0.00 H +ATOM 1970 CH2 TYR A 142 7.390 18.388 19.518 1.00 0.00 H +ATOM 1971 OH TYR A 142 7.212 20.102 20.965 1.00 0.00 H +ATOM 1972 N LEU A 143 6.263 18.723 12.085 1.00 28.62 N +ATOM 1973 CA LEU A 143 6.073 18.895 10.639 1.00 28.30 C +ATOM 1974 C LEU A 143 5.178 20.103 10.353 1.00 27.70 C +ATOM 1975 O LEU A 143 5.355 20.811 9.344 1.00 26.70 O +ATOM 1976 CB LEU A 143 5.476 17.630 10.015 1.00 28.25 C +ATOM 1977 CG LEU A 143 6.259 16.319 10.044 1.00 27.87 C +ATOM 1978 CD1 LEU A 143 5.314 15.213 9.658 1.00 30.32 C +ATOM 1979 CD2 LEU A 143 7.510 16.338 9.077 1.00 26.25 C +ATOM 1980 NH LEU A 143 5.876 17.902 12.527 1.00 0.00 H +ATOM 1981 CH LEU A 143 7.047 19.075 10.184 1.00 0.00 H +ATOM 1982 CH13 LEU A 143 5.185 17.846 8.987 1.00 0.00 H +ATOM 1983 CH22 LEU A 143 4.486 17.460 10.438 1.00 0.00 H +ATOM 1984 CH LEU A 143 6.607 16.142 11.062 1.00 0.00 H +ATOM 1985 CH11 LEU A 143 5.844 14.261 9.669 1.00 0.00 H +ATOM 1986 CH12 LEU A 143 4.487 15.176 10.368 1.00 0.00 H +ATOM 1987 CH13 LEU A 143 4.925 15.400 8.657 1.00 0.00 H +ATOM 1988 CH21 LEU A 143 8.031 15.382 9.137 1.00 0.00 H +ATOM 1989 CH22 LEU A 143 7.176 16.506 8.053 1.00 0.00 H +ATOM 1990 CH23 LEU A 143 8.187 17.139 9.374 1.00 0.00 H +ATOM 1991 N VAL A 144 4.196 20.320 11.228 1.00 28.54 N +ATOM 1992 CA VAL A 144 3.178 21.348 10.993 1.00 28.52 C +ATOM 1993 C VAL A 144 3.108 22.476 12.045 1.00 29.39 C +ATOM 1994 O VAL A 144 2.566 23.543 11.739 1.00 29.28 O +ATOM 1995 CB VAL A 144 1.757 20.741 10.780 1.00 28.95 C +ATOM 1996 CG1 VAL A 144 1.706 19.750 9.558 1.00 25.57 C +ATOM 1997 CG2 VAL A 144 1.233 20.104 12.041 1.00 27.53 C +ATOM 1998 NH VAL A 144 4.143 19.771 12.074 1.00 0.00 H +ATOM 1999 CH VAL A 144 3.445 21.829 10.052 1.00 0.00 H +ATOM 2000 CH VAL A 144 1.090 21.570 10.543 1.00 0.00 H +ATOM 2001 CH11 VAL A 144 0.696 19.355 9.452 1.00 0.00 H +ATOM 2002 CH12 VAL A 144 1.985 20.280 8.648 1.00 0.00 H +ATOM 2003 CH13 VAL A 144 2.401 18.928 9.727 1.00 0.00 H +ATOM 2004 CH21 VAL A 144 0.241 19.692 11.855 1.00 0.00 H +ATOM 2005 CH22 VAL A 144 1.906 19.305 12.352 1.00 0.00 H +ATOM 2006 CH23 VAL A 144 1.172 20.854 12.830 1.00 0.00 H +ATOM 2007 N ALA A 145 3.628 22.227 13.263 1.00 28.78 N +ATOM 2008 CA ALA A 145 3.543 23.142 14.412 1.00 28.39 C +ATOM 2009 C ALA A 145 4.838 23.854 14.661 1.00 28.45 C +ATOM 2010 O ALA A 145 5.875 23.204 14.687 1.00 28.20 O +ATOM 2011 CB ALA A 145 3.158 22.374 15.670 1.00 28.17 C +ATOM 2012 NH ALA A 145 4.118 21.361 13.436 1.00 0.00 H +ATOM 2013 CH ALA A 145 2.772 23.885 14.208 1.00 0.00 H +ATOM 2014 CH1 ALA A 145 3.099 23.063 16.513 1.00 0.00 H +ATOM 2015 CH2 ALA A 145 2.189 21.896 15.523 1.00 0.00 H +ATOM 2016 CH3 ALA A 145 3.910 21.613 15.876 1.00 0.00 H +ATOM 2017 N GLU A 146 4.803 25.184 14.843 1.00 29.47 N +ATOM 2018 CA GLU A 146 6.025 25.925 15.223 1.00 29.86 C +ATOM 2019 C GLU A 146 6.304 25.817 16.731 1.00 29.64 C +ATOM 2020 O GLU A 146 7.453 25.985 17.164 1.00 27.93 O +ATOM 2021 CB GLU A 146 6.026 27.383 14.752 1.00 30.38 C +ATOM 2022 CG GLU A 146 5.213 28.310 15.648 1.00 37.24 C +ATOM 2023 CD GLU A 146 4.850 29.660 15.016 1.00 46.42 C +ATOM 2024 OE1 GLU A 146 5.481 30.059 14.000 1.00 49.72 O +ATOM 2025 OE2 GLU A 146 3.925 30.351 15.551 1.00 48.96 O +ATOM 2026 NH GLU A 146 3.936 25.688 14.720 1.00 0.00 H +ATOM 2027 CH GLU A 146 6.856 25.434 14.717 1.00 0.00 H +ATOM 2028 CH13 GLU A 146 5.641 27.434 13.734 1.00 0.00 H +ATOM 2029 CH22 GLU A 146 7.053 27.744 14.695 1.00 0.00 H +ATOM 2030 CH13 GLU A 146 5.756 28.481 16.577 1.00 0.00 H +ATOM 2031 CH22 GLU A 146 4.301 27.801 15.961 1.00 0.00 H +ATOM 2032 OH2 GLU A 146 3.805 31.164 15.055 1.00 0.00 H +ATOM 2033 N LYS A 147 5.243 25.500 17.497 1.00 29.85 N +ATOM 2034 CA LYS A 147 5.285 25.273 18.942 1.00 29.74 C +ATOM 2035 C LYS A 147 4.155 24.281 19.271 1.00 29.66 C +ATOM 2036 O LYS A 147 3.045 24.411 18.740 1.00 29.34 O +ATOM 2037 CB LYS A 147 5.052 26.592 19.717 1.00 31.48 C +ATOM 2038 CG LYS A 147 5.038 26.435 21.261 1.00 28.96 C +ATOM 2039 CD LYS A 147 5.052 27.779 21.976 1.00 33.55 C +ATOM 2040 CE LYS A 147 3.761 28.485 21.703 1.00 36.44 C +ATOM 2041 NZ LYS A 147 3.766 29.823 22.284 1.00 37.98 N +ATOM 2042 NH LYS A 147 4.329 25.402 17.078 1.00 0.00 H +ATOM 2043 CH LYS A 147 6.247 24.844 19.222 1.00 0.00 H +ATOM 2044 CH13 LYS A 147 4.114 27.041 19.391 1.00 0.00 H +ATOM 2045 CH22 LYS A 147 5.816 27.316 19.435 1.00 0.00 H +ATOM 2046 CH13 LYS A 147 5.902 25.849 21.574 1.00 0.00 H +ATOM 2047 CH22 LYS A 147 4.152 25.874 21.560 1.00 0.00 H +ATOM 2048 CH13 LYS A 147 5.881 28.380 21.602 1.00 0.00 H +ATOM 2049 CH22 LYS A 147 5.158 27.618 23.049 1.00 0.00 H +ATOM 2050 CH12 LYS A 147 2.937 27.910 22.124 1.00 0.00 H +ATOM 2051 CH23 LYS A 147 3.608 28.557 20.626 1.00 0.00 H +ATOM 2052 NH1 LYS A 147 2.887 30.279 22.087 1.00 0.00 H +ATOM 2053 NH2 LYS A 147 3.894 29.756 23.284 1.00 0.00 H +ATOM 2054 N VAL A 148 4.439 23.308 20.144 1.00 29.02 N +ATOM 2055 CA VAL A 148 3.432 22.365 20.641 1.00 28.93 C +ATOM 2056 C VAL A 148 3.339 22.581 22.143 1.00 29.40 C +ATOM 2057 O VAL A 148 4.378 22.613 22.820 1.00 29.21 O +ATOM 2058 CB VAL A 148 3.810 20.872 20.309 1.00 28.84 C +ATOM 2059 CG1 VAL A 148 2.791 19.879 20.910 1.00 26.66 C +ATOM 2060 CG2 VAL A 148 3.973 20.681 18.774 1.00 26.56 C +ATOM 2061 NH VAL A 148 5.382 23.199 20.490 1.00 0.00 H +ATOM 2062 CH VAL A 148 2.469 22.599 20.187 1.00 0.00 H +ATOM 2063 CH VAL A 148 4.777 20.668 20.769 1.00 0.00 H +ATOM 2064 CH11 VAL A 148 3.085 18.860 20.660 1.00 0.00 H +ATOM 2065 CH12 VAL A 148 2.767 19.994 21.994 1.00 0.00 H +ATOM 2066 CH13 VAL A 148 1.801 20.081 20.501 1.00 0.00 H +ATOM 2067 CH21 VAL A 148 4.234 19.644 18.562 1.00 0.00 H +ATOM 2068 CH22 VAL A 148 3.036 20.928 18.275 1.00 0.00 H +ATOM 2069 CH23 VAL A 148 4.763 21.336 18.408 1.00 0.00 H +ATOM 2070 N THR A 149 2.099 22.722 22.636 1.00 29.21 N +ATOM 2071 CA THR A 149 1.773 22.844 24.040 1.00 28.40 C +ATOM 2072 C THR A 149 0.978 21.622 24.508 1.00 28.69 C +ATOM 2073 O THR A 149 -0.039 21.272 23.921 1.00 29.17 O +ATOM 2074 CB THR A 149 0.965 24.146 24.284 1.00 29.51 C +ATOM 2075 OG1 THR A 149 1.617 25.279 23.650 1.00 27.73 O +ATOM 2076 CG2 THR A 149 0.928 24.495 25.829 1.00 28.90 C +ATOM 2077 NH THR A 149 1.307 22.749 22.010 1.00 0.00 H +ATOM 2078 CH THR A 149 2.700 22.897 24.610 1.00 0.00 H +ATOM 2079 CH THR A 149 -0.049 24.035 23.901 1.00 0.00 H +ATOM 2080 OH1 THR A 149 1.105 26.075 23.811 1.00 0.00 H +ATOM 2081 CH21 THR A 149 0.357 25.411 25.982 1.00 0.00 H +ATOM 2082 CH22 THR A 149 0.456 23.678 26.375 1.00 0.00 H +ATOM 2083 CH23 THR A 149 1.945 24.636 26.195 1.00 0.00 H +ATOM 2084 N VAL A 150 1.440 20.937 25.542 1.00 28.01 N +ATOM 2085 CA VAL A 150 0.731 19.718 25.939 1.00 27.55 C +ATOM 2086 C VAL A 150 0.149 19.927 27.317 1.00 28.17 C +ATOM 2087 O VAL A 150 0.924 20.084 28.265 1.00 27.85 O +ATOM 2088 CB VAL A 150 1.640 18.435 25.933 1.00 27.57 C +ATOM 2089 CG1 VAL A 150 0.847 17.227 26.458 1.00 23.81 C +ATOM 2090 CG2 VAL A 150 2.163 18.153 24.511 1.00 25.36 C +ATOM 2091 NH VAL A 150 2.261 21.259 26.035 1.00 0.00 H +ATOM 2092 CH VAL A 150 -0.091 19.558 25.241 1.00 0.00 H +ATOM 2093 CH VAL A 150 2.492 18.607 26.591 1.00 0.00 H +ATOM 2094 CH11 VAL A 150 1.484 16.343 26.451 1.00 0.00 H +ATOM 2095 CH12 VAL A 150 0.514 17.425 27.477 1.00 0.00 H +ATOM 2096 CH13 VAL A 150 -0.020 17.055 25.820 1.00 0.00 H +ATOM 2097 CH21 VAL A 150 2.790 17.262 24.524 1.00 0.00 H +ATOM 2098 CH22 VAL A 150 1.320 17.993 23.838 1.00 0.00 H +ATOM 2099 CH23 VAL A 150 2.749 19.004 24.163 1.00 0.00 H +ATOM 2100 N ILE A 151 -1.192 19.932 27.436 1.00 28.65 N +ATOM 2101 CA ILE A 151 -1.847 20.009 28.760 1.00 29.04 C +ATOM 2102 C ILE A 151 -2.301 18.610 29.187 1.00 29.41 C +ATOM 2103 O ILE A 151 -2.966 17.891 28.422 1.00 29.65 O +ATOM 2104 CB ILE A 151 -3.045 21.024 28.778 1.00 29.45 C +ATOM 2105 CG1 ILE A 151 -2.748 22.280 27.937 1.00 30.28 C +ATOM 2106 CG2 ILE A 151 -3.467 21.394 30.249 1.00 27.76 C +ATOM 2107 CD1 ILE A 151 -1.923 23.263 28.606 1.00 31.29 C +ATOM 2108 NH ILE A 151 -1.772 19.883 26.611 1.00 0.00 H +ATOM 2109 CH ILE A 151 -1.105 20.354 29.480 1.00 0.00 H +ATOM 2110 CH ILE A 151 -3.896 20.523 28.317 1.00 0.00 H +ATOM 2111 CH13 ILE A 151 -3.687 22.743 27.635 1.00 0.00 H +ATOM 2112 CH12 ILE A 151 -2.271 21.984 27.002 1.00 0.00 H +ATOM 2113 CH21 ILE A 151 -4.299 22.098 30.223 1.00 0.00 H +ATOM 2114 CH22 ILE A 151 -3.773 20.491 30.778 1.00 0.00 H +ATOM 2115 CH23 ILE A 151 -2.622 21.849 30.766 1.00 0.00 H +ATOM 2116 CH11 ILE A 151 -1.763 24.114 27.944 1.00 0.00 H +ATOM 2117 CH12 ILE A 151 -2.422 23.599 29.515 1.00 0.00 H +ATOM 2118 CH13 ILE A 151 -0.962 22.817 28.863 1.00 0.00 H +ATOM 2119 N THR A 152 -1.931 18.183 30.389 1.00 28.98 N +ATOM 2120 CA THR A 152 -2.210 16.793 30.726 1.00 29.16 C +ATOM 2121 C THR A 152 -2.483 16.599 32.188 1.00 29.34 C +ATOM 2122 O THR A 152 -1.881 17.272 33.031 1.00 30.02 O +ATOM 2123 CB THR A 152 -1.082 15.826 30.195 1.00 29.02 C +ATOM 2124 OG1 THR A 152 -1.489 14.469 30.374 1.00 24.77 O +ATOM 2125 CG2 THR A 152 0.243 15.945 31.036 1.00 29.52 C +ATOM 2126 NH THR A 152 -1.474 18.815 31.031 1.00 0.00 H +ATOM 2127 CH THR A 152 -3.125 16.523 30.200 1.00 0.00 H +ATOM 2128 CH THR A 152 -0.880 16.024 29.142 1.00 0.00 H +ATOM 2129 OH1 THR A 152 -0.801 13.883 30.050 1.00 0.00 H +ATOM 2130 CH21 THR A 152 0.991 15.262 30.635 1.00 0.00 H +ATOM 2131 CH22 THR A 152 0.618 16.967 30.981 1.00 0.00 H +ATOM 2132 CH23 THR A 152 0.038 15.689 32.076 1.00 0.00 H +ATOM 2133 N LYS A 153 -3.394 15.678 32.477 1.00 30.36 N +ATOM 2134 CA LYS A 153 -3.778 15.347 33.869 1.00 31.22 C +ATOM 2135 C LYS A 153 -3.880 13.834 34.047 1.00 33.00 C +ATOM 2136 O LYS A 153 -4.732 13.194 33.440 1.00 33.02 O +ATOM 2137 CB LYS A 153 -5.089 16.044 34.263 1.00 30.45 C +ATOM 2138 CG LYS A 153 -5.673 15.725 35.693 1.00 29.63 C +ATOM 2139 CD LYS A 153 -4.956 16.412 36.840 1.00 27.95 C +ATOM 2140 CE LYS A 153 -5.591 16.089 38.200 1.00 28.11 C +ATOM 2141 NZ LYS A 153 -5.356 14.633 38.620 1.00 26.93 N +ATOM 2142 NH LYS A 153 -3.854 15.172 31.734 1.00 0.00 H +ATOM 2143 CH LYS A 153 -2.992 15.711 34.530 1.00 0.00 H +ATOM 2144 CH13 LYS A 153 -5.848 15.831 33.510 1.00 0.00 H +ATOM 2145 CH22 LYS A 153 -4.967 17.122 34.158 1.00 0.00 H +ATOM 2146 CH13 LYS A 153 -5.662 14.647 35.855 1.00 0.00 H +ATOM 2147 CH22 LYS A 153 -6.730 15.989 35.718 1.00 0.00 H +ATOM 2148 CH13 LYS A 153 -4.968 17.490 36.681 1.00 0.00 H +ATOM 2149 CH22 LYS A 153 -3.909 16.108 36.847 1.00 0.00 H +ATOM 2150 CH12 LYS A 153 -6.662 16.285 38.155 1.00 0.00 H +ATOM 2151 CH23 LYS A 153 -5.181 16.756 38.959 1.00 0.00 H +ATOM 2152 NH1 LYS A 153 -5.790 14.467 39.517 1.00 0.00 H +ATOM 2153 NH2 LYS A 153 -5.760 14.014 37.931 1.00 0.00 H +ATOM 2154 N HIS A 154 -2.976 13.270 34.853 1.00 34.19 N +ATOM 2155 CA HIS A 154 -3.020 11.879 35.267 1.00 35.68 C +ATOM 2156 C HIS A 154 -3.676 11.799 36.652 1.00 37.51 C +ATOM 2157 O HIS A 154 -3.492 12.691 37.486 1.00 37.82 O +ATOM 2158 CB HIS A 154 -1.596 11.341 35.297 1.00 35.44 C +ATOM 2159 CG HIS A 154 -1.495 9.846 35.350 1.00 36.11 C +ATOM 2160 ND1 HIS A 154 -1.798 9.117 36.482 1.00 35.75 N +ATOM 2161 CD2 HIS A 154 -1.058 8.949 34.433 1.00 34.81 C +ATOM 2162 CE1 HIS A 154 -1.594 7.833 36.249 1.00 33.76 C +ATOM 2163 NE2 HIS A 154 -1.144 7.706 35.013 1.00 37.78 N +ATOM 2164 NH HIS A 154 -2.207 13.818 35.211 1.00 0.00 H +ATOM 2165 CH HIS A 154 -3.610 11.306 34.552 1.00 0.00 H +ATOM 2166 CH13 HIS A 154 -1.066 11.769 36.148 1.00 0.00 H +ATOM 2167 CH22 HIS A 154 -1.053 11.709 34.427 1.00 0.00 H +ATOM 2168 NH1 HIS A 154 -2.121 9.588 37.315 1.00 0.00 H +ATOM 2169 CH2 HIS A 154 -0.730 9.287 33.461 1.00 0.00 H +ATOM 2170 CH1 HIS A 154 -1.798 7.105 37.020 1.00 0.00 H +ATOM 2171 N ASN A 155 -4.473 10.760 36.880 1.00 39.71 N +ATOM 2172 CA ASN A 155 -5.048 10.469 38.195 1.00 42.44 C +ATOM 2173 C ASN A 155 -4.104 10.623 39.418 1.00 43.85 C +ATOM 2174 O ASN A 155 -4.519 11.110 40.482 1.00 43.80 O +ATOM 2175 CB ASN A 155 -5.607 9.043 38.223 1.00 43.00 C +ATOM 2176 CG ASN A 155 -6.996 8.917 37.616 1.00 43.20 C +ATOM 2177 OD1 ASN A 155 -7.743 9.903 37.372 1.00 43.33 O +ATOM 2178 ND2 ASN A 155 -7.367 7.680 37.395 1.00 43.90 N +ATOM 2179 NH ASN A 155 -4.707 10.128 36.127 1.00 0.00 H +ATOM 2180 CH ASN A 155 -5.886 11.150 38.342 1.00 0.00 H +ATOM 2181 CH13 ASN A 155 -5.628 8.683 39.252 1.00 0.00 H +ATOM 2182 CH22 ASN A 155 -4.922 8.376 37.700 1.00 0.00 H +ATOM 2183 NH21 ASN A 155 -8.274 7.489 36.993 1.00 0.00 H +ATOM 2184 NH22 ASN A 155 -6.746 6.918 37.626 1.00 0.00 H +ATOM 2185 N ASP A 156 -2.858 10.195 39.275 1.00 44.82 N +ATOM 2186 CA ASP A 156 -1.970 10.167 40.433 1.00 47.35 C +ATOM 2187 C ASP A 156 -1.267 11.507 40.743 1.00 47.17 C +ATOM 2188 O ASP A 156 -0.537 11.626 41.751 1.00 48.12 O +ATOM 2189 CB ASP A 156 -0.934 9.043 40.265 1.00 48.70 C +ATOM 2190 CG ASP A 156 -1.550 7.634 40.450 1.00 52.35 C +ATOM 2191 OD1 ASP A 156 -2.629 7.495 41.107 1.00 55.55 O +ATOM 2192 OD2 ASP A 156 -1.007 6.604 39.987 1.00 55.48 O +ATOM 2193 NH ASP A 156 -2.529 9.891 38.370 1.00 0.00 H +ATOM 2194 CH ASP A 156 -2.580 9.915 41.300 1.00 0.00 H +ATOM 2195 CH13 ASP A 156 -0.127 9.183 40.985 1.00 0.00 H +ATOM 2196 CH22 ASP A 156 -0.480 9.113 39.276 1.00 0.00 H +ATOM 2197 OH2 ASP A 156 -1.539 5.835 40.206 1.00 0.00 H +ATOM 2198 N ASP A 157 -1.513 12.511 39.900 1.00 45.35 N +ATOM 2199 CA ASP A 157 -0.663 13.684 39.818 1.00 43.43 C +ATOM 2200 C ASP A 157 -1.474 14.990 39.607 1.00 42.18 C +ATOM 2201 O ASP A 157 -2.714 14.972 39.569 1.00 41.95 O +ATOM 2202 CB ASP A 157 0.364 13.448 38.708 1.00 43.37 C +ATOM 2203 CG ASP A 157 1.718 14.059 39.012 1.00 45.54 C +ATOM 2204 OD1 ASP A 157 1.781 15.107 39.700 1.00 43.95 O +ATOM 2205 OD2 ASP A 157 2.794 13.583 38.572 1.00 50.53 O +ATOM 2206 NH ASP A 157 -2.316 12.472 39.288 1.00 0.00 H +ATOM 2207 CH ASP A 157 -0.123 13.773 40.761 1.00 0.00 H +ATOM 2208 CH13 ASP A 157 -0.015 13.856 37.771 1.00 0.00 H +ATOM 2209 CH22 ASP A 157 0.479 12.377 38.543 1.00 0.00 H +ATOM 2210 OH2 ASP A 157 3.530 14.117 38.880 1.00 0.00 H +ATOM 2211 N GLU A 158 -0.773 16.117 39.522 1.00 40.46 N +ATOM 2212 CA GLU A 158 -1.361 17.426 39.241 1.00 39.72 C +ATOM 2213 C GLU A 158 -1.529 17.616 37.737 1.00 37.36 C +ATOM 2214 O GLU A 158 -1.024 16.811 36.952 1.00 36.97 O +ATOM 2215 CB GLU A 158 -0.429 18.527 39.784 1.00 41.39 C +ATOM 2216 CG GLU A 158 -0.317 18.614 41.324 1.00 48.98 C +ATOM 2217 CD GLU A 158 -1.690 18.730 41.982 1.00 59.72 C +ATOM 2218 OE1 GLU A 158 -2.049 17.884 42.868 1.00 63.62 O +ATOM 2219 OE2 GLU A 158 -2.440 19.673 41.584 1.00 64.67 O +ATOM 2220 NH GLU A 158 0.228 16.100 39.655 1.00 0.00 H +ATOM 2221 CH GLU A 158 -2.333 17.500 39.728 1.00 0.00 H +ATOM 2222 CH13 GLU A 158 -0.746 19.493 39.391 1.00 0.00 H +ATOM 2223 CH22 GLU A 158 0.566 18.399 39.358 1.00 0.00 H +ATOM 2224 CH13 GLU A 158 0.289 19.478 41.595 1.00 0.00 H +ATOM 2225 CH22 GLU A 158 0.192 17.727 41.701 1.00 0.00 H +ATOM 2226 OH2 GLU A 158 -3.270 19.647 42.065 1.00 0.00 H +ATOM 2227 N GLN A 159 -2.228 18.673 37.326 1.00 35.21 N +ATOM 2228 CA GLN A 159 -2.298 19.049 35.921 1.00 34.44 C +ATOM 2229 C GLN A 159 -1.052 19.847 35.566 1.00 34.58 C +ATOM 2230 O GLN A 159 -0.660 20.746 36.321 1.00 35.99 O +ATOM 2231 CB GLN A 159 -3.563 19.835 35.636 1.00 33.67 C +ATOM 2232 CG GLN A 159 -3.860 20.146 34.190 1.00 34.31 C +ATOM 2233 CD GLN A 159 -5.304 20.600 33.983 1.00 32.97 C +ATOM 2234 OE1 GLN A 159 -6.210 19.893 34.388 1.00 34.54 O +ATOM 2235 NE2 GLN A 159 -5.515 21.745 33.331 1.00 29.63 N +ATOM 2236 NH GLN A 159 -2.729 19.239 37.996 1.00 0.00 H +ATOM 2237 CH GLN A 159 -2.311 18.140 35.319 1.00 0.00 H +ATOM 2238 CH13 GLN A 159 -3.544 20.764 36.206 1.00 0.00 H +ATOM 2239 CH22 GLN A 159 -4.415 19.314 36.073 1.00 0.00 H +ATOM 2240 CH13 GLN A 159 -3.667 19.262 33.582 1.00 0.00 H +ATOM 2241 CH22 GLN A 159 -3.182 20.924 33.840 1.00 0.00 H +ATOM 2242 NH21 GLN A 159 -6.458 22.073 33.178 1.00 0.00 H +ATOM 2243 NH22 GLN A 159 -4.732 22.284 32.991 1.00 0.00 H +ATOM 2244 N TYR A 160 -0.444 19.524 34.416 1.00 34.28 N +ATOM 2245 CA TYR A 160 0.772 20.188 33.910 1.00 33.64 C +ATOM 2246 C TYR A 160 0.646 20.654 32.488 1.00 33.95 C +ATOM 2247 O TYR A 160 -0.138 20.117 31.702 1.00 33.69 O +ATOM 2248 CB TYR A 160 1.993 19.260 33.931 1.00 33.47 C +ATOM 2249 CG TYR A 160 2.355 18.770 35.320 1.00 34.62 C +ATOM 2250 CD1 TYR A 160 3.114 19.569 36.213 1.00 35.25 C +ATOM 2251 CD2 TYR A 160 1.891 17.529 35.755 1.00 32.48 C +ATOM 2252 CE1 TYR A 160 3.416 19.102 37.503 1.00 35.64 C +ATOM 2253 CE2 TYR A 160 2.183 17.068 36.979 1.00 35.45 C +ATOM 2254 CZ TYR A 160 2.921 17.824 37.858 1.00 37.86 C +ATOM 2255 OH TYR A 160 3.147 17.239 39.078 1.00 40.76 O +ATOM 2256 NH TYR A 160 -0.817 18.785 33.838 1.00 0.00 H +ATOM 2257 CH TYR A 160 0.983 21.052 34.540 1.00 0.00 H +ATOM 2258 CH13 TYR A 160 2.848 19.777 33.496 1.00 0.00 H +ATOM 2259 CH22 TYR A 160 1.808 18.404 33.282 1.00 0.00 H +ATOM 2260 CH1 TYR A 160 3.463 20.543 35.903 1.00 0.00 H +ATOM 2261 CH2 TYR A 160 1.284 16.920 35.101 1.00 0.00 H +ATOM 2262 CH1 TYR A 160 4.002 19.712 38.175 1.00 0.00 H +ATOM 2263 CH2 TYR A 160 1.837 16.092 37.285 1.00 0.00 H +ATOM 2264 OH TYR A 160 2.723 16.378 39.104 1.00 0.00 H +ATOM 2265 N ALA A 161 1.451 21.668 32.188 1.00 33.01 N +ATOM 2266 CA ALA A 161 1.672 22.151 30.836 1.00 31.57 C +ATOM 2267 C ALA A 161 3.150 21.969 30.513 1.00 30.56 C +ATOM 2268 O ALA A 161 4.014 22.499 31.231 1.00 29.42 O +ATOM 2269 CB ALA A 161 1.247 23.632 30.695 1.00 30.82 C +ATOM 2270 NH ALA A 161 1.951 22.150 32.921 1.00 0.00 H +ATOM 2271 CH ALA A 161 1.083 21.548 30.145 1.00 0.00 H +ATOM 2272 CH1 ALA A 161 1.424 23.966 29.673 1.00 0.00 H +ATOM 2273 CH2 ALA A 161 0.187 23.730 30.930 1.00 0.00 H +ATOM 2274 CH3 ALA A 161 1.830 24.245 31.383 1.00 0.00 H +ATOM 2275 N TRP A 162 3.377 21.160 29.471 1.00 29.17 N +ATOM 2276 CA TRP A 162 4.632 21.017 28.738 1.00 28.67 C +ATOM 2277 C TRP A 162 4.552 21.871 27.460 1.00 28.13 C +ATOM 2278 O TRP A 162 3.505 21.940 26.814 1.00 29.25 O +ATOM 2279 CB TRP A 162 4.824 19.537 28.375 1.00 27.97 C +ATOM 2280 CG TRP A 162 6.008 19.134 27.536 1.00 25.38 C +ATOM 2281 CD1 TRP A 162 7.121 18.505 27.971 1.00 25.77 C +ATOM 2282 CD2 TRP A 162 6.147 19.241 26.093 1.00 27.93 C +ATOM 2283 NE1 TRP A 162 7.972 18.233 26.915 1.00 27.52 N +ATOM 2284 CE2 TRP A 162 7.409 18.680 25.751 1.00 26.45 C +ATOM 2285 CE3 TRP A 162 5.341 19.779 25.054 1.00 25.59 C +ATOM 2286 CZ2 TRP A 162 7.884 18.614 24.422 1.00 25.29 C +ATOM 2287 CZ3 TRP A 162 5.824 19.711 23.730 1.00 28.07 C +ATOM 2288 CH2 TRP A 162 7.084 19.134 23.436 1.00 27.23 C +ATOM 2289 NH TRP A 162 2.637 20.569 29.120 1.00 0.00 H +ATOM 2290 CH TRP A 162 5.462 21.356 29.357 1.00 0.00 H +ATOM 2291 CH13 TRP A 162 3.913 19.165 27.906 1.00 0.00 H +ATOM 2292 CH22 TRP A 162 4.818 18.943 29.289 1.00 0.00 H +ATOM 2293 CH1 TRP A 162 7.242 18.286 29.022 1.00 0.00 H +ATOM 2294 NH1 TRP A 162 8.854 17.770 27.083 1.00 0.00 H +ATOM 2295 CH3 TRP A 162 4.386 20.225 25.288 1.00 0.00 H +ATOM 2296 CH2 TRP A 162 8.844 18.166 24.213 1.00 0.00 H +ATOM 2297 CH3 TRP A 162 5.230 20.103 22.918 1.00 0.00 H +ATOM 2298 CH2 TRP A 162 7.410 19.109 22.407 1.00 0.00 H +ATOM 2299 N GLU A 163 5.640 22.534 27.097 1.00 27.48 N +ATOM 2300 CA GLU A 163 5.660 23.285 25.837 1.00 28.00 C +ATOM 2301 C GLU A 163 7.089 23.562 25.507 1.00 27.10 C +ATOM 2302 O GLU A 163 7.888 23.714 26.395 1.00 26.58 O +ATOM 2303 CB GLU A 163 4.790 24.538 25.947 1.00 27.42 C +ATOM 2304 CG GLU A 163 5.161 25.638 24.967 1.00 30.23 C +ATOM 2305 CD GLU A 163 4.258 26.850 25.083 1.00 32.37 C +ATOM 2306 OE1 GLU A 163 4.650 27.819 25.764 1.00 39.66 O +ATOM 2307 OE2 GLU A 163 3.159 26.830 24.491 1.00 41.27 O +ATOM 2308 NH GLU A 163 6.459 22.523 27.688 1.00 0.00 H +ATOM 2309 CH GLU A 163 5.246 22.650 25.054 1.00 0.00 H +ATOM 2310 CH13 GLU A 163 4.843 24.927 26.964 1.00 0.00 H +ATOM 2311 CH22 GLU A 163 3.744 24.265 25.805 1.00 0.00 H +ATOM 2312 CH13 GLU A 163 5.115 25.248 23.950 1.00 0.00 H +ATOM 2313 CH22 GLU A 163 6.195 25.939 25.135 1.00 0.00 H +ATOM 2314 OH2 GLU A 163 2.695 27.655 24.650 1.00 0.00 H +ATOM 2315 N SER A 164 7.137 23.165 23.955 1.00 27.64 N +ATOM 2316 CA SER A 164 8.406 23.292 23.261 1.00 28.44 C +ATOM 2317 C SER A 164 8.265 23.828 21.806 1.00 30.01 C +ATOM 2318 O SER A 164 7.358 23.439 21.042 1.00 29.27 O +ATOM 2319 CB SER A 164 9.189 21.964 23.258 1.00 28.35 C +ATOM 2320 OG SER A 164 10.411 22.171 22.549 1.00 27.35 O +ATOM 2321 NH SER A 164 6.301 22.839 23.491 1.00 0.00 H +ATOM 2322 CH SER A 164 9.004 24.016 23.814 1.00 0.00 H +ATOM 2323 CH12 SER A 164 8.602 21.197 22.753 1.00 0.00 H +ATOM 2324 CH23 SER A 164 9.410 21.671 24.284 1.00 0.00 H +ATOM 2325 OH SER A 164 10.916 21.354 22.535 1.00 0.00 H +ATOM 2326 N SER A 165 9.174 24.740 21.459 1.00 30.57 N +ATOM 2327 CA SER A 165 9.322 25.250 20.121 1.00 32.12 C +ATOM 2328 C SER A 165 10.542 24.634 19.453 1.00 31.92 C +ATOM 2329 O SER A 165 11.108 25.227 18.551 1.00 32.06 O +ATOM 2330 CB SER A 165 9.474 26.784 20.137 1.00 32.28 C +ATOM 2331 OG SER A 165 8.291 27.410 20.578 1.00 34.14 O +ATOM 2332 NH SER A 165 9.807 25.111 22.153 1.00 0.00 H +ATOM 2333 CH SER A 165 8.435 24.989 19.544 1.00 0.00 H +ATOM 2334 CH12 SER A 165 9.718 27.135 19.134 1.00 0.00 H +ATOM 2335 CH23 SER A 165 10.298 27.060 20.795 1.00 0.00 H +ATOM 2336 OH SER A 165 8.413 28.362 20.578 1.00 0.00 H +ATOM 2337 N ALA A 166 10.886 23.415 19.858 1.00 32.53 N +ATOM 2338 CA ALA A 166 12.181 22.801 19.596 1.00 32.90 C +ATOM 2339 C ALA A 166 13.351 23.754 20.051 1.00 33.09 C +ATOM 2340 O ALA A 166 13.261 24.393 21.119 1.00 33.08 O +ATOM 2341 CB ALA A 166 12.281 22.382 18.138 1.00 32.79 C +ATOM 2342 NH ALA A 166 10.231 22.853 20.383 1.00 0.00 H +ATOM 2343 CH ALA A 166 12.242 21.896 20.201 1.00 0.00 H +ATOM 2344 CH1 ALA A 166 13.254 21.925 17.957 1.00 0.00 H +ATOM 2345 CH2 ALA A 166 11.494 21.663 17.911 1.00 0.00 H +ATOM 2346 CH3 ALA A 166 12.167 23.258 17.499 1.00 0.00 H +ATOM 2347 N GLY A 167 14.393 23.879 19.246 1.00 32.77 N +ATOM 2348 CA GLY A 167 15.573 24.649 19.628 1.00 33.00 C +ATOM 2349 C GLY A 167 16.348 24.073 20.818 1.00 32.70 C +ATOM 2350 O GLY A 167 17.202 24.758 21.420 1.00 33.77 O +ATOM 2351 NH GLY A 167 14.386 23.435 18.339 1.00 0.00 H +ATOM 2352 CH13 GLY A 167 15.278 25.674 19.851 1.00 0.00 H +ATOM 2353 CH22 GLY A 167 16.240 24.736 18.771 1.00 0.00 H +ATOM 2354 N GLY A 168 16.023 22.831 21.164 1.00 31.30 N +ATOM 2355 CA GLY A 168 16.782 22.051 22.118 1.00 31.04 C +ATOM 2356 C GLY A 168 16.303 22.082 23.546 1.00 30.80 C +ATOM 2357 O GLY A 168 16.919 21.435 24.395 1.00 30.86 O +ATOM 2358 NH GLY A 168 15.212 22.389 20.755 1.00 0.00 H +ATOM 2359 CH13 GLY A 168 17.827 22.359 22.083 1.00 0.00 H +ATOM 2360 CH22 GLY A 168 16.831 21.017 21.778 1.00 0.00 H +ATOM 2361 N SER A 169 15.237 22.852 23.810 1.00 30.66 N +ATOM 2362 CA SER A 169 14.651 22.960 25.146 1.00 30.17 C +ATOM 2363 C SER A 169 13.151 22.783 25.180 1.00 30.39 C +ATOM 2364 O SER A 169 12.438 22.965 24.150 1.00 29.34 O +ATOM 2365 CB SER A 169 15.005 24.283 25.836 1.00 29.62 C +ATOM 2366 OG SER A 169 14.353 25.376 25.217 1.00 31.48 O +ATOM 2367 NH SER A 169 14.805 23.388 23.071 1.00 0.00 H +ATOM 2368 CH SER A 169 15.081 22.160 25.749 1.00 0.00 H +ATOM 2369 CH12 SER A 169 16.084 24.435 25.798 1.00 0.00 H +ATOM 2370 CH23 SER A 169 14.714 24.234 26.885 1.00 0.00 H +ATOM 2371 OH SER A 169 14.592 26.189 25.668 1.00 0.00 H +ATOM 2372 N PHE A 170 12.693 22.448 26.394 1.00 28.70 N +ATOM 2373 CA PHE A 170 11.288 22.362 26.702 1.00 29.20 C +ATOM 2374 C PHE A 170 10.985 22.915 28.102 1.00 29.53 C +ATOM 2375 O PHE A 170 11.880 22.943 28.982 1.00 28.98 O +ATOM 2376 CB PHE A 170 10.731 20.900 26.472 1.00 28.50 C +ATOM 2377 CG PHE A 170 11.220 19.877 27.454 1.00 29.19 C +ATOM 2378 CD1 PHE A 170 10.496 19.617 28.617 1.00 27.50 C +ATOM 2379 CD2 PHE A 170 12.387 19.107 27.197 1.00 27.90 C +ATOM 2380 CE1 PHE A 170 10.952 18.594 29.524 1.00 27.29 C +ATOM 2381 CE2 PHE A 170 12.833 18.086 28.115 1.00 26.90 C +ATOM 2382 CZ PHE A 170 12.116 17.841 29.257 1.00 23.73 C +ATOM 2383 NH PHE A 170 13.342 22.243 27.140 1.00 0.00 H +ATOM 2384 CH PHE A 170 10.772 23.008 25.992 1.00 0.00 H +ATOM 2385 CH13 PHE A 170 10.976 20.575 25.461 1.00 0.00 H +ATOM 2386 CH22 PHE A 170 9.641 20.923 26.487 1.00 0.00 H +ATOM 2387 CH1 PHE A 170 9.600 20.181 28.833 1.00 0.00 H +ATOM 2388 CH2 PHE A 170 12.961 19.280 26.299 1.00 0.00 H +ATOM 2389 CH1 PHE A 170 10.400 18.390 30.430 1.00 0.00 H +ATOM 2390 CH2 PHE A 170 13.727 17.520 27.900 1.00 0.00 H +ATOM 2391 CH PHE A 170 12.436 17.078 29.951 1.00 0.00 H +ATOM 2392 N THR A 171 9.745 23.361 28.310 1.00 29.27 N +ATOM 2393 CA THR A 171 9.329 23.774 29.645 1.00 29.73 C +ATOM 2394 C THR A 171 8.232 22.894 30.210 1.00 30.98 C +ATOM 2395 O THR A 171 7.419 22.315 29.470 1.00 30.05 O +ATOM 2396 CB THR A 171 8.839 25.206 29.657 1.00 29.62 C +ATOM 2397 OG1 THR A 171 7.661 25.327 28.824 1.00 30.50 O +ATOM 2398 CG2 THR A 171 9.908 26.194 29.049 1.00 31.82 C +ATOM 2399 NH THR A 171 9.092 23.413 27.542 1.00 0.00 H +ATOM 2400 CH THR A 171 10.193 23.706 30.306 1.00 0.00 H +ATOM 2401 CH THR A 171 8.600 25.505 30.678 1.00 0.00 H +ATOM 2402 OH1 THR A 171 7.353 26.236 28.834 1.00 0.00 H +ATOM 2403 CH21 THR A 171 9.519 27.212 29.075 1.00 0.00 H +ATOM 2404 CH22 THR A 171 10.826 26.141 29.634 1.00 0.00 H +ATOM 2405 CH23 THR A 171 10.118 25.912 28.017 1.00 0.00 H +ATOM 2406 N VAL A 172 8.206 22.828 31.540 1.00 32.92 N +ATOM 2407 CA VAL A 172 7.108 22.253 32.321 1.00 35.13 C +ATOM 2408 C VAL A 172 6.724 23.222 33.485 1.00 36.76 C +ATOM 2409 O VAL A 172 7.596 23.750 34.183 1.00 34.77 O +ATOM 2410 CB VAL A 172 7.529 20.864 32.925 1.00 35.21 C +ATOM 2411 CG1 VAL A 172 6.460 20.343 33.886 1.00 35.59 C +ATOM 2412 CG2 VAL A 172 7.852 19.835 31.806 1.00 35.27 C +ATOM 2413 NH VAL A 172 8.980 23.190 32.079 1.00 0.00 H +ATOM 2414 CH VAL A 172 6.243 22.113 31.672 1.00 0.00 H +ATOM 2415 CH VAL A 172 8.441 21.019 33.501 1.00 0.00 H +ATOM 2416 CH11 VAL A 172 6.773 19.381 34.292 1.00 0.00 H +ATOM 2417 CH12 VAL A 172 6.326 21.054 34.701 1.00 0.00 H +ATOM 2418 CH13 VAL A 172 5.518 20.222 33.351 1.00 0.00 H +ATOM 2419 CH21 VAL A 172 8.140 18.885 32.257 1.00 0.00 H +ATOM 2420 CH22 VAL A 172 6.971 19.688 31.181 1.00 0.00 H +ATOM 2421 CH23 VAL A 172 8.672 20.209 31.194 1.00 0.00 H +ATOM 2422 N ARG A 173 5.428 23.464 33.656 1.00 38.61 N +ATOM 2423 CA ARG A 173 4.898 24.164 34.823 1.00 40.96 C +ATOM 2424 C ARG A 173 3.619 23.436 35.240 1.00 42.50 C +ATOM 2425 O ARG A 173 2.955 22.766 34.409 1.00 42.58 O +ATOM 2426 CB ARG A 173 4.576 25.617 34.482 1.00 40.95 C +ATOM 2427 CG ARG A 173 3.473 25.750 33.419 1.00 43.02 C +ATOM 2428 CD ARG A 173 3.117 27.180 32.931 1.00 44.91 C +ATOM 2429 NE ARG A 173 2.147 27.127 31.807 1.00 45.58 N +ATOM 2430 CZ ARG A 173 0.805 27.006 31.932 1.00 43.99 C +ATOM 2431 NH1 ARG A 173 0.238 26.926 33.135 0.50 43.11 N +ATOM 2432 NH2 ARG A 173 0.041 26.956 30.843 0.50 42.45 N +ATOM 2433 NH ARG A 173 4.761 23.160 32.961 1.00 0.00 H +ATOM 2434 CH ARG A 173 5.624 24.128 35.635 1.00 0.00 H +ATOM 2435 CH13 ARG A 173 5.480 26.115 34.131 1.00 0.00 H +ATOM 2436 CH22 ARG A 173 4.272 26.143 35.387 1.00 0.00 H +ATOM 2437 CH13 ARG A 173 2.569 25.259 33.778 1.00 0.00 H +ATOM 2438 CH22 ARG A 173 3.729 25.132 32.559 1.00 0.00 H +ATOM 2439 CH12 ARG A 173 4.024 27.688 32.604 1.00 0.00 H +ATOM 2440 CH23 ARG A 173 2.686 27.748 33.756 1.00 0.00 H +ATOM 2441 NH ARG A 173 2.565 27.190 30.890 1.00 0.00 H +ATOM 2442 NH11 ARG A 173 -0.765 26.836 33.216 1.00 0.00 H +ATOM 2443 NH12 ARG A 173 0.811 26.955 33.966 1.00 0.00 H +ATOM 2444 NH2 ARG A 173 -0.961 26.866 30.933 1.00 0.00 H +ATOM 2445 N THR A 174 3.248 23.560 36.507 1.00 44.23 N +ATOM 2446 CA THR A 174 1.898 23.154 36.879 1.00 46.66 C +ATOM 2447 C THR A 174 0.864 24.110 36.206 1.00 47.74 C +ATOM 2448 O THR A 174 1.042 25.347 36.169 1.00 48.06 O +ATOM 2449 CB THR A 174 1.701 23.100 38.398 1.00 46.37 C +ATOM 2450 OG1 THR A 174 1.757 24.429 38.888 1.00 48.51 O +ATOM 2451 CG2 THR A 174 2.847 22.388 39.106 1.00 45.58 C +ATOM 2452 NH THR A 174 3.895 23.929 37.189 1.00 0.00 H +ATOM 2453 CH THR A 174 1.731 22.151 36.485 1.00 0.00 H +ATOM 2454 CH THR A 174 0.746 22.637 38.647 1.00 0.00 H +ATOM 2455 OH1 THR A 174 1.636 24.425 39.840 1.00 0.00 H +ATOM 2456 CH21 THR A 174 2.660 22.376 40.180 1.00 0.00 H +ATOM 2457 CH22 THR A 174 2.921 21.364 38.739 1.00 0.00 H +ATOM 2458 CH23 THR A 174 3.781 22.913 38.906 1.00 0.00 H +ATOM 2459 N ASP A 175 -0.195 23.529 35.643 1.00 48.93 N +ATOM 2460 CA ASP A 175 -1.191 24.317 34.919 1.00 49.79 C +ATOM 2461 C ASP A 175 -2.283 24.776 35.893 1.00 51.00 C +ATOM 2462 O ASP A 175 -2.967 23.964 36.554 1.00 50.28 O +ATOM 2463 CB ASP A 175 -1.776 23.521 33.748 1.00 49.17 C +ATOM 2464 CG ASP A 175 -2.626 24.378 32.797 1.00 49.28 C +ATOM 2465 OD1 ASP A 175 -2.222 25.511 32.451 1.00 48.18 O +ATOM 2466 OD2 ASP A 175 -3.713 23.987 32.328 1.00 48.34 O +ATOM 2467 NH ASP A 175 -0.319 22.529 35.713 1.00 0.00 H +ATOM 2468 CH ASP A 175 -0.699 25.202 34.517 1.00 0.00 H +ATOM 2469 CH13 ASP A 175 -2.381 22.701 34.134 1.00 0.00 H +ATOM 2470 CH22 ASP A 175 -0.966 23.053 33.188 1.00 0.00 H +ATOM 2471 OH2 ASP A 175 -4.081 24.668 31.760 1.00 0.00 H +ATOM 2472 N THR A 176 -2.425 26.091 35.987 1.00 52.94 N +ATOM 2473 CA THR A 176 -3.520 26.665 36.759 1.00 54.90 C +ATOM 2474 C THR A 176 -4.727 27.064 35.861 1.00 55.17 C +ATOM 2475 O THR A 176 -5.738 27.556 36.386 1.00 56.36 O +ATOM 2476 CB THR A 176 -3.032 27.850 37.667 1.00 55.51 C +ATOM 2477 OG1 THR A 176 -2.494 28.900 36.846 1.00 56.02 O +ATOM 2478 CG2 THR A 176 -1.862 27.427 38.592 1.00 55.19 C +ATOM 2479 NH THR A 176 -1.771 26.704 35.521 1.00 0.00 H +ATOM 2480 CH THR A 176 -3.874 25.882 37.430 1.00 0.00 H +ATOM 2481 CH THR A 176 -3.861 28.230 38.264 1.00 0.00 H +ATOM 2482 OH1 THR A 176 -2.197 29.623 37.404 1.00 0.00 H +ATOM 2483 CH21 THR A 176 -1.556 28.276 39.203 1.00 0.00 H +ATOM 2484 CH22 THR A 176 -2.186 26.613 39.240 1.00 0.00 H +ATOM 2485 CH23 THR A 176 -1.020 27.094 37.985 1.00 0.00 H +ATOM 2486 N GLY A 177 -4.628 26.837 34.541 1.00 54.49 N +ATOM 2487 CA GLY A 177 -5.755 26.984 33.627 1.00 53.70 C +ATOM 2488 C GLY A 177 -6.997 26.168 34.002 1.00 53.37 C +ATOM 2489 O GLY A 177 -7.087 25.609 35.109 1.00 52.68 O +ATOM 2490 NH GLY A 177 -3.745 26.551 34.143 1.00 0.00 H +ATOM 2491 CH13 GLY A 177 -5.439 26.717 32.619 1.00 0.00 H +ATOM 2492 CH22 GLY A 177 -6.024 28.038 33.553 1.00 0.00 H +ATOM 2493 N GLU A 178 -7.967 26.111 33.085 1.00 53.00 N +ATOM 2494 CA GLU A 178 -9.157 25.265 33.255 1.00 52.85 C +ATOM 2495 C GLU A 178 -8.771 23.873 33.873 1.00 52.24 C +ATOM 2496 O GLU A 178 -7.954 23.140 33.285 1.00 52.08 O +ATOM 2497 CB GLU A 178 -9.877 25.079 31.919 1.00 52.67 C +ATOM 2498 CG GLU A 178 -11.190 24.323 32.022 1.00 55.62 C +ATOM 2499 CD GLU A 178 -12.297 25.159 32.633 1.00 56.77 C +ATOM 2500 OE1 GLU A 178 -12.436 26.337 32.244 1.00 63.72 O +ATOM 2501 OE2 GLU A 178 -13.026 24.637 33.502 1.00 65.08 O +ATOM 2502 NH GLU A 178 -7.897 26.661 32.241 1.00 0.00 H +ATOM 2503 CH GLU A 178 -9.838 25.767 33.943 1.00 0.00 H +ATOM 2504 CH13 GLU A 178 -9.217 24.563 31.222 1.00 0.00 H +ATOM 2505 CH22 GLU A 178 -10.056 26.054 31.466 1.00 0.00 H +ATOM 2506 CH13 GLU A 178 -11.044 23.423 32.619 1.00 0.00 H +ATOM 2507 CH22 GLU A 178 -11.494 23.988 31.030 1.00 0.00 H +ATOM 2508 OH2 GLU A 178 -13.678 25.276 33.799 1.00 0.00 H +ATOM 2509 N PRO A 179 -9.166 23.254 34.735 1.00 51.39 N +ATOM 2510 CA PRO A 179 -8.962 21.849 35.105 1.00 50.61 C +ATOM 2511 C PRO A 179 -9.594 20.940 34.080 1.00 49.80 C +ATOM 2512 O PRO A 179 -10.675 21.295 33.633 1.00 50.14 O +ATOM 2513 CB PRO A 179 -9.732 21.711 36.429 1.00 50.77 C +ATOM 2514 CG PRO A 179 -9.842 23.072 36.977 1.00 50.87 C +ATOM 2515 CD PRO A 179 -9.841 24.003 35.811 1.00 51.75 C +ATOM 2516 CH PRO A 179 -7.904 21.623 35.236 1.00 0.00 H +ATOM 2517 CH13 PRO A 179 -9.160 21.089 37.117 1.00 0.00 H +ATOM 2518 CH22 PRO A 179 -10.729 21.320 36.229 1.00 0.00 H +ATOM 2519 CH13 PRO A 179 -8.977 23.280 37.607 1.00 0.00 H +ATOM 2520 CH22 PRO A 179 -10.783 23.170 37.518 1.00 0.00 H +ATOM 2521 CH13 PRO A 179 -10.869 24.212 35.515 1.00 0.00 H +ATOM 2522 CH22 PRO A 179 -9.255 24.889 36.057 1.00 0.00 H +ATOM 2523 N MET A 180 -8.985 19.796 33.754 1.00 48.58 N +ATOM 2524 CA MET A 180 -9.489 18.963 32.656 1.00 47.66 C +ATOM 2525 C MET A 180 -10.053 17.575 33.032 1.00 46.54 C +ATOM 2526 O MET A 180 -10.582 16.820 32.165 1.00 47.48 O +ATOM 2527 CB MET A 180 -8.472 18.896 31.501 1.00 47.67 C +ATOM 2528 CG MET A 180 -7.141 18.182 31.798 1.00 48.43 C +ATOM 2529 SD MET A 180 -5.989 18.540 30.424 1.00 48.84 S +ATOM 2530 CE MET A 180 -6.844 17.680 29.131 1.00 48.81 C +ATOM 2531 NH MET A 180 -8.168 19.495 34.266 1.00 0.00 H +ATOM 2532 CH MET A 180 -10.339 19.513 32.252 1.00 0.00 H +ATOM 2533 CH13 MET A 180 -8.266 19.905 31.145 1.00 0.00 H +ATOM 2534 CH22 MET A 180 -8.943 18.432 30.635 1.00 0.00 H +ATOM 2535 CH12 MET A 180 -7.311 17.107 31.858 1.00 0.00 H +ATOM 2536 CH23 MET A 180 -6.724 18.564 32.730 1.00 0.00 H +ATOM 2537 CH1 MET A 180 -6.290 17.782 28.198 1.00 0.00 H +ATOM 2538 CH2 MET A 180 -6.928 16.624 29.390 1.00 0.00 H +ATOM 2539 CH3 MET A 180 -7.841 18.104 29.009 1.00 0.00 H +ATOM 2540 N GLY A 181 -9.984 17.239 34.316 1.00 44.37 N +ATOM 2541 CA GLY A 181 -10.573 15.994 34.761 1.00 41.51 C +ATOM 2542 C GLY A 181 -9.552 14.864 34.702 1.00 39.61 C +ATOM 2543 O GLY A 181 -9.088 14.413 35.748 1.00 39.53 O +ATOM 2544 NH GLY A 181 -9.523 17.851 34.974 1.00 0.00 H +ATOM 2545 CH13 GLY A 181 -11.424 15.748 34.126 1.00 0.00 H +ATOM 2546 CH22 GLY A 181 -10.931 16.107 35.784 1.00 0.00 H +ATOM 2547 N ARG A 182 -9.242 14.393 33.492 1.00 36.99 N +ATOM 2548 CA ARG A 182 -8.197 13.367 33.204 1.00 34.11 C +ATOM 2549 C ARG A 182 -8.053 13.364 31.693 1.00 33.48 C +ATOM 2550 O ARG A 182 -9.073 13.430 30.988 1.00 33.52 O +ATOM 2551 CB ARG A 182 -8.599 11.943 33.708 1.00 34.28 C +ATOM 2552 CG ARG A 182 -7.554 10.823 33.531 1.00 28.96 C +ATOM 2553 CD ARG A 182 -8.126 9.418 33.501 1.00 28.40 C +ATOM 2554 NE ARG A 182 -9.121 9.278 32.438 1.00 30.92 N +ATOM 2555 CZ ARG A 182 -10.436 9.118 32.610 1.00 31.50 C +ATOM 2556 NH1 ARG A 182 -10.956 9.073 33.827 1.00 32.71 N +ATOM 2557 NH2 ARG A 182 -11.251 9.034 31.537 1.00 32.74 N +ATOM 2558 NH ARG A 182 -9.732 14.733 32.677 1.00 0.00 H +ATOM 2559 CH ARG A 182 -7.254 13.665 33.662 1.00 0.00 H +ATOM 2560 CH13 ARG A 182 -9.531 11.643 33.229 1.00 0.00 H +ATOM 2561 CH22 ARG A 182 -8.887 12.002 34.758 1.00 0.00 H +ATOM 2562 CH13 ARG A 182 -6.812 10.893 34.326 1.00 0.00 H +ATOM 2563 CH22 ARG A 182 -6.986 11.001 32.618 1.00 0.00 H +ATOM 2564 CH12 ARG A 182 -8.588 9.194 34.462 1.00 0.00 H +ATOM 2565 CH23 ARG A 182 -7.320 8.702 33.341 1.00 0.00 H +ATOM 2566 NH ARG A 182 -8.734 9.311 31.506 1.00 0.00 H +ATOM 2567 NH11 ARG A 182 -11.952 8.952 33.947 1.00 0.00 H +ATOM 2568 NH12 ARG A 182 -10.357 9.160 34.636 1.00 0.00 H +ATOM 2569 NH2 ARG A 182 -12.245 8.913 31.666 1.00 0.00 H +ATOM 2570 N GLY A 183 -6.820 13.275 31.188 1.00 31.84 N +ATOM 2571 CA GLY A 183 -6.601 13.324 29.758 1.00 30.04 C +ATOM 2572 C GLY A 183 -5.431 14.184 29.332 1.00 29.33 C +ATOM 2573 O GLY A 183 -4.543 14.489 30.122 1.00 29.82 O +ATOM 2574 NH GLY A 183 -6.028 13.172 31.806 1.00 0.00 H +ATOM 2575 CH13 GLY A 183 -7.507 13.678 29.266 1.00 0.00 H +ATOM 2576 CH22 GLY A 183 -6.462 12.311 29.379 1.00 0.00 H +ATOM 2577 N THR A 184 -5.447 14.570 28.060 1.00 28.17 N +ATOM 2578 CA THR A 184 -4.352 15.243 27.388 1.00 25.93 C +ATOM 2579 C THR A 184 -4.931 16.126 26.298 1.00 25.83 C +ATOM 2580 O THR A 184 -5.819 15.693 25.564 1.00 24.49 O +ATOM 2581 CB THR A 184 -3.360 14.202 26.782 1.00 26.09 C +ATOM 2582 OG1 THR A 184 -2.825 13.382 27.826 1.00 25.19 O +ATOM 2583 CG2 THR A 184 -2.118 14.890 26.102 1.00 24.78 C +ATOM 2584 NH THR A 184 -6.263 14.399 27.491 1.00 0.00 H +ATOM 2585 CH THR A 184 -3.820 15.866 28.107 1.00 0.00 H +ATOM 2586 CH THR A 184 -3.880 13.579 26.054 1.00 0.00 H +ATOM 2587 OH1 THR A 184 -2.215 12.743 27.451 1.00 0.00 H +ATOM 2588 CH21 THR A 184 -1.456 14.126 25.695 1.00 0.00 H +ATOM 2589 CH22 THR A 184 -2.458 15.541 25.297 1.00 0.00 H +ATOM 2590 CH23 THR A 184 -1.578 15.480 26.843 1.00 0.00 H +ATOM 2591 N LYS A 185 -4.421 17.365 26.216 1.00 26.16 N +ATOM 2592 CA LYS A 185 -4.635 18.267 25.058 1.00 26.82 C +ATOM 2593 C LYS A 185 -3.275 18.514 24.454 1.00 26.85 C +ATOM 2594 O LYS A 185 -2.322 18.890 25.162 1.00 26.20 O +ATOM 2595 CB LYS A 185 -5.214 19.632 25.460 1.00 26.39 C +ATOM 2596 CG LYS A 185 -6.435 19.543 26.305 1.00 30.42 C +ATOM 2597 CD LYS A 185 -6.913 20.867 26.939 1.00 38.85 C +ATOM 2598 CE LYS A 185 -7.179 21.983 25.920 1.00 46.18 C +ATOM 2599 NZ LYS A 185 -6.814 23.332 26.506 1.00 50.94 N +ATOM 2600 NH LYS A 185 -3.856 17.730 26.970 1.00 0.00 H +ATOM 2601 CH LYS A 185 -5.286 17.787 24.327 1.00 0.00 H +ATOM 2602 CH13 LYS A 185 -5.437 20.209 24.562 1.00 0.00 H +ATOM 2603 CH22 LYS A 185 -4.452 20.207 25.986 1.00 0.00 H +ATOM 2604 CH13 LYS A 185 -6.276 18.805 27.091 1.00 0.00 H +ATOM 2605 CH22 LYS A 185 -7.247 19.111 25.720 1.00 0.00 H +ATOM 2606 CH13 LYS A 185 -6.174 21.208 27.664 1.00 0.00 H +ATOM 2607 CH22 LYS A 185 -7.817 20.684 27.519 1.00 0.00 H +ATOM 2608 CH12 LYS A 185 -8.234 21.980 25.645 1.00 0.00 H +ATOM 2609 CH23 LYS A 185 -6.586 21.804 25.023 1.00 0.00 H +ATOM 2610 NH1 LYS A 185 -6.994 24.055 25.825 1.00 0.00 H +ATOM 2611 NH2 LYS A 185 -7.370 23.502 27.332 1.00 0.00 H +ATOM 2612 N VAL A 186 -3.177 18.294 23.151 1.00 27.37 N +ATOM 2613 CA VAL A 186 -1.976 18.666 22.433 1.00 27.44 C +ATOM 2614 C VAL A 186 -2.341 19.848 21.546 1.00 28.56 C +ATOM 2615 O VAL A 186 -3.131 19.704 20.610 1.00 26.92 O +ATOM 2616 CB VAL A 186 -1.450 17.507 21.572 1.00 28.36 C +ATOM 2617 CG1 VAL A 186 -0.304 18.015 20.673 1.00 24.71 C +ATOM 2618 CG2 VAL A 186 -1.059 16.328 22.486 1.00 27.66 C +ATOM 2619 NH VAL A 186 -3.943 17.864 22.652 1.00 0.00 H +ATOM 2620 CH VAL A 186 -1.207 18.969 23.144 1.00 0.00 H +ATOM 2621 CH VAL A 186 -2.262 17.175 20.925 1.00 0.00 H +ATOM 2622 CH11 VAL A 186 0.070 17.194 20.062 1.00 0.00 H +ATOM 2623 CH12 VAL A 186 -0.674 18.810 20.026 1.00 0.00 H +ATOM 2624 CH13 VAL A 186 0.503 18.401 21.296 1.00 0.00 H +ATOM 2625 CH21 VAL A 186 -0.685 15.504 21.878 1.00 0.00 H +ATOM 2626 CH22 VAL A 186 -0.282 16.648 23.180 1.00 0.00 H +ATOM 2627 CH23 VAL A 186 -1.933 15.997 23.047 1.00 0.00 H +ATOM 2628 N ILE A 187 -1.798 21.020 21.882 1.00 29.24 N +ATOM 2629 CA ILE A 187 -2.144 22.236 21.163 1.00 29.91 C +ATOM 2630 C ILE A 187 -1.071 22.503 20.101 1.00 30.14 C +ATOM 2631 O ILE A 187 0.055 22.835 20.431 1.00 30.51 O +ATOM 2632 CB ILE A 187 -2.312 23.437 22.137 1.00 30.50 C +ATOM 2633 CG1 ILE A 187 -3.293 23.077 23.247 1.00 29.60 C +ATOM 2634 CG2 ILE A 187 -2.748 24.738 21.373 1.00 27.92 C +ATOM 2635 CD1 ILE A 187 -3.299 24.077 24.326 1.00 29.60 C +ATOM 2636 NH ILE A 187 -1.138 21.070 22.644 1.00 0.00 H +ATOM 2637 CH ILE A 187 -3.094 22.073 20.655 1.00 0.00 H +ATOM 2638 CH ILE A 187 -1.343 23.630 22.598 1.00 0.00 H +ATOM 2639 CH13 ILE A 187 -3.033 22.102 23.658 1.00 0.00 H +ATOM 2640 CH12 ILE A 187 -4.296 22.988 22.830 1.00 0.00 H +ATOM 2641 CH21 ILE A 187 -2.856 25.558 22.083 1.00 0.00 H +ATOM 2642 CH22 ILE A 187 -1.991 24.997 20.633 1.00 0.00 H +ATOM 2643 CH23 ILE A 187 -3.700 24.564 20.872 1.00 0.00 H +ATOM 2644 CH11 ILE A 187 -4.012 23.779 25.094 1.00 0.00 H +ATOM 2645 CH12 ILE A 187 -2.303 24.147 24.763 1.00 0.00 H +ATOM 2646 CH13 ILE A 187 -3.586 25.047 23.921 1.00 0.00 H +ATOM 2647 N LEU A 188 -1.419 22.299 18.835 1.00 30.72 N +ATOM 2648 CA LEU A 188 -0.483 22.519 17.750 1.00 30.08 C +ATOM 2649 C LEU A 188 -0.620 23.970 17.364 1.00 31.98 C +ATOM 2650 O LEU A 188 -1.678 24.359 16.867 1.00 33.63 O +ATOM 2651 CB LEU A 188 -0.778 21.631 16.552 1.00 28.88 C +ATOM 2652 CG LEU A 188 -0.715 20.135 16.783 1.00 27.09 C +ATOM 2653 CD1 LEU A 188 -1.256 19.448 15.570 1.00 27.54 C +ATOM 2654 CD2 LEU A 188 0.710 19.678 17.138 1.00 23.21 C +ATOM 2655 NH LEU A 188 -2.352 21.984 18.612 1.00 0.00 H +ATOM 2656 CH LEU A 188 0.531 22.330 18.101 1.00 0.00 H +ATOM 2657 CH13 LEU A 188 -0.107 21.896 15.735 1.00 0.00 H +ATOM 2658 CH22 LEU A 188 -1.755 21.890 16.145 1.00 0.00 H +ATOM 2659 CH LEU A 188 -1.365 19.896 17.624 1.00 0.00 H +ATOM 2660 CH11 LEU A 188 -1.219 18.369 15.716 1.00 0.00 H +ATOM 2661 CH12 LEU A 188 -2.288 19.757 15.407 1.00 0.00 H +ATOM 2662 CH13 LEU A 188 -0.655 19.717 14.701 1.00 0.00 H +ATOM 2663 CH21 LEU A 188 0.717 18.600 17.297 1.00 0.00 H +ATOM 2664 CH22 LEU A 188 1.387 19.929 16.321 1.00 0.00 H +ATOM 2665 CH23 LEU A 188 1.037 20.181 18.048 1.00 0.00 H +ATOM 2666 N HIS A 189 0.423 24.775 17.641 1.00 32.16 N +ATOM 2667 CA HIS A 189 0.524 26.145 17.112 1.00 32.46 C +ATOM 2668 C HIS A 189 1.122 26.091 15.716 1.00 32.28 C +ATOM 2669 O HIS A 189 2.321 25.923 15.538 1.00 32.64 O +ATOM 2670 CB HIS A 189 1.397 27.011 18.007 1.00 32.10 C +ATOM 2671 CG HIS A 189 0.942 27.052 19.440 1.00 33.53 C +ATOM 2672 ND1 HIS A 189 0.040 27.983 19.913 1.00 34.83 N +ATOM 2673 CD2 HIS A 189 1.256 26.269 20.495 1.00 33.63 C +ATOM 2674 CE1 HIS A 189 -0.165 27.783 21.202 1.00 35.52 C +ATOM 2675 NE2 HIS A 189 0.568 26.751 21.582 1.00 35.62 N +ATOM 2676 NH HIS A 189 1.173 24.445 18.231 1.00 0.00 H +ATOM 2677 CH HIS A 189 -0.474 26.581 17.057 1.00 0.00 H +ATOM 2678 CH13 HIS A 189 1.429 28.025 17.609 1.00 0.00 H +ATOM 2679 CH22 HIS A 189 2.426 26.653 17.964 1.00 0.00 H +ATOM 2680 NH1 HIS A 189 -0.349 28.673 19.286 1.00 0.00 H +ATOM 2681 CH2 HIS A 189 1.940 25.443 20.370 1.00 0.00 H +ATOM 2682 CH1 HIS A 189 -0.843 28.423 21.747 1.00 0.00 H +ATOM 2683 N LEU A 190 0.275 26.219 14.711 1.00 32.37 N +ATOM 2684 CA LEU A 190 0.697 25.911 13.346 1.00 32.33 C +ATOM 2685 C LEU A 190 1.639 26.947 12.730 1.00 33.28 C +ATOM 2686 O LEU A 190 1.574 28.168 13.041 1.00 32.00 O +ATOM 2687 CB LEU A 190 -0.533 25.714 12.459 1.00 31.49 C +ATOM 2688 CG LEU A 190 -1.495 24.553 12.773 1.00 31.53 C +ATOM 2689 CD1 LEU A 190 -2.674 24.591 11.847 1.00 29.86 C +ATOM 2690 CD2 LEU A 190 -0.815 23.169 12.665 1.00 30.90 C +ATOM 2691 NH LEU A 190 -0.670 26.531 14.884 1.00 0.00 H +ATOM 2692 CH LEU A 190 1.232 24.962 13.377 1.00 0.00 H +ATOM 2693 CH13 LEU A 190 -0.214 25.641 11.419 1.00 0.00 H +ATOM 2694 CH22 LEU A 190 -1.099 26.645 12.423 1.00 0.00 H +ATOM 2695 CH LEU A 190 -1.858 24.677 13.793 1.00 0.00 H +ATOM 2696 CH11 LEU A 190 -3.346 23.765 12.080 1.00 0.00 H +ATOM 2697 CH12 LEU A 190 -3.204 25.536 11.971 1.00 0.00 H +ATOM 2698 CH13 LEU A 190 -2.330 24.500 10.817 1.00 0.00 H +ATOM 2699 CH21 LEU A 190 -1.540 22.388 12.897 1.00 0.00 H +ATOM 2700 CH22 LEU A 190 -0.439 23.026 11.652 1.00 0.00 H +ATOM 2701 CH23 LEU A 190 0.014 23.115 13.370 1.00 0.00 H +ATOM 2702 N LYS A 191 2.523 26.442 11.859 1.00 34.33 N +ATOM 2703 CA LYS A 191 3.329 27.288 11.006 1.00 35.66 C +ATOM 2704 C LYS A 191 2.389 28.019 10.061 1.00 37.47 C +ATOM 2705 O LYS A 191 1.381 27.433 9.595 1.00 37.74 O +ATOM 2706 CB LYS A 191 4.300 26.451 10.190 1.00 34.47 C +ATOM 2707 CG LYS A 191 5.390 25.729 10.977 1.00 36.66 C +ATOM 2708 CD LYS A 191 6.216 24.824 10.043 1.00 39.06 C +ATOM 2709 CE LYS A 191 6.796 23.628 10.780 1.00 41.10 C +ATOM 2710 NZ LYS A 191 8.001 23.028 10.127 1.00 43.72 N +ATOM 2711 NH LYS A 191 2.642 25.442 11.783 1.00 0.00 H +ATOM 2712 CH LYS A 191 3.879 28.008 11.612 1.00 0.00 H +ATOM 2713 CH13 LYS A 191 4.762 27.078 9.428 1.00 0.00 H +ATOM 2714 CH22 LYS A 191 3.741 25.724 9.601 1.00 0.00 H +ATOM 2715 CH13 LYS A 191 4.932 25.123 11.759 1.00 0.00 H +ATOM 2716 CH22 LYS A 191 6.046 26.463 11.445 1.00 0.00 H +ATOM 2717 CH13 LYS A 191 7.025 25.404 9.599 1.00 0.00 H +ATOM 2718 CH22 LYS A 191 5.585 24.475 9.225 1.00 0.00 H +ATOM 2719 CH12 LYS A 191 6.027 22.864 10.890 1.00 0.00 H +ATOM 2720 CH23 LYS A 191 7.045 23.919 11.800 1.00 0.00 H +ATOM 2721 NH1 LYS A 191 8.325 22.243 10.674 1.00 0.00 H +ATOM 2722 NH2 LYS A 191 7.760 22.714 9.198 1.00 0.00 H +ATOM 2723 N GLU A 192 2.750 29.264 9.738 1.00 38.73 N +ATOM 2724 CA GLU A 192 2.039 30.124 8.767 1.00 40.53 C +ATOM 2725 C GLU A 192 1.515 29.474 7.487 1.00 39.59 C +ATOM 2726 O GLU A 192 0.410 29.788 7.023 1.00 39.54 O +ATOM 2727 CB GLU A 192 2.942 31.292 8.375 1.00 41.85 C +ATOM 2728 CG GLU A 192 2.326 32.355 7.453 1.00 48.20 C +ATOM 2729 CD GLU A 192 3.204 33.596 7.420 1.00 56.86 C +ATOM 2730 OE1 GLU A 192 4.284 33.513 6.798 1.00 61.81 O +ATOM 2731 OE2 GLU A 192 2.859 34.623 8.060 1.00 60.48 O +ATOM 2732 NH GLU A 192 3.563 29.682 10.168 1.00 0.00 H +ATOM 2733 CH GLU A 192 1.178 30.546 9.286 1.00 0.00 H +ATOM 2734 CH13 GLU A 192 3.852 30.904 7.918 1.00 0.00 H +ATOM 2735 CH22 GLU A 192 3.318 31.774 9.278 1.00 0.00 H +ATOM 2736 CH13 GLU A 192 1.334 32.622 7.818 1.00 0.00 H +ATOM 2737 CH22 GLU A 192 2.231 31.951 6.445 1.00 0.00 H +ATOM 2738 OH2 GLU A 192 3.515 35.313 7.937 1.00 0.00 H +ATOM 2739 N ASP A 193 2.311 28.579 6.907 1.00 39.99 N +ATOM 2740 CA ASP A 193 1.945 27.940 5.651 1.00 39.70 C +ATOM 2741 C ASP A 193 1.312 26.556 5.864 1.00 38.34 C +ATOM 2742 O ASP A 193 1.190 25.766 4.916 1.00 37.86 O +ATOM 2743 CB ASP A 193 3.164 27.907 4.693 1.00 41.58 C +ATOM 2744 CG ASP A 193 4.344 27.079 5.245 1.00 44.08 C +ATOM 2745 OD1 ASP A 193 4.309 26.676 6.438 1.00 48.43 O +ATOM 2746 OD2 ASP A 193 5.357 26.781 4.558 1.00 47.59 O +ATOM 2747 NH ASP A 193 3.190 28.330 7.338 1.00 0.00 H +ATOM 2748 CH ASP A 193 1.188 28.568 5.182 1.00 0.00 H +ATOM 2749 CH13 ASP A 193 3.497 28.926 4.496 1.00 0.00 H +ATOM 2750 CH22 ASP A 193 2.856 27.501 3.729 1.00 0.00 H +ATOM 2751 OH2 ASP A 193 5.966 26.265 5.092 1.00 0.00 H +ATOM 2752 N GLN A 194 0.887 26.285 7.099 1.00 37.04 N +ATOM 2753 CA GLN A 194 0.232 25.012 7.453 1.00 35.15 C +ATOM 2754 C GLN A 194 -1.253 25.142 7.878 1.00 35.27 C +ATOM 2755 O GLN A 194 -1.851 24.188 8.384 1.00 34.90 O +ATOM 2756 CB GLN A 194 1.031 24.295 8.535 1.00 34.02 C +ATOM 2757 CG GLN A 194 2.411 23.790 8.135 1.00 33.56 C +ATOM 2758 CD GLN A 194 2.524 23.177 6.706 1.00 33.41 C +ATOM 2759 OE1 GLN A 194 3.406 23.561 5.945 1.00 37.09 O +ATOM 2760 NE2 GLN A 194 1.685 22.225 6.382 1.00 29.82 N +ATOM 2761 NH GLN A 194 1.009 26.965 7.836 1.00 0.00 H +ATOM 2762 CH GLN A 194 0.257 24.381 6.565 1.00 0.00 H +ATOM 2763 CH13 GLN A 194 0.443 23.464 8.924 1.00 0.00 H +ATOM 2764 CH22 GLN A 194 1.125 24.947 9.404 1.00 0.00 H +ATOM 2765 CH13 GLN A 194 2.753 23.059 8.868 1.00 0.00 H +ATOM 2766 CH22 GLN A 194 3.134 24.599 8.237 1.00 0.00 H +ATOM 2767 NH21 GLN A 194 1.728 21.804 5.465 1.00 0.00 H +ATOM 2768 NH22 GLN A 194 0.995 21.912 7.049 1.00 0.00 H +ATOM 2769 N THR A 195 -1.845 26.320 7.654 1.00 35.16 N +ATOM 2770 CA THR A 195 -3.233 26.604 8.024 1.00 34.60 C +ATOM 2771 C THR A 195 -4.281 25.768 7.297 1.00 34.40 C +ATOM 2772 O THR A 195 -5.470 25.829 7.639 1.00 33.95 O +ATOM 2773 CB THR A 195 -3.571 28.086 7.903 1.00 35.00 C +ATOM 2774 OG1 THR A 195 -3.348 28.514 6.559 1.00 36.56 O +ATOM 2775 CG2 THR A 195 -2.592 28.937 8.719 1.00 36.43 C +ATOM 2776 NH THR A 195 -1.331 27.067 7.209 1.00 0.00 H +ATOM 2777 CH THR A 195 -3.324 26.355 9.081 1.00 0.00 H +ATOM 2778 CH THR A 195 -4.600 28.277 8.207 1.00 0.00 H +ATOM 2779 OH1 THR A 195 -3.560 29.447 6.480 1.00 0.00 H +ATOM 2780 CH21 THR A 195 -2.853 29.990 8.617 1.00 0.00 H +ATOM 2781 CH22 THR A 195 -2.647 28.649 9.769 1.00 0.00 H +ATOM 2782 CH23 THR A 195 -1.578 28.778 8.352 1.00 0.00 H +ATOM 2783 N GLU A 196 -3.857 24.933 6.357 1.00 34.02 N +ATOM 2784 CA GLU A 196 -4.811 24.015 5.740 1.00 34.85 C +ATOM 2785 C GLU A 196 -5.399 23.022 6.759 1.00 34.77 C +ATOM 2786 O GLU A 196 -6.515 22.494 6.582 1.00 34.32 O +ATOM 2787 CB GLU A 196 -4.166 23.293 4.554 1.00 34.56 C +ATOM 2788 CG GLU A 196 -3.260 22.149 4.939 1.00 34.93 C +ATOM 2789 CD GLU A 196 -2.479 21.594 3.750 1.00 35.78 C +ATOM 2790 OE1 GLU A 196 -1.485 22.217 3.365 1.00 35.57 O +ATOM 2791 OE2 GLU A 196 -2.854 20.533 3.198 1.00 36.39 O +ATOM 2792 NH GLU A 196 -2.886 24.938 6.077 1.00 0.00 H +ATOM 2793 CH GLU A 196 -5.636 24.612 5.351 1.00 0.00 H +ATOM 2794 CH13 GLU A 196 -3.606 24.011 3.955 1.00 0.00 H +ATOM 2795 CH22 GLU A 196 -4.946 22.927 3.886 1.00 0.00 H +ATOM 2796 CH13 GLU A 196 -3.853 21.352 5.387 1.00 0.00 H +ATOM 2797 CH22 GLU A 196 -2.562 22.482 5.707 1.00 0.00 H +ATOM 2798 OH2 GLU A 196 -2.261 20.322 2.473 1.00 0.00 H +ATOM 2799 N TYR A 197 -4.642 22.764 7.824 1.00 34.39 N +ATOM 2800 CA TYR A 197 -5.073 21.816 8.851 1.00 34.77 C +ATOM 2801 C TYR A 197 -6.069 22.414 9.838 1.00 35.55 C +ATOM 2802 O TYR A 197 -6.462 21.782 10.806 1.00 36.38 O +ATOM 2803 CB TYR A 197 -3.858 21.205 9.528 1.00 34.23 C +ATOM 2804 CG TYR A 197 -2.996 20.510 8.503 1.00 32.18 C +ATOM 2805 CD1 TYR A 197 -3.448 19.358 7.861 1.00 26.35 C +ATOM 2806 CD2 TYR A 197 -1.752 21.037 8.142 1.00 28.39 C +ATOM 2807 CE1 TYR A 197 -2.663 18.725 6.880 1.00 28.46 C +ATOM 2808 CE2 TYR A 197 -0.948 20.419 7.168 1.00 29.64 C +ATOM 2809 CZ TYR A 197 -1.419 19.263 6.538 1.00 31.89 C +ATOM 2810 OH TYR A 197 -0.645 18.639 5.596 1.00 29.73 O +ATOM 2811 NH TYR A 197 -3.751 23.227 7.934 1.00 0.00 H +ATOM 2812 CH TYR A 197 -5.588 21.005 8.336 1.00 0.00 H +ATOM 2813 CH13 TYR A 197 -4.184 20.484 10.277 1.00 0.00 H +ATOM 2814 CH22 TYR A 197 -3.281 21.991 10.015 1.00 0.00 H +ATOM 2815 CH1 TYR A 197 -4.411 18.941 8.115 1.00 0.00 H +ATOM 2816 CH2 TYR A 197 -1.390 21.938 8.614 1.00 0.00 H +ATOM 2817 CH1 TYR A 197 -3.023 17.829 6.396 1.00 0.00 H +ATOM 2818 CH2 TYR A 197 0.015 20.838 6.918 1.00 0.00 H +ATOM 2819 OH TYR A 197 0.171 19.129 5.476 1.00 0.00 H +ATOM 2820 N LEU A 198 -6.494 23.636 9.554 1.00 36.73 N +ATOM 2821 CA LEU A 198 -7.568 24.301 10.269 1.00 38.78 C +ATOM 2822 C LEU A 198 -8.874 24.222 9.480 1.00 39.36 C +ATOM 2823 O LEU A 198 -9.906 24.668 9.956 1.00 40.84 O +ATOM 2824 CB LEU A 198 -7.218 25.789 10.499 1.00 39.55 C +ATOM 2825 CG LEU A 198 -6.016 26.209 11.373 1.00 40.31 C +ATOM 2826 CD1 LEU A 198 -5.775 27.696 11.268 1.00 36.21 C +ATOM 2827 CD2 LEU A 198 -6.206 25.798 12.819 1.00 43.67 C +ATOM 2828 NH LEU A 198 -6.065 24.158 8.803 1.00 0.00 H +ATOM 2829 CH LEU A 198 -7.706 23.815 11.235 1.00 0.00 H +ATOM 2830 CH13 LEU A 198 -8.108 26.309 10.853 1.00 0.00 H +ATOM 2831 CH22 LEU A 198 -7.139 26.285 9.532 1.00 0.00 H +ATOM 2832 CH LEU A 198 -5.131 25.699 10.993 1.00 0.00 H +ATOM 2833 CH11 LEU A 198 -4.924 27.972 11.891 1.00 0.00 H +ATOM 2834 CH12 LEU A 198 -5.565 27.958 10.231 1.00 0.00 H +ATOM 2835 CH13 LEU A 198 -6.661 28.233 11.606 1.00 0.00 H +ATOM 2836 CH21 LEU A 198 -5.340 26.110 13.403 1.00 0.00 H +ATOM 2837 CH22 LEU A 198 -7.103 26.273 13.217 1.00 0.00 H +ATOM 2838 CH23 LEU A 198 -6.312 24.715 12.878 1.00 0.00 H +ATOM 2839 N GLU A 199 -8.833 23.693 8.265 1.00 39.82 N +ATOM 2840 CA GLU A 199 -10.013 23.661 7.405 1.00 40.76 C +ATOM 2841 C GLU A 199 -10.749 22.351 7.602 1.00 40.25 C +ATOM 2842 O GLU A 199 -10.133 21.257 7.662 1.00 39.91 O +ATOM 2843 CB GLU A 199 -9.608 23.763 5.933 1.00 41.36 C +ATOM 2844 CG GLU A 199 -9.537 25.154 5.323 1.00 46.28 C +ATOM 2845 CD GLU A 199 -8.730 25.094 4.024 1.00 57.58 C +ATOM 2846 OE1 GLU A 199 -9.058 24.242 3.117 1.00 60.32 O +ATOM 2847 OE2 GLU A 199 -7.732 25.865 3.915 1.00 62.41 O +ATOM 2848 NH GLU A 199 -7.971 23.300 7.914 1.00 0.00 H +ATOM 2849 CH GLU A 199 -10.672 24.491 7.660 1.00 0.00 H +ATOM 2850 CH13 GLU A 199 -10.275 23.143 5.334 1.00 0.00 H +ATOM 2851 CH22 GLU A 199 -8.652 23.260 5.789 1.00 0.00 H +ATOM 2852 CH13 GLU A 199 -9.049 25.833 6.023 1.00 0.00 H +ATOM 2853 CH22 GLU A 199 -10.545 25.508 5.108 1.00 0.00 H +ATOM 2854 OH2 GLU A 199 -7.315 25.731 3.061 1.00 0.00 H +ATOM 2855 N GLU A 200 -12.069 22.448 7.649 1.00 40.26 N +ATOM 2856 CA GLU A 200 -12.880 21.303 8.052 1.00 40.64 C +ATOM 2857 C GLU A 200 -12.770 20.094 7.090 1.00 38.95 C +ATOM 2858 O GLU A 200 -12.565 18.949 7.513 1.00 38.94 O +ATOM 2859 CB GLU A 200 -14.329 21.747 8.212 1.00 41.43 C +ATOM 2860 CG GLU A 200 -15.309 20.586 8.320 1.00 45.15 C +ATOM 2861 CD GLU A 200 -16.696 21.061 8.616 1.00 52.21 C +ATOM 2862 OE1 GLU A 200 -17.093 22.138 8.081 1.00 54.26 O +ATOM 2863 OE2 GLU A 200 -17.378 20.356 9.397 1.00 56.67 O +ATOM 2864 NH GLU A 200 -12.520 23.318 7.405 1.00 0.00 H +ATOM 2865 CH GLU A 200 -12.526 20.978 9.030 1.00 0.00 H +ATOM 2866 CH13 GLU A 200 -14.609 22.379 7.369 1.00 0.00 H +ATOM 2867 CH22 GLU A 200 -14.418 22.379 9.095 1.00 0.00 H +ATOM 2868 CH13 GLU A 200 -14.982 19.908 9.108 1.00 0.00 H +ATOM 2869 CH22 GLU A 200 -15.310 20.024 7.386 1.00 0.00 H +ATOM 2870 OH2 GLU A 200 -18.244 20.753 9.514 1.00 0.00 H +ATOM 2871 N ARG A 201 -12.927 20.379 5.807 1.00 38.09 N +ATOM 2872 CA ARG A 201 -12.861 19.385 4.747 1.00 38.76 C +ATOM 2873 C ARG A 201 -11.508 18.675 4.747 1.00 36.97 C +ATOM 2874 O ARG A 201 -11.435 17.477 4.467 1.00 36.70 O +ATOM 2875 CB ARG A 201 -13.137 20.046 3.387 1.00 39.16 C +ATOM 2876 CG ARG A 201 -12.137 21.172 3.114 1.00 45.40 C +ATOM 2877 CD ARG A 201 -12.683 22.428 2.449 1.00 52.46 C +ATOM 2878 NE ARG A 201 -11.596 23.281 1.959 1.00 56.96 N +ATOM 2879 CZ ARG A 201 -11.611 23.912 0.786 1.00 59.54 C +ATOM 2880 NH1 ARG A 201 -12.652 23.792 -0.034 1.00 58.61 N +ATOM 2881 NH2 ARG A 201 -10.576 24.661 0.428 1.00 61.96 N +ATOM 2882 NH ARG A 201 -13.104 21.331 5.519 1.00 0.00 H +ATOM 2883 CH ARG A 201 -13.637 18.641 4.928 1.00 0.00 H +ATOM 2884 CH13 ARG A 201 -14.149 20.450 3.379 1.00 0.00 H +ATOM 2885 CH22 ARG A 201 -13.065 19.297 2.598 1.00 0.00 H +ATOM 2886 CH13 ARG A 201 -11.311 20.782 2.520 1.00 0.00 H +ATOM 2887 CH22 ARG A 201 -11.642 21.446 4.046 1.00 0.00 H +ATOM 2888 CH12 ARG A 201 -13.286 22.985 3.166 1.00 0.00 H +ATOM 2889 CH23 ARG A 201 -13.327 22.147 1.616 1.00 0.00 H +ATOM 2890 NH ARG A 201 -10.800 23.376 2.573 1.00 0.00 H +ATOM 2891 NH11 ARG A 201 -12.654 24.274 -0.921 1.00 0.00 H +ATOM 2892 NH12 ARG A 201 -13.440 23.219 0.231 1.00 0.00 H +ATOM 2893 NH2 ARG A 201 -10.583 25.141 -0.461 1.00 0.00 H +ATOM 2894 N ARG A 202 -10.457 19.424 5.091 1.00 35.59 N +ATOM 2895 CA ARG A 202 -9.085 18.912 5.148 1.00 33.69 C +ATOM 2896 C ARG A 202 -8.959 17.893 6.263 1.00 32.70 C +ATOM 2897 O ARG A 202 -8.464 16.792 6.020 1.00 31.66 O +ATOM 2898 CB ARG A 202 -8.058 20.067 5.301 1.00 32.79 C +ATOM 2899 CG ARG A 202 -6.595 19.697 5.120 1.00 30.88 C +ATOM 2900 CD ARG A 202 -6.251 18.804 3.909 1.00 31.92 C +ATOM 2901 NE ARG A 202 -4.802 18.570 3.782 1.00 28.94 N +ATOM 2902 CZ ARG A 202 -4.234 17.402 3.482 1.00 32.43 C +ATOM 2903 NH1 ARG A 202 -4.978 16.328 3.242 1.00 32.78 N +ATOM 2904 NH2 ARG A 202 -2.910 17.302 3.395 1.00 31.92 N +ATOM 2905 NH ARG A 202 -10.587 20.397 5.329 1.00 0.00 H +ATOM 2906 CH ARG A 202 -8.879 18.404 4.206 1.00 0.00 H +ATOM 2907 CH13 ARG A 202 -8.191 20.540 6.274 1.00 0.00 H +ATOM 2908 CH22 ARG A 202 -8.314 20.869 4.609 1.00 0.00 H +ATOM 2909 CH13 ARG A 202 -6.229 19.223 6.031 1.00 0.00 H +ATOM 2910 CH22 ARG A 202 -5.997 20.608 5.076 1.00 0.00 H +ATOM 2911 CH12 ARG A 202 -6.624 19.270 2.997 1.00 0.00 H +ATOM 2912 CH23 ARG A 202 -6.765 17.848 4.006 1.00 0.00 H +ATOM 2913 NH ARG A 202 -4.227 19.385 3.943 1.00 0.00 H +ATOM 2914 NH11 ARG A 202 -4.537 15.448 3.016 1.00 0.00 H +ATOM 2915 NH12 ARG A 202 -5.985 16.391 3.286 1.00 0.00 H +ATOM 2916 NH2 ARG A 202 -2.484 16.415 3.167 1.00 0.00 H +ATOM 2917 N ILE A 203 -9.411 18.260 7.470 1.00 32.36 N +ATOM 2918 CA ILE A 203 -9.326 17.376 8.649 1.00 32.10 C +ATOM 2919 C ILE A 203 -10.137 16.092 8.433 1.00 33.56 C +ATOM 2920 O ILE A 203 -9.594 14.994 8.690 1.00 33.53 O +ATOM 2921 CB ILE A 203 -9.686 18.107 10.007 1.00 32.08 C +ATOM 2922 CG1 ILE A 203 -8.801 19.338 10.232 1.00 31.33 C +ATOM 2923 CG2 ILE A 203 -9.582 17.153 11.200 1.00 31.39 C +ATOM 2924 CD1 ILE A 203 -9.411 20.395 11.153 1.00 30.26 C +ATOM 2925 NH ILE A 203 -9.828 19.171 7.597 1.00 0.00 H +ATOM 2926 CH ILE A 203 -8.283 17.071 8.731 1.00 0.00 H +ATOM 2927 CH ILE A 203 -10.720 18.446 9.940 1.00 0.00 H +ATOM 2928 CH13 ILE A 203 -8.562 19.792 9.270 1.00 0.00 H +ATOM 2929 CH12 ILE A 203 -7.838 19.022 10.633 1.00 0.00 H +ATOM 2930 CH21 ILE A 203 -9.836 17.687 12.116 1.00 0.00 H +ATOM 2931 CH22 ILE A 203 -10.273 16.321 11.062 1.00 0.00 H +ATOM 2932 CH23 ILE A 203 -8.564 16.771 11.273 1.00 0.00 H +ATOM 2933 CH11 ILE A 203 -8.719 21.230 11.257 1.00 0.00 H +ATOM 2934 CH12 ILE A 203 -10.349 20.752 10.727 1.00 0.00 H +ATOM 2935 CH13 ILE A 203 -9.601 19.958 12.133 1.00 0.00 H +ATOM 2936 N LYS A 204 -11.389 16.232 7.938 1.00 33.56 N +ATOM 2937 CA LYS A 204 -12.281 15.108 7.616 1.00 34.28 C +ATOM 2938 C LYS A 204 -11.587 14.151 6.663 1.00 33.98 C +ATOM 2939 O LYS A 204 -11.546 12.938 6.899 1.00 32.94 O +ATOM 2940 CB LYS A 204 -13.540 15.591 6.878 1.00 34.96 C +ATOM 2941 CG LYS A 204 -14.759 15.911 7.688 1.00 39.81 C +ATOM 2942 CD LYS A 204 -16.021 15.874 6.811 1.00 45.14 C +ATOM 2943 CE LYS A 204 -17.196 16.493 7.559 1.00 48.99 C +ATOM 2944 NZ LYS A 204 -17.194 17.979 7.449 1.00 53.39 N +ATOM 2945 NH LYS A 204 -11.764 17.154 7.768 1.00 0.00 H +ATOM 2946 CH LYS A 204 -12.563 14.584 8.529 1.00 0.00 H +ATOM 2947 CH13 LYS A 204 -13.803 14.865 6.109 1.00 0.00 H +ATOM 2948 CH22 LYS A 204 -13.284 16.454 6.263 1.00 0.00 H +ATOM 2949 CH13 LYS A 204 -14.652 16.902 8.129 1.00 0.00 H +ATOM 2950 CH22 LYS A 204 -14.858 15.187 8.497 1.00 0.00 H +ATOM 2951 CH13 LYS A 204 -16.256 14.840 6.557 1.00 0.00 H +ATOM 2952 CH22 LYS A 204 -15.841 16.432 5.892 1.00 0.00 H +ATOM 2953 CH12 LYS A 204 -17.148 16.207 8.610 1.00 0.00 H +ATOM 2954 CH23 LYS A 204 -18.130 16.101 7.156 1.00 0.00 H +ATOM 2955 NH1 LYS A 204 -17.983 18.356 7.954 1.00 0.00 H +ATOM 2956 NH2 LYS A 204 -16.338 18.345 7.841 1.00 0.00 H +ATOM 2957 N GLU A 205 -11.077 14.716 5.558 1.00 33.57 N +ATOM 2958 CA GLU A 205 -10.288 13.958 4.597 1.00 33.94 C +ATOM 2959 C GLU A 205 -9.183 13.075 5.269 1.00 33.45 C +ATOM 2960 O GLU A 205 -9.138 11.855 5.086 1.00 32.75 O +ATOM 2961 CB GLU A 205 -9.706 14.909 3.552 1.00 33.81 C +ATOM 2962 CG GLU A 205 -8.987 14.194 2.432 1.00 34.04 C +ATOM 2963 CD GLU A 205 -8.306 15.169 1.516 1.00 32.78 C +ATOM 2964 OE1 GLU A 205 -7.708 16.135 2.041 1.00 30.00 O +ATOM 2965 OE2 GLU A 205 -8.401 14.963 0.277 1.00 33.41 O +ATOM 2966 NH GLU A 205 -11.236 15.696 5.372 1.00 0.00 H +ATOM 2967 CH GLU A 205 -10.970 13.284 4.078 1.00 0.00 H +ATOM 2968 CH13 GLU A 205 -9.020 15.604 4.037 1.00 0.00 H +ATOM 2969 CH22 GLU A 205 -10.505 15.522 3.136 1.00 0.00 H +ATOM 2970 CH13 GLU A 205 -9.702 13.600 1.863 1.00 0.00 H +ATOM 2971 CH22 GLU A 205 -8.247 13.513 2.852 1.00 0.00 H +ATOM 2972 OH2 GLU A 205 -7.928 15.649 -0.199 1.00 0.00 H +ATOM 2973 N ILE A 206 -8.323 13.710 6.066 1.00 33.46 N +ATOM 2974 CA ILE A 206 -7.215 13.011 6.744 1.00 33.18 C +ATOM 2975 C ILE A 206 -7.707 11.953 7.756 1.00 32.79 C +ATOM 2976 O ILE A 206 -7.222 10.814 7.782 1.00 30.95 O +ATOM 2977 CB ILE A 206 -6.313 14.040 7.440 1.00 33.23 C +ATOM 2978 CG1 ILE A 206 -5.707 14.999 6.407 1.00 35.67 C +ATOM 2979 CG2 ILE A 206 -5.202 13.347 8.201 1.00 33.74 C +ATOM 2980 CD1 ILE A 206 -5.090 16.288 7.036 1.00 38.30 C +ATOM 2981 NH ILE A 206 -8.418 14.703 6.222 1.00 0.00 H +ATOM 2982 CH ILE A 206 -6.622 12.502 5.984 1.00 0.00 H +ATOM 2983 CH ILE A 206 -6.915 14.616 8.143 1.00 0.00 H +ATOM 2984 CH13 ILE A 206 -6.471 15.280 5.683 1.00 0.00 H +ATOM 2985 CH12 ILE A 206 -4.943 14.476 5.832 1.00 0.00 H +ATOM 2986 CH21 ILE A 206 -4.574 14.093 8.687 1.00 0.00 H +ATOM 2987 CH22 ILE A 206 -5.633 12.689 8.955 1.00 0.00 H +ATOM 2988 CH23 ILE A 206 -4.598 12.760 7.509 1.00 0.00 H +ATOM 2989 CH11 ILE A 206 -4.681 16.918 6.246 1.00 0.00 H +ATOM 2990 CH12 ILE A 206 -5.863 16.836 7.574 1.00 0.00 H +ATOM 2991 CH13 ILE A 206 -4.294 16.010 7.727 1.00 0.00 H +ATOM 2992 N VAL A 207 -8.680 12.339 8.595 1.00 32.41 N +ATOM 2993 CA VAL A 207 -9.261 11.385 9.531 1.00 32.19 C +ATOM 2994 C VAL A 207 -9.813 10.197 8.793 1.00 33.10 C +ATOM 2995 O VAL A 207 -9.553 9.082 9.177 1.00 32.92 O +ATOM 2996 CB VAL A 207 -10.284 12.010 10.498 1.00 32.48 C +ATOM 2997 CG1 VAL A 207 -11.010 10.906 11.334 1.00 29.37 C +ATOM 2998 CG2 VAL A 207 -9.586 13.044 11.381 1.00 29.36 C +ATOM 2999 NH VAL A 207 -9.012 13.293 8.579 1.00 0.00 H +ATOM 3000 CH VAL A 207 -8.440 11.014 10.145 1.00 0.00 H +ATOM 3001 CH VAL A 207 -11.035 12.529 9.903 1.00 0.00 H +ATOM 3002 CH11 VAL A 207 -11.727 11.373 12.009 1.00 0.00 H +ATOM 3003 CH12 VAL A 207 -11.534 10.226 10.662 1.00 0.00 H +ATOM 3004 CH13 VAL A 207 -10.276 10.348 11.915 1.00 0.00 H +ATOM 3005 CH21 VAL A 207 -10.310 13.486 12.065 1.00 0.00 H +ATOM 3006 CH22 VAL A 207 -8.795 12.559 11.953 1.00 0.00 H +ATOM 3007 CH23 VAL A 207 -9.154 13.825 10.755 1.00 0.00 H +ATOM 3008 N LYS A 208 -10.517 10.430 7.696 1.00 35.00 N +ATOM 3009 CA LYS A 208 -11.107 9.334 6.950 1.00 37.22 C +ATOM 3010 C LYS A 208 -10.036 8.442 6.281 1.00 37.55 C +ATOM 3011 O LYS A 208 -10.187 7.226 6.202 1.00 36.61 O +ATOM 3012 CB LYS A 208 -12.107 9.883 5.929 1.00 37.20 C +ATOM 3013 CG LYS A 208 -12.557 8.853 4.906 1.00 42.63 C +ATOM 3014 CD LYS A 208 -13.692 9.431 4.022 1.00 52.47 C +ATOM 3015 CE LYS A 208 -13.995 8.505 2.807 1.00 56.46 C +ATOM 3016 NZ LYS A 208 -15.484 8.309 2.617 1.00 59.81 N +ATOM 3017 NH LYS A 208 -10.647 11.377 7.371 1.00 0.00 H +ATOM 3018 CH LYS A 208 -11.661 8.714 7.655 1.00 0.00 H +ATOM 3019 CH13 LYS A 208 -11.666 10.736 5.413 1.00 0.00 H +ATOM 3020 CH22 LYS A 208 -12.978 10.278 6.452 1.00 0.00 H +ATOM 3021 CH13 LYS A 208 -12.916 7.962 5.421 1.00 0.00 H +ATOM 3022 CH22 LYS A 208 -11.712 8.574 4.276 1.00 0.00 H +ATOM 3023 CH13 LYS A 208 -13.404 10.419 3.662 1.00 0.00 H +ATOM 3024 CH22 LYS A 208 -14.594 9.549 4.622 1.00 0.00 H +ATOM 3025 CH12 LYS A 208 -13.518 7.537 2.961 1.00 0.00 H +ATOM 3026 CH23 LYS A 208 -13.568 8.941 1.904 1.00 0.00 H +ATOM 3027 NH1 LYS A 208 -15.646 7.706 1.824 1.00 0.00 H +ATOM 3028 NH2 LYS A 208 -15.877 7.887 3.446 1.00 0.00 H +ATOM 3029 N LYS A 209 -8.967 9.077 5.794 1.00 38.60 N +ATOM 3030 CA LYS A 209 -7.860 8.411 5.097 1.00 39.11 C +ATOM 3031 C LYS A 209 -6.956 7.533 6.001 1.00 38.82 C +ATOM 3032 O LYS A 209 -6.557 6.428 5.606 1.00 37.98 O +ATOM 3033 CB LYS A 209 -7.051 9.481 4.340 1.00 39.59 C +ATOM 3034 CG LYS A 209 -5.703 9.069 3.788 1.00 42.63 C +ATOM 3035 CD LYS A 209 -5.163 10.141 2.825 1.00 47.30 C +ATOM 3036 CE LYS A 209 -4.092 9.531 1.873 1.00 52.00 C +ATOM 3037 NZ LYS A 209 -3.273 10.538 1.042 1.00 52.16 N +ATOM 3038 NH LYS A 209 -8.885 10.079 5.895 1.00 0.00 H +ATOM 3039 CH LYS A 209 -8.301 7.753 4.348 1.00 0.00 H +ATOM 3040 CH13 LYS A 209 -6.924 10.354 4.981 1.00 0.00 H +ATOM 3041 CH22 LYS A 209 -7.660 9.886 3.532 1.00 0.00 H +ATOM 3042 CH13 LYS A 209 -5.802 8.122 3.258 1.00 0.00 H +ATOM 3043 CH22 LYS A 209 -5.000 8.933 4.610 1.00 0.00 H +ATOM 3044 CH13 LYS A 209 -4.718 10.954 3.399 1.00 0.00 H +ATOM 3045 CH22 LYS A 209 -5.985 10.546 2.235 1.00 0.00 H +ATOM 3046 CH12 LYS A 209 -4.571 8.818 1.203 1.00 0.00 H +ATOM 3047 CH23 LYS A 209 -3.412 8.905 2.451 1.00 0.00 H +ATOM 3048 NH1 LYS A 209 -2.612 10.039 0.463 1.00 0.00 H +ATOM 3049 NH2 LYS A 209 -3.895 11.076 0.455 1.00 0.00 H +ATOM 3050 N HIS A 210 -6.661 8.013 7.214 1.00 38.47 N +ATOM 3051 CA HIS A 210 -5.632 7.414 8.072 1.00 38.41 C +ATOM 3052 C HIS A 210 -6.141 6.928 9.403 1.00 38.55 C +ATOM 3053 O HIS A 210 -5.452 6.140 10.069 1.00 38.63 O +ATOM 3054 CB HIS A 210 -4.513 8.424 8.374 1.00 38.74 C +ATOM 3055 CG HIS A 210 -3.761 8.890 7.164 1.00 39.66 C +ATOM 3056 ND1 HIS A 210 -3.040 8.031 6.352 1.00 41.26 N +ATOM 3057 CD2 HIS A 210 -3.602 10.127 6.637 1.00 40.04 C +ATOM 3058 CE1 HIS A 210 -2.468 8.725 5.382 1.00 39.60 C +ATOM 3059 NE2 HIS A 210 -2.802 9.995 5.525 1.00 40.50 N +ATOM 3060 NH HIS A 210 -7.154 8.818 7.572 1.00 0.00 H +ATOM 3061 CH HIS A 210 -5.195 6.567 7.543 1.00 0.00 H +ATOM 3062 CH13 HIS A 210 -3.814 7.987 9.087 1.00 0.00 H +ATOM 3063 CH22 HIS A 210 -4.934 9.286 8.892 1.00 0.00 H +ATOM 3064 NH1 HIS A 210 -3.019 7.042 6.556 1.00 0.00 H +ATOM 3065 CH2 HIS A 210 -4.074 10.978 7.105 1.00 0.00 H +ATOM 3066 CH1 HIS A 210 -1.851 8.224 4.651 1.00 0.00 H +ATOM 3067 N SER A 211 -7.318 7.400 9.811 1.00 38.36 N +ATOM 3068 CA SER A 211 -7.788 7.168 11.182 1.00 38.98 C +ATOM 3069 C SER A 211 -9.214 6.648 11.262 1.00 39.51 C +ATOM 3070 O SER A 211 -9.891 6.827 12.276 1.00 38.52 O +ATOM 3071 CB SER A 211 -7.634 8.443 12.034 1.00 38.50 C +ATOM 3072 OG SER A 211 -6.276 8.836 12.134 1.00 38.20 O +ATOM 3073 NH SER A 211 -7.900 7.925 9.174 1.00 0.00 H +ATOM 3074 CH SER A 211 -7.142 6.407 11.620 1.00 0.00 H +ATOM 3075 CH12 SER A 211 -8.034 8.263 13.032 1.00 0.00 H +ATOM 3076 CH23 SER A 211 -8.213 9.251 11.586 1.00 0.00 H +ATOM 3077 OH SER A 211 -6.211 9.631 12.669 1.00 0.00 H +ATOM 3078 N GLN A 212 -9.657 5.992 10.196 1.00 40.48 N +ATOM 3079 CA GLN A 212 -11.070 5.585 10.068 1.00 41.71 C +ATOM 3080 C GLN A 212 -11.509 4.476 11.014 1.00 40.70 C +ATOM 3081 O GLN A 212 -12.672 4.377 11.298 1.00 40.94 O +ATOM 3082 CB GLN A 212 -11.413 5.226 8.618 1.00 42.20 C +ATOM 3083 CG GLN A 212 -10.749 3.948 8.115 1.00 48.07 C +ATOM 3084 CD GLN A 212 -9.452 4.135 7.278 1.00 54.59 C +ATOM 3085 OE1 GLN A 212 -8.344 4.364 7.825 1.00 58.90 O +ATOM 3086 NE2 GLN A 212 -9.583 3.974 5.962 1.00 55.73 N +ATOM 3087 NH GLN A 212 -9.022 5.759 9.446 1.00 0.00 H +ATOM 3088 CH GLN A 212 -11.668 6.461 10.320 1.00 0.00 H +ATOM 3089 CH13 GLN A 212 -11.140 6.056 7.966 1.00 0.00 H +ATOM 3090 CH22 GLN A 212 -12.494 5.136 8.514 1.00 0.00 H +ATOM 3091 CH13 GLN A 212 -11.471 3.372 7.536 1.00 0.00 H +ATOM 3092 CH22 GLN A 212 -10.539 3.295 8.962 1.00 0.00 H +ATOM 3093 NH21 GLN A 212 -8.781 4.081 5.358 1.00 0.00 H +ATOM 3094 NH22 GLN A 212 -10.485 3.745 5.569 1.00 0.00 H +ATOM 3095 N PHE A 213 -10.577 3.678 11.543 1.00 40.31 N +ATOM 3096 CA PHE A 213 -10.929 2.537 12.394 1.00 39.19 C +ATOM 3097 C PHE A 213 -10.567 2.681 13.871 1.00 38.14 C +ATOM 3098 O PHE A 213 -10.378 1.697 14.583 1.00 37.48 O +ATOM 3099 CB PHE A 213 -10.333 1.260 11.796 1.00 39.07 C +ATOM 3100 CG PHE A 213 -10.953 0.897 10.484 1.00 40.96 C +ATOM 3101 CD1 PHE A 213 -12.353 0.765 10.384 1.00 40.66 C +ATOM 3102 CD2 PHE A 213 -10.162 0.740 9.343 1.00 40.19 C +ATOM 3103 CE1 PHE A 213 -12.976 0.445 9.159 1.00 44.60 C +ATOM 3104 CE2 PHE A 213 -10.753 0.427 8.111 1.00 42.34 C +ATOM 3105 CZ PHE A 213 -12.175 0.277 8.007 1.00 42.99 C +ATOM 3106 NH PHE A 213 -9.599 3.853 11.360 1.00 0.00 H +ATOM 3107 CH PHE A 213 -12.013 2.431 12.345 1.00 0.00 H +ATOM 3108 CH13 PHE A 213 -10.463 0.436 12.498 1.00 0.00 H +ATOM 3109 CH22 PHE A 213 -9.258 1.388 11.666 1.00 0.00 H +ATOM 3110 CH1 PHE A 213 -12.973 0.909 11.257 1.00 0.00 H +ATOM 3111 CH2 PHE A 213 -9.091 0.860 9.408 1.00 0.00 H +ATOM 3112 CH1 PHE A 213 -14.049 0.332 9.112 1.00 0.00 H +ATOM 3113 CH2 PHE A 213 -10.137 0.298 7.234 1.00 0.00 H +ATOM 3114 CH PHE A 213 -12.635 0.038 7.060 1.00 0.00 H +ATOM 3115 N ILE A 214 -10.463 3.921 14.323 1.00 36.76 N +ATOM 3116 CA ILE A 214 -10.191 4.179 15.730 1.00 35.02 C +ATOM 3117 C ILE A 214 -11.442 3.829 16.589 1.00 34.98 C +ATOM 3118 O ILE A 214 -12.563 4.175 16.207 1.00 36.29 O +ATOM 3119 CB ILE A 214 -9.687 5.632 15.895 1.00 34.70 C +ATOM 3120 CG1 ILE A 214 -8.361 5.819 15.107 1.00 31.52 C +ATOM 3121 CG2 ILE A 214 -9.629 6.054 17.400 1.00 31.51 C +ATOM 3122 CD1 ILE A 214 -7.081 5.330 15.834 1.00 29.48 C +ATOM 3123 NH ILE A 214 -10.573 4.700 13.690 1.00 0.00 H +ATOM 3124 CH ILE A 214 -9.384 3.514 16.037 1.00 0.00 H +ATOM 3125 CH ILE A 214 -10.427 6.275 15.419 1.00 0.00 H +ATOM 3126 CH13 ILE A 214 -8.245 6.870 14.841 1.00 0.00 H +ATOM 3127 CH12 ILE A 214 -8.441 5.318 14.143 1.00 0.00 H +ATOM 3128 CH21 ILE A 214 -9.271 7.081 17.476 1.00 0.00 H +ATOM 3129 CH22 ILE A 214 -10.626 5.984 17.836 1.00 0.00 H +ATOM 3130 CH23 ILE A 214 -8.950 5.392 17.938 1.00 0.00 H +ATOM 3131 CH11 ILE A 214 -6.212 5.506 15.199 1.00 0.00 H +ATOM 3132 CH12 ILE A 214 -6.963 5.876 16.770 1.00 0.00 H +ATOM 3133 CH13 ILE A 214 -7.167 4.264 16.044 1.00 0.00 H +ATOM 3134 N GLY A 215 -11.256 3.128 17.707 1.00 33.50 N +ATOM 3135 CA GLY A 215 -12.378 2.627 18.490 1.00 33.93 C +ATOM 3136 C GLY A 215 -12.975 3.518 19.571 1.00 34.01 C +ATOM 3137 O GLY A 215 -13.419 3.030 20.644 1.00 34.21 O +ATOM 3138 NH GLY A 215 -10.319 2.932 18.030 1.00 0.00 H +ATOM 3139 CH13 GLY A 215 -12.105 1.668 18.930 1.00 0.00 H +ATOM 3140 CH22 GLY A 215 -13.171 2.309 17.813 1.00 0.00 H +ATOM 3141 N TYR A 216 -12.971 4.826 19.313 1.00 32.64 N +ATOM 3142 CA TYR A 216 -13.522 5.816 20.227 1.00 31.96 C +ATOM 3143 C TYR A 216 -14.132 6.822 19.305 1.00 31.35 C +ATOM 3144 O TYR A 216 -13.684 6.959 18.163 1.00 31.68 O +ATOM 3145 CB TYR A 216 -12.405 6.457 21.080 1.00 31.50 C +ATOM 3146 CG TYR A 216 -11.697 5.417 21.929 1.00 32.70 C +ATOM 3147 CD1 TYR A 216 -12.247 5.010 23.164 1.00 30.99 C +ATOM 3148 CD2 TYR A 216 -10.518 4.774 21.472 1.00 30.91 C +ATOM 3149 CE1 TYR A 216 -11.642 4.030 23.931 1.00 28.85 C +ATOM 3150 CE2 TYR A 216 -9.904 3.775 22.232 1.00 27.36 C +ATOM 3151 CZ TYR A 216 -10.475 3.416 23.473 1.00 30.43 C +ATOM 3152 OH TYR A 216 -9.906 2.441 24.265 1.00 24.40 O +ATOM 3153 NH TYR A 216 -12.573 5.169 18.451 1.00 0.00 H +ATOM 3154 CH TYR A 216 -14.284 5.368 20.865 1.00 0.00 H +ATOM 3155 CH13 TYR A 216 -12.836 7.221 21.727 1.00 0.00 H +ATOM 3156 CH22 TYR A 216 -11.682 6.944 20.425 1.00 0.00 H +ATOM 3157 CH1 TYR A 216 -13.157 5.466 23.526 1.00 0.00 H +ATOM 3158 CH2 TYR A 216 -10.082 5.055 20.524 1.00 0.00 H +ATOM 3159 CH1 TYR A 216 -12.073 3.744 24.879 1.00 0.00 H +ATOM 3160 CH2 TYR A 216 -9.009 3.292 21.868 1.00 0.00 H +ATOM 3161 OH TYR A 216 -9.115 2.103 23.838 1.00 0.00 H +ATOM 3162 N PRO A 217 -15.154 7.532 19.757 1.00 31.33 N +ATOM 3163 CA PRO A 217 -15.707 8.596 18.920 1.00 31.13 C +ATOM 3164 C PRO A 217 -14.663 9.710 18.809 1.00 31.01 C +ATOM 3165 O PRO A 217 -14.001 10.058 19.784 1.00 30.26 O +ATOM 3166 CB PRO A 217 -16.977 9.044 19.680 1.00 32.68 C +ATOM 3167 CG PRO A 217 -16.987 8.305 21.006 1.00 29.33 C +ATOM 3168 CD PRO A 217 -15.827 7.421 21.069 1.00 31.25 C +ATOM 3169 CH PRO A 217 -15.966 8.213 17.933 1.00 0.00 H +ATOM 3170 CH13 PRO A 217 -17.860 8.768 19.104 1.00 0.00 H +ATOM 3171 CH22 PRO A 217 -16.930 10.117 19.863 1.00 0.00 H +ATOM 3172 CH13 PRO A 217 -17.899 7.713 21.085 1.00 0.00 H +ATOM 3173 CH22 PRO A 217 -16.940 9.025 21.823 1.00 0.00 H +ATOM 3174 CH13 PRO A 217 -15.152 7.765 21.853 1.00 0.00 H +ATOM 3175 CH22 PRO A 217 -16.162 6.394 21.219 1.00 0.00 H +ATOM 3176 N ILE A 218 -14.467 10.181 17.586 1.00 31.50 N +ATOM 3177 CA ILE A 218 -13.636 11.327 17.261 1.00 30.96 C +ATOM 3178 C ILE A 218 -14.542 12.450 16.748 1.00 31.47 C +ATOM 3179 O ILE A 218 -15.064 12.371 15.635 1.00 31.10 O +ATOM 3180 CB ILE A 218 -12.641 10.969 16.152 1.00 31.08 C +ATOM 3181 CG1 ILE A 218 -11.762 9.770 16.549 1.00 29.82 C +ATOM 3182 CG2 ILE A 218 -11.852 12.231 15.651 1.00 30.28 C +ATOM 3183 CD1 ILE A 218 -10.824 9.348 15.419 1.00 25.38 C +ATOM 3184 NH ILE A 218 -14.912 9.736 16.796 1.00 0.00 H +ATOM 3185 CH ILE A 218 -13.099 11.660 18.149 1.00 0.00 H +ATOM 3186 CH ILE A 218 -13.241 10.634 15.306 1.00 0.00 H +ATOM 3187 CH13 ILE A 218 -12.399 8.929 16.825 1.00 0.00 H +ATOM 3188 CH12 ILE A 218 -11.175 10.027 17.431 1.00 0.00 H +ATOM 3189 CH21 ILE A 218 -11.156 11.937 14.865 1.00 0.00 H +ATOM 3190 CH22 ILE A 218 -12.554 12.966 15.258 1.00 0.00 H +ATOM 3191 CH23 ILE A 218 -11.297 12.667 16.482 1.00 0.00 H +ATOM 3192 CH11 ILE A 218 -10.223 8.499 15.743 1.00 0.00 H +ATOM 3193 CH12 ILE A 218 -11.411 9.064 14.546 1.00 0.00 H +ATOM 3194 CH13 ILE A 218 -10.168 10.179 15.161 1.00 0.00 H +ATOM 3195 N THR A 219 -14.693 13.514 17.533 1.00 32.16 N +ATOM 3196 CA THR A 219 -15.546 14.632 17.117 1.00 32.39 C +ATOM 3197 C THR A 219 -14.735 15.773 16.502 1.00 33.06 C +ATOM 3198 O THR A 219 -13.888 16.398 17.166 1.00 32.80 O +ATOM 3199 CB THR A 219 -16.314 15.117 18.313 1.00 32.90 C +ATOM 3200 OG1 THR A 219 -17.034 13.998 18.865 1.00 33.71 O +ATOM 3201 CG2 THR A 219 -17.418 16.193 17.932 1.00 33.10 C +ATOM 3202 NH THR A 219 -14.218 13.556 18.423 1.00 0.00 H +ATOM 3203 CH THR A 219 -16.255 14.270 16.373 1.00 0.00 H +ATOM 3204 CH THR A 219 -15.631 15.527 19.057 1.00 0.00 H +ATOM 3205 OH1 THR A 219 -17.533 14.286 19.633 1.00 0.00 H +ATOM 3206 CH21 THR A 219 -17.943 16.510 18.833 1.00 0.00 H +ATOM 3207 CH22 THR A 219 -16.940 17.056 17.468 1.00 0.00 H +ATOM 3208 CH23 THR A 219 -18.129 15.753 17.233 1.00 0.00 H +ATOM 3209 N LEU A 220 -14.991 16.048 15.221 1.00 33.22 N +ATOM 3210 CA LEU A 220 -14.387 17.202 14.590 1.00 32.90 C +ATOM 3211 C LEU A 220 -15.249 18.465 14.808 1.00 33.33 C +ATOM 3212 O LEU A 220 -16.263 18.688 14.125 1.00 33.18 O +ATOM 3213 CB LEU A 220 -14.074 16.914 13.109 1.00 32.99 C +ATOM 3214 CG LEU A 220 -13.577 18.142 12.302 1.00 33.45 C +ATOM 3215 CD1 LEU A 220 -12.250 18.801 12.845 1.00 29.85 C +ATOM 3216 CD2 LEU A 220 -13.507 17.839 10.826 1.00 34.27 C +ATOM 3217 NH LEU A 220 -15.608 15.450 14.690 1.00 0.00 H +ATOM 3218 CH LEU A 220 -13.434 17.376 15.089 1.00 0.00 H +ATOM 3219 CH13 LEU A 220 -14.960 16.500 12.627 1.00 0.00 H +ATOM 3220 CH22 LEU A 220 -13.334 16.117 13.045 1.00 0.00 H +ATOM 3221 CH LEU A 220 -14.351 18.901 12.412 1.00 0.00 H +ATOM 3222 CH11 LEU A 220 -11.982 19.651 12.217 1.00 0.00 H +ATOM 3223 CH12 LEU A 220 -12.405 19.142 13.869 1.00 0.00 H +ATOM 3224 CH13 LEU A 220 -11.445 18.067 12.825 1.00 0.00 H +ATOM 3225 CH21 LEU A 220 -13.155 18.720 10.290 1.00 0.00 H +ATOM 3226 CH22 LEU A 220 -12.817 17.012 10.657 1.00 0.00 H +ATOM 3227 CH23 LEU A 220 -14.498 17.565 10.463 1.00 0.00 H +ATOM 3228 N PHE A 221 -14.830 19.277 15.781 1.00 34.37 N +ATOM 3229 CA PHE A 221 -15.433 20.571 16.079 1.00 34.55 C +ATOM 3230 C PHE A 221 -15.277 21.500 14.868 1.00 36.71 C +ATOM 3231 O PHE A 221 -14.238 21.495 14.191 1.00 36.16 O +ATOM 3232 CB PHE A 221 -14.726 21.255 17.261 1.00 32.62 C +ATOM 3233 CG PHE A 221 -15.111 20.761 18.640 1.00 31.80 C +ATOM 3234 CD1 PHE A 221 -15.183 19.383 18.953 1.00 29.05 C +ATOM 3235 CD2 PHE A 221 -15.287 21.681 19.679 1.00 28.36 C +ATOM 3236 CE1 PHE A 221 -15.497 18.954 20.256 1.00 29.70 C +ATOM 3237 CE2 PHE A 221 -15.588 21.264 20.975 1.00 28.14 C +ATOM 3238 CZ PHE A 221 -15.716 19.897 21.270 1.00 29.68 C +ATOM 3239 NH PHE A 221 -14.050 19.007 16.363 1.00 0.00 H +ATOM 3240 CH PHE A 221 -16.490 20.440 16.309 1.00 0.00 H +ATOM 3241 CH13 PHE A 221 -14.892 22.331 17.205 1.00 0.00 H +ATOM 3242 CH22 PHE A 221 -13.647 21.166 17.135 1.00 0.00 H +ATOM 3243 CH1 PHE A 221 -14.996 18.645 18.187 1.00 0.00 H +ATOM 3244 CH2 PHE A 221 -15.190 22.739 19.486 1.00 0.00 H +ATOM 3245 CH1 PHE A 221 -15.569 17.899 20.474 1.00 0.00 H +ATOM 3246 CH2 PHE A 221 -15.724 21.994 21.759 1.00 0.00 H +ATOM 3247 CH PHE A 221 -15.980 19.569 22.265 1.00 0.00 H +ATOM 3248 N VAL A 222 -16.293 22.324 14.611 1.00 39.23 N +ATOM 3249 CA VAL A 222 -16.212 23.301 13.531 1.00 42.36 C +ATOM 3250 C VAL A 222 -16.122 24.734 14.097 1.00 43.95 C +ATOM 3251 O VAL A 222 -16.483 24.967 15.232 1.00 44.45 O +ATOM 3252 CB VAL A 222 -17.369 23.118 12.521 1.00 42.33 C +ATOM 3253 CG1 VAL A 222 -17.476 21.681 12.113 1.00 43.39 C +ATOM 3254 CG2 VAL A 222 -18.668 23.536 13.095 1.00 43.17 C +ATOM 3255 NH VAL A 222 -17.134 22.277 15.168 1.00 0.00 H +ATOM 3256 CH VAL A 222 -15.283 23.109 12.994 1.00 0.00 H +ATOM 3257 CH VAL A 222 -17.164 23.721 11.637 1.00 0.00 H +ATOM 3258 CH11 VAL A 222 -18.294 21.565 11.402 1.00 0.00 H +ATOM 3259 CH12 VAL A 222 -16.543 21.364 11.647 1.00 0.00 H +ATOM 3260 CH13 VAL A 222 -17.669 21.067 12.992 1.00 0.00 H +ATOM 3261 CH21 VAL A 222 -19.456 23.392 12.355 1.00 0.00 H +ATOM 3262 CH22 VAL A 222 -18.886 22.935 13.978 1.00 0.00 H +ATOM 3263 CH23 VAL A 222 -18.620 24.588 13.375 1.00 0.00 H +ATOM 3264 N GLU A 223 -15.619 25.690 13.330 1.00 46.70 N +ATOM 3265 CA GLU A 223 -15.616 27.088 13.785 1.00 48.98 C +ATOM 3266 C GLU A 223 -16.912 27.809 13.411 1.00 50.28 C +ATOM 3267 O GLU A 223 -17.365 27.664 12.274 1.00 51.03 O +ATOM 3268 CB GLU A 223 -14.450 27.765 13.143 1.00 49.32 C +ATOM 3269 CG GLU A 223 -13.156 27.273 13.733 1.00 51.67 C +ATOM 3270 CD GLU A 223 -12.051 28.292 13.569 1.00 52.76 C +ATOM 3271 OE1 GLU A 223 -12.191 29.432 14.068 1.00 54.30 O +ATOM 3272 OE2 GLU A 223 -11.062 27.934 12.915 1.00 52.94 O +ATOM 3273 NH GLU A 223 -15.234 25.461 12.425 1.00 0.00 H +ATOM 3274 CH GLU A 223 -15.492 27.112 14.868 1.00 0.00 H +ATOM 3275 CH13 GLU A 223 -14.530 28.842 13.290 1.00 0.00 H +ATOM 3276 CH22 GLU A 223 -14.459 27.566 12.071 1.00 0.00 H +ATOM 3277 CH13 GLU A 223 -12.866 26.342 13.246 1.00 0.00 H +ATOM 3278 CH22 GLU A 223 -13.298 27.060 14.792 1.00 0.00 H +ATOM 3279 OH2 GLU A 223 -10.427 28.653 12.874 1.00 0.00 H +ATOM 3280 N LYS A 224 -17.505 28.648 14.271 1.00 51.92 N +ATOM 3281 CA LYS A 224 -16.885 29.440 15.328 1.00 53.33 C +ATOM 3282 C LYS A 224 -17.851 29.626 16.544 1.00 53.43 C +ATOM 3283 O LYS A 224 -17.476 29.652 17.739 1.00 53.09 O +ATOM 3284 CB LYS A 224 -16.523 30.812 14.719 1.00 53.99 C +ATOM 3285 CG LYS A 224 -17.281 31.147 13.409 1.00 56.86 C +ATOM 3286 CD LYS A 224 -16.362 31.743 12.340 1.00 61.95 C +ATOM 3287 CE LYS A 224 -16.928 31.544 10.938 1.00 65.16 C +ATOM 3288 NZ LYS A 224 -17.737 32.741 10.567 1.00 68.63 N +ATOM 3289 NH LYS A 224 -18.504 28.790 14.230 1.00 0.00 H +ATOM 3290 CH LYS A 224 -15.975 28.943 15.664 1.00 0.00 H +ATOM 3291 CH LYS A 224 -18.898 29.736 16.304 1.00 0.00 H +ATOM 3292 CH13 LYS A 224 -15.449 30.854 14.536 1.00 0.00 H +ATOM 3293 CH22 LYS A 224 -16.710 31.594 15.455 1.00 0.00 H +ATOM 3294 CH13 LYS A 224 -18.087 31.848 13.626 1.00 0.00 H +ATOM 3295 CH22 LYS A 224 -17.750 30.243 13.021 1.00 0.00 H +ATOM 3296 CH13 LYS A 224 -15.380 31.275 12.404 1.00 0.00 H +ATOM 3297 CH22 LYS A 224 -16.228 32.808 12.529 1.00 0.00 H +ATOM 3298 CH12 LYS A 224 -17.563 30.658 10.925 1.00 0.00 H +ATOM 3299 CH23 LYS A 224 -16.109 31.426 10.229 1.00 0.00 H +ATOM 3300 NH1 LYS A 224 -18.116 32.617 9.639 1.00 0.00 H +ATOM 3301 NH2 LYS A 224 -18.493 32.854 11.227 1.00 0.00 H +TER 3302 LYS A 224 +CONECT 1 2 10 11 +CONECT 2 1 3 5 12 +CONECT 3 2 4 +CONECT 3 4 +CONECT 4 3 +CONECT 4 3 +CONECT 5 2 6 13 14 +CONECT 6 5 7 15 16 +CONECT 7 6 8 9 +CONECT 7 8 +CONECT 8 7 +CONECT 8 7 +CONECT 9 7 17 +CONECT 18 19 25 +CONECT 19 18 20 22 26 +CONECT 20 19 21 +CONECT 20 21 +CONECT 21 20 +CONECT 21 20 +CONECT 22 19 23 24 27 +CONECT 23 22 28 29 30 +CONECT 24 22 31 32 33 +CONECT 34 35 43 +CONECT 35 34 36 38 44 +CONECT 36 35 37 +CONECT 36 37 +CONECT 37 36 +CONECT 37 36 +CONECT 38 35 39 45 46 +CONECT 39 38 40 47 48 +CONECT 40 39 41 42 +CONECT 40 41 +CONECT 41 40 +CONECT 41 40 +CONECT 42 40 49 +CONECT 50 51 57 +CONECT 51 50 52 54 58 +CONECT 52 51 53 +CONECT 52 53 +CONECT 53 52 +CONECT 53 52 +CONECT 54 51 55 56 59 +CONECT 55 54 60 +CONECT 56 54 61 62 63 +CONECT 64 65 75 +CONECT 65 64 66 68 76 +CONECT 66 65 67 +CONECT 66 67 +CONECT 67 66 +CONECT 67 66 +CONECT 68 65 69 77 78 +CONECT 69 68 70 71 +CONECT 69 70 +CONECT 70 69 72 79 +CONECT 70 69 +CONECT 71 69 73 80 +CONECT 71 73 +CONECT 72 70 74 81 +CONECT 72 74 +CONECT 73 71 74 82 +CONECT 73 71 +CONECT 74 72 73 83 +CONECT 74 72 +CONECT 84 85 89 +CONECT 85 84 86 88 90 +CONECT 86 85 87 +CONECT 86 87 +CONECT 87 86 +CONECT 87 86 +CONECT 88 85 91 92 93 +CONECT 94 95 105 +CONECT 95 94 96 98 106 +CONECT 96 95 97 +CONECT 96 97 +CONECT 97 96 +CONECT 97 96 +CONECT 98 95 99 107 108 +CONECT 99 98 100 101 +CONECT 99 100 +CONECT 100 99 102 109 +CONECT 100 99 +CONECT 101 99 103 110 +CONECT 101 103 +CONECT 102 100 104 111 +CONECT 102 104 +CONECT 103 101 104 112 +CONECT 103 101 +CONECT 104 102 103 113 +CONECT 104 102 +CONECT 114 115 123 +CONECT 115 114 116 118 124 +CONECT 116 115 117 +CONECT 116 117 +CONECT 117 116 +CONECT 117 116 +CONECT 118 115 119 125 126 +CONECT 119 118 120 127 128 +CONECT 120 119 121 122 +CONECT 120 121 +CONECT 121 120 +CONECT 121 120 +CONECT 122 120 129 130 +CONECT 131 132 136 +CONECT 132 131 133 135 137 +CONECT 133 132 134 +CONECT 133 134 +CONECT 134 133 +CONECT 134 133 +CONECT 135 132 138 139 140 +CONECT 141 142 150 +CONECT 142 141 143 145 151 +CONECT 143 142 144 +CONECT 143 144 +CONECT 144 143 +CONECT 144 143 +CONECT 145 142 146 152 153 +CONECT 146 145 147 154 155 +CONECT 147 146 148 149 +CONECT 147 148 +CONECT 148 147 +CONECT 148 147 +CONECT 149 147 156 +CONECT 157 158 165 +CONECT 158 157 159 161 166 +CONECT 159 158 160 +CONECT 159 160 +CONECT 160 159 +CONECT 160 159 +CONECT 161 158 162 163 167 +CONECT 162 161 164 168 169 +CONECT 163 161 170 171 172 +CONECT 164 162 173 174 175 +CONECT 176 177 181 +CONECT 177 176 178 180 182 +CONECT 178 177 179 +CONECT 178 179 +CONECT 179 178 +CONECT 179 178 +CONECT 180 177 183 184 185 +CONECT 186 187 195 +CONECT 187 186 188 190 196 +CONECT 188 187 189 +CONECT 188 189 +CONECT 189 188 +CONECT 189 188 +CONECT 190 187 191 197 198 +CONECT 191 190 192 199 200 +CONECT 192 191 193 194 +CONECT 192 193 +CONECT 193 192 +CONECT 193 192 +CONECT 194 192 201 202 +CONECT 203 204 211 +CONECT 204 203 205 207 212 +CONECT 205 204 206 +CONECT 205 206 +CONECT 206 205 +CONECT 206 205 +CONECT 207 204 208 213 214 +CONECT 208 207 209 210 215 +CONECT 209 208 216 217 218 +CONECT 210 208 219 220 221 +CONECT 222 223 230 +CONECT 223 222 224 226 231 +CONECT 224 223 225 +CONECT 224 225 +CONECT 225 224 +CONECT 225 224 +CONECT 226 223 227 232 233 +CONECT 227 226 228 234 235 +CONECT 228 227 229 +CONECT 229 228 236 237 238 +CONECT 239 240 245 +CONECT 240 239 241 243 246 +CONECT 241 240 242 +CONECT 241 242 +CONECT 242 241 +CONECT 242 241 +CONECT 243 240 244 247 248 +CONECT 244 243 249 +CONECT 250 251 258 +CONECT 251 250 252 254 259 +CONECT 252 251 253 +CONECT 252 253 +CONECT 253 252 +CONECT 253 252 +CONECT 254 251 255 260 261 +CONECT 255 254 256 257 262 +CONECT 256 255 263 264 265 +CONECT 257 255 266 267 268 +CONECT 269 270 277 +CONECT 270 269 271 273 278 +CONECT 271 270 272 288 +CONECT 271 272 +CONECT 272 271 +CONECT 272 271 +CONECT 273 270 274 275 279 +CONECT 274 273 276 280 281 +CONECT 275 273 282 283 284 +CONECT 276 274 285 286 287 +CONECT 288 271 289 296 +CONECT 289 288 290 292 297 +CONECT 290 289 291 +CONECT 290 291 +CONECT 291 290 +CONECT 291 290 +CONECT 292 289 293 294 298 +CONECT 293 292 295 299 300 +CONECT 294 292 301 302 303 +CONECT 295 293 304 305 306 +CONECT 307 308 315 +CONECT 308 307 309 311 316 +CONECT 309 308 310 +CONECT 309 310 +CONECT 310 309 +CONECT 310 309 +CONECT 311 308 312 317 318 +CONECT 312 311 313 314 +CONECT 312 313 +CONECT 313 312 +CONECT 313 312 +CONECT 314 312 319 320 +CONECT 321 322 328 +CONECT 322 321 323 325 329 +CONECT 323 322 324 +CONECT 323 324 +CONECT 324 323 +CONECT 324 323 +CONECT 325 322 326 327 330 +CONECT 326 325 331 +CONECT 327 325 332 333 334 +CONECT 335 336 346 +CONECT 336 335 337 339 347 +CONECT 337 336 338 +CONECT 337 338 +CONECT 338 337 +CONECT 338 337 +CONECT 339 336 340 348 349 +CONECT 340 339 341 342 +CONECT 340 341 +CONECT 341 340 343 350 +CONECT 341 340 +CONECT 342 340 344 351 +CONECT 342 344 +CONECT 343 341 345 352 +CONECT 343 345 +CONECT 344 342 345 353 +CONECT 344 342 +CONECT 345 343 344 354 +CONECT 345 343 +CONECT 355 356 367 +CONECT 356 355 357 359 368 +CONECT 357 356 358 +CONECT 357 358 +CONECT 358 357 +CONECT 358 357 +CONECT 359 356 360 369 370 +CONECT 360 359 361 362 +CONECT 360 361 +CONECT 361 360 363 371 +CONECT 361 360 +CONECT 362 360 364 372 +CONECT 362 364 +CONECT 363 361 365 373 +CONECT 363 365 +CONECT 364 362 365 374 +CONECT 364 362 +CONECT 365 363 364 366 +CONECT 365 363 +CONECT 366 365 375 +CONECT 376 377 382 +CONECT 377 376 378 380 383 +CONECT 378 377 379 +CONECT 378 379 +CONECT 379 378 +CONECT 379 378 +CONECT 380 377 381 384 385 +CONECT 381 380 386 +CONECT 387 388 395 +CONECT 388 387 389 391 396 +CONECT 389 388 390 +CONECT 389 390 +CONECT 390 389 +CONECT 390 389 +CONECT 391 388 392 397 398 +CONECT 392 391 393 394 +CONECT 392 393 +CONECT 393 392 +CONECT 393 392 +CONECT 394 392 399 400 +CONECT 401 402 410 +CONECT 402 401 403 405 411 +CONECT 403 402 404 +CONECT 403 404 +CONECT 404 403 +CONECT 404 403 +CONECT 405 402 406 412 413 +CONECT 406 405 407 414 415 +CONECT 407 406 408 416 417 +CONECT 408 407 409 418 419 +CONECT 409 408 420 421 +CONECT 422 423 431 +CONECT 423 422 424 426 432 +CONECT 424 423 425 +CONECT 424 425 +CONECT 425 424 +CONECT 425 424 +CONECT 426 423 427 433 434 +CONECT 427 426 428 435 436 +CONECT 428 427 429 430 +CONECT 428 429 +CONECT 429 428 +CONECT 429 428 +CONECT 430 428 437 +CONECT 438 439 446 +CONECT 439 438 440 442 447 +CONECT 440 439 441 +CONECT 440 441 +CONECT 441 440 +CONECT 441 440 +CONECT 442 439 443 444 448 +CONECT 443 442 445 449 450 +CONECT 444 442 451 452 453 +CONECT 445 443 454 455 456 +CONECT 457 458 468 +CONECT 458 457 459 461 469 +CONECT 459 458 460 +CONECT 459 460 +CONECT 460 459 +CONECT 460 459 +CONECT 461 458 462 470 471 +CONECT 462 461 463 464 +CONECT 462 463 +CONECT 463 462 465 472 +CONECT 463 462 +CONECT 464 462 466 473 +CONECT 464 466 +CONECT 465 463 467 474 +CONECT 465 467 +CONECT 466 464 467 475 +CONECT 466 464 +CONECT 467 465 466 476 +CONECT 467 465 +CONECT 477 478 485 +CONECT 478 477 479 481 486 +CONECT 479 478 480 +CONECT 479 480 +CONECT 480 479 +CONECT 480 479 +CONECT 481 478 482 487 488 +CONECT 482 481 483 484 489 +CONECT 483 482 490 491 492 +CONECT 484 482 493 494 495 +CONECT 496 497 507 +CONECT 497 496 498 500 508 +CONECT 498 497 499 +CONECT 498 499 +CONECT 499 498 +CONECT 499 498 +CONECT 500 497 501 509 510 +CONECT 501 500 502 511 512 +CONECT 502 501 503 513 514 +CONECT 503 502 504 515 +CONECT 504 503 505 506 +CONECT 504 506 +CONECT 505 504 516 517 +CONECT 506 504 518 +CONECT 506 504 +CONECT 519 520 528 +CONECT 520 519 521 523 529 +CONECT 521 520 522 +CONECT 521 522 +CONECT 522 521 +CONECT 522 521 +CONECT 523 520 524 530 531 +CONECT 524 523 525 532 533 +CONECT 525 524 526 527 +CONECT 525 526 +CONECT 526 525 +CONECT 526 525 +CONECT 527 525 534 +CONECT 535 536 543 +CONECT 536 535 537 539 544 +CONECT 537 536 538 +CONECT 537 538 +CONECT 538 537 +CONECT 538 537 +CONECT 539 536 540 545 546 +CONECT 540 539 541 542 547 +CONECT 541 540 548 549 550 +CONECT 542 540 551 552 553 +CONECT 554 555 562 +CONECT 555 554 556 558 563 +CONECT 556 555 557 +CONECT 556 557 +CONECT 557 556 +CONECT 557 556 +CONECT 558 555 559 560 564 +CONECT 559 558 561 565 566 +CONECT 560 558 567 568 569 +CONECT 561 559 570 571 572 +CONECT 573 574 579 +CONECT 574 573 575 577 580 +CONECT 575 574 576 +CONECT 575 576 +CONECT 576 575 +CONECT 576 575 +CONECT 577 574 578 581 582 +CONECT 578 577 583 +CONECT 584 585 592 +CONECT 585 584 586 588 593 +CONECT 586 585 587 +CONECT 586 587 +CONECT 587 586 +CONECT 587 586 +CONECT 588 585 589 594 595 +CONECT 589 588 590 591 +CONECT 589 590 +CONECT 590 589 +CONECT 590 589 +CONECT 591 589 596 597 +CONECT 598 599 604 +CONECT 599 598 600 602 605 +CONECT 600 599 601 609 +CONECT 600 601 +CONECT 601 600 +CONECT 601 600 +CONECT 602 599 603 606 607 +CONECT 603 602 608 +CONECT 609 600 610 615 +CONECT 610 609 611 613 616 +CONECT 611 610 612 +CONECT 611 612 +CONECT 612 611 +CONECT 612 611 +CONECT 613 610 614 617 618 +CONECT 614 613 619 +CONECT 620 621 628 +CONECT 621 620 622 624 629 +CONECT 622 621 623 +CONECT 622 623 +CONECT 623 622 +CONECT 623 622 +CONECT 624 621 625 630 631 +CONECT 625 624 626 627 +CONECT 625 626 +CONECT 626 625 +CONECT 626 625 +CONECT 627 625 632 +CONECT 633 634 638 +CONECT 634 633 635 637 639 +CONECT 635 634 636 +CONECT 635 636 +CONECT 636 635 +CONECT 636 635 +CONECT 637 634 640 641 642 +CONECT 643 644 651 +CONECT 644 643 645 647 652 +CONECT 645 644 646 +CONECT 645 646 +CONECT 646 645 +CONECT 646 645 +CONECT 647 644 648 653 654 +CONECT 648 647 649 650 655 +CONECT 649 648 656 657 658 +CONECT 650 648 659 660 661 +CONECT 662 663 670 +CONECT 663 662 664 666 671 +CONECT 664 663 665 +CONECT 664 665 +CONECT 665 664 +CONECT 665 664 +CONECT 666 663 667 672 673 +CONECT 667 666 668 669 +CONECT 667 668 +CONECT 668 667 +CONECT 668 667 +CONECT 669 667 674 +CONECT 675 676 684 +CONECT 676 675 677 679 685 +CONECT 677 676 678 +CONECT 677 678 +CONECT 678 677 +CONECT 678 677 +CONECT 679 676 680 686 687 +CONECT 680 679 681 688 689 +CONECT 681 680 682 690 691 +CONECT 682 681 683 692 693 +CONECT 683 682 694 695 +CONECT 696 697 704 +CONECT 697 696 698 700 705 +CONECT 698 697 699 +CONECT 698 699 +CONECT 699 698 +CONECT 699 698 +CONECT 700 697 701 702 706 +CONECT 701 700 703 707 708 +CONECT 702 700 709 710 711 +CONECT 703 701 712 713 714 +CONECT 715 716 726 +CONECT 716 715 717 719 727 +CONECT 717 716 718 +CONECT 717 718 +CONECT 718 717 +CONECT 718 717 +CONECT 719 716 720 728 729 +CONECT 720 719 721 730 731 +CONECT 721 720 722 732 733 +CONECT 722 721 723 734 +CONECT 723 722 724 725 +CONECT 723 725 +CONECT 724 723 735 736 +CONECT 725 723 737 +CONECT 725 723 +CONECT 738 739 750 +CONECT 739 738 740 742 751 +CONECT 740 739 741 +CONECT 740 741 +CONECT 741 740 +CONECT 741 740 +CONECT 742 739 743 752 753 +CONECT 743 742 744 745 +CONECT 743 744 +CONECT 744 743 746 754 +CONECT 744 743 +CONECT 745 743 747 755 +CONECT 745 747 +CONECT 746 744 748 756 +CONECT 746 748 +CONECT 747 745 748 757 +CONECT 747 745 +CONECT 748 746 747 749 +CONECT 748 746 +CONECT 749 748 758 +CONECT 759 760 768 +CONECT 760 759 761 763 769 +CONECT 761 760 762 +CONECT 761 762 +CONECT 762 761 +CONECT 762 761 +CONECT 763 760 764 770 771 +CONECT 764 763 765 772 773 +CONECT 765 764 766 767 +CONECT 765 766 +CONECT 766 765 +CONECT 766 765 +CONECT 767 765 774 +CONECT 775 776 781 +CONECT 776 775 777 779 782 +CONECT 777 776 778 +CONECT 777 778 +CONECT 778 777 +CONECT 778 777 +CONECT 779 776 780 783 784 +CONECT 780 779 785 +CONECT 786 787 794 +CONECT 787 786 788 790 795 +CONECT 788 787 789 +CONECT 788 789 +CONECT 789 788 +CONECT 789 788 +CONECT 790 787 791 796 797 +CONECT 791 790 792 793 798 +CONECT 792 791 799 800 801 +CONECT 793 791 802 803 804 +CONECT 805 806 812 +CONECT 806 805 807 809 813 +CONECT 807 806 808 +CONECT 807 808 +CONECT 808 807 +CONECT 808 807 +CONECT 809 806 810 811 814 +CONECT 810 809 815 +CONECT 811 809 816 817 818 +CONECT 819 820 827 +CONECT 820 819 821 823 828 +CONECT 821 820 822 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894 895 896 +CONECT 897 898 905 +CONECT 898 897 899 901 906 +CONECT 899 898 900 +CONECT 899 900 +CONECT 900 899 +CONECT 900 899 +CONECT 901 898 902 907 908 +CONECT 902 901 903 904 +CONECT 902 903 +CONECT 903 902 +CONECT 903 902 +CONECT 904 902 909 +CONECT 910 911 916 +CONECT 911 910 912 914 917 +CONECT 912 911 913 +CONECT 912 913 +CONECT 913 912 +CONECT 913 912 +CONECT 914 911 915 918 919 +CONECT 915 914 920 +CONECT 921 922 925 +CONECT 922 921 923 926 927 +CONECT 923 922 924 +CONECT 923 924 +CONECT 924 923 +CONECT 924 923 +CONECT 928 929 937 +CONECT 929 928 930 932 938 +CONECT 930 929 931 +CONECT 930 931 +CONECT 931 930 +CONECT 931 930 +CONECT 932 929 933 939 940 +CONECT 933 932 934 941 942 +CONECT 934 933 935 943 944 +CONECT 935 934 936 945 946 +CONECT 936 935 947 948 +CONECT 949 950 958 +CONECT 950 949 951 953 959 +CONECT 951 950 952 +CONECT 951 952 +CONECT 952 951 +CONECT 952 951 +CONECT 953 950 954 960 961 +CONECT 954 953 955 962 963 +CONECT 955 954 956 957 +CONECT 955 956 +CONECT 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2436 +CONECT 2427 2426 2428 2437 2438 +CONECT 2428 2427 2429 2439 2440 +CONECT 2429 2428 2430 2441 +CONECT 2430 2429 2431 2432 +CONECT 2430 2432 +CONECT 2431 2430 2442 2443 +CONECT 2432 2430 2444 +CONECT 2432 2430 +CONECT 2445 2446 2452 +CONECT 2446 2445 2447 2449 2453 +CONECT 2447 2446 2448 +CONECT 2447 2448 +CONECT 2448 2447 +CONECT 2448 2447 +CONECT 2449 2446 2450 2451 2454 +CONECT 2450 2449 2455 +CONECT 2451 2449 2456 2457 2458 +CONECT 2459 2460 2467 +CONECT 2460 2459 2461 2463 2468 +CONECT 2461 2460 2462 +CONECT 2461 2462 +CONECT 2462 2461 +CONECT 2462 2461 +CONECT 2463 2460 2464 2469 2470 +CONECT 2464 2463 2465 2466 +CONECT 2464 2465 +CONECT 2465 2464 +CONECT 2465 2464 +CONECT 2466 2464 2471 +CONECT 2472 2473 2479 +CONECT 2473 2472 2474 2476 2480 +CONECT 2474 2473 2475 +CONECT 2474 2475 +CONECT 2475 2474 +CONECT 2475 2474 +CONECT 2476 2473 2477 2478 2481 +CONECT 2477 2476 2482 +CONECT 2478 2476 2483 2484 2485 +CONECT 2486 2487 2490 +CONECT 2487 2486 2488 2491 2492 +CONECT 2488 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2610 2611 +CONECT 2612 2613 2619 +CONECT 2613 2612 2614 2616 2620 +CONECT 2614 2613 2615 +CONECT 2614 2615 +CONECT 2615 2614 +CONECT 2615 2614 +CONECT 2616 2613 2617 2618 2621 +CONECT 2617 2616 2622 2623 2624 +CONECT 2618 2616 2625 2626 2627 +CONECT 2628 2629 2636 +CONECT 2629 2628 2630 2632 2637 +CONECT 2630 2629 2631 +CONECT 2630 2631 +CONECT 2631 2630 +CONECT 2631 2630 +CONECT 2632 2629 2633 2634 2638 +CONECT 2633 2632 2635 2639 2640 +CONECT 2634 2632 2641 2642 2643 +CONECT 2635 2633 2644 2645 2646 +CONECT 2647 2648 2655 +CONECT 2648 2647 2649 2651 2656 +CONECT 2649 2648 2650 +CONECT 2649 2650 +CONECT 2650 2649 +CONECT 2650 2649 +CONECT 2651 2648 2652 2657 2658 +CONECT 2652 2651 2653 2654 2659 +CONECT 2653 2652 2660 2661 2662 +CONECT 2654 2652 2663 2664 2665 +CONECT 2666 2667 2676 +CONECT 2667 2666 2668 2670 2677 +CONECT 2668 2667 2669 +CONECT 2668 2669 +CONECT 2669 2668 +CONECT 2669 2668 +CONECT 2670 2667 2671 2678 2679 +CONECT 2671 2670 2672 2673 +CONECT 2671 2673 +CONECT 2672 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2729 2738 +CONECT 2739 2740 2747 +CONECT 2740 2739 2741 2743 2748 +CONECT 2741 2740 2742 +CONECT 2741 2742 +CONECT 2742 2741 +CONECT 2742 2741 +CONECT 2743 2740 2744 2749 2750 +CONECT 2744 2743 2745 2746 +CONECT 2744 2745 +CONECT 2745 2744 +CONECT 2745 2744 +CONECT 2746 2744 2751 +CONECT 2752 2753 2761 +CONECT 2753 2752 2754 2756 2762 +CONECT 2754 2753 2755 +CONECT 2754 2755 +CONECT 2755 2754 +CONECT 2755 2754 +CONECT 2756 2753 2757 2763 2764 +CONECT 2757 2756 2758 2765 2766 +CONECT 2758 2757 2759 2760 +CONECT 2758 2759 +CONECT 2759 2758 +CONECT 2759 2758 +CONECT 2760 2758 2767 2768 +CONECT 2769 2770 2776 +CONECT 2770 2769 2771 2773 2777 +CONECT 2771 2770 2772 +CONECT 2771 2772 +CONECT 2772 2771 +CONECT 2772 2771 +CONECT 2773 2770 2774 2775 2778 +CONECT 2774 2773 2779 +CONECT 2775 2773 2780 2781 2782 +CONECT 2783 2784 2792 +CONECT 2784 2783 2785 2787 2793 +CONECT 2785 2784 2786 +CONECT 2785 2786 +CONECT 2786 2785 +CONECT 2786 2785 +CONECT 2787 2784 2788 2794 2795 +CONECT 2788 2787 2789 2796 2797 +CONECT 2789 2788 2790 2791 +CONECT 2789 2790 +CONECT 2790 2789 +CONECT 2790 2789 +CONECT 2791 2789 2798 +CONECT 2799 2800 2811 +CONECT 2800 2799 2801 2803 2812 +CONECT 2801 2800 2802 +CONECT 2801 2802 +CONECT 2802 2801 +CONECT 2802 2801 +CONECT 2803 2800 2804 2813 2814 +CONECT 2804 2803 2805 2806 +CONECT 2804 2805 +CONECT 2805 2804 2807 2815 +CONECT 2805 2804 +CONECT 2806 2804 2808 2816 +CONECT 2806 2808 +CONECT 2807 2805 2809 2817 +CONECT 2807 2809 +CONECT 2808 2806 2809 2818 +CONECT 2808 2806 +CONECT 2809 2807 2808 2810 +CONECT 2809 2807 +CONECT 2810 2809 2819 +CONECT 2820 2821 2828 +CONECT 2821 2820 2822 2824 2829 +CONECT 2822 2821 2823 +CONECT 2822 2823 +CONECT 2823 2822 +CONECT 2823 2822 +CONECT 2824 2821 2825 2830 2831 +CONECT 2825 2824 2826 2827 2832 +CONECT 2826 2825 2833 2834 2835 +CONECT 2827 2825 2836 2837 2838 +CONECT 2839 2840 2848 +CONECT 2840 2839 2841 2843 2849 +CONECT 2841 2840 2842 2855 +CONECT 2841 2842 +CONECT 2842 2841 +CONECT 2842 2841 +CONECT 2843 2840 2844 2850 2851 +CONECT 2844 2843 2845 2852 2853 +CONECT 2845 2844 2846 2847 +CONECT 2845 2846 +CONECT 2846 2845 +CONECT 2846 2845 +CONECT 2847 2845 2854 +CONECT 2855 2841 2856 2864 +CONECT 2856 2855 2857 2859 2865 +CONECT 2857 2856 2858 +CONECT 2857 2858 +CONECT 2858 2857 +CONECT 2858 2857 +CONECT 2859 2856 2860 2866 2867 +CONECT 2860 2859 2861 2868 2869 +CONECT 2861 2860 2862 2863 +CONECT 2861 2862 +CONECT 2862 2861 +CONECT 2862 2861 +CONECT 2863 2861 2870 +CONECT 2871 2872 2882 +CONECT 2872 2871 2873 2875 2883 +CONECT 2873 2872 2874 2894 +CONECT 2873 2874 +CONECT 2874 2873 +CONECT 2874 2873 +CONECT 2875 2872 2876 2884 2885 +CONECT 2876 2875 2877 2886 2887 +CONECT 2877 2876 2878 2888 2889 +CONECT 2878 2877 2879 2890 +CONECT 2879 2878 2880 2881 +CONECT 2879 2881 +CONECT 2880 2879 2891 2892 +CONECT 2881 2879 2893 +CONECT 2881 2879 +CONECT 2894 2873 2895 2905 +CONECT 2895 2894 2896 2898 2906 +CONECT 2896 2895 2897 +CONECT 2896 2897 +CONECT 2897 2896 +CONECT 2897 2896 +CONECT 2898 2895 2899 2907 2908 +CONECT 2899 2898 2900 2909 2910 +CONECT 2900 2899 2901 2911 2912 +CONECT 2901 2900 2902 2913 +CONECT 2902 2901 2903 2904 +CONECT 2902 2904 +CONECT 2903 2902 2914 2915 +CONECT 2904 2902 2916 +CONECT 2904 2902 +CONECT 2917 2918 2925 +CONECT 2918 2917 2919 2921 2926 +CONECT 2919 2918 2920 +CONECT 2919 2920 +CONECT 2920 2919 +CONECT 2920 2919 +CONECT 2921 2918 2922 2923 2927 +CONECT 2922 2921 2924 2928 2929 +CONECT 2923 2921 2930 2931 2932 +CONECT 2924 2922 2933 2934 2935 +CONECT 2936 2937 2945 +CONECT 2937 2936 2938 2940 2946 +CONECT 2938 2937 2939 +CONECT 2938 2939 +CONECT 2939 2938 +CONECT 2939 2938 +CONECT 2940 2937 2941 2947 2948 +CONECT 2941 2940 2942 2949 2950 +CONECT 2942 2941 2943 2951 2952 +CONECT 2943 2942 2944 2953 2954 +CONECT 2944 2943 2955 2956 +CONECT 2957 2958 2966 +CONECT 2958 2957 2959 2961 2967 +CONECT 2959 2958 2960 +CONECT 2959 2960 +CONECT 2960 2959 +CONECT 2960 2959 +CONECT 2961 2958 2962 2968 2969 +CONECT 2962 2961 2963 2970 2971 +CONECT 2963 2962 2964 2965 +CONECT 2963 2964 +CONECT 2964 2963 +CONECT 2964 2963 +CONECT 2965 2963 2972 +CONECT 2973 2974 2981 +CONECT 2974 2973 2975 2977 2982 +CONECT 2975 2974 2976 +CONECT 2975 2976 +CONECT 2976 2975 +CONECT 2976 2975 +CONECT 2977 2974 2978 2979 2983 +CONECT 2978 2977 2980 2984 2985 +CONECT 2979 2977 2986 2987 2988 +CONECT 2980 2978 2989 2990 2991 +CONECT 2992 2993 2999 +CONECT 2993 2992 2994 2996 3000 +CONECT 2994 2993 2995 +CONECT 2994 2995 +CONECT 2995 2994 +CONECT 2995 2994 +CONECT 2996 2993 2997 2998 3001 +CONECT 2997 2996 3002 3003 3004 +CONECT 2998 2996 3005 3006 3007 +CONECT 3008 3009 3017 +CONECT 3009 3008 3010 3012 3018 +CONECT 3010 3009 3011 3029 +CONECT 3010 3011 +CONECT 3011 3010 +CONECT 3011 3010 +CONECT 3012 3009 3013 3019 3020 +CONECT 3013 3012 3014 3021 3022 +CONECT 3014 3013 3015 3023 3024 +CONECT 3015 3014 3016 3025 3026 +CONECT 3016 3015 3027 3028 +CONECT 3029 3010 3030 3038 +CONECT 3030 3029 3031 3033 3039 +CONECT 3031 3030 3032 +CONECT 3031 3032 +CONECT 3032 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+CONECT 1811 1802 +CONECT 1812 1803 +CONECT 1813 1803 +CONECT 1814 1803 +CONECT 1819 1815 +CONECT 1820 1816 +CONECT 1821 1816 +CONECT 1831 1822 +CONECT 1832 1823 +CONECT 1833 1826 +CONECT 1834 1826 +CONECT 1835 1827 +CONECT 1836 1827 +CONECT 1837 1830 +CONECT 1838 1830 +CONECT 1850 1839 +CONECT 1851 1840 +CONECT 1852 1843 +CONECT 1853 1843 +CONECT 1854 1845 +CONECT 1855 1846 +CONECT 1856 1847 +CONECT 1857 1848 +CONECT 1858 1849 +CONECT 1863 1859 +CONECT 1864 1860 +CONECT 1865 1860 +CONECT 1873 1866 +CONECT 1874 1867 +CONECT 1875 1870 +CONECT 1876 1871 +CONECT 1877 1871 +CONECT 1878 1871 +CONECT 1879 1872 +CONECT 1880 1872 +CONECT 1881 1872 +CONECT 1886 1882 +CONECT 1887 1883 +CONECT 1888 1883 +CONECT 1900 1889 +CONECT 1901 1890 +CONECT 1902 1893 +CONECT 1903 1893 +CONECT 1904 1895 +CONECT 1905 1896 +CONECT 1906 1897 +CONECT 1907 1898 +CONECT 1908 1899 +CONECT 1921 1909 +CONECT 1922 1910 +CONECT 1923 1913 +CONECT 1924 1913 +CONECT 1925 1915 +CONECT 1926 1916 +CONECT 1927 1917 +CONECT 1928 1918 +CONECT 1929 1920 +CONECT 1936 1930 +CONECT 1937 1931 +CONECT 1938 1934 +CONECT 1939 1934 +CONECT 1940 1935 +CONECT 1946 1941 +CONECT 1947 1942 +CONECT 1948 1945 +CONECT 1949 1945 +CONECT 1950 1945 +CONECT 1963 1951 +CONECT 1964 1952 +CONECT 1965 1955 +CONECT 1966 1955 +CONECT 1967 1957 +CONECT 1968 1958 +CONECT 1969 1959 +CONECT 1970 1960 +CONECT 1971 1962 +CONECT 1980 1972 +CONECT 1981 1973 +CONECT 1982 1976 +CONECT 1983 1976 +CONECT 1984 1977 +CONECT 1985 1978 +CONECT 1986 1978 +CONECT 1987 1978 +CONECT 1988 1979 +CONECT 1989 1979 +CONECT 1990 1979 +CONECT 1998 1991 +CONECT 1999 1992 +CONECT 2000 1995 +CONECT 2001 1996 +CONECT 2002 1996 +CONECT 2003 1996 +CONECT 2004 1997 +CONECT 2005 1997 +CONECT 2006 1997 +CONECT 2012 2007 +CONECT 2013 2008 +CONECT 2014 2011 +CONECT 2015 2011 +CONECT 2016 2011 +CONECT 2026 2017 +CONECT 2027 2018 +CONECT 2028 2021 +CONECT 2029 2021 +CONECT 2030 2022 +CONECT 2031 2022 +CONECT 2032 2025 +CONECT 2042 2033 +CONECT 2043 2034 +CONECT 2044 2037 +CONECT 2045 2037 +CONECT 2046 2038 +CONECT 2047 2038 +CONECT 2048 2039 +CONECT 2049 2039 +CONECT 2050 2040 +CONECT 2051 2040 +CONECT 2052 2041 +CONECT 2053 2041 +CONECT 2061 2054 +CONECT 2062 2055 +CONECT 2063 2058 +CONECT 2064 2059 +CONECT 2065 2059 +CONECT 2066 2059 +CONECT 2067 2060 +CONECT 2068 2060 +CONECT 2069 2060 +CONECT 2077 2070 +CONECT 2078 2071 +CONECT 2079 2074 +CONECT 2080 2075 +CONECT 2081 2076 +CONECT 2082 2076 +CONECT 2083 2076 +CONECT 2091 2084 +CONECT 2092 2085 +CONECT 2093 2088 +CONECT 2094 2089 +CONECT 2095 2089 +CONECT 2096 2089 +CONECT 2097 2090 +CONECT 2098 2090 +CONECT 2099 2090 +CONECT 2108 2100 +CONECT 2109 2101 +CONECT 2110 2104 +CONECT 2111 2105 +CONECT 2112 2105 +CONECT 2113 2106 +CONECT 2114 2106 +CONECT 2115 2106 +CONECT 2116 2107 +CONECT 2117 2107 +CONECT 2118 2107 +CONECT 2126 2119 +CONECT 2127 2120 +CONECT 2128 2123 +CONECT 2129 2124 +CONECT 2130 2125 +CONECT 2131 2125 +CONECT 2132 2125 +CONECT 2142 2133 +CONECT 2143 2134 +CONECT 2144 2137 +CONECT 2145 2137 +CONECT 2146 2138 +CONECT 2147 2138 +CONECT 2148 2139 +CONECT 2149 2139 +CONECT 2150 2140 +CONECT 2151 2140 +CONECT 2152 2141 +CONECT 2153 2141 +CONECT 2164 2154 +CONECT 2165 2155 +CONECT 2166 2158 +CONECT 2167 2158 +CONECT 2168 2160 +CONECT 2169 2161 +CONECT 2170 2162 +CONECT 2179 2171 +CONECT 2180 2172 +CONECT 2181 2175 +CONECT 2182 2175 +CONECT 2183 2178 +CONECT 2184 2178 +CONECT 2193 2185 +CONECT 2194 2186 +CONECT 2195 2189 +CONECT 2196 2189 +CONECT 2197 2192 +CONECT 2206 2198 +CONECT 2207 2199 +CONECT 2208 2202 +CONECT 2209 2202 +CONECT 2210 2205 +CONECT 2220 2211 +CONECT 2221 2212 +CONECT 2222 2215 +CONECT 2223 2215 +CONECT 2224 2216 +CONECT 2225 2216 +CONECT 2226 2219 +CONECT 2236 2227 +CONECT 2237 2228 +CONECT 2238 2231 +CONECT 2239 2231 +CONECT 2240 2232 +CONECT 2241 2232 +CONECT 2242 2235 +CONECT 2243 2235 +CONECT 2256 2244 +CONECT 2257 2245 +CONECT 2258 2248 +CONECT 2259 2248 +CONECT 2260 2250 +CONECT 2261 2251 +CONECT 2262 2252 +CONECT 2263 2253 +CONECT 2264 2255 +CONECT 2270 2265 +CONECT 2271 2266 +CONECT 2272 2269 +CONECT 2273 2269 +CONECT 2274 2269 +CONECT 2289 2275 +CONECT 2290 2276 +CONECT 2291 2279 +CONECT 2292 2279 +CONECT 2293 2281 +CONECT 2294 2283 +CONECT 2295 2285 +CONECT 2296 2286 +CONECT 2297 2287 +CONECT 2298 2288 +CONECT 2308 2299 +CONECT 2309 2300 +CONECT 2310 2303 +CONECT 2311 2303 +CONECT 2312 2304 +CONECT 2313 2304 +CONECT 2314 2307 +CONECT 2321 2315 +CONECT 2322 2316 +CONECT 2323 2319 +CONECT 2324 2319 +CONECT 2325 2320 +CONECT 2332 2326 +CONECT 2333 2327 +CONECT 2334 2330 +CONECT 2335 2330 +CONECT 2336 2331 +CONECT 2342 2337 +CONECT 2343 2338 +CONECT 2344 2341 +CONECT 2345 2341 +CONECT 2346 2341 +CONECT 2351 2347 +CONECT 2352 2348 +CONECT 2353 2348 +CONECT 2358 2354 +CONECT 2359 2355 +CONECT 2360 2355 +CONECT 2367 2361 +CONECT 2368 2362 +CONECT 2369 2365 +CONECT 2370 2365 +CONECT 2371 2366 +CONECT 2383 2372 +CONECT 2384 2373 +CONECT 2385 2376 +CONECT 2386 2376 +CONECT 2387 2378 +CONECT 2388 2379 +CONECT 2389 2380 +CONECT 2390 2381 +CONECT 2391 2382 +CONECT 2399 2392 +CONECT 2400 2393 +CONECT 2401 2396 +CONECT 2402 2397 +CONECT 2403 2398 +CONECT 2404 2398 +CONECT 2405 2398 +CONECT 2413 2406 +CONECT 2414 2407 +CONECT 2415 2410 +CONECT 2416 2411 +CONECT 2417 2411 +CONECT 2418 2411 +CONECT 2419 2412 +CONECT 2420 2412 +CONECT 2421 2412 +CONECT 2433 2422 +CONECT 2434 2423 +CONECT 2435 2426 +CONECT 2436 2426 +CONECT 2437 2427 +CONECT 2438 2427 +CONECT 2439 2428 +CONECT 2440 2428 +CONECT 2441 2429 +CONECT 2442 2431 +CONECT 2443 2431 +CONECT 2444 2432 +CONECT 2452 2445 +CONECT 2453 2446 +CONECT 2454 2449 +CONECT 2455 2450 +CONECT 2456 2451 +CONECT 2457 2451 +CONECT 2458 2451 +CONECT 2467 2459 +CONECT 2468 2460 +CONECT 2469 2463 +CONECT 2470 2463 +CONECT 2471 2466 +CONECT 2479 2472 +CONECT 2480 2473 +CONECT 2481 2476 +CONECT 2482 2477 +CONECT 2483 2478 +CONECT 2484 2478 +CONECT 2485 2478 +CONECT 2490 2486 +CONECT 2491 2487 +CONECT 2492 2487 +CONECT 2502 2493 +CONECT 2503 2494 +CONECT 2504 2497 +CONECT 2505 2497 +CONECT 2506 2498 +CONECT 2507 2498 +CONECT 2508 2501 +CONECT 2516 2510 +CONECT 2517 2513 +CONECT 2518 2513 +CONECT 2519 2514 +CONECT 2520 2514 +CONECT 2521 2515 +CONECT 2522 2515 +CONECT 2531 2523 +CONECT 2532 2524 +CONECT 2533 2527 +CONECT 2534 2527 +CONECT 2535 2528 +CONECT 2536 2528 +CONECT 2537 2530 +CONECT 2538 2530 +CONECT 2539 2530 +CONECT 2544 2540 +CONECT 2545 2541 +CONECT 2546 2541 +CONECT 2558 2547 +CONECT 2559 2548 +CONECT 2560 2551 +CONECT 2561 2551 +CONECT 2562 2552 +CONECT 2563 2552 +CONECT 2564 2553 +CONECT 2565 2553 +CONECT 2566 2554 +CONECT 2567 2556 +CONECT 2568 2556 +CONECT 2569 2557 +CONECT 2574 2570 +CONECT 2575 2571 +CONECT 2576 2571 +CONECT 2584 2577 +CONECT 2585 2578 +CONECT 2586 2581 +CONECT 2587 2582 +CONECT 2588 2583 +CONECT 2589 2583 +CONECT 2590 2583 +CONECT 2600 2591 +CONECT 2601 2592 +CONECT 2602 2595 +CONECT 2603 2595 +CONECT 2604 2596 +CONECT 2605 2596 +CONECT 2606 2597 +CONECT 2607 2597 +CONECT 2608 2598 +CONECT 2609 2598 +CONECT 2610 2599 +CONECT 2611 2599 +CONECT 2619 2612 +CONECT 2620 2613 +CONECT 2621 2616 +CONECT 2622 2617 +CONECT 2623 2617 +CONECT 2624 2617 +CONECT 2625 2618 +CONECT 2626 2618 +CONECT 2627 2618 +CONECT 2636 2628 +CONECT 2637 2629 +CONECT 2638 2632 +CONECT 2639 2633 +CONECT 2640 2633 +CONECT 2641 2634 +CONECT 2642 2634 +CONECT 2643 2634 +CONECT 2644 2635 +CONECT 2645 2635 +CONECT 2646 2635 +CONECT 2655 2647 +CONECT 2656 2648 +CONECT 2657 2651 +CONECT 2658 2651 +CONECT 2659 2652 +CONECT 2660 2653 +CONECT 2661 2653 +CONECT 2662 2653 +CONECT 2663 2654 +CONECT 2664 2654 +CONECT 2665 2654 +CONECT 2676 2666 +CONECT 2677 2667 +CONECT 2678 2670 +CONECT 2679 2670 +CONECT 2680 2672 +CONECT 2681 2673 +CONECT 2682 2674 +CONECT 2691 2683 +CONECT 2692 2684 +CONECT 2693 2687 +CONECT 2694 2687 +CONECT 2695 2688 +CONECT 2696 2689 +CONECT 2697 2689 +CONECT 2698 2689 +CONECT 2699 2690 +CONECT 2700 2690 +CONECT 2701 2690 +CONECT 2711 2702 +CONECT 2712 2703 +CONECT 2713 2706 +CONECT 2714 2706 +CONECT 2715 2707 +CONECT 2716 2707 +CONECT 2717 2708 +CONECT 2718 2708 +CONECT 2719 2709 +CONECT 2720 2709 +CONECT 2721 2710 +CONECT 2722 2710 +CONECT 2732 2723 +CONECT 2733 2724 +CONECT 2734 2727 +CONECT 2735 2727 +CONECT 2736 2728 +CONECT 2737 2728 +CONECT 2738 2731 +CONECT 2747 2739 +CONECT 2748 2740 +CONECT 2749 2743 +CONECT 2750 2743 +CONECT 2751 2746 +CONECT 2761 2752 +CONECT 2762 2753 +CONECT 2763 2756 +CONECT 2764 2756 +CONECT 2765 2757 +CONECT 2766 2757 +CONECT 2767 2760 +CONECT 2768 2760 +CONECT 2776 2769 +CONECT 2777 2770 +CONECT 2778 2773 +CONECT 2779 2774 +CONECT 2780 2775 +CONECT 2781 2775 +CONECT 2782 2775 +CONECT 2792 2783 +CONECT 2793 2784 +CONECT 2794 2787 +CONECT 2795 2787 +CONECT 2796 2788 +CONECT 2797 2788 +CONECT 2798 2791 +CONECT 2811 2799 +CONECT 2812 2800 +CONECT 2813 2803 +CONECT 2814 2803 +CONECT 2815 2805 +CONECT 2816 2806 +CONECT 2817 2807 +CONECT 2818 2808 +CONECT 2819 2810 +CONECT 2828 2820 +CONECT 2829 2821 +CONECT 2830 2824 +CONECT 2831 2824 +CONECT 2832 2825 +CONECT 2833 2826 +CONECT 2834 2826 +CONECT 2835 2826 +CONECT 2836 2827 +CONECT 2837 2827 +CONECT 2838 2827 +CONECT 2848 2839 +CONECT 2849 2840 +CONECT 2850 2843 +CONECT 2851 2843 +CONECT 2852 2844 +CONECT 2853 2844 +CONECT 2854 2847 +CONECT 2864 2855 +CONECT 2865 2856 +CONECT 2866 2859 +CONECT 2867 2859 +CONECT 2868 2860 +CONECT 2869 2860 +CONECT 2870 2863 +CONECT 2882 2871 +CONECT 2883 2872 +CONECT 2884 2875 +CONECT 2885 2875 +CONECT 2886 2876 +CONECT 2887 2876 +CONECT 2888 2877 +CONECT 2889 2877 +CONECT 2890 2878 +CONECT 2891 2880 +CONECT 2892 2880 +CONECT 2893 2881 +CONECT 2905 2894 +CONECT 2906 2895 +CONECT 2907 2898 +CONECT 2908 2898 +CONECT 2909 2899 +CONECT 2910 2899 +CONECT 2911 2900 +CONECT 2912 2900 +CONECT 2913 2901 +CONECT 2914 2903 +CONECT 2915 2903 +CONECT 2916 2904 +CONECT 2925 2917 +CONECT 2926 2918 +CONECT 2927 2921 +CONECT 2928 2922 +CONECT 2929 2922 +CONECT 2930 2923 +CONECT 2931 2923 +CONECT 2932 2923 +CONECT 2933 2924 +CONECT 2934 2924 +CONECT 2935 2924 +CONECT 2945 2936 +CONECT 2946 2937 +CONECT 2947 2940 +CONECT 2948 2940 +CONECT 2949 2941 +CONECT 2950 2941 +CONECT 2951 2942 +CONECT 2952 2942 +CONECT 2953 2943 +CONECT 2954 2943 +CONECT 2955 2944 +CONECT 2956 2944 +CONECT 2966 2957 +CONECT 2967 2958 +CONECT 2968 2961 +CONECT 2969 2961 +CONECT 2970 2962 +CONECT 2971 2962 +CONECT 2972 2965 +CONECT 2981 2973 +CONECT 2982 2974 +CONECT 2983 2977 +CONECT 2984 2978 +CONECT 2985 2978 +CONECT 2986 2979 +CONECT 2987 2979 +CONECT 2988 2979 +CONECT 2989 2980 +CONECT 2990 2980 +CONECT 2991 2980 +CONECT 2999 2992 +CONECT 3000 2993 +CONECT 3001 2996 +CONECT 3002 2997 +CONECT 3003 2997 +CONECT 3004 2997 +CONECT 3005 2998 +CONECT 3006 2998 +CONECT 3007 2998 +CONECT 3017 3008 +CONECT 3018 3009 +CONECT 3019 3012 +CONECT 3020 3012 +CONECT 3021 3013 +CONECT 3022 3013 +CONECT 3023 3014 +CONECT 3024 3014 +CONECT 3025 3015 +CONECT 3026 3015 +CONECT 3027 3016 +CONECT 3028 3016 +CONECT 3038 3029 +CONECT 3039 3030 +CONECT 3040 3033 +CONECT 3041 3033 +CONECT 3042 3034 +CONECT 3043 3034 +CONECT 3044 3035 +CONECT 3045 3035 +CONECT 3046 3036 +CONECT 3047 3036 +CONECT 3048 3037 +CONECT 3049 3037 +CONECT 3060 3050 +CONECT 3061 3051 +CONECT 3062 3054 +CONECT 3063 3054 +CONECT 3064 3056 +CONECT 3065 3057 +CONECT 3066 3058 +CONECT 3073 3067 +CONECT 3074 3068 +CONECT 3075 3071 +CONECT 3076 3071 +CONECT 3077 3072 +CONECT 3087 3078 +CONECT 3088 3079 +CONECT 3089 3082 +CONECT 3090 3082 +CONECT 3091 3083 +CONECT 3092 3083 +CONECT 3093 3086 +CONECT 3094 3086 +CONECT 3106 3095 +CONECT 3107 3096 +CONECT 3108 3099 +CONECT 3109 3099 +CONECT 3110 3101 +CONECT 3111 3102 +CONECT 3112 3103 +CONECT 3113 3104 +CONECT 3114 3105 +CONECT 3123 3115 +CONECT 3124 3116 +CONECT 3125 3119 +CONECT 3126 3120 +CONECT 3127 3120 +CONECT 3128 3121 +CONECT 3129 3121 +CONECT 3130 3121 +CONECT 3131 3122 +CONECT 3132 3122 +CONECT 3133 3122 +CONECT 3138 3134 +CONECT 3139 3135 +CONECT 3140 3135 +CONECT 3153 3141 +CONECT 3154 3142 +CONECT 3155 3145 +CONECT 3156 3145 +CONECT 3157 3147 +CONECT 3158 3148 +CONECT 3159 3149 +CONECT 3160 3150 +CONECT 3161 3152 +CONECT 3169 3163 +CONECT 3170 3166 +CONECT 3171 3166 +CONECT 3172 3167 +CONECT 3173 3167 +CONECT 3174 3168 +CONECT 3175 3168 +CONECT 3184 3176 +CONECT 3185 3177 +CONECT 3186 3180 +CONECT 3187 3181 +CONECT 3188 3181 +CONECT 3189 3182 +CONECT 3190 3182 +CONECT 3191 3182 +CONECT 3192 3183 +CONECT 3193 3183 +CONECT 3194 3183 +CONECT 3202 3195 +CONECT 3203 3196 +CONECT 3204 3199 +CONECT 3205 3200 +CONECT 3206 3201 +CONECT 3207 3201 +CONECT 3208 3201 +CONECT 3217 3209 +CONECT 3218 3210 +CONECT 3219 3213 +CONECT 3220 3213 +CONECT 3221 3214 +CONECT 3222 3215 +CONECT 3223 3215 +CONECT 3224 3215 +CONECT 3225 3216 +CONECT 3226 3216 +CONECT 3227 3216 +CONECT 3239 3228 +CONECT 3240 3229 +CONECT 3241 3232 +CONECT 3242 3232 +CONECT 3243 3234 +CONECT 3244 3235 +CONECT 3245 3236 +CONECT 3246 3237 +CONECT 3247 3238 +CONECT 3255 3248 +CONECT 3256 3249 +CONECT 3257 3252 +CONECT 3258 3253 +CONECT 3259 3253 +CONECT 3260 3253 +CONECT 3261 3254 +CONECT 3262 3254 +CONECT 3263 3254 +CONECT 3273 3264 +CONECT 3274 3265 +CONECT 3275 3268 +CONECT 3276 3268 +CONECT 3277 3269 +CONECT 3278 3269 +CONECT 3279 3272 +CONECT 3289 3280 +CONECT 3290 3281 +CONECT 3291 3282 +CONECT 3292 3284 +CONECT 3293 3284 +CONECT 3294 3285 +CONECT 3295 3285 +CONECT 3296 3286 +CONECT 3297 3286 +CONECT 3298 3287 +CONECT 3299 3287 +CONECT 3300 3288 +CONECT 3301 3288 +END diff --git a/maize/steps/mai/docking/data/1UYD_fixed.pdbqt b/maize/steps/mai/docking/data/1UYD_fixed.pdbqt new file mode 100644 index 0000000..e0290ff --- /dev/null +++ b/maize/steps/mai/docking/data/1UYD_fixed.pdbqt @@ -0,0 +1,3956 @@ +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 N GLU A 1 6.484 28.442 39.441 0.00 0.00 +0.386 N +ATOM 2 CA GLU A 1 7.718 28.546 38.611 0.00 0.00 -0.005 C +ATOM 3 C GLU A 1 7.625 27.706 37.277 0.00 0.00 +0.199 C +ATOM 4 O GLU A 1 7.333 26.478 37.304 0.00 0.00 -0.278 OA +ATOM 5 CB GLU A 1 8.951 28.140 39.474 0.00 0.00 -0.048 C +ATOM 6 CG GLU A 1 9.355 26.647 39.367 0.00 0.00 +0.048 C +ATOM 7 CD GLU A 1 10.138 26.088 40.562 0.00 0.00 +0.356 C +ATOM 8 OE1 GLU A 1 11.022 26.816 41.117 0.00 0.00 -0.246 OA +ATOM 9 OE2 GLU A 1 9.875 24.900 40.943 0.00 0.00 -0.246 OA +ATOM 10 N VAL A 2 7.856 28.355 36.137 0.00 0.00 -0.305 N +ATOM 11 CA VAL A 2 8.110 27.634 34.889 0.00 0.00 +0.102 C +ATOM 12 C VAL A 2 9.523 27.050 34.954 0.00 0.00 +0.234 C +ATOM 13 O VAL A 2 10.499 27.794 35.209 0.00 0.00 -0.274 OA +ATOM 14 CB VAL A 2 7.967 28.556 33.636 0.00 0.00 -0.020 C +ATOM 15 CG1 VAL A 2 8.234 27.763 32.310 0.00 0.00 -0.061 C +ATOM 16 CG2 VAL A 2 6.598 29.245 33.609 0.00 0.00 -0.061 C +ATOM 17 N GLU A 3 9.626 25.731 34.766 0.00 0.00 -0.302 N +ATOM 18 CA GLU A 3 10.912 25.034 34.705 0.00 0.00 +0.100 C +ATOM 19 C GLU A 3 11.363 24.695 33.258 0.00 0.00 +0.234 C +ATOM 20 O GLU A 3 10.557 24.225 32.446 0.00 0.00 -0.274 OA +ATOM 21 CB GLU A 3 10.872 23.762 35.555 0.00 0.00 -0.016 C +ATOM 22 CG GLU A 3 10.774 24.017 37.048 0.00 0.00 +0.051 C +ATOM 23 CD GLU A 3 10.898 22.734 37.852 0.00 0.00 +0.356 C +ATOM 24 OE1 GLU A 3 10.107 21.795 37.647 0.00 0.00 -0.246 OA +ATOM 25 OE2 GLU A 3 11.790 22.660 38.708 0.00 0.00 -0.246 OA +ATOM 26 N THR A 4 12.647 24.938 32.948 0.00 0.00 -0.300 N +ATOM 27 CA THR A 4 13.198 24.700 31.604 0.00 0.00 +0.125 C +ATOM 28 C THR A 4 14.224 23.534 31.576 0.00 0.00 +0.236 C +ATOM 29 O THR A 4 15.151 23.461 32.428 0.00 0.00 -0.274 OA +ATOM 30 CB THR A 4 13.805 26.017 31.037 0.00 0.00 +0.079 C +ATOM 31 OG1 THR A 4 12.810 27.053 31.025 0.00 0.00 -0.390 OA +ATOM 32 CG2 THR A 4 14.195 25.854 29.544 0.00 0.00 -0.037 C +ATOM 33 N PHE A 5 14.035 22.614 30.627 0.00 0.00 -0.302 N +ATOM 34 CA PHE A 5 14.869 21.419 30.513 0.00 0.00 +0.103 C +ATOM 35 C PHE A 5 15.537 21.338 29.135 0.00 0.00 +0.234 C +ATOM 36 O PHE A 5 14.967 21.825 28.124 0.00 0.00 -0.274 OA +ATOM 37 CB PHE A 5 14.001 20.177 30.739 0.00 0.00 -0.001 C +ATOM 38 CG PHE A 5 13.246 20.210 32.039 0.00 0.00 -0.045 A +ATOM 39 CD1 PHE A 5 12.014 20.881 32.130 0.00 0.00 -0.059 A +ATOM 40 CD2 PHE A 5 13.795 19.633 33.203 0.00 0.00 -0.059 A +ATOM 41 CE1 PHE A 5 11.310 20.926 33.338 0.00 0.00 -0.062 A +ATOM 42 CE2 PHE A 5 13.110 19.690 34.389 0.00 0.00 -0.062 A +ATOM 43 CZ PHE A 5 11.875 20.326 34.474 0.00 0.00 -0.062 A +ATOM 44 N ALA A 6 16.701 20.682 29.084 0.00 0.00 -0.303 N +ATOM 45 CA ALA A 6 17.311 20.357 27.789 0.00 0.00 +0.097 C +ATOM 46 C ALA A 6 16.767 19.004 27.281 0.00 0.00 +0.234 C +ATOM 47 O ALA A 6 16.676 18.084 28.053 0.00 0.00 -0.274 OA +ATOM 48 CB ALA A 6 18.861 20.376 27.872 0.00 0.00 -0.038 C +ATOM 49 N PHE A 7 16.343 18.897 26.012 0.00 0.00 -0.302 N +ATOM 50 CA PHE A 7 16.075 17.574 25.463 0.00 0.00 +0.103 C +ATOM 51 C PHE A 7 17.406 16.832 25.453 0.00 0.00 +0.234 C +ATOM 52 O PHE A 7 18.451 17.448 25.290 0.00 0.00 -0.274 OA +ATOM 53 CB PHE A 7 15.593 17.618 24.019 0.00 0.00 -0.001 C +ATOM 54 CG PHE A 7 14.181 18.110 23.837 0.00 0.00 -0.045 A +ATOM 55 CD1 PHE A 7 13.087 17.262 24.033 0.00 0.00 -0.059 A +ATOM 56 CD2 PHE A 7 13.952 19.415 23.417 0.00 0.00 -0.059 A +ATOM 57 CE1 PHE A 7 11.774 17.738 23.825 0.00 0.00 -0.062 A +ATOM 58 CE2 PHE A 7 12.650 19.869 23.193 0.00 0.00 -0.062 A +ATOM 59 CZ PHE A 7 11.559 19.020 23.406 0.00 0.00 -0.062 A +ATOM 60 N GLN A 8 17.367 15.515 25.627 0.00 0.00 -0.302 N +ATOM 61 CA GLN A 8 18.514 14.672 25.271 0.00 0.00 +0.100 C +ATOM 62 C GLN A 8 18.997 15.044 23.863 0.00 0.00 +0.234 C +ATOM 63 O GLN A 8 18.176 15.397 23.014 0.00 0.00 -0.274 OA +ATOM 64 CB GLN A 8 18.096 13.217 25.250 0.00 0.00 -0.018 C +ATOM 65 CG GLN A 8 17.841 12.642 26.603 0.00 0.00 +0.026 C +ATOM 66 CD GLN A 8 17.284 11.258 26.494 0.00 0.00 +0.211 C +ATOM 67 OE1 GLN A 8 16.065 11.089 26.331 0.00 0.00 -0.276 OA +ATOM 68 NE2 GLN A 8 18.164 10.249 26.547 0.00 0.00 -0.329 N +ATOM 69 N ALA A 9 20.305 14.960 23.608 0.00 0.00 -0.303 N +ATOM 70 CA ALA A 9 20.855 15.317 22.299 0.00 0.00 +0.097 C +ATOM 71 C ALA A 9 20.163 14.642 21.113 0.00 0.00 +0.234 C +ATOM 72 O ALA A 9 19.940 15.270 20.072 0.00 0.00 -0.274 OA +ATOM 73 CB ALA A 9 22.372 15.039 22.257 0.00 0.00 -0.038 C +ATOM 74 N GLU A 10 19.857 13.361 21.272 0.00 0.00 -0.302 N +ATOM 75 CA GLU A 10 19.286 12.504 20.219 0.00 0.00 +0.100 C +ATOM 76 C GLU A 10 17.876 12.943 19.863 0.00 0.00 +0.234 C +ATOM 77 O GLU A 10 17.500 12.958 18.695 0.00 0.00 -0.274 OA +ATOM 78 CB GLU A 10 19.262 11.053 20.713 0.00 0.00 -0.016 C +ATOM 79 CG GLU A 10 20.650 10.425 20.910 0.00 0.00 +0.051 C +ATOM 80 CD GLU A 10 21.336 10.817 22.221 0.00 0.00 +0.356 C +ATOM 81 OE1 GLU A 10 22.506 10.395 22.432 0.00 0.00 -0.246 OA +ATOM 82 OE2 GLU A 10 20.724 11.554 23.044 0.00 0.00 -0.246 OA +ATOM 83 N ILE A 11 17.097 13.304 20.882 0.00 0.00 -0.302 N +ATOM 84 CA ILE A 11 15.763 13.914 20.708 0.00 0.00 +0.102 C +ATOM 85 C ILE A 11 15.789 15.276 20.033 0.00 0.00 +0.234 C +ATOM 86 O ILE A 11 15.024 15.514 19.123 0.00 0.00 -0.274 OA +ATOM 87 CB ILE A 11 14.980 14.017 22.061 0.00 0.00 -0.017 C +ATOM 88 CG1 ILE A 11 14.985 12.652 22.774 0.00 0.00 -0.051 C +ATOM 89 CG2 ILE A 11 13.540 14.531 21.797 0.00 0.00 -0.060 C +ATOM 90 CD1 ILE A 11 14.059 11.678 22.175 0.00 0.00 -0.065 C +ATOM 91 N ALA A 12 16.655 16.159 20.505 0.00 0.00 -0.303 N +ATOM 92 CA ALA A 12 16.913 17.410 19.844 0.00 0.00 +0.097 C +ATOM 93 C ALA A 12 17.270 17.137 18.366 0.00 0.00 +0.234 C +ATOM 94 O ALA A 12 16.870 17.872 17.453 0.00 0.00 -0.274 OA +ATOM 95 CB ALA A 12 18.043 18.164 20.565 0.00 0.00 -0.038 C +ATOM 96 N GLN A 13 18.013 16.069 18.125 0.00 0.00 -0.302 N +ATOM 97 CA GLN A 13 18.519 15.858 16.772 0.00 0.00 +0.100 C +ATOM 98 C GLN A 13 17.408 15.393 15.801 0.00 0.00 +0.234 C +ATOM 99 O GLN A 13 17.267 15.961 14.697 0.00 0.00 -0.274 OA +ATOM 100 CB GLN A 13 19.733 14.933 16.797 0.00 0.00 -0.018 C +ATOM 101 CG GLN A 13 20.247 14.578 15.405 0.00 0.00 +0.026 C +ATOM 102 CD GLN A 13 21.365 13.541 15.433 0.00 0.00 +0.211 C +ATOM 103 OE1 GLN A 13 21.519 12.799 16.414 0.00 0.00 -0.276 OA +ATOM 104 NE2 GLN A 13 22.157 13.501 14.352 0.00 0.00 -0.329 N +ATOM 105 N LEU A 14 16.622 14.400 16.235 0.00 0.00 -0.302 N +ATOM 106 CA LEU A 14 15.342 14.058 15.634 0.00 0.00 +0.100 C +ATOM 107 C LEU A 14 14.416 15.279 15.307 0.00 0.00 +0.234 C +ATOM 108 O LEU A 14 13.897 15.404 14.196 0.00 0.00 -0.274 OA +ATOM 109 CB LEU A 14 14.557 13.091 16.544 0.00 0.00 -0.024 C +ATOM 110 CG LEU A 14 13.184 12.652 15.980 0.00 0.00 -0.045 C +ATOM 111 CD1 LEU A 14 13.354 11.630 14.868 0.00 0.00 -0.063 C +ATOM 112 CD2 LEU A 14 12.272 12.120 17.034 0.00 0.00 -0.063 C +ATOM 113 N MET A 15 14.169 16.132 16.294 0.00 0.00 -0.302 N +ATOM 114 CA MET A 15 13.326 17.310 16.086 0.00 0.00 +0.100 C +ATOM 115 C MET A 15 13.897 18.193 14.993 0.00 0.00 +0.234 C +ATOM 116 O MET A 15 13.148 18.581 14.115 0.00 0.00 -0.274 OA +ATOM 117 CB MET A 15 13.128 18.094 17.405 0.00 0.00 -0.017 C +ATOM 118 CG MET A 15 12.438 17.298 18.477 0.00 0.00 -0.004 C +ATOM 119 SD MET A 15 12.300 18.130 20.049 0.00 0.00 -0.164 S +ATOM 120 CE MET A 15 10.942 19.245 19.810 0.00 0.00 -0.018 C +ATOM 121 N SER A 16 15.207 18.500 15.004 0.00 0.00 -0.301 N +ATOM 122 CA SER A 16 15.810 19.311 13.908 0.00 0.00 +0.123 C +ATOM 123 C SER A 16 15.591 18.633 12.575 0.00 0.00 +0.236 C +ATOM 124 O SER A 16 15.200 19.306 11.602 0.00 0.00 -0.274 OA +ATOM 125 CB SER A 16 17.326 19.576 14.038 0.00 0.00 +0.071 C +ATOM 126 OG SER A 16 17.732 19.950 15.347 0.00 0.00 -0.393 OA +ATOM 127 N LEU A 17 15.837 17.321 12.514 0.00 0.00 -0.302 N +ATOM 128 CA LEU A 17 15.576 16.540 11.276 0.00 0.00 +0.100 C +ATOM 129 C LEU A 17 14.145 16.672 10.725 0.00 0.00 +0.234 C +ATOM 130 O LEU A 17 13.954 16.794 9.534 0.00 0.00 -0.274 OA +ATOM 131 CB LEU A 17 15.923 15.077 11.492 0.00 0.00 -0.024 C +ATOM 132 CG LEU A 17 15.981 14.083 10.326 0.00 0.00 -0.045 C +ATOM 133 CD1 LEU A 17 17.260 14.294 9.535 0.00 0.00 -0.063 C +ATOM 134 CD2 LEU A 17 15.972 12.683 10.900 0.00 0.00 -0.063 C +ATOM 135 N ILE A 18 13.154 16.645 11.601 0.00 0.00 -0.302 N +ATOM 136 CA ILE A 18 11.743 16.729 11.235 0.00 0.00 +0.102 C +ATOM 137 C ILE A 18 11.402 18.135 10.741 0.00 0.00 +0.234 C +ATOM 138 O ILE A 18 10.706 18.290 9.749 0.00 0.00 -0.274 OA +ATOM 139 CB ILE A 18 10.856 16.240 12.430 0.00 0.00 -0.017 C +ATOM 140 CG1 ILE A 18 10.843 14.689 12.492 0.00 0.00 -0.051 C +ATOM 141 CG2 ILE A 18 9.418 16.784 12.356 0.00 0.00 -0.060 C +ATOM 142 CD1 ILE A 18 10.452 14.125 13.891 0.00 0.00 -0.065 C +ATOM 143 N ILE A 19 11.932 19.145 11.436 0.00 0.00 -0.302 N +ATOM 144 CA ILE A 19 11.849 20.546 11.014 0.00 0.00 +0.102 C +ATOM 145 C ILE A 19 12.585 20.849 9.702 0.00 0.00 +0.234 C +ATOM 146 O ILE A 19 12.059 21.574 8.879 0.00 0.00 -0.274 OA +ATOM 147 CB ILE A 19 12.312 21.478 12.165 0.00 0.00 -0.017 C +ATOM 148 CG1 ILE A 19 11.228 21.514 13.255 0.00 0.00 -0.051 C +ATOM 149 CG2 ILE A 19 12.680 22.906 11.627 0.00 0.00 -0.060 C +ATOM 150 CD1 ILE A 19 11.667 21.954 14.572 0.00 0.00 -0.065 C +ATOM 151 N ASN A 20 13.757 20.254 9.489 0.00 0.00 -0.302 N +ATOM 152 CA ASN A 20 14.630 20.625 8.383 0.00 0.00 +0.108 C +ATOM 153 C ASN A 20 14.516 19.794 7.106 0.00 0.00 +0.234 C +ATOM 154 O ASN A 20 14.734 20.338 6.057 0.00 0.00 -0.274 OA +ATOM 155 CB ASN A 20 16.133 20.616 8.767 0.00 0.00 +0.051 C +ATOM 156 CG ASN A 20 16.505 21.635 9.819 0.00 0.00 +0.213 C +ATOM 157 OD1 ASN A 20 15.956 22.734 9.894 0.00 0.00 -0.276 OA +ATOM 158 ND2 ASN A 20 17.494 21.267 10.632 0.00 0.00 -0.329 N +ATOM 159 N THR A 21 14.276 18.480 7.196 0.00 0.00 -0.300 N +ATOM 160 CA THR A 21 14.091 17.643 5.979 0.00 0.00 +0.125 C +ATOM 161 C THR A 21 12.960 18.147 5.053 0.00 0.00 +0.236 C +ATOM 162 O THR A 21 11.897 18.571 5.536 0.00 0.00 -0.274 OA +ATOM 163 CB THR A 21 13.859 16.195 6.360 0.00 0.00 +0.079 C +ATOM 164 OG1 THR A 21 14.951 15.781 7.174 0.00 0.00 -0.390 OA +ATOM 165 CG2 THR A 21 13.954 15.228 5.144 0.00 0.00 -0.037 C +ATOM 166 N PHE A 22 13.204 18.119 3.739 0.00 0.00 -0.302 N +ATOM 167 CA PHE A 22 12.125 18.382 2.795 0.00 0.00 +0.103 C +ATOM 168 C PHE A 22 11.243 17.126 2.670 0.00 0.00 +0.234 C +ATOM 169 O PHE A 22 11.721 16.005 2.325 0.00 0.00 -0.274 OA +ATOM 170 CB PHE A 22 12.632 18.825 1.426 0.00 0.00 -0.001 C +ATOM 171 CG PHE A 22 11.519 19.104 0.439 0.00 0.00 -0.045 A +ATOM 172 CD1 PHE A 22 10.914 20.361 0.399 0.00 0.00 -0.059 A +ATOM 173 CD2 PHE A 22 11.056 18.099 -0.423 0.00 0.00 -0.059 A +ATOM 174 CE1 PHE A 22 9.852 20.631 -0.490 0.00 0.00 -0.062 A +ATOM 175 CE2 PHE A 22 9.993 18.350 -1.314 0.00 0.00 -0.062 A +ATOM 176 CZ PHE A 22 9.400 19.629 -1.349 0.00 0.00 -0.062 A +ATOM 177 N TYR A 23 9.962 17.300 2.983 0.00 0.00 -0.302 N +ATOM 178 CA TYR A 23 9.043 16.165 3.038 0.00 0.00 +0.103 C +ATOM 179 C TYR A 23 7.623 16.684 2.943 0.00 0.00 +0.234 C +ATOM 180 O TYR A 23 7.104 17.252 3.895 0.00 0.00 -0.274 OA +ATOM 181 CB TYR A 23 9.239 15.357 4.319 0.00 0.00 -0.001 C +ATOM 182 CG TYR A 23 8.324 14.136 4.433 0.00 0.00 -0.045 A +ATOM 183 CD1 TYR A 23 8.575 12.993 3.679 0.00 0.00 -0.055 A +ATOM 184 CD2 TYR A 23 7.201 14.144 5.273 0.00 0.00 -0.055 A +ATOM 185 CE1 TYR A 23 7.780 11.920 3.763 0.00 0.00 -0.020 A +ATOM 186 CE2 TYR A 23 6.377 13.038 5.354 0.00 0.00 -0.020 A +ATOM 187 CZ TYR A 23 6.682 11.938 4.597 0.00 0.00 +0.117 A +ATOM 188 OH TYR A 23 5.888 10.814 4.643 0.00 0.00 -0.507 OA +ATOM 189 N SER A 24 6.997 16.483 1.787 0.00 0.00 -0.301 N +ATOM 190 CA SER A 24 5.676 17.051 1.542 0.00 0.00 +0.123 C +ATOM 191 C SER A 24 4.487 16.400 2.284 0.00 0.00 +0.236 C +ATOM 192 O SER A 24 3.482 17.089 2.595 0.00 0.00 -0.274 OA +ATOM 193 CB SER A 24 5.431 17.066 0.042 0.00 0.00 +0.071 C +ATOM 194 OG SER A 24 6.441 17.882 -0.531 0.00 0.00 -0.393 OA +ATOM 195 N ASN A 25 4.586 15.093 2.532 0.00 0.00 -0.302 N +ATOM 196 CA ASN A 25 3.462 14.327 3.114 0.00 0.00 +0.108 C +ATOM 197 C ASN A 25 3.289 14.580 4.633 0.00 0.00 +0.234 C +ATOM 198 O ASN A 25 3.277 13.666 5.437 0.00 0.00 -0.274 OA +ATOM 199 CB ASN A 25 3.609 12.853 2.733 0.00 0.00 +0.051 C +ATOM 200 CG ASN A 25 2.511 11.965 3.271 0.00 0.00 +0.213 C +ATOM 201 OD1 ASN A 25 2.800 10.859 3.752 0.00 0.00 -0.276 OA +ATOM 202 ND2 ASN A 25 1.275 12.369 3.117 0.00 0.00 -0.329 N +ATOM 203 N LYS A 26 3.164 15.857 4.991 0.00 0.00 -0.302 N +ATOM 204 CA LYS A 26 3.065 16.300 6.380 0.00 0.00 +0.099 C +ATOM 205 C LYS A 26 1.758 15.844 7.091 0.00 0.00 +0.234 C +ATOM 206 O LYS A 26 1.718 15.782 8.331 0.00 0.00 -0.274 OA +ATOM 207 CB LYS A 26 3.178 17.824 6.460 0.00 0.00 -0.026 C +ATOM 208 CG LYS A 26 4.490 18.387 5.962 0.00 0.00 -0.053 C +ATOM 209 CD LYS A 26 4.440 19.885 5.963 0.00 0.00 -0.069 C +ATOM 210 CE LYS A 26 5.821 20.510 5.667 0.00 0.00 -0.096 C +ATOM 211 NZ LYS A 26 6.693 20.731 6.867 0.00 0.00 +0.378 N +ATOM 212 N GLU A 27 0.715 15.528 6.307 0.00 0.00 -0.302 N +ATOM 213 CA GLU A 27 -0.612 15.223 6.858 0.00 0.00 +0.100 C +ATOM 214 C GLU A 27 -0.658 14.045 7.848 0.00 0.00 +0.234 C +ATOM 215 O GLU A 27 -1.556 13.976 8.715 0.00 0.00 -0.274 OA +ATOM 216 CB GLU A 27 -1.641 15.036 5.756 0.00 0.00 -0.016 C +ATOM 217 CG GLU A 27 -1.533 13.687 5.111 0.00 0.00 +0.051 C +ATOM 218 CD GLU A 27 -2.442 13.533 3.918 0.00 0.00 +0.356 C +ATOM 219 OE1 GLU A 27 -2.797 14.532 3.287 0.00 0.00 -0.246 OA +ATOM 220 OE2 GLU A 27 -2.808 12.389 3.640 0.00 0.00 -0.246 OA +ATOM 221 N ILE A 28 0.300 13.130 7.728 0.00 0.00 -0.302 N +ATOM 222 CA ILE A 28 0.392 11.995 8.652 0.00 0.00 +0.102 C +ATOM 223 C ILE A 28 0.597 12.362 10.173 0.00 0.00 +0.234 C +ATOM 224 O ILE A 28 0.564 11.499 11.034 0.00 0.00 -0.274 OA +ATOM 225 CB ILE A 28 1.449 10.918 8.140 0.00 0.00 -0.017 C +ATOM 226 CG1 ILE A 28 2.904 11.412 8.250 0.00 0.00 -0.051 C +ATOM 227 CG2 ILE A 28 1.186 10.524 6.690 0.00 0.00 -0.060 C +ATOM 228 CD1 ILE A 28 3.571 11.296 9.628 0.00 0.00 -0.065 C +ATOM 229 N PHE A 29 0.833 13.630 10.492 0.00 0.00 -0.302 N +ATOM 230 CA PHE A 29 1.009 14.062 11.877 0.00 0.00 +0.103 C +ATOM 231 C PHE A 29 -0.301 13.763 12.655 0.00 0.00 +0.234 C +ATOM 232 O PHE A 29 -0.278 13.532 13.850 0.00 0.00 -0.274 OA +ATOM 233 CB PHE A 29 1.366 15.572 11.951 0.00 0.00 -0.001 C +ATOM 234 CG PHE A 29 0.136 16.493 11.879 0.00 0.00 -0.045 A +ATOM 235 CD1 PHE A 29 -0.310 16.990 10.641 0.00 0.00 -0.059 A +ATOM 236 CD2 PHE A 29 -0.626 16.783 13.017 0.00 0.00 -0.059 A +ATOM 237 CE1 PHE A 29 -1.488 17.774 10.535 0.00 0.00 -0.062 A +ATOM 238 CE2 PHE A 29 -1.791 17.596 12.895 0.00 0.00 -0.062 A +ATOM 239 CZ PHE A 29 -2.201 18.082 11.644 0.00 0.00 -0.062 A +ATOM 240 N LEU A 30 -1.446 13.807 11.974 0.00 0.00 -0.302 N +ATOM 241 CA LEU A 30 -2.721 13.738 12.696 0.00 0.00 +0.100 C +ATOM 242 C LEU A 30 -3.029 12.297 13.127 0.00 0.00 +0.234 C +ATOM 243 O LEU A 30 -3.389 12.065 14.288 0.00 0.00 -0.274 OA +ATOM 244 CB LEU A 30 -3.864 14.393 11.901 0.00 0.00 -0.024 C +ATOM 245 CG LEU A 30 -5.200 14.499 12.659 0.00 0.00 -0.045 C +ATOM 246 CD1 LEU A 30 -5.095 15.445 13.762 0.00 0.00 -0.063 C +ATOM 247 CD2 LEU A 30 -6.339 14.886 11.728 0.00 0.00 -0.063 C +ATOM 248 N ARG A 31 -2.823 11.315 12.251 0.00 0.00 -0.302 N +ATOM 249 CA ARG A 31 -2.985 9.939 12.694 0.00 0.00 +0.099 C +ATOM 250 C ARG A 31 -2.009 9.537 13.797 0.00 0.00 +0.234 C +ATOM 251 O ARG A 31 -2.341 8.640 14.586 0.00 0.00 -0.274 OA +ATOM 252 CB ARG A 31 -2.901 8.927 11.557 0.00 0.00 -0.024 C +ATOM 253 CG ARG A 31 -1.563 8.834 10.948 0.00 0.00 -0.033 C +ATOM 254 CD ARG A 31 -1.055 7.401 10.651 0.00 0.00 +0.018 C +ATOM 255 NE ARG A 31 0.290 7.541 10.087 0.00 0.00 -0.358 N +ATOM 256 CZ ARG A 31 0.655 7.138 8.868 0.00 0.00 +0.166 C +ATOM 257 NH1 ARG A 31 -0.217 6.541 8.063 0.00 0.00 -0.372 N +ATOM 258 NH2 ARG A 31 1.902 7.340 8.454 0.00 0.00 -0.372 N +ATOM 259 N GLU A 32 -0.852 10.203 13.897 0.00 0.00 -0.302 N +ATOM 260 CA GLU A 32 0.129 9.848 14.923 0.00 0.00 +0.100 C +ATOM 261 C GLU A 32 -0.405 10.290 16.287 0.00 0.00 +0.234 C +ATOM 262 O GLU A 32 -0.351 9.546 17.266 0.00 0.00 -0.274 OA +ATOM 263 CB GLU A 32 1.507 10.509 14.663 0.00 0.00 -0.016 C +ATOM 264 CG GLU A 32 2.327 10.017 13.438 0.00 0.00 +0.051 C +ATOM 265 CD GLU A 32 2.387 8.486 13.301 0.00 0.00 +0.356 C +ATOM 266 OE1 GLU A 32 2.544 7.847 14.341 0.00 0.00 -0.246 OA +ATOM 267 OE2 GLU A 32 2.264 7.922 12.168 0.00 0.00 -0.246 OA +ATOM 268 N LEU A 33 -0.922 11.526 16.332 0.00 0.00 -0.302 N +ATOM 269 CA LEU A 33 -1.556 12.088 17.547 0.00 0.00 +0.100 C +ATOM 270 C LEU A 33 -2.821 11.369 18.009 0.00 0.00 +0.234 C +ATOM 271 O LEU A 33 -2.902 10.967 19.157 0.00 0.00 -0.274 OA +ATOM 272 CB LEU A 33 -1.777 13.599 17.385 0.00 0.00 -0.024 C +ATOM 273 CG LEU A 33 -0.510 14.392 17.026 0.00 0.00 -0.045 C +ATOM 274 CD1 LEU A 33 -0.898 15.859 16.885 0.00 0.00 -0.063 C +ATOM 275 CD2 LEU A 33 0.650 14.227 18.009 0.00 0.00 -0.063 C +ATOM 276 N ILE A 34 -3.775 11.165 17.110 0.00 0.00 -0.302 N +ATOM 277 CA ILE A 34 -4.971 10.325 17.339 0.00 0.00 +0.102 C +ATOM 278 C ILE A 34 -4.709 8.864 17.828 0.00 0.00 +0.234 C +ATOM 279 O ILE A 34 -5.429 8.315 18.700 0.00 0.00 -0.274 OA +ATOM 280 CB ILE A 34 -5.811 10.303 16.021 0.00 0.00 -0.017 C +ATOM 281 CG1 ILE A 34 -6.432 11.676 15.749 0.00 0.00 -0.051 C +ATOM 282 CG2 ILE A 34 -6.862 9.155 16.034 0.00 0.00 -0.060 C +ATOM 283 CD1 ILE A 34 -7.205 11.803 14.440 0.00 0.00 -0.065 C +ATOM 284 N SER A 35 -3.707 8.236 17.252 0.00 0.00 -0.301 N +ATOM 285 CA SER A 35 -3.272 6.930 17.657 0.00 0.00 +0.123 C +ATOM 286 C SER A 35 -2.625 6.951 19.070 0.00 0.00 +0.236 C +ATOM 287 O SER A 35 -2.867 6.028 19.873 0.00 0.00 -0.274 OA +ATOM 288 CB SER A 35 -2.318 6.388 16.587 0.00 0.00 +0.071 C +ATOM 289 OG SER A 35 -1.198 5.792 17.193 0.00 0.00 -0.393 OA +ATOM 290 N ASN A 36 -1.826 7.992 19.374 0.00 0.00 -0.302 N +ATOM 291 CA ASN A 36 -1.395 8.242 20.762 0.00 0.00 +0.108 C +ATOM 292 C ASN A 36 -2.566 8.364 21.757 0.00 0.00 +0.234 C +ATOM 293 O ASN A 36 -2.550 7.762 22.810 0.00 0.00 -0.274 OA +ATOM 294 CB ASN A 36 -0.500 9.491 20.841 0.00 0.00 +0.051 C +ATOM 295 CG ASN A 36 0.891 9.265 20.218 0.00 0.00 +0.213 C +ATOM 296 OD1 ASN A 36 1.250 8.116 19.865 0.00 0.00 -0.276 OA +ATOM 297 ND2 ASN A 36 1.685 10.358 20.090 0.00 0.00 -0.329 N +ATOM 298 N SER A 37 -3.580 9.144 21.406 0.00 0.00 -0.301 N +ATOM 299 CA SER A 37 -4.797 9.279 22.154 0.00 0.00 +0.123 C +ATOM 300 C SER A 37 -5.543 7.940 22.354 0.00 0.00 +0.236 C +ATOM 301 O SER A 37 -5.945 7.619 23.468 0.00 0.00 -0.274 OA +ATOM 302 CB SER A 37 -5.684 10.259 21.403 0.00 0.00 +0.071 C +ATOM 303 OG SER A 37 -5.207 11.547 21.613 0.00 0.00 -0.393 OA +ATOM 304 N SER A 38 -5.749 7.202 21.266 0.00 0.00 -0.300 N +ATOM 305 CA SER A 38 -6.338 5.877 21.268 0.00 0.00 +0.123 C +ATOM 306 C SER A 38 -5.567 4.922 22.175 0.00 0.00 +0.236 C +ATOM 307 O SER A 38 -6.164 4.202 22.948 0.00 0.00 -0.274 OA +ATOM 308 CB SER A 38 -6.444 5.328 19.826 0.00 0.00 +0.071 C +ATOM 309 OG SER A 38 -6.985 3.994 19.781 0.00 0.00 -0.393 OA +ATOM 310 N ASP A 39 -4.242 4.886 22.090 0.00 0.00 -0.302 N +ATOM 311 CA ASP A 39 -3.447 4.116 23.052 0.00 0.00 +0.110 C +ATOM 312 C ASP A 39 -3.713 4.503 24.540 0.00 0.00 +0.234 C +ATOM 313 O ASP A 39 -3.917 3.642 25.404 0.00 0.00 -0.274 OA +ATOM 314 CB ASP A 39 -1.972 4.306 22.744 0.00 0.00 +0.076 C +ATOM 315 CG ASP A 39 -1.566 3.687 21.438 0.00 0.00 +0.358 C +ATOM 316 OD1 ASP A 39 -2.328 2.897 20.875 0.00 0.00 -0.246 OA +ATOM 317 OD2 ASP A 39 -0.471 3.918 20.908 0.00 0.00 -0.246 OA +ATOM 318 N ALA A 40 -3.727 5.804 24.805 0.00 0.00 -0.303 N +ATOM 319 CA ALA A 40 -4.021 6.378 26.112 0.00 0.00 +0.097 C +ATOM 320 C ALA A 40 -5.445 6.110 26.693 0.00 0.00 +0.234 C +ATOM 321 O ALA A 40 -5.638 6.045 27.929 0.00 0.00 -0.274 OA +ATOM 322 CB ALA A 40 -3.732 7.859 26.069 0.00 0.00 -0.038 C +ATOM 323 N LEU A 41 -6.416 5.961 25.803 0.00 0.00 -0.302 N +ATOM 324 CA LEU A 41 -7.785 5.658 26.178 0.00 0.00 +0.100 C +ATOM 325 C LEU A 41 -7.917 4.150 26.427 0.00 0.00 +0.234 C +ATOM 326 O LEU A 41 -8.601 3.745 27.357 0.00 0.00 -0.274 OA +ATOM 327 CB LEU A 41 -8.710 6.096 25.052 0.00 0.00 -0.024 C +ATOM 328 CG LEU A 41 -8.911 7.598 24.938 0.00 0.00 -0.045 C +ATOM 329 CD1 LEU A 41 -9.420 7.876 23.563 0.00 0.00 -0.063 C +ATOM 330 CD2 LEU A 41 -9.911 8.022 25.990 0.00 0.00 -0.063 C +ATOM 331 N ASP A 42 -7.222 3.331 25.618 0.00 0.00 -0.302 N +ATOM 332 CA ASP A 42 -7.119 1.872 25.872 0.00 0.00 +0.110 C +ATOM 333 C ASP A 42 -6.546 1.602 27.285 0.00 0.00 +0.234 C +ATOM 334 O ASP A 42 -6.987 0.664 27.989 0.00 0.00 -0.274 OA +ATOM 335 CB ASP A 42 -6.171 1.173 24.892 0.00 0.00 +0.076 C +ATOM 336 CG ASP A 42 -6.735 1.041 23.489 0.00 0.00 +0.358 C +ATOM 337 OD1 ASP A 42 -7.947 1.312 23.221 0.00 0.00 -0.246 OA +ATOM 338 OD2 ASP A 42 -5.970 0.689 22.578 0.00 0.00 -0.246 OA +ATOM 339 N LYS A 43 -5.513 2.377 27.645 0.00 0.00 -0.302 N +ATOM 340 CA LYS A 43 -4.815 2.171 28.915 0.00 0.00 +0.099 C +ATOM 341 C LYS A 43 -5.720 2.429 30.103 0.00 0.00 +0.234 C +ATOM 342 O LYS A 43 -5.817 1.615 31.005 0.00 0.00 -0.274 OA +ATOM 343 CB LYS A 43 -3.560 3.044 28.997 0.00 0.00 -0.026 C +ATOM 344 CG LYS A 43 -2.589 2.486 30.007 0.00 0.00 -0.053 C +ATOM 345 CD LYS A 43 -1.189 3.106 29.938 0.00 0.00 -0.069 C +ATOM 346 CE LYS A 43 -0.368 2.602 31.139 0.00 0.00 -0.096 C +ATOM 347 NZ LYS A 43 1.037 3.136 31.258 0.00 0.00 +0.378 N +ATOM 348 N ILE A 44 -6.376 3.574 30.112 0.00 0.00 -0.302 N +ATOM 349 CA ILE A 44 -7.287 3.883 31.190 0.00 0.00 +0.102 C +ATOM 350 C ILE A 44 -8.453 2.877 31.275 0.00 0.00 +0.234 C +ATOM 351 O ILE A 44 -8.777 2.385 32.386 0.00 0.00 -0.274 OA +ATOM 352 CB ILE A 44 -7.722 5.421 31.197 0.00 0.00 -0.017 C +ATOM 353 CG1 ILE A 44 -8.337 5.815 32.553 0.00 0.00 -0.051 C +ATOM 354 CG2 ILE A 44 -8.685 5.786 30.068 0.00 0.00 -0.060 C +ATOM 355 CD1 ILE A 44 -7.574 5.357 33.801 0.00 0.00 -0.065 C +ATOM 356 N ARG A 45 -9.032 2.527 30.124 0.00 0.00 -0.302 N +ATOM 357 CA ARG A 45 -10.097 1.529 30.087 0.00 0.00 +0.099 C +ATOM 358 C ARG A 45 -9.602 0.196 30.711 0.00 0.00 +0.234 C +ATOM 359 O ARG A 45 -10.274 -0.413 31.567 0.00 0.00 -0.274 OA +ATOM 360 CB ARG A 45 -10.552 1.315 28.658 0.00 0.00 -0.024 C +ATOM 361 CG ARG A 45 -11.722 0.353 28.529 0.00 0.00 -0.033 C +ATOM 362 CD ARG A 45 -12.198 0.189 27.099 0.00 0.00 +0.018 C +ATOM 363 NE ARG A 45 -11.154 -0.386 26.240 0.00 0.00 -0.358 N +ATOM 364 CZ ARG A 45 -11.172 -0.384 24.901 0.00 0.00 +0.166 C +ATOM 365 NH1 ARG A 45 -12.199 0.177 24.252 0.00 0.00 -0.372 N +ATOM 366 NH2 ARG A 45 -10.159 -0.950 24.218 0.00 0.00 -0.372 N +ATOM 367 N TYR A 46 -8.427 -0.260 30.308 0.00 0.00 -0.302 N +ATOM 368 CA TYR A 46 -7.885 -1.484 30.877 0.00 0.00 +0.103 C +ATOM 369 C TYR A 46 -7.650 -1.406 32.400 0.00 0.00 +0.234 C +ATOM 370 O TYR A 46 -8.094 -2.280 33.156 0.00 0.00 -0.274 OA +ATOM 371 CB TYR A 46 -6.598 -1.853 30.156 0.00 0.00 -0.001 C +ATOM 372 CG TYR A 46 -5.886 -3.029 30.778 0.00 0.00 -0.045 A +ATOM 373 CD1 TYR A 46 -6.355 -4.321 30.572 0.00 0.00 -0.055 A +ATOM 374 CD2 TYR A 46 -4.747 -2.840 31.599 0.00 0.00 -0.055 A +ATOM 375 CE1 TYR A 46 -5.713 -5.403 31.117 0.00 0.00 -0.020 A +ATOM 376 CE2 TYR A 46 -4.087 -3.936 32.177 0.00 0.00 -0.020 A +ATOM 377 CZ TYR A 46 -4.585 -5.218 31.927 0.00 0.00 +0.117 A +ATOM 378 OH TYR A 46 -3.959 -6.352 32.452 0.00 0.00 -0.507 OA +ATOM 379 N GLU A 47 -6.968 -0.354 32.843 0.00 0.00 -0.302 N +ATOM 380 CA GLU A 47 -6.749 -0.131 34.262 0.00 0.00 +0.100 C +ATOM 381 C GLU A 47 -8.031 -0.038 35.116 0.00 0.00 +0.234 C +ATOM 382 O GLU A 47 -8.022 -0.390 36.300 0.00 0.00 -0.274 OA +ATOM 383 CB GLU A 47 -5.922 1.131 34.457 0.00 0.00 -0.016 C +ATOM 384 CG GLU A 47 -4.425 0.900 34.521 0.00 0.00 +0.051 C +ATOM 385 CD GLU A 47 -3.635 2.173 34.808 0.00 0.00 +0.356 C +ATOM 386 OE1 GLU A 47 -4.122 3.018 35.589 0.00 0.00 -0.246 OA +ATOM 387 OE2 GLU A 47 -2.510 2.345 34.248 0.00 0.00 -0.246 OA +ATOM 388 N SER A 48 -9.132 0.416 34.522 0.00 0.00 -0.301 N +ATOM 389 CA SER A 48 -10.392 0.562 35.280 0.00 0.00 +0.123 C +ATOM 390 C SER A 48 -11.178 -0.722 35.511 0.00 0.00 +0.236 C +ATOM 391 O SER A 48 -12.075 -0.743 36.363 0.00 0.00 -0.274 OA +ATOM 392 CB SER A 48 -11.310 1.578 34.645 0.00 0.00 +0.071 C +ATOM 393 OG SER A 48 -11.722 1.114 33.357 0.00 0.00 -0.393 OA +ATOM 394 N LEU A 49 -10.849 -1.775 34.756 0.00 0.00 -0.302 N +ATOM 395 CA LEU A 49 -11.424 -3.108 34.964 0.00 0.00 +0.100 C +ATOM 396 C LEU A 49 -11.062 -3.661 36.325 0.00 0.00 +0.234 C +ATOM 397 O LEU A 49 -11.905 -4.241 36.996 0.00 0.00 -0.274 OA +ATOM 398 CB LEU A 49 -10.945 -4.074 33.896 0.00 0.00 -0.024 C +ATOM 399 CG LEU A 49 -11.345 -3.651 32.510 0.00 0.00 -0.045 C +ATOM 400 CD1 LEU A 49 -10.838 -4.689 31.548 0.00 0.00 -0.063 C +ATOM 401 CD2 LEU A 49 -12.867 -3.536 32.508 0.00 0.00 -0.063 C +ATOM 402 N THR A 50 -9.817 -3.469 36.739 0.00 0.00 -0.300 N +ATOM 403 CA THR A 50 -9.399 -3.894 38.063 0.00 0.00 +0.125 C +ATOM 404 C THR A 50 -9.380 -2.751 39.059 0.00 0.00 +0.236 C +ATOM 405 O THR A 50 -8.930 -2.922 40.180 0.00 0.00 -0.274 OA +ATOM 406 CB THR A 50 -8.017 -4.538 38.018 0.00 0.00 +0.079 C +ATOM 407 OG1 THR A 50 -7.125 -3.663 37.318 0.00 0.00 -0.390 OA +ATOM 408 CG2 THR A 50 -8.022 -5.846 37.201 0.00 0.00 -0.037 C +ATOM 409 N ASP A 51 -9.846 -1.574 38.667 0.00 0.00 -0.302 N +ATOM 410 CA ASP A 51 -9.965 -0.449 39.614 0.00 0.00 +0.110 C +ATOM 411 C ASP A 51 -10.981 0.576 39.125 0.00 0.00 +0.237 C +ATOM 412 O ASP A 51 -10.610 1.625 38.607 0.00 0.00 -0.274 OA +ATOM 413 CB ASP A 51 -8.612 0.226 39.876 0.00 0.00 +0.076 C +ATOM 414 CG ASP A 51 -8.668 1.184 41.037 0.00 0.00 +0.358 C +ATOM 415 OD1 ASP A 51 -9.812 1.476 41.484 0.00 0.00 -0.246 OA +ATOM 416 OD2 ASP A 51 -7.632 1.680 41.581 0.00 0.00 -0.246 OA +ATOM 417 N PRO A 52 -12.266 0.261 39.270 0.00 0.00 -0.288 N +ATOM 418 CA PRO A 52 -13.334 1.164 38.818 0.00 0.00 +0.102 C +ATOM 419 C PRO A 52 -13.210 2.634 39.295 0.00 0.00 +0.234 C +ATOM 420 O PRO A 52 -13.799 3.512 38.647 0.00 0.00 -0.274 OA +ATOM 421 CB PRO A 52 -14.600 0.476 39.366 0.00 0.00 -0.024 C +ATOM 422 CG PRO A 52 -14.242 -0.975 39.240 0.00 0.00 -0.035 C +ATOM 423 CD PRO A 52 -12.822 -0.984 39.835 0.00 0.00 +0.016 C +ATOM 424 N SER A 53 -12.458 2.895 40.374 0.00 0.00 -0.301 N +ATOM 425 CA SER A 53 -12.327 4.272 40.893 0.00 0.00 +0.123 C +ATOM 426 C SER A 53 -11.469 5.186 39.986 0.00 0.00 +0.236 C +ATOM 427 O SER A 53 -11.565 6.414 40.037 0.00 0.00 -0.274 OA +ATOM 428 CB SER A 53 -11.841 4.290 42.345 0.00 0.00 +0.071 C +ATOM 429 OG SER A 53 -10.440 4.092 42.438 0.00 0.00 -0.393 OA +ATOM 430 N LYS A 54 -10.661 4.562 39.135 0.00 0.00 -0.302 N +ATOM 431 CA LYS A 54 -9.876 5.253 38.109 0.00 0.00 +0.099 C +ATOM 432 C LYS A 54 -10.709 6.073 37.121 0.00 0.00 +0.234 C +ATOM 433 O LYS A 54 -10.176 6.995 36.493 0.00 0.00 -0.274 OA +ATOM 434 CB LYS A 54 -8.962 4.268 37.379 0.00 0.00 -0.026 C +ATOM 435 CG LYS A 54 -7.660 4.136 38.129 0.00 0.00 -0.053 C +ATOM 436 CD LYS A 54 -6.901 2.887 37.843 0.00 0.00 -0.069 C +ATOM 437 CE LYS A 54 -5.696 2.915 38.737 0.00 0.00 -0.096 C +ATOM 438 NZ LYS A 54 -4.705 2.022 38.152 0.00 0.00 +0.378 N +ATOM 439 N LEU A 55 -12.000 5.757 36.996 0.00 0.00 -0.302 N +ATOM 440 CA LEU A 55 -12.895 6.543 36.129 0.00 0.00 +0.100 C +ATOM 441 C LEU A 55 -13.701 7.659 36.858 0.00 0.00 +0.234 C +ATOM 442 O LEU A 55 -14.513 8.343 36.234 0.00 0.00 -0.274 OA +ATOM 443 CB LEU A 55 -13.822 5.629 35.319 0.00 0.00 -0.024 C +ATOM 444 CG LEU A 55 -13.137 4.848 34.202 0.00 0.00 -0.045 C +ATOM 445 CD1 LEU A 55 -14.137 3.880 33.503 0.00 0.00 -0.063 C +ATOM 446 CD2 LEU A 55 -12.466 5.773 33.200 0.00 0.00 -0.063 C +ATOM 447 N ASP A 56 -13.462 7.836 38.163 0.00 0.00 -0.302 N +ATOM 448 CA ASP A 56 -14.099 8.938 38.897 0.00 0.00 +0.110 C +ATOM 449 C ASP A 56 -13.715 10.304 38.343 0.00 0.00 +0.235 C +ATOM 450 O ASP A 56 -14.393 11.297 38.605 0.00 0.00 -0.274 OA +ATOM 451 CB ASP A 56 -13.738 8.920 40.362 0.00 0.00 +0.076 C +ATOM 452 CG ASP A 56 -14.237 7.699 41.077 0.00 0.00 +0.358 C +ATOM 453 OD1 ASP A 56 -15.131 6.967 40.566 0.00 0.00 -0.246 OA +ATOM 454 OD2 ASP A 56 -13.760 7.404 42.187 0.00 0.00 -0.246 OA +ATOM 455 N SER A 57 -12.600 10.355 37.624 0.00 0.00 -0.301 N +ATOM 456 CA SER A 57 -12.159 11.609 36.983 0.00 0.00 +0.123 C +ATOM 457 C SER A 57 -12.871 11.830 35.622 0.00 0.00 +0.236 C +ATOM 458 O SER A 57 -12.652 12.857 34.954 0.00 0.00 -0.274 OA +ATOM 459 CB SER A 57 -10.631 11.640 36.849 0.00 0.00 +0.071 C +ATOM 460 OG SER A 57 -10.116 10.387 36.435 0.00 0.00 -0.393 OA +ATOM 461 N GLY A 58 -13.720 10.866 35.242 0.00 0.00 -0.305 N +ATOM 462 CA GLY A 58 -14.561 10.975 34.068 0.00 0.00 +0.088 C +ATOM 463 C GLY A 58 -14.724 9.649 33.343 0.00 0.00 +0.231 C +ATOM 464 O GLY A 58 -13.729 8.997 33.001 0.00 0.00 -0.274 OA +ATOM 465 N LYS A 59 -15.973 9.233 33.123 0.00 0.00 -0.303 N +ATOM 466 CA LYS A 59 -16.242 7.951 32.451 0.00 0.00 +0.099 C +ATOM 467 C LYS A 59 -16.060 7.989 30.927 0.00 0.00 +0.234 C +ATOM 468 O LYS A 59 -15.782 6.963 30.322 0.00 0.00 -0.274 OA +ATOM 469 CB LYS A 59 -17.657 7.426 32.777 0.00 0.00 -0.026 C +ATOM 470 CG LYS A 59 -17.943 7.063 34.268 0.00 0.00 -0.053 C +ATOM 471 CD LYS A 59 -18.064 5.520 34.498 0.00 0.00 -0.069 C +ATOM 472 CE LYS A 59 -17.970 5.143 36.004 0.00 0.00 -0.096 C +ATOM 473 NZ LYS A 59 -17.029 3.997 36.315 0.00 0.00 +0.378 N +ATOM 474 N GLU A 60 -16.267 9.156 30.305 0.00 0.00 -0.302 N +ATOM 475 CA GLU A 60 -16.387 9.240 28.835 0.00 0.00 +0.100 C +ATOM 476 C GLU A 60 -15.010 9.097 28.175 0.00 0.00 +0.234 C +ATOM 477 O GLU A 60 -14.088 9.788 28.544 0.00 0.00 -0.274 OA +ATOM 478 CB GLU A 60 -17.049 10.557 28.379 0.00 0.00 -0.016 C +ATOM 479 CG GLU A 60 -18.508 10.756 28.802 0.00 0.00 +0.051 C +ATOM 480 CD GLU A 60 -18.671 11.494 30.122 0.00 0.00 +0.356 C +ATOM 481 OE1 GLU A 60 -17.651 11.856 30.769 0.00 0.00 -0.246 OA +ATOM 482 OE2 GLU A 60 -19.841 11.714 30.512 0.00 0.00 -0.246 OA +ATOM 483 N LEU A 61 -14.885 8.184 27.219 0.00 0.00 -0.302 N +ATOM 484 CA LEU A 61 -13.623 7.925 26.538 0.00 0.00 +0.100 C +ATOM 485 C LEU A 61 -13.737 8.359 25.086 0.00 0.00 +0.234 C +ATOM 486 O LEU A 61 -14.388 7.698 24.269 0.00 0.00 -0.274 OA +ATOM 487 CB LEU A 61 -13.254 6.440 26.650 0.00 0.00 -0.024 C +ATOM 488 CG LEU A 61 -13.163 5.879 28.078 0.00 0.00 -0.045 C +ATOM 489 CD1 LEU A 61 -12.631 4.438 28.084 0.00 0.00 -0.063 C +ATOM 490 CD2 LEU A 61 -12.295 6.784 28.907 0.00 0.00 -0.063 C +ATOM 491 N HIS A 62 -13.110 9.469 24.755 0.00 0.00 -0.302 N +ATOM 492 CA HIS A 62 -13.318 10.064 23.436 0.00 0.00 +0.105 C +ATOM 493 C HIS A 62 -12.158 10.958 23.070 0.00 0.00 +0.234 C +ATOM 494 O HIS A 62 -11.280 11.187 23.900 0.00 0.00 -0.274 OA +ATOM 495 CB HIS A 62 -14.638 10.859 23.377 0.00 0.00 +0.016 C +ATOM 496 CG HIS A 62 -14.659 12.084 24.252 0.00 0.00 +0.038 A +ATOM 497 ND1 HIS A 62 -15.382 12.154 25.425 0.00 0.00 -0.348 N +ATOM 498 CD2 HIS A 62 -14.055 13.288 24.120 0.00 0.00 +0.048 A +ATOM 499 CE1 HIS A 62 -15.226 13.346 25.968 0.00 0.00 +0.094 A +ATOM 500 NE2 HIS A 62 -14.412 14.048 25.205 0.00 0.00 -0.244 N +ATOM 501 N ILE A 63 -12.183 11.404 21.804 0.00 0.00 -0.302 N +ATOM 502 CA ILE A 63 -11.198 12.268 21.135 0.00 0.00 +0.102 C +ATOM 503 C ILE A 63 -11.940 13.434 20.447 0.00 0.00 +0.234 C +ATOM 504 O ILE A 63 -12.913 13.210 19.702 0.00 0.00 -0.274 OA +ATOM 505 CB ILE A 63 -10.390 11.480 20.069 0.00 0.00 -0.017 C +ATOM 506 CG1 ILE A 63 -9.774 10.231 20.682 0.00 0.00 -0.051 C +ATOM 507 CG2 ILE A 63 -9.306 12.413 19.399 0.00 0.00 -0.060 C +ATOM 508 CD1 ILE A 63 -8.808 9.494 19.751 0.00 0.00 -0.065 C +ATOM 509 N ASN A 64 -11.485 14.664 20.709 0.00 0.00 -0.302 N +ATOM 510 CA ASN A 64 -11.982 15.892 20.057 0.00 0.00 +0.108 C +ATOM 511 C ASN A 64 -10.856 16.530 19.254 0.00 0.00 +0.234 C +ATOM 512 O ASN A 64 -9.712 16.578 19.736 0.00 0.00 -0.274 OA +ATOM 513 CB ASN A 64 -12.489 16.908 21.102 0.00 0.00 +0.051 C +ATOM 514 CG ASN A 64 -13.711 16.388 21.892 0.00 0.00 +0.213 C +ATOM 515 OD1 ASN A 64 -13.930 16.755 23.067 0.00 0.00 -0.276 OA +ATOM 516 ND2 ASN A 64 -14.531 15.563 21.238 0.00 0.00 -0.329 N +ATOM 517 N LEU A 65 -11.173 16.925 18.020 0.00 0.00 -0.302 N +ATOM 518 CA LEU A 65 -10.290 17.741 17.181 0.00 0.00 +0.100 C +ATOM 519 C LEU A 65 -10.841 19.134 17.086 0.00 0.00 +0.234 C +ATOM 520 O LEU A 65 -11.939 19.343 16.628 0.00 0.00 -0.274 OA +ATOM 521 CB LEU A 65 -10.071 17.132 15.781 0.00 0.00 -0.024 C +ATOM 522 CG LEU A 65 -9.792 15.629 15.767 0.00 0.00 -0.045 C +ATOM 523 CD1 LEU A 65 -9.898 15.086 14.356 0.00 0.00 -0.063 C +ATOM 524 CD2 LEU A 65 -8.468 15.282 16.425 0.00 0.00 -0.063 C +ATOM 525 N ILE A 66 -10.085 20.093 17.572 0.00 0.00 -0.302 N +ATOM 526 CA ILE A 66 -10.567 21.455 17.673 0.00 0.00 +0.102 C +ATOM 527 C ILE A 66 -9.667 22.425 16.918 0.00 0.00 +0.237 C +ATOM 528 O ILE A 66 -8.612 22.791 17.443 0.00 0.00 -0.274 OA +ATOM 529 CB ILE A 66 -10.654 21.915 19.155 0.00 0.00 -0.017 C +ATOM 530 CG1 ILE A 66 -11.371 20.871 20.002 0.00 0.00 -0.051 C +ATOM 531 CG2 ILE A 66 -11.338 23.371 19.262 0.00 0.00 -0.060 C +ATOM 532 CD1 ILE A 66 -11.437 21.238 21.430 0.00 0.00 -0.065 C +ATOM 533 N PRO A 67 -10.126 22.903 15.745 0.00 0.00 -0.288 N +ATOM 534 CA PRO A 67 -9.431 23.946 15.007 0.00 0.00 +0.102 C +ATOM 535 C PRO A 67 -9.836 25.338 15.508 0.00 0.00 +0.234 C +ATOM 536 O PRO A 67 -10.987 25.587 15.850 0.00 0.00 -0.274 OA +ATOM 537 CB PRO A 67 -9.958 23.749 13.567 0.00 0.00 -0.024 C +ATOM 538 CG PRO A 67 -11.246 23.110 13.712 0.00 0.00 -0.035 C +ATOM 539 CD PRO A 67 -11.376 22.523 15.065 0.00 0.00 +0.016 C +ATOM 540 N ASN A 68 -8.881 26.249 15.519 0.00 0.00 -0.302 N +ATOM 541 CA ASN A 68 -9.155 27.645 15.822 0.00 0.00 +0.108 C +ATOM 542 C ASN A 68 -8.323 28.591 14.965 0.00 0.00 +0.234 C +ATOM 543 O ASN A 68 -7.127 28.813 15.260 0.00 0.00 -0.274 OA +ATOM 544 CB ASN A 68 -8.912 27.967 17.283 0.00 0.00 +0.051 C +ATOM 545 CG ASN A 68 -9.417 29.374 17.651 0.00 0.00 +0.213 C +ATOM 546 OD1 ASN A 68 -9.060 30.353 17.010 0.00 0.00 -0.276 OA +ATOM 547 ND2 ASN A 68 -10.255 29.459 18.675 0.00 0.00 -0.329 N +ATOM 548 N LYS A 69 -8.972 29.185 13.951 0.00 0.00 -0.302 N +ATOM 549 CA LYS A 69 -8.268 30.013 12.955 0.00 0.00 +0.099 C +ATOM 550 C LYS A 69 -7.704 31.248 13.591 0.00 0.00 +0.234 C +ATOM 551 O LYS A 69 -6.645 31.712 13.194 0.00 0.00 -0.274 OA +ATOM 552 CB LYS A 69 -9.155 30.393 11.757 0.00 0.00 -0.026 C +ATOM 553 CG LYS A 69 -9.184 29.350 10.611 0.00 0.00 -0.053 C +ATOM 554 CD LYS A 69 -10.564 29.203 9.966 0.00 0.00 -0.069 C +ATOM 555 CE LYS A 69 -10.617 28.047 8.968 0.00 0.00 -0.096 C +ATOM 556 NZ LYS A 69 -10.127 28.466 7.603 0.00 0.00 +0.378 N +ATOM 557 N GLN A 70 -8.405 31.761 14.594 0.00 0.00 -0.302 N +ATOM 558 CA GLN A 70 -8.030 32.999 15.250 0.00 0.00 +0.100 C +ATOM 559 C GLN A 70 -6.741 32.870 16.076 0.00 0.00 +0.234 C +ATOM 560 O GLN A 70 -5.938 33.818 16.095 0.00 0.00 -0.274 OA +ATOM 561 CB GLN A 70 -9.191 33.552 16.094 0.00 0.00 -0.018 C +ATOM 562 CG GLN A 70 -8.828 34.813 16.938 0.00 0.00 +0.026 C +ATOM 563 CD GLN A 70 -10.051 35.563 17.516 0.00 0.00 +0.211 C +ATOM 564 OE1 GLN A 70 -11.154 34.993 17.665 0.00 0.00 -0.276 OA +ATOM 565 NE2 GLN A 70 -9.849 36.843 17.849 0.00 0.00 -0.329 N +ATOM 566 N ASP A 71 -6.534 31.733 16.757 0.00 0.00 -0.302 N +ATOM 567 CA ASP A 71 -5.255 31.500 17.432 0.00 0.00 +0.110 C +ATOM 568 C ASP A 71 -4.287 30.742 16.552 0.00 0.00 +0.234 C +ATOM 569 O ASP A 71 -3.134 30.577 16.949 0.00 0.00 -0.274 OA +ATOM 570 CB ASP A 71 -5.395 30.725 18.747 0.00 0.00 +0.076 C +ATOM 571 CG ASP A 71 -6.498 31.248 19.629 0.00 0.00 +0.358 C +ATOM 572 OD1 ASP A 71 -6.769 32.476 19.638 0.00 0.00 -0.246 OA +ATOM 573 OD2 ASP A 71 -7.149 30.479 20.357 0.00 0.00 -0.246 OA +ATOM 574 N ARG A 72 -4.767 30.270 15.392 0.00 0.00 -0.302 N +ATOM 575 CA ARG A 72 -4.039 29.371 14.499 0.00 0.00 +0.099 C +ATOM 576 C ARG A 72 -3.599 28.097 15.208 0.00 0.00 +0.234 C +ATOM 577 O ARG A 72 -2.431 27.764 15.190 0.00 0.00 -0.274 OA +ATOM 578 CB ARG A 72 -2.813 30.073 13.913 0.00 0.00 -0.024 C +ATOM 579 CG ARG A 72 -2.439 29.588 12.535 0.00 0.00 -0.033 C +ATOM 580 CD ARG A 72 -1.024 29.781 12.216 0.00 0.00 +0.018 C +ATOM 581 NE ARG A 72 -0.749 31.111 11.680 0.00 0.00 -0.358 N +ATOM 582 CZ ARG A 72 0.454 31.713 11.756 0.00 0.00 +0.166 C +ATOM 583 NH1 ARG A 72 1.503 31.117 12.350 0.00 0.00 -0.372 N +ATOM 584 NH2 ARG A 72 0.614 32.921 11.229 0.00 0.00 -0.372 N +ATOM 585 N THR A 73 -4.532 27.404 15.850 0.00 0.00 -0.300 N +ATOM 586 CA THR A 73 -4.198 26.208 16.584 0.00 0.00 +0.125 C +ATOM 587 C THR A 73 -5.071 25.080 16.134 0.00 0.00 +0.236 C +ATOM 588 O THR A 73 -6.222 25.298 15.786 0.00 0.00 -0.274 OA +ATOM 589 CB THR A 73 -4.362 26.385 18.114 0.00 0.00 +0.079 C +ATOM 590 OG1 THR A 73 -5.691 26.811 18.436 0.00 0.00 -0.390 OA +ATOM 591 CG2 THR A 73 -3.407 27.504 18.719 0.00 0.00 -0.037 C +ATOM 592 N LEU A 74 -4.511 23.877 16.144 0.00 0.00 -0.302 N +ATOM 593 CA LEU A 74 -5.302 22.663 16.097 0.00 0.00 +0.100 C +ATOM 594 C LEU A 74 -5.020 21.895 17.387 0.00 0.00 +0.234 C +ATOM 595 O LEU A 74 -3.863 21.645 17.743 0.00 0.00 -0.274 OA +ATOM 596 CB LEU A 74 -4.961 21.815 14.858 0.00 0.00 -0.024 C +ATOM 597 CG LEU A 74 -5.700 20.488 14.716 0.00 0.00 -0.045 C +ATOM 598 CD1 LEU A 74 -7.168 20.789 14.482 0.00 0.00 -0.063 C +ATOM 599 CD2 LEU A 74 -5.094 19.660 13.594 0.00 0.00 -0.063 C +ATOM 600 N THR A 75 -6.083 21.525 18.090 0.00 0.00 -0.300 N +ATOM 601 CA THR A 75 -5.952 20.884 19.378 0.00 0.00 +0.125 C +ATOM 602 C THR A 75 -6.561 19.516 19.292 0.00 0.00 +0.236 C +ATOM 603 O THR A 75 -7.641 19.328 18.711 0.00 0.00 -0.274 OA +ATOM 604 CB THR A 75 -6.609 21.730 20.448 0.00 0.00 +0.079 C +ATOM 605 OG1 THR A 75 -5.934 23.009 20.565 0.00 0.00 -0.390 OA +ATOM 606 CG2 THR A 75 -6.428 21.089 21.828 0.00 0.00 -0.037 C +ATOM 607 N ILE A 76 -5.802 18.553 19.790 0.00 0.00 -0.302 N +ATOM 608 CA ILE A 76 -6.188 17.123 19.840 0.00 0.00 +0.102 C +ATOM 609 C ILE A 76 -6.407 16.774 21.304 0.00 0.00 +0.234 C +ATOM 610 O ILE A 76 -5.451 16.667 22.082 0.00 0.00 -0.274 OA +ATOM 611 CB ILE A 76 -5.098 16.181 19.208 0.00 0.00 -0.017 C +ATOM 612 CG1 ILE A 76 -4.952 16.462 17.697 0.00 0.00 -0.051 C +ATOM 613 CG2 ILE A 76 -5.443 14.685 19.457 0.00 0.00 -0.060 C +ATOM 614 CD1 ILE A 76 -4.133 17.719 17.365 0.00 0.00 -0.065 C +ATOM 615 N VAL A 77 -7.684 16.619 21.634 0.00 0.00 -0.302 N +ATOM 616 CA VAL A 77 -8.151 16.358 22.994 0.00 0.00 +0.102 C +ATOM 617 C VAL A 77 -8.593 14.906 23.215 0.00 0.00 +0.234 C +ATOM 618 O VAL A 77 -9.399 14.341 22.432 0.00 0.00 -0.274 OA +ATOM 619 CB VAL A 77 -9.358 17.261 23.353 0.00 0.00 -0.020 C +ATOM 620 CG1 VAL A 77 -9.722 17.109 24.873 0.00 0.00 -0.061 C +ATOM 621 CG2 VAL A 77 -9.062 18.718 22.979 0.00 0.00 -0.061 C +ATOM 622 N ASP A 78 -8.130 14.323 24.328 0.00 0.00 -0.302 N +ATOM 623 CA ASP A 78 -8.598 12.987 24.702 0.00 0.00 +0.110 C +ATOM 624 C ASP A 78 -8.859 12.887 26.196 0.00 0.00 +0.235 C +ATOM 625 O ASP A 78 -8.323 13.688 26.973 0.00 0.00 -0.274 OA +ATOM 626 CB ASP A 78 -7.653 11.885 24.170 0.00 0.00 +0.076 C +ATOM 627 CG ASP A 78 -6.321 11.848 24.882 0.00 0.00 +0.358 C +ATOM 628 OD1 ASP A 78 -6.301 11.431 26.053 0.00 0.00 -0.246 OA +ATOM 629 OD2 ASP A 78 -5.250 12.211 24.343 0.00 0.00 -0.246 OA +ATOM 630 N THR A 79 -9.694 11.926 26.612 0.00 0.00 -0.300 N +ATOM 631 CA THR A 79 -9.865 11.653 28.074 0.00 0.00 +0.125 C +ATOM 632 C THR A 79 -9.213 10.336 28.485 0.00 0.00 +0.236 C +ATOM 633 O THR A 79 -9.776 9.534 29.275 0.00 0.00 -0.274 OA +ATOM 634 CB THR A 79 -11.336 11.624 28.404 0.00 0.00 +0.079 C +ATOM 635 OG1 THR A 79 -11.973 10.692 27.504 0.00 0.00 -0.390 OA +ATOM 636 CG2 THR A 79 -11.967 12.969 28.023 0.00 0.00 -0.037 C +ATOM 637 N GLY A 80 -8.019 10.121 27.934 0.00 0.00 -0.305 N +ATOM 638 CA GLY A 80 -7.232 8.922 28.183 0.00 0.00 +0.088 C +ATOM 639 C GLY A 80 -6.444 9.029 29.473 0.00 0.00 +0.231 C +ATOM 640 O GLY A 80 -6.666 9.931 30.276 0.00 0.00 -0.274 OA +ATOM 641 N ILE A 81 -5.501 8.125 29.677 0.00 0.00 -0.302 N +ATOM 642 CA ILE A 81 -4.841 8.026 30.981 0.00 0.00 +0.102 C +ATOM 643 C ILE A 81 -4.055 9.285 31.467 0.00 0.00 +0.234 C +ATOM 644 O ILE A 81 -3.865 9.484 32.669 0.00 0.00 -0.274 OA +ATOM 645 CB ILE A 81 -3.932 6.766 31.010 0.00 0.00 -0.017 C +ATOM 646 CG1 ILE A 81 -3.578 6.400 32.452 0.00 0.00 -0.051 C +ATOM 647 CG2 ILE A 81 -2.705 6.940 30.078 0.00 0.00 -0.060 C +ATOM 648 CD1 ILE A 81 -3.514 4.919 32.637 0.00 0.00 -0.065 C +ATOM 649 N GLY A 82 -3.592 10.108 30.530 0.00 0.00 -0.305 N +ATOM 650 CA GLY A 82 -2.804 11.268 30.882 0.00 0.00 +0.088 C +ATOM 651 C GLY A 82 -1.380 10.888 31.210 0.00 0.00 +0.231 C +ATOM 652 O GLY A 82 -0.982 9.715 31.168 0.00 0.00 -0.274 OA +ATOM 653 N MET A 83 -0.606 11.917 31.507 0.00 0.00 -0.303 N +ATOM 654 CA MET A 83 0.796 11.757 31.864 0.00 0.00 +0.100 C +ATOM 655 C MET A 83 1.130 12.458 33.188 0.00 0.00 +0.234 C +ATOM 656 O MET A 83 0.589 13.545 33.523 0.00 0.00 -0.274 OA +ATOM 657 CB MET A 83 1.692 12.283 30.735 0.00 0.00 -0.017 C +ATOM 658 CG MET A 83 1.514 11.608 29.411 0.00 0.00 -0.004 C +ATOM 659 SD MET A 83 2.323 12.442 28.046 0.00 0.00 -0.164 S +ATOM 660 CE MET A 83 1.031 13.622 27.487 0.00 0.00 -0.018 C +ATOM 661 N THR A 84 2.017 11.826 33.950 0.00 0.00 -0.300 N +ATOM 662 CA THR A 84 2.559 12.422 35.159 0.00 0.00 +0.125 C +ATOM 663 C THR A 84 3.748 13.343 34.874 0.00 0.00 +0.236 C +ATOM 664 O THR A 84 4.315 13.336 33.807 0.00 0.00 -0.274 OA +ATOM 665 CB THR A 84 3.029 11.333 36.098 0.00 0.00 +0.079 C +ATOM 666 OG1 THR A 84 4.060 10.569 35.443 0.00 0.00 -0.390 OA +ATOM 667 CG2 THR A 84 1.922 10.373 36.360 0.00 0.00 -0.037 C +ATOM 668 N LYS A 85 4.156 14.113 35.870 0.00 0.00 -0.302 N +ATOM 669 CA LYS A 85 5.352 14.949 35.737 0.00 0.00 +0.099 C +ATOM 670 C LYS A 85 6.595 14.147 35.351 0.00 0.00 +0.234 C +ATOM 671 O LYS A 85 7.406 14.598 34.515 0.00 0.00 -0.274 OA +ATOM 672 CB LYS A 85 5.615 15.698 37.037 0.00 0.00 -0.026 C +ATOM 673 CG LYS A 85 6.605 16.814 36.869 0.00 0.00 -0.053 C +ATOM 674 CD LYS A 85 6.949 17.449 38.166 0.00 0.00 -0.069 C +ATOM 675 CE LYS A 85 7.612 18.775 37.919 0.00 0.00 -0.096 C +ATOM 676 NZ LYS A 85 8.458 19.196 39.123 0.00 0.00 +0.378 N +ATOM 677 N ALA A 86 6.759 12.965 35.970 0.00 0.00 -0.303 N +ATOM 678 CA ALA A 86 7.930 12.114 35.642 0.00 0.00 +0.097 C +ATOM 679 C ALA A 86 7.895 11.615 34.195 0.00 0.00 +0.234 C +ATOM 680 O ALA A 86 8.939 11.452 33.558 0.00 0.00 -0.274 OA +ATOM 681 CB ALA A 86 8.074 10.940 36.625 0.00 0.00 -0.038 C +ATOM 682 N ASP A 87 6.692 11.390 33.663 0.00 0.00 -0.302 N +ATOM 683 CA ASP A 87 6.552 11.081 32.231 0.00 0.00 +0.110 C +ATOM 684 C ASP A 87 7.180 12.200 31.396 0.00 0.00 +0.234 C +ATOM 685 O ASP A 87 8.089 11.982 30.543 0.00 0.00 -0.274 OA +ATOM 686 CB ASP A 87 5.061 10.939 31.874 0.00 0.00 +0.076 C +ATOM 687 CG ASP A 87 4.483 9.533 32.222 0.00 0.00 +0.358 C +ATOM 688 OD1 ASP A 87 5.273 8.543 32.326 0.00 0.00 -0.246 OA +ATOM 689 OD2 ASP A 87 3.245 9.344 32.398 0.00 0.00 -0.246 OA +ATOM 690 N LEU A 88 6.673 13.409 31.676 0.00 0.00 -0.302 N +ATOM 691 CA LEU A 88 6.946 14.622 30.902 0.00 0.00 +0.100 C +ATOM 692 C LEU A 88 8.420 14.960 30.897 0.00 0.00 +0.234 C +ATOM 693 O LEU A 88 8.948 15.292 29.858 0.00 0.00 -0.274 OA +ATOM 694 CB LEU A 88 6.138 15.816 31.430 0.00 0.00 -0.024 C +ATOM 695 CG LEU A 88 4.643 15.846 31.222 0.00 0.00 -0.045 C +ATOM 696 CD1 LEU A 88 4.014 17.161 31.840 0.00 0.00 -0.063 C +ATOM 697 CD2 LEU A 88 4.295 15.610 29.705 0.00 0.00 -0.063 C +ATOM 698 N ILE A 89 9.058 14.875 32.068 0.00 0.00 -0.302 N +ATOM 699 CA ILE A 89 10.440 15.319 32.264 0.00 0.00 +0.102 C +ATOM 700 C ILE A 89 11.432 14.213 31.945 0.00 0.00 +0.234 C +ATOM 701 O ILE A 89 12.410 14.458 31.203 0.00 0.00 -0.274 OA +ATOM 702 CB ILE A 89 10.628 15.831 33.700 0.00 0.00 -0.017 C +ATOM 703 CG1 ILE A 89 9.816 17.117 33.872 0.00 0.00 -0.051 C +ATOM 704 CG2 ILE A 89 12.139 15.988 34.072 0.00 0.00 -0.060 C +ATOM 705 CD1 ILE A 89 9.688 17.565 35.260 0.00 0.00 -0.065 C +ATOM 706 N ASN A 90 11.182 13.003 32.476 0.00 0.00 -0.302 N +ATOM 707 CA ASN A 90 12.106 11.877 32.298 0.00 0.00 +0.108 C +ATOM 708 C ASN A 90 11.653 10.646 31.511 0.00 0.00 +0.234 C +ATOM 709 O ASN A 90 12.294 10.288 30.522 0.00 0.00 -0.274 OA +ATOM 710 CB ASN A 90 12.609 11.390 33.652 0.00 0.00 +0.051 C +ATOM 711 CG ASN A 90 13.436 12.415 34.338 0.00 0.00 +0.213 C +ATOM 712 OD1 ASN A 90 14.376 12.949 33.744 0.00 0.00 -0.276 OA +ATOM 713 ND2 ASN A 90 13.088 12.737 35.593 0.00 0.00 -0.329 N +ATOM 714 N ASN A 91 10.621 9.964 32.015 0.00 0.00 -0.302 N +ATOM 715 CA ASN A 91 10.245 8.619 31.540 0.00 0.00 +0.108 C +ATOM 716 C ASN A 91 10.113 8.512 30.046 0.00 0.00 +0.234 C +ATOM 717 O ASN A 91 10.662 7.604 29.443 0.00 0.00 -0.274 OA +ATOM 718 CB ASN A 91 8.903 8.135 32.100 0.00 0.00 +0.051 C +ATOM 719 CG ASN A 91 8.880 7.977 33.626 0.00 0.00 +0.213 C +ATOM 720 OD1 ASN A 91 9.928 7.898 34.299 0.00 0.00 -0.276 OA +ATOM 721 ND2 ASN A 91 7.640 7.886 34.181 0.00 0.00 -0.329 N +ATOM 722 N LEU A 92 9.359 9.438 29.457 0.00 0.00 -0.302 N +ATOM 723 CA LEU A 92 8.982 9.348 28.045 0.00 0.00 +0.100 C +ATOM 724 C LEU A 92 10.170 9.520 27.110 0.00 0.00 +0.234 C +ATOM 725 O LEU A 92 10.269 8.807 26.132 0.00 0.00 -0.274 OA +ATOM 726 CB LEU A 92 7.835 10.315 27.706 0.00 0.00 -0.024 C +ATOM 727 CG LEU A 92 6.515 9.975 28.395 0.00 0.00 -0.045 C +ATOM 728 CD1 LEU A 92 5.486 11.007 28.094 0.00 0.00 -0.063 C +ATOM 729 CD2 LEU A 92 6.011 8.589 27.995 0.00 0.00 -0.063 C +ATOM 730 N GLY A 93 11.053 10.476 27.422 0.00 0.00 -0.305 N +ATOM 731 CA GLY A 93 12.285 10.723 26.676 0.00 0.00 +0.088 C +ATOM 732 C GLY A 93 13.285 9.569 26.810 0.00 0.00 +0.231 C +ATOM 733 O GLY A 93 14.035 9.318 25.865 0.00 0.00 -0.274 OA +ATOM 734 N THR A 94 13.309 8.871 27.955 0.00 0.00 -0.301 N +ATOM 735 CA THR A 94 14.166 7.683 28.081 0.00 0.00 +0.125 C +ATOM 736 C THR A 94 13.778 6.540 27.142 0.00 0.00 +0.236 C +ATOM 737 O THR A 94 14.662 5.962 26.515 0.00 0.00 -0.274 OA +ATOM 738 CB THR A 94 14.279 7.151 29.525 0.00 0.00 +0.079 C +ATOM 739 OG1 THR A 94 15.393 6.242 29.602 0.00 0.00 -0.390 OA +ATOM 740 CG2 THR A 94 13.192 6.190 29.827 0.00 0.00 -0.037 C +ATOM 741 N ILE A 95 12.474 6.201 27.063 0.00 0.00 -0.302 N +ATOM 742 CA ILE A 95 11.977 5.262 26.040 0.00 0.00 +0.102 C +ATOM 743 C ILE A 95 12.284 5.835 24.648 0.00 0.00 +0.234 C +ATOM 744 O ILE A 95 12.678 5.108 23.749 0.00 0.00 -0.274 OA +ATOM 745 CB ILE A 95 10.451 5.101 26.110 0.00 0.00 -0.017 C +ATOM 746 CG1 ILE A 95 9.901 4.867 27.514 0.00 0.00 -0.051 C +ATOM 747 CG2 ILE A 95 9.941 4.043 25.116 0.00 0.00 -0.060 C +ATOM 748 CD1 ILE A 95 8.312 5.037 27.504 0.00 0.00 -0.065 C +ATOM 749 N ALA A 96 12.059 7.141 24.480 0.00 0.00 -0.303 N +ATOM 750 CA ALA A 96 12.097 7.755 23.159 0.00 0.00 +0.097 C +ATOM 751 C ALA A 96 13.505 7.666 22.583 0.00 0.00 +0.234 C +ATOM 752 O ALA A 96 13.673 7.653 21.362 0.00 0.00 -0.274 OA +ATOM 753 CB ALA A 96 11.602 9.225 23.194 0.00 0.00 -0.038 C +ATOM 754 N LYS A 97 14.507 7.579 23.457 0.00 0.00 -0.302 N +ATOM 755 CA LYS A 97 15.891 7.563 23.005 0.00 0.00 +0.099 C +ATOM 756 C LYS A 97 16.220 6.354 22.088 0.00 0.00 +0.234 C +ATOM 757 O LYS A 97 16.831 6.525 21.054 0.00 0.00 -0.274 OA +ATOM 758 CB LYS A 97 16.857 7.714 24.200 0.00 0.00 -0.026 C +ATOM 759 CG LYS A 97 18.345 7.905 23.819 0.00 0.00 -0.053 C +ATOM 760 CD LYS A 97 19.272 7.686 25.042 0.00 0.00 -0.069 C +ATOM 761 CE LYS A 97 20.763 7.806 24.667 0.00 0.00 -0.096 C +ATOM 762 NZ LYS A 97 21.607 8.008 25.890 0.00 0.00 +0.378 N +ATOM 763 N SER A 98 15.789 5.150 22.428 0.00 0.00 -0.301 N +ATOM 764 CA SER A 98 16.055 4.025 21.526 0.00 0.00 +0.123 C +ATOM 765 C SER A 98 15.215 4.001 20.212 0.00 0.00 +0.236 C +ATOM 766 O SER A 98 15.737 3.621 19.139 0.00 0.00 -0.274 OA +ATOM 767 CB SER A 98 15.982 2.688 22.265 0.00 0.00 +0.071 C +ATOM 768 OG SER A 98 14.665 2.361 22.677 0.00 0.00 -0.393 OA +ATOM 769 N GLY A 99 13.930 4.387 20.291 0.00 0.00 -0.305 N +ATOM 770 CA GLY A 99 13.086 4.516 19.115 0.00 0.00 +0.088 C +ATOM 771 C GLY A 99 13.655 5.532 18.157 0.00 0.00 +0.231 C +ATOM 772 O GLY A 99 13.541 5.396 16.942 0.00 0.00 -0.274 OA +ATOM 773 N THR A 100 14.249 6.581 18.712 0.00 0.00 -0.301 N +ATOM 774 CA THR A 100 14.944 7.617 17.922 0.00 0.00 +0.125 C +ATOM 775 C THR A 100 16.140 7.097 17.110 0.00 0.00 +0.236 C +ATOM 776 O THR A 100 16.217 7.347 15.900 0.00 0.00 -0.274 OA +ATOM 777 CB THR A 100 15.355 8.807 18.803 0.00 0.00 +0.079 C +ATOM 778 OG1 THR A 100 14.194 9.347 19.422 0.00 0.00 -0.390 OA +ATOM 779 CG2 THR A 100 15.826 9.929 17.943 0.00 0.00 -0.037 C +ATOM 780 N LYS A 101 17.048 6.386 17.780 0.00 0.00 -0.302 N +ATOM 781 CA LYS A 101 18.173 5.688 17.126 0.00 0.00 +0.099 C +ATOM 782 C LYS A 101 17.695 4.785 15.971 0.00 0.00 +0.234 C +ATOM 783 O LYS A 101 18.078 5.007 14.822 0.00 0.00 -0.274 OA +ATOM 784 CB LYS A 101 19.005 4.904 18.162 0.00 0.00 -0.026 C +ATOM 785 CG LYS A 101 20.367 4.281 17.674 0.00 0.00 -0.053 C +ATOM 786 CD LYS A 101 21.107 3.626 18.880 0.00 0.00 -0.069 C +ATOM 787 CE LYS A 101 22.558 3.176 18.577 0.00 0.00 -0.096 C +ATOM 788 NZ LYS A 101 22.664 1.832 17.909 0.00 0.00 +0.378 N +ATOM 789 N ALA A 102 16.865 3.782 16.282 0.00 0.00 -0.303 N +ATOM 790 CA ALA A 102 16.207 2.947 15.261 0.00 0.00 +0.097 C +ATOM 791 C ALA A 102 15.554 3.751 14.095 0.00 0.00 +0.234 C +ATOM 792 O ALA A 102 15.828 3.464 12.932 0.00 0.00 -0.274 OA +ATOM 793 CB ALA A 102 15.192 1.991 15.900 0.00 0.00 -0.038 C +ATOM 794 N PHE A 103 14.698 4.731 14.402 0.00 0.00 -0.302 N +ATOM 795 CA PHE A 103 14.102 5.585 13.366 0.00 0.00 +0.103 C +ATOM 796 C PHE A 103 15.195 6.217 12.500 0.00 0.00 +0.234 C +ATOM 797 O PHE A 103 15.163 6.151 11.279 0.00 0.00 -0.274 OA +ATOM 798 CB PHE A 103 13.221 6.692 13.989 0.00 0.00 -0.001 C +ATOM 799 CG PHE A 103 12.493 7.563 12.974 0.00 0.00 -0.045 A +ATOM 800 CD1 PHE A 103 11.793 7.000 11.889 0.00 0.00 -0.059 A +ATOM 801 CD2 PHE A 103 12.476 8.938 13.115 0.00 0.00 -0.059 A +ATOM 802 CE1 PHE A 103 11.073 7.799 10.968 0.00 0.00 -0.062 A +ATOM 803 CE2 PHE A 103 11.769 9.754 12.186 0.00 0.00 -0.062 A +ATOM 804 CZ PHE A 103 11.073 9.173 11.107 0.00 0.00 -0.062 A +ATOM 805 N MET A 104 16.183 6.823 13.145 0.00 0.00 -0.302 N +ATOM 806 CA MET A 104 17.225 7.512 12.401 0.00 0.00 +0.100 C +ATOM 807 C MET A 104 18.017 6.580 11.507 0.00 0.00 +0.234 C +ATOM 808 O MET A 104 18.239 6.888 10.339 0.00 0.00 -0.274 OA +ATOM 809 CB MET A 104 18.047 8.438 13.304 0.00 0.00 -0.017 C +ATOM 810 CG MET A 104 17.406 9.804 13.159 0.00 0.00 -0.004 C +ATOM 811 SD MET A 104 17.851 11.068 14.259 0.00 0.00 -0.164 S +ATOM 812 CE MET A 104 18.896 12.204 13.031 0.00 0.00 -0.018 C +ATOM 813 N GLU A 105 18.338 5.404 12.039 0.00 0.00 -0.302 N +ATOM 814 CA GLU A 105 18.941 4.316 11.259 0.00 0.00 +0.100 C +ATOM 815 C GLU A 105 18.115 3.858 10.068 0.00 0.00 +0.234 C +ATOM 816 O GLU A 105 18.674 3.618 8.994 0.00 0.00 -0.274 OA +ATOM 817 CB GLU A 105 19.237 3.104 12.146 0.00 0.00 -0.016 C +ATOM 818 CG GLU A 105 20.403 3.337 13.075 0.00 0.00 +0.051 C +ATOM 819 CD GLU A 105 20.806 2.092 13.835 0.00 0.00 +0.356 C +ATOM 820 OE1 GLU A 105 19.956 1.164 14.024 0.00 0.00 -0.246 OA +ATOM 821 OE2 GLU A 105 21.989 2.052 14.246 0.00 0.00 -0.246 OA +ATOM 822 N ALA A 106 16.806 3.683 10.268 0.00 0.00 -0.303 N +ATOM 823 CA ALA A 106 15.901 3.220 9.202 0.00 0.00 +0.097 C +ATOM 824 C ALA A 106 15.781 4.219 8.064 0.00 0.00 +0.234 C +ATOM 825 O ALA A 106 15.660 3.790 6.926 0.00 0.00 -0.274 OA +ATOM 826 CB ALA A 106 14.557 2.900 9.742 0.00 0.00 -0.038 C +ATOM 827 N LEU A 107 15.806 5.530 8.363 0.00 0.00 -0.302 N +ATOM 828 CA LEU A 107 15.781 6.593 7.332 0.00 0.00 +0.100 C +ATOM 829 C LEU A 107 16.982 6.557 6.366 0.00 0.00 +0.234 C +ATOM 830 O LEU A 107 16.827 6.812 5.159 0.00 0.00 -0.274 OA +ATOM 831 CB LEU A 107 15.645 7.979 7.938 0.00 0.00 -0.024 C +ATOM 832 CG LEU A 107 14.347 8.249 8.709 0.00 0.00 -0.045 C +ATOM 833 CD1 LEU A 107 14.496 9.519 9.463 0.00 0.00 -0.063 C +ATOM 834 CD2 LEU A 107 13.141 8.318 7.801 0.00 0.00 -0.063 C +ATOM 835 N GLN A 108 18.160 6.220 6.889 0.00 0.00 -0.302 N +ATOM 836 CA GLN A 108 19.288 5.803 6.058 0.00 0.00 +0.100 C +ATOM 837 C GLN A 108 19.227 4.287 5.850 0.00 0.00 +0.234 C +ATOM 838 O GLN A 108 19.704 3.496 6.666 0.00 0.00 -0.274 OA +ATOM 839 CB GLN A 108 20.591 6.207 6.709 0.00 0.00 -0.018 C +ATOM 840 CG GLN A 108 20.411 7.331 7.673 0.00 0.00 +0.026 C +ATOM 841 CD GLN A 108 21.740 7.846 8.175 0.00 0.00 +0.211 C +ATOM 842 OE1 GLN A 108 22.317 7.267 9.116 0.00 0.00 -0.276 OA +ATOM 843 NE2 GLN A 108 22.244 8.929 7.550 0.00 0.00 -0.329 N +ATOM 844 N ALA A 109 18.627 3.896 4.740 0.00 0.00 -0.303 N +ATOM 845 CA ALA A 109 18.224 2.536 4.426 0.00 0.00 +0.097 C +ATOM 846 C ALA A 109 16.955 2.832 3.655 0.00 0.00 +0.233 C +ATOM 847 O ALA A 109 16.317 1.947 3.100 0.00 0.00 -0.274 OA +ATOM 848 CB ALA A 109 17.941 1.676 5.696 0.00 0.00 -0.038 C +ATOM 849 N GLY A 110 16.615 4.122 3.625 0.00 0.00 -0.305 N +ATOM 850 CA GLY A 110 15.511 4.647 2.848 0.00 0.00 +0.088 C +ATOM 851 C GLY A 110 14.109 4.295 3.317 0.00 0.00 +0.231 C +ATOM 852 O GLY A 110 13.240 3.995 2.477 0.00 0.00 -0.274 OA +ATOM 853 N ALA A 111 13.883 4.281 4.637 0.00 0.00 -0.303 N +ATOM 854 CA ALA A 111 12.528 4.377 5.182 0.00 0.00 +0.097 C +ATOM 855 C ALA A 111 12.179 5.862 5.061 0.00 0.00 +0.234 C +ATOM 856 O ALA A 111 13.064 6.701 4.796 0.00 0.00 -0.274 OA +ATOM 857 CB ALA A 111 12.501 3.949 6.596 0.00 0.00 -0.038 C +ATOM 858 N ASP A 112 10.914 6.222 5.195 0.00 0.00 -0.302 N +ATOM 859 CA ASP A 112 10.629 7.660 5.095 0.00 0.00 +0.110 C +ATOM 860 C ASP A 112 9.960 8.154 6.380 0.00 0.00 +0.234 C +ATOM 861 O ASP A 112 9.566 7.351 7.244 0.00 0.00 -0.274 OA +ATOM 862 CB ASP A 112 9.804 7.990 3.839 0.00 0.00 +0.076 C +ATOM 863 CG ASP A 112 8.400 7.550 3.987 0.00 0.00 +0.358 C +ATOM 864 OD1 ASP A 112 8.200 6.324 3.978 0.00 0.00 -0.246 OA +ATOM 865 OD2 ASP A 112 7.455 8.309 4.241 0.00 0.00 -0.246 OA +ATOM 866 N ILE A 113 9.827 9.471 6.497 0.00 0.00 -0.302 N +ATOM 867 CA ILE A 113 9.325 10.073 7.728 0.00 0.00 +0.102 C +ATOM 868 C ILE A 113 7.961 9.525 8.136 0.00 0.00 +0.234 C +ATOM 869 O ILE A 113 7.681 9.445 9.335 0.00 0.00 -0.274 OA +ATOM 870 CB ILE A 113 9.385 11.642 7.682 0.00 0.00 -0.017 C +ATOM 871 CG1 ILE A 113 10.835 12.117 7.893 0.00 0.00 -0.051 C +ATOM 872 CG2 ILE A 113 8.434 12.311 8.730 0.00 0.00 -0.060 C +ATOM 873 CD1 ILE A 113 11.138 13.485 7.280 0.00 0.00 -0.065 C +ATOM 874 N SER A 114 7.138 9.097 7.163 0.00 0.00 -0.301 N +ATOM 875 CA SER A 114 5.765 8.633 7.485 0.00 0.00 +0.123 C +ATOM 876 C SER A 114 5.733 7.422 8.408 0.00 0.00 +0.236 C +ATOM 877 O SER A 114 4.713 7.157 9.023 0.00 0.00 -0.274 OA +ATOM 878 CB SER A 114 4.894 8.397 6.242 0.00 0.00 +0.071 C +ATOM 879 OG SER A 114 5.275 7.233 5.546 0.00 0.00 -0.393 OA +ATOM 880 N MET A 115 6.878 6.736 8.533 0.00 0.00 -0.302 N +ATOM 881 CA MET A 115 7.027 5.523 9.334 0.00 0.00 +0.100 C +ATOM 882 C MET A 115 7.434 5.740 10.801 0.00 0.00 +0.234 C +ATOM 883 O MET A 115 7.577 4.779 11.583 0.00 0.00 -0.274 OA +ATOM 884 CB MET A 115 7.989 4.565 8.616 0.00 0.00 -0.017 C +ATOM 885 CG MET A 115 7.387 4.013 7.315 0.00 0.00 -0.004 C +ATOM 886 SD MET A 115 8.637 3.523 6.122 0.00 0.00 -0.164 S +ATOM 887 CE MET A 115 9.209 2.026 6.921 0.00 0.00 -0.018 C +ATOM 888 N ILE A 116 7.584 7.012 11.170 0.00 0.00 -0.302 N +ATOM 889 CA ILE A 116 7.971 7.433 12.535 0.00 0.00 +0.102 C +ATOM 890 C ILE A 116 7.225 6.710 13.655 0.00 0.00 +0.234 C +ATOM 891 O ILE A 116 7.817 6.403 14.697 0.00 0.00 -0.274 OA +ATOM 892 CB ILE A 116 7.853 9.011 12.653 0.00 0.00 -0.017 C +ATOM 893 CG1 ILE A 116 8.514 9.535 13.919 0.00 0.00 -0.051 C +ATOM 894 CG2 ILE A 116 6.411 9.439 12.469 0.00 0.00 -0.060 C +ATOM 895 CD1 ILE A 116 8.514 11.148 14.089 0.00 0.00 -0.065 C +ATOM 896 N GLY A 117 5.940 6.411 13.397 0.00 0.00 -0.305 N +ATOM 897 CA GLY A 117 5.029 5.773 14.338 0.00 0.00 +0.088 C +ATOM 898 C GLY A 117 5.444 4.381 14.811 0.00 0.00 +0.231 C +ATOM 899 O GLY A 117 5.184 4.004 15.981 0.00 0.00 -0.274 OA +ATOM 900 N GLN A 118 6.065 3.614 13.906 0.00 0.00 -0.303 N +ATOM 901 CA GLN A 118 6.602 2.274 14.225 0.00 0.00 +0.100 C +ATOM 902 C GLN A 118 7.788 2.307 15.168 0.00 0.00 +0.234 C +ATOM 903 O GLN A 118 8.282 1.272 15.568 0.00 0.00 -0.274 OA +ATOM 904 CB GLN A 118 7.036 1.557 12.956 0.00 0.00 -0.018 C +ATOM 905 CG GLN A 118 5.839 1.301 12.015 0.00 0.00 +0.026 C +ATOM 906 CD GLN A 118 6.249 0.726 10.681 0.00 0.00 +0.211 C +ATOM 907 OE1 GLN A 118 6.698 -0.427 10.612 0.00 0.00 -0.276 OA +ATOM 908 NE2 GLN A 118 6.088 1.519 9.608 0.00 0.00 -0.329 N +ATOM 909 N PHE A 119 8.258 3.502 15.493 0.00 0.00 -0.302 N +ATOM 910 CA PHE A 119 9.438 3.643 16.309 0.00 0.00 +0.103 C +ATOM 911 C PHE A 119 9.119 4.326 17.657 0.00 0.00 +0.234 C +ATOM 912 O PHE A 119 10.035 4.700 18.414 0.00 0.00 -0.274 OA +ATOM 913 CB PHE A 119 10.524 4.381 15.516 0.00 0.00 -0.001 C +ATOM 914 CG PHE A 119 10.922 3.696 14.193 0.00 0.00 -0.045 A +ATOM 915 CD1 PHE A 119 11.938 2.718 14.162 0.00 0.00 -0.059 A +ATOM 916 CD2 PHE A 119 10.302 4.048 12.986 0.00 0.00 -0.059 A +ATOM 917 CE1 PHE A 119 12.307 2.108 12.952 0.00 0.00 -0.062 A +ATOM 918 CE2 PHE A 119 10.650 3.430 11.778 0.00 0.00 -0.062 A +ATOM 919 CZ PHE A 119 11.648 2.467 11.765 0.00 0.00 -0.062 A +ATOM 920 N GLY A 120 7.813 4.465 17.954 0.00 0.00 -0.305 N +ATOM 921 CA GLY A 120 7.329 5.006 19.231 0.00 0.00 +0.088 C +ATOM 922 C GLY A 120 7.591 6.497 19.459 0.00 0.00 +0.231 C +ATOM 923 O GLY A 120 7.398 7.044 20.561 0.00 0.00 -0.274 OA +ATOM 924 N VAL A 121 8.024 7.180 18.410 0.00 0.00 -0.302 N +ATOM 925 CA VAL A 121 8.331 8.608 18.506 0.00 0.00 +0.102 C +ATOM 926 C VAL A 121 7.416 9.483 17.592 0.00 0.00 +0.234 C +ATOM 927 O VAL A 121 7.806 10.578 17.177 0.00 0.00 -0.274 OA +ATOM 928 CB VAL A 121 9.837 8.844 18.221 0.00 0.00 -0.020 C +ATOM 929 CG1 VAL A 121 10.664 8.339 19.383 0.00 0.00 -0.061 C +ATOM 930 CG2 VAL A 121 10.270 8.158 16.933 0.00 0.00 -0.061 C +ATOM 931 N GLY A 122 6.217 8.979 17.268 0.00 0.00 -0.305 N +ATOM 932 CA GLY A 122 5.338 9.649 16.355 0.00 0.00 +0.088 C +ATOM 933 C GLY A 122 4.870 10.999 16.854 0.00 0.00 +0.231 C +ATOM 934 O GLY A 122 4.488 11.812 16.050 0.00 0.00 -0.274 OA +ATOM 935 N PHE A 123 4.881 11.233 18.164 0.00 0.00 -0.302 N +ATOM 936 CA PHE A 123 4.594 12.553 18.727 0.00 0.00 +0.103 C +ATOM 937 C PHE A 123 5.379 13.679 18.067 0.00 0.00 +0.234 C +ATOM 938 O PHE A 123 4.839 14.748 17.822 0.00 0.00 -0.274 OA +ATOM 939 CB PHE A 123 4.805 12.603 20.262 0.00 0.00 -0.001 C +ATOM 940 CG PHE A 123 4.730 14.010 20.833 0.00 0.00 -0.045 A +ATOM 941 CD1 PHE A 123 3.473 14.667 20.982 0.00 0.00 -0.059 A +ATOM 942 CD2 PHE A 123 5.899 14.705 21.159 0.00 0.00 -0.059 A +ATOM 943 CE1 PHE A 123 3.386 15.978 21.463 0.00 0.00 -0.062 A +ATOM 944 CE2 PHE A 123 5.823 16.040 21.651 0.00 0.00 -0.062 A +ATOM 945 CZ PHE A 123 4.564 16.672 21.797 0.00 0.00 -0.062 A +ATOM 946 N TYR A 124 6.652 13.461 17.768 0.00 0.00 -0.302 N +ATOM 947 CA TYR A 124 7.449 14.544 17.182 0.00 0.00 +0.103 C +ATOM 948 C TYR A 124 7.086 14.910 15.726 0.00 0.00 +0.234 C +ATOM 949 O TYR A 124 7.455 15.996 15.224 0.00 0.00 -0.274 OA +ATOM 950 CB TYR A 124 8.917 14.253 17.362 0.00 0.00 -0.001 C +ATOM 951 CG TYR A 124 9.323 14.169 18.835 0.00 0.00 -0.045 A +ATOM 952 CD1 TYR A 124 9.474 15.342 19.588 0.00 0.00 -0.055 A +ATOM 953 CD2 TYR A 124 9.546 12.923 19.478 0.00 0.00 -0.055 A +ATOM 954 CE1 TYR A 124 9.826 15.293 20.955 0.00 0.00 -0.020 A +ATOM 955 CE2 TYR A 124 9.897 12.867 20.832 0.00 0.00 -0.020 A +ATOM 956 CZ TYR A 124 10.052 14.061 21.555 0.00 0.00 +0.117 A +ATOM 957 OH TYR A 124 10.408 14.067 22.882 0.00 0.00 -0.507 OA +ATOM 958 N SER A 125 6.310 14.050 15.064 0.00 0.00 -0.301 N +ATOM 959 CA SER A 125 5.746 14.402 13.754 0.00 0.00 +0.123 C +ATOM 960 C SER A 125 4.885 15.658 13.824 0.00 0.00 +0.236 C +ATOM 961 O SER A 125 4.613 16.282 12.795 0.00 0.00 -0.274 OA +ATOM 962 CB SER A 125 4.901 13.256 13.184 0.00 0.00 +0.071 C +ATOM 963 OG SER A 125 3.707 13.109 13.915 0.00 0.00 -0.393 OA +ATOM 964 N ALA A 126 4.461 16.024 15.047 0.00 0.00 -0.303 N +ATOM 965 CA ALA A 126 3.787 17.300 15.294 0.00 0.00 +0.097 C +ATOM 966 C ALA A 126 4.602 18.478 14.777 0.00 0.00 +0.234 C +ATOM 967 O ALA A 126 4.014 19.461 14.322 0.00 0.00 -0.274 OA +ATOM 968 CB ALA A 126 3.453 17.489 16.787 0.00 0.00 -0.038 C +ATOM 969 N TYR A 127 5.935 18.362 14.791 0.00 0.00 -0.302 N +ATOM 970 CA TYR A 127 6.815 19.449 14.340 0.00 0.00 +0.103 C +ATOM 971 C TYR A 127 6.927 19.618 12.810 0.00 0.00 +0.234 C +ATOM 972 O TYR A 127 7.618 20.534 12.303 0.00 0.00 -0.274 OA +ATOM 973 CB TYR A 127 8.215 19.371 15.043 0.00 0.00 -0.001 C +ATOM 974 CG TYR A 127 8.073 19.755 16.481 0.00 0.00 -0.045 A +ATOM 975 CD1 TYR A 127 8.052 21.118 16.853 0.00 0.00 -0.055 A +ATOM 976 CD2 TYR A 127 7.795 18.785 17.458 0.00 0.00 -0.055 A +ATOM 977 CE1 TYR A 127 7.866 21.493 18.184 0.00 0.00 -0.020 A +ATOM 978 CE2 TYR A 127 7.579 19.147 18.773 0.00 0.00 -0.020 A +ATOM 979 CZ TYR A 127 7.609 20.503 19.123 0.00 0.00 +0.117 A +ATOM 980 OH TYR A 127 7.374 20.882 20.429 0.00 0.00 -0.507 OA +ATOM 981 N LEU A 128 6.263 18.723 12.085 0.00 0.00 -0.302 N +ATOM 982 CA LEU A 128 6.073 18.895 10.639 0.00 0.00 +0.100 C +ATOM 983 C LEU A 128 5.178 20.103 10.353 0.00 0.00 +0.234 C +ATOM 984 O LEU A 128 5.355 20.811 9.344 0.00 0.00 -0.274 OA +ATOM 985 CB LEU A 128 5.476 17.630 10.015 0.00 0.00 -0.024 C +ATOM 986 CG LEU A 128 6.259 16.319 10.044 0.00 0.00 -0.045 C +ATOM 987 CD1 LEU A 128 5.314 15.213 9.658 0.00 0.00 -0.063 C +ATOM 988 CD2 LEU A 128 7.510 16.338 9.077 0.00 0.00 -0.063 C +ATOM 989 N VAL A 129 4.196 20.320 11.228 0.00 0.00 -0.302 N +ATOM 990 CA VAL A 129 3.178 21.348 10.993 0.00 0.00 +0.102 C +ATOM 991 C VAL A 129 3.108 22.476 12.045 0.00 0.00 +0.234 C +ATOM 992 O VAL A 129 2.566 23.543 11.739 0.00 0.00 -0.274 OA +ATOM 993 CB VAL A 129 1.757 20.741 10.780 0.00 0.00 -0.020 C +ATOM 994 CG1 VAL A 129 1.706 19.750 9.558 0.00 0.00 -0.061 C +ATOM 995 CG2 VAL A 129 1.233 20.104 12.041 0.00 0.00 -0.061 C +ATOM 996 N ALA A 130 3.628 22.227 13.263 0.00 0.00 -0.303 N +ATOM 997 CA ALA A 130 3.543 23.142 14.412 0.00 0.00 +0.097 C +ATOM 998 C ALA A 130 4.838 23.854 14.661 0.00 0.00 +0.234 C +ATOM 999 O ALA A 130 5.875 23.204 14.687 0.00 0.00 -0.274 OA +ATOM 1000 CB ALA A 130 3.158 22.374 15.670 0.00 0.00 -0.038 C +ATOM 1001 N GLU A 131 4.803 25.184 14.843 0.00 0.00 -0.302 N +ATOM 1002 CA GLU A 131 6.025 25.925 15.223 0.00 0.00 +0.100 C +ATOM 1003 C GLU A 131 6.304 25.817 16.731 0.00 0.00 +0.234 C +ATOM 1004 O GLU A 131 7.453 25.985 17.164 0.00 0.00 -0.274 OA +ATOM 1005 CB GLU A 131 6.026 27.383 14.752 0.00 0.00 -0.016 C +ATOM 1006 CG GLU A 131 5.213 28.310 15.648 0.00 0.00 +0.051 C +ATOM 1007 CD GLU A 131 4.850 29.660 15.016 0.00 0.00 +0.356 C +ATOM 1008 OE1 GLU A 131 5.481 30.059 14.000 0.00 0.00 -0.246 OA +ATOM 1009 OE2 GLU A 131 3.925 30.351 15.551 0.00 0.00 -0.246 OA +ATOM 1010 N LYS A 132 5.243 25.500 17.497 0.00 0.00 -0.302 N +ATOM 1011 CA LYS A 132 5.285 25.273 18.942 0.00 0.00 +0.099 C +ATOM 1012 C LYS A 132 4.155 24.281 19.271 0.00 0.00 +0.234 C +ATOM 1013 O LYS A 132 3.045 24.411 18.740 0.00 0.00 -0.274 OA +ATOM 1014 CB LYS A 132 5.052 26.592 19.717 0.00 0.00 -0.026 C +ATOM 1015 CG LYS A 132 5.038 26.435 21.261 0.00 0.00 -0.053 C +ATOM 1016 CD LYS A 132 5.052 27.779 21.976 0.00 0.00 -0.069 C +ATOM 1017 CE LYS A 132 3.761 28.485 21.703 0.00 0.00 -0.096 C +ATOM 1018 NZ LYS A 132 3.766 29.823 22.284 0.00 0.00 +0.378 N +ATOM 1019 N VAL A 133 4.439 23.308 20.144 0.00 0.00 -0.302 N +ATOM 1020 CA VAL A 133 3.432 22.365 20.641 0.00 0.00 +0.102 C +ATOM 1021 C VAL A 133 3.339 22.581 22.143 0.00 0.00 +0.234 C +ATOM 1022 O VAL A 133 4.378 22.613 22.820 0.00 0.00 -0.274 OA +ATOM 1023 CB VAL A 133 3.810 20.872 20.309 0.00 0.00 -0.020 C +ATOM 1024 CG1 VAL A 133 2.791 19.879 20.910 0.00 0.00 -0.061 C +ATOM 1025 CG2 VAL A 133 3.973 20.681 18.774 0.00 0.00 -0.061 C +ATOM 1026 N THR A 134 2.099 22.722 22.636 0.00 0.00 -0.300 N +ATOM 1027 CA THR A 134 1.773 22.844 24.040 0.00 0.00 +0.125 C +ATOM 1028 C THR A 134 0.978 21.622 24.508 0.00 0.00 +0.236 C +ATOM 1029 O THR A 134 -0.039 21.272 23.921 0.00 0.00 -0.274 OA +ATOM 1030 CB THR A 134 0.965 24.146 24.284 0.00 0.00 +0.079 C +ATOM 1031 OG1 THR A 134 1.617 25.279 23.650 0.00 0.00 -0.390 OA +ATOM 1032 CG2 THR A 134 0.928 24.495 25.829 0.00 0.00 -0.037 C +ATOM 1033 N VAL A 135 1.440 20.937 25.542 0.00 0.00 -0.302 N +ATOM 1034 CA VAL A 135 0.731 19.718 25.939 0.00 0.00 +0.102 C +ATOM 1035 C VAL A 135 0.149 19.927 27.317 0.00 0.00 +0.234 C +ATOM 1036 O VAL A 135 0.924 20.084 28.265 0.00 0.00 -0.274 OA +ATOM 1037 CB VAL A 135 1.640 18.435 25.933 0.00 0.00 -0.020 C +ATOM 1038 CG1 VAL A 135 0.847 17.227 26.458 0.00 0.00 -0.061 C +ATOM 1039 CG2 VAL A 135 2.163 18.153 24.511 0.00 0.00 -0.061 C +ATOM 1040 N ILE A 136 -1.192 19.932 27.436 0.00 0.00 -0.302 N +ATOM 1041 CA ILE A 136 -1.847 20.009 28.760 0.00 0.00 +0.102 C +ATOM 1042 C ILE A 136 -2.301 18.610 29.187 0.00 0.00 +0.234 C +ATOM 1043 O ILE A 136 -2.966 17.891 28.422 0.00 0.00 -0.274 OA +ATOM 1044 CB ILE A 136 -3.045 21.024 28.778 0.00 0.00 -0.017 C +ATOM 1045 CG1 ILE A 136 -2.748 22.280 27.937 0.00 0.00 -0.051 C +ATOM 1046 CG2 ILE A 136 -3.467 21.394 30.249 0.00 0.00 -0.060 C +ATOM 1047 CD1 ILE A 136 -1.923 23.263 28.606 0.00 0.00 -0.065 C +ATOM 1048 N THR A 137 -1.931 18.183 30.389 0.00 0.00 -0.300 N +ATOM 1049 CA THR A 137 -2.210 16.793 30.726 0.00 0.00 +0.125 C +ATOM 1050 C THR A 137 -2.483 16.599 32.188 0.00 0.00 +0.236 C +ATOM 1051 O THR A 137 -1.881 17.272 33.031 0.00 0.00 -0.274 OA +ATOM 1052 CB THR A 137 -1.082 15.826 30.195 0.00 0.00 +0.079 C +ATOM 1053 OG1 THR A 137 -1.489 14.469 30.374 0.00 0.00 -0.390 OA +ATOM 1054 CG2 THR A 137 0.243 15.945 31.036 0.00 0.00 -0.037 C +ATOM 1055 N LYS A 138 -3.394 15.678 32.477 0.00 0.00 -0.302 N +ATOM 1056 CA LYS A 138 -3.778 15.347 33.869 0.00 0.00 +0.099 C +ATOM 1057 C LYS A 138 -3.880 13.834 34.047 0.00 0.00 +0.234 C +ATOM 1058 O LYS A 138 -4.732 13.194 33.440 0.00 0.00 -0.274 OA +ATOM 1059 CB LYS A 138 -5.089 16.044 34.263 0.00 0.00 -0.026 C +ATOM 1060 CG LYS A 138 -5.673 15.725 35.693 0.00 0.00 -0.053 C +ATOM 1061 CD LYS A 138 -4.956 16.412 36.840 0.00 0.00 -0.069 C +ATOM 1062 CE LYS A 138 -5.591 16.089 38.200 0.00 0.00 -0.096 C +ATOM 1063 NZ LYS A 138 -5.356 14.633 38.620 0.00 0.00 +0.378 N +ATOM 1064 N HIS A 139 -2.976 13.270 34.853 0.00 0.00 -0.302 N +ATOM 1065 CA HIS A 139 -3.020 11.879 35.267 0.00 0.00 +0.105 C +ATOM 1066 C HIS A 139 -3.676 11.799 36.652 0.00 0.00 +0.234 C +ATOM 1067 O HIS A 139 -3.492 12.691 37.486 0.00 0.00 -0.274 OA +ATOM 1068 CB HIS A 139 -1.596 11.341 35.297 0.00 0.00 +0.016 C +ATOM 1069 CG HIS A 139 -1.495 9.846 35.350 0.00 0.00 +0.038 A +ATOM 1070 ND1 HIS A 139 -1.798 9.117 36.482 0.00 0.00 -0.348 N +ATOM 1071 CD2 HIS A 139 -1.058 8.949 34.433 0.00 0.00 +0.048 A +ATOM 1072 CE1 HIS A 139 -1.594 7.833 36.249 0.00 0.00 +0.094 A +ATOM 1073 NE2 HIS A 139 -1.144 7.706 35.013 0.00 0.00 -0.244 N +ATOM 1074 N ASN A 140 -4.473 10.760 36.880 0.00 0.00 -0.302 N +ATOM 1075 CA ASN A 140 -5.048 10.469 38.195 0.00 0.00 +0.108 C +ATOM 1076 C ASN A 140 -4.104 10.623 39.418 0.00 0.00 +0.234 C +ATOM 1077 O ASN A 140 -4.519 11.110 40.482 0.00 0.00 -0.274 OA +ATOM 1078 CB ASN A 140 -5.607 9.043 38.223 0.00 0.00 +0.051 C +ATOM 1079 CG ASN A 140 -6.996 8.917 37.616 0.00 0.00 +0.213 C +ATOM 1080 OD1 ASN A 140 -7.743 9.903 37.372 0.00 0.00 -0.276 OA +ATOM 1081 ND2 ASN A 140 -7.367 7.680 37.395 0.00 0.00 -0.329 N +ATOM 1082 N ASP A 141 -2.858 10.195 39.275 0.00 0.00 -0.302 N +ATOM 1083 CA ASP A 141 -1.970 10.167 40.433 0.00 0.00 +0.110 C +ATOM 1084 C ASP A 141 -1.267 11.507 40.743 0.00 0.00 +0.234 C +ATOM 1085 O ASP A 141 -0.537 11.626 41.751 0.00 0.00 -0.274 OA +ATOM 1086 CB ASP A 141 -0.934 9.043 40.265 0.00 0.00 +0.076 C +ATOM 1087 CG ASP A 141 -1.550 7.634 40.450 0.00 0.00 +0.358 C +ATOM 1088 OD1 ASP A 141 -2.629 7.495 41.107 0.00 0.00 -0.246 OA +ATOM 1089 OD2 ASP A 141 -1.007 6.604 39.987 0.00 0.00 -0.246 OA +ATOM 1090 N ASP A 142 -1.513 12.511 39.900 0.00 0.00 -0.302 N +ATOM 1091 CA ASP A 142 -0.663 13.684 39.818 0.00 0.00 +0.110 C +ATOM 1092 C ASP A 142 -1.474 14.990 39.607 0.00 0.00 +0.234 C +ATOM 1093 O ASP A 142 -2.714 14.972 39.569 0.00 0.00 -0.274 OA +ATOM 1094 CB ASP A 142 0.364 13.448 38.708 0.00 0.00 +0.076 C +ATOM 1095 CG ASP A 142 1.718 14.059 39.012 0.00 0.00 +0.358 C +ATOM 1096 OD1 ASP A 142 1.781 15.107 39.700 0.00 0.00 -0.246 OA +ATOM 1097 OD2 ASP A 142 2.794 13.583 38.572 0.00 0.00 -0.246 OA +ATOM 1098 N GLU A 143 -0.773 16.117 39.522 0.00 0.00 -0.302 N +ATOM 1099 CA GLU A 143 -1.361 17.426 39.241 0.00 0.00 +0.100 C +ATOM 1100 C GLU A 143 -1.529 17.616 37.737 0.00 0.00 +0.234 C +ATOM 1101 O GLU A 143 -1.024 16.811 36.952 0.00 0.00 -0.274 OA +ATOM 1102 CB GLU A 143 -0.429 18.527 39.784 0.00 0.00 -0.016 C +ATOM 1103 CG GLU A 143 -0.317 18.614 41.324 0.00 0.00 +0.051 C +ATOM 1104 CD GLU A 143 -1.690 18.730 41.982 0.00 0.00 +0.356 C +ATOM 1105 OE1 GLU A 143 -2.049 17.884 42.868 0.00 0.00 -0.246 OA +ATOM 1106 OE2 GLU A 143 -2.440 19.673 41.584 0.00 0.00 -0.246 OA +ATOM 1107 N GLN A 144 -2.228 18.673 37.326 0.00 0.00 -0.302 N +ATOM 1108 CA GLN A 144 -2.298 19.049 35.921 0.00 0.00 +0.100 C +ATOM 1109 C GLN A 144 -1.052 19.847 35.566 0.00 0.00 +0.234 C +ATOM 1110 O GLN A 144 -0.660 20.746 36.321 0.00 0.00 -0.274 OA +ATOM 1111 CB GLN A 144 -3.563 19.835 35.636 0.00 0.00 -0.018 C +ATOM 1112 CG GLN A 144 -3.860 20.146 34.190 0.00 0.00 +0.026 C +ATOM 1113 CD GLN A 144 -5.304 20.600 33.983 0.00 0.00 +0.211 C +ATOM 1114 OE1 GLN A 144 -6.210 19.893 34.388 0.00 0.00 -0.276 OA +ATOM 1115 NE2 GLN A 144 -5.515 21.745 33.331 0.00 0.00 -0.329 N +ATOM 1116 N TYR A 145 -0.444 19.524 34.416 0.00 0.00 -0.302 N +ATOM 1117 CA TYR A 145 0.772 20.188 33.910 0.00 0.00 +0.103 C +ATOM 1118 C TYR A 145 0.646 20.654 32.488 0.00 0.00 +0.234 C +ATOM 1119 O TYR A 145 -0.138 20.117 31.702 0.00 0.00 -0.274 OA +ATOM 1120 CB TYR A 145 1.993 19.260 33.931 0.00 0.00 -0.001 C +ATOM 1121 CG TYR A 145 2.355 18.770 35.320 0.00 0.00 -0.045 A +ATOM 1122 CD1 TYR A 145 3.114 19.569 36.213 0.00 0.00 -0.055 A +ATOM 1123 CD2 TYR A 145 1.891 17.529 35.755 0.00 0.00 -0.055 A +ATOM 1124 CE1 TYR A 145 3.416 19.102 37.503 0.00 0.00 -0.020 A +ATOM 1125 CE2 TYR A 145 2.183 17.068 36.979 0.00 0.00 -0.020 A +ATOM 1126 CZ TYR A 145 2.921 17.824 37.858 0.00 0.00 +0.117 A +ATOM 1127 OH TYR A 145 3.147 17.239 39.078 0.00 0.00 -0.507 OA +ATOM 1128 N ALA A 146 1.451 21.668 32.188 0.00 0.00 -0.303 N +ATOM 1129 CA ALA A 146 1.672 22.151 30.836 0.00 0.00 +0.097 C +ATOM 1130 C ALA A 146 3.150 21.969 30.513 0.00 0.00 +0.234 C +ATOM 1131 O ALA A 146 4.014 22.499 31.231 0.00 0.00 -0.274 OA +ATOM 1132 CB ALA A 146 1.247 23.632 30.695 0.00 0.00 -0.038 C +ATOM 1133 N TRP A 147 3.377 21.160 29.471 0.00 0.00 -0.302 N +ATOM 1134 CA TRP A 147 4.632 21.017 28.738 0.00 0.00 +0.103 C +ATOM 1135 C TRP A 147 4.552 21.871 27.460 0.00 0.00 +0.234 C +ATOM 1136 O TRP A 147 3.505 21.940 26.814 0.00 0.00 -0.274 OA +ATOM 1137 CB TRP A 147 4.824 19.537 28.375 0.00 0.00 +0.001 C +ATOM 1138 CG TRP A 147 6.008 19.134 27.536 0.00 0.00 -0.020 A +ATOM 1139 CD1 TRP A 147 7.121 18.505 27.971 0.00 0.00 +0.006 A +ATOM 1140 CD2 TRP A 147 6.147 19.241 26.093 0.00 0.00 +0.003 A +ATOM 1141 NE1 TRP A 147 7.972 18.233 26.915 0.00 0.00 -0.360 N +ATOM 1142 CE2 TRP A 147 7.409 18.680 25.751 0.00 0.00 +0.047 A +ATOM 1143 CE3 TRP A 147 5.341 19.779 25.054 0.00 0.00 -0.052 A +ATOM 1144 CZ2 TRP A 147 7.884 18.614 24.422 0.00 0.00 -0.038 A +ATOM 1145 CZ3 TRP A 147 5.824 19.711 23.730 0.00 0.00 -0.061 A +ATOM 1146 CH2 TRP A 147 7.084 19.134 23.436 0.00 0.00 -0.060 A +ATOM 1147 N GLU A 148 5.640 22.534 27.097 0.00 0.00 -0.302 N +ATOM 1148 CA GLU A 148 5.660 23.285 25.837 0.00 0.00 +0.100 C +ATOM 1149 C GLU A 148 7.089 23.562 25.507 0.00 0.00 +0.234 C +ATOM 1150 O GLU A 148 7.888 23.714 26.395 0.00 0.00 -0.274 OA +ATOM 1151 CB GLU A 148 4.790 24.538 25.947 0.00 0.00 -0.016 C +ATOM 1152 CG GLU A 148 5.161 25.638 24.967 0.00 0.00 +0.051 C +ATOM 1153 CD GLU A 148 4.258 26.850 25.083 0.00 0.00 +0.356 C +ATOM 1154 OE1 GLU A 148 4.650 27.819 25.764 0.00 0.00 -0.246 OA +ATOM 1155 OE2 GLU A 148 3.159 26.830 24.491 0.00 0.00 -0.246 OA +ATOM 1156 N SER A 149 7.137 23.165 23.955 0.00 0.00 -0.301 N +ATOM 1157 CA SER A 149 8.406 23.292 23.261 0.00 0.00 +0.123 C +ATOM 1158 C SER A 149 8.265 23.828 21.806 0.00 0.00 +0.236 C +ATOM 1159 O SER A 149 7.358 23.439 21.042 0.00 0.00 -0.274 OA +ATOM 1160 CB SER A 149 9.189 21.964 23.258 0.00 0.00 +0.071 C +ATOM 1161 OG SER A 149 10.411 22.171 22.549 0.00 0.00 -0.393 OA +ATOM 1162 N SER A 150 9.174 24.740 21.459 0.00 0.00 -0.300 N +ATOM 1163 CA SER A 150 9.322 25.250 20.121 0.00 0.00 +0.123 C +ATOM 1164 C SER A 150 10.542 24.634 19.453 0.00 0.00 +0.236 C +ATOM 1165 O SER A 150 11.108 25.227 18.551 0.00 0.00 -0.274 OA +ATOM 1166 CB SER A 150 9.474 26.784 20.137 0.00 0.00 +0.071 C +ATOM 1167 OG SER A 150 8.291 27.410 20.578 0.00 0.00 -0.393 OA +ATOM 1168 N ALA A 151 10.886 23.415 19.858 0.00 0.00 -0.303 N +ATOM 1169 CA ALA A 151 12.181 22.801 19.596 0.00 0.00 +0.097 C +ATOM 1170 C ALA A 151 13.351 23.754 20.051 0.00 0.00 +0.233 C +ATOM 1171 O ALA A 151 13.261 24.393 21.119 0.00 0.00 -0.274 OA +ATOM 1172 CB ALA A 151 12.281 22.382 18.138 0.00 0.00 -0.038 C +ATOM 1173 N GLY A 152 14.393 23.879 19.246 0.00 0.00 -0.305 N +ATOM 1174 CA GLY A 152 15.573 24.649 19.628 0.00 0.00 +0.088 C +ATOM 1175 C GLY A 152 16.348 24.073 20.818 0.00 0.00 +0.231 C +ATOM 1176 O GLY A 152 17.202 24.758 21.420 0.00 0.00 -0.274 OA +ATOM 1177 N GLY A 153 16.023 22.831 21.164 0.00 0.00 -0.305 N +ATOM 1178 CA GLY A 153 16.782 22.051 22.118 0.00 0.00 +0.088 C +ATOM 1179 C GLY A 153 16.303 22.082 23.546 0.00 0.00 +0.231 C +ATOM 1180 O GLY A 153 16.919 21.435 24.395 0.00 0.00 -0.274 OA +ATOM 1181 N SER A 154 15.237 22.852 23.810 0.00 0.00 -0.301 N +ATOM 1182 CA SER A 154 14.651 22.960 25.146 0.00 0.00 +0.123 C +ATOM 1183 C SER A 154 13.151 22.783 25.180 0.00 0.00 +0.236 C +ATOM 1184 O SER A 154 12.438 22.965 24.150 0.00 0.00 -0.274 OA +ATOM 1185 CB SER A 154 15.005 24.283 25.836 0.00 0.00 +0.071 C +ATOM 1186 OG SER A 154 14.353 25.376 25.217 0.00 0.00 -0.393 OA +ATOM 1187 N PHE A 155 12.693 22.448 26.394 0.00 0.00 -0.302 N +ATOM 1188 CA PHE A 155 11.288 22.362 26.702 0.00 0.00 +0.103 C +ATOM 1189 C PHE A 155 10.985 22.915 28.102 0.00 0.00 +0.234 C +ATOM 1190 O PHE A 155 11.880 22.943 28.982 0.00 0.00 -0.274 OA +ATOM 1191 CB PHE A 155 10.731 20.900 26.472 0.00 0.00 -0.001 C +ATOM 1192 CG PHE A 155 11.220 19.877 27.454 0.00 0.00 -0.045 A +ATOM 1193 CD1 PHE A 155 10.496 19.617 28.617 0.00 0.00 -0.059 A +ATOM 1194 CD2 PHE A 155 12.387 19.107 27.197 0.00 0.00 -0.059 A +ATOM 1195 CE1 PHE A 155 10.952 18.594 29.524 0.00 0.00 -0.062 A +ATOM 1196 CE2 PHE A 155 12.833 18.086 28.115 0.00 0.00 -0.062 A +ATOM 1197 CZ PHE A 155 12.116 17.841 29.257 0.00 0.00 -0.062 A +ATOM 1198 N THR A 156 9.745 23.361 28.310 0.00 0.00 -0.300 N +ATOM 1199 CA THR A 156 9.329 23.774 29.645 0.00 0.00 +0.125 C +ATOM 1200 C THR A 156 8.232 22.894 30.210 0.00 0.00 +0.236 C +ATOM 1201 O THR A 156 7.419 22.315 29.470 0.00 0.00 -0.274 OA +ATOM 1202 CB THR A 156 8.839 25.206 29.657 0.00 0.00 +0.079 C +ATOM 1203 OG1 THR A 156 7.661 25.327 28.824 0.00 0.00 -0.390 OA +ATOM 1204 CG2 THR A 156 9.908 26.194 29.049 0.00 0.00 -0.037 C +ATOM 1205 N VAL A 157 8.206 22.828 31.540 0.00 0.00 -0.302 N +ATOM 1206 CA VAL A 157 7.108 22.253 32.321 0.00 0.00 +0.102 C +ATOM 1207 C VAL A 157 6.724 23.222 33.485 0.00 0.00 +0.234 C +ATOM 1208 O VAL A 157 7.596 23.750 34.183 0.00 0.00 -0.274 OA +ATOM 1209 CB VAL A 157 7.529 20.864 32.925 0.00 0.00 -0.020 C +ATOM 1210 CG1 VAL A 157 6.460 20.343 33.886 0.00 0.00 -0.061 C +ATOM 1211 CG2 VAL A 157 7.852 19.835 31.806 0.00 0.00 -0.061 C +ATOM 1212 N ARG A 158 5.428 23.464 33.656 0.00 0.00 -0.302 N +ATOM 1213 CA ARG A 158 4.898 24.164 34.823 0.00 0.00 +0.099 C +ATOM 1214 C ARG A 158 3.619 23.436 35.240 0.00 0.00 +0.234 C +ATOM 1215 O ARG A 158 2.955 22.766 34.409 0.00 0.00 -0.274 OA +ATOM 1216 CB ARG A 158 4.576 25.617 34.482 0.00 0.00 -0.024 C +ATOM 1217 CG ARG A 158 3.473 25.750 33.419 0.00 0.00 -0.033 C +ATOM 1218 CD ARG A 158 3.117 27.180 32.931 0.00 0.00 +0.018 C +ATOM 1219 NE ARG A 158 2.147 27.127 31.807 0.00 0.00 -0.358 N +ATOM 1220 CZ ARG A 158 0.805 27.006 31.932 0.00 0.00 +0.166 C +ATOM 1221 NH1 ARG A 158 0.238 26.926 33.135 0.00 0.00 -0.372 N +ATOM 1222 NH2 ARG A 158 0.041 26.956 30.843 0.00 0.00 -0.372 N +ATOM 1223 N THR A 159 3.248 23.560 36.507 0.00 0.00 -0.300 N +ATOM 1224 CA THR A 159 1.898 23.154 36.879 0.00 0.00 +0.125 C +ATOM 1225 C THR A 159 0.864 24.110 36.206 0.00 0.00 +0.236 C +ATOM 1226 O THR A 159 1.042 25.347 36.169 0.00 0.00 -0.274 OA +ATOM 1227 CB THR A 159 1.701 23.100 38.398 0.00 0.00 +0.079 C +ATOM 1228 OG1 THR A 159 1.757 24.429 38.888 0.00 0.00 -0.390 OA +ATOM 1229 CG2 THR A 159 2.847 22.388 39.106 0.00 0.00 -0.037 C +ATOM 1230 N ASP A 160 -0.195 23.529 35.643 0.00 0.00 -0.302 N +ATOM 1231 CA ASP A 160 -1.191 24.317 34.919 0.00 0.00 +0.110 C +ATOM 1232 C ASP A 160 -2.283 24.776 35.893 0.00 0.00 +0.235 C +ATOM 1233 O ASP A 160 -2.967 23.964 36.554 0.00 0.00 -0.274 OA +ATOM 1234 CB ASP A 160 -1.776 23.521 33.748 0.00 0.00 +0.076 C +ATOM 1235 CG ASP A 160 -2.626 24.378 32.797 0.00 0.00 +0.358 C +ATOM 1236 OD1 ASP A 160 -2.222 25.511 32.451 0.00 0.00 -0.246 OA +ATOM 1237 OD2 ASP A 160 -3.713 23.987 32.328 0.00 0.00 -0.246 OA +ATOM 1238 N THR A 161 -2.425 26.091 35.987 0.00 0.00 -0.300 N +ATOM 1239 CA THR A 161 -3.520 26.665 36.759 0.00 0.00 +0.125 C +ATOM 1240 C THR A 161 -4.727 27.064 35.861 0.00 0.00 +0.236 C +ATOM 1241 O THR A 161 -5.738 27.556 36.386 0.00 0.00 -0.274 OA +ATOM 1242 CB THR A 161 -3.032 27.850 37.667 0.00 0.00 +0.079 C +ATOM 1243 OG1 THR A 161 -2.494 28.900 36.846 0.00 0.00 -0.390 OA +ATOM 1244 CG2 THR A 161 -1.862 27.427 38.592 0.00 0.00 -0.037 C +ATOM 1245 N GLY A 162 -4.628 26.837 34.541 0.00 0.00 -0.305 N +ATOM 1246 CA GLY A 162 -5.755 26.984 33.627 0.00 0.00 +0.088 C +ATOM 1247 C GLY A 162 -6.997 26.168 34.002 0.00 0.00 +0.231 C +ATOM 1248 O GLY A 162 -7.087 25.609 35.109 0.00 0.00 -0.274 OA +ATOM 1249 N GLU A 163 -7.967 26.111 33.085 0.00 0.00 -0.303 N +ATOM 1250 CA GLU A 163 -9.157 25.265 33.255 0.00 0.00 +0.100 C +ATOM 1251 C GLU A 163 -8.771 23.873 33.873 0.00 0.00 +0.237 C +ATOM 1252 O GLU A 163 -7.954 23.140 33.285 0.00 0.00 -0.274 OA +ATOM 1253 CB GLU A 163 -9.877 25.079 31.919 0.00 0.00 -0.016 C +ATOM 1254 CG GLU A 163 -11.190 24.323 32.022 0.00 0.00 +0.051 C +ATOM 1255 CD GLU A 163 -12.297 25.159 32.633 0.00 0.00 +0.356 C +ATOM 1256 OE1 GLU A 163 -12.436 26.337 32.244 0.00 0.00 -0.246 OA +ATOM 1257 OE2 GLU A 163 -13.026 24.637 33.502 0.00 0.00 -0.246 OA +ATOM 1258 N PRO A 164 -9.166 23.254 34.735 0.00 0.00 -0.288 N +ATOM 1259 CA PRO A 164 -8.962 21.849 35.105 0.00 0.00 +0.102 C +ATOM 1260 C PRO A 164 -9.594 20.940 34.080 0.00 0.00 +0.234 C +ATOM 1261 O PRO A 164 -10.675 21.295 33.633 0.00 0.00 -0.274 OA +ATOM 1262 CB PRO A 164 -9.732 21.711 36.429 0.00 0.00 -0.024 C +ATOM 1263 CG PRO A 164 -9.842 23.072 36.977 0.00 0.00 -0.035 C +ATOM 1264 CD PRO A 164 -9.841 24.003 35.811 0.00 0.00 +0.016 C +ATOM 1265 N MET A 165 -8.985 19.796 33.754 0.00 0.00 -0.302 N +ATOM 1266 CA MET A 165 -9.489 18.963 32.656 0.00 0.00 +0.100 C +ATOM 1267 C MET A 165 -10.053 17.575 33.032 0.00 0.00 +0.234 C +ATOM 1268 O MET A 165 -10.582 16.820 32.165 0.00 0.00 -0.274 OA +ATOM 1269 CB MET A 165 -8.472 18.896 31.501 0.00 0.00 -0.017 C +ATOM 1270 CG MET A 165 -7.141 18.182 31.798 0.00 0.00 -0.004 C +ATOM 1271 SD MET A 165 -5.989 18.540 30.424 0.00 0.00 -0.164 S +ATOM 1272 CE MET A 165 -6.844 17.680 29.131 0.00 0.00 -0.018 C +ATOM 1273 N GLY A 166 -9.984 17.239 34.316 0.00 0.00 -0.305 N +ATOM 1274 CA GLY A 166 -10.573 15.994 34.761 0.00 0.00 +0.088 C +ATOM 1275 C GLY A 166 -9.552 14.864 34.702 0.00 0.00 +0.231 C +ATOM 1276 O GLY A 166 -9.088 14.413 35.748 0.00 0.00 -0.274 OA +ATOM 1277 N ARG A 167 -9.242 14.393 33.492 0.00 0.00 -0.303 N +ATOM 1278 CA ARG A 167 -8.197 13.367 33.204 0.00 0.00 +0.099 C +ATOM 1279 C ARG A 167 -8.053 13.364 31.693 0.00 0.00 +0.234 C +ATOM 1280 O ARG A 167 -9.073 13.430 30.988 0.00 0.00 -0.274 OA +ATOM 1281 CB ARG A 167 -8.599 11.943 33.708 0.00 0.00 -0.024 C +ATOM 1282 CG ARG A 167 -7.554 10.823 33.531 0.00 0.00 -0.033 C +ATOM 1283 CD ARG A 167 -8.126 9.418 33.501 0.00 0.00 +0.018 C +ATOM 1284 NE ARG A 167 -9.121 9.278 32.438 0.00 0.00 -0.358 N +ATOM 1285 CZ ARG A 167 -10.436 9.118 32.610 0.00 0.00 +0.166 C +ATOM 1286 NH1 ARG A 167 -10.956 9.073 33.827 0.00 0.00 -0.372 N +ATOM 1287 NH2 ARG A 167 -11.251 9.034 31.537 0.00 0.00 -0.372 N +ATOM 1288 N GLY A 168 -6.820 13.275 31.188 0.00 0.00 -0.305 N +ATOM 1289 CA GLY A 168 -6.601 13.324 29.758 0.00 0.00 +0.088 C +ATOM 1290 C GLY A 168 -5.431 14.184 29.332 0.00 0.00 +0.231 C +ATOM 1291 O GLY A 168 -4.543 14.489 30.122 0.00 0.00 -0.274 OA +ATOM 1292 N THR A 169 -5.447 14.570 28.060 0.00 0.00 -0.301 N +ATOM 1293 CA THR A 169 -4.352 15.243 27.388 0.00 0.00 +0.125 C +ATOM 1294 C THR A 169 -4.931 16.126 26.298 0.00 0.00 +0.236 C +ATOM 1295 O THR A 169 -5.819 15.693 25.564 0.00 0.00 -0.274 OA +ATOM 1296 CB THR A 169 -3.360 14.202 26.782 0.00 0.00 +0.079 C +ATOM 1297 OG1 THR A 169 -2.825 13.382 27.826 0.00 0.00 -0.390 OA +ATOM 1298 CG2 THR A 169 -2.118 14.890 26.102 0.00 0.00 -0.037 C +ATOM 1299 N LYS A 170 -4.421 17.365 26.216 0.00 0.00 -0.302 N +ATOM 1300 CA LYS A 170 -4.635 18.267 25.058 0.00 0.00 +0.099 C +ATOM 1301 C LYS A 170 -3.275 18.514 24.454 0.00 0.00 +0.234 C +ATOM 1302 O LYS A 170 -2.322 18.890 25.162 0.00 0.00 -0.274 OA +ATOM 1303 CB LYS A 170 -5.214 19.632 25.460 0.00 0.00 -0.026 C +ATOM 1304 CG LYS A 170 -6.435 19.543 26.305 0.00 0.00 -0.053 C +ATOM 1305 CD LYS A 170 -6.913 20.867 26.939 0.00 0.00 -0.069 C +ATOM 1306 CE LYS A 170 -7.179 21.983 25.920 0.00 0.00 -0.096 C +ATOM 1307 NZ LYS A 170 -6.814 23.332 26.506 0.00 0.00 +0.378 N +ATOM 1308 N VAL A 171 -3.177 18.294 23.151 0.00 0.00 -0.302 N +ATOM 1309 CA VAL A 171 -1.976 18.666 22.433 0.00 0.00 +0.102 C +ATOM 1310 C VAL A 171 -2.341 19.848 21.546 0.00 0.00 +0.234 C +ATOM 1311 O VAL A 171 -3.131 19.704 20.610 0.00 0.00 -0.274 OA +ATOM 1312 CB VAL A 171 -1.450 17.507 21.572 0.00 0.00 -0.020 C +ATOM 1313 CG1 VAL A 171 -0.304 18.015 20.673 0.00 0.00 -0.061 C +ATOM 1314 CG2 VAL A 171 -1.059 16.328 22.486 0.00 0.00 -0.061 C +ATOM 1315 N ILE A 172 -1.798 21.020 21.882 0.00 0.00 -0.302 N +ATOM 1316 CA ILE A 172 -2.144 22.236 21.163 0.00 0.00 +0.102 C +ATOM 1317 C ILE A 172 -1.071 22.503 20.101 0.00 0.00 +0.234 C +ATOM 1318 O ILE A 172 0.055 22.835 20.431 0.00 0.00 -0.274 OA +ATOM 1319 CB ILE A 172 -2.312 23.437 22.137 0.00 0.00 -0.017 C +ATOM 1320 CG1 ILE A 172 -3.293 23.077 23.247 0.00 0.00 -0.051 C +ATOM 1321 CG2 ILE A 172 -2.748 24.738 21.373 0.00 0.00 -0.060 C +ATOM 1322 CD1 ILE A 172 -3.299 24.077 24.326 0.00 0.00 -0.065 C +ATOM 1323 N LEU A 173 -1.419 22.299 18.835 0.00 0.00 -0.302 N +ATOM 1324 CA LEU A 173 -0.483 22.519 17.750 0.00 0.00 +0.100 C +ATOM 1325 C LEU A 173 -0.620 23.970 17.364 0.00 0.00 +0.234 C +ATOM 1326 O LEU A 173 -1.678 24.359 16.867 0.00 0.00 -0.274 OA +ATOM 1327 CB LEU A 173 -0.778 21.631 16.552 0.00 0.00 -0.024 C +ATOM 1328 CG LEU A 173 -0.715 20.135 16.783 0.00 0.00 -0.045 C +ATOM 1329 CD1 LEU A 173 -1.256 19.448 15.570 0.00 0.00 -0.063 C +ATOM 1330 CD2 LEU A 173 0.710 19.678 17.138 0.00 0.00 -0.063 C +ATOM 1331 N HIS A 174 0.423 24.775 17.641 0.00 0.00 -0.302 N +ATOM 1332 CA HIS A 174 0.524 26.145 17.112 0.00 0.00 +0.105 C +ATOM 1333 C HIS A 174 1.122 26.091 15.716 0.00 0.00 +0.234 C +ATOM 1334 O HIS A 174 2.321 25.923 15.538 0.00 0.00 -0.274 OA +ATOM 1335 CB HIS A 174 1.397 27.011 18.007 0.00 0.00 +0.018 C +ATOM 1336 CG HIS A 174 0.942 27.052 19.440 0.00 0.00 +0.061 A +ATOM 1337 ND1 HIS A 174 0.040 27.983 19.913 0.00 0.00 -0.241 NA +ATOM 1338 CD2 HIS A 174 1.256 26.269 20.495 0.00 0.00 +0.024 A +ATOM 1339 CE1 HIS A 174 -0.165 27.783 21.202 0.00 0.00 +0.094 A +ATOM 1340 NE2 HIS A 174 0.568 26.751 21.582 0.00 0.00 -0.351 N +ATOM 1341 N LEU A 175 0.275 26.219 14.711 0.00 0.00 -0.302 N +ATOM 1342 CA LEU A 175 0.697 25.911 13.346 0.00 0.00 +0.100 C +ATOM 1343 C LEU A 175 1.639 26.947 12.730 0.00 0.00 +0.234 C +ATOM 1344 O LEU A 175 1.574 28.168 13.041 0.00 0.00 -0.274 OA +ATOM 1345 CB LEU A 175 -0.533 25.714 12.459 0.00 0.00 -0.024 C +ATOM 1346 CG LEU A 175 -1.495 24.553 12.773 0.00 0.00 -0.045 C +ATOM 1347 CD1 LEU A 175 -2.674 24.591 11.847 0.00 0.00 -0.063 C +ATOM 1348 CD2 LEU A 175 -0.815 23.169 12.665 0.00 0.00 -0.063 C +ATOM 1349 N LYS A 176 2.523 26.442 11.859 0.00 0.00 -0.302 N +ATOM 1350 CA LYS A 176 3.329 27.288 11.006 0.00 0.00 +0.099 C +ATOM 1351 C LYS A 176 2.389 28.019 10.061 0.00 0.00 +0.234 C +ATOM 1352 O LYS A 176 1.381 27.433 9.595 0.00 0.00 -0.274 OA +ATOM 1353 CB LYS A 176 4.300 26.451 10.190 0.00 0.00 -0.026 C +ATOM 1354 CG LYS A 176 5.390 25.729 10.977 0.00 0.00 -0.053 C +ATOM 1355 CD LYS A 176 6.216 24.824 10.043 0.00 0.00 -0.069 C +ATOM 1356 CE LYS A 176 6.796 23.628 10.780 0.00 0.00 -0.096 C +ATOM 1357 NZ LYS A 176 8.001 23.028 10.127 0.00 0.00 +0.378 N +ATOM 1358 N GLU A 177 2.750 29.264 9.738 0.00 0.00 -0.302 N +ATOM 1359 CA GLU A 177 2.039 30.124 8.767 0.00 0.00 +0.100 C +ATOM 1360 C GLU A 177 1.515 29.474 7.487 0.00 0.00 +0.234 C +ATOM 1361 O GLU A 177 0.410 29.788 7.023 0.00 0.00 -0.274 OA +ATOM 1362 CB GLU A 177 2.942 31.292 8.375 0.00 0.00 -0.016 C +ATOM 1363 CG GLU A 177 2.326 32.355 7.453 0.00 0.00 +0.051 C +ATOM 1364 CD GLU A 177 3.204 33.596 7.420 0.00 0.00 +0.356 C +ATOM 1365 OE1 GLU A 177 4.284 33.513 6.798 0.00 0.00 -0.246 OA +ATOM 1366 OE2 GLU A 177 2.859 34.623 8.060 0.00 0.00 -0.246 OA +ATOM 1367 N ASP A 178 2.311 28.579 6.907 0.00 0.00 -0.302 N +ATOM 1368 CA ASP A 178 1.945 27.940 5.651 0.00 0.00 +0.110 C +ATOM 1369 C ASP A 178 1.312 26.556 5.864 0.00 0.00 +0.234 C +ATOM 1370 O ASP A 178 1.190 25.766 4.916 0.00 0.00 -0.274 OA +ATOM 1371 CB ASP A 178 3.164 27.907 4.693 0.00 0.00 +0.076 C +ATOM 1372 CG ASP A 178 4.344 27.079 5.245 0.00 0.00 +0.358 C +ATOM 1373 OD1 ASP A 178 4.309 26.676 6.438 0.00 0.00 -0.246 OA +ATOM 1374 OD2 ASP A 178 5.357 26.781 4.558 0.00 0.00 -0.246 OA +ATOM 1375 N GLN A 179 0.887 26.285 7.099 0.00 0.00 -0.302 N +ATOM 1376 CA GLN A 179 0.232 25.012 7.453 0.00 0.00 +0.100 C +ATOM 1377 C GLN A 179 -1.253 25.142 7.878 0.00 0.00 +0.234 C +ATOM 1378 O GLN A 179 -1.851 24.188 8.384 0.00 0.00 -0.274 OA +ATOM 1379 CB GLN A 179 1.031 24.295 8.535 0.00 0.00 -0.018 C +ATOM 1380 CG GLN A 179 2.411 23.790 8.135 0.00 0.00 +0.026 C +ATOM 1381 CD GLN A 179 2.524 23.177 6.706 0.00 0.00 +0.211 C +ATOM 1382 OE1 GLN A 179 3.406 23.561 5.945 0.00 0.00 -0.276 OA +ATOM 1383 NE2 GLN A 179 1.685 22.225 6.382 0.00 0.00 -0.329 N +ATOM 1384 N THR A 180 -1.845 26.320 7.654 0.00 0.00 -0.300 N +ATOM 1385 CA THR A 180 -3.233 26.604 8.024 0.00 0.00 +0.125 C +ATOM 1386 C THR A 180 -4.281 25.768 7.297 0.00 0.00 +0.236 C +ATOM 1387 O THR A 180 -5.470 25.829 7.639 0.00 0.00 -0.274 OA +ATOM 1388 CB THR A 180 -3.571 28.086 7.903 0.00 0.00 +0.079 C +ATOM 1389 OG1 THR A 180 -3.348 28.514 6.559 0.00 0.00 -0.390 OA +ATOM 1390 CG2 THR A 180 -2.592 28.937 8.719 0.00 0.00 -0.037 C +ATOM 1391 N GLU A 181 -3.857 24.933 6.357 0.00 0.00 -0.302 N +ATOM 1392 CA GLU A 181 -4.811 24.015 5.740 0.00 0.00 +0.100 C +ATOM 1393 C GLU A 181 -5.399 23.022 6.759 0.00 0.00 +0.234 C +ATOM 1394 O GLU A 181 -6.515 22.494 6.582 0.00 0.00 -0.274 OA +ATOM 1395 CB GLU A 181 -4.166 23.293 4.554 0.00 0.00 -0.016 C +ATOM 1396 CG GLU A 181 -3.260 22.149 4.939 0.00 0.00 +0.051 C +ATOM 1397 CD GLU A 181 -2.479 21.594 3.750 0.00 0.00 +0.356 C +ATOM 1398 OE1 GLU A 181 -1.485 22.217 3.365 0.00 0.00 -0.246 OA +ATOM 1399 OE2 GLU A 181 -2.854 20.533 3.198 0.00 0.00 -0.246 OA +ATOM 1400 N TYR A 182 -4.642 22.764 7.824 0.00 0.00 -0.302 N +ATOM 1401 CA TYR A 182 -5.073 21.816 8.851 0.00 0.00 +0.103 C +ATOM 1402 C TYR A 182 -6.069 22.414 9.838 0.00 0.00 +0.234 C +ATOM 1403 O TYR A 182 -6.462 21.782 10.806 0.00 0.00 -0.274 OA +ATOM 1404 CB TYR A 182 -3.858 21.205 9.528 0.00 0.00 -0.001 C +ATOM 1405 CG TYR A 182 -2.996 20.510 8.503 0.00 0.00 -0.045 A +ATOM 1406 CD1 TYR A 182 -3.448 19.358 7.861 0.00 0.00 -0.055 A +ATOM 1407 CD2 TYR A 182 -1.752 21.037 8.142 0.00 0.00 -0.055 A +ATOM 1408 CE1 TYR A 182 -2.663 18.725 6.880 0.00 0.00 -0.020 A +ATOM 1409 CE2 TYR A 182 -0.948 20.419 7.168 0.00 0.00 -0.020 A +ATOM 1410 CZ TYR A 182 -1.419 19.263 6.538 0.00 0.00 +0.117 A +ATOM 1411 OH TYR A 182 -0.645 18.639 5.596 0.00 0.00 -0.507 OA +ATOM 1412 N LEU A 183 -6.494 23.636 9.554 0.00 0.00 -0.302 N +ATOM 1413 CA LEU A 183 -7.568 24.301 10.269 0.00 0.00 +0.100 C +ATOM 1414 C LEU A 183 -8.874 24.222 9.480 0.00 0.00 +0.234 C +ATOM 1415 O LEU A 183 -9.906 24.668 9.956 0.00 0.00 -0.274 OA +ATOM 1416 CB LEU A 183 -7.218 25.789 10.499 0.00 0.00 -0.024 C +ATOM 1417 CG LEU A 183 -6.016 26.209 11.373 0.00 0.00 -0.045 C +ATOM 1418 CD1 LEU A 183 -5.775 27.696 11.268 0.00 0.00 -0.063 C +ATOM 1419 CD2 LEU A 183 -6.206 25.798 12.819 0.00 0.00 -0.063 C +ATOM 1420 N GLU A 184 -8.833 23.693 8.265 0.00 0.00 -0.302 N +ATOM 1421 CA GLU A 184 -10.013 23.661 7.405 0.00 0.00 +0.100 C +ATOM 1422 C GLU A 184 -10.749 22.351 7.602 0.00 0.00 +0.234 C +ATOM 1423 O GLU A 184 -10.133 21.257 7.662 0.00 0.00 -0.274 OA +ATOM 1424 CB GLU A 184 -9.608 23.763 5.933 0.00 0.00 -0.016 C +ATOM 1425 CG GLU A 184 -9.537 25.154 5.323 0.00 0.00 +0.051 C +ATOM 1426 CD GLU A 184 -8.730 25.094 4.024 0.00 0.00 +0.356 C +ATOM 1427 OE1 GLU A 184 -9.058 24.242 3.117 0.00 0.00 -0.246 OA +ATOM 1428 OE2 GLU A 184 -7.732 25.865 3.915 0.00 0.00 -0.246 OA +ATOM 1429 N GLU A 185 -12.069 22.448 7.649 0.00 0.00 -0.302 N +ATOM 1430 CA GLU A 185 -12.880 21.303 8.052 0.00 0.00 +0.100 C +ATOM 1431 C GLU A 185 -12.770 20.094 7.090 0.00 0.00 +0.234 C +ATOM 1432 O GLU A 185 -12.565 18.949 7.513 0.00 0.00 -0.274 OA +ATOM 1433 CB GLU A 185 -14.329 21.747 8.212 0.00 0.00 -0.016 C +ATOM 1434 CG GLU A 185 -15.309 20.586 8.320 0.00 0.00 +0.051 C +ATOM 1435 CD GLU A 185 -16.696 21.061 8.616 0.00 0.00 +0.356 C +ATOM 1436 OE1 GLU A 185 -17.093 22.138 8.081 0.00 0.00 -0.246 OA +ATOM 1437 OE2 GLU A 185 -17.378 20.356 9.397 0.00 0.00 -0.246 OA +ATOM 1438 N ARG A 186 -12.927 20.379 5.807 0.00 0.00 -0.302 N +ATOM 1439 CA ARG A 186 -12.861 19.385 4.747 0.00 0.00 +0.099 C +ATOM 1440 C ARG A 186 -11.508 18.675 4.747 0.00 0.00 +0.234 C +ATOM 1441 O ARG A 186 -11.435 17.477 4.467 0.00 0.00 -0.274 OA +ATOM 1442 CB ARG A 186 -13.137 20.046 3.387 0.00 0.00 -0.024 C +ATOM 1443 CG ARG A 186 -12.137 21.172 3.114 0.00 0.00 -0.033 C +ATOM 1444 CD ARG A 186 -12.683 22.428 2.449 0.00 0.00 +0.018 C +ATOM 1445 NE ARG A 186 -11.596 23.281 1.959 0.00 0.00 -0.358 N +ATOM 1446 CZ ARG A 186 -11.611 23.912 0.786 0.00 0.00 +0.166 C +ATOM 1447 NH1 ARG A 186 -12.652 23.792 -0.034 0.00 0.00 -0.372 N +ATOM 1448 NH2 ARG A 186 -10.576 24.661 0.428 0.00 0.00 -0.372 N +ATOM 1449 N ARG A 187 -10.457 19.424 5.091 0.00 0.00 -0.302 N +ATOM 1450 CA ARG A 187 -9.085 18.912 5.148 0.00 0.00 +0.099 C +ATOM 1451 C ARG A 187 -8.959 17.893 6.263 0.00 0.00 +0.234 C +ATOM 1452 O ARG A 187 -8.464 16.792 6.020 0.00 0.00 -0.274 OA +ATOM 1453 CB ARG A 187 -8.058 20.067 5.301 0.00 0.00 -0.024 C +ATOM 1454 CG ARG A 187 -6.595 19.697 5.120 0.00 0.00 -0.033 C +ATOM 1455 CD ARG A 187 -6.251 18.804 3.909 0.00 0.00 +0.018 C +ATOM 1456 NE ARG A 187 -4.802 18.570 3.782 0.00 0.00 -0.358 N +ATOM 1457 CZ ARG A 187 -4.234 17.402 3.482 0.00 0.00 +0.166 C +ATOM 1458 NH1 ARG A 187 -4.978 16.328 3.242 0.00 0.00 -0.372 N +ATOM 1459 NH2 ARG A 187 -2.910 17.302 3.395 0.00 0.00 -0.372 N +ATOM 1460 N ILE A 188 -9.411 18.260 7.470 0.00 0.00 -0.302 N +ATOM 1461 CA ILE A 188 -9.326 17.376 8.649 0.00 0.00 +0.102 C +ATOM 1462 C ILE A 188 -10.137 16.092 8.433 0.00 0.00 +0.234 C +ATOM 1463 O ILE A 188 -9.594 14.994 8.690 0.00 0.00 -0.274 OA +ATOM 1464 CB ILE A 188 -9.686 18.107 10.007 0.00 0.00 -0.017 C +ATOM 1465 CG1 ILE A 188 -8.801 19.338 10.232 0.00 0.00 -0.051 C +ATOM 1466 CG2 ILE A 188 -9.582 17.153 11.200 0.00 0.00 -0.060 C +ATOM 1467 CD1 ILE A 188 -9.210 20.296 11.337 0.00 0.00 -0.065 C +ATOM 1468 N LYS A 189 -11.389 16.232 7.938 0.00 0.00 -0.302 N +ATOM 1469 CA LYS A 189 -12.281 15.108 7.616 0.00 0.00 +0.099 C +ATOM 1470 C LYS A 189 -11.587 14.151 6.663 0.00 0.00 +0.234 C +ATOM 1471 O LYS A 189 -11.546 12.938 6.899 0.00 0.00 -0.274 OA +ATOM 1472 CB LYS A 189 -13.540 15.591 6.878 0.00 0.00 -0.026 C +ATOM 1473 CG LYS A 189 -14.759 15.911 7.688 0.00 0.00 -0.053 C +ATOM 1474 CD LYS A 189 -16.021 15.874 6.811 0.00 0.00 -0.069 C +ATOM 1475 CE LYS A 189 -17.196 16.493 7.559 0.00 0.00 -0.096 C +ATOM 1476 NZ LYS A 189 -17.194 17.979 7.449 0.00 0.00 +0.378 N +ATOM 1477 N GLU A 190 -11.077 14.716 5.558 0.00 0.00 -0.302 N +ATOM 1478 CA GLU A 190 -10.288 13.958 4.597 0.00 0.00 +0.100 C +ATOM 1479 C GLU A 190 -9.183 13.075 5.269 0.00 0.00 +0.234 C +ATOM 1480 O GLU A 190 -9.138 11.855 5.086 0.00 0.00 -0.274 OA +ATOM 1481 CB GLU A 190 -9.706 14.909 3.552 0.00 0.00 -0.016 C +ATOM 1482 CG GLU A 190 -8.987 14.194 2.432 0.00 0.00 +0.051 C +ATOM 1483 CD GLU A 190 -8.306 15.169 1.516 0.00 0.00 +0.356 C +ATOM 1484 OE1 GLU A 190 -7.708 16.135 2.041 0.00 0.00 -0.246 OA +ATOM 1485 OE2 GLU A 190 -8.401 14.963 0.277 0.00 0.00 -0.246 OA +ATOM 1486 N ILE A 191 -8.323 13.710 6.066 0.00 0.00 -0.302 N +ATOM 1487 CA ILE A 191 -7.215 13.011 6.744 0.00 0.00 +0.102 C +ATOM 1488 C ILE A 191 -7.707 11.953 7.756 0.00 0.00 +0.234 C +ATOM 1489 O ILE A 191 -7.222 10.814 7.782 0.00 0.00 -0.274 OA +ATOM 1490 CB ILE A 191 -6.313 14.040 7.440 0.00 0.00 -0.017 C +ATOM 1491 CG1 ILE A 191 -5.707 14.999 6.407 0.00 0.00 -0.051 C +ATOM 1492 CG2 ILE A 191 -5.202 13.347 8.201 0.00 0.00 -0.060 C +ATOM 1493 CD1 ILE A 191 -5.090 16.288 7.036 0.00 0.00 -0.065 C +ATOM 1494 N VAL A 192 -8.680 12.339 8.595 0.00 0.00 -0.302 N +ATOM 1495 CA VAL A 192 -9.261 11.385 9.531 0.00 0.00 +0.102 C +ATOM 1496 C VAL A 192 -9.813 10.197 8.793 0.00 0.00 +0.234 C +ATOM 1497 O VAL A 192 -9.553 9.082 9.177 0.00 0.00 -0.274 OA +ATOM 1498 CB VAL A 192 -10.284 12.010 10.498 0.00 0.00 -0.020 C +ATOM 1499 CG1 VAL A 192 -11.010 10.906 11.334 0.00 0.00 -0.061 C +ATOM 1500 CG2 VAL A 192 -9.586 13.044 11.381 0.00 0.00 -0.061 C +ATOM 1501 N LYS A 193 -10.517 10.430 7.696 0.00 0.00 -0.302 N +ATOM 1502 CA LYS A 193 -11.107 9.334 6.950 0.00 0.00 +0.099 C +ATOM 1503 C LYS A 193 -10.036 8.442 6.281 0.00 0.00 +0.234 C +ATOM 1504 O LYS A 193 -10.187 7.226 6.202 0.00 0.00 -0.274 OA +ATOM 1505 CB LYS A 193 -12.107 9.883 5.929 0.00 0.00 -0.026 C +ATOM 1506 CG LYS A 193 -12.557 8.853 4.906 0.00 0.00 -0.053 C +ATOM 1507 CD LYS A 193 -13.692 9.431 4.022 0.00 0.00 -0.069 C +ATOM 1508 CE LYS A 193 -13.995 8.505 2.807 0.00 0.00 -0.096 C +ATOM 1509 NZ LYS A 193 -15.484 8.309 2.617 0.00 0.00 +0.378 N +ATOM 1510 N LYS A 194 -8.967 9.077 5.794 0.00 0.00 -0.302 N +ATOM 1511 CA LYS A 194 -7.860 8.411 5.097 0.00 0.00 +0.099 C +ATOM 1512 C LYS A 194 -6.956 7.533 6.001 0.00 0.00 +0.234 C +ATOM 1513 O LYS A 194 -6.557 6.428 5.606 0.00 0.00 -0.274 OA +ATOM 1514 CB LYS A 194 -7.051 9.481 4.340 0.00 0.00 -0.026 C +ATOM 1515 CG LYS A 194 -5.703 9.069 3.788 0.00 0.00 -0.053 C +ATOM 1516 CD LYS A 194 -5.163 10.141 2.825 0.00 0.00 -0.069 C +ATOM 1517 CE LYS A 194 -4.092 9.531 1.873 0.00 0.00 -0.096 C +ATOM 1518 NZ LYS A 194 -3.273 10.538 1.042 0.00 0.00 +0.378 N +ATOM 1519 N HIS A 195 -6.661 8.013 7.214 0.00 0.00 -0.302 N +ATOM 1520 CA HIS A 195 -5.632 7.414 8.072 0.00 0.00 +0.105 C +ATOM 1521 C HIS A 195 -6.141 6.928 9.403 0.00 0.00 +0.234 C +ATOM 1522 O HIS A 195 -5.452 6.140 10.069 0.00 0.00 -0.274 OA +ATOM 1523 CB HIS A 195 -4.513 8.424 8.374 0.00 0.00 +0.016 C +ATOM 1524 CG HIS A 195 -3.761 8.890 7.164 0.00 0.00 +0.038 A +ATOM 1525 ND1 HIS A 195 -3.040 8.031 6.352 0.00 0.00 -0.348 N +ATOM 1526 CD2 HIS A 195 -3.602 10.127 6.637 0.00 0.00 +0.048 A +ATOM 1527 CE1 HIS A 195 -2.468 8.725 5.382 0.00 0.00 +0.094 A +ATOM 1528 NE2 HIS A 195 -2.802 9.995 5.525 0.00 0.00 -0.244 N +ATOM 1529 N SER A 196 -7.318 7.400 9.811 0.00 0.00 -0.301 N +ATOM 1530 CA SER A 196 -7.788 7.168 11.182 0.00 0.00 +0.123 C +ATOM 1531 C SER A 196 -9.214 6.648 11.262 0.00 0.00 +0.236 C +ATOM 1532 O SER A 196 -9.891 6.827 12.276 0.00 0.00 -0.274 OA +ATOM 1533 CB SER A 196 -7.634 8.443 12.034 0.00 0.00 +0.071 C +ATOM 1534 OG SER A 196 -6.276 8.836 12.134 0.00 0.00 -0.393 OA +ATOM 1535 N GLN A 197 -9.657 5.992 10.196 0.00 0.00 -0.302 N +ATOM 1536 CA GLN A 197 -11.070 5.585 10.068 0.00 0.00 +0.100 C +ATOM 1537 C GLN A 197 -11.509 4.476 11.014 0.00 0.00 +0.234 C +ATOM 1538 O GLN A 197 -12.672 4.377 11.298 0.00 0.00 -0.274 OA +ATOM 1539 CB GLN A 197 -11.413 5.226 8.618 0.00 0.00 -0.018 C +ATOM 1540 CG GLN A 197 -10.749 3.948 8.115 0.00 0.00 +0.026 C +ATOM 1541 CD GLN A 197 -9.452 4.135 7.278 0.00 0.00 +0.211 C +ATOM 1542 OE1 GLN A 197 -8.344 4.364 7.825 0.00 0.00 -0.276 OA +ATOM 1543 NE2 GLN A 197 -9.583 3.974 5.962 0.00 0.00 -0.329 N +ATOM 1544 N PHE A 198 -10.577 3.678 11.543 0.00 0.00 -0.302 N +ATOM 1545 CA PHE A 198 -10.929 2.537 12.394 0.00 0.00 +0.103 C +ATOM 1546 C PHE A 198 -10.567 2.681 13.871 0.00 0.00 +0.234 C +ATOM 1547 O PHE A 198 -10.378 1.697 14.583 0.00 0.00 -0.274 OA +ATOM 1548 CB PHE A 198 -10.333 1.260 11.796 0.00 0.00 -0.001 C +ATOM 1549 CG PHE A 198 -10.953 0.897 10.484 0.00 0.00 -0.045 A +ATOM 1550 CD1 PHE A 198 -12.353 0.765 10.384 0.00 0.00 -0.059 A +ATOM 1551 CD2 PHE A 198 -10.162 0.740 9.343 0.00 0.00 -0.059 A +ATOM 1552 CE1 PHE A 198 -12.976 0.445 9.159 0.00 0.00 -0.062 A +ATOM 1553 CE2 PHE A 198 -10.753 0.427 8.111 0.00 0.00 -0.062 A +ATOM 1554 CZ PHE A 198 -12.175 0.277 8.007 0.00 0.00 -0.062 A +ATOM 1555 N ILE A 199 -10.463 3.921 14.323 0.00 0.00 -0.302 N +ATOM 1556 CA ILE A 199 -10.191 4.179 15.730 0.00 0.00 +0.102 C +ATOM 1557 C ILE A 199 -11.442 3.829 16.589 0.00 0.00 +0.234 C +ATOM 1558 O ILE A 199 -12.563 4.175 16.207 0.00 0.00 -0.274 OA +ATOM 1559 CB ILE A 199 -9.687 5.632 15.895 0.00 0.00 -0.017 C +ATOM 1560 CG1 ILE A 199 -8.361 5.819 15.107 0.00 0.00 -0.051 C +ATOM 1561 CG2 ILE A 199 -9.629 6.054 17.400 0.00 0.00 -0.060 C +ATOM 1562 CD1 ILE A 199 -7.081 5.330 15.834 0.00 0.00 -0.065 C +ATOM 1563 N GLY A 200 -11.256 3.128 17.707 0.00 0.00 -0.305 N +ATOM 1564 CA GLY A 200 -12.378 2.627 18.490 0.00 0.00 +0.088 C +ATOM 1565 C GLY A 200 -12.975 3.518 19.571 0.00 0.00 +0.231 C +ATOM 1566 O GLY A 200 -13.419 3.030 20.644 0.00 0.00 -0.274 OA +ATOM 1567 N TYR A 201 -12.971 4.826 19.313 0.00 0.00 -0.302 N +ATOM 1568 CA TYR A 201 -13.522 5.816 20.227 0.00 0.00 +0.104 C +ATOM 1569 C TYR A 201 -14.132 6.822 19.305 0.00 0.00 +0.237 C +ATOM 1570 O TYR A 201 -13.684 6.959 18.163 0.00 0.00 -0.274 OA +ATOM 1571 CB TYR A 201 -12.405 6.457 21.080 0.00 0.00 -0.001 C +ATOM 1572 CG TYR A 201 -11.697 5.417 21.929 0.00 0.00 -0.045 A +ATOM 1573 CD1 TYR A 201 -12.247 5.010 23.164 0.00 0.00 -0.055 A +ATOM 1574 CD2 TYR A 201 -10.518 4.774 21.472 0.00 0.00 -0.055 A +ATOM 1575 CE1 TYR A 201 -11.642 4.030 23.931 0.00 0.00 -0.020 A +ATOM 1576 CE2 TYR A 201 -9.904 3.775 22.232 0.00 0.00 -0.020 A +ATOM 1577 CZ TYR A 201 -10.475 3.416 23.473 0.00 0.00 +0.117 A +ATOM 1578 OH TYR A 201 -9.906 2.441 24.265 0.00 0.00 -0.507 OA +ATOM 1579 N PRO A 202 -15.154 7.532 19.757 0.00 0.00 -0.288 N +ATOM 1580 CA PRO A 202 -15.707 8.596 18.920 0.00 0.00 +0.102 C +ATOM 1581 C PRO A 202 -14.663 9.710 18.809 0.00 0.00 +0.234 C +ATOM 1582 O PRO A 202 -14.001 10.058 19.784 0.00 0.00 -0.274 OA +ATOM 1583 CB PRO A 202 -16.977 9.044 19.680 0.00 0.00 -0.024 C +ATOM 1584 CG PRO A 202 -16.987 8.305 21.006 0.00 0.00 -0.035 C +ATOM 1585 CD PRO A 202 -15.827 7.421 21.069 0.00 0.00 +0.016 C +ATOM 1586 N ILE A 203 -14.467 10.181 17.586 0.00 0.00 -0.302 N +ATOM 1587 CA ILE A 203 -13.636 11.327 17.261 0.00 0.00 +0.102 C +ATOM 1588 C ILE A 203 -14.542 12.450 16.748 0.00 0.00 +0.234 C +ATOM 1589 O ILE A 203 -15.064 12.371 15.635 0.00 0.00 -0.274 OA +ATOM 1590 CB ILE A 203 -12.641 10.969 16.152 0.00 0.00 -0.017 C +ATOM 1591 CG1 ILE A 203 -11.762 9.770 16.549 0.00 0.00 -0.051 C +ATOM 1592 CG2 ILE A 203 -11.852 12.231 15.651 0.00 0.00 -0.060 C +ATOM 1593 CD1 ILE A 203 -10.824 9.348 15.419 0.00 0.00 -0.065 C +ATOM 1594 N THR A 204 -14.693 13.514 17.533 0.00 0.00 -0.300 N +ATOM 1595 CA THR A 204 -15.546 14.632 17.117 0.00 0.00 +0.125 C +ATOM 1596 C THR A 204 -14.735 15.773 16.502 0.00 0.00 +0.236 C +ATOM 1597 O THR A 204 -13.888 16.398 17.166 0.00 0.00 -0.274 OA +ATOM 1598 CB THR A 204 -16.314 15.117 18.313 0.00 0.00 +0.079 C +ATOM 1599 OG1 THR A 204 -17.034 13.998 18.865 0.00 0.00 -0.390 OA +ATOM 1600 CG2 THR A 204 -17.418 16.193 17.932 0.00 0.00 -0.037 C +ATOM 1601 N LEU A 205 -14.991 16.048 15.221 0.00 0.00 -0.302 N +ATOM 1602 CA LEU A 205 -14.387 17.202 14.590 0.00 0.00 +0.100 C +ATOM 1603 C LEU A 205 -15.249 18.465 14.808 0.00 0.00 +0.234 C +ATOM 1604 O LEU A 205 -16.263 18.688 14.125 0.00 0.00 -0.274 OA +ATOM 1605 CB LEU A 205 -14.074 16.914 13.109 0.00 0.00 -0.024 C +ATOM 1606 CG LEU A 205 -13.577 18.142 12.302 0.00 0.00 -0.045 C +ATOM 1607 CD1 LEU A 205 -12.250 18.801 12.845 0.00 0.00 -0.063 C +ATOM 1608 CD2 LEU A 205 -13.507 17.839 10.826 0.00 0.00 -0.063 C +ATOM 1609 N PHE A 206 -14.830 19.277 15.781 0.00 0.00 -0.302 N +ATOM 1610 CA PHE A 206 -15.433 20.571 16.079 0.00 0.00 +0.103 C +ATOM 1611 C PHE A 206 -15.277 21.500 14.868 0.00 0.00 +0.234 C +ATOM 1612 O PHE A 206 -14.238 21.495 14.191 0.00 0.00 -0.274 OA +ATOM 1613 CB PHE A 206 -14.726 21.255 17.261 0.00 0.00 -0.001 C +ATOM 1614 CG PHE A 206 -15.111 20.761 18.640 0.00 0.00 -0.045 A +ATOM 1615 CD1 PHE A 206 -15.183 19.383 18.953 0.00 0.00 -0.059 A +ATOM 1616 CD2 PHE A 206 -15.287 21.681 19.679 0.00 0.00 -0.059 A +ATOM 1617 CE1 PHE A 206 -15.497 18.954 20.256 0.00 0.00 -0.062 A +ATOM 1618 CE2 PHE A 206 -15.588 21.264 20.975 0.00 0.00 -0.062 A +ATOM 1619 CZ PHE A 206 -15.716 19.897 21.270 0.00 0.00 -0.062 A +ATOM 1620 N VAL A 207 -16.293 22.324 14.611 0.00 0.00 -0.302 N +ATOM 1621 CA VAL A 207 -16.212 23.301 13.531 0.00 0.00 +0.102 C +ATOM 1622 C VAL A 207 -16.122 24.734 14.097 0.00 0.00 +0.234 C +ATOM 1623 O VAL A 207 -16.483 24.967 15.232 0.00 0.00 -0.274 OA +ATOM 1624 CB VAL A 207 -17.369 23.118 12.521 0.00 0.00 -0.020 C +ATOM 1625 CG1 VAL A 207 -17.476 21.681 12.113 0.00 0.00 -0.061 C +ATOM 1626 CG2 VAL A 207 -18.668 23.536 13.095 0.00 0.00 -0.061 C +ATOM 1627 N GLU A 208 -15.619 25.690 13.330 0.00 0.00 -0.302 N +ATOM 1628 CA GLU A 208 -15.616 27.088 13.785 0.00 0.00 +0.100 C +ATOM 1629 C GLU A 208 -16.912 27.809 13.411 0.00 0.00 +0.234 C +ATOM 1630 O GLU A 208 -17.365 27.664 12.274 0.00 0.00 -0.274 OA +ATOM 1631 CB GLU A 208 -14.450 27.765 13.143 0.00 0.00 -0.016 C +ATOM 1632 CG GLU A 208 -13.156 27.273 13.733 0.00 0.00 +0.051 C +ATOM 1633 CD GLU A 208 -12.051 28.292 13.569 0.00 0.00 +0.356 C +ATOM 1634 OE1 GLU A 208 -12.191 29.432 14.068 0.00 0.00 -0.246 OA +ATOM 1635 OE2 GLU A 208 -11.062 27.934 12.915 0.00 0.00 -0.246 OA +ATOM 1636 N LYS A 209 -17.505 28.648 14.271 0.00 0.00 -0.301 N +ATOM 1637 CA LYS A 209 -16.885 29.440 15.328 0.00 0.00 +0.125 C +ATOM 1638 C LYS A 209 -17.851 29.626 16.544 0.00 0.00 +0.376 C +ATOM 1639 O LYS A 209 -17.476 29.652 17.739 0.00 0.00 -0.244 OA +ATOM 1640 CB LYS A 209 -16.523 30.812 14.719 0.00 0.00 -0.024 C +ATOM 1641 CG LYS A 209 -17.281 31.147 13.409 0.00 0.00 -0.053 C +ATOM 1642 CD LYS A 209 -16.362 31.743 12.340 0.00 0.00 -0.069 C +ATOM 1643 CE LYS A 209 -16.928 31.544 10.938 0.00 0.00 -0.096 C +ATOM 1644 NZ LYS A 209 -17.737 32.741 10.567 0.00 0.00 +0.378 N +ATOM 1645 OXT LYS A 209 -18.735 29.686 15.733 0.00 0.00 -0.244 OA +ATOM 1646 H GLU A 1 5.674 28.707 38.881 0.00 0.00 +0.000 HD +ATOM 1647 H GLU A 1 6.561 29.066 40.244 0.00 0.00 +0.000 HD +ATOM 1648 H GLU A 1 6.373 27.482 39.766 0.00 0.00 +0.000 HD +ATOM 1649 H VAL A 2 7.856 29.339 36.134 0.00 0.00 +0.000 HD +ATOM 1650 H GLU A 3 8.800 25.205 34.664 0.00 0.00 +0.000 HD +ATOM 1651 H THR A 4 13.244 25.289 33.648 0.00 0.00 +0.000 HD +ATOM 1652 H THR A 4 12.073 26.787 30.453 0.00 0.00 +0.000 HD +ATOM 1653 H PHE A 5 13.306 22.746 29.979 0.00 0.00 +0.000 HD +ATOM 1654 H ALA A 6 17.151 20.416 29.918 0.00 0.00 +0.000 HD +ATOM 1655 H PHE A 7 16.215 19.702 25.459 0.00 0.00 +0.000 HD +ATOM 1656 H GLN A 8 16.557 15.099 26.000 0.00 0.00 +0.000 HD +ATOM 1657 H GLN A 8 19.121 10.437 26.678 0.00 0.00 +0.000 HD +ATOM 1658 H GLN A 8 17.853 9.319 26.455 0.00 0.00 +0.000 HD +ATOM 1659 H ALA A 9 20.914 14.651 24.317 0.00 0.00 +0.000 HD +ATOM 1660 H GLU A 10 20.023 12.956 22.154 0.00 0.00 +0.000 HD +ATOM 1661 H ILE A 11 17.427 13.157 21.798 0.00 0.00 +0.000 HD +ATOM 1662 H ALA A 12 17.139 15.952 21.337 0.00 0.00 +0.000 HD +ATOM 1663 H GLN A 13 18.221 15.429 18.844 0.00 0.00 +0.000 HD +ATOM 1664 H GLN A 13 21.992 14.112 13.598 0.00 0.00 +0.000 HD +ATOM 1665 H GLN A 13 22.903 12.860 14.312 0.00 0.00 +0.000 HD +ATOM 1666 H LEU A 14 16.928 13.870 17.006 0.00 0.00 +0.000 HD +ATOM 1667 H MET A 15 14.560 15.969 17.183 0.00 0.00 +0.000 HD +ATOM 1668 H SER A 16 15.774 18.185 15.745 0.00 0.00 +0.000 HD +ATOM 1669 H SER A 16 17.300 20.782 15.594 0.00 0.00 +0.000 HD +ATOM 1670 H LEU A 17 16.199 16.862 13.306 0.00 0.00 +0.000 HD +ATOM 1671 H ILE A 18 13.381 16.564 12.555 0.00 0.00 +0.000 HD +ATOM 1672 H ILE A 19 12.403 18.938 12.275 0.00 0.00 +0.000 HD +ATOM 1673 H ASN A 20 14.044 19.538 10.101 0.00 0.00 +0.000 HD +ATOM 1674 H ASN A 20 17.905 20.377 10.536 0.00 0.00 +0.000 HD +ATOM 1675 H ASN A 20 17.814 21.885 11.329 0.00 0.00 +0.000 HD +ATOM 1676 H THR A 21 14.221 18.059 8.084 0.00 0.00 +0.000 HD +ATOM 1677 H THR A 21 15.777 15.858 6.671 0.00 0.00 +0.000 HD +ATOM 1678 H PHE A 22 14.110 17.921 3.410 0.00 0.00 +0.000 HD +ATOM 1679 H TYR A 23 9.629 18.205 3.180 0.00 0.00 +0.000 HD +ATOM 1680 H TYR A 23 6.104 10.066 4.122 0.00 0.00 +0.000 HD +ATOM 1681 H SER A 24 7.431 15.944 1.087 0.00 0.00 +0.000 HD +ATOM 1682 H SER A 24 6.392 18.773 -0.150 0.00 0.00 +0.000 HD +ATOM 1683 H ASN A 25 5.427 14.627 2.323 0.00 0.00 +0.000 HD +ATOM 1684 H ASN A 25 1.091 13.256 2.730 0.00 0.00 +0.000 HD +ATOM 1685 H ASN A 25 0.529 11.786 3.388 0.00 0.00 +0.000 HD +ATOM 1686 H LYS A 26 3.137 16.539 4.282 0.00 0.00 +0.000 HD +ATOM 1687 H LYS A 26 6.245 21.399 7.495 0.00 0.00 +0.000 HD +ATOM 1688 H LYS A 26 7.596 21.099 6.568 0.00 0.00 +0.000 HD +ATOM 1689 H LYS A 26 6.831 19.846 7.355 0.00 0.00 +0.000 HD +ATOM 1690 H GLU A 27 0.844 15.500 5.331 0.00 0.00 +0.000 HD +ATOM 1691 H ILE A 28 0.961 13.217 7.004 0.00 0.00 +0.000 HD +ATOM 1692 H PHE A 29 0.891 14.300 9.773 0.00 0.00 +0.000 HD +ATOM 1693 H LEU A 30 -1.436 13.885 10.993 0.00 0.00 +0.000 HD +ATOM 1694 H ARG A 31 -2.566 11.516 11.322 0.00 0.00 +0.000 HD +ATOM 1695 H ARG A 31 0.977 7.965 10.650 0.00 0.00 +0.000 HD +ATOM 1696 H ARG A 31 -1.142 6.389 8.365 0.00 0.00 +0.000 HD +ATOM 1697 H ARG A 31 0.061 6.250 7.165 0.00 0.00 +0.000 HD +ATOM 1698 H ARG A 31 2.552 7.782 9.047 0.00 0.00 +0.000 HD +ATOM 1699 H ARG A 31 2.176 7.048 7.555 0.00 0.00 +0.000 HD +ATOM 1700 H GLU A 32 -0.659 10.940 13.273 0.00 0.00 +0.000 HD +ATOM 1701 H LEU A 33 -0.878 12.084 15.522 0.00 0.00 +0.000 HD +ATOM 1702 H ILE A 34 -3.681 11.601 16.233 0.00 0.00 +0.000 HD +ATOM 1703 H SER A 35 -3.235 8.681 16.511 0.00 0.00 +0.000 HD +ATOM 1704 H SER A 35 -0.729 6.453 17.726 0.00 0.00 +0.000 HD +ATOM 1705 H ASN A 36 -1.525 8.596 18.657 0.00 0.00 +0.000 HD +ATOM 1706 H ASN A 36 1.359 11.240 20.382 0.00 0.00 +0.000 HD +ATOM 1707 H ASN A 36 2.587 10.269 19.706 0.00 0.00 +0.000 HD +ATOM 1708 H SER A 37 -3.491 9.666 20.576 0.00 0.00 +0.000 HD +ATOM 1709 H SER A 37 -5.221 11.746 22.562 0.00 0.00 +0.000 HD +ATOM 1710 H SER A 38 -5.483 7.583 20.398 0.00 0.00 +0.000 HD +ATOM 1711 H SER A 38 -6.400 3.391 20.267 0.00 0.00 +0.000 HD +ATOM 1712 H ASP A 39 -3.788 5.383 21.372 0.00 0.00 +0.000 HD +ATOM 1713 H ALA A 40 -3.525 6.424 24.067 0.00 0.00 +0.000 HD +ATOM 1714 H LEU A 41 -6.200 6.060 24.848 0.00 0.00 +0.000 HD +ATOM 1715 H ASP A 42 -6.767 3.711 24.832 0.00 0.00 +0.000 HD +ATOM 1716 H LYS A 43 -5.218 3.099 27.044 0.00 0.00 +0.000 HD +ATOM 1717 H LYS A 43 1.586 2.830 30.455 0.00 0.00 +0.000 HD +ATOM 1718 H LYS A 43 1.463 2.784 32.115 0.00 0.00 +0.000 HD +ATOM 1719 H LYS A 43 1.012 4.155 31.285 0.00 0.00 +0.000 HD +ATOM 1720 H ILE A 44 -6.244 4.220 29.381 0.00 0.00 +0.000 HD +ATOM 1721 H ARG A 45 -8.736 2.949 29.286 0.00 0.00 +0.000 HD +ATOM 1722 H ARG A 45 -10.381 -0.805 26.683 0.00 0.00 +0.000 HD +ATOM 1723 H ARG A 45 -12.936 0.589 24.759 0.00 0.00 +0.000 HD +ATOM 1724 H ARG A 45 -12.218 0.178 23.268 0.00 0.00 +0.000 HD +ATOM 1725 H ARG A 45 -9.407 -1.361 24.703 0.00 0.00 +0.000 HD +ATOM 1726 H ARG A 45 -10.170 -0.953 23.234 0.00 0.00 +0.000 HD +ATOM 1727 H TYR A 46 -7.919 0.230 29.622 0.00 0.00 +0.000 HD +ATOM 1728 H TYR A 46 -4.307 -7.204 32.274 0.00 0.00 +0.000 HD +ATOM 1729 H GLU A 47 -6.603 0.289 32.194 0.00 0.00 +0.000 HD +ATOM 1730 H SER A 48 -9.107 0.657 33.568 0.00 0.00 +0.000 HD +ATOM 1731 H SER A 48 -10.942 0.989 32.794 0.00 0.00 +0.000 HD +ATOM 1732 H LEU A 49 -10.194 -1.651 34.031 0.00 0.00 +0.000 HD +ATOM 1733 H THR A 50 -9.168 -3.033 36.141 0.00 0.00 +0.000 HD +ATOM 1734 H THR A 50 -7.445 -3.533 36.412 0.00 0.00 +0.000 HD +ATOM 1735 H ASP A 51 -10.117 -1.448 37.729 0.00 0.00 +0.000 HD +ATOM 1736 H SER A 53 -11.987 2.159 40.827 0.00 0.00 +0.000 HD +ATOM 1737 H SER A 53 -10.211 3.225 42.069 0.00 0.00 +0.000 HD +ATOM 1738 H LYS A 54 -10.586 3.582 39.197 0.00 0.00 +0.000 HD +ATOM 1739 H LYS A 54 -5.094 1.082 38.081 0.00 0.00 +0.000 HD +ATOM 1740 H LYS A 54 -3.874 2.002 38.743 0.00 0.00 +0.000 HD +ATOM 1741 H LYS A 54 -4.452 2.357 37.222 0.00 0.00 +0.000 HD +ATOM 1742 H LEU A 55 -12.360 4.986 37.491 0.00 0.00 +0.000 HD +ATOM 1743 H ASP A 56 -12.854 7.222 38.635 0.00 0.00 +0.000 HD +ATOM 1744 H SER A 57 -12.057 9.541 37.516 0.00 0.00 +0.000 HD +ATOM 1745 H SER A 57 -10.337 9.712 37.096 0.00 0.00 +0.000 HD +ATOM 1746 H GLY A 58 -13.775 10.047 35.785 0.00 0.00 +0.000 HD +ATOM 1747 H LYS A 59 -16.728 9.793 33.415 0.00 0.00 +0.000 HD +ATOM 1748 H LYS A 59 -17.363 3.149 35.858 0.00 0.00 +0.000 HD +ATOM 1749 H LYS A 59 -16.996 3.849 37.324 0.00 0.00 +0.000 HD +ATOM 1750 H LYS A 59 -16.095 4.222 35.973 0.00 0.00 +0.000 HD +ATOM 1751 H GLU A 60 -16.341 9.979 30.840 0.00 0.00 +0.000 HD +ATOM 1752 H LEU A 61 -15.677 7.661 26.960 0.00 0.00 +0.000 HD +ATOM 1753 H HIS A 62 -12.500 9.899 25.397 0.00 0.00 +0.000 HD +ATOM 1754 H HIS A 62 -15.930 11.427 25.799 0.00 0.00 +0.000 HD +ATOM 1755 H HIS A 62 -14.110 14.968 25.384 0.00 0.00 +0.000 HD +ATOM 1756 H ILE A 63 -12.952 11.119 21.259 0.00 0.00 +0.000 HD +ATOM 1757 H ASN A 64 -10.772 14.757 21.381 0.00 0.00 +0.000 HD +ATOM 1758 H ASN A 64 -14.326 15.296 20.313 0.00 0.00 +0.000 HD +ATOM 1759 H ASN A 64 -15.341 15.221 21.681 0.00 0.00 +0.000 HD +ATOM 1760 H LEU A 65 -12.046 16.654 17.653 0.00 0.00 +0.000 HD +ATOM 1761 H ILE A 66 -9.172 19.881 17.874 0.00 0.00 +0.000 HD +ATOM 1762 H ASN A 68 -7.957 25.976 15.316 0.00 0.00 +0.000 HD +ATOM 1763 H ASN A 68 -10.517 28.646 19.165 0.00 0.00 +0.000 HD +ATOM 1764 H ASN A 68 -10.615 30.335 18.945 0.00 0.00 +0.000 HD +ATOM 1765 H LYS A 69 -9.946 29.064 13.870 0.00 0.00 +0.000 HD +ATOM 1766 H LYS A 69 -10.723 29.211 7.242 0.00 0.00 +0.000 HD +ATOM 1767 H LYS A 69 -10.160 27.667 6.970 0.00 0.00 +0.000 HD +ATOM 1768 H LYS A 69 -9.167 28.803 7.675 0.00 0.00 +0.000 HD +ATOM 1769 H GLN A 70 -9.209 31.284 14.904 0.00 0.00 +0.000 HD +ATOM 1770 H GLN A 70 -8.964 37.253 17.715 0.00 0.00 +0.000 HD +ATOM 1771 H GLN A 70 -10.585 37.375 18.228 0.00 0.00 +0.000 HD +ATOM 1772 H ASP A 71 -7.244 31.053 16.803 0.00 0.00 +0.000 HD +ATOM 1773 H ARG A 72 -5.672 30.548 15.124 0.00 0.00 +0.000 HD +ATOM 1774 H ARG A 72 -1.484 31.595 11.238 0.00 0.00 +0.000 HD +ATOM 1775 H ARG A 72 1.401 30.221 12.746 0.00 0.00 +0.000 HD +ATOM 1776 H ARG A 72 2.373 31.576 12.389 0.00 0.00 +0.000 HD +ATOM 1777 H ARG A 72 -0.144 33.371 10.791 0.00 0.00 +0.000 HD +ATOM 1778 H ARG A 72 1.491 33.367 11.277 0.00 0.00 +0.000 HD +ATOM 1779 H THR A 73 -5.467 27.711 15.825 0.00 0.00 +0.000 HD +ATOM 1780 H THR A 73 -5.857 27.681 18.039 0.00 0.00 +0.000 HD +ATOM 1781 H LEU A 74 -3.530 23.807 16.185 0.00 0.00 +0.000 HD +ATOM 1782 H THR A 75 -6.982 21.691 17.725 0.00 0.00 +0.000 HD +ATOM 1783 H THR A 75 -5.009 22.864 20.817 0.00 0.00 +0.000 HD +ATOM 1784 H ILE A 76 -4.921 18.804 20.152 0.00 0.00 +0.000 HD +ATOM 1785 H VAL A 77 -8.357 16.684 20.919 0.00 0.00 +0.000 HD +ATOM 1786 H ASP A 78 -7.476 14.792 24.894 0.00 0.00 +0.000 HD +ATOM 1787 H THR A 79 -10.198 11.396 25.953 0.00 0.00 +0.000 HD +ATOM 1788 H THR A 79 -11.824 10.974 26.588 0.00 0.00 +0.000 HD +ATOM 1789 H GLY A 80 -7.652 10.806 27.330 0.00 0.00 +0.000 HD +ATOM 1790 H ILE A 81 -5.241 7.515 28.949 0.00 0.00 +0.000 HD +ATOM 1791 H GLY A 82 -3.789 9.925 29.583 0.00 0.00 +0.000 HD +ATOM 1792 H MET A 83 -0.991 12.823 31.486 0.00 0.00 +0.000 HD +ATOM 1793 H THR A 84 2.316 10.926 33.687 0.00 0.00 +0.000 HD +ATOM 1794 H THR A 84 3.704 10.175 34.631 0.00 0.00 +0.000 HD +ATOM 1795 H LYS A 85 3.648 14.124 36.713 0.00 0.00 +0.000 HD +ATOM 1796 H LYS A 85 7.859 19.287 39.944 0.00 0.00 +0.000 HD +ATOM 1797 H LYS A 85 8.906 20.091 38.927 0.00 0.00 +0.000 HD +ATOM 1798 H LYS A 85 9.172 18.490 39.300 0.00 0.00 +0.000 HD +ATOM 1799 H ALA A 86 6.103 12.664 36.640 0.00 0.00 +0.000 HD +ATOM 1800 H ASP A 87 5.891 11.431 34.234 0.00 0.00 +0.000 HD +ATOM 1801 H LEU A 88 6.076 13.487 32.455 0.00 0.00 +0.000 HD +ATOM 1802 H ILE A 89 8.575 14.495 32.837 0.00 0.00 +0.000 HD +ATOM 1803 H ASN A 90 10.358 12.869 32.998 0.00 0.00 +0.000 HD +ATOM 1804 H ASN A 90 12.329 12.282 36.025 0.00 0.00 +0.000 HD +ATOM 1805 H ASN A 90 13.591 13.428 36.082 0.00 0.00 +0.000 HD +ATOM 1806 H ASN A 91 10.089 10.376 32.734 0.00 0.00 +0.000 HD +ATOM 1807 H ASN A 91 6.840 7.954 33.612 0.00 0.00 +0.000 HD +ATOM 1808 H ASN A 91 7.544 7.752 35.152 0.00 0.00 +0.000 HD +ATOM 1809 H LEU A 92 9.046 10.206 29.987 0.00 0.00 +0.000 HD +ATOM 1810 H GLY A 93 10.861 11.047 28.201 0.00 0.00 +0.000 HD +ATOM 1811 H THR A 94 12.750 9.155 28.714 0.00 0.00 +0.000 HD +ATOM 1812 H THR A 94 15.250 5.503 28.990 0.00 0.00 +0.000 HD +ATOM 1813 H ILE A 95 11.838 6.591 27.705 0.00 0.00 +0.000 HD +ATOM 1814 H ALA A 96 11.863 7.701 25.266 0.00 0.00 +0.000 HD +ATOM 1815 H LYS A 97 14.309 7.525 24.420 0.00 0.00 +0.000 HD +ATOM 1816 H LYS A 97 21.326 8.869 26.359 0.00 0.00 +0.000 HD +ATOM 1817 H LYS A 97 22.588 8.073 25.619 0.00 0.00 +0.000 HD +ATOM 1818 H LYS A 97 21.481 7.219 26.524 0.00 0.00 +0.000 HD +ATOM 1819 H SER A 98 15.299 5.012 23.271 0.00 0.00 +0.000 HD +ATOM 1820 H SER A 98 14.342 3.036 23.294 0.00 0.00 +0.000 HD +ATOM 1821 H GLY A 99 13.548 4.589 21.175 0.00 0.00 +0.000 HD +ATOM 1822 H THR A 100 14.225 6.672 19.692 0.00 0.00 +0.000 HD +ATOM 1823 H THR A 100 13.570 9.638 18.739 0.00 0.00 +0.000 HD +ATOM 1824 H LYS A 101 16.964 6.323 18.759 0.00 0.00 +0.000 HD +ATOM 1825 H LYS A 101 22.288 1.114 18.528 0.00 0.00 +0.000 HD +ATOM 1826 H LYS A 101 23.643 1.629 17.708 0.00 0.00 +0.000 HD +ATOM 1827 H LYS A 101 22.133 1.842 17.038 0.00 0.00 +0.000 HD +ATOM 1828 H ALA A 102 16.687 3.594 17.232 0.00 0.00 +0.000 HD +ATOM 1829 H PHE A 103 14.461 4.884 15.345 0.00 0.00 +0.000 HD +ATOM 1830 H MET A 104 16.211 6.806 14.129 0.00 0.00 +0.000 HD +ATOM 1831 H GLU A 105 18.164 5.257 12.997 0.00 0.00 +0.000 HD +ATOM 1832 H ALA A 106 16.433 3.870 11.160 0.00 0.00 +0.000 HD +ATOM 1833 H LEU A 107 15.843 5.795 9.310 0.00 0.00 +0.000 HD +ATOM 1834 H GLN A 108 18.274 6.253 7.866 0.00 0.00 +0.000 HD +ATOM 1835 H GLN A 108 21.745 9.348 6.811 0.00 0.00 +0.000 HD +ATOM 1836 H GLN A 108 23.111 9.301 7.832 0.00 0.00 +0.000 HD +ATOM 1837 H ALA A 109 18.436 4.587 4.066 0.00 0.00 +0.000 HD +ATOM 1838 H GLY A 110 17.145 4.754 4.162 0.00 0.00 +0.000 HD +ATOM 1839 H ALA A 111 14.646 4.204 5.255 0.00 0.00 +0.000 HD +ATOM 1840 H ASP A 112 10.201 5.562 5.353 0.00 0.00 +0.000 HD +ATOM 1841 H ILE A 113 10.071 10.051 5.740 0.00 0.00 +0.000 HD +ATOM 1842 H SER A 114 7.448 9.091 6.229 0.00 0.00 +0.000 HD +ATOM 1843 H SER A 114 6.192 7.323 5.243 0.00 0.00 +0.000 HD +ATOM 1844 H MET A 115 7.670 7.071 8.054 0.00 0.00 +0.000 HD +ATOM 1845 H ILE A 116 7.428 7.712 10.495 0.00 0.00 +0.000 HD +ATOM 1846 H GLY A 117 5.589 6.640 12.506 0.00 0.00 +0.000 HD +ATOM 1847 H GLN A 118 6.168 3.957 12.989 0.00 0.00 +0.000 HD +ATOM 1848 H GLN A 118 5.727 2.428 9.718 0.00 0.00 +0.000 HD +ATOM 1849 H GLN A 118 6.331 1.191 8.712 0.00 0.00 +0.000 HD +ATOM 1850 H PHE A 119 7.793 4.308 15.172 0.00 0.00 +0.000 HD +ATOM 1851 H GLY A 120 7.149 4.190 17.281 0.00 0.00 +0.000 HD +ATOM 1852 H VAL A 121 8.142 6.718 17.549 0.00 0.00 +0.000 HD +ATOM 1853 H GLY A 122 5.932 8.126 17.668 0.00 0.00 +0.000 HD +ATOM 1854 H PHE A 123 5.090 10.491 18.777 0.00 0.00 +0.000 HD +ATOM 1855 H TYR A 124 7.059 12.581 17.938 0.00 0.00 +0.000 HD +ATOM 1856 H TYR A 124 10.504 14.880 23.338 0.00 0.00 +0.000 HD +ATOM 1857 H SER A 125 6.113 13.169 15.458 0.00 0.00 +0.000 HD +ATOM 1858 H SER A 125 3.917 12.905 14.840 0.00 0.00 +0.000 HD +ATOM 1859 H ALA A 126 4.609 15.412 15.803 0.00 0.00 +0.000 HD +ATOM 1860 H TYR A 127 6.338 17.524 15.113 0.00 0.00 +0.000 HD +ATOM 1861 H TYR A 127 7.394 21.789 20.664 0.00 0.00 +0.000 HD +ATOM 1862 H LEU A 128 5.890 17.927 12.528 0.00 0.00 +0.000 HD +ATOM 1863 H VAL A 129 4.154 19.779 12.049 0.00 0.00 +0.000 HD +ATOM 1864 H ALA A 130 4.098 21.372 13.393 0.00 0.00 +0.000 HD +ATOM 1865 H GLU A 131 3.956 25.670 14.722 0.00 0.00 +0.000 HD +ATOM 1866 H LYS A 132 4.370 25.414 17.050 0.00 0.00 +0.000 HD +ATOM 1867 H LYS A 132 3.884 29.754 23.295 0.00 0.00 +0.000 HD +ATOM 1868 H LYS A 132 2.882 30.288 22.075 0.00 0.00 +0.000 HD +ATOM 1869 H LYS A 132 4.536 30.363 21.888 0.00 0.00 +0.000 HD +ATOM 1870 H VAL A 133 5.365 23.221 20.467 0.00 0.00 +0.000 HD +ATOM 1871 H THR A 134 1.354 22.744 21.993 0.00 0.00 +0.000 HD +ATOM 1872 H THR A 134 2.500 25.399 24.032 0.00 0.00 +0.000 HD +ATOM 1873 H VAL A 135 2.239 21.239 26.031 0.00 0.00 +0.000 HD +ATOM 1874 H ILE A 136 -1.748 19.883 26.625 0.00 0.00 +0.000 HD +ATOM 1875 H THR A 137 -1.485 18.784 31.029 0.00 0.00 +0.000 HD +ATOM 1876 H THR A 137 -1.618 14.292 31.319 0.00 0.00 +0.000 HD +ATOM 1877 H LYS A 138 -3.831 15.196 31.738 0.00 0.00 +0.000 HD +ATOM 1878 H LYS A 138 -5.783 14.009 37.936 0.00 0.00 +0.000 HD +ATOM 1879 H LYS A 138 -5.775 14.472 39.536 0.00 0.00 +0.000 HD +ATOM 1880 H LYS A 138 -4.354 14.450 38.667 0.00 0.00 +0.000 HD +ATOM 1881 H HIS A 139 -2.237 13.830 35.185 0.00 0.00 +0.000 HD +ATOM 1882 H HIS A 139 -2.117 9.496 37.333 0.00 0.00 +0.000 HD +ATOM 1883 H HIS A 139 -0.908 6.856 34.577 0.00 0.00 +0.000 HD +ATOM 1884 H ASN A 140 -4.687 10.158 36.130 0.00 0.00 +0.000 HD +ATOM 1885 H ASN A 140 -6.753 6.938 37.599 0.00 0.00 +0.000 HD +ATOM 1886 H ASN A 140 -8.260 7.493 37.024 0.00 0.00 +0.000 HD +ATOM 1887 H ASP A 141 -2.534 9.898 38.394 0.00 0.00 +0.000 HD +ATOM 1888 H ASP A 142 -2.300 12.454 39.312 0.00 0.00 +0.000 HD +ATOM 1889 H GLU A 143 0.201 16.067 39.656 0.00 0.00 +0.000 HD +ATOM 1890 H GLN A 144 -2.711 19.215 37.991 0.00 0.00 +0.000 HD +ATOM 1891 H GLN A 144 -4.751 22.284 33.022 0.00 0.00 +0.000 HD +ATOM 1892 H GLN A 144 -6.435 22.051 33.159 0.00 0.00 +0.000 HD +ATOM 1893 H TYR A 145 -0.833 18.799 33.876 0.00 0.00 +0.000 HD +ATOM 1894 H TYR A 145 3.643 17.693 39.731 0.00 0.00 +0.000 HD +ATOM 1895 H ALA A 146 1.925 22.118 32.925 0.00 0.00 +0.000 HD +ATOM 1896 H TRP A 147 2.622 20.606 29.168 0.00 0.00 +0.000 HD +ATOM 1897 H TRP A 147 8.847 17.787 26.989 0.00 0.00 +0.000 HD +ATOM 1898 H GLU A 148 6.437 22.523 27.674 0.00 0.00 +0.000 HD +ATOM 1899 H SER A 149 6.332 22.845 23.487 0.00 0.00 +0.000 HD +ATOM 1900 H SER A 149 10.215 22.455 21.642 0.00 0.00 +0.000 HD +ATOM 1901 H SER A 150 9.777 25.084 22.157 0.00 0.00 +0.000 HD +ATOM 1902 H SER A 150 7.564 27.189 19.975 0.00 0.00 +0.000 HD +ATOM 1903 H ALA A 151 10.224 22.894 20.367 0.00 0.00 +0.000 HD +ATOM 1904 H GLY A 152 14.372 23.441 18.365 0.00 0.00 +0.000 HD +ATOM 1905 H GLY A 153 15.228 22.422 20.751 0.00 0.00 +0.000 HD +ATOM 1906 H SER A 154 14.832 23.366 23.074 0.00 0.00 +0.000 HD +ATOM 1907 H SER A 154 14.635 25.439 24.291 0.00 0.00 +0.000 HD +ATOM 1908 H PHE A 155 13.344 22.252 27.106 0.00 0.00 +0.000 HD +ATOM 1909 H THR A 156 9.109 23.411 27.560 0.00 0.00 +0.000 HD +ATOM 1910 H THR A 156 7.886 25.093 27.910 0.00 0.00 +0.000 HD +ATOM 1911 H VAL A 157 8.978 23.191 32.032 0.00 0.00 +0.000 HD +ATOM 1912 H ARG A 158 4.797 23.158 32.965 0.00 0.00 +0.000 HD +ATOM 1913 H ARG A 158 2.511 27.185 30.894 0.00 0.00 +0.000 HD +ATOM 1914 H ARG A 158 0.796 26.962 33.945 0.00 0.00 +0.000 HD +ATOM 1915 H ARG A 158 -0.739 26.831 33.213 0.00 0.00 +0.000 HD +ATOM 1916 H ARG A 158 0.452 27.014 29.950 0.00 0.00 +0.000 HD +ATOM 1917 H ARG A 158 -0.935 26.861 30.930 0.00 0.00 +0.000 HD +ATOM 1918 H THR A 159 3.870 23.918 37.181 0.00 0.00 +0.000 HD +ATOM 1919 H THR A 159 2.624 24.813 38.682 0.00 0.00 +0.000 HD +ATOM 1920 H ASP A 160 -0.308 22.554 35.716 0.00 0.00 +0.000 HD +ATOM 1921 H THR A 161 -1.785 26.685 35.531 0.00 0.00 +0.000 HD +ATOM 1922 H THR A 161 -1.730 28.564 36.351 0.00 0.00 +0.000 HD +ATOM 1923 H GLY A 162 -3.757 26.559 34.175 0.00 0.00 +0.000 HD +ATOM 1924 H GLU A 163 -7.882 26.654 32.268 0.00 0.00 +0.000 HD +ATOM 1925 H MET A 165 -8.189 19.509 34.256 0.00 0.00 +0.000 HD +ATOM 1926 H GLY A 166 -9.535 17.833 34.960 0.00 0.00 +0.000 HD +ATOM 1927 H ARG A 167 -9.745 14.752 32.726 0.00 0.00 +0.000 HD +ATOM 1928 H ARG A 167 -8.791 9.304 31.511 0.00 0.00 +0.000 HD +ATOM 1929 H ARG A 167 -10.370 9.134 34.615 0.00 0.00 +0.000 HD +ATOM 1930 H ARG A 167 -11.929 8.979 33.943 0.00 0.00 +0.000 HD +ATOM 1931 H ARG A 167 -10.873 9.067 30.628 0.00 0.00 +0.000 HD +ATOM 1932 H ARG A 167 -12.223 8.940 31.663 0.00 0.00 +0.000 HD +ATOM 1933 H GLY A 168 -6.051 13.175 31.795 0.00 0.00 +0.000 HD +ATOM 1934 H THR A 169 -6.260 14.386 27.537 0.00 0.00 +0.000 HD +ATOM 1935 H THR A 169 -2.333 13.936 28.452 0.00 0.00 +0.000 HD +ATOM 1936 H LYS A 170 -3.875 17.693 26.966 0.00 0.00 +0.000 HD +ATOM 1937 H LYS A 170 -7.381 23.507 27.336 0.00 0.00 +0.000 HD +ATOM 1938 H LYS A 170 -6.989 24.062 25.815 0.00 0.00 +0.000 HD +ATOM 1939 H LYS A 170 -5.827 23.336 26.761 0.00 0.00 +0.000 HD +ATOM 1940 H VAL A 171 -3.926 17.875 22.668 0.00 0.00 +0.000 HD +ATOM 1941 H ILE A 172 -1.155 21.062 22.626 0.00 0.00 +0.000 HD +ATOM 1942 H LEU A 173 -2.332 21.992 18.629 0.00 0.00 +0.000 HD +ATOM 1943 H HIS A 174 1.144 24.435 18.218 0.00 0.00 +0.000 HD +ATOM 1944 H HIS A 174 0.614 26.387 22.496 0.00 0.00 +0.000 HD +ATOM 1945 H LEU A 175 -0.645 26.523 14.882 0.00 0.00 +0.000 HD +ATOM 1946 H LYS A 176 2.627 25.465 11.798 0.00 0.00 +0.000 HD +ATOM 1947 H LYS A 176 7.747 22.675 9.204 0.00 0.00 +0.000 HD +ATOM 1948 H LYS A 176 8.352 22.261 10.700 0.00 0.00 +0.000 HD +ATOM 1949 H LYS A 176 8.725 23.740 10.031 0.00 0.00 +0.000 HD +ATOM 1950 H GLU A 177 3.548 29.636 10.179 0.00 0.00 +0.000 HD +ATOM 1951 H ASP A 178 3.165 28.344 7.336 0.00 0.00 +0.000 HD +ATOM 1952 H GLN A 179 1.016 26.962 7.802 0.00 0.00 +0.000 HD +ATOM 1953 H GLN A 179 0.990 21.943 7.020 0.00 0.00 +0.000 HD +ATOM 1954 H GLN A 179 1.750 21.791 5.501 0.00 0.00 +0.000 HD +ATOM 1955 H THR A 180 -1.322 27.031 7.219 0.00 0.00 +0.000 HD +ATOM 1956 H THR A 180 -2.415 28.381 6.328 0.00 0.00 +0.000 HD +ATOM 1957 H GLU A 181 -2.912 24.932 6.079 0.00 0.00 +0.000 HD +ATOM 1958 H TYR A 182 -3.775 23.220 7.922 0.00 0.00 +0.000 HD +ATOM 1959 H TYR A 182 -0.957 17.864 5.172 0.00 0.00 +0.000 HD +ATOM 1960 H LEU A 183 -6.057 24.120 8.817 0.00 0.00 +0.000 HD +ATOM 1961 H GLU A 184 -7.987 23.313 7.935 0.00 0.00 +0.000 HD +ATOM 1962 H GLU A 185 -12.506 23.297 7.411 0.00 0.00 +0.000 HD +ATOM 1963 H ARG A 186 -13.098 21.316 5.556 0.00 0.00 +0.000 HD +ATOM 1964 H ARG A 186 -10.805 23.395 2.533 0.00 0.00 +0.000 HD +ATOM 1965 H ARG A 186 -13.423 23.237 0.227 0.00 0.00 +0.000 HD +ATOM 1966 H ARG A 186 -12.652 24.258 -0.901 0.00 0.00 +0.000 HD +ATOM 1967 H ARG A 186 -9.803 24.753 1.031 0.00 0.00 +0.000 HD +ATOM 1968 H ARG A 186 -10.581 25.125 -0.441 0.00 0.00 +0.000 HD +ATOM 1969 H ARG A 187 -10.612 20.369 5.318 0.00 0.00 +0.000 HD +ATOM 1970 H ARG A 187 -4.205 19.338 3.931 0.00 0.00 +0.000 HD +ATOM 1971 H ARG A 187 -5.959 16.385 3.302 0.00 0.00 +0.000 HD +ATOM 1972 H ARG A 187 -4.548 15.475 3.004 0.00 0.00 +0.000 HD +ATOM 1973 H ARG A 187 -2.344 18.089 3.570 0.00 0.00 +0.000 HD +ATOM 1974 H ARG A 187 -2.496 16.441 3.156 0.00 0.00 +0.000 HD +ATOM 1975 H ILE A 188 -9.815 19.152 7.574 0.00 0.00 +0.000 HD +ATOM 1976 H LYS A 189 -11.724 17.145 7.784 0.00 0.00 +0.000 HD +ATOM 1977 H LYS A 189 -16.337 18.349 7.860 0.00 0.00 +0.000 HD +ATOM 1978 H LYS A 189 -18.001 18.358 7.945 0.00 0.00 +0.000 HD +ATOM 1979 H LYS A 189 -17.243 18.247 6.466 0.00 0.00 +0.000 HD +ATOM 1980 H GLU A 190 -11.241 15.672 5.392 0.00 0.00 +0.000 HD +ATOM 1981 H ILE A 191 -8.431 14.678 6.207 0.00 0.00 +0.000 HD +ATOM 1982 H VAL A 192 -9.002 13.269 8.578 0.00 0.00 +0.000 HD +ATOM 1983 H LYS A 193 -10.641 11.355 7.384 0.00 0.00 +0.000 HD +ATOM 1984 H LYS A 193 -15.878 7.868 3.448 0.00 0.00 +0.000 HD +ATOM 1985 H LYS A 193 -15.648 7.712 1.806 0.00 0.00 +0.000 HD +ATOM 1986 H LYS A 193 -15.930 9.214 2.469 0.00 0.00 +0.000 HD +ATOM 1987 H LYS A 194 -8.918 10.053 5.910 0.00 0.00 +0.000 HD +ATOM 1988 H LYS A 194 -3.894 11.041 0.409 0.00 0.00 +0.000 HD +ATOM 1989 H LYS A 194 -2.568 10.038 0.500 0.00 0.00 +0.000 HD +ATOM 1990 H LYS A 194 -2.815 11.201 1.667 0.00 0.00 +0.000 HD +ATOM 1991 H HIS A 195 -7.153 8.799 7.544 0.00 0.00 +0.000 HD +ATOM 1992 H HIS A 195 -2.965 7.057 6.477 0.00 0.00 +0.000 HD +ATOM 1993 H HIS A 195 -2.523 10.729 4.931 0.00 0.00 +0.000 HD +ATOM 1994 H SER A 196 -7.880 7.911 9.185 0.00 0.00 +0.000 HD +ATOM 1995 H SER A 196 -5.766 8.130 12.561 0.00 0.00 +0.000 HD +ATOM 1996 H GLN A 197 -9.027 5.771 9.472 0.00 0.00 +0.000 HD +ATOM 1997 H GLN A 197 -10.470 3.796 5.574 0.00 0.00 +0.000 HD +ATOM 1998 H GLN A 197 -8.793 4.033 5.378 0.00 0.00 +0.000 HD +ATOM 1999 H PHE A 198 -9.628 3.861 11.356 0.00 0.00 +0.000 HD +ATOM 2000 H ILE A 199 -10.571 4.677 13.701 0.00 0.00 +0.000 HD +ATOM 2001 H GLY A 200 -10.338 2.944 18.011 0.00 0.00 +0.000 HD +ATOM 2002 H TYR A 201 -12.577 5.137 18.466 0.00 0.00 +0.000 HD +ATOM 2003 H TYR A 201 -10.299 2.216 25.085 0.00 0.00 +0.000 HD +ATOM 2004 H ILE A 203 -14.918 9.720 16.842 0.00 0.00 +0.000 HD +ATOM 2005 H THR A 204 -14.228 13.551 18.400 0.00 0.00 +0.000 HD +ATOM 2006 H THR A 204 -17.654 13.654 18.203 0.00 0.00 +0.000 HD +ATOM 2007 H LEU A 205 -15.592 15.464 14.704 0.00 0.00 +0.000 HD +ATOM 2008 H PHE A 206 -14.068 18.985 16.331 0.00 0.00 +0.000 HD +ATOM 2009 H VAL A 207 -17.110 22.272 15.158 0.00 0.00 +0.000 HD +ATOM 2010 H GLU A 208 -15.244 25.462 12.448 0.00 0.00 +0.000 HD +ATOM 2011 H LYS A 209 -18.481 28.742 14.178 0.00 0.00 +0.000 HD +ATOM 2012 H LYS A 209 -18.499 32.857 11.236 0.00 0.00 +0.000 HD +ATOM 2013 H LYS A 209 -18.123 32.614 9.631 0.00 0.00 +0.000 HD +ATOM 2014 H LYS A 209 -17.143 33.570 10.581 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 1 4.778 29.512 37.657 0.00 0.00 -0.410 OA +ATOM 2 H HOH 1 5.748 29.512 37.657 0.00 0.00 +0.000 HD +ATOM 3 H HOH 1 4.455 28.636 37.919 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 2 12.988 28.364 33.758 0.00 0.00 -0.410 OA +ATOM 2 H HOH 2 13.958 28.364 33.758 0.00 0.00 +0.000 HD +ATOM 3 H HOH 2 12.665 28.336 34.672 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 3 11.954 19.365 38.208 0.00 0.00 -0.410 OA +ATOM 2 H HOH 3 12.924 19.365 38.208 0.00 0.00 +0.000 HD +ATOM 3 H HOH 3 11.631 19.612 39.089 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 4 7.896 22.666 36.690 0.00 0.00 -0.410 OA +ATOM 2 H HOH 4 8.866 22.666 36.690 0.00 0.00 +0.000 HD +ATOM 3 H HOH 4 7.573 22.626 37.604 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 5 12.472 28.761 29.185 0.00 0.00 -0.410 OA +ATOM 2 H HOH 5 13.442 28.761 29.185 0.00 0.00 +0.000 HD +ATOM 3 H HOH 5 12.149 29.401 29.839 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 6 21.069 17.158 26.967 0.00 0.00 -0.410 OA +ATOM 2 H HOH 6 22.039 17.158 26.967 0.00 0.00 +0.000 HD +ATOM 3 H HOH 6 20.746 16.272 27.194 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 7 8.951 29.790 27.688 0.00 0.00 -0.410 OA +ATOM 2 H HOH 7 9.921 29.790 27.688 0.00 0.00 +0.000 HD +ATOM 3 H HOH 7 8.628 29.424 26.850 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 8 14.352 14.367 26.438 0.00 0.00 -0.410 OA +ATOM 2 H HOH 8 15.322 14.367 26.438 0.00 0.00 +0.000 HD +ATOM 3 H HOH 8 14.029 13.930 27.241 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 9 17.637 8.274 28.623 0.00 0.00 -0.410 OA +ATOM 2 H HOH 9 18.607 8.274 28.623 0.00 0.00 +0.000 HD +ATOM 3 H HOH 9 17.314 7.781 27.853 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 10 14.976 13.929 25.643 0.00 0.00 -0.410 OA +ATOM 2 H HOH 10 15.946 13.929 25.643 0.00 0.00 +0.000 HD +ATOM 3 H HOH 10 14.653 14.749 26.049 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 11 21.704 17.297 19.307 0.00 0.00 -0.410 OA +ATOM 2 H HOH 11 22.674 17.297 19.307 0.00 0.00 +0.000 HD +ATOM 3 H HOH 11 21.381 17.967 18.685 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 12 21.846 14.362 25.838 0.00 0.00 -0.410 OA +ATOM 2 H HOH 12 22.816 14.362 25.838 0.00 0.00 +0.000 HD +ATOM 3 H HOH 12 21.523 13.485 26.098 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 13 21.449 19.049 22.151 0.00 0.00 -0.410 OA +ATOM 2 H HOH 13 22.419 19.049 22.151 0.00 0.00 +0.000 HD +ATOM 3 H HOH 13 21.126 19.942 22.346 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 14 24.152 10.961 25.480 0.00 0.00 -0.410 OA +ATOM 2 H HOH 14 25.122 10.961 25.480 0.00 0.00 +0.000 HD +ATOM 3 H HOH 14 23.829 11.342 24.649 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 15 21.287 11.190 25.729 0.00 0.00 -0.410 OA +ATOM 2 H HOH 15 22.257 11.190 25.729 0.00 0.00 +0.000 HD +ATOM 3 H HOH 15 20.964 11.304 26.636 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 16 16.164 20.546 18.117 0.00 0.00 -0.410 OA +ATOM 2 H HOH 16 17.134 20.546 18.117 0.00 0.00 +0.000 HD +ATOM 3 H HOH 16 15.841 21.168 18.788 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 17 19.130 16.583 12.799 0.00 0.00 -0.410 OA +ATOM 2 H HOH 17 20.100 16.583 12.799 0.00 0.00 +0.000 HD +ATOM 3 H HOH 17 18.807 17.002 13.612 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 18 10.833 21.983 3.687 0.00 0.00 -0.410 OA +ATOM 2 H HOH 18 11.803 21.983 3.687 0.00 0.00 +0.000 HD +ATOM 3 H HOH 18 10.510 21.188 3.234 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 19 15.996 19.235 -0.248 0.00 0.00 -0.410 OA +ATOM 2 H HOH 19 16.966 19.235 -0.248 0.00 0.00 +0.000 HD +ATOM 3 H HOH 19 15.673 19.866 -0.910 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 20 7.102 21.165 2.242 0.00 0.00 -0.410 OA +ATOM 2 H HOH 20 8.072 21.165 2.242 0.00 0.00 +0.000 HD +ATOM 3 H HOH 20 6.779 21.578 3.058 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 21 -10.516 22.938 24.740 0.00 0.00 -0.410 OA +ATOM 2 H HOH 21 -9.546 22.938 24.740 0.00 0.00 +0.000 HD +ATOM 3 H HOH 21 -10.839 22.170 24.243 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 22 10.194 17.165 7.273 0.00 0.00 -0.410 OA +ATOM 2 H HOH 22 11.164 17.165 7.273 0.00 0.00 +0.000 HD +ATOM 3 H HOH 22 9.871 17.314 6.371 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 23 8.950 20.352 8.786 0.00 0.00 -0.410 OA +ATOM 2 H HOH 23 9.920 20.352 8.786 0.00 0.00 +0.000 HD +ATOM 3 H HOH 23 8.627 19.931 7.974 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 24 -1.109 4.738 13.481 0.00 0.00 -0.410 OA +ATOM 2 H HOH 24 -0.139 4.738 13.481 0.00 0.00 +0.000 HD +ATOM 3 H HOH 24 -1.432 3.982 13.996 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 25 10.220 23.215 8.502 0.00 0.00 -0.410 OA +ATOM 2 H HOH 25 11.190 23.215 8.502 0.00 0.00 +0.000 HD +ATOM 3 H HOH 25 9.897 22.536 7.889 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 26 18.647 18.276 10.596 0.00 0.00 -0.410 OA +ATOM 2 H HOH 26 19.617 18.276 10.596 0.00 0.00 +0.000 HD +ATOM 3 H HOH 26 18.324 19.019 10.063 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 27 -0.647 6.105 26.836 0.00 0.00 -0.410 OA +ATOM 2 H HOH 27 0.323 6.105 26.836 0.00 0.00 +0.000 HD +ATOM 3 H HOH 27 -0.970 7.019 26.820 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 28 -0.489 2.162 14.886 0.00 0.00 -0.410 OA +ATOM 2 H HOH 28 0.481 2.162 14.886 0.00 0.00 +0.000 HD +ATOM 3 H HOH 28 -0.812 2.760 14.194 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 29 -0.358 1.243 17.523 0.00 0.00 -0.410 OA +ATOM 2 H HOH 29 0.612 1.243 17.523 0.00 0.00 +0.000 HD +ATOM 3 H HOH 29 -0.681 0.516 18.078 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 30 -0.833 -0.613 28.526 0.00 0.00 -0.410 OA +ATOM 2 H HOH 30 0.137 -0.613 28.526 0.00 0.00 +0.000 HD +ATOM 3 H HOH 30 -1.156 -1.285 29.146 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 31 10.445 20.730 5.962 0.00 0.00 -0.410 OA +ATOM 2 H HOH 31 11.415 20.730 5.962 0.00 0.00 +0.000 HD +ATOM 3 H HOH 31 10.122 20.072 6.597 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 32 -5.870 -2.878 25.987 0.00 0.00 -0.410 OA +ATOM 2 H HOH 32 -4.900 -2.878 25.987 0.00 0.00 +0.000 HD +ATOM 3 H HOH 32 -6.193 -1.972 25.861 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 33 -5.285 -1.029 18.112 0.00 0.00 -0.410 OA +ATOM 2 H HOH 33 -4.315 -1.029 18.112 0.00 0.00 +0.000 HD +ATOM 3 H HOH 33 -5.608 -0.947 19.023 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 34 -7.052 -3.416 23.234 0.00 0.00 -0.410 OA +ATOM 2 H HOH 34 -6.082 -3.416 23.234 0.00 0.00 +0.000 HD +ATOM 3 H HOH 34 -7.375 -4.027 22.553 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 35 15.871 17.512 2.730 0.00 0.00 -0.410 OA +ATOM 2 H HOH 35 16.841 17.512 2.730 0.00 0.00 +0.000 HD +ATOM 3 H HOH 35 15.548 18.274 2.225 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 36 0.549 3.645 26.292 0.00 0.00 -0.410 OA +ATOM 2 H HOH 36 1.519 3.645 26.292 0.00 0.00 +0.000 HD +ATOM 3 H HOH 36 0.226 4.368 25.731 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 37 8.086 18.406 6.168 0.00 0.00 -0.410 OA +ATOM 2 H HOH 37 9.056 18.406 6.168 0.00 0.00 +0.000 HD +ATOM 3 H HOH 37 7.763 17.892 6.924 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 38 9.030 19.846 3.612 0.00 0.00 -0.410 OA +ATOM 2 H HOH 38 10.000 19.846 3.612 0.00 0.00 +0.000 HD +ATOM 3 H HOH 38 8.707 19.186 4.245 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 39 5.372 9.342 2.355 0.00 0.00 -0.410 OA +ATOM 2 H HOH 39 6.342 9.342 2.355 0.00 0.00 +0.000 HD +ATOM 3 H HOH 39 5.049 9.835 1.585 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 40 -15.745 1.778 27.329 0.00 0.00 -0.410 OA +ATOM 2 H HOH 40 -14.775 1.778 27.329 0.00 0.00 +0.000 HD +ATOM 3 H HOH 40 -16.068 1.161 26.654 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 41 -4.125 -2.574 35.456 0.00 0.00 -0.410 OA +ATOM 2 H HOH 41 -3.155 -2.574 35.456 0.00 0.00 +0.000 HD +ATOM 3 H HOH 41 -4.448 -2.045 34.710 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 42 0.387 16.601 3.168 0.00 0.00 -0.410 OA +ATOM 2 H HOH 42 1.357 16.601 3.168 0.00 0.00 +0.000 HD +ATOM 3 H HOH 42 0.064 15.696 3.038 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 43 5.973 20.507 -0.380 0.00 0.00 -0.410 OA +ATOM 2 H HOH 43 6.943 20.507 -0.380 0.00 0.00 +0.000 HD +ATOM 3 H HOH 43 5.650 19.672 -0.753 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 44 3.074 19.618 2.660 0.00 0.00 -0.410 OA +ATOM 2 H HOH 44 4.044 19.618 2.660 0.00 0.00 +0.000 HD +ATOM 3 H HOH 44 2.751 19.184 3.465 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 45 1.847 17.366 0.103 0.00 0.00 -0.410 OA +ATOM 2 H HOH 45 2.817 17.366 0.103 0.00 0.00 +0.000 HD +ATOM 3 H HOH 45 1.524 17.341 -0.811 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 46 -0.654 10.404 3.454 0.00 0.00 -0.410 OA +ATOM 2 H HOH 46 0.316 10.404 3.454 0.00 0.00 +0.000 HD +ATOM 3 H HOH 46 -0.977 10.997 4.150 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 47 1.109 8.142 4.238 0.00 0.00 -0.410 OA +ATOM 2 H HOH 47 2.079 8.142 4.238 0.00 0.00 +0.000 HD +ATOM 3 H HOH 47 0.786 8.270 3.332 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 48 8.191 22.748 6.787 0.00 0.00 -0.410 OA +ATOM 2 H HOH 48 9.161 22.748 6.787 0.00 0.00 +0.000 HD +ATOM 3 H HOH 48 7.868 22.855 7.695 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 49 -2.850 11.536 9.304 0.00 0.00 -0.410 OA +ATOM 2 H HOH 49 -1.880 11.536 9.304 0.00 0.00 +0.000 HD +ATOM 3 H HOH 49 -3.173 12.015 10.083 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 50 -2.544 14.965 0.229 0.00 0.00 -0.410 OA +ATOM 2 H HOH 50 -1.574 14.965 0.229 0.00 0.00 +0.000 HD +ATOM 3 H HOH 50 -2.867 15.820 -0.095 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 51 -17.988 11.450 21.853 0.00 0.00 -0.410 OA +ATOM 2 H HOH 51 -17.018 11.450 21.853 0.00 0.00 +0.000 HD +ATOM 3 H HOH 51 -18.311 11.984 21.111 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 52 -11.345 17.007 28.556 0.00 0.00 -0.410 OA +ATOM 2 H HOH 52 -10.375 17.007 28.556 0.00 0.00 +0.000 HD +ATOM 3 H HOH 52 -11.668 17.529 27.805 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 53 -13.576 15.242 30.504 0.00 0.00 -0.410 OA +ATOM 2 H HOH 53 -12.606 15.242 30.504 0.00 0.00 +0.000 HD +ATOM 3 H HOH 53 -13.899 16.145 30.648 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 54 -11.137 20.856 25.299 0.00 0.00 -0.410 OA +ATOM 2 H HOH 54 -10.167 20.856 25.299 0.00 0.00 +0.000 HD +ATOM 3 H HOH 54 -11.460 20.134 25.860 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 55 -4.219 26.459 27.410 0.00 0.00 -0.410 OA +ATOM 2 H HOH 55 -3.249 26.459 27.410 0.00 0.00 +0.000 HD +ATOM 3 H HOH 55 -4.542 25.560 27.580 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 56 -9.154 26.071 20.731 0.00 0.00 -0.410 OA +ATOM 2 H HOH 56 -8.184 26.071 20.731 0.00 0.00 +0.000 HD +ATOM 3 H HOH 56 -9.477 25.274 21.179 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 57 -6.642 30.380 8.521 0.00 0.00 -0.410 OA +ATOM 2 H HOH 57 -5.672 30.380 8.521 0.00 0.00 +0.000 HD +ATOM 3 H HOH 57 -6.965 30.008 7.686 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 58 -15.066 7.151 7.617 0.00 0.00 -0.410 OA +ATOM 2 H HOH 58 -14.096 7.151 7.617 0.00 0.00 +0.000 HD +ATOM 3 H HOH 58 -15.389 7.924 7.129 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 59 1.315 5.529 14.331 0.00 0.00 -0.410 OA +ATOM 2 H HOH 59 2.285 5.529 14.331 0.00 0.00 +0.000 HD +ATOM 3 H HOH 59 0.992 4.615 14.323 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 60 2.342 7.700 17.038 0.00 0.00 -0.410 OA +ATOM 2 H HOH 60 3.312 7.700 17.038 0.00 0.00 +0.000 HD +ATOM 3 H HOH 60 2.019 7.193 17.799 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 61 -3.283 28.168 22.787 0.00 0.00 -0.410 OA +ATOM 2 H HOH 61 -2.313 28.168 22.787 0.00 0.00 +0.000 HD +ATOM 3 H HOH 61 -3.606 29.040 23.063 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 62 -9.135 24.293 23.245 0.00 0.00 -0.410 OA +ATOM 2 H HOH 62 -8.165 24.293 23.245 0.00 0.00 +0.000 HD +ATOM 3 H HOH 62 -9.458 24.733 22.443 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 63 -2.425 13.103 21.146 0.00 0.00 -0.410 OA +ATOM 2 H HOH 63 -1.455 13.103 21.146 0.00 0.00 +0.000 HD +ATOM 3 H HOH 63 -2.748 13.553 21.942 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 64 -9.411 19.344 28.268 0.00 0.00 -0.410 OA +ATOM 2 H HOH 64 -8.441 19.344 28.268 0.00 0.00 +0.000 HD +ATOM 3 H HOH 64 -9.734 18.964 29.100 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 65 0.577 5.674 18.958 0.00 0.00 -0.410 OA +ATOM 2 H HOH 65 1.547 5.674 18.958 0.00 0.00 +0.000 HD +ATOM 3 H HOH 65 0.254 4.761 19.018 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 66 -3.783 3.367 16.749 0.00 0.00 -0.410 OA +ATOM 2 H HOH 66 -2.813 3.367 16.749 0.00 0.00 +0.000 HD +ATOM 3 H HOH 66 -4.106 2.797 17.464 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 67 1.807 4.635 16.776 0.00 0.00 -0.410 OA +ATOM 2 H HOH 67 2.777 4.635 16.776 0.00 0.00 +0.000 HD +ATOM 3 H HOH 67 1.484 4.528 15.868 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 68 -0.188 7.263 24.146 0.00 0.00 -0.410 OA +ATOM 2 H HOH 68 0.782 7.263 24.146 0.00 0.00 +0.000 HD +ATOM 3 H HOH 68 -0.511 7.920 24.783 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 69 7.422 13.532 39.634 0.00 0.00 -0.410 OA +ATOM 2 H HOH 69 8.392 13.532 39.634 0.00 0.00 +0.000 HD +ATOM 3 H HOH 69 7.099 14.445 39.579 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 70 -5.058 2.351 20.664 0.00 0.00 -0.410 OA +ATOM 2 H HOH 70 -4.088 2.351 20.664 0.00 0.00 +0.000 HD +ATOM 3 H HOH 70 -5.381 1.631 21.228 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 71 1.191 5.297 22.486 0.00 0.00 -0.410 OA +ATOM 2 H HOH 71 2.161 5.297 22.486 0.00 0.00 +0.000 HD +ATOM 3 H HOH 71 0.868 4.503 22.033 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 72 -1.990 1.629 18.051 0.00 0.00 -0.410 OA +ATOM 2 H HOH 72 -1.020 1.629 18.051 0.00 0.00 +0.000 HD +ATOM 3 H HOH 72 -2.313 0.936 18.648 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 73 -2.646 0.813 25.907 0.00 0.00 -0.410 OA +ATOM 2 H HOH 73 -1.676 0.813 25.907 0.00 0.00 +0.000 HD +ATOM 3 H HOH 73 -2.969 -0.093 26.033 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 74 19.258 1.837 21.178 0.00 0.00 -0.410 OA +ATOM 2 H HOH 74 20.228 1.837 21.178 0.00 0.00 +0.000 HD +ATOM 3 H HOH 74 18.935 2.386 21.910 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 75 17.614 0.300 24.241 0.00 0.00 -0.410 OA +ATOM 2 H HOH 75 18.584 0.300 24.241 0.00 0.00 +0.000 HD +ATOM 3 H HOH 75 17.291 0.443 25.144 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 76 19.881 4.514 22.700 0.00 0.00 -0.410 OA +ATOM 2 H HOH 76 20.851 4.514 22.700 0.00 0.00 +0.000 HD +ATOM 3 H HOH 76 19.558 3.849 22.072 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 77 12.214 1.106 17.894 0.00 0.00 -0.410 OA +ATOM 2 H HOH 77 13.184 1.106 17.894 0.00 0.00 +0.000 HD +ATOM 3 H HOH 77 11.891 1.987 18.141 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 78 -6.607 -1.759 20.826 0.00 0.00 -0.410 OA +ATOM 2 H HOH 78 -5.637 -1.759 20.826 0.00 0.00 +0.000 HD +ATOM 3 H HOH 78 -6.930 -1.583 21.723 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 79 -8.326 -1.232 26.850 0.00 0.00 -0.410 OA +ATOM 2 H HOH 79 -7.356 -1.232 26.850 0.00 0.00 +0.000 HD +ATOM 3 H HOH 79 -8.649 -0.600 27.511 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 80 -9.483 0.862 20.918 0.00 0.00 -0.410 OA +ATOM 2 H HOH 80 -8.513 0.862 20.918 0.00 0.00 +0.000 HD +ATOM 3 H HOH 80 -9.806 1.776 20.900 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 81 -3.385 -0.294 22.806 0.00 0.00 -0.410 OA +ATOM 2 H HOH 81 -2.415 -0.294 22.806 0.00 0.00 +0.000 HD +ATOM 3 H HOH 81 -3.708 -0.802 23.567 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 82 1.806 1.703 33.590 0.00 0.00 -0.410 OA +ATOM 2 H HOH 82 2.776 1.703 33.590 0.00 0.00 +0.000 HD +ATOM 3 H HOH 82 1.483 1.133 32.875 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 83 0.738 5.410 32.144 0.00 0.00 -0.410 OA +ATOM 2 H HOH 83 1.708 5.410 32.144 0.00 0.00 +0.000 HD +ATOM 3 H HOH 83 0.415 5.925 32.900 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 84 2.742 0.915 29.766 0.00 0.00 -0.410 OA +ATOM 2 H HOH 84 3.712 0.915 29.766 0.00 0.00 +0.000 HD +ATOM 3 H HOH 84 2.419 1.234 28.909 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 85 1.911 3.853 28.932 0.00 0.00 -0.410 OA +ATOM 2 H HOH 85 2.881 3.853 28.932 0.00 0.00 +0.000 HD +ATOM 3 H HOH 85 1.588 2.984 29.216 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 86 -13.976 -1.719 25.627 0.00 0.00 -0.410 OA +ATOM 2 H HOH 86 -13.006 -1.719 25.627 0.00 0.00 +0.000 HD +ATOM 3 H HOH 86 -14.299 -2.320 26.316 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 87 -14.376 1.299 24.947 0.00 0.00 -0.410 OA +ATOM 2 H HOH 87 -13.406 1.299 24.947 0.00 0.00 +0.000 HD +ATOM 3 H HOH 87 -14.699 0.706 24.251 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 88 10.810 11.311 1.445 0.00 0.00 -0.410 OA +ATOM 2 H HOH 88 11.780 11.311 1.445 0.00 0.00 +0.000 HD +ATOM 3 H HOH 88 10.487 11.666 0.602 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 89 13.889 11.094 5.028 0.00 0.00 -0.410 OA +ATOM 2 H HOH 89 14.859 11.094 5.028 0.00 0.00 +0.000 HD +ATOM 3 H HOH 89 13.566 11.710 4.352 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 90 -6.646 -3.774 34.676 0.00 0.00 -0.410 OA +ATOM 2 H HOH 90 -5.676 -3.774 34.676 0.00 0.00 +0.000 HD +ATOM 3 H HOH 90 -6.969 -3.343 35.483 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 91 -1.672 0.417 32.828 0.00 0.00 -0.410 OA +ATOM 2 H HOH 91 -0.702 0.417 32.828 0.00 0.00 +0.000 HD +ATOM 3 H HOH 91 -1.995 1.027 33.510 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 92 -4.626 5.905 36.491 0.00 0.00 -0.410 OA +ATOM 2 H HOH 92 -3.656 5.905 36.491 0.00 0.00 +0.000 HD +ATOM 3 H HOH 92 -4.949 6.768 36.189 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 93 -5.874 -0.821 37.686 0.00 0.00 -0.410 OA +ATOM 2 H HOH 93 -4.904 -0.821 37.686 0.00 0.00 +0.000 HD +ATOM 3 H HOH 93 -6.197 -0.073 38.212 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 94 -1.168 0.260 37.144 0.00 0.00 -0.410 OA +ATOM 2 H HOH 94 -0.198 0.260 37.144 0.00 0.00 +0.000 HD +ATOM 3 H HOH 94 -1.491 0.984 37.702 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 95 -14.246 0.360 32.112 0.00 0.00 -0.410 OA +ATOM 2 H HOH 95 -13.276 0.360 32.112 0.00 0.00 +0.000 HD +ATOM 3 H HOH 95 -14.569 1.269 32.015 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 96 9.836 25.317 13.448 0.00 0.00 -0.410 OA +ATOM 2 H HOH 96 10.806 25.317 13.448 0.00 0.00 +0.000 HD +ATOM 3 H HOH 96 9.513 24.959 12.606 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 97 9.881 28.657 16.368 0.00 0.00 -0.410 OA +ATOM 2 H HOH 97 10.851 28.657 16.368 0.00 0.00 +0.000 HD +ATOM 3 H HOH 97 9.558 27.984 16.987 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 98 2.144 6.106 36.347 0.00 0.00 -0.410 OA +ATOM 2 H HOH 98 3.114 6.106 36.347 0.00 0.00 +0.000 HD +ATOM 3 H HOH 98 1.821 6.680 37.059 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 99 -11.579 11.978 40.658 0.00 0.00 -0.410 OA +ATOM 2 H HOH 99 -10.609 11.978 40.658 0.00 0.00 +0.000 HD +ATOM 3 H HOH 99 -11.902 11.414 41.378 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 100 15.504 28.725 20.531 0.00 0.00 -0.410 OA +ATOM 2 H HOH 100 16.474 28.725 20.531 0.00 0.00 +0.000 HD +ATOM 3 H HOH 100 15.181 29.373 19.886 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 101 21.741 25.776 19.244 0.00 0.00 -0.410 OA +ATOM 2 H HOH 101 22.711 25.776 19.244 0.00 0.00 +0.000 HD +ATOM 3 H HOH 101 21.418 26.543 18.746 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 102 -18.196 11.090 33.541 0.00 0.00 -0.410 OA +ATOM 2 H HOH 102 -17.226 11.090 33.541 0.00 0.00 +0.000 HD +ATOM 3 H HOH 102 -18.519 10.204 33.768 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 103 -16.337 4.476 30.526 0.00 0.00 -0.410 OA +ATOM 2 H HOH 103 -15.367 4.476 30.526 0.00 0.00 +0.000 HD +ATOM 3 H HOH 103 -16.660 4.741 31.401 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 104 -14.205 11.607 30.829 0.00 0.00 -0.410 OA +ATOM 2 H HOH 104 -13.235 11.607 30.829 0.00 0.00 +0.000 HD +ATOM 3 H HOH 104 -14.528 12.121 31.585 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 105 -17.815 13.868 28.191 0.00 0.00 -0.410 OA +ATOM 2 H HOH 105 -16.845 13.868 28.191 0.00 0.00 +0.000 HD +ATOM 3 H HOH 105 -18.138 14.093 27.305 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 106 -16.253 5.750 24.002 0.00 0.00 -0.410 OA +ATOM 2 H HOH 106 -15.283 5.750 24.002 0.00 0.00 +0.000 HD +ATOM 3 H HOH 106 -16.576 4.965 24.471 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 107 -17.103 6.525 26.454 0.00 0.00 -0.410 OA +ATOM 2 H HOH 107 -16.133 6.525 26.454 0.00 0.00 +0.000 HD +ATOM 3 H HOH 107 -17.426 7.430 26.320 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 108 -14.661 15.886 27.684 0.00 0.00 -0.410 OA +ATOM 2 H HOH 108 -13.691 15.886 27.684 0.00 0.00 +0.000 HD +ATOM 3 H HOH 108 -14.984 16.617 27.135 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 109 -18.020 11.371 25.118 0.00 0.00 -0.410 OA +ATOM 2 H HOH 109 -17.050 11.371 25.118 0.00 0.00 +0.000 HD +ATOM 3 H HOH 109 -18.343 12.086 24.548 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 110 -12.975 19.239 24.657 0.00 0.00 -0.410 OA +ATOM 2 H HOH 110 -12.005 19.239 24.657 0.00 0.00 +0.000 HD +ATOM 3 H HOH 110 -13.298 19.906 25.282 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 111 -17.423 15.611 22.543 0.00 0.00 -0.410 OA +ATOM 2 H HOH 111 -16.453 15.611 22.543 0.00 0.00 +0.000 HD +ATOM 3 H HOH 111 -17.746 14.697 22.532 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 112 -13.209 17.222 26.526 0.00 0.00 -0.410 OA +ATOM 2 H HOH 112 -12.239 17.222 26.526 0.00 0.00 +0.000 HD +ATOM 3 H HOH 112 -13.532 16.307 26.528 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 113 -16.662 16.840 24.883 0.00 0.00 -0.410 OA +ATOM 2 H HOH 113 -15.692 16.840 24.883 0.00 0.00 +0.000 HD +ATOM 3 H HOH 113 -16.985 17.315 25.664 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 114 -1.702 26.882 27.141 0.00 0.00 -0.410 OA +ATOM 2 H HOH 114 -0.732 26.882 27.141 0.00 0.00 +0.000 HD +ATOM 3 H HOH 114 -2.025 26.204 27.755 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 115 -12.782 26.619 17.849 0.00 0.00 -0.410 OA +ATOM 2 H HOH 115 -11.812 26.619 17.849 0.00 0.00 +0.000 HD +ATOM 3 H HOH 115 -13.105 27.126 17.088 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 116 -2.986 26.126 2.597 0.00 0.00 -0.410 OA +ATOM 2 H HOH 116 -2.016 26.126 2.597 0.00 0.00 +0.000 HD +ATOM 3 H HOH 116 -3.309 26.997 2.877 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 117 -13.132 30.209 20.658 0.00 0.00 -0.410 OA +ATOM 2 H HOH 117 -12.162 30.209 20.658 0.00 0.00 +0.000 HD +ATOM 3 H HOH 117 -13.455 29.311 20.831 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 118 -11.561 27.177 20.090 0.00 0.00 -0.410 OA +ATOM 2 H HOH 118 -10.591 27.177 20.090 0.00 0.00 +0.000 HD +ATOM 3 H HOH 118 -11.884 27.808 19.428 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 119 -7.465 28.197 7.037 0.00 0.00 -0.410 OA +ATOM 2 H HOH 119 -6.495 28.197 7.037 0.00 0.00 +0.000 HD +ATOM 3 H HOH 119 -7.788 28.921 6.479 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 120 -5.144 30.958 11.118 0.00 0.00 -0.410 OA +ATOM 2 H HOH 120 -4.174 30.958 11.118 0.00 0.00 +0.000 HD +ATOM 3 H HOH 120 -5.467 30.206 11.638 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 121 -16.644 15.393 10.629 0.00 0.00 -0.410 OA +ATOM 2 H HOH 121 -15.674 15.393 10.629 0.00 0.00 +0.000 HD +ATOM 3 H HOH 121 -16.967 16.274 10.874 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 122 -10.128 36.870 14.896 0.00 0.00 -0.410 OA +ATOM 2 H HOH 122 -9.158 36.870 14.896 0.00 0.00 +0.000 HD +ATOM 3 H HOH 122 -10.451 36.884 15.810 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 123 -4.638 35.030 12.944 0.00 0.00 -0.410 OA +ATOM 2 H HOH 123 -3.668 35.030 12.944 0.00 0.00 +0.000 HD +ATOM 3 H HOH 123 -4.961 35.690 13.577 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 124 -11.743 32.252 17.792 0.00 0.00 -0.410 OA +ATOM 2 H HOH 124 -10.773 32.252 17.792 0.00 0.00 +0.000 HD +ATOM 3 H HOH 124 -12.066 31.655 17.099 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 125 -15.069 21.264 1.726 0.00 0.00 -0.410 OA +ATOM 2 H HOH 125 -14.099 21.264 1.726 0.00 0.00 +0.000 HD +ATOM 3 H HOH 125 -15.392 22.005 2.262 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 126 -16.037 12.155 7.128 0.00 0.00 -0.410 OA +ATOM 2 H HOH 126 -15.067 12.155 7.128 0.00 0.00 +0.000 HD +ATOM 3 H HOH 126 -16.360 11.430 6.571 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 127 -13.234 8.665 9.500 0.00 0.00 -0.410 OA +ATOM 2 H HOH 127 -12.264 8.665 9.500 0.00 0.00 +0.000 HD +ATOM 3 H HOH 127 -13.557 8.592 8.588 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 128 -14.045 13.837 11.322 0.00 0.00 -0.410 OA +ATOM 2 H HOH 128 -13.075 13.837 11.322 0.00 0.00 +0.000 HD +ATOM 3 H HOH 128 -14.368 14.443 10.637 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 129 -12.122 12.653 1.500 0.00 0.00 -0.410 OA +ATOM 2 H HOH 129 -11.152 12.653 1.500 0.00 0.00 +0.000 HD +ATOM 3 H HOH 129 -12.445 11.899 0.982 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 130 -9.964 8.053 2.160 0.00 0.00 -0.410 OA +ATOM 2 H HOH 130 -8.994 8.053 2.160 0.00 0.00 +0.000 HD +ATOM 3 H HOH 130 -10.287 7.697 3.002 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 131 -14.082 9.226 12.040 0.00 0.00 -0.410 OA +ATOM 2 H HOH 131 -13.112 9.226 12.040 0.00 0.00 +0.000 HD +ATOM 3 H HOH 131 -14.405 8.313 11.987 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 132 -14.292 1.128 13.558 0.00 0.00 -0.410 OA +ATOM 2 H HOH 132 -13.322 1.128 13.558 0.00 0.00 +0.000 HD +ATOM 3 H HOH 132 -14.615 0.896 14.443 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 133 -7.397 24.931 18.895 0.00 0.00 -0.410 OA +ATOM 2 H HOH 133 -6.427 24.931 18.895 0.00 0.00 +0.000 HD +ATOM 3 H HOH 133 -7.720 24.037 18.701 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 134 -5.857 27.621 20.946 0.00 0.00 -0.410 OA +ATOM 2 H HOH 134 -4.887 27.621 20.946 0.00 0.00 +0.000 HD +ATOM 3 H HOH 134 -6.180 27.257 20.107 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 135 -16.555 4.661 14.232 0.00 0.00 -0.410 OA +ATOM 2 H HOH 135 -15.585 4.661 14.232 0.00 0.00 +0.000 HD +ATOM 3 H HOH 135 -16.878 5.329 13.607 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 136 -15.541 0.409 19.181 0.00 0.00 -0.410 OA +ATOM 2 H HOH 136 -14.571 0.409 19.181 0.00 0.00 +0.000 HD +ATOM 3 H HOH 136 -15.864 1.122 19.754 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 137 -16.901 1.137 22.056 0.00 0.00 -0.410 OA +ATOM 2 H HOH 137 -15.931 1.137 22.056 0.00 0.00 +0.000 HD +ATOM 3 H HOH 137 -17.224 0.833 22.919 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 138 -6.667 24.475 23.050 0.00 0.00 -0.410 OA +ATOM 2 H HOH 138 -5.697 24.475 23.050 0.00 0.00 +0.000 HD +ATOM 3 H HOH 138 -6.990 24.560 22.139 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 139 -4.269 14.474 22.999 0.00 0.00 -0.410 OA +ATOM 2 H HOH 139 -3.299 14.474 22.999 0.00 0.00 +0.000 HD +ATOM 3 H HOH 139 -4.592 14.006 23.785 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 140 -9.300 15.761 28.521 0.00 0.00 -0.410 OA +ATOM 2 H HOH 140 -8.330 15.761 28.521 0.00 0.00 +0.000 HD +ATOM 3 H HOH 140 -9.623 16.515 28.003 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 141 -4.730 8.541 34.911 0.00 0.00 -0.410 OA +ATOM 2 H HOH 141 -3.760 8.541 34.911 0.00 0.00 +0.000 HD +ATOM 3 H HOH 141 -5.053 9.417 34.648 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 142 5.400 8.298 36.250 0.00 0.00 -0.410 OA +ATOM 2 H HOH 142 6.370 8.298 36.250 0.00 0.00 +0.000 HD +ATOM 3 H HOH 142 5.077 7.622 36.866 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 143 10.093 17.424 39.666 0.00 0.00 -0.410 OA +ATOM 2 H HOH 143 11.063 17.424 39.666 0.00 0.00 +0.000 HD +ATOM 3 H HOH 143 9.770 16.774 39.023 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 144 5.993 20.588 39.799 0.00 0.00 -0.410 OA +ATOM 2 H HOH 144 6.963 20.588 39.799 0.00 0.00 +0.000 HD +ATOM 3 H HOH 144 5.670 21.314 39.243 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 145 5.537 12.293 38.542 0.00 0.00 -0.410 OA +ATOM 2 H HOH 145 6.507 12.293 38.542 0.00 0.00 +0.000 HD +ATOM 3 H HOH 145 5.214 12.887 39.238 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 146 1.334 8.021 30.981 0.00 0.00 -0.410 OA +ATOM 2 H HOH 146 2.304 8.021 30.981 0.00 0.00 +0.000 HD +ATOM 3 H HOH 146 1.011 8.439 30.168 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 147 10.142 16.334 27.558 0.00 0.00 -0.410 OA +ATOM 2 H HOH 147 11.112 16.334 27.558 0.00 0.00 +0.000 HD +ATOM 3 H HOH 147 9.819 16.991 26.921 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 148 11.433 11.365 37.640 0.00 0.00 -0.410 OA +ATOM 2 H HOH 148 12.403 11.365 37.640 0.00 0.00 +0.000 HD +ATOM 3 H HOH 148 11.110 12.252 37.862 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 149 10.378 8.367 37.404 0.00 0.00 -0.410 OA +ATOM 2 H HOH 149 11.348 8.367 37.404 0.00 0.00 +0.000 HD +ATOM 3 H HOH 149 10.055 8.157 38.294 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 150 10.525 12.569 29.180 0.00 0.00 -0.410 OA +ATOM 2 H HOH 150 11.495 12.569 29.180 0.00 0.00 +0.000 HD +ATOM 3 H HOH 150 10.202 13.474 29.310 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 151 14.583 8.316 30.611 0.00 0.00 -0.410 OA +ATOM 2 H HOH 151 15.553 8.316 30.611 0.00 0.00 +0.000 HD +ATOM 3 H HOH 151 14.260 7.623 30.014 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 152 18.028 5.276 29.037 0.00 0.00 -0.410 OA +ATOM 2 H HOH 152 18.998 5.276 29.037 0.00 0.00 +0.000 HD +ATOM 3 H HOH 152 17.705 6.167 29.241 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 153 16.995 4.262 31.616 0.00 0.00 -0.410 OA +ATOM 2 H HOH 153 17.965 4.262 31.616 0.00 0.00 +0.000 HD +ATOM 3 H HOH 153 16.672 3.652 32.297 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 154 10.997 3.614 29.142 0.00 0.00 -0.410 OA +ATOM 2 H HOH 154 11.967 3.614 29.142 0.00 0.00 +0.000 HD +ATOM 3 H HOH 154 10.674 4.213 29.833 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 155 10.849 3.841 21.568 0.00 0.00 -0.410 OA +ATOM 2 H HOH 155 11.819 3.841 21.568 0.00 0.00 +0.000 HD +ATOM 3 H HOH 155 10.526 3.236 22.254 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 156 19.007 8.048 19.975 0.00 0.00 -0.410 OA +ATOM 2 H HOH 156 19.977 8.048 19.975 0.00 0.00 +0.000 HD +ATOM 3 H HOH 156 18.684 8.432 20.805 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 157 15.427 3.581 25.132 0.00 0.00 -0.410 OA +ATOM 2 H HOH 157 16.397 3.581 25.132 0.00 0.00 +0.000 HD +ATOM 3 H HOH 157 15.104 2.774 25.562 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 158 17.434 1.467 19.076 0.00 0.00 -0.410 OA +ATOM 2 H HOH 158 18.404 1.467 19.076 0.00 0.00 +0.000 HD +ATOM 3 H HOH 158 17.111 0.879 19.777 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 159 13.342 1.183 20.160 0.00 0.00 -0.410 OA +ATOM 2 H HOH 159 14.312 1.183 20.160 0.00 0.00 +0.000 HD +ATOM 3 H HOH 159 13.019 1.957 19.673 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 160 18.157 3.726 24.770 0.00 0.00 -0.410 OA +ATOM 2 H HOH 160 19.127 3.726 24.770 0.00 0.00 +0.000 HD +ATOM 3 H HOH 160 17.834 3.880 23.868 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 161 21.124 7.748 15.936 0.00 0.00 -0.410 OA +ATOM 2 H HOH 161 22.094 7.748 15.936 0.00 0.00 +0.000 HD +ATOM 3 H HOH 161 20.801 7.009 15.397 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 162 16.191 0.663 12.401 0.00 0.00 -0.410 OA +ATOM 2 H HOH 162 17.161 0.663 12.401 0.00 0.00 +0.000 HD +ATOM 3 H HOH 162 15.868 0.604 13.314 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 163 19.138 0.630 16.937 0.00 0.00 -0.410 OA +ATOM 2 H HOH 163 20.108 0.630 16.937 0.00 0.00 +0.000 HD +ATOM 3 H HOH 163 18.815 -0.065 17.532 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 164 20.295 0.264 8.797 0.00 0.00 -0.410 OA +ATOM 2 H HOH 164 21.265 0.264 8.797 0.00 0.00 +0.000 HD +ATOM 3 H HOH 164 19.972 0.649 9.627 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 165 20.375 5.401 3.906 0.00 0.00 -0.410 OA +ATOM 2 H HOH 165 21.345 5.401 3.906 0.00 0.00 +0.000 HD +ATOM 3 H HOH 165 20.052 6.058 3.270 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 166 11.237 10.888 4.650 0.00 0.00 -0.410 OA +ATOM 2 H HOH 166 12.207 10.888 4.650 0.00 0.00 +0.000 HD +ATOM 3 H HOH 166 10.914 10.755 3.745 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 167 3.805 5.751 11.244 0.00 0.00 -0.410 OA +ATOM 2 H HOH 167 4.775 5.751 11.244 0.00 0.00 +0.000 HD +ATOM 3 H HOH 167 3.482 6.425 10.626 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 168 4.325 5.061 6.290 0.00 0.00 -0.410 OA +ATOM 2 H HOH 168 5.295 5.061 6.290 0.00 0.00 +0.000 HD +ATOM 3 H HOH 168 4.002 5.665 6.977 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 169 3.017 1.717 14.843 0.00 0.00 -0.410 OA +ATOM 2 H HOH 169 3.987 1.717 14.843 0.00 0.00 +0.000 HD +ATOM 3 H HOH 169 2.694 0.931 15.310 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 170 6.075 -0.401 6.827 0.00 0.00 -0.410 OA +ATOM 2 H HOH 170 7.045 -0.401 6.827 0.00 0.00 +0.000 HD +ATOM 3 H HOH 170 5.752 -0.726 5.972 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 171 7.472 -1.507 15.744 0.00 0.00 -0.410 OA +ATOM 2 H HOH 171 8.442 -1.507 15.744 0.00 0.00 +0.000 HD +ATOM 3 H HOH 171 7.149 -2.332 16.139 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 172 3.964 3.590 9.142 0.00 0.00 -0.410 OA +ATOM 2 H HOH 172 4.934 3.590 9.142 0.00 0.00 +0.000 HD +ATOM 3 H HOH 172 3.641 4.401 9.565 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 173 6.584 -2.092 13.412 0.00 0.00 -0.410 OA +ATOM 2 H HOH 173 7.554 -2.092 13.412 0.00 0.00 +0.000 HD +ATOM 3 H HOH 173 6.261 -1.480 14.092 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 174 5.034 9.041 20.463 0.00 0.00 -0.410 OA +ATOM 2 H HOH 174 6.004 9.041 20.463 0.00 0.00 +0.000 HD +ATOM 3 H HOH 174 4.711 9.897 20.141 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 175 8.816 1.334 19.474 0.00 0.00 -0.410 OA +ATOM 2 H HOH 175 9.786 1.334 19.474 0.00 0.00 +0.000 HD +ATOM 3 H HOH 175 8.493 2.129 19.926 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 176 4.574 6.927 18.116 0.00 0.00 -0.410 OA +ATOM 2 H HOH 176 5.544 6.927 18.116 0.00 0.00 +0.000 HD +ATOM 3 H HOH 176 4.251 6.327 17.426 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 177 10.409 12.601 24.727 0.00 0.00 -0.410 OA +ATOM 2 H HOH 177 11.379 12.601 24.727 0.00 0.00 +0.000 HD +ATOM 3 H HOH 177 10.086 11.993 24.044 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 178 8.523 23.324 13.494 0.00 0.00 -0.410 OA +ATOM 2 H HOH 178 9.493 23.324 13.494 0.00 0.00 +0.000 HD +ATOM 3 H HOH 178 8.200 22.664 12.861 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 179 5.532 30.088 10.921 0.00 0.00 -0.410 OA +ATOM 2 H HOH 179 6.502 30.088 10.921 0.00 0.00 +0.000 HD +ATOM 3 H HOH 179 5.209 29.219 10.637 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 180 1.101 29.529 15.784 0.00 0.00 -0.410 OA +ATOM 2 H HOH 180 2.071 29.529 15.784 0.00 0.00 +0.000 HD +ATOM 3 H HOH 180 0.778 30.442 15.735 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 181 9.788 26.215 16.000 0.00 0.00 -0.410 OA +ATOM 2 H HOH 181 10.758 26.215 16.000 0.00 0.00 +0.000 HD +ATOM 3 H HOH 181 9.465 27.096 16.246 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 182 -6.972 12.937 37.116 0.00 0.00 -0.410 OA +ATOM 2 H HOH 182 -6.002 12.937 37.116 0.00 0.00 +0.000 HD +ATOM 3 H HOH 182 -7.295 12.064 36.844 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 183 -0.103 5.414 34.602 0.00 0.00 -0.410 OA +ATOM 2 H HOH 183 0.867 5.414 34.602 0.00 0.00 +0.000 HD +ATOM 3 H HOH 183 -0.426 6.105 34.002 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 184 -7.173 11.698 40.927 0.00 0.00 -0.410 OA +ATOM 2 H HOH 184 -6.203 11.698 40.927 0.00 0.00 +0.000 HD +ATOM 3 H HOH 184 -7.496 10.854 40.576 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 185 -4.984 6.057 39.810 0.00 0.00 -0.410 OA +ATOM 2 H HOH 185 -4.014 6.057 39.810 0.00 0.00 +0.000 HD +ATOM 3 H HOH 185 -5.307 5.194 39.508 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 186 -4.237 8.841 42.533 0.00 0.00 -0.410 OA +ATOM 2 H HOH 186 -3.267 8.841 42.533 0.00 0.00 +0.000 HD +ATOM 3 H HOH 186 -4.560 9.131 41.666 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 187 -1.407 4.495 38.452 0.00 0.00 -0.410 OA +ATOM 2 H HOH 187 -0.437 4.495 38.452 0.00 0.00 +0.000 HD +ATOM 3 H HOH 187 -1.730 5.058 37.732 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 188 -3.305 13.313 42.212 0.00 0.00 -0.410 OA +ATOM 2 H HOH 188 -2.335 13.313 42.212 0.00 0.00 +0.000 HD +ATOM 3 H HOH 188 -3.628 12.736 41.502 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 189 1.168 15.264 42.789 0.00 0.00 -0.410 OA +ATOM 2 H HOH 189 2.138 15.264 42.789 0.00 0.00 +0.000 HD +ATOM 3 H HOH 189 0.845 14.657 42.105 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 190 -0.847 14.662 35.616 0.00 0.00 -0.410 OA +ATOM 2 H HOH 190 0.123 14.662 35.616 0.00 0.00 +0.000 HD +ATOM 3 H HOH 190 -1.170 15.320 34.981 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 191 -4.319 19.801 39.300 0.00 0.00 -0.410 OA +ATOM 2 H HOH 191 -3.349 19.801 39.300 0.00 0.00 +0.000 HD +ATOM 3 H HOH 191 -4.642 18.962 39.663 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 192 -7.616 18.740 36.584 0.00 0.00 -0.410 OA +ATOM 2 H HOH 192 -6.646 18.740 36.584 0.00 0.00 +0.000 HD +ATOM 3 H HOH 192 -7.939 18.513 35.698 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 193 3.465 19.296 40.383 0.00 0.00 -0.410 OA +ATOM 2 H HOH 193 4.435 19.296 40.383 0.00 0.00 +0.000 HD +ATOM 3 H HOH 193 3.142 18.382 40.347 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 194 1.333 28.870 24.378 0.00 0.00 -0.410 OA +ATOM 2 H HOH 194 2.303 28.870 24.378 0.00 0.00 +0.000 HD +ATOM 3 H HOH 194 1.010 28.428 25.179 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 195 4.343 29.914 25.155 0.00 0.00 -0.410 OA +ATOM 2 H HOH 195 5.313 29.914 25.155 0.00 0.00 +0.000 HD +ATOM 3 H HOH 195 4.020 29.201 25.727 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 196 13.500 27.231 18.679 0.00 0.00 -0.410 OA +ATOM 2 H HOH 196 14.470 27.231 18.679 0.00 0.00 +0.000 HD +ATOM 3 H HOH 196 13.177 26.545 19.284 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 197 8.705 27.905 23.069 0.00 0.00 -0.410 OA +ATOM 2 H HOH 197 9.675 27.905 23.069 0.00 0.00 +0.000 HD +ATOM 3 H HOH 197 8.382 27.870 23.983 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 198 7.533 29.537 19.012 0.00 0.00 -0.410 OA +ATOM 2 H HOH 198 8.503 29.537 19.012 0.00 0.00 +0.000 HD +ATOM 3 H HOH 198 7.210 28.986 18.282 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 199 11.591 25.620 23.008 0.00 0.00 -0.410 OA +ATOM 2 H HOH 199 12.561 25.620 23.008 0.00 0.00 +0.000 HD +ATOM 3 H HOH 199 11.268 26.438 22.600 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 200 12.803 27.841 21.861 0.00 0.00 -0.410 OA +ATOM 2 H HOH 200 13.773 27.841 21.861 0.00 0.00 +0.000 HD +ATOM 3 H HOH 200 12.480 28.460 21.188 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 201 17.685 27.156 20.327 0.00 0.00 -0.410 OA +ATOM 2 H HOH 201 18.655 27.156 20.327 0.00 0.00 +0.000 HD +ATOM 3 H HOH 201 17.362 26.538 19.653 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 202 18.397 24.545 24.254 0.00 0.00 -0.410 OA +ATOM 2 H HOH 202 19.367 24.545 24.254 0.00 0.00 +0.000 HD +ATOM 3 H HOH 202 18.074 25.191 23.607 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 203 19.748 24.259 21.511 0.00 0.00 -0.410 OA +ATOM 2 H HOH 203 20.718 24.259 21.511 0.00 0.00 +0.000 HD +ATOM 3 H HOH 203 19.425 24.141 22.418 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 204 15.259 22.840 16.185 0.00 0.00 -0.410 OA +ATOM 2 H HOH 204 16.229 22.840 16.185 0.00 0.00 +0.000 HD +ATOM 3 H HOH 204 14.936 22.450 15.358 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 205 14.456 20.727 20.140 0.00 0.00 -0.410 OA +ATOM 2 H HOH 205 15.426 20.727 20.140 0.00 0.00 +0.000 HD +ATOM 3 H HOH 205 14.133 20.656 21.052 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 206 18.418 21.782 19.045 0.00 0.00 -0.410 OA +ATOM 2 H HOH 206 19.388 21.782 19.045 0.00 0.00 +0.000 HD +ATOM 3 H HOH 206 18.095 22.251 19.830 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 207 19.103 19.982 23.917 0.00 0.00 -0.410 OA +ATOM 2 H HOH 207 20.073 19.982 23.917 0.00 0.00 +0.000 HD +ATOM 3 H HOH 207 18.780 20.386 24.737 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 208 15.893 26.745 23.675 0.00 0.00 -0.410 OA +ATOM 2 H HOH 208 16.863 26.745 23.675 0.00 0.00 +0.000 HD +ATOM 3 H HOH 208 15.570 25.835 23.584 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 209 11.496 26.089 25.805 0.00 0.00 -0.410 OA +ATOM 2 H HOH 209 12.466 26.089 25.805 0.00 0.00 +0.000 HD +ATOM 3 H HOH 209 11.173 25.685 26.626 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 210 5.484 24.700 30.127 0.00 0.00 -0.410 OA +ATOM 2 H HOH 210 6.454 24.700 30.127 0.00 0.00 +0.000 HD +ATOM 3 H HOH 210 5.161 24.884 31.023 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 211 4.861 27.584 30.356 0.00 0.00 -0.410 OA +ATOM 2 H HOH 211 5.831 27.584 30.356 0.00 0.00 +0.000 HD +ATOM 3 H HOH 211 4.538 26.703 30.601 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 212 4.842 25.338 37.848 0.00 0.00 -0.410 OA +ATOM 2 H HOH 212 5.812 25.338 37.848 0.00 0.00 +0.000 HD +ATOM 3 H HOH 212 4.519 26.252 37.815 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 213 6.059 22.771 38.637 0.00 0.00 -0.410 OA +ATOM 2 H HOH 213 7.029 22.771 38.637 0.00 0.00 +0.000 HD +ATOM 3 H HOH 213 5.736 23.395 39.305 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 214 -5.850 23.339 36.686 0.00 0.00 -0.410 OA +ATOM 2 H HOH 214 -4.880 23.339 36.686 0.00 0.00 +0.000 HD +ATOM 3 H HOH 214 -6.173 23.806 35.900 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 215 -13.194 23.124 34.147 0.00 0.00 -0.410 OA +ATOM 2 H HOH 215 -12.224 23.124 34.147 0.00 0.00 +0.000 HD +ATOM 3 H HOH 215 -13.517 22.487 33.490 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 216 -11.994 27.472 34.604 0.00 0.00 -0.410 OA +ATOM 2 H HOH 216 -11.024 27.472 34.604 0.00 0.00 +0.000 HD +ATOM 3 H HOH 216 -12.317 26.885 35.305 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 217 -9.294 15.166 38.329 0.00 0.00 -0.410 OA +ATOM 2 H HOH 217 -8.324 15.166 38.329 0.00 0.00 +0.000 HD +ATOM 3 H HOH 217 -9.617 16.062 38.146 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 218 -11.922 13.104 31.578 0.00 0.00 -0.410 OA +ATOM 2 H HOH 218 -10.952 13.104 31.578 0.00 0.00 +0.000 HD +ATOM 3 H HOH 218 -12.245 14.017 31.627 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 219 -7.039 23.366 29.914 0.00 0.00 -0.410 OA +ATOM 2 H HOH 219 -6.069 23.366 29.914 0.00 0.00 +0.000 HD +ATOM 3 H HOH 219 -7.362 22.836 29.169 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 220 -0.966 27.632 24.198 0.00 0.00 -0.410 OA +ATOM 2 H HOH 220 0.004 27.632 24.198 0.00 0.00 +0.000 HD +ATOM 3 H HOH 220 -1.289 28.180 24.930 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 221 -1.157 24.886 4.273 0.00 0.00 -0.410 OA +ATOM 2 H HOH 221 -0.187 24.886 4.273 0.00 0.00 +0.000 HD +ATOM 3 H HOH 221 -1.480 24.520 3.435 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 222 6.393 25.353 6.878 0.00 0.00 -0.410 OA +ATOM 2 H HOH 222 7.363 25.353 6.878 0.00 0.00 +0.000 HD +ATOM 3 H HOH 222 6.070 26.247 7.073 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 223 6.179 28.541 7.462 0.00 0.00 -0.410 OA +ATOM 2 H HOH 223 7.149 28.541 7.462 0.00 0.00 +0.000 HD +ATOM 3 H HOH 223 5.856 29.454 7.507 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 224 1.144 20.465 4.752 0.00 0.00 -0.410 OA +ATOM 2 H HOH 224 2.114 20.465 4.752 0.00 0.00 +0.000 HD +ATOM 3 H HOH 224 0.821 20.865 3.930 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 225 4.367 21.926 3.168 0.00 0.00 -0.410 OA +ATOM 2 H HOH 225 5.337 21.926 3.168 0.00 0.00 +0.000 HD +ATOM 3 H HOH 225 4.044 22.806 3.419 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 226 -1.161 28.427 5.221 0.00 0.00 -0.410 OA +ATOM 2 H HOH 226 -0.191 28.427 5.221 0.00 0.00 +0.000 HD +ATOM 3 H HOH 226 -1.484 29.045 4.547 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 227 -2.726 20.501 0.424 0.00 0.00 -0.410 OA +ATOM 2 H HOH 227 -1.756 20.501 0.424 0.00 0.00 +0.000 HD +ATOM 3 H HOH 227 -3.049 19.915 -0.278 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 228 -3.365 23.860 0.752 0.00 0.00 -0.410 OA +ATOM 2 H HOH 228 -2.395 23.860 0.752 0.00 0.00 +0.000 HD +ATOM 3 H HOH 228 -3.688 24.496 1.409 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 229 -6.845 22.399 2.059 0.00 0.00 -0.410 OA +ATOM 2 H HOH 229 -5.875 22.399 2.059 0.00 0.00 +0.000 HD +ATOM 3 H HOH 229 -7.168 22.931 2.803 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 230 -6.113 24.922 1.965 0.00 0.00 -0.410 OA +ATOM 2 H HOH 230 -5.143 24.922 1.965 0.00 0.00 +0.000 HD +ATOM 3 H HOH 230 -6.436 25.534 2.644 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 231 -13.152 25.391 7.669 0.00 0.00 -0.410 OA +ATOM 2 H HOH 231 -12.182 25.391 7.669 0.00 0.00 +0.000 HD +ATOM 3 H HOH 231 -13.475 26.086 7.074 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 232 -20.021 20.375 9.667 0.00 0.00 -0.410 OA +ATOM 2 H HOH 232 -19.051 20.375 9.667 0.00 0.00 +0.000 HD +ATOM 3 H HOH 232 -20.344 21.207 9.288 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 233 -16.857 17.997 11.227 0.00 0.00 -0.410 OA +ATOM 2 H HOH 233 -15.887 17.997 11.227 0.00 0.00 +0.000 HD +ATOM 3 H HOH 233 -17.180 17.345 11.869 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 234 -19.579 19.193 11.567 0.00 0.00 -0.410 OA +ATOM 2 H HOH 234 -18.609 19.193 11.567 0.00 0.00 +0.000 HD +ATOM 3 H HOH 234 -19.902 20.040 11.911 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 235 -13.433 16.374 3.186 0.00 0.00 -0.410 OA +ATOM 2 H HOH 235 -12.463 16.374 3.186 0.00 0.00 +0.000 HD +ATOM 3 H HOH 235 -13.756 16.667 2.320 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 236 -13.753 23.192 5.045 0.00 0.00 -0.410 OA +ATOM 2 H HOH 236 -12.783 23.192 5.045 0.00 0.00 +0.000 HD +ATOM 3 H HOH 236 -14.076 22.946 5.926 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 237 -14.296 22.088 -0.407 0.00 0.00 -0.410 OA +ATOM 2 H HOH 237 -13.326 22.088 -0.407 0.00 0.00 +0.000 HD +ATOM 3 H HOH 237 -14.619 21.181 -0.294 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 238 -13.858 11.668 8.502 0.00 0.00 -0.410 OA +ATOM 2 H HOH 238 -12.888 11.668 8.502 0.00 0.00 +0.000 HD +ATOM 3 H HOH 238 -14.181 10.888 8.980 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 239 -10.487 10.971 2.541 0.00 0.00 -0.410 OA +ATOM 2 H HOH 239 -9.517 10.971 2.541 0.00 0.00 +0.000 HD +ATOM 3 H HOH 239 -10.810 11.692 1.979 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 240 -6.136 13.324 -0.689 0.00 0.00 -0.410 OA +ATOM 2 H HOH 240 -5.166 13.324 -0.689 0.00 0.00 +0.000 HD +ATOM 3 H HOH 240 -6.459 12.502 -0.288 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 241 -10.770 14.051 -0.516 0.00 0.00 -0.410 OA +ATOM 2 H HOH 241 -9.800 14.051 -0.516 0.00 0.00 +0.000 HD +ATOM 3 H HOH 241 -11.093 13.435 -1.192 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 242 -13.547 13.749 3.438 0.00 0.00 -0.410 OA +ATOM 2 H HOH 242 -12.577 13.749 3.438 0.00 0.00 +0.000 HD +ATOM 3 H HOH 242 -13.870 13.983 2.554 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 243 -6.164 10.274 -0.652 0.00 0.00 -0.410 OA +ATOM 2 H HOH 243 -5.194 10.274 -0.652 0.00 0.00 +0.000 HD +ATOM 3 H HOH 243 -6.487 9.694 0.055 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 244 -4.414 13.331 0.980 0.00 0.00 -0.410 OA +ATOM 2 H HOH 244 -3.444 13.331 0.980 0.00 0.00 +0.000 HD +ATOM 3 H HOH 244 -4.737 12.417 0.953 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 245 -4.495 4.748 12.906 0.00 0.00 -0.410 OA +ATOM 2 H HOH 245 -3.525 4.748 12.906 0.00 0.00 +0.000 HD +ATOM 3 H HOH 245 -4.818 5.288 13.644 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 246 -2.868 5.010 6.854 0.00 0.00 -0.410 OA +ATOM 2 H HOH 246 -1.898 5.010 6.854 0.00 0.00 +0.000 HD +ATOM 3 H HOH 246 -3.191 4.562 7.651 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 247 -4.848 7.465 13.817 0.00 0.00 -0.410 OA +ATOM 2 H HOH 247 -3.878 7.465 13.817 0.00 0.00 +0.000 HD +ATOM 3 H HOH 247 -5.171 7.474 12.903 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 248 -5.806 10.937 10.441 0.00 0.00 -0.410 OA +ATOM 2 H HOH 248 -4.836 10.937 10.441 0.00 0.00 +0.000 HD +ATOM 3 H HOH 248 -6.129 11.674 9.899 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 249 -12.434 7.222 13.248 0.00 0.00 -0.410 OA +ATOM 2 H HOH 249 -11.464 7.222 13.248 0.00 0.00 +0.000 HD +ATOM 3 H HOH 249 -12.757 6.692 12.503 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 250 -12.292 3.228 6.254 0.00 0.00 -0.410 OA +ATOM 2 H HOH 250 -11.322 3.228 6.254 0.00 0.00 +0.000 HD +ATOM 3 H HOH 250 -12.615 2.400 5.865 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 251 -12.933 0.653 15.493 0.00 0.00 -0.410 OA +ATOM 2 H HOH 251 -11.963 0.653 15.493 0.00 0.00 +0.000 HD +ATOM 3 H HOH 251 -13.256 1.567 15.514 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 252 -7.425 3.651 11.393 0.00 0.00 -0.410 OA +ATOM 2 H HOH 252 -6.455 3.651 11.393 0.00 0.00 +0.000 HD +ATOM 3 H HOH 252 -7.748 3.299 10.549 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 253 -15.667 2.353 16.537 0.00 0.00 -0.410 OA +ATOM 2 H HOH 253 -14.697 2.353 16.537 0.00 0.00 +0.000 HD +ATOM 3 H HOH 253 -15.990 2.762 15.719 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 254 -14.203 4.023 13.793 0.00 0.00 -0.410 OA +ATOM 2 H HOH 254 -13.233 4.023 13.793 0.00 0.00 +0.000 HD +ATOM 3 H HOH 254 -14.526 3.853 12.894 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 255 -8.910 2.256 18.800 0.00 0.00 -0.410 OA +ATOM 2 H HOH 255 -7.940 2.256 18.800 0.00 0.00 +0.000 HD +ATOM 3 H HOH 255 -9.233 2.896 18.147 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 256 -12.111 0.937 21.508 0.00 0.00 -0.410 OA +ATOM 2 H HOH 256 -11.141 0.937 21.508 0.00 0.00 +0.000 HD +ATOM 3 H HOH 256 -12.434 1.539 22.196 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 257 -15.196 3.337 22.794 0.00 0.00 -0.410 OA +ATOM 2 H HOH 257 -14.226 3.337 22.794 0.00 0.00 +0.000 HD +ATOM 3 H HOH 257 -15.519 2.617 23.358 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 258 -14.020 6.692 15.272 0.00 0.00 -0.410 OA +ATOM 2 H HOH 258 -13.050 6.692 15.272 0.00 0.00 +0.000 HD +ATOM 3 H HOH 258 -14.343 6.393 16.136 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 259 -15.820 8.635 15.258 0.00 0.00 -0.410 OA +ATOM 2 H HOH 259 -14.850 8.635 15.258 0.00 0.00 +0.000 HD +ATOM 3 H HOH 259 -16.143 9.022 14.429 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 260 -14.436 11.474 12.847 0.00 0.00 -0.410 OA +ATOM 2 H HOH 260 -13.466 11.474 12.847 0.00 0.00 +0.000 HD +ATOM 3 H HOH 260 -14.759 10.773 12.260 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 261 -17.055 12.102 13.987 0.00 0.00 -0.410 OA +ATOM 2 H HOH 261 -16.085 12.102 13.987 0.00 0.00 +0.000 HD +ATOM 3 H HOH 261 -17.378 11.379 13.427 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 262 -15.582 12.969 20.948 0.00 0.00 -0.410 OA +ATOM 2 H HOH 262 -14.612 12.969 20.948 0.00 0.00 +0.000 HD +ATOM 3 H HOH 262 -15.905 12.768 20.056 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 263 -19.588 14.668 20.348 0.00 0.00 -0.410 OA +ATOM 2 H HOH 263 -18.618 14.668 20.348 0.00 0.00 +0.000 HD +ATOM 3 H HOH 263 -19.911 14.653 19.434 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 264 -18.771 11.921 16.656 0.00 0.00 -0.410 OA +ATOM 2 H HOH 264 -17.801 11.921 16.656 0.00 0.00 +0.000 HD +ATOM 3 H HOH 264 -19.094 12.480 17.380 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 265 -18.998 19.038 14.123 0.00 0.00 -0.410 OA +ATOM 2 H HOH 265 -18.028 19.038 14.123 0.00 0.00 +0.000 HD +ATOM 3 H HOH 265 -19.321 19.325 14.991 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 266 -17.162 15.167 13.855 0.00 0.00 -0.410 OA +ATOM 2 H HOH 266 -16.192 15.167 13.855 0.00 0.00 +0.000 HD +ATOM 3 H HOH 266 -17.485 14.262 13.726 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 267 -18.412 16.582 12.221 0.00 0.00 -0.410 OA +ATOM 2 H HOH 267 -17.442 16.582 12.221 0.00 0.00 +0.000 HD +ATOM 3 H HOH 267 -18.735 16.265 13.079 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 268 -13.488 21.839 11.276 0.00 0.00 -0.410 OA +ATOM 2 H HOH 268 -12.518 21.839 11.276 0.00 0.00 +0.000 HD +ATOM 3 H HOH 268 -13.811 22.702 11.578 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 269 -15.430 25.662 17.661 0.00 0.00 -0.410 OA +ATOM 2 H HOH 269 -14.460 25.662 17.661 0.00 0.00 +0.000 HD +ATOM 3 H HOH 269 -15.753 26.343 17.051 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 270 -19.669 27.838 11.043 0.00 0.00 -0.410 OA +ATOM 2 H HOH 270 -18.699 27.838 11.043 0.00 0.00 +0.000 HD +ATOM 3 H HOH 270 -19.992 27.313 11.792 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 271 -13.970 28.921 16.850 0.00 0.00 -0.410 OA +ATOM 2 H HOH 271 -13.000 28.921 16.850 0.00 0.00 +0.000 HD +ATOM 3 H HOH 271 -14.293 29.221 15.986 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 272 -14.122 24.194 10.828 0.00 0.00 -0.410 OA +ATOM 2 H HOH 272 -13.152 24.194 10.828 0.00 0.00 +0.000 HD +ATOM 3 H HOH 272 -14.445 25.060 11.123 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 273 -15.641 29.536 19.646 0.00 0.00 -0.410 OA +ATOM 2 H HOH 273 -14.671 29.536 19.646 0.00 0.00 +0.000 HD +ATOM 3 H HOH 273 -15.964 30.228 20.244 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 274 -15.315 34.381 13.316 0.00 0.00 -0.410 OA +ATOM 2 H HOH 274 -14.345 34.381 13.316 0.00 0.00 +0.000 HD +ATOM 3 H HOH 274 -15.638 34.423 12.402 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 275 -4.070 10.974 27.786 0.00 0.00 -0.410 OA +ATOM 2 H HOH 275 -3.100 10.974 27.786 0.00 0.00 +0.000 HD +ATOM 3 H HOH 275 -4.393 10.086 27.568 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 276 0.252 12.610 21.263 0.00 0.00 -0.410 OA +ATOM 2 H HOH 276 1.222 12.610 21.263 0.00 0.00 +0.000 HD +ATOM 3 H HOH 276 -0.071 13.239 21.927 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 277 1.253 7.731 28.429 0.00 0.00 -0.410 OA +ATOM 2 H HOH 277 2.223 7.731 28.429 0.00 0.00 +0.000 HD +ATOM 3 H HOH 277 0.930 8.212 27.651 0.00 0.00 +0.000 HD +TER diff --git a/maize/steps/mai/docking/data/1UYD_grid_constraints.zip b/maize/steps/mai/docking/data/1UYD_grid_constraints.zip new file mode 100644 index 0000000..2468560 Binary files /dev/null and b/maize/steps/mai/docking/data/1UYD_grid_constraints.zip differ diff --git a/maize/steps/mai/docking/data/1UYD_grid_no_constraints.zip b/maize/steps/mai/docking/data/1UYD_grid_no_constraints.zip new file mode 100644 index 0000000..f2c95b7 Binary files /dev/null and b/maize/steps/mai/docking/data/1UYD_grid_no_constraints.zip differ diff --git a/maize/steps/mai/docking/data/1UYD_ligand.sdf b/maize/steps/mai/docking/data/1UYD_ligand.sdf new file mode 100644 index 0000000..0bfe5aa --- /dev/null +++ b/maize/steps/mai/docking/data/1UYD_ligand.sdf @@ -0,0 +1,112 @@ +mol2 + RDKit 3D + + 52 54 0 0 0 0 0 0 0 0999 V2000 + 3.4152 0.3882 3.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1544 -1.0121 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2574 -1.0060 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8932 -0.2622 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1195 -0.4875 -1.0781 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2384 0.3327 -1.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7634 1.6648 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5032 1.4961 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7055 1.2045 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9039 1.0396 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1056 0.7434 -1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.2417 0.5666 -2.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8860 1.1749 1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0272 1.0305 1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3488 0.7325 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6779 1.4641 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6996 1.5805 3.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5467 1.7514 3.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4937 1.6274 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7230 -0.2191 -2.8595 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3288 -1.4182 -2.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1996 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affinity map +map 1stp_protein.SA.map # atom-specific affinity map +map 1stp_protein.HD.map # atom-specific affinity map +elecmap 1stp_protein.e.map # electrostatic potential map +dsolvmap 1stp_protein.d.map # desolvation potential map +dielectric -0.1465 # <0, AD4 distance-dep.diel;>0, constant diff --git a/maize/steps/mai/docking/data/1stp/1stp_protein.A.map b/maize/steps/mai/docking/data/1stp/1stp_protein.A.map new file mode 100644 index 0000000..070bcce --- /dev/null +++ b/maize/steps/mai/docking/data/1stp/1stp_protein.A.map @@ -0,0 +1,18981 @@ +GRID_PARAMETER_FILE ./1stp.gpf +GRID_DATA_FILE 1stp_protein.maps.fld +MACROMOLECULE 1stp_protein.pdbqt +SPACING 0.375 +NELEMENTS 24 22 32 +CENTER 10.734 2.033 -11.537 +-0.021 +-0.029 +-0.041 +-0.055 +-0.073 +-0.094 +-0.115 +-0.135 +-0.150 +-0.137 +-0.026 +0.430 +2.125 +7.600 +18.712 +23.730 +14.061 +5.740 +2.316 +1.415 +1.201 +0.915 +0.555 +0.408 +0.657 +-0.025 +-0.034 +-0.049 +-0.066 +-0.085 +-0.107 +-0.126 +-0.136 +-0.112 +0.009 +0.383 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1stp_protein.pdbqt +#GRID_PARAMETER_FILE ./1stp.gpf +# +ndim=3 # number of dimensions in the field +dim1=25 # number of x-elements +dim2=23 # number of y-elements +dim3=33 # number of z-elements +nspace=3 # number of physical coordinates per point +veclen=8 # number of affinity values at each point +data=float # data type (byte, integer, float, double) +field=uniform # field type (uniform, rectilinear, irregular) +coord 1 file=1stp_protein.maps.xyz filetype=ascii offset=0 +coord 2 file=1stp_protein.maps.xyz filetype=ascii offset=2 +coord 3 file=1stp_protein.maps.xyz filetype=ascii offset=4 +label=A-affinity # component label for variable 1 +label=C-affinity # component label for variable 2 +label=OA-affinity # component label for variable 3 +label=N-affinity # component label for variable 4 +label=S-affinity # component label for variable 5 +label=HD-affinity # component label for variable 6 +label=Electrostatics # component label for variable 6 +label=Desolvation # component label for variable 7 +# +# location of affinity grid files and how to read them +# +variable 1 file=1stp_protein.A.map filetype=ascii skip=6 +variable 2 file=1stp_protein.C.map filetype=ascii skip=6 +variable 3 file=1stp_protein.OA.map filetype=ascii skip=6 +variable 4 file=1stp_protein.N.map filetype=ascii skip=6 +variable 5 file=1stp_protein.S.map filetype=ascii skip=6 +variable 6 file=1stp_protein.HD.map filetype=ascii skip=6 +variable 7 file=1stp_protein.e.map filetype=ascii skip=6 +variable 8 file=1stp_protein.d.map filetype=ascii skip=6 diff --git a/maize/steps/mai/docking/data/1stp/1stp_protein.maps.xyz b/maize/steps/mai/docking/data/1stp/1stp_protein.maps.xyz new file mode 100644 index 0000000..5f66592 --- /dev/null +++ b/maize/steps/mai/docking/data/1stp/1stp_protein.maps.xyz @@ -0,0 +1,3 @@ +6.234 15.234 +-2.092 6.158 +-17.537 -5.537 diff --git a/maize/steps/mai/docking/data/1stp/1stp_protein.pdbqt b/maize/steps/mai/docking/data/1stp/1stp_protein.pdbqt new file mode 100644 index 0000000..fd4f079 --- /dev/null +++ b/maize/steps/mai/docking/data/1stp/1stp_protein.pdbqt @@ -0,0 +1,1118 @@ +REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 +ATOM 1 N ALA A 13 22.637 5.768 11.762 1.00 44.60 -0.067 N +ATOM 2 HN1 ALA A 13 23.165 6.583 12.075 1.00 0.00 0.275 HD +ATOM 3 HN2 ALA A 13 22.081 5.331 12.497 1.00 0.00 0.275 HD +ATOM 4 HN3 ALA A 13 21.858 5.994 11.143 1.00 0.00 0.275 HD +ATOM 5 CA ALA A 13 23.655 4.852 11.146 1.00 44.15 0.270 C +ATOM 6 C ALA A 13 24.276 5.552 9.942 1.00 43.61 0.248 C +ATOM 7 O ALA A 13 23.942 5.192 8.794 1.00 43.25 -0.271 OA +ATOM 8 CB ALA A 13 22.855 3.616 10.672 1.00 44.78 0.050 C +ATOM 9 N GLU A 14 25.105 6.547 10.225 1.00 43.22 -0.346 N +ATOM 10 HN GLU A 14 25.296 6.800 11.195 1.00 0.00 0.163 HD +ATOM 11 CA GLU A 14 25.757 7.295 9.106 1.00 42.92 0.177 C +ATOM 12 C GLU A 14 26.700 6.354 8.368 1.00 41.56 0.241 C +ATOM 13 O GLU A 14 26.518 6.056 7.172 1.00 40.18 -0.271 OA +ATOM 14 CB GLU A 14 26.466 8.527 9.586 1.00 45.21 0.045 C +ATOM 15 CG GLU A 14 27.845 8.854 8.986 1.00 47.97 0.116 C +ATOM 16 CD GLU A 14 28.867 9.066 10.093 1.00 50.45 0.172 C +ATOM 17 OE1 GLU A 14 28.521 9.455 11.215 1.00 51.48 -0.648 OA +ATOM 18 OE2 GLU A 14 30.036 8.755 9.757 1.00 51.38 -0.648 OA +ATOM 19 N ALA A 15 27.675 5.862 9.102 1.00 41.06 -0.346 N +ATOM 20 HN ALA A 15 27.747 6.149 10.078 1.00 0.00 0.163 HD +ATOM 21 CA ALA A 15 28.670 4.909 8.567 1.00 40.49 0.172 C +ATOM 22 C ALA A 15 27.967 3.731 7.889 1.00 39.77 0.240 C +ATOM 23 O ALA A 15 28.252 3.401 6.716 1.00 40.22 -0.271 OA +ATOM 24 CB ALA A 15 29.602 4.450 9.691 1.00 40.43 0.042 C +ATOM 25 N GLY A 16 27.052 3.130 8.627 1.00 38.49 -0.351 N +ATOM 26 HN GLY A 16 26.887 3.512 9.558 1.00 0.00 0.163 HD +ATOM 27 CA GLY A 16 26.260 1.979 8.240 1.00 36.65 0.225 C +ATOM 28 C GLY A 16 25.510 2.173 6.944 1.00 35.22 0.236 C +ATOM 29 O GLY A 16 25.704 1.376 6.004 1.00 34.92 -0.272 OA +ATOM 30 N ILE A 17 24.701 3.236 6.914 1.00 33.99 -0.346 N +ATOM 31 HN ILE A 17 24.650 3.844 7.731 1.00 0.00 0.163 HD +ATOM 32 CA ILE A 17 23.885 3.552 5.738 1.00 31.84 0.180 C +ATOM 33 C ILE A 17 24.692 3.950 4.514 1.00 30.62 0.241 C +ATOM 34 O ILE A 17 24.336 3.466 3.415 1.00 29.72 -0.271 OA +ATOM 35 CB ILE A 17 22.692 4.509 6.032 1.00 30.59 0.013 C +ATOM 36 CG1 ILE A 17 21.846 3.998 7.223 1.00 29.88 0.002 C +ATOM 37 CG2 ILE A 17 21.831 4.759 4.766 1.00 30.17 0.012 C +ATOM 38 CD1 ILE A 17 20.910 5.057 7.876 1.00 29.08 0.005 C +ATOM 39 N THR A 18 25.696 4.780 4.697 1.00 30.04 -0.344 N +ATOM 40 HN THR A 18 25.891 5.113 5.641 1.00 0.00 0.163 HD +ATOM 41 CA THR A 18 26.543 5.243 3.598 1.00 29.04 0.205 C +ATOM 42 C THR A 18 27.140 4.054 2.851 1.00 28.21 0.243 C +ATOM 43 O THR A 18 27.625 3.098 3.487 1.00 28.76 -0.271 OA +ATOM 44 CB THR A 18 27.655 6.269 4.001 1.00 29.24 0.146 C +ATOM 45 OG1 THR A 18 27.016 7.258 4.855 1.00 31.12 -0.393 OA +ATOM 46 HG1 THR A 18 26.608 6.848 5.608 1.00 0.00 0.210 HD +ATOM 47 CG2 THR A 18 28.318 6.935 2.778 1.00 28.67 0.042 C +ATOM 48 N GLY A 19 27.077 4.127 1.533 1.00 26.95 -0.350 N +ATOM 49 HN GLY A 19 26.657 4.951 1.103 1.00 0.00 0.163 HD +ATOM 50 CA GLY A 19 27.589 3.066 0.677 1.00 25.82 0.225 C +ATOM 51 C GLY A 19 26.759 2.886 -0.582 1.00 24.95 0.236 C +ATOM 52 O GLY A 19 25.908 3.713 -0.928 1.00 24.79 -0.272 OA +ATOM 53 N THR A 20 27.089 1.799 -1.254 1.00 24.26 -0.344 N +ATOM 54 HN THR A 20 27.841 1.220 -0.880 1.00 0.00 0.163 HD +ATOM 55 CA THR A 20 26.448 1.364 -2.504 1.00 23.70 0.205 C +ATOM 56 C THR A 20 25.617 0.134 -2.174 1.00 23.24 0.243 C +ATOM 57 O THR A 20 26.185 -0.786 -1.558 1.00 23.64 -0.271 OA +ATOM 58 CB THR A 20 27.522 1.082 -3.619 1.00 23.37 0.146 C +ATOM 59 OG1 THR A 20 28.094 2.403 -3.938 1.00 24.35 -0.393 OA +ATOM 60 HG1 THR A 20 28.422 2.831 -3.156 1.00 0.00 0.210 HD +ATOM 61 CG2 THR A 20 26.994 0.393 -4.878 1.00 23.02 0.042 C +ATOM 62 N TRP A 21 24.366 0.122 -2.552 1.00 22.64 -0.346 N +ATOM 63 HN TRP A 21 23.999 0.922 -3.067 1.00 0.00 0.163 HD +ATOM 64 CA TRP A 21 23.460 -1.019 -2.257 1.00 22.01 0.181 C +ATOM 65 C TRP A 21 22.792 -1.485 -3.553 1.00 21.90 0.241 C +ATOM 66 O TRP A 21 22.637 -0.673 -4.482 1.00 21.96 -0.271 OA +ATOM 67 CB TRP A 21 22.373 -0.480 -1.310 1.00 21.05 0.075 C +ATOM 68 CG TRP A 21 22.813 0.111 -0.027 1.00 20.48 -0.028 A +ATOM 69 CD1 TRP A 21 23.285 1.370 0.228 1.00 20.35 0.096 A +ATOM 70 CD2 TRP A 21 22.780 -0.560 1.246 1.00 20.29 -0.002 A +ATOM 71 NE1 TRP A 21 23.567 1.523 1.568 1.00 20.70 -0.365 N +ATOM 72 HE1 TRP A 21 23.935 2.367 2.007 1.00 0.00 0.165 HD +ATOM 73 CE2 TRP A 21 23.271 0.355 2.210 1.00 20.31 0.042 A +ATOM 74 CE3 TRP A 21 22.395 -1.838 1.642 1.00 19.89 0.014 A +ATOM 75 CZ2 TRP A 21 23.362 0.014 3.552 1.00 20.32 0.030 A +ATOM 76 CZ3 TRP A 21 22.511 -2.184 2.971 1.00 19.86 0.001 A +ATOM 77 CH2 TRP A 21 22.967 -1.272 3.917 1.00 20.01 0.002 A +ATOM 78 N TYR A 22 22.367 -2.720 -3.586 1.00 21.84 -0.346 N +ATOM 79 HN TYR A 22 22.539 -3.298 -2.764 1.00 0.00 0.163 HD +ATOM 80 CA TYR A 22 21.665 -3.337 -4.707 1.00 21.44 0.180 C +ATOM 81 C TYR A 22 20.402 -4.034 -4.177 1.00 21.20 0.241 C +ATOM 82 O TYR A 22 20.429 -4.643 -3.094 1.00 21.54 -0.271 OA +ATOM 83 CB TYR A 22 22.522 -4.462 -5.355 1.00 22.44 0.073 C +ATOM 84 CG TYR A 22 23.910 -3.948 -5.654 1.00 23.56 -0.056 A +ATOM 85 CD1 TYR A 22 24.180 -3.312 -6.866 1.00 23.82 0.010 A +ATOM 86 CD2 TYR A 22 24.914 -4.053 -4.687 1.00 24.10 0.010 A +ATOM 87 CE1 TYR A 22 25.441 -2.795 -7.117 1.00 24.71 0.037 A +ATOM 88 CE2 TYR A 22 26.183 -3.541 -4.935 1.00 25.16 0.037 A +ATOM 89 CZ TYR A 22 26.431 -2.919 -6.161 1.00 25.69 0.065 A +ATOM 90 OH TYR A 22 27.685 -2.422 -6.439 1.00 27.06 -0.361 OA +ATOM 91 HH TYR A 22 27.854 -1.999 -7.273 1.00 0.00 0.217 HD +ATOM 92 N ASN A 23 19.357 -3.943 -4.968 1.00 20.71 -0.346 N +ATOM 93 HN ASN A 23 19.413 -3.412 -5.837 1.00 0.00 0.163 HD +ATOM 94 CA ASN A 23 18.094 -4.622 -4.582 1.00 20.28 0.185 C +ATOM 95 C ASN A 23 18.019 -5.894 -5.441 1.00 20.02 0.241 C +ATOM 96 O ASN A 23 18.869 -6.158 -6.306 1.00 19.94 -0.271 OA +ATOM 97 CB ASN A 23 16.909 -3.690 -4.587 1.00 20.09 0.137 C +ATOM 98 CG ASN A 23 16.405 -3.273 -5.953 1.00 19.72 0.217 C +ATOM 99 OD1 ASN A 23 16.817 -3.843 -6.991 1.00 19.72 -0.274 OA +ATOM 100 ND2 ASN A 23 15.526 -2.277 -5.990 1.00 18.49 -0.370 N +ATOM 101 1HD2 ASN A 23 15.187 -1.996 -6.910 1.00 0.00 0.159 HD +ATOM 102 2HD2 ASN A 23 15.191 -1.813 -5.146 1.00 0.00 0.159 HD +ATOM 103 N GLN A 24 16.986 -6.649 -5.200 1.00 20.05 -0.346 N +ATOM 104 HN GLN A 24 16.347 -6.323 -4.475 1.00 0.00 0.163 HD +ATOM 105 CA GLN A 24 16.644 -7.892 -5.840 1.00 19.87 0.177 C +ATOM 106 C GLN A 24 16.462 -7.771 -7.335 1.00 20.21 0.241 C +ATOM 107 O GLN A 24 16.382 -8.859 -7.941 1.00 20.69 -0.271 OA +ATOM 108 CB GLN A 24 15.455 -8.589 -5.183 1.00 18.77 0.044 C +ATOM 109 CG GLN A 24 14.109 -8.051 -5.551 1.00 18.83 0.105 C +ATOM 110 CD GLN A 24 13.755 -6.679 -5.043 1.00 19.08 0.215 C +ATOM 111 OE1 GLN A 24 14.347 -6.131 -4.116 1.00 19.16 -0.274 OA +ATOM 112 NE2 GLN A 24 12.726 -6.081 -5.650 1.00 18.73 -0.370 N +ATOM 113 1HE2 GLN A 24 12.235 -6.536 -6.419 1.00 0.00 0.159 HD +ATOM 114 2HE2 GLN A 24 12.486 -5.151 -5.306 1.00 0.00 0.159 HD +ATOM 115 N LEU A 25 16.365 -6.594 -7.917 1.00 20.21 -0.346 N +ATOM 116 HN LEU A 25 16.405 -5.765 -7.324 1.00 0.00 0.163 HD +ATOM 117 CA LEU A 25 16.205 -6.397 -9.351 1.00 20.44 0.177 C +ATOM 118 C LEU A 25 17.501 -5.953 -10.041 1.00 20.83 0.240 C +ATOM 119 O LEU A 25 17.486 -5.772 -11.278 1.00 21.24 -0.271 OA +ATOM 120 CB LEU A 25 15.125 -5.349 -9.630 1.00 20.19 0.038 C +ATOM 121 CG LEU A 25 13.726 -5.565 -9.119 1.00 20.31 -0.020 C +ATOM 122 CD1 LEU A 25 12.904 -4.280 -9.164 1.00 19.90 0.009 C +ATOM 123 CD2 LEU A 25 13.072 -6.648 -9.968 1.00 20.44 0.009 C +ATOM 124 N GLY A 26 18.545 -5.703 -9.273 1.00 20.88 -0.351 N +ATOM 125 HN GLY A 26 18.454 -5.833 -8.265 1.00 0.00 0.163 HD +ATOM 126 CA GLY A 26 19.820 -5.250 -9.805 1.00 20.85 0.225 C +ATOM 127 C GLY A 26 19.908 -3.739 -9.864 1.00 21.25 0.236 C +ATOM 128 O GLY A 26 20.817 -3.187 -10.535 1.00 21.85 -0.272 OA +ATOM 129 N SER A 27 19.023 -3.047 -9.176 1.00 21.08 -0.344 N +ATOM 130 HN SER A 27 18.302 -3.535 -8.645 1.00 0.00 0.163 HD +ATOM 131 CA SER A 27 19.066 -1.569 -9.167 1.00 21.11 0.200 C +ATOM 132 C SER A 27 20.175 -1.158 -8.200 1.00 21.27 0.243 C +ATOM 133 O SER A 27 20.447 -1.901 -7.236 1.00 21.37 -0.271 OA +ATOM 134 CB SER A 27 17.720 -0.974 -8.830 1.00 21.22 0.199 C +ATOM 135 OG SER A 27 16.760 -1.313 -9.833 1.00 21.28 -0.398 OA +ATOM 136 HG SER A 27 15.913 -0.939 -9.621 1.00 0.00 0.209 HD +ATOM 137 N THR A 28 20.776 -0.022 -8.444 1.00 21.25 -0.344 N +ATOM 138 HN THR A 28 20.452 0.511 -9.251 1.00 0.00 0.163 HD +ATOM 139 CA THR A 28 21.858 0.544 -7.672 1.00 21.37 0.205 C +ATOM 140 C THR A 28 21.433 1.841 -6.973 1.00 21.19 0.243 C +ATOM 141 O THR A 28 20.995 2.791 -7.650 1.00 21.38 -0.271 OA +ATOM 142 CB THR A 28 23.099 0.913 -8.602 1.00 22.62 0.146 C +ATOM 143 OG1 THR A 28 23.489 -0.317 -9.266 1.00 23.90 -0.393 OA +ATOM 144 HG1 THR A 28 22.782 -0.741 -9.738 1.00 0.00 0.210 HD +ATOM 145 CG2 THR A 28 24.236 1.595 -7.842 1.00 22.77 0.042 C +ATOM 146 N PHE A 29 21.650 1.838 -5.696 1.00 20.82 -0.346 N +ATOM 147 HN PHE A 29 22.072 0.996 -5.304 1.00 0.00 0.163 HD +ATOM 148 CA PHE A 29 21.351 2.921 -4.760 1.00 20.63 0.180 C +ATOM 149 C PHE A 29 22.651 3.366 -4.086 1.00 21.31 0.241 C +ATOM 150 O PHE A 29 23.219 2.637 -3.247 1.00 21.63 -0.271 OA +ATOM 151 CB PHE A 29 20.289 2.437 -3.771 1.00 18.99 0.073 C +ATOM 152 CG PHE A 29 19.924 3.226 -2.572 1.00 17.52 -0.056 A +ATOM 153 CD1 PHE A 29 19.624 4.589 -2.646 1.00 16.99 0.007 A +ATOM 154 CD2 PHE A 29 19.858 2.586 -1.324 1.00 17.15 0.007 A +ATOM 155 CE1 PHE A 29 19.269 5.312 -1.492 1.00 16.41 0.001 A +ATOM 156 CE2 PHE A 29 19.511 3.283 -0.168 1.00 16.67 0.001 A +ATOM 157 CZ PHE A 29 19.226 4.650 -0.261 1.00 16.24 0.000 A +ATOM 158 N ILE A 30 23.096 4.550 -4.459 1.00 21.61 -0.346 N +ATOM 159 HN ILE A 30 22.584 5.079 -5.165 1.00 0.00 0.163 HD +ATOM 160 CA ILE A 30 24.331 5.124 -3.867 1.00 22.21 0.180 C +ATOM 161 C ILE A 30 23.926 6.266 -2.939 1.00 22.70 0.241 C +ATOM 162 O ILE A 30 23.442 7.293 -3.443 1.00 22.40 -0.271 OA +ATOM 163 CB ILE A 30 25.302 5.545 -5.027 1.00 21.94 0.013 C +ATOM 164 CG1 ILE A 30 25.631 4.294 -5.900 1.00 21.62 0.002 C +ATOM 165 CG2 ILE A 30 26.592 6.245 -4.544 1.00 21.36 0.012 C +ATOM 166 CD1 ILE A 30 26.284 4.632 -7.256 1.00 20.86 0.005 C +ATOM 167 N VAL A 31 24.091 6.077 -1.641 1.00 23.63 -0.346 N +ATOM 168 HN VAL A 31 24.479 5.183 -1.340 1.00 0.00 0.163 HD +ATOM 169 CA VAL A 31 23.764 7.040 -0.618 1.00 24.73 0.180 C +ATOM 170 C VAL A 31 24.943 7.444 0.315 1.00 25.63 0.241 C +ATOM 171 O VAL A 31 25.874 6.714 0.599 1.00 26.16 -0.271 OA +ATOM 172 CB VAL A 31 22.710 6.502 0.410 1.00 24.33 0.009 C +ATOM 173 CG1 VAL A 31 21.366 7.110 0.350 1.00 24.56 0.012 C +ATOM 174 CG2 VAL A 31 22.772 5.017 0.528 1.00 24.61 0.012 C +ATOM 175 N THR A 32 24.698 8.599 0.895 1.00 25.81 -0.344 N +ATOM 176 HN THR A 32 23.843 9.073 0.603 1.00 0.00 0.163 HD +ATOM 177 CA THR A 32 25.480 9.272 1.883 1.00 26.54 0.205 C +ATOM 178 C THR A 32 24.477 9.765 2.974 1.00 27.20 0.243 C +ATOM 179 O THR A 32 23.568 10.533 2.624 1.00 27.42 -0.271 OA +ATOM 180 CB THR A 32 26.253 10.564 1.426 1.00 26.84 0.146 C +ATOM 181 OG1 THR A 32 26.920 10.224 0.193 1.00 28.33 -0.393 OA +ATOM 182 HG1 THR A 32 27.387 11.004 -0.083 1.00 0.00 0.210 HD +ATOM 183 CG2 THR A 32 27.206 11.021 2.539 1.00 26.54 0.042 C +ATOM 184 N ALA A 33 24.707 9.315 4.179 1.00 27.73 -0.346 N +ATOM 185 HN ALA A 33 25.493 8.686 4.345 1.00 0.00 0.163 HD +ATOM 186 CA ALA A 33 23.840 9.711 5.293 1.00 28.49 0.172 C +ATOM 187 C ALA A 33 24.523 10.862 6.020 1.00 29.30 0.240 C +ATOM 188 O ALA A 33 25.606 10.620 6.585 1.00 29.92 -0.271 OA +ATOM 189 CB ALA A 33 23.598 8.516 6.183 1.00 28.47 0.042 C +ATOM 190 N GLY A 34 23.945 12.039 5.978 1.00 29.42 -0.351 N +ATOM 191 HN GLY A 34 23.083 12.136 5.441 1.00 0.00 0.163 HD +ATOM 192 CA GLY A 34 24.472 13.215 6.660 1.00 29.94 0.225 C +ATOM 193 C GLY A 34 24.231 13.047 8.166 1.00 30.70 0.236 C +ATOM 194 O GLY A 34 23.364 12.288 8.613 1.00 30.58 -0.272 OA +ATOM 195 N ALA A 35 25.011 13.794 8.920 1.00 31.50 -0.347 N +ATOM 196 HN ALA A 35 25.673 14.406 8.443 1.00 0.00 0.163 HD +ATOM 197 CA ALA A 35 25.010 13.822 10.383 1.00 31.85 0.172 C +ATOM 198 C ALA A 35 23.675 14.336 10.918 1.00 32.18 0.240 C +ATOM 199 O ALA A 35 23.286 13.959 12.033 1.00 32.80 -0.271 OA +ATOM 200 CB ALA A 35 26.099 14.789 10.870 1.00 32.25 0.042 C +ATOM 201 N ASP A 36 23.066 15.195 10.142 1.00 31.87 -0.346 N +ATOM 202 HN ASP A 36 23.527 15.427 9.262 1.00 0.00 0.163 HD +ATOM 203 CA ASP A 36 21.800 15.850 10.408 1.00 31.42 0.186 C +ATOM 204 C ASP A 36 20.565 15.073 9.947 1.00 30.61 0.241 C +ATOM 205 O ASP A 36 19.481 15.709 9.826 1.00 30.77 -0.271 OA +ATOM 206 CB ASP A 36 21.836 17.203 9.593 1.00 32.66 0.147 C +ATOM 207 CG ASP A 36 22.032 16.817 8.119 1.00 33.96 0.175 C +ATOM 208 OD1 ASP A 36 22.715 15.807 7.849 1.00 34.55 -0.648 OA +ATOM 209 OD2 ASP A 36 21.500 17.558 7.259 1.00 34.25 -0.648 OA +ATOM 210 N GLY A 37 20.696 13.810 9.632 1.00 29.48 -0.351 N +ATOM 211 HN GLY A 37 21.619 13.381 9.701 1.00 0.00 0.163 HD +ATOM 212 CA GLY A 37 19.573 12.989 9.186 1.00 27.95 0.225 C +ATOM 213 C GLY A 37 19.171 13.168 7.741 1.00 26.60 0.236 C +ATOM 214 O GLY A 37 18.034 12.806 7.369 1.00 26.00 -0.272 OA +ATOM 215 N ALA A 38 20.086 13.683 6.932 1.00 25.74 -0.347 N +ATOM 216 HN ALA A 38 20.993 13.942 7.320 1.00 0.00 0.163 HD +ATOM 217 CA ALA A 38 19.845 13.896 5.492 1.00 24.69 0.172 C +ATOM 218 C ALA A 38 20.443 12.750 4.671 1.00 24.04 0.240 C +ATOM 219 O ALA A 38 21.480 12.174 5.047 1.00 24.17 -0.271 OA +ATOM 220 CB ALA A 38 20.367 15.233 5.042 1.00 23.93 0.042 C +ATOM 221 N LEU A 39 19.729 12.409 3.608 1.00 23.06 -0.346 N +ATOM 222 HN LEU A 39 18.855 12.903 3.429 1.00 0.00 0.163 HD +ATOM 223 CA LEU A 39 20.141 11.349 2.674 1.00 22.06 0.177 C +ATOM 224 C LEU A 39 20.215 12.031 1.281 1.00 21.84 0.241 C +ATOM 225 O LEU A 39 19.258 12.763 0.937 1.00 21.95 -0.271 OA +ATOM 226 CB LEU A 39 19.167 10.217 2.673 1.00 20.95 0.038 C +ATOM 227 CG LEU A 39 18.853 9.261 3.766 1.00 20.15 -0.020 C +ATOM 228 CD1 LEU A 39 17.776 8.269 3.253 1.00 19.73 0.009 C +ATOM 229 CD2 LEU A 39 20.058 8.473 4.267 1.00 19.35 0.009 C +ATOM 230 N THR A 40 21.311 11.811 0.612 1.00 21.43 -0.344 N +ATOM 231 HN THR A 40 22.047 11.245 1.035 1.00 0.00 0.163 HD +ATOM 232 CA THR A 40 21.515 12.360 -0.742 1.00 21.58 0.205 C +ATOM 233 C THR A 40 22.259 11.282 -1.523 1.00 21.54 0.243 C +ATOM 234 O THR A 40 22.885 10.392 -0.891 1.00 22.18 -0.271 OA +ATOM 235 CB THR A 40 22.142 13.786 -0.806 1.00 22.00 0.146 C +ATOM 236 OG1 THR A 40 23.552 13.602 -0.506 1.00 23.37 -0.393 OA +ATOM 237 HG1 THR A 40 23.934 14.471 -0.545 1.00 0.00 0.210 HD +ATOM 238 CG2 THR A 40 21.564 14.808 0.174 1.00 21.45 0.042 C +ATOM 239 N GLY A 41 22.146 11.278 -2.830 1.00 20.99 -0.350 N +ATOM 240 HN GLY A 41 21.595 11.999 -3.296 1.00 0.00 0.163 HD +ATOM 241 CA GLY A 41 22.809 10.241 -3.619 1.00 20.35 0.225 C +ATOM 242 C GLY A 41 22.198 10.134 -5.006 1.00 20.35 0.236 C +ATOM 243 O GLY A 41 21.601 11.058 -5.571 1.00 20.66 -0.272 OA +ATOM 244 N THR A 42 22.359 8.936 -5.513 1.00 19.99 -0.344 N +ATOM 245 HN THR A 42 22.789 8.221 -4.926 1.00 0.00 0.163 HD +ATOM 246 CA THR A 42 21.958 8.561 -6.875 1.00 19.44 0.205 C +ATOM 247 C THR A 42 21.253 7.232 -6.905 1.00 19.63 0.243 C +ATOM 248 O THR A 42 21.579 6.348 -6.079 1.00 20.04 -0.271 OA +ATOM 249 CB THR A 42 23.374 8.473 -7.624 1.00 18.87 0.146 C +ATOM 250 OG1 THR A 42 23.494 9.693 -8.370 1.00 19.74 -0.393 OA +ATOM 251 HG1 THR A 42 23.257 10.515 -7.956 1.00 0.00 0.210 HD +ATOM 252 CG2 THR A 42 23.745 7.188 -8.271 1.00 18.38 0.042 C +ATOM 253 N TYR A 43 20.313 7.114 -7.840 1.00 19.30 -0.346 N +ATOM 254 HN TYR A 43 20.113 7.908 -8.449 1.00 0.00 0.163 HD +ATOM 255 CA TYR A 43 19.562 5.875 -8.014 1.00 19.01 0.180 C +ATOM 256 C TYR A 43 19.528 5.541 -9.507 1.00 19.71 0.241 C +ATOM 257 O TYR A 43 19.314 6.428 -10.347 1.00 19.79 -0.271 OA +ATOM 258 CB TYR A 43 18.119 5.957 -7.475 1.00 17.53 0.073 C +ATOM 259 CG TYR A 43 17.509 4.591 -7.205 1.00 16.48 -0.056 A +ATOM 260 CD1 TYR A 43 16.910 3.828 -8.213 1.00 15.58 0.010 A +ATOM 261 CD2 TYR A 43 17.545 4.068 -5.912 1.00 16.18 0.010 A +ATOM 262 CE1 TYR A 43 16.372 2.579 -7.972 1.00 15.37 0.037 A +ATOM 263 CE2 TYR A 43 16.996 2.820 -5.633 1.00 16.42 0.037 A +ATOM 264 CZ TYR A 43 16.399 2.086 -6.666 1.00 16.74 0.065 A +ATOM 265 OH TYR A 43 15.879 0.861 -6.317 1.00 17.51 -0.361 OA +ATOM 266 HH TYR A 43 15.474 0.363 -7.018 1.00 0.00 0.217 HD +ATOM 267 N GLU A 44 19.731 4.266 -9.771 1.00 20.30 -0.346 N +ATOM 268 HN GLU A 44 19.928 3.622 -9.005 1.00 0.00 0.163 HD +ATOM 269 CA GLU A 44 19.679 3.749 -11.155 1.00 20.76 0.177 C +ATOM 270 C GLU A 44 18.907 2.423 -11.117 1.00 20.61 0.241 C +ATOM 271 O GLU A 44 19.262 1.482 -10.400 1.00 20.49 -0.271 OA +ATOM 272 CB GLU A 44 21.048 3.519 -11.717 1.00 22.61 0.045 C +ATOM 273 CG GLU A 44 21.200 2.617 -12.939 1.00 24.44 0.116 C +ATOM 274 CD GLU A 44 22.586 2.714 -13.531 1.00 25.93 0.172 C +ATOM 275 OE1 GLU A 44 23.511 3.223 -12.929 1.00 26.65 -0.648 OA +ATOM 276 OE2 GLU A 44 22.632 2.250 -14.677 1.00 27.68 -0.648 OA +ATOM 277 N SER A 45 17.830 2.407 -11.863 1.00 20.51 -0.344 N +ATOM 278 HN SER A 45 17.628 3.253 -12.395 1.00 0.00 0.163 HD +ATOM 279 CA SER A 45 16.900 1.311 -12.007 1.00 20.54 0.200 C +ATOM 280 C SER A 45 17.263 0.355 -13.127 1.00 21.02 0.243 C +ATOM 281 O SER A 45 17.630 0.756 -14.258 1.00 21.74 -0.271 OA +ATOM 282 CB SER A 45 15.482 1.865 -12.268 1.00 19.82 0.199 C +ATOM 283 OG SER A 45 14.544 0.813 -12.082 1.00 19.60 -0.398 OA +ATOM 284 HG SER A 45 13.672 1.154 -12.243 1.00 0.00 0.209 HD +ATOM 285 N ALA A 46 17.129 -0.917 -12.820 1.00 21.06 -0.346 N +ATOM 286 HN ALA A 46 16.821 -1.163 -11.879 1.00 0.00 0.163 HD +ATOM 287 CA ALA A 46 17.404 -1.996 -13.776 1.00 20.90 0.172 C +ATOM 288 C ALA A 46 16.163 -2.256 -14.621 1.00 21.05 0.240 C +ATOM 289 O ALA A 46 16.231 -3.088 -15.550 1.00 21.90 -0.271 OA +ATOM 290 CB ALA A 46 17.761 -3.260 -12.974 1.00 20.41 0.042 C +ATOM 291 N VAL A 47 15.062 -1.626 -14.286 1.00 20.71 -0.346 N +ATOM 292 HN VAL A 47 15.098 -0.964 -13.511 1.00 0.00 0.163 HD +ATOM 293 CA VAL A 47 13.779 -1.828 -14.973 1.00 20.55 0.180 C +ATOM 294 C VAL A 47 12.989 -0.521 -15.090 1.00 20.47 0.241 C +ATOM 295 O VAL A 47 13.321 0.479 -14.462 1.00 20.37 -0.271 OA +ATOM 296 CB VAL A 47 12.948 -2.883 -14.178 1.00 20.03 0.009 C +ATOM 297 CG1 VAL A 47 13.660 -4.181 -13.920 1.00 19.25 0.012 C +ATOM 298 CG2 VAL A 47 12.436 -2.297 -12.854 1.00 20.03 0.012 C +ATOM 299 N GLY A 48 11.949 -0.587 -15.886 1.00 20.68 -0.351 N +ATOM 300 HN GLY A 48 11.776 -1.469 -16.368 1.00 0.00 0.163 HD +ATOM 301 CA GLY A 48 11.032 0.500 -16.128 1.00 20.99 0.225 C +ATOM 302 C GLY A 48 11.504 1.583 -17.076 1.00 21.14 0.236 C +ATOM 303 O GLY A 48 12.520 1.485 -17.760 1.00 21.67 -0.272 OA +ATOM 304 N ASN A 49 10.714 2.649 -17.113 1.00 21.07 -0.346 N +ATOM 305 HN ASN A 49 9.888 2.656 -16.515 1.00 0.00 0.163 HD +ATOM 306 CA ASN A 49 10.959 3.808 -17.958 1.00 21.26 0.185 C +ATOM 307 C ASN A 49 12.072 4.664 -17.369 1.00 21.40 0.241 C +ATOM 308 O ASN A 49 11.872 5.824 -16.948 1.00 21.08 -0.271 OA +ATOM 309 CB ASN A 49 9.659 4.509 -18.308 1.00 21.46 0.137 C +ATOM 310 CG ASN A 49 9.819 5.461 -19.473 1.00 22.31 0.217 C +ATOM 311 OD1 ASN A 49 8.969 6.328 -19.705 1.00 23.11 -0.274 OA +ATOM 312 ND2 ASN A 49 10.909 5.360 -20.230 1.00 23.50 -0.370 N +ATOM 313 1HD2 ASN A 49 11.017 6.002 -21.015 1.00 0.00 0.159 HD +ATOM 314 2HD2 ASN A 49 11.610 4.645 -20.039 1.00 0.00 0.159 HD +ATOM 315 N ALA A 50 13.264 4.071 -17.391 1.00 21.71 -0.346 N +ATOM 316 HN ALA A 50 13.360 3.142 -17.802 1.00 0.00 0.163 HD +ATOM 317 CA ALA A 50 14.448 4.747 -16.826 1.00 22.17 0.172 C +ATOM 318 C ALA A 50 15.747 4.318 -17.492 1.00 22.28 0.240 C +ATOM 319 O ALA A 50 15.844 3.239 -18.059 1.00 22.49 -0.271 OA +ATOM 320 CB ALA A 50 14.527 4.349 -15.330 1.00 22.33 0.042 C +ATOM 321 N GLU A 51 16.732 5.189 -17.359 1.00 22.30 -0.346 N +ATOM 322 HN GLU A 51 16.545 6.062 -16.866 1.00 0.00 0.163 HD +ATOM 323 CA GLU A 51 18.076 4.961 -17.884 1.00 22.89 0.177 C +ATOM 324 C GLU A 51 19.062 5.911 -17.192 1.00 22.78 0.241 C +ATOM 325 O GLU A 51 18.768 7.112 -17.011 1.00 23.09 -0.271 OA +ATOM 326 CB GLU A 51 18.221 5.188 -19.385 1.00 24.46 0.045 C +ATOM 327 CG GLU A 51 18.300 6.626 -19.891 1.00 26.20 0.116 C +ATOM 328 CD GLU A 51 18.376 6.752 -21.375 1.00 27.91 0.172 C +ATOM 329 OE1 GLU A 51 17.251 6.767 -21.916 1.00 29.09 -0.648 OA +ATOM 330 OE2 GLU A 51 19.397 6.800 -22.033 1.00 28.99 -0.648 OA +ATOM 331 N SER A 52 20.186 5.325 -16.840 1.00 22.49 -0.344 N +ATOM 332 HN SER A 52 20.304 4.330 -17.029 1.00 0.00 0.163 HD +ATOM 333 CA SER A 52 21.277 6.059 -16.183 1.00 22.57 0.200 C +ATOM 334 C SER A 52 20.923 6.402 -14.748 1.00 22.55 0.247 C +ATOM 335 O SER A 52 20.078 5.707 -14.140 1.00 22.38 -0.271 OA +ATOM 336 CB SER A 52 21.750 7.214 -17.025 1.00 22.90 0.199 C +ATOM 337 OG SER A 52 23.074 7.555 -16.713 1.00 24.14 -0.398 OA +ATOM 338 HG SER A 52 23.372 8.284 -17.244 1.00 0.00 0.209 HD +ATOM 339 N ARG A 53 21.553 7.425 -14.186 1.00 22.65 -0.321 N +ATOM 340 HN ARG A 53 22.219 7.947 -14.755 1.00 0.00 0.169 HD +ATOM 341 CA ARG A 53 21.356 7.846 -12.823 1.00 22.38 0.099 C +ATOM 342 C ARG A 53 20.462 9.030 -12.601 1.00 22.06 0.268 C +ATOM 343 O ARG A 53 20.428 9.981 -13.376 1.00 23.03 -0.266 OA +ATOM 344 CB ARG A 53 22.486 7.745 -11.884 1.00 22.92 0.010 C +ATOM 345 CG ARG A 53 23.928 7.853 -12.146 1.00 23.40 0.049 C +ATOM 346 CD ARG A 53 24.708 6.684 -11.580 1.00 23.74 0.142 C +ATOM 347 NE ARG A 53 25.983 7.076 -11.078 1.00 24.51 -0.227 N +ATOM 348 HE ARG A 53 26.093 8.090 -11.070 1.00 0.00 0.177 HD +ATOM 349 CZ ARG A 53 27.051 6.464 -10.623 1.00 24.47 0.665 C +ATOM 350 NH1 ARG A 53 27.204 5.158 -10.564 1.00 24.39 -0.235 N +ATOM 351 1HH1 ARG A 53 28.034 4.682 -10.210 1.00 0.00 0.174 HD +ATOM 352 2HH1 ARG A 53 26.414 4.597 -10.882 1.00 0.00 0.174 HD +ATOM 353 NH2 ARG A 53 28.091 7.202 -10.205 1.00 25.30 -0.235 N +ATOM 354 1HH2 ARG A 53 28.921 6.726 -9.851 1.00 0.00 0.174 HD +ATOM 355 2HH2 ARG A 53 27.972 8.214 -10.251 1.00 0.00 0.174 HD +ATOM 356 N TYR A 54 19.681 8.918 -11.523 1.00 21.11 -0.342 N +ATOM 357 HN TYR A 54 19.759 8.061 -10.975 1.00 0.00 0.163 HD +ATOM 358 CA TYR A 54 18.725 9.923 -11.065 1.00 20.10 0.181 C +ATOM 359 C TYR A 54 19.104 10.397 -9.656 1.00 19.90 0.241 C +ATOM 360 O TYR A 54 19.636 9.622 -8.832 1.00 19.73 -0.271 OA +ATOM 361 CB TYR A 54 17.271 9.365 -11.040 1.00 18.45 0.073 C +ATOM 362 CG TYR A 54 16.817 8.909 -12.407 1.00 17.81 -0.056 A +ATOM 363 CD1 TYR A 54 17.210 7.658 -12.899 1.00 17.68 0.010 A +ATOM 364 CD2 TYR A 54 16.048 9.723 -13.233 1.00 17.37 0.010 A +ATOM 365 CE1 TYR A 54 16.824 7.231 -14.163 1.00 17.83 0.037 A +ATOM 366 CE2 TYR A 54 15.652 9.315 -14.506 1.00 17.15 0.037 A +ATOM 367 CZ TYR A 54 16.036 8.070 -14.969 1.00 17.66 0.065 A +ATOM 368 OH TYR A 54 15.670 7.673 -16.218 1.00 18.10 -0.361 OA +ATOM 369 HH TYR A 54 15.934 6.818 -16.536 1.00 0.00 0.217 HD +ATOM 370 N VAL A 55 18.786 11.656 -9.418 1.00 19.66 -0.346 N +ATOM 371 HN VAL A 55 18.364 12.214 -10.160 1.00 0.00 0.163 HD +ATOM 372 CA VAL A 55 19.028 12.269 -8.104 1.00 19.61 0.180 C +ATOM 373 C VAL A 55 17.943 11.772 -7.123 1.00 19.81 0.241 C +ATOM 374 O VAL A 55 16.761 11.603 -7.490 1.00 19.81 -0.271 OA +ATOM 375 CB VAL A 55 19.026 13.804 -8.239 1.00 18.98 0.009 C +ATOM 376 CG1 VAL A 55 18.815 14.487 -6.882 1.00 18.78 0.012 C +ATOM 377 CG2 VAL A 55 20.245 14.334 -8.912 1.00 18.47 0.012 C +ATOM 378 N LEU A 56 18.385 11.560 -5.892 1.00 19.86 -0.346 N +ATOM 379 HN LEU A 56 19.378 11.701 -5.706 1.00 0.00 0.163 HD +ATOM 380 CA LEU A 56 17.532 11.137 -4.791 1.00 20.10 0.177 C +ATOM 381 C LEU A 56 17.788 12.069 -3.598 1.00 20.53 0.241 C +ATOM 382 O LEU A 56 18.890 12.630 -3.436 1.00 21.23 -0.271 OA +ATOM 383 CB LEU A 56 17.715 9.672 -4.437 1.00 19.82 0.038 C +ATOM 384 CG LEU A 56 18.909 9.191 -3.672 1.00 19.81 -0.020 C +ATOM 385 CD1 LEU A 56 18.793 9.353 -2.164 1.00 19.73 0.009 C +ATOM 386 CD2 LEU A 56 19.206 7.729 -4.021 1.00 19.68 0.009 C +ATOM 387 N THR A 57 16.747 12.185 -2.806 1.00 20.46 -0.344 N +ATOM 388 HN THR A 57 15.884 11.700 -3.051 1.00 0.00 0.163 HD +ATOM 389 CA THR A 57 16.785 12.995 -1.571 1.00 20.38 0.205 C +ATOM 390 C THR A 57 15.959 12.255 -0.536 1.00 20.17 0.243 C +ATOM 391 O THR A 57 14.912 11.697 -0.955 1.00 20.00 -0.271 OA +ATOM 392 CB THR A 57 16.313 14.456 -1.821 1.00 20.87 0.146 C +ATOM 393 OG1 THR A 57 16.899 15.231 -0.729 1.00 22.97 -0.393 OA +ATOM 394 HG1 THR A 57 17.836 15.082 -0.680 1.00 0.00 0.210 HD +ATOM 395 CG2 THR A 57 14.816 14.694 -1.900 1.00 20.37 0.042 C +ATOM 396 N GLY A 58 16.391 12.228 0.706 1.00 20.09 -0.350 N +ATOM 397 HN GLY A 58 17.268 12.689 0.948 1.00 0.00 0.163 HD +ATOM 398 CA GLY A 58 15.611 11.533 1.754 1.00 20.18 0.225 C +ATOM 399 C GLY A 58 15.987 11.995 3.138 1.00 20.39 0.236 C +ATOM 400 O GLY A 58 16.738 12.962 3.287 1.00 20.53 -0.272 OA +ATOM 401 N ARG A 59 15.461 11.298 4.133 1.00 20.68 -0.346 N +ATOM 402 HN ARG A 59 14.853 10.511 3.906 1.00 0.00 0.163 HD +ATOM 403 CA ARG A 59 15.712 11.605 5.559 1.00 21.47 0.176 C +ATOM 404 C ARG A 59 15.757 10.295 6.334 1.00 21.84 0.241 C +ATOM 405 O ARG A 59 15.085 9.352 5.886 1.00 21.89 -0.271 OA +ATOM 406 CB ARG A 59 14.585 12.478 6.142 1.00 21.92 0.036 C +ATOM 407 CG ARG A 59 14.352 13.822 5.482 1.00 22.75 0.023 C +ATOM 408 CD ARG A 59 15.378 14.851 5.803 1.00 23.47 0.138 C +ATOM 409 NE ARG A 59 15.427 15.104 7.250 1.00 24.29 -0.227 N +ATOM 410 HE ARG A 59 14.672 14.751 7.839 1.00 0.00 0.177 HD +ATOM 411 CZ ARG A 59 16.435 15.786 7.823 1.00 25.38 0.665 C +ATOM 412 NH1 ARG A 59 17.372 16.300 7.038 1.00 27.19 -0.235 N +ATOM 413 1HH1 ARG A 59 18.136 16.817 7.472 1.00 0.00 0.174 HD +ATOM 414 2HH1 ARG A 59 17.334 16.162 6.028 1.00 0.00 0.174 HD +ATOM 415 NH2 ARG A 59 16.484 15.965 9.134 1.00 25.32 -0.235 N +ATOM 416 1HH2 ARG A 59 17.248 16.482 9.568 1.00 0.00 0.174 HD +ATOM 417 2HH2 ARG A 59 15.763 15.570 9.738 1.00 0.00 0.174 HD +ATOM 418 N TYR A 60 16.487 10.248 7.431 1.00 22.39 -0.346 N +ATOM 419 HN TYR A 60 17.012 11.074 7.717 1.00 0.00 0.163 HD +ATOM 420 CA TYR A 60 16.561 9.023 8.255 1.00 22.68 0.180 C +ATOM 421 C TYR A 60 16.634 9.407 9.730 1.00 22.87 0.241 C +ATOM 422 O TYR A 60 17.000 10.562 10.018 1.00 22.87 -0.271 OA +ATOM 423 CB TYR A 60 17.725 8.113 7.847 1.00 23.06 0.073 C +ATOM 424 CG TYR A 60 19.066 8.610 8.324 1.00 23.70 -0.056 A +ATOM 425 CD1 TYR A 60 19.657 9.723 7.731 1.00 24.01 0.010 A +ATOM 426 CD2 TYR A 60 19.721 8.014 9.404 1.00 24.48 0.010 A +ATOM 427 CE1 TYR A 60 20.885 10.209 8.171 1.00 24.63 0.037 A +ATOM 428 CE2 TYR A 60 20.947 8.495 9.874 1.00 24.62 0.037 A +ATOM 429 CZ TYR A 60 21.521 9.601 9.247 1.00 24.90 0.065 A +ATOM 430 OH TYR A 60 22.718 10.122 9.645 1.00 25.59 -0.361 OA +ATOM 431 HH TYR A 60 23.153 9.706 10.380 1.00 0.00 0.217 HD +ATOM 432 N ASP A 61 16.265 8.441 10.579 1.00 22.88 -0.345 N +ATOM 433 HN ASP A 61 15.948 7.543 10.215 1.00 0.00 0.163 HD +ATOM 434 CA ASP A 61 16.312 8.662 12.035 1.00 23.16 0.186 C +ATOM 435 C ASP A 61 17.804 8.690 12.443 1.00 23.72 0.241 C +ATOM 436 O ASP A 61 18.452 7.626 12.478 1.00 23.90 -0.271 OA +ATOM 437 CB ASP A 61 15.564 7.577 12.805 1.00 22.63 0.147 C +ATOM 438 CG ASP A 61 15.693 7.761 14.314 1.00 22.73 0.175 C +ATOM 439 OD1 ASP A 61 16.285 8.751 14.806 1.00 22.93 -0.648 OA +ATOM 440 OD2 ASP A 61 15.166 6.908 15.048 1.00 22.37 -0.648 OA +ATOM 441 N SER A 62 18.298 9.882 12.733 1.00 23.97 -0.344 N +ATOM 442 HN SER A 62 17.693 10.702 12.684 1.00 0.00 0.163 HD +ATOM 443 CA SER A 62 19.698 10.044 13.123 1.00 24.31 0.200 C +ATOM 444 C SER A 62 19.974 9.704 14.573 1.00 24.40 0.243 C +ATOM 445 O SER A 62 21.156 9.813 14.965 1.00 24.89 -0.271 OA +ATOM 446 CB SER A 62 20.297 11.376 12.737 1.00 24.57 0.199 C +ATOM 447 OG SER A 62 19.607 12.378 13.472 1.00 25.77 -0.398 OA +ATOM 448 HG SER A 62 19.984 13.216 13.229 1.00 0.00 0.209 HD +ATOM 449 N ALA A 63 19.003 9.278 15.346 1.00 24.12 -0.346 N +ATOM 450 HN ALA A 63 18.056 9.205 14.973 1.00 0.00 0.163 HD +ATOM 451 CA ALA A 63 19.269 8.898 16.767 1.00 23.76 0.172 C +ATOM 452 C ALA A 63 18.360 7.718 17.082 1.00 23.93 0.243 C +ATOM 453 O ALA A 63 17.410 7.839 17.882 1.00 24.24 -0.271 OA +ATOM 454 CB ALA A 63 19.076 10.092 17.653 1.00 22.60 0.042 C +ATOM 455 N PRO A 64 18.640 6.602 16.427 1.00 23.83 -0.337 N +ATOM 456 CA PRO A 64 17.851 5.382 16.587 1.00 24.35 0.179 C +ATOM 457 C PRO A 64 17.853 4.863 18.012 1.00 25.44 0.241 C +ATOM 458 O PRO A 64 18.827 5.082 18.751 1.00 25.98 -0.271 OA +ATOM 459 CB PRO A 64 18.499 4.371 15.627 1.00 23.95 0.037 C +ATOM 460 CG PRO A 64 19.774 4.957 15.179 1.00 23.67 0.022 C +ATOM 461 CD PRO A 64 19.744 6.439 15.475 1.00 23.75 0.127 C +ATOM 462 N ALA A 65 16.792 4.173 18.399 1.00 26.56 -0.346 N +ATOM 463 HN ALA A 65 16.019 4.049 17.745 1.00 0.00 0.163 HD +ATOM 464 CA ALA A 65 16.691 3.580 19.740 1.00 28.11 0.172 C +ATOM 465 C ALA A 65 17.923 2.666 19.915 1.00 29.73 0.240 C +ATOM 466 O ALA A 65 18.509 2.197 18.935 1.00 29.84 -0.271 OA +ATOM 467 CB ALA A 65 15.461 2.709 19.885 1.00 27.40 0.042 C +ATOM 468 N THR A 66 18.223 2.439 21.189 1.00 31.26 -0.344 N +ATOM 469 HN THR A 66 17.652 2.850 21.928 1.00 0.00 0.163 HD +ATOM 470 CA THR A 66 19.392 1.585 21.541 1.00 32.32 0.205 C +ATOM 471 C THR A 66 19.024 0.147 21.763 1.00 32.38 0.243 C +ATOM 472 O THR A 66 19.963 -0.692 21.902 1.00 32.94 -0.271 OA +ATOM 473 CB THR A 66 20.247 2.286 22.650 1.00 33.96 0.146 C +ATOM 474 OG1 THR A 66 20.663 3.554 21.962 1.00 35.59 -0.393 OA +ATOM 475 HG1 THR A 66 19.880 4.012 21.681 1.00 0.00 0.210 HD +ATOM 476 CG2 THR A 66 21.508 1.548 23.102 1.00 34.37 0.042 C +ATOM 477 N ASP A 67 17.753 -0.225 21.717 1.00 31.80 -0.345 N +ATOM 478 HN ASP A 67 17.046 0.483 21.522 1.00 0.00 0.163 HD +ATOM 479 CA ASP A 67 17.317 -1.607 21.933 1.00 31.33 0.186 C +ATOM 480 C ASP A 67 17.572 -2.552 20.772 1.00 31.31 0.241 C +ATOM 481 O ASP A 67 17.005 -3.680 20.789 1.00 31.27 -0.271 OA +ATOM 482 CB ASP A 67 15.789 -1.637 22.264 1.00 30.78 0.147 C +ATOM 483 CG ASP A 67 15.027 -1.077 21.078 1.00 31.00 0.175 C +ATOM 484 OD1 ASP A 67 15.688 -0.776 20.059 1.00 31.14 -0.648 OA +ATOM 485 OD2 ASP A 67 13.794 -0.892 21.199 1.00 30.91 -0.648 OA +ATOM 486 N GLY A 68 18.299 -2.125 19.764 1.00 31.35 -0.351 N +ATOM 487 HN GLY A 68 18.686 -1.182 19.791 1.00 0.00 0.163 HD +ATOM 488 CA GLY A 68 18.569 -2.991 18.583 1.00 30.67 0.225 C +ATOM 489 C GLY A 68 17.411 -3.058 17.599 1.00 29.92 0.236 C +ATOM 490 O GLY A 68 17.220 -4.107 16.938 1.00 29.99 -0.272 OA +ATOM 491 N SER A 69 16.613 -2.012 17.476 1.00 28.81 -0.344 N +ATOM 492 HN SER A 69 16.766 -1.212 18.090 1.00 0.00 0.163 HD +ATOM 493 CA SER A 69 15.505 -1.941 16.490 1.00 26.96 0.200 C +ATOM 494 C SER A 69 16.194 -1.328 15.228 1.00 25.84 0.242 C +ATOM 495 O SER A 69 17.297 -0.758 15.401 1.00 26.04 -0.271 OA +ATOM 496 CB SER A 69 14.502 -0.876 16.882 1.00 27.05 0.199 C +ATOM 497 OG SER A 69 13.910 -1.094 18.104 1.00 29.05 -0.398 OA +ATOM 498 HG SER A 69 13.281 -0.426 18.350 1.00 0.00 0.209 HD +ATOM 499 N GLY A 70 15.507 -1.407 14.122 1.00 24.34 -0.350 N +ATOM 500 HN GLY A 70 14.587 -1.847 14.126 1.00 0.00 0.163 HD +ATOM 501 CA GLY A 70 16.062 -0.857 12.851 1.00 22.71 0.225 C +ATOM 502 C GLY A 70 15.913 0.672 12.891 1.00 21.50 0.236 C +ATOM 503 O GLY A 70 15.247 1.206 13.785 1.00 21.07 -0.272 OA +ATOM 504 N THR A 71 16.541 1.317 11.955 1.00 21.01 -0.344 N +ATOM 505 HN THR A 71 17.088 0.773 11.288 1.00 0.00 0.163 HD +ATOM 506 CA THR A 71 16.518 2.780 11.791 1.00 20.96 0.205 C +ATOM 507 C THR A 71 15.534 3.146 10.672 1.00 20.82 0.243 C +ATOM 508 O THR A 71 15.748 2.701 9.510 1.00 21.63 -0.271 OA +ATOM 509 CB THR A 71 17.971 3.251 11.334 1.00 21.47 0.146 C +ATOM 510 OG1 THR A 71 18.891 2.854 12.379 1.00 22.30 -0.393 OA +ATOM 511 HG1 THR A 71 19.757 3.135 12.107 1.00 0.00 0.210 HD +ATOM 512 CG2 THR A 71 18.057 4.728 10.967 1.00 21.36 0.042 C +ATOM 513 N ALA A 72 14.515 3.894 10.974 1.00 19.92 -0.346 N +ATOM 514 HN ALA A 72 14.420 4.211 11.939 1.00 0.00 0.163 HD +ATOM 515 CA ALA A 72 13.488 4.310 10.000 1.00 19.22 0.172 C +ATOM 516 C ALA A 72 14.093 5.303 9.014 1.00 19.03 0.240 C +ATOM 517 O ALA A 72 14.913 6.169 9.418 1.00 19.56 -0.271 OA +ATOM 518 CB ALA A 72 12.304 4.874 10.745 1.00 18.54 0.042 C +ATOM 519 N LEU A 73 13.733 5.170 7.752 1.00 18.24 -0.346 N +ATOM 520 HN LEU A 73 13.069 4.440 7.494 1.00 0.00 0.163 HD +ATOM 521 CA LEU A 73 14.277 6.062 6.705 1.00 17.90 0.177 C +ATOM 522 C LEU A 73 13.342 6.067 5.498 1.00 17.49 0.240 C +ATOM 523 O LEU A 73 12.448 5.208 5.391 1.00 17.30 -0.271 OA +ATOM 524 CB LEU A 73 15.715 5.592 6.422 1.00 17.99 0.038 C +ATOM 525 CG LEU A 73 15.995 4.578 5.345 1.00 18.31 -0.020 C +ATOM 526 CD1 LEU A 73 17.457 4.185 5.226 1.00 18.18 0.009 C +ATOM 527 CD2 LEU A 73 15.158 3.314 5.523 1.00 18.78 0.009 C +ATOM 528 N GLY A 74 13.570 7.022 4.605 1.00 16.96 -0.351 N +ATOM 529 HN GLY A 74 14.309 7.701 4.789 1.00 0.00 0.163 HD +ATOM 530 CA GLY A 74 12.801 7.136 3.367 1.00 16.50 0.225 C +ATOM 531 C GLY A 74 13.561 8.018 2.376 1.00 16.33 0.236 C +ATOM 532 O GLY A 74 14.414 8.817 2.784 1.00 16.59 -0.272 OA +ATOM 533 N TRP A 75 13.225 7.855 1.107 1.00 15.77 -0.346 N +ATOM 534 HN TRP A 75 12.528 7.147 0.874 1.00 0.00 0.163 HD +ATOM 535 CA TRP A 75 13.811 8.648 0.020 1.00 15.12 0.181 C +ATOM 536 C TRP A 75 12.837 8.654 -1.170 1.00 14.91 0.241 C +ATOM 537 O TRP A 75 11.902 7.847 -1.231 1.00 14.72 -0.271 OA +ATOM 538 CB TRP A 75 15.236 8.312 -0.283 1.00 14.17 0.075 C +ATOM 539 CG TRP A 75 15.417 7.049 -1.063 1.00 14.53 -0.028 A +ATOM 540 CD1 TRP A 75 15.457 6.916 -2.424 1.00 14.24 0.096 A +ATOM 541 CD2 TRP A 75 15.552 5.722 -0.516 1.00 13.95 -0.002 A +ATOM 542 NE1 TRP A 75 15.635 5.591 -2.754 1.00 14.44 -0.365 N +ATOM 543 HE1 TRP A 75 15.709 5.225 -3.703 1.00 0.00 0.165 HD +ATOM 544 CE2 TRP A 75 15.698 4.840 -1.611 1.00 13.93 0.042 A +ATOM 545 CE3 TRP A 75 15.583 5.223 0.777 1.00 13.73 0.014 A +ATOM 546 CZ2 TRP A 75 15.868 3.475 -1.452 1.00 13.67 0.030 A +ATOM 547 CZ3 TRP A 75 15.768 3.854 0.938 1.00 14.12 0.001 A +ATOM 548 CH2 TRP A 75 15.902 2.986 -0.153 1.00 13.90 0.002 A +ATOM 549 N THR A 76 13.030 9.607 -2.049 1.00 14.94 -0.344 N +ATOM 550 HN THR A 76 13.811 10.234 -1.855 1.00 0.00 0.163 HD +ATOM 551 CA THR A 76 12.293 9.887 -3.245 1.00 14.73 0.205 C +ATOM 552 C THR A 76 13.278 10.132 -4.426 1.00 14.64 0.243 C +ATOM 553 O THR A 76 14.368 10.650 -4.318 1.00 13.99 -0.271 OA +ATOM 554 CB THR A 76 11.424 11.227 -3.172 1.00 15.11 0.146 C +ATOM 555 OG1 THR A 76 10.747 11.212 -1.881 1.00 16.46 -0.393 OA +ATOM 556 HG1 THR A 76 10.231 12.008 -1.838 1.00 0.00 0.210 HD +ATOM 557 CG2 THR A 76 10.489 11.480 -4.337 1.00 14.05 0.042 C +ATOM 558 N VAL A 77 12.732 9.736 -5.573 1.00 15.13 -0.346 N +ATOM 559 HN VAL A 77 11.811 9.299 -5.530 1.00 0.00 0.163 HD +ATOM 560 CA VAL A 77 13.345 9.878 -6.879 1.00 15.41 0.180 C +ATOM 561 C VAL A 77 12.246 10.332 -7.868 1.00 15.79 0.241 C +ATOM 562 O VAL A 77 11.257 9.599 -7.967 1.00 15.84 -0.271 OA +ATOM 563 CB VAL A 77 13.959 8.552 -7.374 1.00 15.49 0.009 C +ATOM 564 CG1 VAL A 77 14.371 8.642 -8.838 1.00 15.47 0.012 C +ATOM 565 CG2 VAL A 77 15.104 8.076 -6.503 1.00 15.45 0.012 C +ATOM 566 N ALA A 78 12.448 11.484 -8.459 1.00 16.38 -0.346 N +ATOM 567 HN ALA A 78 13.250 12.053 -8.186 1.00 0.00 0.163 HD +ATOM 568 CA ALA A 78 11.527 11.980 -9.524 1.00 16.81 0.172 C +ATOM 569 C ALA A 78 12.254 11.469 -10.801 1.00 17.43 0.244 C +ATOM 570 O ALA A 78 13.432 11.828 -10.998 1.00 17.74 -0.271 OA +ATOM 571 CB ALA A 78 11.341 13.462 -9.535 1.00 15.89 0.042 C +ATOM 572 N TRP A 79 11.572 10.629 -11.544 1.00 17.93 -0.324 N +ATOM 573 HN TRP A 79 10.613 10.420 -11.267 1.00 0.00 0.169 HD +ATOM 574 CA TRP A 79 12.090 9.978 -12.733 1.00 18.38 0.084 C +ATOM 575 C TRP A 79 12.350 10.830 -13.954 1.00 19.61 0.265 C +ATOM 576 O TRP A 79 11.865 10.561 -15.078 1.00 19.91 -0.266 OA +ATOM 577 CB TRP A 79 11.396 8.658 -13.040 1.00 15.89 0.104 C +ATOM 578 CG TRP A 79 11.396 7.697 -11.898 1.00 14.50 -0.025 A +ATOM 579 CD1 TRP A 79 10.366 7.465 -11.028 1.00 13.80 0.096 A +ATOM 580 CD2 TRP A 79 12.478 6.839 -11.487 1.00 13.65 -0.002 A +ATOM 581 NE1 TRP A 79 10.747 6.511 -10.106 1.00 13.50 -0.365 N +ATOM 582 HE1 TRP A 79 10.160 6.156 -9.351 1.00 0.00 0.165 HD +ATOM 583 CE2 TRP A 79 12.027 6.115 -10.358 1.00 13.32 0.042 A +ATOM 584 CE3 TRP A 79 13.763 6.620 -11.971 1.00 13.05 0.014 A +ATOM 585 CZ2 TRP A 79 12.815 5.175 -9.707 1.00 12.85 0.030 A +ATOM 586 CZ3 TRP A 79 14.556 5.692 -11.320 1.00 12.55 0.001 A +ATOM 587 CH2 TRP A 79 14.085 4.970 -10.228 1.00 12.71 0.002 A +ATOM 588 N LYS A 80 13.182 11.819 -13.756 1.00 20.50 -0.343 N +ATOM 589 HN LYS A 80 13.547 11.943 -12.812 1.00 0.00 0.163 HD +ATOM 590 CA LYS A 80 13.627 12.753 -14.770 1.00 22.10 0.177 C +ATOM 591 C LYS A 80 15.121 13.069 -14.602 1.00 23.13 0.241 C +ATOM 592 O LYS A 80 15.569 13.442 -13.502 1.00 23.31 -0.271 OA +ATOM 593 CB LYS A 80 12.848 14.060 -14.662 1.00 22.90 0.035 C +ATOM 594 CG LYS A 80 13.478 15.213 -15.433 1.00 23.45 0.004 C +ATOM 595 CD LYS A 80 12.636 16.462 -15.313 1.00 24.90 0.027 C +ATOM 596 CE LYS A 80 13.167 17.544 -16.231 1.00 26.54 0.229 C +ATOM 597 NZ LYS A 80 14.615 17.805 -15.973 1.00 27.56 -0.079 N +ATOM 598 HZ1 LYS A 80 14.972 18.533 -16.591 1.00 0.00 0.274 HD +ATOM 599 HZ2 LYS A 80 15.168 16.951 -16.040 1.00 0.00 0.274 HD +ATOM 600 HZ3 LYS A 80 14.788 18.026 -14.992 1.00 0.00 0.274 HD +ATOM 601 N ASN A 81 15.843 12.895 -15.679 1.00 24.04 -0.346 N +ATOM 602 HN ASN A 81 15.380 12.529 -16.511 1.00 0.00 0.163 HD +ATOM 603 CA ASN A 81 17.289 13.196 -15.767 1.00 24.85 0.185 C +ATOM 604 C ASN A 81 17.477 13.787 -17.178 1.00 26.05 0.241 C +ATOM 605 O ASN A 81 16.462 14.057 -17.869 1.00 26.40 -0.271 OA +ATOM 606 CB ASN A 81 18.184 12.065 -15.367 1.00 23.44 0.137 C +ATOM 607 CG ASN A 81 18.187 10.899 -16.333 1.00 23.03 0.217 C +ATOM 608 OD1 ASN A 81 17.588 11.000 -17.403 1.00 23.38 -0.274 OA +ATOM 609 ND2 ASN A 81 18.838 9.791 -15.984 1.00 22.69 -0.370 N +ATOM 610 1HD2 ASN A 81 19.335 9.707 -15.097 1.00 0.00 0.159 HD +ATOM 611 2HD2 ASN A 81 18.840 9.006 -16.635 1.00 0.00 0.159 HD +ATOM 612 N ASN A 82 18.707 13.987 -17.578 1.00 27.13 -0.346 N +ATOM 613 HN ASN A 82 19.461 13.743 -16.936 1.00 0.00 0.163 HD +ATOM 614 CA ASN A 82 19.071 14.534 -18.878 1.00 27.55 0.185 C +ATOM 615 C ASN A 82 18.641 13.664 -20.049 1.00 27.53 0.241 C +ATOM 616 O ASN A 82 18.407 14.230 -21.126 1.00 27.96 -0.271 OA +ATOM 617 CB ASN A 82 20.596 14.773 -18.947 1.00 29.47 0.137 C +ATOM 618 CG ASN A 82 20.921 16.081 -18.256 1.00 31.26 0.217 C +ATOM 619 OD1 ASN A 82 20.259 17.088 -18.602 1.00 32.58 -0.274 OA +ATOM 620 ND2 ASN A 82 21.827 16.026 -17.290 1.00 31.52 -0.370 N +ATOM 621 1HD2 ASN A 82 22.046 16.907 -16.825 1.00 0.00 0.159 HD +ATOM 622 2HD2 ASN A 82 22.366 15.207 -17.009 1.00 0.00 0.159 HD +ATOM 623 N TYR A 83 18.618 12.368 -19.874 1.00 27.15 -0.346 N +ATOM 624 HN TYR A 83 18.869 12.001 -18.956 1.00 0.00 0.163 HD +ATOM 625 CA TYR A 83 18.255 11.426 -20.913 1.00 27.24 0.180 C +ATOM 626 C TYR A 83 16.773 11.249 -21.059 1.00 27.16 0.241 C +ATOM 627 O TYR A 83 16.358 11.075 -22.240 1.00 28.09 -0.271 OA +ATOM 628 CB TYR A 83 19.005 10.081 -20.801 1.00 28.45 0.073 C +ATOM 629 CG TYR A 83 20.473 10.357 -20.488 1.00 29.58 -0.056 A +ATOM 630 CD1 TYR A 83 21.336 10.798 -21.483 1.00 29.81 0.010 A +ATOM 631 CD2 TYR A 83 20.954 10.235 -19.182 1.00 30.17 0.010 A +ATOM 632 CE1 TYR A 83 22.663 11.078 -21.203 1.00 30.28 0.037 A +ATOM 633 CE2 TYR A 83 22.285 10.500 -18.891 1.00 30.88 0.037 A +ATOM 634 CZ TYR A 83 23.138 10.924 -19.912 1.00 30.86 0.065 A +ATOM 635 OH TYR A 83 24.448 11.237 -19.653 1.00 31.59 -0.361 OA +ATOM 636 HH TYR A 83 25.028 11.525 -20.348 1.00 0.00 0.217 HD +ATOM 637 N ARG A 84 15.998 11.279 -19.987 1.00 26.27 -0.346 N +ATOM 638 HN ARG A 84 16.415 11.406 -19.065 1.00 0.00 0.163 HD +ATOM 639 CA ARG A 84 14.559 11.133 -20.114 1.00 25.50 0.176 C +ATOM 640 C ARG A 84 13.740 11.606 -18.940 1.00 24.90 0.241 C +ATOM 641 O ARG A 84 14.264 11.998 -17.910 1.00 25.04 -0.271 OA +ATOM 642 CB ARG A 84 14.067 9.799 -20.570 1.00 25.45 0.036 C +ATOM 643 CG ARG A 84 14.396 8.599 -19.751 1.00 25.46 0.023 C +ATOM 644 CD ARG A 84 14.694 7.463 -20.654 1.00 25.86 0.138 C +ATOM 645 NE ARG A 84 13.672 6.441 -20.703 1.00 26.45 -0.227 N +ATOM 646 HE ARG A 84 12.727 6.598 -20.353 1.00 0.00 0.177 HD +ATOM 647 CZ ARG A 84 14.056 5.262 -21.245 1.00 27.63 0.665 C +ATOM 648 NH1 ARG A 84 15.284 5.196 -21.737 1.00 27.76 -0.235 N +ATOM 649 1HH1 ARG A 84 15.910 6.000 -21.688 1.00 0.00 0.174 HD +ATOM 650 2HH1 ARG A 84 15.573 4.307 -22.146 1.00 0.00 0.174 HD +ATOM 651 NH2 ARG A 84 13.245 4.221 -21.309 1.00 28.19 -0.235 N +ATOM 652 1HH2 ARG A 84 12.299 4.272 -20.930 1.00 0.00 0.174 HD +ATOM 653 2HH2 ARG A 84 13.534 3.332 -21.718 1.00 0.00 0.174 HD +ATOM 654 N ASN A 85 12.436 11.554 -19.191 1.00 24.18 -0.346 N +ATOM 655 HN ASN A 85 12.128 11.232 -20.108 1.00 0.00 0.163 HD +ATOM 656 CA ASN A 85 11.424 11.939 -18.209 1.00 23.67 0.185 C +ATOM 657 C ASN A 85 10.236 10.987 -18.272 1.00 23.49 0.241 C +ATOM 658 O ASN A 85 9.482 11.013 -19.255 1.00 24.37 -0.271 OA +ATOM 659 CB ASN A 85 11.036 13.400 -18.398 1.00 23.41 0.137 C +ATOM 660 CG ASN A 85 10.149 13.875 -17.262 1.00 23.27 0.217 C +ATOM 661 OD1 ASN A 85 9.665 12.989 -16.532 1.00 24.35 -0.274 OA +ATOM 662 ND2 ASN A 85 9.971 15.168 -17.076 1.00 22.73 -0.370 N +ATOM 663 1HD2 ASN A 85 10.367 15.893 -17.674 1.00 0.00 0.159 HD +ATOM 664 2HD2 ASN A 85 9.375 15.487 -16.312 1.00 0.00 0.159 HD +ATOM 665 N ALA A 86 10.072 10.186 -17.240 1.00 22.56 -0.346 N +ATOM 666 HN ALA A 86 10.738 10.231 -16.469 1.00 0.00 0.163 HD +ATOM 667 CA ALA A 86 8.960 9.230 -17.165 1.00 21.61 0.172 C +ATOM 668 C ALA A 86 7.717 9.878 -16.568 1.00 21.24 0.240 C +ATOM 669 O ALA A 86 6.646 9.234 -16.561 1.00 21.73 -0.271 OA +ATOM 670 CB ALA A 86 9.385 8.002 -16.386 1.00 20.92 0.042 C +ATOM 671 N HIS A 87 7.823 11.090 -16.077 1.00 20.57 -0.346 N +ATOM 672 HN HIS A 87 8.726 11.562 -16.132 1.00 0.00 0.163 HD +ATOM 673 CA HIS A 87 6.696 11.798 -15.450 1.00 19.97 0.182 C +ATOM 674 C HIS A 87 6.076 10.917 -14.348 1.00 19.43 0.241 C +ATOM 675 O HIS A 87 4.884 10.606 -14.391 1.00 19.61 -0.271 OA +ATOM 676 CB HIS A 87 5.555 12.087 -16.439 1.00 20.34 0.093 C +ATOM 677 CG HIS A 87 6.038 12.877 -17.613 1.00 21.05 0.028 A +ATOM 678 ND1 HIS A 87 6.649 14.124 -17.480 1.00 21.65 -0.354 N +ATOM 679 HD1 HIS A 87 6.827 14.609 -16.601 1.00 0.00 0.166 HD +ATOM 680 CD2 HIS A 87 5.994 12.597 -18.923 1.00 20.84 0.114 A +ATOM 681 CE1 HIS A 87 6.956 14.569 -18.677 1.00 21.66 0.180 A +ATOM 682 NE2 HIS A 87 6.571 13.658 -19.559 1.00 21.85 -0.360 N +ATOM 683 HE2 HIS A 87 6.689 13.738 -20.569 1.00 0.00 0.166 HD +ATOM 684 N SER A 88 6.913 10.561 -13.394 1.00 18.70 -0.344 N +ATOM 685 HN SER A 88 7.874 10.897 -13.455 1.00 0.00 0.163 HD +ATOM 686 CA SER A 88 6.558 9.721 -12.259 1.00 17.73 0.200 C +ATOM 687 C SER A 88 7.591 9.888 -11.147 1.00 17.12 0.243 C +ATOM 688 O SER A 88 8.710 10.323 -11.410 1.00 17.39 -0.271 OA +ATOM 689 CB SER A 88 6.493 8.253 -12.705 1.00 17.06 0.199 C +ATOM 690 OG SER A 88 7.736 7.828 -13.160 1.00 16.41 -0.398 OA +ATOM 691 HG SER A 88 7.696 6.920 -13.436 1.00 0.00 0.209 HD +ATOM 692 N ALA A 89 7.186 9.518 -9.947 1.00 16.25 -0.346 N +ATOM 693 HN ALA A 89 6.235 9.160 -9.855 1.00 0.00 0.163 HD +ATOM 694 CA ALA A 89 8.013 9.587 -8.736 1.00 15.29 0.172 C +ATOM 695 C ALA A 89 7.790 8.344 -7.856 1.00 14.33 0.240 C +ATOM 696 O ALA A 89 6.644 7.842 -7.727 1.00 14.52 -0.271 OA +ATOM 697 CB ALA A 89 7.585 10.849 -7.944 1.00 14.84 0.042 C +ATOM 698 N THR A 90 8.861 7.860 -7.267 1.00 12.99 -0.344 N +ATOM 699 HN THR A 90 9.756 8.313 -7.451 1.00 0.00 0.163 HD +ATOM 700 CA THR A 90 8.845 6.726 -6.375 1.00 12.14 0.205 C +ATOM 701 C THR A 90 9.315 7.185 -4.990 1.00 12.03 0.243 C +ATOM 702 O THR A 90 10.217 8.028 -4.857 1.00 12.59 -0.271 OA +ATOM 703 CB THR A 90 9.724 5.510 -6.831 1.00 12.01 0.146 C +ATOM 704 OG1 THR A 90 9.299 5.115 -8.166 1.00 12.26 -0.393 OA +ATOM 705 HG1 THR A 90 9.831 4.378 -8.442 1.00 0.00 0.210 HD +ATOM 706 CG2 THR A 90 9.717 4.302 -5.875 1.00 11.71 0.042 C +ATOM 707 N THR A 91 8.698 6.611 -3.984 1.00 11.69 -0.344 N +ATOM 708 HN THR A 91 7.940 5.959 -4.185 1.00 0.00 0.163 HD +ATOM 709 CA THR A 91 9.047 6.864 -2.594 1.00 11.63 0.205 C +ATOM 710 C THR A 91 9.217 5.480 -1.920 1.00 11.86 0.243 C +ATOM 711 O THR A 91 8.340 4.614 -2.090 1.00 11.93 -0.271 OA +ATOM 712 CB THR A 91 8.130 7.819 -1.781 1.00 10.59 0.146 C +ATOM 713 OG1 THR A 91 6.912 7.087 -1.511 1.00 10.21 -0.393 OA +ATOM 714 HG1 THR A 91 7.037 6.215 -1.157 1.00 0.00 0.210 HD +ATOM 715 CG2 THR A 91 7.930 9.217 -2.349 1.00 9.91 0.042 C +ATOM 716 N TRP A 92 10.373 5.355 -1.274 1.00 11.89 -0.346 N +ATOM 717 HN TRP A 92 11.030 6.135 -1.281 1.00 0.00 0.163 HD +ATOM 718 CA TRP A 92 10.731 4.136 -0.556 1.00 12.12 0.181 C +ATOM 719 C TRP A 92 10.705 4.479 0.950 1.00 12.88 0.241 C +ATOM 720 O TRP A 92 11.404 5.416 1.370 1.00 13.11 -0.271 OA +ATOM 721 CB TRP A 92 12.117 3.616 -0.895 1.00 10.75 0.075 C +ATOM 722 CG TRP A 92 12.359 2.952 -2.197 1.00 9.98 -0.028 A +ATOM 723 CD1 TRP A 92 12.351 1.587 -2.463 1.00 9.42 0.096 A +ATOM 724 CD2 TRP A 92 12.675 3.590 -3.451 1.00 8.76 -0.002 A +ATOM 725 NE1 TRP A 92 12.640 1.370 -3.782 1.00 9.19 -0.365 N +ATOM 726 HE1 TRP A 92 12.706 0.455 -4.228 1.00 0.00 0.165 HD +ATOM 727 CE2 TRP A 92 12.827 2.576 -4.412 1.00 8.45 0.042 A +ATOM 728 CE3 TRP A 92 12.779 4.920 -3.827 1.00 8.73 0.014 A +ATOM 729 CZ2 TRP A 92 13.121 2.852 -5.733 1.00 8.07 0.030 A +ATOM 730 CZ3 TRP A 92 13.066 5.198 -5.158 1.00 8.79 0.001 A +ATOM 731 CH2 TRP A 92 13.239 4.181 -6.093 1.00 8.31 0.002 A +ATOM 732 N SER A 93 9.954 3.694 1.656 1.00 13.41 -0.344 N +ATOM 733 HN SER A 93 9.431 2.966 1.169 1.00 0.00 0.163 HD +ATOM 734 CA SER A 93 9.809 3.787 3.113 1.00 14.09 0.200 C +ATOM 735 C SER A 93 10.202 2.433 3.716 1.00 14.97 0.242 C +ATOM 736 O SER A 93 9.590 1.377 3.419 1.00 15.28 -0.271 OA +ATOM 737 CB SER A 93 8.402 4.195 3.478 1.00 13.92 0.199 C +ATOM 738 OG SER A 93 8.201 4.323 4.860 1.00 14.10 -0.398 OA +ATOM 739 HG SER A 93 7.316 4.580 5.090 1.00 0.00 0.209 HD +ATOM 740 N GLY A 94 11.223 2.451 4.556 1.00 15.72 -0.350 N +ATOM 741 HN GLY A 94 11.697 3.333 4.749 1.00 0.00 0.163 HD +ATOM 742 CA GLY A 94 11.686 1.224 5.216 1.00 16.61 0.225 C +ATOM 743 C GLY A 94 12.550 1.501 6.418 1.00 17.64 0.236 C +ATOM 744 O GLY A 94 12.506 2.574 7.048 1.00 17.97 -0.272 OA +ATOM 745 N GLN A 95 13.328 0.495 6.777 1.00 18.62 -0.346 N +ATOM 746 HN GLN A 95 13.293 -0.371 6.239 1.00 0.00 0.163 HD +ATOM 747 CA GLN A 95 14.243 0.581 7.925 1.00 19.57 0.177 C +ATOM 748 C GLN A 95 15.558 -0.114 7.594 1.00 20.66 0.241 C +ATOM 749 O GLN A 95 15.631 -1.064 6.789 1.00 20.54 -0.271 OA +ATOM 750 CB GLN A 95 13.584 0.119 9.192 1.00 19.25 0.044 C +ATOM 751 CG GLN A 95 13.144 -1.305 9.245 1.00 19.46 0.105 C +ATOM 752 CD GLN A 95 12.425 -1.656 10.528 1.00 19.84 0.215 C +ATOM 753 OE1 GLN A 95 11.380 -2.305 10.536 1.00 20.62 -0.274 OA +ATOM 754 NE2 GLN A 95 12.975 -1.206 11.645 1.00 19.96 -0.370 N +ATOM 755 1HE2 GLN A 95 12.490 -1.443 12.510 1.00 0.00 0.159 HD +ATOM 756 2HE2 GLN A 95 13.841 -0.668 11.638 1.00 0.00 0.159 HD +ATOM 757 N TYR A 96 16.601 0.437 8.173 1.00 21.87 -0.346 N +ATOM 758 HN TYR A 96 16.457 1.265 8.751 1.00 0.00 0.163 HD +ATOM 759 CA TYR A 96 17.969 -0.090 8.024 1.00 23.55 0.180 C +ATOM 760 C TYR A 96 18.223 -1.053 9.193 1.00 24.58 0.241 C +ATOM 761 O TYR A 96 17.870 -0.739 10.342 1.00 24.27 -0.271 OA +ATOM 762 CB TYR A 96 18.974 1.059 8.020 1.00 24.51 0.073 C +ATOM 763 CG TYR A 96 20.393 0.635 8.286 1.00 25.50 -0.056 A +ATOM 764 CD1 TYR A 96 21.151 -0.032 7.322 1.00 26.19 0.010 A +ATOM 765 CD2 TYR A 96 20.992 0.908 9.512 1.00 25.90 0.010 A +ATOM 766 CE1 TYR A 96 22.475 -0.406 7.566 1.00 26.85 0.037 A +ATOM 767 CE2 TYR A 96 22.292 0.524 9.786 1.00 26.36 0.037 A +ATOM 768 CZ TYR A 96 23.032 -0.122 8.807 1.00 27.20 0.065 A +ATOM 769 OH TYR A 96 24.324 -0.458 9.105 1.00 28.45 -0.361 OA +ATOM 770 HH TYR A 96 24.705 -0.264 9.953 1.00 0.00 0.217 HD +ATOM 771 N VAL A 97 18.768 -2.191 8.865 1.00 26.00 -0.346 N +ATOM 772 HN VAL A 97 18.977 -2.364 7.882 1.00 0.00 0.163 HD +ATOM 773 CA VAL A 97 19.099 -3.245 9.852 1.00 27.69 0.180 C +ATOM 774 C VAL A 97 20.587 -3.587 9.727 1.00 29.42 0.241 C +ATOM 775 O VAL A 97 21.045 -4.127 8.695 1.00 29.45 -0.271 OA +ATOM 776 CB VAL A 97 18.154 -4.429 9.684 1.00 27.28 0.009 C +ATOM 777 CG1 VAL A 97 18.491 -5.553 10.648 1.00 27.15 0.012 C +ATOM 778 CG2 VAL A 97 16.714 -3.981 9.821 1.00 27.37 0.012 C +ATOM 779 N GLY A 98 21.319 -3.218 10.770 1.00 31.06 -0.351 N +ATOM 780 HN GLY A 98 20.861 -2.774 11.566 1.00 0.00 0.163 HD +ATOM 781 CA GLY A 98 22.762 -3.431 10.808 1.00 33.05 0.225 C +ATOM 782 C GLY A 98 23.127 -4.851 11.210 1.00 34.63 0.235 C +ATOM 783 O GLY A 98 22.271 -5.676 11.597 1.00 34.73 -0.272 OA +ATOM 784 N GLY A 99 24.441 -5.104 11.087 1.00 35.96 -0.351 N +ATOM 785 HN GLY A 99 25.067 -4.381 10.733 1.00 0.00 0.163 HD +ATOM 786 CA GLY A 99 24.980 -6.419 11.461 1.00 37.50 0.225 C +ATOM 787 C GLY A 99 25.829 -7.071 10.383 1.00 38.52 0.236 C +ATOM 788 O GLY A 99 26.313 -6.437 9.426 1.00 38.69 -0.272 OA +ATOM 789 N ALA A 100 26.020 -8.366 10.624 1.00 39.19 -0.347 N +ATOM 790 HN ALA A 100 25.599 -8.792 11.450 1.00 0.00 0.163 HD +ATOM 791 CA ALA A 100 26.839 -9.199 9.704 1.00 39.75 0.172 C +ATOM 792 C ALA A 100 26.397 -8.853 8.276 1.00 39.93 0.240 C +ATOM 793 O ALA A 100 27.150 -8.228 7.494 1.00 40.36 -0.271 OA +ATOM 794 CB ALA A 100 26.615 -10.656 10.062 1.00 40.29 0.042 C +ATOM 795 N GLU A 101 25.153 -9.237 8.008 1.00 39.47 -0.346 N +ATOM 796 HN GLU A 101 24.607 -9.729 8.715 1.00 0.00 0.163 HD +ATOM 797 CA GLU A 101 24.564 -8.952 6.689 1.00 39.03 0.177 C +ATOM 798 C GLU A 101 23.564 -7.803 6.831 1.00 37.18 0.241 C +ATOM 799 O GLU A 101 22.359 -8.027 7.060 1.00 37.62 -0.271 OA +ATOM 800 CB GLU A 101 23.860 -10.174 6.145 1.00 43.12 0.045 C +ATOM 801 CG GLU A 101 24.574 -11.527 6.179 1.00 47.15 0.116 C +ATOM 802 CD GLU A 101 25.825 -11.602 5.346 1.00 50.09 0.172 C +ATOM 803 OE1 GLU A 101 26.013 -10.920 4.338 1.00 51.19 -0.648 OA +ATOM 804 OE2 GLU A 101 26.652 -12.448 5.792 1.00 51.32 -0.648 OA +ATOM 805 N ALA A 102 24.053 -6.585 6.719 1.00 34.93 -0.346 N +ATOM 806 HN ALA A 102 25.056 -6.476 6.566 1.00 0.00 0.163 HD +ATOM 807 CA ALA A 102 23.224 -5.380 6.804 1.00 32.66 0.172 C +ATOM 808 C ALA A 102 22.243 -5.398 5.622 1.00 31.04 0.240 C +ATOM 809 O ALA A 102 22.580 -5.800 4.506 1.00 30.91 -0.271 OA +ATOM 810 CB ALA A 102 24.064 -4.111 6.742 1.00 32.34 0.042 C +ATOM 811 N ARG A 103 21.055 -4.912 5.920 1.00 23.89 -0.346 N +ATOM 812 HN ARG A 103 20.890 -4.565 6.865 1.00 0.00 0.163 HD +ATOM 813 CA ARG A 103 19.956 -4.850 4.941 1.00 22.76 0.176 C +ATOM 814 C ARG A 103 19.123 -3.586 5.131 1.00 22.06 0.241 C +ATOM 815 O ARG A 103 19.091 -2.995 6.230 1.00 21.80 -0.271 OA +ATOM 816 CB ARG A 103 19.022 -6.077 5.301 1.00 22.51 0.036 C +ATOM 817 CG ARG A 103 18.971 -7.158 4.283 1.00 22.76 0.023 C +ATOM 818 CD ARG A 103 19.037 -8.584 4.833 1.00 23.33 0.138 C +ATOM 819 NE ARG A 103 18.488 -9.473 3.703 1.00 23.79 -0.227 N +ATOM 820 HE ARG A 103 17.761 -10.173 3.853 1.00 0.00 0.177 HD +ATOM 821 CZ ARG A 103 19.057 -9.246 2.480 1.00 24.21 0.665 C +ATOM 822 NH1 ARG A 103 20.293 -8.670 2.501 1.00 23.94 -0.235 N +ATOM 823 1HH1 ARG A 103 20.717 -8.501 1.589 1.00 0.00 0.174 HD +ATOM 824 2HH1 ARG A 103 20.669 -8.284 3.367 1.00 0.00 0.174 HD +ATOM 825 NH2 ARG A 103 18.560 -9.757 1.334 1.00 24.28 -0.235 N +ATOM 826 1HH2 ARG A 103 18.984 -9.588 0.422 1.00 0.00 0.174 HD +ATOM 827 2HH2 ARG A 103 17.636 -10.188 1.318 1.00 0.00 0.174 HD +ATOM 828 N ILE A 104 18.452 -3.225 4.040 1.00 23.90 -0.346 N +ATOM 829 HN ILE A 104 18.611 -3.747 3.178 1.00 0.00 0.163 HD +ATOM 830 CA ILE A 104 17.494 -2.111 4.015 1.00 22.15 0.180 C +ATOM 831 C ILE A 104 16.187 -2.715 3.449 1.00 21.30 0.241 C +ATOM 832 O ILE A 104 16.130 -3.096 2.272 1.00 20.95 -0.271 OA +ATOM 833 CB ILE A 104 17.965 -0.841 3.294 1.00 20.85 0.013 C +ATOM 834 CG1 ILE A 104 19.262 -0.264 3.930 1.00 20.53 0.002 C +ATOM 835 CG2 ILE A 104 16.875 0.271 3.235 1.00 20.21 0.012 C +ATOM 836 CD1 ILE A 104 19.727 1.076 3.266 1.00 20.19 0.005 C +ATOM 837 N ASN A 105 15.214 -2.883 4.308 1.00 20.76 -0.346 N +ATOM 838 HN ASN A 105 15.370 -2.631 5.284 1.00 0.00 0.163 HD +ATOM 839 CA ASN A 105 13.897 -3.426 3.913 1.00 20.37 0.185 C +ATOM 840 C ASN A 105 12.940 -2.249 3.677 1.00 19.33 0.241 C +ATOM 841 O ASN A 105 12.733 -1.470 4.610 1.00 19.37 -0.271 OA +ATOM 842 CB ASN A 105 13.332 -4.330 5.012 1.00 22.52 0.137 C +ATOM 843 CG ASN A 105 14.284 -5.511 5.213 1.00 24.49 0.217 C +ATOM 844 OD1 ASN A 105 14.764 -6.023 4.179 1.00 25.21 -0.274 OA +ATOM 845 ND2 ASN A 105 14.544 -5.827 6.478 1.00 25.48 -0.370 N +ATOM 846 1HD2 ASN A 105 15.179 -6.614 6.612 1.00 0.00 0.159 HD +ATOM 847 2HD2 ASN A 105 14.152 -5.409 7.322 1.00 0.00 0.159 HD +ATOM 848 N THR A 106 12.372 -2.212 2.491 1.00 18.36 -0.344 N +ATOM 849 HN THR A 106 12.581 -2.944 1.812 1.00 0.00 0.163 HD +ATOM 850 CA THR A 106 11.451 -1.144 2.130 1.00 17.61 0.205 C +ATOM 851 C THR A 106 10.193 -1.610 1.413 1.00 17.08 0.243 C +ATOM 852 O THR A 106 10.066 -2.726 0.905 1.00 17.42 -0.271 OA +ATOM 853 CB THR A 106 12.208 -0.093 1.177 1.00 17.06 0.146 C +ATOM 854 OG1 THR A 106 12.332 -0.758 -0.117 1.00 16.38 -0.393 OA +ATOM 855 HG1 THR A 106 11.493 -1.040 -0.462 1.00 0.00 0.210 HD +ATOM 856 CG2 THR A 106 13.560 0.361 1.732 1.00 16.96 0.042 C +ATOM 857 N GLN A 107 9.272 -0.669 1.357 1.00 16.24 -0.346 N +ATOM 858 HN GLN A 107 9.469 0.190 1.870 1.00 0.00 0.163 HD +ATOM 859 CA GLN A 107 8.001 -0.722 0.641 1.00 15.59 0.177 C +ATOM 860 C GLN A 107 8.027 0.595 -0.169 1.00 14.67 0.241 C +ATOM 861 O GLN A 107 8.609 1.590 0.346 1.00 14.50 -0.271 OA +ATOM 862 CB GLN A 107 6.727 -0.945 1.412 1.00 16.40 0.044 C +ATOM 863 CG GLN A 107 6.778 -2.259 2.139 1.00 17.80 0.105 C +ATOM 864 CD GLN A 107 5.510 -2.994 2.394 1.00 18.78 0.215 C +ATOM 865 OE1 GLN A 107 5.106 -3.157 3.559 1.00 18.27 -0.274 OA +ATOM 866 NE2 GLN A 107 4.899 -3.530 1.313 1.00 19.43 -0.370 N +ATOM 867 1HE2 GLN A 107 4.030 -4.034 1.488 1.00 0.00 0.159 HD +ATOM 868 2HE2 GLN A 107 5.230 -3.396 0.358 1.00 0.00 0.159 HD +ATOM 869 N TRP A 108 7.500 0.559 -1.373 1.00 13.67 -0.346 N +ATOM 870 HN TRP A 108 7.078 -0.296 -1.735 1.00 0.00 0.163 HD +ATOM 871 CA TRP A 108 7.536 1.790 -2.187 1.00 12.66 0.181 C +ATOM 872 C TRP A 108 6.199 2.047 -2.844 1.00 12.42 0.241 C +ATOM 873 O TRP A 108 5.380 1.105 -3.001 1.00 12.62 -0.271 OA +ATOM 874 CB TRP A 108 8.705 1.719 -3.183 1.00 11.18 0.075 C +ATOM 875 CG TRP A 108 8.786 0.499 -4.029 1.00 10.06 -0.028 A +ATOM 876 CD1 TRP A 108 9.642 -0.563 -3.890 1.00 9.58 0.096 A +ATOM 877 CD2 TRP A 108 7.994 0.204 -5.202 1.00 9.69 -0.002 A +ATOM 878 NE1 TRP A 108 9.418 -1.494 -4.866 1.00 10.02 -0.365 N +ATOM 879 HE1 TRP A 108 9.919 -2.376 -4.969 1.00 0.00 0.165 HD +ATOM 880 CE2 TRP A 108 8.413 -1.051 -5.682 1.00 9.68 0.042 A +ATOM 881 CE3 TRP A 108 6.966 0.880 -5.859 1.00 9.15 0.014 A +ATOM 882 CZ2 TRP A 108 7.829 -1.643 -6.802 1.00 9.27 0.030 A +ATOM 883 CZ3 TRP A 108 6.387 0.292 -6.970 1.00 8.59 0.001 A +ATOM 884 CH2 TRP A 108 6.808 -0.945 -7.436 1.00 8.56 0.002 A +ATOM 885 N LEU A 109 6.042 3.297 -3.239 1.00 12.14 -0.346 N +ATOM 886 HN LEU A 109 6.786 3.966 -3.043 1.00 0.00 0.163 HD +ATOM 887 CA LEU A 109 4.843 3.768 -3.948 1.00 12.41 0.177 C +ATOM 888 C LEU A 109 5.341 4.533 -5.199 1.00 12.56 0.241 C +ATOM 889 O LEU A 109 6.095 5.494 -5.021 1.00 12.35 -0.271 OA +ATOM 890 CB LEU A 109 4.009 4.669 -3.053 1.00 12.39 0.038 C +ATOM 891 CG LEU A 109 3.293 4.146 -1.827 1.00 12.36 -0.020 C +ATOM 892 CD1 LEU A 109 2.655 5.305 -1.056 1.00 12.33 0.009 C +ATOM 893 CD2 LEU A 109 2.227 3.163 -2.261 1.00 11.89 0.009 C +ATOM 894 N LEU A 110 4.901 4.094 -6.353 1.00 12.71 -0.346 N +ATOM 895 HN LEU A 110 4.277 3.287 -6.374 1.00 0.00 0.163 HD +ATOM 896 CA LEU A 110 5.289 4.743 -7.631 1.00 12.81 0.177 C +ATOM 897 C LEU A 110 4.045 5.399 -8.204 1.00 13.27 0.241 C +ATOM 898 O LEU A 110 3.041 4.730 -8.501 1.00 13.25 -0.271 OA +ATOM 899 CB LEU A 110 5.954 3.677 -8.503 1.00 12.56 0.038 C +ATOM 900 CG LEU A 110 6.154 3.951 -9.984 1.00 11.98 -0.020 C +ATOM 901 CD1 LEU A 110 6.801 5.291 -10.252 1.00 11.32 0.009 C +ATOM 902 CD2 LEU A 110 7.017 2.814 -10.575 1.00 11.40 0.009 C +ATOM 903 N THR A 111 4.105 6.720 -8.290 1.00 13.90 -0.344 N +ATOM 904 HN THR A 111 4.957 7.189 -7.984 1.00 0.00 0.163 HD +ATOM 905 CA THR A 111 3.009 7.534 -8.802 1.00 14.44 0.205 C +ATOM 906 C THR A 111 3.355 8.208 -10.132 1.00 15.29 0.243 C +ATOM 907 O THR A 111 4.371 8.905 -10.290 1.00 14.90 -0.271 OA +ATOM 908 CB THR A 111 2.548 8.650 -7.786 1.00 13.86 0.146 C +ATOM 909 OG1 THR A 111 2.248 7.974 -6.541 1.00 14.35 -0.393 OA +ATOM 910 HG1 THR A 111 1.970 8.646 -5.929 1.00 0.00 0.210 HD +ATOM 911 CG2 THR A 111 1.339 9.418 -8.345 1.00 13.81 0.042 C +ATOM 912 N SER A 112 2.437 7.987 -11.059 1.00 16.41 -0.344 N +ATOM 913 HN SER A 112 1.636 7.402 -10.822 1.00 0.00 0.163 HD +ATOM 914 CA SER A 112 2.522 8.551 -12.424 1.00 17.76 0.200 C +ATOM 915 C SER A 112 1.615 9.776 -12.534 1.00 18.17 0.242 C +ATOM 916 O SER A 112 0.502 9.695 -11.983 1.00 18.20 -0.271 OA +ATOM 917 CB SER A 112 1.973 7.489 -13.393 1.00 19.20 0.199 C +ATOM 918 OG SER A 112 2.955 6.495 -13.595 1.00 21.15 -0.398 OA +ATOM 919 HG SER A 112 2.616 5.839 -14.193 1.00 0.00 0.209 HD +ATOM 920 N GLY A 113 2.082 10.804 -13.209 1.00 18.72 -0.350 N +ATOM 921 HN GLY A 113 3.018 10.791 -13.615 1.00 0.00 0.163 HD +ATOM 922 CA GLY A 113 1.176 12.008 -13.360 1.00 19.53 0.225 C +ATOM 923 C GLY A 113 0.087 11.443 -14.305 1.00 20.53 0.236 C +ATOM 924 O GLY A 113 0.500 10.802 -15.299 1.00 20.88 -0.272 OA +ATOM 925 N THR A 114 -1.163 11.608 -13.982 1.00 21.07 -0.344 N +ATOM 926 HN THR A 114 -1.397 12.104 -13.122 1.00 0.00 0.163 HD +ATOM 927 CA THR A 114 -2.239 11.094 -14.831 1.00 22.37 0.205 C +ATOM 928 C THR A 114 -3.308 12.186 -15.006 1.00 23.50 0.243 C +ATOM 929 O THR A 114 -3.198 13.231 -14.374 1.00 24.01 -0.271 OA +ATOM 930 CB THR A 114 -2.921 9.829 -14.168 1.00 22.27 0.146 C +ATOM 931 OG1 THR A 114 -3.591 10.325 -12.959 1.00 22.39 -0.393 OA +ATOM 932 HG1 THR A 114 -4.000 9.566 -12.561 1.00 0.00 0.210 HD +ATOM 933 CG2 THR A 114 -1.995 8.670 -13.861 1.00 22.29 0.042 C +ATOM 934 N THR A 115 -4.264 11.889 -15.870 1.00 24.58 -0.344 N +ATOM 935 HN THR A 115 -4.216 11.023 -16.407 1.00 0.00 0.163 HD +ATOM 936 CA THR A 115 -5.410 12.821 -16.057 1.00 25.80 0.205 C +ATOM 937 C THR A 115 -6.349 12.425 -14.900 1.00 27.38 0.243 C +ATOM 938 O THR A 115 -6.099 11.357 -14.295 1.00 27.44 -0.271 OA +ATOM 939 CB THR A 115 -6.135 12.695 -17.428 1.00 24.33 0.146 C +ATOM 940 OG1 THR A 115 -6.621 11.319 -17.477 1.00 24.63 -0.393 OA +ATOM 941 HG1 THR A 115 -7.064 11.242 -18.314 1.00 0.00 0.210 HD +ATOM 942 CG2 THR A 115 -5.250 13.021 -18.623 1.00 24.03 0.042 C +ATOM 943 N GLU A 116 -7.328 13.227 -14.620 1.00 29.04 -0.346 N +ATOM 944 HN GLU A 116 -7.460 14.074 -15.173 1.00 0.00 0.163 HD +ATOM 945 CA GLU A 116 -8.257 12.928 -13.505 1.00 30.56 0.177 C +ATOM 946 C GLU A 116 -9.010 11.649 -13.742 1.00 30.16 0.241 C +ATOM 947 O GLU A 116 -9.206 10.858 -12.786 1.00 30.58 -0.271 OA +ATOM 948 CB GLU A 116 -9.203 14.108 -13.277 1.00 34.89 0.045 C +ATOM 949 CG GLU A 116 -8.484 15.467 -13.396 1.00 39.83 0.116 C +ATOM 950 CD GLU A 116 -9.289 16.696 -13.136 1.00 43.71 0.172 C +ATOM 951 OE1 GLU A 116 -10.525 16.459 -12.978 1.00 45.39 -0.648 OA +ATOM 952 OE2 GLU A 116 -8.797 17.838 -13.111 1.00 45.38 -0.648 OA +ATOM 953 N ALA A 117 -9.380 11.390 -14.975 1.00 29.39 -0.346 N +ATOM 954 HN ALA A 117 -9.142 12.057 -15.709 1.00 0.00 0.163 HD +ATOM 955 CA ALA A 117 -10.121 10.180 -15.335 1.00 28.72 0.172 C +ATOM 956 C ALA A 117 -9.355 8.918 -14.964 1.00 28.07 0.240 C +ATOM 957 O ALA A 117 -10.010 7.911 -14.651 1.00 28.53 -0.271 OA +ATOM 958 CB ALA A 117 -10.499 10.166 -16.810 1.00 28.62 0.042 C +ATOM 959 N ASN A 118 -8.041 8.973 -15.016 1.00 27.06 -0.346 N +ATOM 960 HN ASN A 118 -7.600 9.856 -15.275 1.00 0.00 0.163 HD +ATOM 961 CA ASN A 118 -7.187 7.828 -14.720 1.00 25.74 0.185 C +ATOM 962 C ASN A 118 -6.457 7.826 -13.395 1.00 24.45 0.241 C +ATOM 963 O ASN A 118 -5.545 6.985 -13.266 1.00 24.19 -0.271 OA +ATOM 964 CB ASN A 118 -6.141 7.694 -15.856 1.00 26.57 0.137 C +ATOM 965 CG ASN A 118 -6.851 7.444 -17.174 1.00 27.12 0.217 C +ATOM 966 OD1 ASN A 118 -7.899 6.789 -17.184 1.00 27.66 -0.274 OA +ATOM 967 ND2 ASN A 118 -6.282 8.016 -18.215 1.00 27.49 -0.370 N +ATOM 968 1HD2 ASN A 118 -5.417 8.557 -18.207 1.00 0.00 0.159 HD +ATOM 969 2HD2 ASN A 118 -6.759 7.848 -19.101 1.00 0.00 0.159 HD +ATOM 970 N ALA A 119 -6.802 8.701 -12.487 1.00 23.35 -0.346 N +ATOM 971 HN ALA A 119 -7.563 9.348 -12.693 1.00 0.00 0.163 HD +ATOM 972 CA ALA A 119 -6.134 8.787 -11.179 1.00 21.86 0.172 C +ATOM 973 C ALA A 119 -6.314 7.522 -10.357 1.00 20.93 0.240 C +ATOM 974 O ALA A 119 -5.434 7.155 -9.531 1.00 20.62 -0.271 OA +ATOM 975 CB ALA A 119 -6.549 10.054 -10.499 1.00 20.96 0.042 C +ATOM 976 N TRP A 120 -7.391 6.801 -10.582 1.00 20.17 -0.346 N +ATOM 977 HN TRP A 120 -8.053 7.110 -11.294 1.00 0.00 0.163 HD +ATOM 978 CA TRP A 120 -7.671 5.564 -9.840 1.00 19.76 0.181 C +ATOM 979 C TRP A 120 -6.508 4.591 -9.963 1.00 19.80 0.241 C +ATOM 980 O TRP A 120 -6.166 3.883 -8.995 1.00 19.81 -0.271 OA +ATOM 981 CB TRP A 120 -9.018 4.979 -10.194 1.00 18.72 0.075 C +ATOM 982 CG TRP A 120 -9.108 4.413 -11.567 1.00 18.67 -0.028 A +ATOM 983 CD1 TRP A 120 -9.482 5.054 -12.716 1.00 18.25 0.096 A +ATOM 984 CD2 TRP A 120 -8.807 3.055 -11.937 1.00 18.66 -0.002 A +ATOM 985 NE1 TRP A 120 -9.414 4.188 -13.781 1.00 18.92 -0.365 N +ATOM 986 HE1 TRP A 120 -9.625 4.427 -14.750 1.00 0.00 0.165 HD +ATOM 987 CE2 TRP A 120 -9.019 2.957 -13.338 1.00 18.22 0.042 A +ATOM 988 CE3 TRP A 120 -8.384 1.936 -11.225 1.00 18.27 0.014 A +ATOM 989 CZ2 TRP A 120 -8.825 1.765 -14.027 1.00 17.55 0.030 A +ATOM 990 CZ3 TRP A 120 -8.209 0.747 -11.910 1.00 17.54 0.001 A +ATOM 991 CH2 TRP A 120 -8.412 0.672 -13.292 1.00 17.16 0.002 A +ATOM 992 N LYS A 121 -5.877 4.580 -11.115 1.00 19.70 -0.346 N +ATOM 993 HN LYS A 121 -6.197 5.237 -11.826 1.00 0.00 0.163 HD +ATOM 994 CA LYS A 121 -4.771 3.721 -11.464 1.00 19.57 0.176 C +ATOM 995 C LYS A 121 -3.424 4.382 -11.583 1.00 18.90 0.241 C +ATOM 996 O LYS A 121 -2.568 3.851 -12.338 1.00 19.36 -0.271 OA +ATOM 997 CB LYS A 121 -5.022 2.941 -12.744 1.00 21.39 0.035 C +ATOM 998 CG LYS A 121 -5.162 3.804 -14.010 1.00 23.30 0.004 C +ATOM 999 CD LYS A 121 -5.366 2.824 -15.168 1.00 26.21 0.027 C +ATOM 1000 CE LYS A 121 -5.824 3.517 -16.439 1.00 28.80 0.229 C +ATOM 1001 NZ LYS A 121 -5.789 2.509 -17.576 1.00 30.55 -0.079 N +ATOM 1002 HZ1 LYS A 121 -6.097 2.975 -18.430 1.00 0.00 0.274 HD +ATOM 1003 HZ2 LYS A 121 -6.330 1.669 -17.371 1.00 0.00 0.274 HD +ATOM 1004 HZ3 LYS A 121 -4.876 2.066 -17.679 1.00 0.00 0.274 HD +ATOM 1005 N SER A 122 -3.173 5.436 -10.852 1.00 17.92 -0.344 N +ATOM 1006 HN SER A 122 -3.896 5.774 -10.217 1.00 0.00 0.163 HD +ATOM 1007 CA SER A 122 -1.908 6.145 -10.907 1.00 16.83 0.200 C +ATOM 1008 C SER A 122 -0.786 5.563 -10.107 1.00 16.39 0.243 C +ATOM 1009 O SER A 122 0.387 5.889 -10.453 1.00 16.79 -0.271 OA +ATOM 1010 CB SER A 122 -2.174 7.600 -10.471 1.00 16.75 0.199 C +ATOM 1011 OG SER A 122 -2.677 7.640 -9.142 1.00 16.95 -0.398 OA +ATOM 1012 HG SER A 122 -2.841 8.536 -8.873 1.00 0.00 0.209 HD +ATOM 1013 N THR A 123 -1.027 4.770 -9.072 1.00 15.86 -0.344 N +ATOM 1014 HN THR A 123 -1.994 4.504 -8.888 1.00 0.00 0.163 HD +ATOM 1015 CA THR A 123 0.003 4.256 -8.184 1.00 15.08 0.205 C +ATOM 1016 C THR A 123 0.217 2.780 -7.996 1.00 14.33 0.243 C +ATOM 1017 O THR A 123 -0.688 2.059 -7.554 1.00 14.29 -0.271 OA +ATOM 1018 CB THR A 123 -0.315 4.811 -6.694 1.00 15.43 0.146 C +ATOM 1019 OG1 THR A 123 -0.743 6.182 -6.871 1.00 16.45 -0.393 OA +ATOM 1020 HG1 THR A 123 -1.467 6.268 -7.480 1.00 0.00 0.210 HD +ATOM 1021 CG2 THR A 123 0.846 4.673 -5.717 1.00 15.04 0.042 C +ATOM 1022 N LEU A 124 1.448 2.354 -8.164 1.00 13.62 -0.346 N +ATOM 1023 HN LEU A 124 2.140 3.041 -8.464 1.00 0.00 0.163 HD +ATOM 1024 CA LEU A 124 1.915 0.983 -7.960 1.00 13.17 0.177 C +ATOM 1025 C LEU A 124 2.518 0.870 -6.533 1.00 13.16 0.241 C +ATOM 1026 O LEU A 124 3.001 1.842 -5.939 1.00 12.67 -0.271 OA +ATOM 1027 CB LEU A 124 2.947 0.658 -9.037 1.00 12.49 0.038 C +ATOM 1028 CG LEU A 124 2.544 0.561 -10.494 1.00 12.11 -0.020 C +ATOM 1029 CD1 LEU A 124 3.789 0.436 -11.378 1.00 11.20 0.009 C +ATOM 1030 CD2 LEU A 124 1.717 -0.726 -10.675 1.00 12.22 0.009 C +ATOM 1031 N VAL A 125 2.495 -0.340 -6.037 1.00 13.65 -0.346 N +ATOM 1032 HN VAL A 125 2.067 -1.079 -6.594 1.00 0.00 0.163 HD +ATOM 1033 CA VAL A 125 3.050 -0.698 -4.724 1.00 14.25 0.180 C +ATOM 1034 C VAL A 125 3.883 -1.979 -4.865 1.00 14.50 0.241 C +ATOM 1035 O VAL A 125 3.511 -2.898 -5.595 1.00 14.92 -0.271 OA +ATOM 1036 CB VAL A 125 1.921 -0.801 -3.666 1.00 14.42 0.009 C +ATOM 1037 CG1 VAL A 125 0.908 -1.897 -4.004 1.00 13.46 0.012 C +ATOM 1038 CG2 VAL A 125 2.478 -0.905 -2.254 1.00 13.87 0.012 C +ATOM 1039 N GLY A 126 4.973 -2.014 -4.138 1.00 14.77 -0.351 N +ATOM 1040 HN GLY A 126 5.187 -1.203 -3.558 1.00 0.00 0.163 HD +ATOM 1041 CA GLY A 126 5.907 -3.151 -4.106 1.00 14.94 0.225 C +ATOM 1042 C GLY A 126 6.857 -2.991 -2.923 1.00 15.25 0.236 C +ATOM 1043 O GLY A 126 6.693 -2.080 -2.078 1.00 15.12 -0.272 OA +ATOM 1044 N HIS A 127 7.833 -3.878 -2.874 1.00 15.68 -0.346 N +ATOM 1045 HN HIS A 127 7.886 -4.588 -3.604 1.00 0.00 0.163 HD +ATOM 1046 CA HIS A 127 8.853 -3.885 -1.804 1.00 15.88 0.182 C +ATOM 1047 C HIS A 127 10.201 -4.276 -2.421 1.00 16.31 0.241 C +ATOM 1048 O HIS A 127 10.239 -5.102 -3.347 1.00 16.29 -0.271 OA +ATOM 1049 CB HIS A 127 8.494 -4.878 -0.686 1.00 15.90 0.093 C +ATOM 1050 CG HIS A 127 8.038 -6.193 -1.237 1.00 16.78 0.028 A +ATOM 1051 ND1 HIS A 127 8.775 -7.349 -1.198 1.00 17.46 -0.354 N +ATOM 1052 HD1 HIS A 127 9.704 -7.443 -0.787 1.00 0.00 0.166 HD +ATOM 1053 CD2 HIS A 127 6.893 -6.510 -1.888 1.00 17.43 0.114 A +ATOM 1054 CE1 HIS A 127 8.091 -8.324 -1.779 1.00 17.70 0.180 A +ATOM 1055 NE2 HIS A 127 6.948 -7.839 -2.212 1.00 18.23 -0.360 N +ATOM 1056 HE2 HIS A 127 6.226 -8.364 -2.705 1.00 0.00 0.166 HD +ATOM 1057 N ASP A 128 11.256 -3.666 -1.932 1.00 16.54 -0.345 N +ATOM 1058 HN ASP A 128 11.111 -2.969 -1.202 1.00 0.00 0.163 HD +ATOM 1059 CA ASP A 128 12.621 -3.925 -2.370 1.00 16.88 0.186 C +ATOM 1060 C ASP A 128 13.471 -4.192 -1.089 1.00 17.82 0.241 C +ATOM 1061 O ASP A 128 13.185 -3.584 -0.053 1.00 17.82 -0.271 OA +ATOM 1062 CB ASP A 128 13.244 -2.776 -3.147 1.00 15.80 0.147 C +ATOM 1063 CG ASP A 128 12.667 -2.433 -4.477 1.00 15.52 0.175 C +ATOM 1064 OD1 ASP A 128 11.919 -3.238 -5.065 1.00 16.41 -0.648 OA +ATOM 1065 OD2 ASP A 128 12.939 -1.320 -4.962 1.00 14.45 -0.648 OA +ATOM 1066 N THR A 129 14.441 -5.052 -1.260 1.00 18.69 -0.344 N +ATOM 1067 HN THR A 129 14.533 -5.513 -2.165 1.00 0.00 0.163 HD +ATOM 1068 CA THR A 129 15.402 -5.380 -0.202 1.00 19.94 0.205 C +ATOM 1069 C THR A 129 16.772 -4.986 -0.794 1.00 20.78 0.243 C +ATOM 1070 O THR A 129 17.005 -5.343 -1.964 1.00 21.64 -0.271 OA +ATOM 1071 CB THR A 129 15.389 -6.876 0.268 1.00 20.42 0.146 C +ATOM 1072 OG1 THR A 129 14.079 -7.061 0.911 1.00 21.55 -0.393 OA +ATOM 1073 HG1 THR A 129 14.071 -7.967 1.196 1.00 0.00 0.210 HD +ATOM 1074 CG2 THR A 129 16.503 -7.252 1.287 1.00 20.27 0.042 C +ATOM 1075 N PHE A 130 17.547 -4.251 -0.031 1.00 21.13 -0.346 N +ATOM 1076 HN PHE A 130 17.212 -3.973 0.891 1.00 0.00 0.163 HD +ATOM 1077 CA PHE A 130 18.876 -3.819 -0.463 1.00 21.78 0.180 C +ATOM 1078 C PHE A 130 19.917 -4.457 0.475 1.00 23.15 0.241 C +ATOM 1079 O PHE A 130 19.670 -4.590 1.671 1.00 23.51 -0.271 OA +ATOM 1080 CB PHE A 130 19.105 -2.322 -0.528 1.00 19.82 0.073 C +ATOM 1081 CG PHE A 130 18.136 -1.574 -1.384 1.00 18.70 -0.056 A +ATOM 1082 CD1 PHE A 130 16.831 -1.363 -0.924 1.00 18.11 0.007 A +ATOM 1083 CD2 PHE A 130 18.506 -1.080 -2.622 1.00 18.22 0.007 A +ATOM 1084 CE1 PHE A 130 15.910 -0.686 -1.689 1.00 17.58 0.001 A +ATOM 1085 CE2 PHE A 130 17.587 -0.398 -3.426 1.00 17.89 0.001 A +ATOM 1086 CZ PHE A 130 16.285 -0.210 -2.936 1.00 17.85 0.000 A +ATOM 1087 N THR A 131 21.021 -4.796 -0.122 1.00 24.30 -0.344 N +ATOM 1088 HN THR A 131 21.092 -4.641 -1.128 1.00 0.00 0.163 HD +ATOM 1089 CA THR A 131 22.169 -5.389 0.570 1.00 26.01 0.205 C +ATOM 1090 C THR A 131 23.409 -4.797 -0.137 1.00 27.49 0.243 C +ATOM 1091 O THR A 131 23.312 -4.312 -1.273 1.00 27.26 -0.271 OA +ATOM 1092 CB THR A 131 22.176 -6.956 0.474 1.00 26.00 0.146 C +ATOM 1093 OG1 THR A 131 22.721 -7.154 -0.890 1.00 27.39 -0.393 OA +ATOM 1094 HG1 THR A 131 23.591 -6.773 -0.911 1.00 0.00 0.210 HD +ATOM 1095 CG2 THR A 131 20.771 -7.572 0.508 1.00 25.79 0.042 C +ATOM 1096 N LYS A 132 24.481 -4.820 0.620 1.00 29.34 -0.346 N +ATOM 1097 HN LYS A 132 24.417 -5.195 1.566 1.00 0.00 0.163 HD +ATOM 1098 CA LYS A 132 25.780 -4.312 0.127 1.00 31.07 0.176 C +ATOM 1099 C LYS A 132 26.264 -5.309 -0.906 1.00 32.51 0.241 C +ATOM 1100 O LYS A 132 27.146 -5.077 -1.727 1.00 33.02 -0.271 OA +ATOM 1101 CB LYS A 132 26.695 -3.922 1.244 1.00 31.00 0.035 C +ATOM 1102 CG LYS A 132 26.181 -2.658 1.938 1.00 31.24 0.004 C +ATOM 1103 CD LYS A 132 27.204 -1.793 2.606 1.00 31.24 0.027 C +ATOM 1104 CE LYS A 132 26.603 -0.448 3.017 1.00 31.99 0.229 C +ATOM 1105 NZ LYS A 132 27.294 0.132 4.196 1.00 31.82 -0.079 N +ATOM 1106 HZ1 LYS A 132 26.893 1.029 4.470 1.00 0.00 0.274 HD +ATOM 1107 HZ2 LYS A 132 28.298 0.209 4.036 1.00 0.00 0.274 HD +ATOM 1108 HZ3 LYS A 132 27.305 -0.523 4.978 1.00 0.00 0.274 HD +ATOM 1109 N VAL A 133 25.564 -6.422 -0.928 1.00 33.63 -0.348 N +ATOM 1110 HN VAL A 133 24.842 -6.504 -0.213 1.00 0.00 0.163 HD +ATOM 1111 CA VAL A 133 25.682 -7.551 -1.835 1.00 35.66 0.149 C +ATOM 1112 C VAL A 133 26.814 -8.501 -1.522 1.00 37.04 0.256 C +ATOM 1113 O VAL A 133 27.412 -8.213 -0.419 1.00 38.40 -0.305 OA +ATOM 1114 CB VAL A 133 25.710 -7.015 -3.284 1.00 36.74 0.007 C +ATOM 1115 CG1 VAL A 133 27.121 -7.035 -3.894 1.00 37.30 0.012 C +ATOM 1116 CG2 VAL A 133 24.646 -7.660 -4.151 1.00 36.89 0.012 C +TER 1117 VAL A 133 diff --git a/maize/steps/mai/docking/data/1uyd.tar b/maize/steps/mai/docking/data/1uyd.tar new file mode 100644 index 0000000..2366eb6 Binary files /dev/null and b/maize/steps/mai/docking/data/1uyd.tar differ diff --git a/maize/steps/mai/docking/data/NNMT_G249N_receptor_flex.pdbqt b/maize/steps/mai/docking/data/NNMT_G249N_receptor_flex.pdbqt new file mode 100644 index 0000000..c6398bc --- /dev/null +++ b/maize/steps/mai/docking/data/NNMT_G249N_receptor_flex.pdbqt @@ -0,0 +1,253 @@ +BEGIN_RES TYR A 20 +REMARK 3 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: CA and CB +REMARK 2 A between atoms: CB and CG +REMARK 3 A between atoms: CZ and OH +ROOT +ATOM 1 CA TYR A 20 -35.388 -22.666 -1.441 1.00 22.92 0.180 C +ENDROOT +BRANCH 1 2 +ATOM 2 CB TYR A 20 -34.679 -23.898 -0.853 1.00 23.27 0.073 C +BRANCH 2 3 +ATOM 3 CG TYR A 20 -33.265 -23.627 -0.386 1.00 24.48 -0.056 A +ATOM 4 CD2 TYR A 20 -32.165 -24.034 -1.164 1.00 25.22 0.010 A +ATOM 5 CE2 TYR A 20 -30.858 -23.755 -0.732 1.00 26.17 0.037 A +ATOM 6 CZ TYR A 20 -30.650 -23.051 0.471 1.00 25.45 0.065 A +ATOM 7 CE1 TYR A 20 -31.747 -22.644 1.251 1.00 25.65 0.037 A +ATOM 8 CD1 TYR A 20 -33.051 -22.929 0.816 1.00 25.48 0.010 A +BRANCH 6 9 +ATOM 9 OH TYR A 20 -29.388 -22.740 0.870 1.00 24.59 -0.361 OA +ATOM 10 HH TYR A 20 -28.715 -23.048 0.251 1.00 24.59 0.217 HD +ENDBRANCH 6 9 +ENDBRANCH 2 3 +ENDBRANCH 1 2 +END_RES TYR A 20 +BEGIN_RES TYR A 24 +REMARK 3 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 4 A between atoms: CA and CB +REMARK 5 A between atoms: CB and CG +REMARK 6 A between atoms: CZ and OH +ROOT +ATOM 11 CA TYR A 24 -32.202 -17.522 -2.384 1.00 24.64 0.180 C +ENDROOT +BRANCH 11 12 +ATOM 12 CB TYR A 24 -31.593 -18.606 -1.470 1.00 24.90 0.073 C +BRANCH 12 13 +ATOM 13 CG TYR A 24 -32.032 -18.543 -0.021 1.00 25.88 -0.056 A +ATOM 14 CD2 TYR A 24 -33.056 -19.383 0.463 1.00 27.16 0.010 A +ATOM 15 CE2 TYR A 24 -33.460 -19.305 1.808 1.00 28.41 0.037 A +ATOM 16 CZ TYR A 24 -32.832 -18.391 2.675 1.00 27.46 0.065 A +ATOM 17 CE1 TYR A 24 -31.801 -17.560 2.200 1.00 26.51 0.037 A +ATOM 18 CD1 TYR A 24 -31.405 -17.632 0.852 1.00 25.14 0.010 A +BRANCH 16 19 +ATOM 19 OH TYR A 24 -33.230 -18.292 3.972 1.00 26.67 -0.361 OA +ATOM 20 HH TYR A 24 -34.078 -18.722 4.132 1.00 26.67 0.217 HD +ENDBRANCH 16 19 +ENDBRANCH 12 13 +ENDBRANCH 11 12 +END_RES TYR A 24 +BEGIN_RES TYR A 25 +REMARK 3 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 7 A between atoms: CA and CB +REMARK 8 A between atoms: CB and CG +REMARK 9 A between atoms: CZ and OH +ROOT +ATOM 21 CA TYR A 25 -30.981 -18.362 -5.948 1.00 22.80 0.180 C +ENDROOT +BRANCH 21 22 +ATOM 22 CB TYR A 25 -30.568 -19.854 -5.936 1.00 22.32 0.073 C +BRANCH 22 23 +ATOM 23 CG TYR A 25 -29.667 -20.188 -4.764 1.00 20.84 -0.056 A +ATOM 24 CD2 TYR A 25 -30.164 -20.849 -3.624 1.00 20.61 0.010 A +ATOM 25 CE2 TYR A 25 -29.351 -20.975 -2.481 1.00 21.10 0.037 A +ATOM 26 CZ TYR A 25 -28.046 -20.444 -2.476 1.00 20.56 0.065 A +ATOM 27 CE1 TYR A 25 -27.534 -19.835 -3.632 1.00 20.50 0.037 A +ATOM 28 CD1 TYR A 25 -28.334 -19.738 -4.780 1.00 20.34 0.010 A +BRANCH 26 29 +ATOM 29 OH TYR A 25 -27.270 -20.513 -1.358 1.00 20.01 -0.361 OA +ATOM 30 HH TYR A 25 -27.619 -21.118 -0.698 1.00 20.01 0.217 HD +ENDBRANCH 26 29 +ENDBRANCH 22 23 +ENDBRANCH 21 22 +END_RES TYR A 25 +BEGIN_RES LEU A 164 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 10 A between atoms: CA and CB +REMARK 11 A between atoms: CB and CG +ROOT +ATOM 31 CA LEU A 164 -24.254 -23.178 3.948 1.00 22.77 0.177 C +ENDROOT +BRANCH 31 32 +ATOM 32 CB LEU A 164 -25.247 -22.334 3.110 1.00 21.51 0.038 C +BRANCH 32 33 +ATOM 33 CG LEU A 164 -24.732 -20.915 2.786 1.00 21.73 -0.020 C +ATOM 34 CD2 LEU A 164 -24.790 -19.981 4.014 1.00 21.45 0.009 C +ATOM 35 CD1 LEU A 164 -25.484 -20.319 1.588 1.00 19.77 0.009 C +ENDBRANCH 32 33 +ENDBRANCH 31 32 +END_RES LEU A 164 +BEGIN_RES CYS A 165 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 12 A between atoms: CA and CB +REMARK 13 A between atoms: CB and SG +ROOT +ATOM 36 CA CYS A 165 -24.579 -26.734 5.438 1.00 27.85 0.185 C +ENDROOT +BRANCH 36 37 +ATOM 37 CB CYS A 165 -24.061 -27.921 4.597 1.00 28.42 0.105 C +BRANCH 37 38 +ATOM 38 SG CYS A 165 -24.493 -29.545 5.314 1.00 30.29 -0.180 SA +ATOM 39 HG CYS A 165 -25.811 -29.441 5.116 1.00 30.29 0.101 HD +ENDBRANCH 37 38 +ENDBRANCH 36 37 +END_RES CYS A 165 +BEGIN_RES ASP A 167 +REMARK 3 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 14 A between atoms: CA and CB +REMARK 15 A between atoms: CB and CG +REMARK 16 A between atoms: CG and OD2 +ROOT +ATOM 40 CA ASP A 167 -24.255 -24.592 10.836 1.00 31.89 0.186 C +ENDROOT +BRANCH 40 41 +ATOM 41 CB ASP A 167 -24.303 -23.060 10.656 1.00 33.85 0.144 C +BRANCH 41 42 +ATOM 42 CG ASP A 167 -22.999 -22.307 10.895 1.00 36.37 0.141 C +ATOM 43 OD1 ASP A 167 -21.897 -22.824 11.063 1.00 37.23 -0.650 OA +BRANCH 42 44 +ATOM 44 OD2 ASP A 167 -23.228 -20.965 10.922 1.00 38.43 -0.776 OA +ATOM 45 HD2 ASP A 167 -22.426 -20.445 11.010 1.00 38.43 0.167 HD +ENDBRANCH 42 44 +ENDBRANCH 41 42 +ENDBRANCH 40 41 +END_RES ASP A 167 +BEGIN_RES ASP A 197 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 17 A between atoms: CA and CB +REMARK 18 A between atoms: CB and CG +ROOT +ATOM 46 CA ASP A 197 -21.274 -20.522 6.000 1.00 24.08 0.186 C +ENDROOT +BRANCH 46 47 +ATOM 47 CB ASP A 197 -21.077 -21.584 7.125 1.00 24.01 0.147 C +BRANCH 47 48 +ATOM 48 CG ASP A 197 -22.212 -22.604 7.275 1.00 25.77 0.175 C +ATOM 49 OD1 ASP A 197 -23.390 -22.187 7.231 1.00 25.57 -0.648 OA +ATOM 50 OD2 ASP A 197 -21.887 -23.771 7.583 1.00 27.55 -0.648 OA +ENDBRANCH 47 48 +ENDBRANCH 46 47 +END_RES ASP A 197 +BEGIN_RES SER A 201 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 19 A between atoms: CA and CB +REMARK 20 A between atoms: CB and OG +ROOT +ATOM 51 CA SER A 201 -26.951 -17.139 12.356 1.00 29.06 0.200 C +ENDROOT +BRANCH 51 52 +ATOM 52 CB SER A 201 -26.849 -17.656 10.908 1.00 29.47 0.199 C +BRANCH 52 53 +ATOM 53 OG SER A 201 -28.116 -17.966 10.365 1.00 30.51 -0.398 OA +ATOM 54 HG SER A 201 -27.995 -18.430 9.531 1.00 30.51 0.209 HD +ENDBRANCH 52 53 +ENDBRANCH 51 52 +END_RES SER A 201 +BEGIN_RES TYR A 203 +REMARK 3 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 21 A between atoms: CA and CB +REMARK 22 A between atoms: CB and CG +REMARK 23 A between atoms: CZ and OH +ROOT +ATOM 55 CA TYR A 203 -32.084 -19.411 11.744 1.00 25.93 0.180 C +ENDROOT +BRANCH 55 56 +ATOM 56 CB TYR A 203 -33.500 -19.082 12.296 1.00 26.73 0.073 C +BRANCH 56 57 +ATOM 57 CG TYR A 203 -33.993 -17.651 12.099 1.00 27.78 -0.056 A +ATOM 58 CD1 TYR A 203 -34.627 -17.267 10.895 1.00 27.30 0.010 A +ATOM 59 CE1 TYR A 203 -34.987 -15.924 10.676 1.00 27.81 0.037 A +ATOM 60 CZ TYR A 203 -34.773 -14.967 11.682 1.00 29.76 0.065 A +ATOM 61 CE2 TYR A 203 -34.212 -15.359 12.912 1.00 30.07 0.037 A +ATOM 62 CD2 TYR A 203 -33.806 -16.692 13.115 1.00 28.91 0.010 A +BRANCH 60 63 +ATOM 63 OH TYR A 203 -35.102 -13.661 11.463 1.00 30.72 -0.361 OA +ATOM 64 HH TYR A 203 -35.415 -13.481 10.572 1.00 30.72 0.217 HD +ENDBRANCH 60 63 +ENDBRANCH 56 57 +ENDBRANCH 55 56 +END_RES TYR A 203 +BEGIN_RES TYR A 204 +REMARK 3 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 24 A between atoms: CA and CB +REMARK 25 A between atoms: CB and CG +REMARK 26 A between atoms: CZ and OH +ROOT +ATOM 65 CA TYR A 204 -33.046 -19.104 8.074 1.00 21.05 0.180 C +ENDROOT +BRANCH 65 66 +ATOM 66 CB TYR A 204 -31.920 -19.507 7.096 1.00 20.34 0.073 C +BRANCH 66 67 +ATOM 67 CG TYR A 204 -31.783 -20.992 6.815 1.00 19.47 -0.056 A +ATOM 68 CD1 TYR A 204 -32.251 -21.535 5.600 1.00 19.13 0.010 A +ATOM 69 CE1 TYR A 204 -32.112 -22.913 5.346 1.00 18.88 0.037 A +ATOM 70 CZ TYR A 204 -31.512 -23.749 6.307 1.00 19.31 0.065 A +ATOM 71 CE2 TYR A 204 -31.045 -23.210 7.521 1.00 19.71 0.037 A +ATOM 72 CD2 TYR A 204 -31.178 -21.834 7.772 1.00 18.67 0.010 A +BRANCH 70 73 +ATOM 73 OH TYR A 204 -31.388 -25.083 6.064 1.00 17.54 -0.361 OA +ATOM 74 HH TYR A 204 -31.066 -25.578 6.822 1.00 17.54 0.217 HD +ENDBRANCH 70 73 +ENDBRANCH 66 67 +ENDBRANCH 65 66 +END_RES TYR A 204 +BEGIN_RES SER A 213 +REMARK 2 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 27 A between atoms: CA and CB +REMARK 28 A between atoms: CB and OG +ROOT +ATOM 75 CA SER A 213 -28.766 -22.749 12.510 1.00 35.91 0.200 C +ENDROOT +BRANCH 75 76 +ATOM 76 CB SER A 213 -28.681 -21.643 11.435 1.00 35.69 0.199 C +BRANCH 76 77 +ATOM 77 OG SER A 213 -27.371 -21.487 10.938 1.00 38.07 -0.398 OA +ATOM 78 HG SER A 213 -27.401 -20.852 10.216 1.00 38.07 0.209 HD +ENDBRANCH 76 77 +ENDBRANCH 75 76 +END_RES SER A 213 +BEGIN_RES TYR A 242 +REMARK 3 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 29 A between atoms: CA and CB +REMARK 30 A between atoms: CB and CG +REMARK 31 A between atoms: CZ and OH +ROOT +ATOM 79 CA TYR A 242 -29.258 -11.706 4.410 1.00 27.64 0.180 C +ENDROOT +BRANCH 79 80 +ATOM 80 CB TYR A 242 -29.737 -13.124 4.780 1.00 26.87 0.073 C +BRANCH 80 81 +ATOM 81 CG TYR A 242 -28.949 -14.250 4.137 1.00 26.90 -0.056 A +ATOM 82 CD2 TYR A 242 -27.930 -14.914 4.852 1.00 27.00 0.010 A +ATOM 83 CE2 TYR A 242 -27.195 -15.947 4.239 1.00 26.43 0.037 A +ATOM 84 CZ TYR A 242 -27.477 -16.319 2.909 1.00 26.63 0.065 A +ATOM 85 CE1 TYR A 242 -28.498 -15.663 2.196 1.00 26.60 0.037 A +ATOM 86 CD1 TYR A 242 -29.233 -14.633 2.810 1.00 26.33 0.010 A +BRANCH 84 87 +ATOM 87 OH TYR A 242 -26.757 -17.306 2.307 1.00 27.36 -0.361 OA +ATOM 88 HH TYR A 242 -27.021 -17.465 1.397 1.00 27.36 0.217 HD +ENDBRANCH 84 87 +ENDBRANCH 80 81 +ENDBRANCH 79 80 +END_RES TYR A 242 diff --git a/maize/steps/mai/docking/data/NNMT_G249N_receptor_rigid.pdbqt b/maize/steps/mai/docking/data/NNMT_G249N_receptor_rigid.pdbqt new file mode 100644 index 0000000..839264c --- /dev/null +++ b/maize/steps/mai/docking/data/NNMT_G249N_receptor_rigid.pdbqt @@ -0,0 +1,2405 @@ +ATOM 1 N SER A 3 -38.404 -31.630 19.113 1.00 63.48 0.094 N +ATOM 2 CA SER A 3 -37.839 -30.713 18.104 1.00 63.36 0.332 C +ATOM 3 C SER A 3 -36.678 -29.949 18.794 1.00 63.46 0.253 C +ATOM 4 O SER A 3 -35.685 -30.585 19.154 1.00 61.99 -0.271 OA +ATOM 5 CB SER A 3 -38.923 -29.810 17.458 1.00 62.57 0.209 C +ATOM 6 OG SER A 3 -39.774 -30.554 16.610 1.00 61.54 -0.398 OA +ATOM 7 H1 SER A 3 -39.114 -32.217 18.700 1.00 63.48 0.314 HD +ATOM 8 H2 SER A 3 -37.689 -32.264 19.442 1.00 63.48 0.314 HD +ATOM 9 HG SER A 3 -40.335 -31.111 17.154 1.00 61.54 0.209 HD +ATOM 10 N GLY A 4 -36.802 -28.619 18.974 1.00 63.54 -0.350 N +ATOM 11 CA GLY A 4 -35.773 -27.765 19.565 1.00 62.65 0.225 C +ATOM 12 C GLY A 4 -34.989 -27.132 18.416 1.00 61.26 0.236 C +ATOM 13 O GLY A 4 -35.448 -26.157 17.820 1.00 61.04 -0.272 OA +ATOM 14 H GLY A 4 -37.643 -28.156 18.662 1.00 63.54 0.163 HD +ATOM 15 N PHE A 5 -33.814 -27.703 18.110 1.00 59.03 -0.346 N +ATOM 16 CA PHE A 5 -33.050 -27.421 16.897 1.00 56.36 0.180 C +ATOM 17 C PHE A 5 -33.542 -28.399 15.821 1.00 55.32 0.241 C +ATOM 18 O PHE A 5 -33.591 -29.598 16.099 1.00 55.88 -0.271 OA +ATOM 19 CB PHE A 5 -31.550 -27.622 17.200 1.00 56.06 0.073 C +ATOM 20 CG PHE A 5 -30.594 -27.135 16.124 1.00 56.43 -0.056 A +ATOM 21 CD1 PHE A 5 -30.419 -27.857 14.923 1.00 56.85 0.007 A +ATOM 22 CD2 PHE A 5 -29.934 -25.899 16.282 1.00 56.10 0.007 A +ATOM 23 CE1 PHE A 5 -29.573 -27.372 13.936 1.00 56.71 0.001 A +ATOM 24 CE2 PHE A 5 -29.078 -25.442 15.292 1.00 56.47 0.001 A +ATOM 25 CZ PHE A 5 -28.902 -26.171 14.123 1.00 56.75 0.000 A +ATOM 26 H PHE A 5 -33.500 -28.499 18.647 1.00 59.03 0.163 HD +ATOM 27 N THR A 6 -33.881 -27.868 14.633 1.00 52.58 -0.344 N +ATOM 28 CA THR A 6 -34.457 -28.573 13.480 1.00 50.25 0.205 C +ATOM 29 C THR A 6 -33.791 -29.931 13.187 1.00 48.43 0.243 C +ATOM 30 O THR A 6 -32.631 -29.972 12.772 1.00 47.98 -0.271 OA +ATOM 31 CB THR A 6 -34.373 -27.703 12.199 1.00 50.41 0.146 C +ATOM 32 OG1 THR A 6 -35.071 -26.496 12.427 1.00 50.88 -0.393 OA +ATOM 33 CG2 THR A 6 -34.992 -28.345 10.949 1.00 50.33 0.042 C +ATOM 34 H THR A 6 -33.790 -26.868 14.514 1.00 52.58 0.163 HD +ATOM 35 HG1 THR A 6 -36.014 -26.684 12.420 1.00 50.88 0.210 HD +ATOM 36 N SER A 7 -34.543 -31.007 13.473 1.00 47.30 -0.344 N +ATOM 37 CA SER A 7 -34.093 -32.391 13.359 1.00 46.07 0.200 C +ATOM 38 C SER A 7 -33.929 -32.838 11.898 1.00 44.98 0.243 C +ATOM 39 O SER A 7 -34.396 -32.165 10.977 1.00 43.29 -0.271 OA +ATOM 40 CB SER A 7 -35.038 -33.294 14.185 1.00 45.96 0.199 C +ATOM 41 OG SER A 7 -36.327 -33.423 13.619 1.00 46.32 -0.398 OA +ATOM 42 H SER A 7 -35.486 -30.885 13.813 1.00 47.30 0.163 HD +ATOM 43 HG SER A 7 -36.368 -34.224 13.086 1.00 46.32 0.209 HD +ATOM 44 N LYS A 8 -33.240 -33.975 11.729 1.00 44.54 -0.346 N +ATOM 45 CA LYS A 8 -32.904 -34.582 10.443 1.00 44.68 0.176 C +ATOM 46 C LYS A 8 -34.122 -34.815 9.537 1.00 45.10 0.241 C +ATOM 47 O LYS A 8 -34.118 -34.355 8.399 1.00 46.15 -0.271 OA +ATOM 48 CB LYS A 8 -32.158 -35.900 10.702 1.00 43.22 0.035 C +ATOM 49 CG LYS A 8 -30.781 -35.712 11.348 1.00 42.54 0.004 C +ATOM 50 CD LYS A 8 -30.065 -37.052 11.534 1.00 41.96 0.027 C +ATOM 51 CE LYS A 8 -28.743 -36.900 12.294 1.00 40.12 0.229 C +ATOM 52 NZ LYS A 8 -28.098 -38.205 12.511 1.00 40.63 -0.079 N +ATOM 53 H LYS A 8 -32.892 -34.461 12.542 1.00 44.54 0.163 HD +ATOM 54 HZ1 LYS A 8 -27.902 -38.621 11.607 1.00 40.63 0.274 HD +ATOM 55 HZ2 LYS A 8 -27.225 -38.064 13.001 1.00 40.63 0.274 HD +ATOM 56 HZ3 LYS A 8 -28.702 -38.812 13.044 1.00 40.63 0.274 HD +ATOM 57 N ASP A 9 -35.156 -35.487 10.063 1.00 45.17 -0.346 N +ATOM 58 CA ASP A 9 -36.389 -35.801 9.334 1.00 46.14 0.186 C +ATOM 59 C ASP A 9 -37.325 -34.595 9.108 1.00 44.29 0.241 C +ATOM 60 O ASP A 9 -38.223 -34.708 8.274 1.00 45.04 -0.271 OA +ATOM 61 CB ASP A 9 -37.146 -37.037 9.888 1.00 47.02 0.147 C +ATOM 62 CG ASP A 9 -37.247 -37.171 11.418 1.00 47.57 0.175 C +ATOM 63 OD1 ASP A 9 -37.415 -38.327 11.861 1.00 47.03 -0.648 OA +ATOM 64 OD2 ASP A 9 -37.285 -36.131 12.115 1.00 47.67 -0.648 OA +ATOM 65 H ASP A 9 -35.117 -35.808 11.020 1.00 45.17 0.163 HD +ATOM 66 N THR A 10 -37.080 -33.450 9.775 1.00 42.41 -0.344 N +ATOM 67 CA THR A 10 -37.704 -32.172 9.415 1.00 40.40 0.205 C +ATOM 68 C THR A 10 -37.171 -31.636 8.070 1.00 39.82 0.243 C +ATOM 69 O THR A 10 -37.938 -31.017 7.338 1.00 40.02 -0.271 OA +ATOM 70 CB THR A 10 -37.512 -31.064 10.481 1.00 39.76 0.146 C +ATOM 71 OG1 THR A 10 -37.869 -31.548 11.758 1.00 40.73 -0.393 OA +ATOM 72 CG2 THR A 10 -38.346 -29.791 10.229 1.00 38.69 0.042 C +ATOM 73 H THR A 10 -36.349 -33.412 10.472 1.00 42.41 0.163 HD +ATOM 74 HG1 THR A 10 -38.812 -31.725 11.772 1.00 40.73 0.210 HD +ATOM 75 N TYR A 11 -35.907 -31.953 7.722 1.00 38.22 -0.346 N +ATOM 76 CA TYR A 11 -35.380 -31.746 6.372 1.00 37.38 0.180 C +ATOM 77 C TYR A 11 -36.021 -32.685 5.339 1.00 39.47 0.241 C +ATOM 78 O TYR A 11 -36.361 -32.196 4.268 1.00 40.63 -0.271 OA +ATOM 79 CB TYR A 11 -33.842 -31.818 6.325 1.00 34.49 0.073 C +ATOM 80 CG TYR A 11 -33.163 -30.599 6.907 1.00 31.75 -0.056 A +ATOM 81 CD1 TYR A 11 -32.721 -30.570 8.246 1.00 32.19 0.010 A +ATOM 82 CD2 TYR A 11 -32.986 -29.471 6.087 1.00 30.35 0.010 A +ATOM 83 CE1 TYR A 11 -32.101 -29.411 8.756 1.00 32.01 0.037 A +ATOM 84 CE2 TYR A 11 -32.371 -28.315 6.595 1.00 30.83 0.037 A +ATOM 85 CZ TYR A 11 -31.925 -28.282 7.929 1.00 30.90 0.065 A +ATOM 86 OH TYR A 11 -31.331 -27.156 8.417 1.00 30.70 -0.361 OA +ATOM 87 H TYR A 11 -35.319 -32.471 8.361 1.00 38.22 0.163 HD +ATOM 88 HH TYR A 11 -30.978 -27.269 9.305 1.00 30.70 0.217 HD +ATOM 89 N LEU A 12 -36.239 -33.971 5.676 1.00 39.97 -0.346 N +ATOM 90 CA LEU A 12 -36.919 -34.935 4.794 1.00 40.87 0.177 C +ATOM 91 C LEU A 12 -38.388 -34.585 4.479 1.00 40.23 0.241 C +ATOM 92 O LEU A 12 -38.878 -35.044 3.448 1.00 39.35 -0.271 OA +ATOM 93 CB LEU A 12 -36.882 -36.363 5.394 1.00 41.10 0.038 C +ATOM 94 CG LEU A 12 -35.510 -37.069 5.410 1.00 41.55 -0.020 C +ATOM 95 CD1 LEU A 12 -35.578 -38.368 6.244 1.00 42.29 0.009 C +ATOM 96 CD2 LEU A 12 -34.945 -37.318 3.993 1.00 40.75 0.009 C +ATOM 97 H LEU A 12 -35.945 -34.311 6.580 1.00 39.97 0.163 HD +ATOM 98 N SER A 13 -39.063 -33.819 5.355 1.00 40.81 -0.344 N +ATOM 99 CA SER A 13 -40.510 -33.591 5.292 1.00 41.26 0.200 C +ATOM 100 C SER A 13 -40.930 -32.132 5.035 1.00 40.95 0.243 C +ATOM 101 O SER A 13 -41.989 -31.948 4.435 1.00 43.07 -0.271 OA +ATOM 102 CB SER A 13 -41.164 -34.176 6.561 1.00 41.45 0.199 C +ATOM 103 OG SER A 13 -40.770 -33.497 7.737 1.00 40.93 -0.398 OA +ATOM 104 H SER A 13 -38.593 -33.482 6.183 1.00 40.81 0.163 HD +ATOM 105 HG SER A 13 -39.929 -33.870 8.026 1.00 40.93 0.209 HD +ATOM 106 N HIS A 14 -40.142 -31.133 5.476 1.00 39.37 -0.346 N +ATOM 107 CA HIS A 14 -40.515 -29.713 5.398 1.00 37.25 0.182 C +ATOM 108 C HIS A 14 -39.580 -28.856 4.531 1.00 35.50 0.241 C +ATOM 109 O HIS A 14 -39.992 -27.750 4.178 1.00 37.26 -0.271 OA +ATOM 110 CB HIS A 14 -40.647 -29.097 6.807 1.00 38.91 0.093 C +ATOM 111 CG HIS A 14 -41.825 -29.574 7.617 1.00 40.95 0.030 A +ATOM 112 ND1 HIS A 14 -41.875 -30.816 8.223 1.00 41.41 -0.353 N +ATOM 113 CD2 HIS A 14 -43.015 -28.959 7.940 1.00 40.85 0.143 A +ATOM 114 CE1 HIS A 14 -43.048 -30.902 8.854 1.00 40.88 0.207 A +ATOM 115 NE2 HIS A 14 -43.791 -29.810 8.730 1.00 41.21 -0.254 NA +ATOM 116 H HIS A 14 -39.287 -31.342 5.976 1.00 39.37 0.163 HD +ATOM 117 HD1 HIS A 14 -41.180 -31.548 8.164 1.00 41.41 0.166 HD +ATOM 118 N PHE A 15 -38.369 -29.337 4.182 1.00 32.74 -0.346 N +ATOM 119 CA PHE A 15 -37.486 -28.618 3.253 1.00 29.93 0.180 C +ATOM 120 C PHE A 15 -38.066 -28.762 1.844 1.00 28.48 0.241 C +ATOM 121 O PHE A 15 -38.177 -29.880 1.344 1.00 27.42 -0.271 OA +ATOM 122 CB PHE A 15 -36.041 -29.154 3.330 1.00 30.02 0.073 C +ATOM 123 CG PHE A 15 -34.973 -28.257 2.716 1.00 28.72 -0.056 A +ATOM 124 CD1 PHE A 15 -34.185 -27.432 3.545 1.00 27.37 0.007 A +ATOM 125 CD2 PHE A 15 -34.820 -28.153 1.317 1.00 28.14 0.007 A +ATOM 126 CE1 PHE A 15 -33.200 -26.622 2.995 1.00 27.11 0.001 A +ATOM 127 CE2 PHE A 15 -33.862 -27.301 0.783 1.00 28.59 0.001 A +ATOM 128 CZ PHE A 15 -33.036 -26.561 1.619 1.00 28.76 0.000 A +ATOM 129 H PHE A 15 -38.071 -30.253 4.484 1.00 32.74 0.163 HD +ATOM 130 N ASN A 16 -38.437 -27.625 1.250 1.00 26.88 -0.346 N +ATOM 131 CA ASN A 16 -38.982 -27.559 -0.095 1.00 26.22 0.185 C +ATOM 132 C ASN A 16 -37.831 -27.102 -1.016 1.00 26.06 0.243 C +ATOM 133 O ASN A 16 -37.426 -25.943 -0.900 1.00 26.62 -0.271 OA +ATOM 134 CB ASN A 16 -40.176 -26.583 -0.067 1.00 25.53 0.137 C +ATOM 135 CG ASN A 16 -40.982 -26.607 -1.368 1.00 25.55 0.217 C +ATOM 136 OD1 ASN A 16 -40.473 -26.241 -2.424 1.00 25.74 -0.274 OA +ATOM 137 ND2 ASN A 16 -42.243 -27.036 -1.300 1.00 24.92 -0.370 N +ATOM 138 H ASN A 16 -38.317 -26.744 1.729 1.00 26.88 0.163 HD +ATOM 139 2HD2 ASN A 16 -42.817 -27.047 -2.129 1.00 24.92 0.159 HD +ATOM 140 1HD2 ASN A 16 -42.641 -27.322 -0.417 1.00 24.92 0.159 HD +ATOM 141 N PRO A 17 -37.309 -28.005 -1.886 1.00 25.58 -0.337 N +ATOM 142 CA PRO A 17 -36.218 -27.679 -2.828 1.00 25.10 0.179 C +ATOM 143 C PRO A 17 -36.504 -26.464 -3.724 1.00 25.39 0.241 C +ATOM 144 O PRO A 17 -35.670 -25.570 -3.821 1.00 26.81 -0.271 OA +ATOM 145 CB PRO A 17 -36.060 -28.956 -3.675 1.00 25.12 0.037 C +ATOM 146 CG PRO A 17 -36.645 -30.075 -2.846 1.00 25.25 0.022 C +ATOM 147 CD PRO A 17 -37.742 -29.395 -2.053 1.00 25.87 0.127 C +ATOM 148 N ARG A 18 -37.705 -26.463 -4.322 1.00 26.32 -0.346 N +ATOM 149 CA ARG A 18 -38.215 -25.475 -5.266 1.00 26.99 0.176 C +ATOM 150 C ARG A 18 -38.338 -24.068 -4.661 1.00 26.59 0.241 C +ATOM 151 O ARG A 18 -37.842 -23.129 -5.277 1.00 25.33 -0.271 OA +ATOM 152 CB ARG A 18 -39.558 -25.948 -5.873 1.00 29.69 0.036 C +ATOM 153 CG ARG A 18 -39.593 -27.434 -6.301 1.00 32.97 0.023 C +ATOM 154 CD ARG A 18 -39.905 -28.440 -5.161 1.00 35.85 0.138 C +ATOM 155 NE ARG A 18 -41.260 -29.022 -5.200 1.00 38.58 -0.227 N +ATOM 156 CZ ARG A 18 -42.458 -28.451 -4.958 1.00 39.08 0.665 C +ATOM 157 NH1 ARG A 18 -43.551 -29.220 -5.015 1.00 38.89 -0.235 N +ATOM 158 NH2 ARG A 18 -42.608 -27.152 -4.665 1.00 39.00 -0.235 N +ATOM 159 H ARG A 18 -38.327 -27.233 -4.133 1.00 26.32 0.163 HD +ATOM 160 HE ARG A 18 -41.272 -29.996 -5.463 1.00 38.58 0.177 HD +ATOM 161 HH12 ARG A 18 -44.465 -28.823 -4.844 1.00 38.89 0.174 HD +ATOM 162 HH11 ARG A 18 -43.477 -30.204 -5.229 1.00 38.89 0.174 HD +ATOM 163 HH22 ARG A 18 -43.525 -26.750 -4.531 1.00 39.00 0.174 HD +ATOM 164 HH21 ARG A 18 -41.795 -26.558 -4.573 1.00 39.00 0.174 HD +ATOM 165 N ASP A 19 -38.940 -23.956 -3.458 1.00 27.18 -0.346 N +ATOM 166 CA ASP A 19 -39.026 -22.708 -2.683 1.00 28.40 0.186 C +ATOM 167 C ASP A 19 -37.653 -22.160 -2.298 1.00 26.28 0.241 C +ATOM 168 O ASP A 19 -37.456 -20.954 -2.413 1.00 26.68 -0.271 OA +ATOM 169 CB ASP A 19 -39.851 -22.777 -1.373 1.00 31.15 0.147 C +ATOM 170 CG ASP A 19 -41.377 -22.880 -1.488 1.00 33.56 0.175 C +ATOM 171 OD1 ASP A 19 -41.889 -23.337 -2.534 1.00 33.95 -0.648 OA +ATOM 172 OD2 ASP A 19 -42.016 -22.571 -0.459 1.00 35.26 -0.648 OA +ATOM 173 H ASP A 19 -39.349 -24.774 -3.024 1.00 27.18 0.163 HD +ATOM 174 N TYR A 20 -36.743 -23.036 -1.845 1.00 24.50 -0.346 N +ATOM 175 C TYR A 20 -34.592 -22.012 -2.585 1.00 21.90 0.241 C +ATOM 176 O TYR A 20 -34.012 -20.946 -2.387 1.00 22.37 -0.271 OA +ATOM 177 H TYR A 20 -36.982 -24.016 -1.771 1.00 24.50 0.163 HD +ATOM 178 N LEU A 21 -34.653 -22.624 -3.777 1.00 22.26 -0.346 N +ATOM 179 CA LEU A 21 -34.099 -22.089 -5.019 1.00 21.28 0.177 C +ATOM 180 C LEU A 21 -34.704 -20.731 -5.410 1.00 23.63 0.241 C +ATOM 181 O LEU A 21 -33.965 -19.849 -5.841 1.00 25.02 -0.271 OA +ATOM 182 CB LEU A 21 -34.344 -23.097 -6.155 1.00 20.88 0.038 C +ATOM 183 CG LEU A 21 -33.575 -24.420 -6.023 1.00 21.86 -0.020 C +ATOM 184 CD1 LEU A 21 -34.169 -25.492 -6.956 1.00 20.25 0.009 C +ATOM 185 CD2 LEU A 21 -32.070 -24.222 -6.226 1.00 19.59 0.009 C +ATOM 186 H LEU A 21 -35.160 -23.496 -3.860 1.00 22.26 0.163 HD +ATOM 187 N GLU A 22 -36.027 -20.585 -5.234 1.00 25.45 -0.346 N +ATOM 188 CA GLU A 22 -36.774 -19.374 -5.564 1.00 26.65 0.177 C +ATOM 189 C GLU A 22 -36.402 -18.207 -4.630 1.00 26.15 0.241 C +ATOM 190 O GLU A 22 -36.202 -17.100 -5.116 1.00 25.97 -0.271 OA +ATOM 191 CB GLU A 22 -38.290 -19.677 -5.497 1.00 31.05 0.045 C +ATOM 192 CG GLU A 22 -39.119 -18.958 -6.577 1.00 34.18 0.116 C +ATOM 193 CD GLU A 22 -39.343 -19.860 -7.799 1.00 37.59 0.172 C +ATOM 194 OE1 GLU A 22 -38.487 -19.824 -8.710 1.00 38.64 -0.648 OA +ATOM 195 OE2 GLU A 22 -40.365 -20.582 -7.794 1.00 38.71 -0.648 OA +ATOM 196 H GLU A 22 -36.571 -21.362 -4.883 1.00 25.45 0.163 HD +ATOM 197 N LYS A 23 -36.310 -18.470 -3.316 1.00 24.72 -0.346 N +ATOM 198 CA LYS A 23 -36.062 -17.460 -2.286 1.00 25.37 0.176 C +ATOM 199 C LYS A 23 -34.608 -16.960 -2.222 1.00 24.48 0.241 C +ATOM 200 O LYS A 23 -34.416 -15.802 -1.853 1.00 23.35 -0.271 OA +ATOM 201 CB LYS A 23 -36.565 -17.964 -0.908 1.00 26.38 0.035 C +ATOM 202 CG LYS A 23 -38.042 -17.626 -0.610 1.00 29.54 0.004 C +ATOM 203 CD LYS A 23 -39.078 -18.440 -1.408 1.00 31.29 0.027 C +ATOM 204 CE LYS A 23 -40.459 -17.776 -1.524 1.00 30.91 0.229 C +ATOM 205 NZ LYS A 23 -40.458 -16.668 -2.499 1.00 30.95 -0.079 N +ATOM 206 H LYS A 23 -36.486 -19.412 -2.986 1.00 24.72 0.163 HD +ATOM 207 HZ1 LYS A 23 -40.181 -17.017 -3.405 1.00 30.95 0.274 HD +ATOM 208 HZ2 LYS A 23 -41.386 -16.273 -2.561 1.00 30.95 0.274 HD +ATOM 209 HZ3 LYS A 23 -39.808 -15.955 -2.199 1.00 30.95 0.274 HD +ATOM 210 N TYR A 24 -33.628 -17.811 -2.571 1.00 23.07 -0.346 N +ATOM 211 C TYR A 24 -31.392 -17.422 -3.689 1.00 25.44 0.241 C +ATOM 212 O TYR A 24 -30.348 -16.769 -3.661 1.00 24.74 -0.271 OA +ATOM 213 H TYR A 24 -33.863 -18.754 -2.853 1.00 23.07 0.163 HD +ATOM 214 N TYR A 25 -31.830 -18.083 -4.777 1.00 24.64 -0.346 N +ATOM 215 C TYR A 25 -31.571 -17.930 -7.297 1.00 23.55 0.241 C +ATOM 216 O TYR A 25 -30.959 -18.232 -8.323 1.00 21.07 -0.271 OA +ATOM 217 H TYR A 25 -32.710 -18.579 -4.747 1.00 24.64 0.163 HD +ATOM 218 N LYS A 26 -32.694 -17.189 -7.299 1.00 28.63 -0.346 N +ATOM 219 CA LYS A 26 -33.284 -16.601 -8.511 1.00 29.66 0.176 C +ATOM 220 C LYS A 26 -32.414 -15.515 -9.178 1.00 30.53 0.241 C +ATOM 221 O LYS A 26 -32.584 -15.288 -10.375 1.00 32.17 -0.271 OA +ATOM 222 CB LYS A 26 -34.726 -16.134 -8.230 1.00 30.48 0.035 C +ATOM 223 CG LYS A 26 -34.886 -15.040 -7.157 1.00 32.59 0.004 C +ATOM 224 CD LYS A 26 -36.366 -14.648 -6.967 1.00 33.50 0.027 C +ATOM 225 CE LYS A 26 -36.669 -13.906 -5.652 1.00 33.51 0.229 C +ATOM 226 NZ LYS A 26 -36.064 -12.564 -5.603 1.00 33.05 -0.079 N +ATOM 227 H LYS A 26 -33.157 -16.983 -6.425 1.00 28.63 0.163 HD +ATOM 228 HZ1 LYS A 26 -36.408 -12.008 -6.373 1.00 33.05 0.274 HD +ATOM 229 HZ2 LYS A 26 -36.305 -12.117 -4.730 1.00 33.05 0.274 HD +ATOM 230 HZ3 LYS A 26 -35.060 -12.647 -5.669 1.00 33.05 0.274 HD +ATOM 231 N PHE A 27 -31.484 -14.915 -8.409 1.00 32.55 -0.346 N +ATOM 232 CA PHE A 27 -30.407 -14.015 -8.839 1.00 34.76 0.180 C +ATOM 233 C PHE A 27 -30.931 -12.840 -9.684 1.00 36.17 0.241 C +ATOM 234 O PHE A 27 -30.581 -12.707 -10.858 1.00 35.74 -0.271 OA +ATOM 235 CB PHE A 27 -29.305 -14.840 -9.541 1.00 35.61 0.073 C +ATOM 236 CG PHE A 27 -27.965 -14.140 -9.707 1.00 37.97 -0.056 A +ATOM 237 CD1 PHE A 27 -27.459 -13.820 -10.984 1.00 39.13 0.007 A +ATOM 238 CD2 PHE A 27 -27.211 -13.788 -8.568 1.00 37.87 0.007 A +ATOM 239 CE1 PHE A 27 -26.208 -13.232 -11.106 1.00 38.73 0.001 A +ATOM 240 CE2 PHE A 27 -25.947 -13.241 -8.711 1.00 37.50 0.001 A +ATOM 241 CZ PHE A 27 -25.445 -12.964 -9.975 1.00 37.92 0.000 A +ATOM 242 H PHE A 27 -31.439 -15.187 -7.438 1.00 32.55 0.163 HD +ATOM 243 N GLY A 28 -31.813 -12.043 -9.061 1.00 37.39 -0.351 N +ATOM 244 CA GLY A 28 -32.497 -10.926 -9.702 1.00 38.38 0.225 C +ATOM 245 C GLY A 28 -31.521 -9.785 -10.012 1.00 39.60 0.236 C +ATOM 246 O GLY A 28 -30.519 -9.596 -9.318 1.00 39.67 -0.272 OA +ATOM 247 H GLY A 28 -32.047 -12.232 -8.098 1.00 37.39 0.163 HD +ATOM 248 N SER A 29 -31.869 -8.996 -11.040 1.00 41.13 -0.344 N +ATOM 249 CA SER A 29 -31.175 -7.773 -11.452 1.00 43.02 0.200 C +ATOM 250 C SER A 29 -31.282 -6.617 -10.434 1.00 44.13 0.243 C +ATOM 251 O SER A 29 -30.509 -5.665 -10.533 1.00 45.64 -0.271 OA +ATOM 252 CB SER A 29 -31.682 -7.379 -12.854 1.00 43.66 0.199 C +ATOM 253 OG SER A 29 -33.051 -7.018 -12.843 1.00 45.07 -0.398 OA +ATOM 254 H SER A 29 -32.701 -9.214 -11.571 1.00 41.13 0.163 HD +ATOM 255 HG SER A 29 -33.143 -6.164 -12.412 1.00 45.07 0.209 HD +ATOM 256 N ARG A 30 -32.216 -6.728 -9.475 1.00 45.34 -0.346 N +ATOM 257 CA ARG A 30 -32.336 -5.853 -8.314 1.00 46.11 0.176 C +ATOM 258 C ARG A 30 -31.431 -6.382 -7.197 1.00 46.23 0.241 C +ATOM 259 O ARG A 30 -31.446 -7.582 -6.914 1.00 47.93 -0.271 OA +ATOM 260 CB ARG A 30 -33.816 -5.765 -7.882 1.00 48.35 0.036 C +ATOM 261 CG ARG A 30 -34.753 -5.337 -9.028 1.00 51.06 0.023 C +ATOM 262 CD ARG A 30 -34.515 -3.896 -9.524 1.00 53.93 0.138 C +ATOM 263 NE ARG A 30 -35.053 -3.686 -10.879 1.00 56.19 -0.227 N +ATOM 264 CZ ARG A 30 -34.356 -3.685 -12.034 1.00 56.88 0.665 C +ATOM 265 NH1 ARG A 30 -33.022 -3.840 -12.073 1.00 56.35 -0.235 N +ATOM 266 NH2 ARG A 30 -35.015 -3.523 -13.187 1.00 57.40 -0.235 N +ATOM 267 H ARG A 30 -32.806 -7.548 -9.467 1.00 45.34 0.163 HD +ATOM 268 HE ARG A 30 -36.055 -3.565 -10.930 1.00 56.19 0.177 HD +ATOM 269 HH12 ARG A 30 -32.524 -3.796 -12.951 1.00 56.35 0.174 HD +ATOM 270 HH11 ARG A 30 -32.499 -3.942 -11.215 1.00 56.35 0.174 HD +ATOM 271 HH22 ARG A 30 -34.518 -3.517 -14.066 1.00 57.40 0.174 HD +ATOM 272 HH21 ARG A 30 -36.018 -3.402 -13.192 1.00 57.40 0.174 HD +ATOM 273 N HIS A 31 -30.644 -5.462 -6.615 1.00 42.90 -0.346 N +ATOM 274 CA HIS A 31 -29.562 -5.717 -5.662 1.00 40.63 0.182 C +ATOM 275 C HIS A 31 -30.074 -6.048 -4.248 1.00 38.65 0.241 C +ATOM 276 O HIS A 31 -29.745 -5.351 -3.288 1.00 38.02 -0.271 OA +ATOM 277 CB HIS A 31 -28.578 -4.524 -5.682 1.00 39.83 0.095 C +ATOM 278 CG HIS A 31 -27.857 -4.306 -6.992 1.00 41.25 0.053 A +ATOM 279 ND1 HIS A 31 -28.517 -3.971 -8.181 1.00 41.51 -0.247 NA +ATOM 280 CD2 HIS A 31 -26.503 -4.384 -7.249 1.00 42.00 0.116 A +ATOM 281 CE1 HIS A 31 -27.560 -3.874 -9.092 1.00 41.73 0.207 A +ATOM 282 NE2 HIS A 31 -26.344 -4.103 -8.594 1.00 42.49 -0.359 N +ATOM 283 H HIS A 31 -30.705 -4.506 -6.934 1.00 42.90 0.163 HD +ATOM 284 HE2 HIS A 31 -25.473 -4.067 -9.104 1.00 42.49 0.166 HD +ATOM 285 N SER A 32 -30.853 -7.139 -4.152 1.00 36.01 -0.344 N +ATOM 286 CA SER A 32 -31.280 -7.774 -2.908 1.00 34.44 0.200 C +ATOM 287 C SER A 32 -30.077 -8.351 -2.147 1.00 33.20 0.243 C +ATOM 288 O SER A 32 -29.084 -8.720 -2.773 1.00 32.23 -0.271 OA +ATOM 289 CB SER A 32 -32.334 -8.858 -3.236 1.00 34.75 0.199 C +ATOM 290 OG SER A 32 -31.785 -10.022 -3.830 1.00 34.06 -0.398 OA +ATOM 291 H SER A 32 -31.096 -7.628 -5.003 1.00 36.01 0.163 HD +ATOM 292 HG SER A 32 -31.530 -9.819 -4.734 1.00 34.06 0.209 HD +ATOM 293 N ALA A 33 -30.208 -8.457 -0.818 1.00 32.86 -0.346 N +ATOM 294 CA ALA A 33 -29.211 -9.054 0.073 1.00 31.93 0.172 C +ATOM 295 C ALA A 33 -28.788 -10.484 -0.317 1.00 31.31 0.240 C +ATOM 296 O ALA A 33 -27.611 -10.814 -0.202 1.00 32.63 -0.271 OA +ATOM 297 CB ALA A 33 -29.771 -9.029 1.497 1.00 31.78 0.042 C +ATOM 298 H ALA A 33 -31.048 -8.111 -0.372 1.00 32.86 0.163 HD +ATOM 299 N GLU A 34 -29.750 -11.269 -0.827 1.00 29.96 -0.346 N +ATOM 300 CA GLU A 34 -29.590 -12.635 -1.322 1.00 29.27 0.177 C +ATOM 301 C GLU A 34 -28.746 -12.676 -2.605 1.00 29.28 0.241 C +ATOM 302 O GLU A 34 -27.888 -13.549 -2.725 1.00 30.37 -0.271 OA +ATOM 303 CB GLU A 34 -30.975 -13.288 -1.562 1.00 28.98 0.045 C +ATOM 304 CG GLU A 34 -31.827 -13.555 -0.298 1.00 29.96 0.116 C +ATOM 305 CD GLU A 34 -32.217 -12.301 0.496 1.00 31.34 0.172 C +ATOM 306 OE1 GLU A 34 -32.907 -11.429 -0.080 1.00 30.22 -0.648 OA +ATOM 307 OE2 GLU A 34 -31.777 -12.203 1.661 1.00 31.12 -0.648 OA +ATOM 308 H GLU A 34 -30.693 -10.906 -0.874 1.00 29.96 0.163 HD +ATOM 309 N SER A 35 -28.979 -11.709 -3.513 1.00 29.61 -0.344 N +ATOM 310 CA SER A 35 -28.197 -11.514 -4.731 1.00 30.90 0.200 C +ATOM 311 C SER A 35 -26.767 -11.027 -4.439 1.00 30.40 0.243 C +ATOM 312 O SER A 35 -25.845 -11.545 -5.060 1.00 31.63 -0.271 OA +ATOM 313 CB SER A 35 -28.924 -10.555 -5.698 1.00 31.61 0.199 C +ATOM 314 OG SER A 35 -29.994 -11.204 -6.353 1.00 32.79 -0.398 OA +ATOM 315 H SER A 35 -29.709 -11.031 -3.337 1.00 29.61 0.163 HD +ATOM 316 HG SER A 35 -30.305 -10.634 -7.063 1.00 32.79 0.209 HD +ATOM 317 N GLN A 36 -26.595 -10.082 -3.494 1.00 29.20 -0.346 N +ATOM 318 CA GLN A 36 -25.290 -9.569 -3.054 1.00 27.99 0.177 C +ATOM 319 C GLN A 36 -24.398 -10.649 -2.420 1.00 26.12 0.241 C +ATOM 320 O GLN A 36 -23.207 -10.697 -2.731 1.00 26.61 -0.271 OA +ATOM 321 CB GLN A 36 -25.465 -8.386 -2.071 1.00 29.26 0.044 C +ATOM 322 CG GLN A 36 -26.081 -7.083 -2.626 1.00 31.32 0.105 C +ATOM 323 CD GLN A 36 -25.406 -6.546 -3.888 1.00 33.53 0.215 C +ATOM 324 OE1 GLN A 36 -25.691 -7.004 -4.993 1.00 35.79 -0.274 OA +ATOM 325 NE2 GLN A 36 -24.521 -5.561 -3.731 1.00 33.60 -0.370 N +ATOM 326 H GLN A 36 -27.407 -9.693 -3.028 1.00 29.20 0.163 HD +ATOM 327 2HE2 GLN A 36 -24.049 -5.168 -4.532 1.00 33.60 0.159 HD +ATOM 328 1HE2 GLN A 36 -24.314 -5.201 -2.810 1.00 33.60 0.159 HD +ATOM 329 N ILE A 37 -24.996 -11.511 -1.580 1.00 23.99 -0.346 N +ATOM 330 CA ILE A 37 -24.324 -12.661 -0.978 1.00 24.67 0.180 C +ATOM 331 C ILE A 37 -23.957 -13.726 -2.020 1.00 25.14 0.241 C +ATOM 332 O ILE A 37 -22.821 -14.189 -1.994 1.00 25.78 -0.271 OA +ATOM 333 CB ILE A 37 -25.153 -13.301 0.173 1.00 25.71 0.013 C +ATOM 334 CG1 ILE A 37 -25.180 -12.329 1.368 1.00 26.11 0.002 C +ATOM 335 CG2 ILE A 37 -24.663 -14.700 0.623 1.00 25.40 0.012 C +ATOM 336 CD1 ILE A 37 -26.253 -12.641 2.409 1.00 27.03 0.005 C +ATOM 337 H ILE A 37 -25.975 -11.395 -1.354 1.00 23.99 0.163 HD +ATOM 338 N LEU A 38 -24.888 -14.054 -2.936 1.00 24.71 -0.346 N +ATOM 339 CA LEU A 38 -24.656 -15.008 -4.023 1.00 25.11 0.177 C +ATOM 340 C LEU A 38 -23.536 -14.563 -4.981 1.00 25.85 0.241 C +ATOM 341 O LEU A 38 -22.700 -15.398 -5.319 1.00 27.37 -0.271 OA +ATOM 342 CB LEU A 38 -25.982 -15.332 -4.748 1.00 23.74 0.038 C +ATOM 343 CG LEU A 38 -25.876 -16.295 -5.957 1.00 22.25 -0.020 C +ATOM 344 CD1 LEU A 38 -25.193 -17.637 -5.610 1.00 22.56 0.009 C +ATOM 345 CD2 LEU A 38 -27.254 -16.498 -6.614 1.00 21.36 0.009 C +ATOM 346 H LEU A 38 -25.806 -13.632 -2.897 1.00 24.71 0.163 HD +ATOM 347 N LYS A 39 -23.486 -13.262 -5.333 1.00 25.64 -0.346 N +ATOM 348 CA LYS A 39 -22.367 -12.654 -6.063 1.00 25.85 0.176 C +ATOM 349 C LYS A 39 -21.022 -12.841 -5.346 1.00 26.36 0.241 C +ATOM 350 O LYS A 39 -20.034 -13.119 -6.019 1.00 26.97 -0.271 OA +ATOM 351 CB LYS A 39 -22.592 -11.144 -6.302 1.00 25.75 0.035 C +ATOM 352 CG LYS A 39 -23.614 -10.790 -7.390 1.00 27.27 0.004 C +ATOM 353 CD LYS A 39 -23.642 -9.278 -7.675 1.00 29.16 0.027 C +ATOM 354 CE LYS A 39 -24.887 -8.798 -8.439 1.00 29.45 0.229 C +ATOM 355 NZ LYS A 39 -26.076 -8.718 -7.572 1.00 29.26 -0.079 N +ATOM 356 H LYS A 39 -24.217 -12.634 -5.026 1.00 25.64 0.163 HD +ATOM 357 HZ1 LYS A 39 -25.896 -8.087 -6.801 1.00 29.26 0.274 HD +ATOM 358 HZ2 LYS A 39 -26.863 -8.378 -8.107 1.00 29.26 0.274 HD +ATOM 359 HZ3 LYS A 39 -26.285 -9.637 -7.207 1.00 29.26 0.274 HD +ATOM 360 N HIS A 40 -21.007 -12.687 -4.010 1.00 26.87 -0.346 N +ATOM 361 CA HIS A 40 -19.797 -12.820 -3.206 1.00 25.61 0.182 C +ATOM 362 C HIS A 40 -19.306 -14.261 -3.037 1.00 23.38 0.241 C +ATOM 363 O HIS A 40 -18.099 -14.476 -3.150 1.00 24.57 -0.271 OA +ATOM 364 CB HIS A 40 -19.937 -12.098 -1.859 1.00 27.87 0.095 C +ATOM 365 CG HIS A 40 -18.571 -11.854 -1.282 1.00 31.03 0.053 A +ATOM 366 ND1 HIS A 40 -17.748 -10.819 -1.739 1.00 32.32 -0.247 NA +ATOM 367 CD2 HIS A 40 -17.873 -12.627 -0.383 1.00 31.46 0.116 A +ATOM 368 CE1 HIS A 40 -16.589 -11.021 -1.127 1.00 33.08 0.207 A +ATOM 369 NE2 HIS A 40 -16.605 -12.086 -0.328 1.00 32.54 -0.359 N +ATOM 370 H HIS A 40 -21.861 -12.469 -3.513 1.00 26.87 0.163 HD +ATOM 371 HE2 HIS A 40 -15.833 -12.419 0.240 1.00 32.54 0.166 HD +ATOM 372 N LEU A 41 -20.229 -15.216 -2.830 1.00 20.65 -0.346 N +ATOM 373 CA LEU A 41 -19.923 -16.647 -2.830 1.00 18.79 0.177 C +ATOM 374 C LEU A 41 -19.289 -17.068 -4.170 1.00 18.95 0.241 C +ATOM 375 O LEU A 41 -18.257 -17.730 -4.144 1.00 18.88 -0.271 OA +ATOM 376 CB LEU A 41 -21.183 -17.487 -2.510 1.00 17.66 0.038 C +ATOM 377 CG LEU A 41 -21.773 -17.317 -1.086 1.00 15.81 -0.020 C +ATOM 378 CD1 LEU A 41 -23.053 -18.161 -0.917 1.00 14.70 0.009 C +ATOM 379 CD2 LEU A 41 -20.765 -17.595 0.043 1.00 13.96 0.009 C +ATOM 380 H LEU A 41 -21.203 -14.961 -2.724 1.00 20.65 0.163 HD +ATOM 381 N LEU A 42 -19.857 -16.602 -5.299 1.00 18.88 -0.346 N +ATOM 382 CA LEU A 42 -19.340 -16.818 -6.655 1.00 18.48 0.177 C +ATOM 383 C LEU A 42 -17.941 -16.225 -6.902 1.00 19.49 0.241 C +ATOM 384 O LEU A 42 -17.129 -16.908 -7.526 1.00 19.37 -0.271 OA +ATOM 385 CB LEU A 42 -20.347 -16.287 -7.699 1.00 19.12 0.038 C +ATOM 386 CG LEU A 42 -21.615 -17.154 -7.851 1.00 20.44 -0.020 C +ATOM 387 CD1 LEU A 42 -22.680 -16.434 -8.700 1.00 21.81 0.009 C +ATOM 388 CD2 LEU A 42 -21.308 -18.568 -8.380 1.00 20.92 0.009 C +ATOM 389 H LEU A 42 -20.700 -16.045 -5.233 1.00 18.88 0.163 HD +ATOM 390 N LYS A 43 -17.662 -15.008 -6.391 1.00 20.49 -0.346 N +ATOM 391 CA LYS A 43 -16.330 -14.389 -6.435 1.00 21.26 0.176 C +ATOM 392 C LYS A 43 -15.268 -15.215 -5.686 1.00 21.63 0.241 C +ATOM 393 O LYS A 43 -14.180 -15.404 -6.229 1.00 22.22 -0.271 OA +ATOM 394 CB LYS A 43 -16.357 -12.940 -5.894 1.00 22.54 0.035 C +ATOM 395 CG LYS A 43 -16.987 -11.897 -6.836 1.00 22.73 0.004 C +ATOM 396 CD LYS A 43 -16.768 -10.445 -6.354 1.00 24.19 0.027 C +ATOM 397 CE LYS A 43 -18.041 -9.585 -6.228 1.00 23.86 0.229 C +ATOM 398 NZ LYS A 43 -18.806 -9.879 -5.003 1.00 26.14 -0.079 N +ATOM 399 H LYS A 43 -18.382 -14.497 -5.898 1.00 20.49 0.163 HD +ATOM 400 HZ1 LYS A 43 -19.121 -10.838 -5.027 1.00 26.14 0.274 HD +ATOM 401 HZ2 LYS A 43 -18.218 -9.744 -4.191 1.00 26.14 0.274 HD +ATOM 402 HZ3 LYS A 43 -19.605 -9.263 -4.943 1.00 26.14 0.274 HD +ATOM 403 N ASN A 44 -15.614 -15.714 -4.484 1.00 21.06 -0.346 N +ATOM 404 CA ASN A 44 -14.757 -16.581 -3.666 1.00 22.72 0.185 C +ATOM 405 C ASN A 44 -14.500 -17.941 -4.322 1.00 22.48 0.241 C +ATOM 406 O ASN A 44 -13.348 -18.355 -4.363 1.00 22.60 -0.271 OA +ATOM 407 CB ASN A 44 -15.355 -16.806 -2.258 1.00 24.57 0.137 C +ATOM 408 CG ASN A 44 -15.474 -15.559 -1.384 1.00 26.69 0.217 C +ATOM 409 OD1 ASN A 44 -16.451 -15.423 -0.655 1.00 29.22 -0.274 OA +ATOM 410 ND2 ASN A 44 -14.478 -14.670 -1.414 1.00 27.13 -0.370 N +ATOM 411 H ASN A 44 -16.530 -15.508 -4.105 1.00 21.06 0.163 HD +ATOM 412 2HD2 ASN A 44 -14.501 -13.877 -0.785 1.00 27.13 0.159 HD +ATOM 413 1HD2 ASN A 44 -13.675 -14.807 -2.009 1.00 27.13 0.159 HD +ATOM 414 N LEU A 45 -15.552 -18.596 -4.841 1.00 22.15 -0.346 N +ATOM 415 CA LEU A 45 -15.480 -19.881 -5.546 1.00 21.35 0.177 C +ATOM 416 C LEU A 45 -14.591 -19.812 -6.795 1.00 22.47 0.241 C +ATOM 417 O LEU A 45 -13.786 -20.717 -7.007 1.00 23.41 -0.271 OA +ATOM 418 CB LEU A 45 -16.905 -20.340 -5.917 1.00 18.89 0.038 C +ATOM 419 CG LEU A 45 -17.726 -20.797 -4.695 1.00 17.87 -0.020 C +ATOM 420 CD1 LEU A 45 -19.236 -20.716 -4.984 1.00 17.02 0.009 C +ATOM 421 CD2 LEU A 45 -17.302 -22.199 -4.216 1.00 15.23 0.009 C +ATOM 422 H LEU A 45 -16.477 -18.194 -4.749 1.00 22.15 0.163 HD +ATOM 423 N PHE A 46 -14.706 -18.710 -7.552 1.00 21.51 -0.346 N +ATOM 424 CA PHE A 46 -13.816 -18.386 -8.660 1.00 21.70 0.180 C +ATOM 425 C PHE A 46 -12.355 -18.165 -8.223 1.00 22.60 0.241 C +ATOM 426 O PHE A 46 -11.455 -18.723 -8.846 1.00 21.46 -0.271 OA +ATOM 427 CB PHE A 46 -14.405 -17.219 -9.483 1.00 20.63 0.073 C +ATOM 428 CG PHE A 46 -13.470 -16.684 -10.549 1.00 22.18 -0.056 A +ATOM 429 CD1 PHE A 46 -13.132 -17.509 -11.637 1.00 22.07 0.007 A +ATOM 430 CD2 PHE A 46 -12.787 -15.462 -10.368 1.00 22.72 0.007 A +ATOM 431 CE1 PHE A 46 -12.129 -17.120 -12.511 1.00 21.63 0.001 A +ATOM 432 CE2 PHE A 46 -11.818 -15.073 -11.283 1.00 20.95 0.001 A +ATOM 433 CZ PHE A 46 -11.489 -15.901 -12.348 1.00 21.41 0.000 A +ATOM 434 H PHE A 46 -15.408 -18.018 -7.325 1.00 21.51 0.163 HD +ATOM 435 N LYS A 47 -12.150 -17.393 -7.142 1.00 24.79 -0.346 N +ATOM 436 CA LYS A 47 -10.834 -17.120 -6.567 1.00 25.65 0.176 C +ATOM 437 C LYS A 47 -10.114 -18.397 -6.080 1.00 26.07 0.241 C +ATOM 438 O LYS A 47 -8.918 -18.536 -6.318 1.00 25.86 -0.271 OA +ATOM 439 CB LYS A 47 -10.959 -16.054 -5.460 1.00 26.15 0.035 C +ATOM 440 CG LYS A 47 -9.607 -15.581 -4.902 1.00 27.48 0.004 C +ATOM 441 CD LYS A 47 -9.754 -14.536 -3.784 1.00 29.38 0.027 C +ATOM 442 CE LYS A 47 -8.412 -13.949 -3.310 1.00 30.75 0.229 C +ATOM 443 NZ LYS A 47 -7.510 -14.971 -2.740 1.00 31.60 -0.079 N +ATOM 444 H LYS A 47 -12.939 -16.961 -6.679 1.00 24.79 0.163 HD +ATOM 445 HZ1 LYS A 47 -7.306 -15.674 -3.438 1.00 31.60 0.274 HD +ATOM 446 HZ2 LYS A 47 -6.648 -14.539 -2.442 1.00 31.60 0.274 HD +ATOM 447 HZ3 LYS A 47 -7.954 -15.415 -1.948 1.00 31.60 0.274 HD +ATOM 448 N ILE A 48 -10.865 -19.312 -5.449 1.00 26.23 -0.346 N +ATOM 449 CA ILE A 48 -10.394 -20.601 -4.943 1.00 26.75 0.180 C +ATOM 450 C ILE A 48 -10.035 -21.568 -6.084 1.00 28.38 0.241 C +ATOM 451 O ILE A 48 -8.903 -22.046 -6.137 1.00 28.56 -0.271 OA +ATOM 452 CB ILE A 48 -11.460 -21.264 -4.009 1.00 26.63 0.013 C +ATOM 453 CG1 ILE A 48 -11.622 -20.439 -2.719 1.00 26.97 0.002 C +ATOM 454 CG2 ILE A 48 -11.190 -22.737 -3.623 1.00 24.98 0.012 C +ATOM 455 CD1 ILE A 48 -12.909 -20.708 -1.925 1.00 27.11 0.005 C +ATOM 456 H ILE A 48 -11.842 -19.108 -5.284 1.00 26.23 0.163 HD +ATOM 457 N PHE A 49 -11.016 -21.855 -6.953 1.00 29.91 -0.346 N +ATOM 458 CA PHE A 49 -10.924 -22.941 -7.924 1.00 29.99 0.180 C +ATOM 459 C PHE A 49 -10.273 -22.566 -9.263 1.00 30.51 0.241 C +ATOM 460 O PHE A 49 -9.896 -23.488 -9.977 1.00 32.15 -0.271 OA +ATOM 461 CB PHE A 49 -12.315 -23.586 -8.115 1.00 29.83 0.073 C +ATOM 462 CG PHE A 49 -12.835 -24.334 -6.895 1.00 29.45 -0.056 A +ATOM 463 CD1 PHE A 49 -12.140 -25.465 -6.424 1.00 28.85 0.007 A +ATOM 464 CD2 PHE A 49 -13.976 -23.896 -6.188 1.00 27.49 0.007 A +ATOM 465 CE1 PHE A 49 -12.585 -26.143 -5.296 1.00 28.73 0.001 A +ATOM 466 CE2 PHE A 49 -14.394 -24.580 -5.052 1.00 26.49 0.001 A +ATOM 467 CZ PHE A 49 -13.706 -25.700 -4.611 1.00 27.49 0.000 A +ATOM 468 H PHE A 49 -11.919 -21.407 -6.866 1.00 29.91 0.163 HD +ATOM 469 N CYS A 50 -10.138 -21.272 -9.603 1.00 30.82 -0.345 N +ATOM 470 CA CYS A 50 -9.627 -20.843 -10.916 1.00 32.57 0.185 C +ATOM 471 C CYS A 50 -8.385 -19.936 -10.820 1.00 34.07 0.241 C +ATOM 472 O CYS A 50 -7.688 -19.810 -11.827 1.00 35.28 -0.271 OA +ATOM 473 CB CYS A 50 -10.716 -20.146 -11.755 1.00 32.87 0.105 C +ATOM 474 SG CYS A 50 -12.125 -21.251 -12.075 1.00 34.19 -0.180 SA +ATOM 475 H CYS A 50 -10.485 -20.545 -8.991 1.00 30.82 0.163 HD +ATOM 476 HG CYS A 50 -12.824 -20.394 -12.825 1.00 34.19 0.101 HD +ATOM 477 N LEU A 51 -8.120 -19.325 -9.651 1.00 34.77 -0.346 N +ATOM 478 CA LEU A 51 -6.990 -18.411 -9.430 1.00 35.00 0.177 C +ATOM 479 C LEU A 51 -5.940 -19.037 -8.499 1.00 37.16 0.241 C +ATOM 480 O LEU A 51 -4.750 -18.924 -8.796 1.00 38.48 -0.271 OA +ATOM 481 CB LEU A 51 -7.517 -17.066 -8.872 1.00 33.77 0.038 C +ATOM 482 CG LEU A 51 -7.540 -15.896 -9.877 1.00 33.84 -0.020 C +ATOM 483 CD1 LEU A 51 -8.261 -16.241 -11.194 1.00 33.13 0.009 C +ATOM 484 CD2 LEU A 51 -8.137 -14.633 -9.221 1.00 33.94 0.009 C +ATOM 485 H LEU A 51 -8.732 -19.475 -8.862 1.00 34.77 0.163 HD +ATOM 486 N ASP A 52 -6.385 -19.694 -7.412 1.00 39.08 -0.346 N +ATOM 487 CA ASP A 52 -5.522 -20.419 -6.470 1.00 40.79 0.186 C +ATOM 488 C ASP A 52 -5.233 -21.851 -6.972 1.00 43.02 0.241 C +ATOM 489 O ASP A 52 -5.748 -22.273 -8.009 1.00 41.97 -0.271 OA +ATOM 490 CB ASP A 52 -6.054 -20.422 -5.003 1.00 39.79 0.147 C +ATOM 491 CG ASP A 52 -6.409 -19.063 -4.362 1.00 41.52 0.175 C +ATOM 492 OD1 ASP A 52 -7.036 -19.110 -3.279 1.00 42.34 -0.648 OA +ATOM 493 OD2 ASP A 52 -5.959 -18.007 -4.864 1.00 41.40 -0.648 OA +ATOM 494 H ASP A 52 -7.375 -19.712 -7.208 1.00 39.08 0.163 HD +ATOM 495 N GLY A 53 -4.383 -22.569 -6.221 1.00 45.20 -0.351 N +ATOM 496 CA GLY A 53 -3.875 -23.899 -6.558 1.00 47.49 0.225 C +ATOM 497 C GLY A 53 -4.785 -25.040 -6.074 1.00 48.49 0.236 C +ATOM 498 O GLY A 53 -4.260 -26.101 -5.736 1.00 49.72 -0.272 OA +ATOM 499 H GLY A 53 -4.017 -22.153 -5.377 1.00 45.20 0.163 HD +ATOM 500 N VAL A 54 -6.115 -24.844 -6.017 1.00 46.50 -0.346 N +ATOM 501 CA VAL A 54 -7.071 -25.865 -5.580 1.00 45.23 0.180 C +ATOM 502 C VAL A 54 -7.593 -26.648 -6.804 1.00 45.24 0.241 C +ATOM 503 O VAL A 54 -8.589 -26.266 -7.421 1.00 44.94 -0.271 OA +ATOM 504 CB VAL A 54 -8.244 -25.255 -4.761 1.00 44.67 0.009 C +ATOM 505 CG1 VAL A 54 -9.241 -26.313 -4.246 1.00 44.78 0.012 C +ATOM 506 CG2 VAL A 54 -7.704 -24.444 -3.568 1.00 44.08 0.012 C +ATOM 507 H VAL A 54 -6.505 -23.960 -6.313 1.00 46.50 0.163 HD +ATOM 508 N LYS A 55 -6.861 -27.725 -7.127 1.00 44.43 -0.346 N +ATOM 509 CA LYS A 55 -7.144 -28.685 -8.195 1.00 44.20 0.176 C +ATOM 510 C LYS A 55 -7.199 -30.108 -7.609 1.00 42.44 0.240 C +ATOM 511 O LYS A 55 -7.001 -30.289 -6.405 1.00 43.91 -0.271 OA +ATOM 512 CB LYS A 55 -6.036 -28.595 -9.271 1.00 45.83 0.035 C +ATOM 513 CG LYS A 55 -5.950 -27.238 -9.985 1.00 47.75 0.004 C +ATOM 514 CD LYS A 55 -5.018 -27.288 -11.204 1.00 49.31 0.027 C +ATOM 515 CE LYS A 55 -4.987 -25.960 -11.975 1.00 50.41 0.229 C +ATOM 516 NZ LYS A 55 -4.164 -26.057 -13.194 1.00 49.83 -0.079 N +ATOM 517 H LYS A 55 -6.055 -27.946 -6.560 1.00 44.43 0.163 HD +ATOM 518 HZ1 LYS A 55 -4.544 -26.771 -13.800 1.00 49.83 0.274 HD +ATOM 519 HZ2 LYS A 55 -4.173 -25.169 -13.676 1.00 49.83 0.274 HD +ATOM 520 HZ3 LYS A 55 -3.215 -26.296 -12.945 1.00 49.83 0.274 HD +ATOM 521 N GLY A 56 -7.453 -31.099 -8.477 1.00 39.53 -0.351 N +ATOM 522 CA GLY A 56 -7.402 -32.507 -8.102 1.00 37.09 0.225 C +ATOM 523 C GLY A 56 -8.216 -33.356 -9.078 1.00 35.84 0.236 C +ATOM 524 O GLY A 56 -8.743 -32.868 -10.077 1.00 35.90 -0.272 OA +ATOM 525 H GLY A 56 -7.668 -30.890 -9.443 1.00 39.53 0.163 HD +ATOM 526 N ASP A 57 -8.309 -34.655 -8.759 1.00 36.07 -0.346 N +ATOM 527 CA ASP A 57 -9.163 -35.629 -9.437 1.00 35.45 0.186 C +ATOM 528 C ASP A 57 -10.595 -35.585 -8.894 1.00 33.81 0.241 C +ATOM 529 O ASP A 57 -11.516 -35.449 -9.696 1.00 33.69 -0.271 OA +ATOM 530 CB ASP A 57 -8.597 -37.070 -9.358 1.00 36.52 0.147 C +ATOM 531 CG ASP A 57 -7.291 -37.287 -10.138 1.00 39.76 0.175 C +ATOM 532 OD1 ASP A 57 -7.216 -36.807 -11.293 1.00 40.37 -0.648 OA +ATOM 533 OD2 ASP A 57 -6.431 -38.040 -9.630 1.00 40.54 -0.648 OA +ATOM 534 H ASP A 57 -7.845 -34.993 -7.926 1.00 36.07 0.163 HD +ATOM 535 N LEU A 58 -10.754 -35.695 -7.564 1.00 31.30 -0.346 N +ATOM 536 CA LEU A 58 -12.052 -35.869 -6.915 1.00 28.68 0.177 C +ATOM 537 C LEU A 58 -12.365 -34.717 -5.952 1.00 29.54 0.241 C +ATOM 538 O LEU A 58 -11.539 -34.392 -5.098 1.00 30.04 -0.271 OA +ATOM 539 CB LEU A 58 -12.070 -37.242 -6.208 1.00 25.39 0.038 C +ATOM 540 CG LEU A 58 -13.370 -37.596 -5.448 1.00 24.44 -0.020 C +ATOM 541 CD1 LEU A 58 -14.630 -37.567 -6.337 1.00 24.24 0.009 C +ATOM 542 CD2 LEU A 58 -13.227 -38.958 -4.753 1.00 24.16 0.009 C +ATOM 543 H LEU A 58 -9.940 -35.762 -6.966 1.00 31.30 0.163 HD +ATOM 544 N LEU A 59 -13.595 -34.190 -6.071 1.00 28.85 -0.346 N +ATOM 545 CA LEU A 59 -14.204 -33.263 -5.124 1.00 27.53 0.177 C +ATOM 546 C LEU A 59 -15.557 -33.826 -4.663 1.00 26.21 0.241 C +ATOM 547 O LEU A 59 -16.427 -34.049 -5.501 1.00 24.59 -0.271 OA +ATOM 548 CB LEU A 59 -14.263 -31.837 -5.732 1.00 27.35 0.038 C +ATOM 549 CG LEU A 59 -15.131 -30.787 -4.980 1.00 27.29 -0.020 C +ATOM 550 CD1 LEU A 59 -14.519 -29.369 -5.030 1.00 26.86 0.009 C +ATOM 551 CD2 LEU A 59 -16.598 -30.785 -5.467 1.00 27.54 0.009 C +ATOM 552 H LEU A 59 -14.199 -34.512 -6.816 1.00 28.85 0.163 HD +ATOM 553 N ILE A 60 -15.727 -34.010 -3.343 1.00 24.43 -0.346 N +ATOM 554 CA ILE A 60 -17.029 -34.292 -2.734 1.00 25.13 0.180 C +ATOM 555 C ILE A 60 -17.615 -32.947 -2.280 1.00 25.04 0.241 C +ATOM 556 O ILE A 60 -16.991 -32.262 -1.471 1.00 24.87 -0.271 OA +ATOM 557 CB ILE A 60 -16.977 -35.272 -1.509 1.00 25.11 0.013 C +ATOM 558 CG1 ILE A 60 -16.737 -36.745 -1.907 1.00 25.31 0.002 C +ATOM 559 CG2 ILE A 60 -18.267 -35.277 -0.656 1.00 24.57 0.012 C +ATOM 560 CD1 ILE A 60 -15.439 -37.024 -2.657 1.00 24.63 0.005 C +ATOM 561 H ILE A 60 -14.971 -33.794 -2.706 1.00 24.43 0.163 HD +ATOM 562 N ASP A 61 -18.812 -32.615 -2.781 1.00 25.40 -0.345 N +ATOM 563 CA ASP A 61 -19.593 -31.481 -2.304 1.00 26.21 0.186 C +ATOM 564 C ASP A 61 -20.588 -32.014 -1.264 1.00 26.11 0.241 C +ATOM 565 O ASP A 61 -21.438 -32.843 -1.589 1.00 27.04 -0.271 OA +ATOM 566 CB ASP A 61 -20.277 -30.734 -3.466 1.00 27.22 0.147 C +ATOM 567 CG ASP A 61 -21.090 -29.481 -3.097 1.00 28.43 0.175 C +ATOM 568 OD1 ASP A 61 -20.778 -28.812 -2.086 1.00 29.04 -0.648 OA +ATOM 569 OD2 ASP A 61 -21.964 -29.146 -3.923 1.00 29.35 -0.648 OA +ATOM 570 H ASP A 61 -19.278 -33.241 -3.425 1.00 25.40 0.163 HD +ATOM 571 N ILE A 62 -20.421 -31.541 -0.026 1.00 26.43 -0.346 N +ATOM 572 CA ILE A 62 -21.188 -31.931 1.145 1.00 27.15 0.180 C +ATOM 573 C ILE A 62 -22.337 -30.954 1.364 1.00 27.42 0.241 C +ATOM 574 O ILE A 62 -22.120 -29.741 1.391 1.00 29.56 -0.271 OA +ATOM 575 CB ILE A 62 -20.305 -31.916 2.419 1.00 27.15 0.013 C +ATOM 576 CG1 ILE A 62 -19.178 -32.963 2.325 1.00 27.97 0.002 C +ATOM 577 CG2 ILE A 62 -21.075 -32.014 3.759 1.00 27.50 0.012 C +ATOM 578 CD1 ILE A 62 -19.640 -34.431 2.362 1.00 29.57 0.005 C +ATOM 579 H ILE A 62 -19.697 -30.851 0.138 1.00 26.43 0.163 HD +ATOM 580 N GLY A 63 -23.529 -31.527 1.583 1.00 26.15 -0.351 N +ATOM 581 CA GLY A 63 -24.734 -30.773 1.880 1.00 24.73 0.225 C +ATOM 582 C GLY A 63 -25.150 -29.886 0.705 1.00 25.14 0.236 C +ATOM 583 O GLY A 63 -25.641 -28.788 0.948 1.00 25.31 -0.272 OA +ATOM 584 H GLY A 63 -23.615 -32.532 1.538 1.00 26.15 0.163 HD +ATOM 585 N SER A 64 -24.925 -30.362 -0.535 1.00 24.89 -0.344 N +ATOM 586 CA SER A 64 -25.165 -29.727 -1.834 1.00 24.60 0.200 C +ATOM 587 C SER A 64 -26.542 -29.073 -1.985 1.00 24.39 0.242 C +ATOM 588 O SER A 64 -26.665 -28.121 -2.753 1.00 23.02 -0.271 OA +ATOM 589 CB SER A 64 -25.045 -30.794 -2.942 1.00 25.35 0.199 C +ATOM 590 OG SER A 64 -23.744 -31.328 -3.009 1.00 28.97 -0.398 OA +ATOM 591 H SER A 64 -24.533 -31.293 -0.608 1.00 24.89 0.163 HD +ATOM 592 HG SER A 64 -23.153 -30.641 -3.338 1.00 28.97 0.209 HD +ATOM 593 N GLY A 65 -27.544 -29.609 -1.267 1.00 23.92 -0.350 N +ATOM 594 CA GLY A 65 -28.938 -29.201 -1.320 1.00 22.62 0.225 C +ATOM 595 C GLY A 65 -29.480 -29.373 -2.738 1.00 22.63 0.238 C +ATOM 596 O GLY A 65 -29.090 -30.317 -3.424 1.00 23.07 -0.272 OA +ATOM 597 H GLY A 65 -27.333 -30.375 -0.640 1.00 23.92 0.163 HD +ATOM 598 N PRO A 66 -30.392 -28.490 -3.175 1.00 21.98 -0.337 N +ATOM 599 CA PRO A 66 -30.869 -28.476 -4.558 1.00 21.69 0.179 C +ATOM 600 C PRO A 66 -30.032 -27.561 -5.479 1.00 21.55 0.241 C +ATOM 601 O PRO A 66 -30.522 -27.234 -6.560 1.00 21.66 -0.271 OA +ATOM 602 CB PRO A 66 -32.303 -27.979 -4.360 1.00 22.44 0.037 C +ATOM 603 CG PRO A 66 -32.190 -26.948 -3.250 1.00 22.54 0.022 C +ATOM 604 CD PRO A 66 -31.088 -27.499 -2.351 1.00 22.07 0.127 C +ATOM 605 N THR A 67 -28.818 -27.151 -5.055 1.00 20.93 -0.344 N +ATOM 606 CA THR A 67 -28.018 -26.129 -5.735 1.00 20.88 0.205 C +ATOM 607 C THR A 67 -26.714 -26.658 -6.354 1.00 21.73 0.243 C +ATOM 608 O THR A 67 -26.131 -27.626 -5.865 1.00 20.72 -0.271 OA +ATOM 609 CB THR A 67 -27.657 -24.951 -4.790 1.00 20.89 0.146 C +ATOM 610 OG1 THR A 67 -26.622 -25.229 -3.872 1.00 21.26 -0.393 OA +ATOM 611 CG2 THR A 67 -28.840 -24.329 -4.046 1.00 20.93 0.042 C +ATOM 612 H THR A 67 -28.445 -27.485 -4.177 1.00 20.93 0.163 HD +ATOM 613 HG1 THR A 67 -25.782 -25.246 -4.344 1.00 21.26 0.210 HD +ATOM 614 N ILE A 68 -26.294 -25.959 -7.423 1.00 23.03 -0.346 N +ATOM 615 CA ILE A 68 -25.125 -26.264 -8.249 1.00 20.97 0.180 C +ATOM 616 C ILE A 68 -24.186 -25.056 -8.468 1.00 18.25 0.241 C +ATOM 617 O ILE A 68 -23.149 -25.249 -9.105 1.00 18.38 -0.271 OA +ATOM 618 CB ILE A 68 -25.557 -26.757 -9.662 1.00 20.47 0.013 C +ATOM 619 CG1 ILE A 68 -26.432 -25.745 -10.450 1.00 21.11 0.002 C +ATOM 620 CG2 ILE A 68 -26.226 -28.136 -9.621 1.00 19.84 0.012 C +ATOM 621 CD1 ILE A 68 -25.867 -25.382 -11.825 1.00 20.09 0.005 C +ATOM 622 H ILE A 68 -26.856 -25.186 -7.747 1.00 23.03 0.163 HD +ATOM 623 N TYR A 69 -24.523 -23.850 -7.960 1.00 15.54 -0.346 N +ATOM 624 CA TYR A 69 -23.710 -22.629 -8.130 1.00 16.92 0.180 C +ATOM 625 C TYR A 69 -22.267 -22.782 -7.611 1.00 18.43 0.241 C +ATOM 626 O TYR A 69 -21.343 -22.248 -8.223 1.00 19.25 -0.271 OA +ATOM 627 CB TYR A 69 -24.397 -21.401 -7.479 1.00 14.97 0.073 C +ATOM 628 CG TYR A 69 -24.318 -21.318 -5.962 1.00 13.06 -0.056 A +ATOM 629 CD1 TYR A 69 -23.241 -20.657 -5.333 1.00 12.86 0.010 A +ATOM 630 CD2 TYR A 69 -25.288 -21.963 -5.175 1.00 13.01 0.010 A +ATOM 631 CE1 TYR A 69 -23.108 -20.692 -3.934 1.00 13.71 0.037 A +ATOM 632 CE2 TYR A 69 -25.151 -22.008 -3.775 1.00 13.44 0.037 A +ATOM 633 CZ TYR A 69 -24.058 -21.374 -3.154 1.00 14.63 0.065 A +ATOM 634 OH TYR A 69 -23.913 -21.414 -1.800 1.00 15.22 -0.361 OA +ATOM 635 H TYR A 69 -25.371 -23.751 -7.423 1.00 15.54 0.163 HD +ATOM 636 HH TYR A 69 -24.568 -21.973 -1.368 1.00 15.22 0.217 HD +ATOM 637 N GLN A 70 -22.125 -23.532 -6.504 1.00 18.91 -0.346 N +ATOM 638 CA GLN A 70 -20.878 -23.837 -5.815 1.00 18.10 0.177 C +ATOM 639 C GLN A 70 -19.944 -24.793 -6.573 1.00 18.46 0.241 C +ATOM 640 O GLN A 70 -18.799 -24.951 -6.153 1.00 19.79 -0.271 OA +ATOM 641 CB GLN A 70 -21.168 -24.281 -4.358 1.00 19.33 0.044 C +ATOM 642 CG GLN A 70 -21.780 -25.685 -4.132 1.00 18.92 0.105 C +ATOM 643 CD GLN A 70 -23.302 -25.791 -4.299 1.00 21.66 0.215 C +ATOM 644 OE1 GLN A 70 -23.957 -24.924 -4.871 1.00 22.99 -0.274 OA +ATOM 645 NE2 GLN A 70 -23.879 -26.887 -3.809 1.00 21.42 -0.370 N +ATOM 646 H GLN A 70 -22.954 -23.926 -6.076 1.00 18.91 0.163 HD +ATOM 647 2HE2 GLN A 70 -24.873 -27.043 -3.906 1.00 21.42 0.159 HD +ATOM 648 1HE2 GLN A 70 -23.295 -27.622 -3.426 1.00 21.42 0.159 HD +ATOM 649 N LEU A 71 -20.434 -25.389 -7.670 1.00 18.12 -0.346 N +ATOM 650 CA LEU A 71 -19.709 -26.356 -8.482 1.00 19.46 0.177 C +ATOM 651 C LEU A 71 -19.310 -25.810 -9.858 1.00 19.94 0.241 C +ATOM 652 O LEU A 71 -18.540 -26.487 -10.539 1.00 19.67 -0.271 OA +ATOM 653 CB LEU A 71 -20.590 -27.601 -8.671 1.00 19.22 0.038 C +ATOM 654 CG LEU A 71 -21.007 -28.299 -7.366 1.00 20.29 -0.020 C +ATOM 655 CD1 LEU A 71 -22.038 -29.390 -7.673 1.00 21.66 0.009 C +ATOM 656 CD2 LEU A 71 -19.796 -28.838 -6.578 1.00 20.48 0.009 C +ATOM 657 H LEU A 71 -21.388 -25.201 -7.950 1.00 18.12 0.163 HD +ATOM 658 N LEU A 72 -19.820 -24.630 -10.262 1.00 18.79 -0.346 N +ATOM 659 CA LEU A 72 -19.555 -24.054 -11.583 1.00 20.35 0.177 C +ATOM 660 C LEU A 72 -18.072 -23.721 -11.821 1.00 22.00 0.241 C +ATOM 661 O LEU A 72 -17.592 -23.992 -12.917 1.00 21.77 -0.271 OA +ATOM 662 CB LEU A 72 -20.436 -22.814 -11.841 1.00 19.92 0.038 C +ATOM 663 CG LEU A 72 -21.946 -23.076 -12.014 1.00 20.59 -0.020 C +ATOM 664 CD1 LEU A 72 -22.719 -21.749 -11.978 1.00 21.52 0.009 C +ATOM 665 CD2 LEU A 72 -22.270 -23.843 -13.311 1.00 18.53 0.009 C +ATOM 666 H LEU A 72 -20.442 -24.113 -9.656 1.00 18.79 0.163 HD +ATOM 667 N SER A 73 -17.361 -23.200 -10.807 1.00 21.91 -0.344 N +ATOM 668 CA SER A 73 -15.919 -22.945 -10.900 1.00 21.30 0.200 C +ATOM 669 C SER A 73 -15.071 -24.190 -10.586 1.00 22.69 0.243 C +ATOM 670 O SER A 73 -14.005 -24.344 -11.182 1.00 23.80 -0.271 OA +ATOM 671 CB SER A 73 -15.532 -21.754 -10.006 1.00 19.79 0.199 C +ATOM 672 OG SER A 73 -16.001 -20.552 -10.584 1.00 19.31 -0.398 OA +ATOM 673 H SER A 73 -17.809 -22.982 -9.929 1.00 21.91 0.163 HD +ATOM 674 HG SER A 73 -15.652 -20.486 -11.480 1.00 19.31 0.209 HD +ATOM 675 N ALA A 74 -15.563 -25.073 -9.697 1.00 22.34 -0.346 N +ATOM 676 CA ALA A 74 -14.910 -26.335 -9.336 1.00 22.65 0.172 C +ATOM 677 C ALA A 74 -14.803 -27.340 -10.499 1.00 24.68 0.240 C +ATOM 678 O ALA A 74 -13.850 -28.113 -10.520 1.00 24.32 -0.271 OA +ATOM 679 CB ALA A 74 -15.637 -26.968 -8.141 1.00 21.49 0.042 C +ATOM 680 H ALA A 74 -16.453 -24.892 -9.257 1.00 22.34 0.163 HD +ATOM 681 N CYS A 75 -15.732 -27.295 -11.471 1.00 27.05 -0.345 N +ATOM 682 CA CYS A 75 -15.719 -28.158 -12.660 1.00 28.98 0.185 C +ATOM 683 C CYS A 75 -14.615 -27.822 -13.691 1.00 30.77 0.241 C +ATOM 684 O CYS A 75 -14.409 -28.627 -14.597 1.00 30.68 -0.271 OA +ATOM 685 CB CYS A 75 -17.127 -28.303 -13.283 1.00 29.17 0.105 C +ATOM 686 SG CYS A 75 -17.628 -26.896 -14.318 1.00 31.05 -0.180 SA +ATOM 687 H CYS A 75 -16.502 -26.644 -11.397 1.00 27.05 0.163 HD +ATOM 688 HG CYS A 75 -17.708 -26.003 -13.327 1.00 31.05 0.101 HD +ATOM 689 N GLU A 76 -13.896 -26.698 -13.511 1.00 33.45 -0.346 N +ATOM 690 CA GLU A 76 -12.678 -26.342 -14.254 1.00 34.59 0.177 C +ATOM 691 C GLU A 76 -11.388 -26.862 -13.596 1.00 34.76 0.241 C +ATOM 692 O GLU A 76 -10.307 -26.586 -14.117 1.00 36.52 -0.271 OA +ATOM 693 CB GLU A 76 -12.600 -24.806 -14.415 1.00 35.18 0.045 C +ATOM 694 CG GLU A 76 -13.744 -24.212 -15.252 1.00 37.41 0.116 C +ATOM 695 CD GLU A 76 -13.762 -24.678 -16.717 1.00 39.47 0.172 C +ATOM 696 OE1 GLU A 76 -12.685 -24.688 -17.354 1.00 40.87 -0.648 OA +ATOM 697 OE2 GLU A 76 -14.863 -25.033 -17.187 1.00 40.22 -0.648 OA +ATOM 698 H GLU A 76 -14.133 -26.080 -12.747 1.00 33.45 0.163 HD +ATOM 699 N SER A 77 -11.511 -27.577 -12.468 1.00 34.61 -0.344 N +ATOM 700 CA SER A 77 -10.387 -27.982 -11.628 1.00 35.91 0.200 C +ATOM 701 C SER A 77 -10.455 -29.439 -11.163 1.00 35.03 0.243 C +ATOM 702 O SER A 77 -9.421 -29.971 -10.760 1.00 36.49 -0.271 OA +ATOM 703 CB SER A 77 -10.300 -27.007 -10.438 1.00 37.89 0.199 C +ATOM 704 OG SER A 77 -9.345 -26.024 -10.757 1.00 38.89 -0.398 OA +ATOM 705 H SER A 77 -12.433 -27.755 -12.095 1.00 34.61 0.163 HD +ATOM 706 HG SER A 77 -9.542 -25.220 -10.263 1.00 38.89 0.209 HD +ATOM 707 N PHE A 78 -11.650 -30.046 -11.225 1.00 33.96 -0.346 N +ATOM 708 CA PHE A 78 -11.910 -31.410 -10.788 1.00 32.65 0.180 C +ATOM 709 C PHE A 78 -12.552 -32.197 -11.927 1.00 33.81 0.241 C +ATOM 710 O PHE A 78 -13.502 -31.730 -12.558 1.00 33.95 -0.271 OA +ATOM 711 CB PHE A 78 -12.761 -31.415 -9.505 1.00 31.49 0.073 C +ATOM 712 CG PHE A 78 -12.012 -30.869 -8.301 1.00 31.33 -0.056 A +ATOM 713 CD1 PHE A 78 -11.167 -31.708 -7.546 1.00 30.92 0.007 A +ATOM 714 CD2 PHE A 78 -11.982 -29.481 -8.050 1.00 30.50 0.007 A +ATOM 715 CE1 PHE A 78 -10.395 -31.171 -6.525 1.00 29.07 0.001 A +ATOM 716 CE2 PHE A 78 -11.167 -28.966 -7.057 1.00 29.44 0.001 A +ATOM 717 CZ PHE A 78 -10.390 -29.807 -6.282 1.00 27.67 0.000 A +ATOM 718 H PHE A 78 -12.454 -29.539 -11.567 1.00 33.96 0.163 HD +ATOM 719 N LYS A 79 -11.983 -33.386 -12.154 1.00 34.09 -0.346 N +ATOM 720 CA LYS A 79 -12.370 -34.350 -13.178 1.00 33.86 0.176 C +ATOM 721 C LYS A 79 -13.690 -35.037 -12.797 1.00 32.61 0.241 C +ATOM 722 O LYS A 79 -14.556 -35.215 -13.650 1.00 34.60 -0.271 OA +ATOM 723 CB LYS A 79 -11.239 -35.397 -13.302 1.00 36.39 0.035 C +ATOM 724 CG LYS A 79 -9.830 -34.816 -13.570 1.00 38.95 0.004 C +ATOM 725 CD LYS A 79 -9.396 -34.812 -15.047 1.00 41.63 0.027 C +ATOM 726 CE LYS A 79 -9.111 -36.205 -15.646 1.00 42.87 0.229 C +ATOM 727 NZ LYS A 79 -8.046 -36.932 -14.928 1.00 44.25 -0.079 N +ATOM 728 H LYS A 79 -11.209 -33.670 -11.569 1.00 34.09 0.163 HD +ATOM 729 HZ1 LYS A 79 -8.316 -37.066 -13.963 1.00 44.25 0.274 HD +ATOM 730 HZ2 LYS A 79 -7.895 -37.833 -15.358 1.00 44.25 0.274 HD +ATOM 731 HZ3 LYS A 79 -7.184 -36.403 -14.950 1.00 44.25 0.274 HD +ATOM 732 N GLU A 80 -13.792 -35.393 -11.509 1.00 30.60 -0.346 N +ATOM 733 CA GLU A 80 -14.884 -36.115 -10.882 1.00 29.92 0.177 C +ATOM 734 C GLU A 80 -15.426 -35.235 -9.750 1.00 27.24 0.241 C +ATOM 735 O GLU A 80 -14.660 -34.796 -8.893 1.00 25.80 -0.271 OA +ATOM 736 CB GLU A 80 -14.334 -37.444 -10.319 1.00 31.75 0.045 C +ATOM 737 CG GLU A 80 -13.689 -38.373 -11.378 1.00 34.84 0.116 C +ATOM 738 CD GLU A 80 -12.887 -39.561 -10.818 1.00 38.35 0.172 C +ATOM 739 OE1 GLU A 80 -12.298 -40.268 -11.665 1.00 38.81 -0.648 OA +ATOM 740 OE2 GLU A 80 -12.855 -39.755 -9.582 1.00 40.22 -0.648 OA +ATOM 741 H GLU A 80 -13.019 -35.184 -10.889 1.00 30.60 0.163 HD +ATOM 742 N ILE A 81 -16.742 -35.004 -9.765 1.00 24.71 -0.346 N +ATOM 743 CA ILE A 81 -17.472 -34.317 -8.707 1.00 22.86 0.180 C +ATOM 744 C ILE A 81 -18.542 -35.286 -8.185 1.00 22.30 0.241 C +ATOM 745 O ILE A 81 -19.213 -35.941 -8.979 1.00 23.23 -0.271 OA +ATOM 746 CB ILE A 81 -18.119 -32.988 -9.207 1.00 21.48 0.013 C +ATOM 747 CG1 ILE A 81 -17.015 -31.952 -9.534 1.00 22.44 0.002 C +ATOM 748 CG2 ILE A 81 -19.152 -32.380 -8.228 1.00 22.52 0.012 C +ATOM 749 CD1 ILE A 81 -17.527 -30.659 -10.184 1.00 22.22 0.005 C +ATOM 750 H ILE A 81 -17.307 -35.369 -10.521 1.00 24.71 0.163 HD +ATOM 751 N VAL A 82 -18.675 -35.375 -6.857 1.00 20.72 -0.346 N +ATOM 752 CA VAL A 82 -19.683 -36.200 -6.205 1.00 20.05 0.180 C +ATOM 753 C VAL A 82 -20.500 -35.280 -5.291 1.00 20.06 0.241 C +ATOM 754 O VAL A 82 -20.032 -34.907 -4.217 1.00 22.39 -0.271 OA +ATOM 755 CB VAL A 82 -19.035 -37.368 -5.409 1.00 20.10 0.009 C +ATOM 756 CG1 VAL A 82 -20.019 -38.132 -4.500 1.00 19.02 0.012 C +ATOM 757 CG2 VAL A 82 -18.343 -38.357 -6.366 1.00 20.86 0.012 C +ATOM 758 H VAL A 82 -18.071 -34.834 -6.251 1.00 20.72 0.163 HD +ATOM 759 N VAL A 83 -21.702 -34.906 -5.759 1.00 17.68 -0.346 N +ATOM 760 CA VAL A 83 -22.659 -34.118 -4.982 1.00 17.73 0.180 C +ATOM 761 C VAL A 83 -23.409 -35.017 -3.996 1.00 16.32 0.241 C +ATOM 762 O VAL A 83 -23.689 -36.175 -4.309 1.00 15.65 -0.271 OA +ATOM 763 CB VAL A 83 -23.699 -33.391 -5.873 1.00 17.52 0.009 C +ATOM 764 CG1 VAL A 83 -23.012 -32.348 -6.750 1.00 17.92 0.012 C +ATOM 765 CG2 VAL A 83 -24.608 -34.296 -6.719 1.00 16.53 0.012 C +ATOM 766 H VAL A 83 -22.030 -35.257 -6.647 1.00 17.68 0.163 HD +ATOM 767 N THR A 84 -23.675 -34.473 -2.803 1.00 15.02 -0.344 N +ATOM 768 CA THR A 84 -24.236 -35.234 -1.698 1.00 14.83 0.205 C +ATOM 769 C THR A 84 -25.097 -34.342 -0.795 1.00 15.98 0.243 C +ATOM 770 O THR A 84 -24.795 -33.162 -0.652 1.00 15.94 -0.271 OA +ATOM 771 CB THR A 84 -23.133 -35.932 -0.846 1.00 12.74 0.146 C +ATOM 772 OG1 THR A 84 -22.492 -35.064 0.065 1.00 11.73 -0.393 OA +ATOM 773 CG2 THR A 84 -22.031 -36.650 -1.634 1.00 11.62 0.042 C +ATOM 774 H THR A 84 -23.429 -33.510 -2.608 1.00 15.02 0.163 HD +ATOM 775 HG1 THR A 84 -22.041 -34.382 -0.444 1.00 11.73 0.210 HD +ATOM 776 N ASP A 85 -26.142 -34.926 -0.188 1.00 18.67 -0.345 N +ATOM 777 CA ASP A 85 -27.063 -34.214 0.699 1.00 19.29 0.186 C +ATOM 778 C ASP A 85 -27.844 -35.229 1.546 1.00 20.22 0.241 C +ATOM 779 O ASP A 85 -28.033 -36.357 1.097 1.00 22.51 -0.271 OA +ATOM 780 CB ASP A 85 -28.042 -33.316 -0.100 1.00 17.57 0.147 C +ATOM 781 CG ASP A 85 -28.704 -32.232 0.745 1.00 15.95 0.175 C +ATOM 782 OD1 ASP A 85 -27.963 -31.368 1.248 1.00 15.05 -0.648 OA +ATOM 783 OD2 ASP A 85 -29.931 -32.300 0.945 1.00 15.09 -0.648 OA +ATOM 784 H ASP A 85 -26.341 -35.905 -0.343 1.00 18.67 0.163 HD +ATOM 785 N TYR A 86 -28.317 -34.805 2.733 1.00 21.26 -0.346 N +ATOM 786 CA TYR A 86 -29.176 -35.622 3.596 1.00 23.07 0.180 C +ATOM 787 C TYR A 86 -30.635 -35.728 3.117 1.00 22.16 0.241 C +ATOM 788 O TYR A 86 -31.270 -36.755 3.356 1.00 23.02 -0.271 OA +ATOM 789 CB TYR A 86 -29.105 -35.122 5.057 1.00 25.36 0.073 C +ATOM 790 CG TYR A 86 -29.913 -35.985 6.008 1.00 26.80 -0.056 A +ATOM 791 CD1 TYR A 86 -29.415 -37.244 6.401 1.00 26.70 0.010 A +ATOM 792 CD2 TYR A 86 -31.215 -35.599 6.385 1.00 27.60 0.010 A +ATOM 793 CE1 TYR A 86 -30.223 -38.133 7.132 1.00 27.22 0.037 A +ATOM 794 CE2 TYR A 86 -32.032 -36.505 7.084 1.00 28.28 0.037 A +ATOM 795 CZ TYR A 86 -31.541 -37.768 7.460 1.00 28.17 0.065 A +ATOM 796 OH TYR A 86 -32.340 -38.636 8.144 1.00 29.80 -0.361 OA +ATOM 797 H TYR A 86 -28.119 -33.866 3.047 1.00 21.26 0.163 HD +ATOM 798 HH TYR A 86 -33.221 -38.292 8.309 1.00 29.80 0.217 HD +ATOM 799 N SER A 87 -31.153 -34.668 2.489 1.00 24.25 -0.344 N +ATOM 800 CA SER A 87 -32.544 -34.584 2.069 1.00 25.16 0.200 C +ATOM 801 C SER A 87 -32.685 -35.204 0.670 1.00 26.66 0.243 C +ATOM 802 O SER A 87 -32.066 -34.718 -0.275 1.00 25.20 -0.271 OA +ATOM 803 CB SER A 87 -32.963 -33.111 2.158 1.00 24.89 0.199 C +ATOM 804 OG SER A 87 -34.330 -32.926 1.917 1.00 24.98 -0.398 OA +ATOM 805 H SER A 87 -30.574 -33.866 2.276 1.00 24.25 0.163 HD +ATOM 806 HG SER A 87 -34.502 -33.057 0.982 1.00 24.98 0.209 HD +ATOM 807 N ASP A 88 -33.465 -36.293 0.571 1.00 29.14 -0.345 N +ATOM 808 CA ASP A 88 -33.603 -37.088 -0.655 1.00 30.14 0.186 C +ATOM 809 C ASP A 88 -34.334 -36.329 -1.780 1.00 28.91 0.241 C +ATOM 810 O ASP A 88 -34.016 -36.549 -2.947 1.00 30.87 -0.271 OA +ATOM 811 CB ASP A 88 -34.307 -38.443 -0.375 1.00 32.65 0.147 C +ATOM 812 CG ASP A 88 -33.855 -39.658 -1.213 1.00 35.39 0.175 C +ATOM 813 OD1 ASP A 88 -32.738 -39.633 -1.778 1.00 36.50 -0.648 OA +ATOM 814 OD2 ASP A 88 -34.574 -40.676 -1.128 1.00 36.86 -0.648 OA +ATOM 815 H ASP A 88 -33.952 -36.636 1.387 1.00 29.14 0.163 HD +ATOM 816 N GLN A 89 -35.266 -35.428 -1.417 1.00 28.03 -0.346 N +ATOM 817 CA GLN A 89 -35.979 -34.574 -2.367 1.00 27.50 0.177 C +ATOM 818 C GLN A 89 -35.109 -33.436 -2.946 1.00 27.40 0.241 C +ATOM 819 O GLN A 89 -35.419 -32.966 -4.040 1.00 28.04 -0.271 OA +ATOM 820 CB GLN A 89 -37.324 -34.074 -1.786 1.00 26.18 0.044 C +ATOM 821 CG GLN A 89 -37.279 -32.971 -0.708 1.00 27.88 0.105 C +ATOM 822 CD GLN A 89 -37.131 -33.473 0.725 1.00 27.49 0.215 C +ATOM 823 OE1 GLN A 89 -36.698 -34.595 0.982 1.00 27.88 -0.274 OA +ATOM 824 NE2 GLN A 89 -37.446 -32.601 1.677 1.00 26.50 -0.370 N +ATOM 825 H GLN A 89 -35.501 -35.306 -0.440 1.00 28.03 0.163 HD +ATOM 826 2HE2 GLN A 89 -37.304 -32.837 2.650 1.00 26.50 0.159 HD +ATOM 827 1HE2 GLN A 89 -37.776 -31.671 1.443 1.00 26.50 0.159 HD +ATOM 828 N ASN A 90 -34.031 -33.037 -2.244 1.00 27.11 -0.346 N +ATOM 829 CA ASN A 90 -33.014 -32.105 -2.750 1.00 26.27 0.185 C +ATOM 830 C ASN A 90 -32.091 -32.773 -3.775 1.00 25.27 0.241 C +ATOM 831 O ASN A 90 -31.729 -32.117 -4.751 1.00 24.96 -0.271 OA +ATOM 832 CB ASN A 90 -32.174 -31.565 -1.575 1.00 26.27 0.137 C +ATOM 833 CG ASN A 90 -32.803 -30.411 -0.797 1.00 26.91 0.217 C +ATOM 834 OD1 ASN A 90 -33.686 -29.715 -1.288 1.00 29.04 -0.274 OA +ATOM 835 ND2 ASN A 90 -32.298 -30.161 0.409 1.00 26.73 -0.370 N +ATOM 836 H ASN A 90 -33.821 -33.485 -1.363 1.00 27.11 0.163 HD +ATOM 837 2HD2 ASN A 90 -32.656 -29.394 0.962 1.00 26.73 0.159 HD +ATOM 838 1HD2 ASN A 90 -31.535 -30.720 0.769 1.00 26.73 0.159 HD +ATOM 839 N LEU A 91 -31.751 -34.056 -3.558 1.00 25.11 -0.346 N +ATOM 840 CA LEU A 91 -31.003 -34.870 -4.516 1.00 27.68 0.177 C +ATOM 841 C LEU A 91 -31.803 -35.114 -5.802 1.00 29.12 0.241 C +ATOM 842 O LEU A 91 -31.220 -35.013 -6.876 1.00 27.85 -0.271 OA +ATOM 843 CB LEU A 91 -30.592 -36.212 -3.881 1.00 26.30 0.038 C +ATOM 844 CG LEU A 91 -29.581 -36.103 -2.722 1.00 26.47 -0.020 C +ATOM 845 CD1 LEU A 91 -29.339 -37.495 -2.115 1.00 26.44 0.009 C +ATOM 846 CD2 LEU A 91 -28.262 -35.407 -3.122 1.00 25.77 0.009 C +ATOM 847 H LEU A 91 -32.068 -34.526 -2.721 1.00 25.11 0.163 HD +ATOM 848 N GLN A 92 -33.121 -35.353 -5.670 1.00 30.81 -0.346 N +ATOM 849 CA GLN A 92 -34.087 -35.388 -6.771 1.00 32.13 0.177 C +ATOM 850 C GLN A 92 -34.144 -34.087 -7.585 1.00 31.22 0.241 C +ATOM 851 O GLN A 92 -34.213 -34.163 -8.810 1.00 32.83 -0.271 OA +ATOM 852 CB GLN A 92 -35.490 -35.737 -6.226 1.00 35.02 0.044 C +ATOM 853 CG GLN A 92 -35.795 -37.242 -6.146 1.00 38.89 0.105 C +ATOM 854 CD GLN A 92 -36.080 -37.842 -7.525 1.00 41.67 0.215 C +ATOM 855 OE1 GLN A 92 -35.288 -38.620 -8.048 1.00 42.98 -0.274 OA +ATOM 856 NE2 GLN A 92 -37.214 -37.474 -8.124 1.00 41.81 -0.370 N +ATOM 857 H GLN A 92 -33.507 -35.454 -4.741 1.00 30.81 0.163 HD +ATOM 858 2HE2 GLN A 92 -37.447 -37.846 -9.033 1.00 41.81 0.159 HD +ATOM 859 1HE2 GLN A 92 -37.851 -36.839 -7.667 1.00 41.81 0.159 HD +ATOM 860 N GLU A 93 -34.096 -32.932 -6.899 1.00 28.67 -0.346 N +ATOM 861 CA GLU A 93 -34.118 -31.613 -7.526 1.00 27.72 0.177 C +ATOM 862 C GLU A 93 -32.817 -31.292 -8.286 1.00 28.25 0.241 C +ATOM 863 O GLU A 93 -32.894 -30.704 -9.366 1.00 28.02 -0.271 OA +ATOM 864 CB GLU A 93 -34.473 -30.546 -6.470 1.00 28.39 0.045 C +ATOM 865 CG GLU A 93 -34.711 -29.127 -7.035 1.00 27.58 0.116 C +ATOM 866 CD GLU A 93 -35.902 -29.001 -8.001 1.00 27.80 0.172 C +ATOM 867 OE1 GLU A 93 -36.920 -29.702 -7.793 1.00 27.22 -0.648 OA +ATOM 868 OE2 GLU A 93 -35.780 -28.188 -8.943 1.00 27.39 -0.648 OA +ATOM 869 H GLU A 93 -34.046 -32.950 -5.889 1.00 28.67 0.163 HD +ATOM 870 N LEU A 94 -31.662 -31.740 -7.754 1.00 28.29 -0.346 N +ATOM 871 CA LEU A 94 -30.379 -31.744 -8.463 1.00 28.61 0.177 C +ATOM 872 C LEU A 94 -30.414 -32.633 -9.712 1.00 29.34 0.241 C +ATOM 873 O LEU A 94 -29.942 -32.195 -10.759 1.00 27.97 -0.271 OA +ATOM 874 CB LEU A 94 -29.229 -32.231 -7.544 1.00 30.87 0.038 C +ATOM 875 CG LEU A 94 -28.574 -31.158 -6.661 1.00 32.84 -0.020 C +ATOM 876 CD1 LEU A 94 -27.410 -31.774 -5.857 1.00 32.83 0.009 C +ATOM 877 CD2 LEU A 94 -28.091 -29.955 -7.484 1.00 33.35 0.009 C +ATOM 878 H LEU A 94 -31.674 -32.190 -6.848 1.00 28.29 0.163 HD +ATOM 879 N GLU A 95 -30.978 -33.847 -9.575 1.00 30.78 -0.346 N +ATOM 880 CA GLU A 95 -31.041 -34.870 -10.619 1.00 30.92 0.177 C +ATOM 881 C GLU A 95 -31.811 -34.390 -11.864 1.00 31.15 0.241 C +ATOM 882 O GLU A 95 -31.390 -34.708 -12.973 1.00 30.62 -0.271 OA +ATOM 883 CB GLU A 95 -31.667 -36.163 -10.051 1.00 34.35 0.045 C +ATOM 884 CG GLU A 95 -31.097 -37.450 -10.688 1.00 36.18 0.116 C +ATOM 885 CD GLU A 95 -29.887 -38.025 -9.934 1.00 36.57 0.172 C +ATOM 886 OE1 GLU A 95 -30.041 -38.324 -8.729 1.00 36.00 -0.648 OA +ATOM 887 OE2 GLU A 95 -28.831 -38.186 -10.586 1.00 37.49 -0.648 OA +ATOM 888 H GLU A 95 -31.328 -34.126 -8.667 1.00 30.78 0.163 HD +ATOM 889 N LYS A 96 -32.881 -33.595 -11.663 1.00 31.33 -0.346 N +ATOM 890 CA LYS A 96 -33.633 -32.915 -12.724 1.00 30.75 0.176 C +ATOM 891 C LYS A 96 -32.752 -32.001 -13.589 1.00 30.72 0.241 C +ATOM 892 O LYS A 96 -32.848 -32.064 -14.813 1.00 31.79 -0.271 OA +ATOM 893 CB LYS A 96 -34.784 -32.082 -12.126 1.00 31.10 0.035 C +ATOM 894 CG LYS A 96 -35.938 -32.902 -11.537 1.00 32.87 0.004 C +ATOM 895 CD LYS A 96 -36.959 -31.987 -10.849 1.00 32.90 0.027 C +ATOM 896 CE LYS A 96 -38.081 -32.753 -10.139 1.00 32.99 0.229 C +ATOM 897 NZ LYS A 96 -39.011 -31.826 -9.470 1.00 33.66 -0.079 N +ATOM 898 H LYS A 96 -33.164 -33.386 -10.715 1.00 31.33 0.163 HD +ATOM 899 HZ1 LYS A 96 -38.494 -31.261 -8.807 1.00 33.66 0.274 HD +ATOM 900 HZ2 LYS A 96 -39.434 -31.219 -10.157 1.00 33.66 0.274 HD +ATOM 901 HZ3 LYS A 96 -39.729 -32.347 -8.986 1.00 33.66 0.274 HD +ATOM 902 N TRP A 97 -31.901 -31.187 -12.940 1.00 28.16 -0.346 N +ATOM 903 CA TRP A 97 -30.987 -30.277 -13.626 1.00 26.59 0.181 C +ATOM 904 C TRP A 97 -29.828 -31.005 -14.331 1.00 26.36 0.241 C +ATOM 905 O TRP A 97 -29.417 -30.562 -15.401 1.00 21.95 -0.271 OA +ATOM 906 CB TRP A 97 -30.474 -29.201 -12.652 1.00 25.21 0.075 C +ATOM 907 CG TRP A 97 -29.715 -28.107 -13.338 1.00 24.30 -0.028 A +ATOM 908 CD1 TRP A 97 -30.288 -27.032 -13.923 1.00 23.30 0.096 A +ATOM 909 CD2 TRP A 97 -28.301 -28.057 -13.705 1.00 24.46 -0.002 A +ATOM 910 NE1 TRP A 97 -29.330 -26.302 -14.592 1.00 23.94 -0.365 N +ATOM 911 CE2 TRP A 97 -28.088 -26.893 -14.501 1.00 24.31 0.042 A +ATOM 912 CE3 TRP A 97 -27.181 -28.896 -13.487 1.00 24.88 0.014 A +ATOM 913 CZ2 TRP A 97 -26.834 -26.575 -15.042 1.00 23.26 0.030 A +ATOM 914 CZ3 TRP A 97 -25.922 -28.601 -14.048 1.00 23.85 0.001 A +ATOM 915 CH2 TRP A 97 -25.747 -27.441 -14.826 1.00 22.98 0.002 A +ATOM 916 H TRP A 97 -31.856 -31.200 -11.930 1.00 28.16 0.163 HD +ATOM 917 HE1 TRP A 97 -29.548 -25.463 -15.113 1.00 23.94 0.165 HD +ATOM 918 N LEU A 98 -29.339 -32.103 -13.732 1.00 27.53 -0.346 N +ATOM 919 CA LEU A 98 -28.271 -32.964 -14.255 1.00 28.60 0.177 C +ATOM 920 C LEU A 98 -28.672 -33.651 -15.576 1.00 30.00 0.241 C +ATOM 921 O LEU A 98 -27.833 -33.777 -16.465 1.00 31.63 -0.271 OA +ATOM 922 CB LEU A 98 -27.907 -34.018 -13.185 1.00 28.31 0.038 C +ATOM 923 CG LEU A 98 -26.731 -33.680 -12.240 1.00 28.21 -0.020 C +ATOM 924 CD1 LEU A 98 -26.842 -32.330 -11.495 1.00 28.80 0.009 C +ATOM 925 CD2 LEU A 98 -26.501 -34.855 -11.270 1.00 28.48 0.009 C +ATOM 926 H LEU A 98 -29.725 -32.381 -12.839 1.00 27.53 0.163 HD +ATOM 927 N LYS A 99 -29.956 -34.034 -15.686 1.00 29.65 -0.346 N +ATOM 928 CA LYS A 99 -30.593 -34.544 -16.903 1.00 31.34 0.176 C +ATOM 929 C LYS A 99 -30.850 -33.454 -17.960 1.00 32.01 0.241 C +ATOM 930 O LYS A 99 -31.119 -33.803 -19.109 1.00 32.55 -0.271 OA +ATOM 931 CB LYS A 99 -31.945 -35.178 -16.519 1.00 33.88 0.035 C +ATOM 932 CG LYS A 99 -31.838 -36.448 -15.662 1.00 36.96 0.004 C +ATOM 933 CD LYS A 99 -33.198 -36.824 -15.057 1.00 38.71 0.027 C +ATOM 934 CE LYS A 99 -33.108 -38.023 -14.106 1.00 40.41 0.229 C +ATOM 935 NZ LYS A 99 -34.430 -38.394 -13.571 1.00 40.16 -0.079 N +ATOM 936 H LYS A 99 -30.568 -33.914 -14.890 1.00 29.65 0.163 HD +ATOM 937 HZ1 LYS A 99 -35.044 -38.646 -14.333 1.00 40.16 0.274 HD +ATOM 938 HZ2 LYS A 99 -34.331 -39.181 -12.945 1.00 40.16 0.274 HD +ATOM 939 HZ3 LYS A 99 -34.821 -37.611 -13.067 1.00 40.16 0.274 HD +ATOM 940 N ALA A 100 -30.821 -32.174 -17.545 1.00 31.43 -0.346 N +ATOM 941 CA ALA A 100 -31.245 -30.997 -18.307 1.00 30.68 0.172 C +ATOM 942 C ALA A 100 -32.747 -31.042 -18.648 1.00 29.57 0.240 C +ATOM 943 O ALA A 100 -33.131 -30.724 -19.774 1.00 30.68 -0.271 OA +ATOM 944 CB ALA A 100 -30.349 -30.792 -19.546 1.00 29.85 0.042 C +ATOM 945 H ALA A 100 -30.560 -31.991 -16.587 1.00 31.43 0.163 HD +ATOM 946 N ALA A 101 -33.569 -31.454 -17.665 1.00 29.64 -0.346 N +ATOM 947 CA ALA A 101 -35.026 -31.534 -17.770 1.00 30.36 0.172 C +ATOM 948 C ALA A 101 -35.637 -30.118 -17.878 1.00 30.67 0.243 C +ATOM 949 O ALA A 101 -35.216 -29.252 -17.111 1.00 31.72 -0.271 OA +ATOM 950 CB ALA A 101 -35.556 -32.238 -16.511 1.00 30.36 0.042 C +ATOM 951 H ALA A 101 -33.177 -31.699 -16.765 1.00 29.64 0.163 HD +ATOM 952 N PRO A 102 -36.602 -29.891 -18.804 1.00 31.17 -0.337 N +ATOM 953 CA PRO A 102 -37.299 -28.592 -18.948 1.00 30.67 0.179 C +ATOM 954 C PRO A 102 -37.892 -27.966 -17.667 1.00 30.60 0.241 C +ATOM 955 O PRO A 102 -37.852 -26.744 -17.534 1.00 30.33 -0.271 OA +ATOM 956 CB PRO A 102 -38.399 -28.878 -19.984 1.00 30.77 0.037 C +ATOM 957 CG PRO A 102 -37.833 -30.001 -20.831 1.00 31.86 0.022 C +ATOM 958 CD PRO A 102 -37.054 -30.839 -19.826 1.00 31.57 0.127 C +ATOM 959 N ALA A 103 -38.403 -28.809 -16.753 1.00 30.66 -0.346 N +ATOM 960 CA ALA A 103 -39.000 -28.406 -15.477 1.00 30.01 0.172 C +ATOM 961 C ALA A 103 -37.988 -28.210 -14.327 1.00 29.25 0.240 C +ATOM 962 O ALA A 103 -38.422 -27.952 -13.204 1.00 29.39 -0.271 OA +ATOM 963 CB ALA A 103 -40.080 -29.433 -15.100 1.00 30.19 0.042 C +ATOM 964 H ALA A 103 -38.390 -29.801 -16.938 1.00 30.66 0.163 HD +ATOM 965 N ALA A 104 -36.675 -28.315 -14.603 1.00 26.96 -0.346 N +ATOM 966 CA ALA A 104 -35.607 -27.974 -13.659 1.00 24.54 0.172 C +ATOM 967 C ALA A 104 -35.478 -26.452 -13.492 1.00 24.07 0.240 C +ATOM 968 O ALA A 104 -35.794 -25.705 -14.421 1.00 25.23 -0.271 OA +ATOM 969 CB ALA A 104 -34.280 -28.558 -14.166 1.00 24.11 0.042 C +ATOM 970 H ALA A 104 -36.379 -28.522 -15.548 1.00 26.96 0.163 HD +ATOM 971 N PHE A 105 -34.979 -26.027 -12.319 1.00 24.34 -0.346 N +ATOM 972 CA PHE A 105 -34.721 -24.623 -11.986 1.00 23.25 0.180 C +ATOM 973 C PHE A 105 -33.692 -23.981 -12.934 1.00 22.99 0.241 C +ATOM 974 O PHE A 105 -32.682 -24.612 -13.250 1.00 22.11 -0.271 OA +ATOM 975 CB PHE A 105 -34.287 -24.536 -10.511 1.00 22.29 0.073 C +ATOM 976 CG PHE A 105 -34.049 -23.133 -9.976 1.00 22.15 -0.056 A +ATOM 977 CD1 PHE A 105 -35.144 -22.321 -9.616 1.00 21.60 0.007 A +ATOM 978 CD2 PHE A 105 -32.752 -22.577 -9.968 1.00 22.27 0.007 A +ATOM 979 CE1 PHE A 105 -34.927 -21.023 -9.177 1.00 20.39 0.001 A +ATOM 980 CE2 PHE A 105 -32.552 -21.279 -9.520 1.00 20.75 0.001 A +ATOM 981 CZ PHE A 105 -33.637 -20.513 -9.115 1.00 20.06 0.000 A +ATOM 982 H PHE A 105 -34.744 -26.703 -11.605 1.00 24.34 0.163 HD +ATOM 983 N ASP A 106 -33.982 -22.747 -13.377 1.00 24.08 -0.345 N +ATOM 984 CA ASP A 106 -33.149 -22.003 -14.315 1.00 23.29 0.186 C +ATOM 985 C ASP A 106 -31.962 -21.359 -13.577 1.00 22.34 0.241 C +ATOM 986 O ASP A 106 -32.155 -20.406 -12.822 1.00 23.40 -0.271 OA +ATOM 987 CB ASP A 106 -33.977 -20.958 -15.106 1.00 24.85 0.147 C +ATOM 988 CG ASP A 106 -33.239 -20.225 -16.241 1.00 25.02 0.175 C +ATOM 989 OD1 ASP A 106 -32.245 -20.776 -16.766 1.00 23.97 -0.648 OA +ATOM 990 OD2 ASP A 106 -33.754 -19.165 -16.658 1.00 24.34 -0.648 OA +ATOM 991 H ASP A 106 -34.833 -22.288 -13.077 1.00 24.08 0.163 HD +ATOM 992 N TRP A 107 -30.761 -21.892 -13.841 1.00 22.23 -0.346 N +ATOM 993 CA TRP A 107 -29.490 -21.377 -13.336 1.00 20.70 0.181 C +ATOM 994 C TRP A 107 -28.779 -20.427 -14.309 1.00 22.99 0.241 C +ATOM 995 O TRP A 107 -27.704 -19.952 -13.951 1.00 23.10 -0.271 OA +ATOM 996 CB TRP A 107 -28.577 -22.558 -12.948 1.00 15.70 0.075 C +ATOM 997 CG TRP A 107 -28.950 -23.229 -11.666 1.00 14.85 -0.028 A +ATOM 998 CD1 TRP A 107 -29.648 -24.377 -11.531 1.00 13.40 0.096 A +ATOM 999 CD2 TRP A 107 -28.719 -22.740 -10.314 1.00 14.72 -0.002 A +ATOM 1000 NE1 TRP A 107 -29.813 -24.665 -10.192 1.00 14.36 -0.365 N +ATOM 1001 CE2 TRP A 107 -29.274 -23.676 -9.395 1.00 13.78 0.042 A +ATOM 1002 CE3 TRP A 107 -28.104 -21.590 -9.768 1.00 14.64 0.014 A +ATOM 1003 CZ2 TRP A 107 -29.215 -23.479 -8.008 1.00 15.14 0.030 A +ATOM 1004 CZ3 TRP A 107 -28.040 -21.384 -8.376 1.00 13.53 0.001 A +ATOM 1005 CH2 TRP A 107 -28.582 -22.336 -7.494 1.00 15.69 0.002 A +ATOM 1006 H TRP A 107 -30.701 -22.675 -14.475 1.00 22.23 0.163 HD +ATOM 1007 HE1 TRP A 107 -30.299 -25.489 -9.867 1.00 14.36 0.165 HD +ATOM 1008 N SER A 108 -29.355 -20.140 -15.493 1.00 24.13 -0.344 N +ATOM 1009 CA SER A 108 -28.708 -19.328 -16.530 1.00 23.32 0.200 C +ATOM 1010 C SER A 108 -28.249 -17.890 -16.165 1.00 23.19 0.245 C +ATOM 1011 O SER A 108 -27.199 -17.508 -16.681 1.00 23.86 -0.271 OA +ATOM 1012 CB SER A 108 -29.438 -19.414 -17.883 1.00 24.42 0.199 C +ATOM 1013 OG SER A 108 -30.572 -18.575 -17.950 1.00 28.12 -0.398 OA +ATOM 1014 H SER A 108 -30.257 -20.536 -15.731 1.00 24.13 0.163 HD +ATOM 1015 HG SER A 108 -31.316 -19.042 -17.551 1.00 28.12 0.209 HD +ATOM 1016 N PRO A 109 -28.917 -17.160 -15.234 1.00 23.09 -0.337 N +ATOM 1017 CA PRO A 109 -28.385 -15.887 -14.700 1.00 22.61 0.179 C +ATOM 1018 C PRO A 109 -27.068 -16.028 -13.910 1.00 25.67 0.241 C +ATOM 1019 O PRO A 109 -26.168 -15.206 -14.081 1.00 26.62 -0.271 OA +ATOM 1020 CB PRO A 109 -29.526 -15.348 -13.815 1.00 20.49 0.037 C +ATOM 1021 CG PRO A 109 -30.781 -16.010 -14.349 1.00 20.48 0.022 C +ATOM 1022 CD PRO A 109 -30.280 -17.389 -14.749 1.00 23.24 0.127 C +ATOM 1023 N VAL A 110 -26.986 -17.077 -13.077 1.00 25.45 -0.346 N +ATOM 1024 CA VAL A 110 -25.822 -17.424 -12.261 1.00 24.45 0.180 C +ATOM 1025 C VAL A 110 -24.674 -18.015 -13.101 1.00 24.97 0.241 C +ATOM 1026 O VAL A 110 -23.523 -17.635 -12.892 1.00 26.37 -0.271 OA +ATOM 1027 CB VAL A 110 -26.228 -18.439 -11.155 1.00 23.53 0.009 C +ATOM 1028 CG1 VAL A 110 -25.067 -19.116 -10.401 1.00 22.54 0.012 C +ATOM 1029 CG2 VAL A 110 -27.177 -17.775 -10.147 1.00 22.80 0.012 C +ATOM 1030 H VAL A 110 -27.772 -17.708 -13.004 1.00 25.45 0.163 HD +ATOM 1031 N VAL A 111 -25.014 -18.903 -14.049 1.00 26.08 -0.346 N +ATOM 1032 CA VAL A 111 -24.104 -19.506 -15.024 1.00 25.67 0.180 C +ATOM 1033 C VAL A 111 -23.426 -18.446 -15.914 1.00 27.47 0.241 C +ATOM 1034 O VAL A 111 -22.213 -18.523 -16.099 1.00 28.50 -0.271 OA +ATOM 1035 CB VAL A 111 -24.866 -20.537 -15.904 1.00 24.55 0.009 C +ATOM 1036 CG1 VAL A 111 -24.200 -20.934 -17.233 1.00 24.08 0.012 C +ATOM 1037 CG2 VAL A 111 -25.227 -21.803 -15.107 1.00 23.57 0.012 C +ATOM 1038 H VAL A 111 -25.985 -19.177 -14.132 1.00 26.08 0.163 HD +ATOM 1039 N THR A 112 -24.206 -17.452 -16.383 1.00 28.59 -0.344 N +ATOM 1040 CA THR A 112 -23.727 -16.279 -17.121 1.00 29.16 0.205 C +ATOM 1041 C THR A 112 -22.725 -15.450 -16.299 1.00 29.92 0.243 C +ATOM 1042 O THR A 112 -21.679 -15.096 -16.837 1.00 31.32 -0.271 OA +ATOM 1043 CB THR A 112 -24.898 -15.344 -17.545 1.00 28.80 0.146 C +ATOM 1044 OG1 THR A 112 -25.646 -15.990 -18.555 1.00 30.13 -0.393 OA +ATOM 1045 CG2 THR A 112 -24.521 -13.945 -18.074 1.00 27.32 0.042 C +ATOM 1046 H THR A 112 -25.198 -17.470 -16.185 1.00 28.59 0.163 HD +ATOM 1047 HG1 THR A 112 -26.120 -16.726 -18.154 1.00 30.13 0.210 HD +ATOM 1048 N TYR A 113 -23.040 -15.197 -15.015 1.00 28.94 -0.346 N +ATOM 1049 CA TYR A 113 -22.190 -14.439 -14.097 1.00 29.21 0.180 C +ATOM 1050 C TYR A 113 -20.809 -15.087 -13.881 1.00 30.35 0.241 C +ATOM 1051 O TYR A 113 -19.806 -14.374 -13.893 1.00 29.70 -0.271 OA +ATOM 1052 CB TYR A 113 -22.940 -14.212 -12.769 1.00 29.26 0.073 C +ATOM 1053 CG TYR A 113 -22.236 -13.286 -11.795 1.00 29.10 -0.056 A +ATOM 1054 CD1 TYR A 113 -22.437 -11.893 -11.883 1.00 29.44 0.010 A +ATOM 1055 CD2 TYR A 113 -21.364 -13.805 -10.815 1.00 29.41 0.010 A +ATOM 1056 CE1 TYR A 113 -21.767 -11.024 -11.001 1.00 30.24 0.037 A +ATOM 1057 CE2 TYR A 113 -20.688 -12.937 -9.937 1.00 29.81 0.037 A +ATOM 1058 CZ TYR A 113 -20.887 -11.546 -10.033 1.00 30.62 0.065 A +ATOM 1059 OH TYR A 113 -20.226 -10.706 -9.187 1.00 31.00 -0.361 OA +ATOM 1060 H TYR A 113 -23.916 -15.534 -14.639 1.00 28.94 0.163 HD +ATOM 1061 HH TYR A 113 -19.621 -11.175 -8.608 1.00 31.00 0.217 HD +ATOM 1062 N VAL A 114 -20.785 -16.424 -13.732 1.00 31.56 -0.346 N +ATOM 1063 CA VAL A 114 -19.560 -17.214 -13.601 1.00 32.02 0.180 C +ATOM 1064 C VAL A 114 -18.744 -17.272 -14.907 1.00 33.54 0.241 C +ATOM 1065 O VAL A 114 -17.520 -17.174 -14.833 1.00 33.92 -0.271 OA +ATOM 1066 CB VAL A 114 -19.851 -18.657 -13.098 1.00 31.05 0.009 C +ATOM 1067 CG1 VAL A 114 -18.632 -19.603 -13.137 1.00 31.01 0.012 C +ATOM 1068 CG2 VAL A 114 -20.406 -18.621 -11.666 1.00 31.33 0.012 C +ATOM 1069 H VAL A 114 -21.654 -16.941 -13.730 1.00 31.56 0.163 HD +ATOM 1070 N CYS A 115 -19.419 -17.376 -16.068 1.00 34.66 -0.345 N +ATOM 1071 CA CYS A 115 -18.786 -17.331 -17.392 1.00 36.50 0.185 C +ATOM 1072 C CYS A 115 -18.005 -16.022 -17.615 1.00 38.85 0.241 C +ATOM 1073 O CYS A 115 -16.888 -16.093 -18.123 1.00 40.01 -0.271 OA +ATOM 1074 CB CYS A 115 -19.783 -17.565 -18.546 1.00 36.93 0.105 C +ATOM 1075 SG CYS A 115 -20.239 -19.318 -18.637 1.00 34.97 -0.180 SA +ATOM 1076 H CYS A 115 -20.427 -17.468 -16.057 1.00 34.66 0.163 HD +ATOM 1077 HG CYS A 115 -19.047 -19.747 -19.062 1.00 34.97 0.101 HD +ATOM 1078 N ASP A 116 -18.564 -14.882 -17.169 1.00 40.96 -0.345 N +ATOM 1079 CA ASP A 116 -17.925 -13.560 -17.187 1.00 41.98 0.186 C +ATOM 1080 C ASP A 116 -16.681 -13.479 -16.284 1.00 41.13 0.241 C +ATOM 1081 O ASP A 116 -15.638 -13.049 -16.776 1.00 42.96 -0.271 OA +ATOM 1082 CB ASP A 116 -18.885 -12.395 -16.835 1.00 43.89 0.147 C +ATOM 1083 CG ASP A 116 -20.191 -12.300 -17.642 1.00 45.94 0.175 C +ATOM 1084 OD1 ASP A 116 -20.229 -12.791 -18.793 1.00 47.28 -0.648 OA +ATOM 1085 OD2 ASP A 116 -21.110 -11.622 -17.133 1.00 47.53 -0.648 OA +ATOM 1086 H ASP A 116 -19.496 -14.912 -16.776 1.00 40.96 0.163 HD +ATOM 1087 N LEU A 117 -16.805 -13.907 -15.007 1.00 37.96 -0.346 N +ATOM 1088 CA LEU A 117 -15.726 -13.925 -14.000 1.00 36.77 0.177 C +ATOM 1089 C LEU A 117 -14.455 -14.636 -14.488 1.00 38.38 0.241 C +ATOM 1090 O LEU A 117 -13.354 -14.139 -14.253 1.00 37.75 -0.271 OA +ATOM 1091 CB LEU A 117 -16.192 -14.626 -12.697 1.00 35.49 0.038 C +ATOM 1092 CG LEU A 117 -17.085 -13.799 -11.752 1.00 35.82 -0.020 C +ATOM 1093 CD1 LEU A 117 -17.652 -14.703 -10.633 1.00 34.03 0.009 C +ATOM 1094 CD2 LEU A 117 -16.342 -12.569 -11.187 1.00 35.76 0.009 C +ATOM 1095 H LEU A 117 -17.706 -14.242 -14.692 1.00 37.96 0.163 HD +ATOM 1096 N GLU A 118 -14.653 -15.774 -15.167 1.00 39.40 -0.346 N +ATOM 1097 CA GLU A 118 -13.610 -16.638 -15.705 1.00 40.53 0.177 C +ATOM 1098 C GLU A 118 -12.860 -16.079 -16.923 1.00 41.75 0.240 C +ATOM 1099 O GLU A 118 -11.758 -16.556 -17.192 1.00 41.46 -0.271 OA +ATOM 1100 CB GLU A 118 -14.221 -18.025 -15.962 1.00 40.06 0.045 C +ATOM 1101 CG GLU A 118 -14.593 -18.744 -14.644 1.00 38.55 0.116 C +ATOM 1102 CD GLU A 118 -15.371 -20.054 -14.794 1.00 37.77 0.172 C +ATOM 1103 OE1 GLU A 118 -15.840 -20.358 -15.914 1.00 36.50 -0.648 OA +ATOM 1104 OE2 GLU A 118 -15.491 -20.745 -13.759 1.00 38.77 -0.648 OA +ATOM 1105 H GLU A 118 -15.601 -16.103 -15.299 1.00 39.40 0.163 HD +ATOM 1106 N GLY A 119 -13.427 -15.064 -17.595 1.00 43.20 -0.351 N +ATOM 1107 CA GLY A 119 -12.809 -14.376 -18.727 1.00 45.22 0.225 C +ATOM 1108 C GLY A 119 -13.618 -14.563 -20.018 1.00 45.80 0.236 C +ATOM 1109 O GLY A 119 -13.098 -14.258 -21.090 1.00 44.70 -0.272 OA +ATOM 1110 H GLY A 119 -14.313 -14.700 -17.271 1.00 43.20 0.163 HD +ATOM 1111 N ASN A 120 -14.866 -15.064 -19.932 1.00 47.22 -0.346 N +ATOM 1112 CA ASN A 120 -15.846 -15.200 -21.021 1.00 48.25 0.185 C +ATOM 1113 C ASN A 120 -15.428 -16.152 -22.165 1.00 48.84 0.241 C +ATOM 1114 O ASN A 120 -16.014 -16.075 -23.245 1.00 48.10 -0.271 OA +ATOM 1115 CB ASN A 120 -16.280 -13.801 -21.550 1.00 47.96 0.137 C +ATOM 1116 CG ASN A 120 -17.795 -13.607 -21.701 1.00 47.27 0.217 C +ATOM 1117 OD1 ASN A 120 -18.319 -12.559 -21.337 1.00 46.65 -0.274 OA +ATOM 1118 ND2 ASN A 120 -18.507 -14.589 -22.260 1.00 47.35 -0.370 N +ATOM 1119 H ASN A 120 -15.224 -15.313 -19.019 1.00 47.22 0.163 HD +ATOM 1120 2HD2 ASN A 120 -19.506 -14.487 -22.359 1.00 47.35 0.159 HD +ATOM 1121 1HD2 ASN A 120 -18.051 -15.433 -22.577 1.00 47.35 0.159 HD +ATOM 1122 N ARG A 121 -14.449 -17.041 -21.908 1.00 50.24 -0.346 N +ATOM 1123 CA ARG A 121 -13.923 -18.027 -22.860 1.00 52.03 0.176 C +ATOM 1124 C ARG A 121 -14.999 -18.995 -23.368 1.00 52.69 0.241 C +ATOM 1125 O ARG A 121 -15.128 -19.175 -24.578 1.00 52.90 -0.271 OA +ATOM 1126 CB ARG A 121 -12.739 -18.818 -22.252 1.00 52.71 0.036 C +ATOM 1127 CG ARG A 121 -12.923 -19.343 -20.806 1.00 54.09 0.023 C +ATOM 1128 CD ARG A 121 -12.396 -18.421 -19.692 1.00 55.27 0.138 C +ATOM 1129 NE ARG A 121 -10.921 -18.381 -19.641 1.00 56.58 -0.227 N +ATOM 1130 CZ ARG A 121 -10.070 -17.482 -20.178 1.00 56.17 0.665 C +ATOM 1131 NH1 ARG A 121 -10.469 -16.411 -20.881 1.00 56.07 -0.235 N +ATOM 1132 NH2 ARG A 121 -8.757 -17.669 -19.997 1.00 55.58 -0.235 N +ATOM 1133 H ARG A 121 -14.035 -17.044 -20.989 1.00 50.24 0.163 HD +ATOM 1134 HE ARG A 121 -10.511 -19.152 -19.134 1.00 56.58 0.177 HD +ATOM 1135 HH12 ARG A 121 -9.795 -15.758 -21.254 1.00 56.07 0.174 HD +ATOM 1136 HH11 ARG A 121 -11.454 -16.232 -21.018 1.00 56.07 0.174 HD +ATOM 1137 HH22 ARG A 121 -8.089 -17.014 -20.377 1.00 55.58 0.174 HD +ATOM 1138 HH21 ARG A 121 -8.421 -18.459 -19.467 1.00 55.58 0.174 HD +ATOM 1139 N VAL A 122 -15.747 -19.572 -22.420 1.00 52.32 -0.346 N +ATOM 1140 CA VAL A 122 -16.832 -20.507 -22.659 1.00 50.99 0.180 C +ATOM 1141 C VAL A 122 -18.163 -19.783 -22.420 1.00 50.27 0.241 C +ATOM 1142 O VAL A 122 -18.229 -18.835 -21.633 1.00 50.43 -0.271 OA +ATOM 1143 CB VAL A 122 -16.733 -21.732 -21.701 1.00 51.95 0.009 C +ATOM 1144 CG1 VAL A 122 -15.390 -22.466 -21.870 1.00 52.22 0.012 C +ATOM 1145 CG2 VAL A 122 -17.002 -21.446 -20.207 1.00 53.30 0.012 C +ATOM 1146 H VAL A 122 -15.590 -19.330 -21.453 1.00 52.32 0.163 HD +ATOM 1147 N LYS A 123 -19.201 -20.263 -23.113 1.00 49.51 -0.346 N +ATOM 1148 CA LYS A 123 -20.570 -19.778 -22.972 1.00 48.95 0.176 C +ATOM 1149 C LYS A 123 -21.357 -20.706 -22.042 1.00 47.39 0.240 C +ATOM 1150 O LYS A 123 -20.896 -21.808 -21.740 1.00 47.32 -0.271 OA +ATOM 1151 CB LYS A 123 -21.202 -19.665 -24.372 1.00 50.02 0.035 C +ATOM 1152 CG LYS A 123 -20.441 -18.655 -25.248 1.00 51.55 0.004 C +ATOM 1153 CD LYS A 123 -21.175 -18.278 -26.544 1.00 52.46 0.027 C +ATOM 1154 CE LYS A 123 -20.346 -17.382 -27.484 1.00 53.34 0.229 C +ATOM 1155 NZ LYS A 123 -19.997 -16.081 -26.880 1.00 53.09 -0.079 N +ATOM 1156 H LYS A 123 -19.068 -21.052 -23.729 1.00 49.51 0.163 HD +ATOM 1157 HZ1 LYS A 123 -19.447 -16.234 -26.046 1.00 53.09 0.274 HD +ATOM 1158 HZ2 LYS A 123 -19.461 -15.535 -27.538 1.00 53.09 0.274 HD +ATOM 1159 HZ3 LYS A 123 -20.842 -15.582 -26.639 1.00 53.09 0.274 HD +ATOM 1160 N GLY A 124 -22.527 -20.219 -21.594 1.00 45.57 -0.351 N +ATOM 1161 CA GLY A 124 -23.412 -20.884 -20.637 1.00 43.84 0.225 C +ATOM 1162 C GLY A 124 -23.739 -22.345 -20.998 1.00 43.44 0.238 C +ATOM 1163 O GLY A 124 -23.510 -23.202 -20.150 1.00 43.35 -0.272 OA +ATOM 1164 H GLY A 124 -22.814 -19.299 -21.896 1.00 45.57 0.163 HD +ATOM 1165 N PRO A 125 -24.168 -22.669 -22.240 1.00 42.42 -0.337 N +ATOM 1166 CA PRO A 125 -24.368 -24.059 -22.695 1.00 41.02 0.179 C +ATOM 1167 C PRO A 125 -23.174 -25.020 -22.531 1.00 40.77 0.241 C +ATOM 1168 O PRO A 125 -23.404 -26.167 -22.151 1.00 41.55 -0.271 OA +ATOM 1169 CB PRO A 125 -24.791 -23.906 -24.164 1.00 40.44 0.037 C +ATOM 1170 CG PRO A 125 -25.471 -22.548 -24.211 1.00 40.19 0.022 C +ATOM 1171 CD PRO A 125 -24.628 -21.717 -23.253 1.00 40.66 0.127 C +ATOM 1172 N GLU A 126 -21.937 -24.549 -22.778 1.00 40.29 -0.346 N +ATOM 1173 CA GLU A 126 -20.733 -25.371 -22.614 1.00 39.21 0.177 C +ATOM 1174 C GLU A 126 -20.302 -25.487 -21.136 1.00 38.35 0.241 C +ATOM 1175 O GLU A 126 -19.795 -26.539 -20.747 1.00 37.73 -0.271 OA +ATOM 1176 CB GLU A 126 -19.581 -24.831 -23.487 1.00 39.40 0.045 C +ATOM 1177 CG GLU A 126 -18.505 -25.921 -23.736 1.00 41.32 0.116 C +ATOM 1178 CD GLU A 126 -17.070 -25.434 -23.977 1.00 42.50 0.172 C +ATOM 1179 OE1 GLU A 126 -16.884 -24.257 -24.356 1.00 42.43 -0.648 OA +ATOM 1180 OE2 GLU A 126 -16.166 -26.275 -23.773 1.00 40.54 -0.648 OA +ATOM 1181 H GLU A 126 -21.799 -23.590 -23.061 1.00 40.29 0.163 HD +ATOM 1182 N LYS A 127 -20.536 -24.433 -20.333 1.00 37.16 -0.346 N +ATOM 1183 CA LYS A 127 -20.311 -24.407 -18.884 1.00 35.65 0.176 C +ATOM 1184 C LYS A 127 -21.183 -25.436 -18.143 1.00 35.14 0.241 C +ATOM 1185 O LYS A 127 -20.663 -26.167 -17.299 1.00 33.18 -0.271 OA +ATOM 1186 CB LYS A 127 -20.521 -22.958 -18.371 1.00 34.92 0.035 C +ATOM 1187 CG LYS A 127 -20.520 -22.713 -16.842 1.00 36.18 0.004 C +ATOM 1188 CD LYS A 127 -19.152 -22.434 -16.214 1.00 35.84 0.027 C +ATOM 1189 CE LYS A 127 -18.107 -23.521 -16.467 1.00 36.70 0.229 C +ATOM 1190 NZ LYS A 127 -16.904 -23.261 -15.679 1.00 36.05 -0.079 N +ATOM 1191 H LYS A 127 -20.936 -23.594 -20.732 1.00 37.16 0.163 HD +ATOM 1192 HZ1 LYS A 127 -17.109 -23.353 -14.692 1.00 36.05 0.274 HD +ATOM 1193 HZ2 LYS A 127 -16.188 -23.929 -15.939 1.00 36.05 0.274 HD +ATOM 1194 HZ3 LYS A 127 -16.562 -22.323 -15.860 1.00 36.05 0.274 HD +ATOM 1195 N GLU A 128 -22.479 -25.485 -18.498 1.00 35.18 -0.346 N +ATOM 1196 CA GLU A 128 -23.443 -26.440 -17.956 1.00 35.25 0.177 C +ATOM 1197 C GLU A 128 -23.153 -27.889 -18.376 1.00 35.01 0.241 C +ATOM 1198 O GLU A 128 -23.307 -28.778 -17.540 1.00 33.11 -0.271 OA +ATOM 1199 CB GLU A 128 -24.881 -26.058 -18.353 1.00 35.15 0.045 C +ATOM 1200 CG GLU A 128 -25.361 -24.680 -17.848 1.00 35.63 0.116 C +ATOM 1201 CD GLU A 128 -26.809 -24.316 -18.237 1.00 36.34 0.172 C +ATOM 1202 OE1 GLU A 128 -27.548 -25.198 -18.734 1.00 37.61 -0.648 OA +ATOM 1203 OE2 GLU A 128 -27.168 -23.139 -18.017 1.00 36.54 -0.648 OA +ATOM 1204 H GLU A 128 -22.831 -24.839 -19.193 1.00 35.18 0.163 HD +ATOM 1205 N GLU A 129 -22.719 -28.102 -19.634 1.00 37.52 -0.346 N +ATOM 1206 CA GLU A 129 -22.356 -29.423 -20.156 1.00 38.25 0.177 C +ATOM 1207 C GLU A 129 -21.129 -30.015 -19.445 1.00 37.04 0.241 C +ATOM 1208 O GLU A 129 -21.145 -31.195 -19.096 1.00 37.47 -0.271 OA +ATOM 1209 CB GLU A 129 -22.127 -29.353 -21.684 1.00 40.81 0.045 C +ATOM 1210 CG GLU A 129 -21.924 -30.725 -22.371 1.00 43.42 0.116 C +ATOM 1211 CD GLU A 129 -23.163 -31.626 -22.263 1.00 45.27 0.172 C +ATOM 1212 OE1 GLU A 129 -24.199 -31.244 -22.850 1.00 45.61 -0.648 OA +ATOM 1213 OE2 GLU A 129 -23.066 -32.672 -21.581 1.00 47.40 -0.648 OA +ATOM 1214 H GLU A 129 -22.621 -27.324 -20.271 1.00 37.52 0.163 HD +ATOM 1215 N LYS A 130 -20.108 -29.169 -19.219 1.00 36.00 -0.346 N +ATOM 1216 CA LYS A 130 -18.884 -29.528 -18.511 1.00 35.63 0.176 C +ATOM 1217 C LYS A 130 -19.125 -29.910 -17.040 1.00 34.79 0.241 C +ATOM 1218 O LYS A 130 -18.469 -30.833 -16.558 1.00 35.53 -0.271 OA +ATOM 1219 CB LYS A 130 -17.842 -28.406 -18.686 1.00 36.97 0.035 C +ATOM 1220 CG LYS A 130 -16.488 -28.707 -18.018 1.00 38.41 0.004 C +ATOM 1221 CD LYS A 130 -15.310 -28.047 -18.742 1.00 39.45 0.027 C +ATOM 1222 CE LYS A 130 -13.982 -28.288 -18.011 1.00 41.29 0.229 C +ATOM 1223 NZ LYS A 130 -12.849 -27.662 -18.711 1.00 43.03 -0.079 N +ATOM 1224 H LYS A 130 -20.169 -28.215 -19.549 1.00 36.00 0.163 HD +ATOM 1225 HZ1 LYS A 130 -12.988 -26.659 -18.723 1.00 43.03 0.274 HD +ATOM 1226 HZ2 LYS A 130 -11.992 -27.865 -18.218 1.00 43.03 0.274 HD +ATOM 1227 HZ3 LYS A 130 -12.791 -28.009 -19.658 1.00 43.03 0.274 HD +ATOM 1228 N LEU A 131 -20.092 -29.248 -16.380 1.00 33.73 -0.346 N +ATOM 1229 CA LEU A 131 -20.531 -29.594 -15.029 1.00 31.78 0.177 C +ATOM 1230 C LEU A 131 -21.292 -30.932 -14.977 1.00 32.46 0.241 C +ATOM 1231 O LEU A 131 -21.009 -31.727 -14.086 1.00 33.67 -0.271 OA +ATOM 1232 CB LEU A 131 -21.337 -28.429 -14.413 1.00 29.93 0.038 C +ATOM 1233 CG LEU A 131 -21.870 -28.664 -12.977 1.00 29.65 -0.020 C +ATOM 1234 CD1 LEU A 131 -20.768 -29.014 -11.964 1.00 29.51 0.009 C +ATOM 1235 CD2 LEU A 131 -22.707 -27.472 -12.485 1.00 29.11 0.009 C +ATOM 1236 H LEU A 131 -20.588 -28.496 -16.839 1.00 33.73 0.163 HD +ATOM 1237 N ARG A 132 -22.212 -31.178 -15.926 1.00 31.82 -0.346 N +ATOM 1238 CA ARG A 132 -22.976 -32.430 -16.026 1.00 32.71 0.176 C +ATOM 1239 C ARG A 132 -22.086 -33.667 -16.239 1.00 35.12 0.241 C +ATOM 1240 O ARG A 132 -22.354 -34.700 -15.627 1.00 37.51 -0.271 OA +ATOM 1241 CB ARG A 132 -24.032 -32.317 -17.140 1.00 31.51 0.036 C +ATOM 1242 CG ARG A 132 -25.188 -31.381 -16.763 1.00 30.80 0.023 C +ATOM 1243 CD ARG A 132 -26.177 -31.159 -17.915 1.00 29.34 0.138 C +ATOM 1244 NE ARG A 132 -27.217 -30.189 -17.534 1.00 30.61 -0.227 N +ATOM 1245 CZ ARG A 132 -27.593 -29.068 -18.176 1.00 31.45 0.665 C +ATOM 1246 NH1 ARG A 132 -27.051 -28.684 -19.339 1.00 31.81 -0.235 N +ATOM 1247 NH2 ARG A 132 -28.546 -28.304 -17.629 1.00 31.86 -0.235 N +ATOM 1248 H ARG A 132 -22.399 -30.481 -16.635 1.00 31.82 0.163 HD +ATOM 1249 HE ARG A 132 -27.715 -30.414 -16.682 1.00 30.61 0.177 HD +ATOM 1250 HH12 ARG A 132 -27.330 -27.814 -19.772 1.00 31.81 0.174 HD +ATOM 1251 HH11 ARG A 132 -26.340 -29.247 -19.785 1.00 31.81 0.174 HD +ATOM 1252 HH22 ARG A 132 -28.797 -27.422 -18.057 1.00 31.86 0.174 HD +ATOM 1253 HH21 ARG A 132 -28.969 -28.566 -16.750 1.00 31.86 0.174 HD +ATOM 1254 N GLN A 133 -21.024 -33.524 -17.050 1.00 35.92 -0.346 N +ATOM 1255 CA GLN A 133 -20.000 -34.551 -17.244 1.00 36.38 0.177 C +ATOM 1256 C GLN A 133 -19.010 -34.690 -16.078 1.00 36.13 0.241 C +ATOM 1257 O GLN A 133 -18.431 -35.766 -15.941 1.00 37.35 -0.271 OA +ATOM 1258 CB GLN A 133 -19.286 -34.335 -18.591 1.00 38.82 0.044 C +ATOM 1259 CG GLN A 133 -20.142 -34.858 -19.756 1.00 42.32 0.105 C +ATOM 1260 CD GLN A 133 -19.570 -34.540 -21.135 1.00 45.05 0.215 C +ATOM 1261 OE1 GLN A 133 -18.358 -34.495 -21.332 1.00 45.97 -0.274 OA +ATOM 1262 NE2 GLN A 133 -20.456 -34.346 -22.112 1.00 45.36 -0.370 N +ATOM 1263 H GLN A 133 -20.882 -32.648 -17.536 1.00 35.92 0.163 HD +ATOM 1264 2HE2 GLN A 133 -20.139 -34.150 -23.049 1.00 45.36 0.159 HD +ATOM 1265 1HE2 GLN A 133 -21.447 -34.325 -21.910 1.00 45.36 0.159 HD +ATOM 1266 N ALA A 134 -18.847 -33.642 -15.251 1.00 34.37 -0.346 N +ATOM 1267 CA ALA A 134 -18.046 -33.693 -14.029 1.00 33.18 0.172 C +ATOM 1268 C ALA A 134 -18.762 -34.452 -12.903 1.00 33.90 0.240 C +ATOM 1269 O ALA A 134 -18.118 -35.279 -12.263 1.00 32.83 -0.271 OA +ATOM 1270 CB ALA A 134 -17.649 -32.279 -13.579 1.00 33.25 0.042 C +ATOM 1271 H ALA A 134 -19.341 -32.778 -15.429 1.00 34.37 0.163 HD +ATOM 1272 N VAL A 135 -20.066 -34.181 -12.695 1.00 34.67 -0.346 N +ATOM 1273 CA VAL A 135 -20.880 -34.808 -11.650 1.00 34.07 0.180 C +ATOM 1274 C VAL A 135 -21.141 -36.295 -11.977 1.00 35.52 0.241 C +ATOM 1275 O VAL A 135 -21.943 -36.595 -12.861 1.00 35.34 -0.271 OA +ATOM 1276 CB VAL A 135 -22.222 -34.062 -11.392 1.00 33.70 0.009 C +ATOM 1277 CG1 VAL A 135 -23.096 -34.750 -10.320 1.00 31.69 0.012 C +ATOM 1278 CG2 VAL A 135 -21.986 -32.605 -10.947 1.00 32.46 0.012 C +ATOM 1279 H VAL A 135 -20.531 -33.491 -13.270 1.00 34.67 0.163 HD +ATOM 1280 N LYS A 136 -20.413 -37.183 -11.280 1.00 37.63 -0.346 N +ATOM 1281 CA LYS A 136 -20.416 -38.629 -11.506 1.00 38.60 0.176 C +ATOM 1282 C LYS A 136 -21.455 -39.375 -10.663 1.00 38.63 0.241 C +ATOM 1283 O LYS A 136 -21.972 -40.386 -11.137 1.00 41.22 -0.271 OA +ATOM 1284 CB LYS A 136 -19.016 -39.212 -11.209 1.00 39.86 0.035 C +ATOM 1285 CG LYS A 136 -17.892 -38.751 -12.151 1.00 40.57 0.004 C +ATOM 1286 CD LYS A 136 -18.240 -38.885 -13.648 1.00 40.92 0.027 C +ATOM 1287 CE LYS A 136 -17.029 -38.782 -14.587 1.00 43.15 0.229 C +ATOM 1288 NZ LYS A 136 -16.394 -37.456 -14.541 1.00 43.72 -0.079 N +ATOM 1289 H LYS A 136 -19.780 -36.846 -10.566 1.00 37.63 0.163 HD +ATOM 1290 HZ1 LYS A 136 -17.065 -36.758 -14.837 1.00 43.72 0.274 HD +ATOM 1291 HZ2 LYS A 136 -16.090 -37.247 -13.601 1.00 43.72 0.274 HD +ATOM 1292 HZ3 LYS A 136 -15.598 -37.434 -15.162 1.00 43.72 0.274 HD +ATOM 1293 N GLN A 137 -21.712 -38.899 -9.435 1.00 36.31 -0.346 N +ATOM 1294 CA GLN A 137 -22.621 -39.545 -8.490 1.00 34.08 0.177 C +ATOM 1295 C GLN A 137 -23.421 -38.496 -7.716 1.00 32.84 0.241 C +ATOM 1296 O GLN A 137 -22.942 -37.382 -7.499 1.00 32.73 -0.271 OA +ATOM 1297 CB GLN A 137 -21.843 -40.445 -7.504 1.00 35.81 0.044 C +ATOM 1298 CG GLN A 137 -21.090 -41.618 -8.157 1.00 37.47 0.105 C +ATOM 1299 CD GLN A 137 -20.573 -42.611 -7.116 1.00 39.07 0.215 C +ATOM 1300 OE1 GLN A 137 -21.354 -43.193 -6.367 1.00 38.50 -0.274 OA +ATOM 1301 NE2 GLN A 137 -19.257 -42.827 -7.075 1.00 39.51 -0.370 N +ATOM 1302 H GLN A 137 -21.266 -38.051 -9.116 1.00 36.31 0.163 HD +ATOM 1303 2HE2 GLN A 137 -18.876 -43.482 -6.407 1.00 39.51 0.159 HD +ATOM 1304 1HE2 GLN A 137 -18.636 -42.345 -7.708 1.00 39.51 0.159 HD +ATOM 1305 N VAL A 138 -24.620 -38.919 -7.291 1.00 30.66 -0.346 N +ATOM 1306 CA VAL A 138 -25.534 -38.158 -6.454 1.00 27.77 0.180 C +ATOM 1307 C VAL A 138 -25.913 -39.078 -5.278 1.00 26.49 0.241 C +ATOM 1308 O VAL A 138 -26.767 -39.952 -5.439 1.00 24.80 -0.271 OA +ATOM 1309 CB VAL A 138 -26.805 -37.730 -7.243 1.00 28.26 0.009 C +ATOM 1310 CG1 VAL A 138 -27.778 -36.896 -6.394 1.00 28.34 0.012 C +ATOM 1311 CG2 VAL A 138 -26.452 -36.947 -8.520 1.00 27.90 0.012 C +ATOM 1312 H VAL A 138 -24.926 -39.853 -7.522 1.00 30.66 0.163 HD +ATOM 1313 N LEU A 139 -25.205 -38.922 -4.147 1.00 26.11 -0.346 N +ATOM 1314 CA LEU A 139 -25.285 -39.833 -3.000 1.00 25.41 0.177 C +ATOM 1315 C LEU A 139 -26.024 -39.193 -1.821 1.00 25.38 0.241 C +ATOM 1316 O LEU A 139 -25.993 -37.978 -1.652 1.00 27.04 -0.271 OA +ATOM 1317 CB LEU A 139 -23.859 -40.212 -2.540 1.00 25.48 0.038 C +ATOM 1318 CG LEU A 139 -23.015 -40.964 -3.587 1.00 25.65 -0.020 C +ATOM 1319 CD1 LEU A 139 -21.571 -41.124 -3.087 1.00 24.61 0.009 C +ATOM 1320 CD2 LEU A 139 -23.640 -42.316 -3.984 1.00 24.76 0.009 C +ATOM 1321 H LEU A 139 -24.529 -38.173 -4.080 1.00 26.11 0.163 HD +ATOM 1322 N LYS A 140 -26.623 -40.042 -0.974 1.00 26.33 -0.346 N +ATOM 1323 CA LYS A 140 -27.118 -39.652 0.344 1.00 27.19 0.176 C +ATOM 1324 C LYS A 140 -25.924 -39.431 1.296 1.00 26.18 0.241 C +ATOM 1325 O LYS A 140 -24.972 -40.213 1.236 1.00 26.46 -0.271 OA +ATOM 1326 CB LYS A 140 -28.071 -40.763 0.840 1.00 28.29 0.035 C +ATOM 1327 CG LYS A 140 -28.786 -40.496 2.180 1.00 28.95 0.004 C +ATOM 1328 CD LYS A 140 -29.690 -39.249 2.205 1.00 30.59 0.027 C +ATOM 1329 CE LYS A 140 -30.879 -39.259 1.226 1.00 32.64 0.229 C +ATOM 1330 NZ LYS A 140 -31.926 -40.206 1.646 1.00 32.32 -0.079 N +ATOM 1331 H LYS A 140 -26.607 -41.033 -1.167 1.00 26.33 0.163 HD +ATOM 1332 HZ1 LYS A 140 -32.677 -40.191 0.969 1.00 32.32 0.274 HD +ATOM 1333 HZ2 LYS A 140 -31.539 -41.138 1.689 1.00 32.32 0.274 HD +ATOM 1334 HZ3 LYS A 140 -32.280 -39.941 2.554 1.00 32.32 0.274 HD +ATOM 1335 N CYS A 141 -25.991 -38.402 2.161 1.00 25.25 -0.345 N +ATOM 1336 CA CYS A 141 -24.957 -38.167 3.174 1.00 25.83 0.185 C +ATOM 1337 C CYS A 141 -25.517 -37.629 4.491 1.00 25.44 0.241 C +ATOM 1338 O CYS A 141 -26.597 -37.053 4.508 1.00 25.97 -0.271 OA +ATOM 1339 CB CYS A 141 -23.767 -37.323 2.663 1.00 25.77 0.105 C +ATOM 1340 SG CYS A 141 -24.027 -35.521 2.764 1.00 30.37 -0.180 SA +ATOM 1341 H CYS A 141 -26.785 -37.776 2.165 1.00 25.25 0.163 HD +ATOM 1342 HG CYS A 141 -23.107 -35.202 1.843 1.00 30.37 0.101 HD +ATOM 1343 N ASP A 142 -24.725 -37.790 5.560 1.00 24.37 -0.345 N +ATOM 1344 CA ASP A 142 -25.040 -37.317 6.899 1.00 24.74 0.186 C +ATOM 1345 C ASP A 142 -23.721 -36.933 7.583 1.00 26.38 0.241 C +ATOM 1346 O ASP A 142 -22.983 -37.819 8.002 1.00 27.79 -0.271 OA +ATOM 1347 CB ASP A 142 -25.857 -38.375 7.681 1.00 24.32 0.147 C +ATOM 1348 CG ASP A 142 -26.445 -37.955 9.039 1.00 24.43 0.175 C +ATOM 1349 OD1 ASP A 142 -26.129 -36.857 9.552 1.00 24.69 -0.648 OA +ATOM 1350 OD2 ASP A 142 -27.199 -38.789 9.581 1.00 25.27 -0.648 OA +ATOM 1351 H ASP A 142 -23.852 -38.293 5.461 1.00 24.37 0.163 HD +ATOM 1352 N VAL A 143 -23.458 -35.623 7.715 1.00 26.48 -0.346 N +ATOM 1353 CA VAL A 143 -22.230 -35.083 8.314 1.00 26.98 0.180 C +ATOM 1354 C VAL A 143 -22.003 -35.464 9.794 1.00 28.00 0.241 C +ATOM 1355 O VAL A 143 -20.854 -35.484 10.226 1.00 28.64 -0.271 OA +ATOM 1356 CB VAL A 143 -22.158 -33.536 8.197 1.00 25.91 0.009 C +ATOM 1357 CG1 VAL A 143 -22.171 -33.096 6.728 1.00 25.47 0.012 C +ATOM 1358 CG2 VAL A 143 -23.208 -32.764 9.024 1.00 25.87 0.012 C +ATOM 1359 H VAL A 143 -24.127 -34.945 7.375 1.00 26.48 0.163 HD +ATOM 1360 N THR A 144 -23.079 -35.798 10.527 1.00 27.70 -0.344 N +ATOM 1361 CA THR A 144 -23.038 -36.205 11.934 1.00 28.47 0.205 C +ATOM 1362 C THR A 144 -22.778 -37.722 12.138 1.00 30.58 0.243 C +ATOM 1363 O THR A 144 -22.776 -38.172 13.285 1.00 31.11 -0.271 OA +ATOM 1364 CB THR A 144 -24.338 -35.777 12.671 1.00 27.34 0.146 C +ATOM 1365 OG1 THR A 144 -25.424 -36.643 12.414 1.00 26.91 -0.393 OA +ATOM 1366 CG2 THR A 144 -24.765 -34.324 12.400 1.00 26.52 0.042 C +ATOM 1367 H THR A 144 -23.993 -35.794 10.092 1.00 27.70 0.163 HD +ATOM 1368 HG1 THR A 144 -25.628 -36.611 11.471 1.00 26.91 0.210 HD +ATOM 1369 N GLN A 145 -22.529 -38.469 11.047 1.00 32.85 -0.346 N +ATOM 1370 CA GLN A 145 -22.091 -39.867 11.054 1.00 34.49 0.177 C +ATOM 1371 C GLN A 145 -20.597 -39.949 10.730 1.00 35.38 0.241 C +ATOM 1372 O GLN A 145 -20.141 -39.247 9.828 1.00 36.10 -0.271 OA +ATOM 1373 CB GLN A 145 -22.895 -40.661 9.999 1.00 34.27 0.044 C +ATOM 1374 CG GLN A 145 -24.375 -40.867 10.366 1.00 35.38 0.105 C +ATOM 1375 CD GLN A 145 -24.568 -42.004 11.367 1.00 36.76 0.215 C +ATOM 1376 OE1 GLN A 145 -24.652 -43.166 10.978 1.00 38.03 -0.274 OA +ATOM 1377 NE2 GLN A 145 -24.636 -41.678 12.659 1.00 36.87 -0.370 N +ATOM 1378 H GLN A 145 -22.555 -38.029 10.136 1.00 32.85 0.163 HD +ATOM 1379 2HE2 GLN A 145 -24.764 -42.399 13.354 1.00 36.87 0.159 HD +ATOM 1380 1HE2 GLN A 145 -24.557 -40.714 12.950 1.00 36.87 0.159 HD +ATOM 1381 N SER A 146 -19.882 -40.845 11.437 1.00 35.94 -0.344 N +ATOM 1382 CA SER A 146 -18.456 -41.159 11.251 1.00 35.72 0.200 C +ATOM 1383 C SER A 146 -18.072 -41.636 9.836 1.00 36.00 0.243 C +ATOM 1384 O SER A 146 -16.929 -41.439 9.426 1.00 35.40 -0.271 OA +ATOM 1385 CB SER A 146 -18.014 -42.144 12.350 1.00 34.37 0.199 C +ATOM 1386 OG SER A 146 -18.615 -43.416 12.197 1.00 35.88 -0.398 OA +ATOM 1387 H SER A 146 -20.349 -41.395 12.143 1.00 35.94 0.163 HD +ATOM 1388 HG SER A 146 -18.197 -43.868 11.459 1.00 35.88 0.209 HD +ATOM 1389 N GLN A 147 -19.052 -42.194 9.111 1.00 37.01 -0.346 N +ATOM 1390 CA GLN A 147 -18.998 -42.441 7.680 1.00 38.42 0.177 C +ATOM 1391 C GLN A 147 -20.142 -41.642 7.044 1.00 37.39 0.243 C +ATOM 1392 O GLN A 147 -21.263 -42.154 7.010 1.00 36.23 -0.271 OA +ATOM 1393 CB GLN A 147 -19.138 -43.946 7.403 1.00 39.60 0.044 C +ATOM 1394 CG GLN A 147 -17.904 -44.752 7.839 1.00 40.85 0.105 C +ATOM 1395 CD GLN A 147 -17.956 -46.183 7.308 1.00 41.27 0.215 C +ATOM 1396 OE1 GLN A 147 -18.974 -46.860 7.427 1.00 40.35 -0.274 OA +ATOM 1397 NE2 GLN A 147 -16.850 -46.657 6.732 1.00 41.13 -0.370 N +ATOM 1398 H GLN A 147 -19.958 -42.323 9.538 1.00 37.01 0.163 HD +ATOM 1399 2HE2 GLN A 147 -16.835 -47.601 6.375 1.00 41.13 0.159 HD +ATOM 1400 1HE2 GLN A 147 -16.026 -46.081 6.644 1.00 41.13 0.159 HD +ATOM 1401 N PRO A 148 -19.874 -40.390 6.600 1.00 36.89 -0.337 N +ATOM 1402 CA PRO A 148 -20.945 -39.523 6.101 1.00 36.53 0.179 C +ATOM 1403 C PRO A 148 -21.628 -40.023 4.823 1.00 36.20 0.241 C +ATOM 1404 O PRO A 148 -22.845 -39.917 4.757 1.00 37.13 -0.271 OA +ATOM 1405 CB PRO A 148 -20.297 -38.136 5.965 1.00 35.87 0.037 C +ATOM 1406 CG PRO A 148 -18.819 -38.428 5.784 1.00 35.61 0.022 C +ATOM 1407 CD PRO A 148 -18.595 -39.677 6.630 1.00 36.85 0.127 C +ATOM 1408 N LEU A 149 -20.879 -40.642 3.895 1.00 35.97 -0.346 N +ATOM 1409 CA LEU A 149 -21.423 -41.264 2.680 1.00 34.39 0.177 C +ATOM 1410 C LEU A 149 -21.866 -42.727 2.907 1.00 34.62 0.240 C +ATOM 1411 O LEU A 149 -22.156 -43.420 1.932 1.00 34.34 -0.271 OA +ATOM 1412 CB LEU A 149 -20.394 -41.169 1.528 1.00 33.71 0.038 C +ATOM 1413 CG LEU A 149 -19.718 -39.790 1.350 1.00 34.25 -0.020 C +ATOM 1414 CD1 LEU A 149 -18.787 -39.782 0.125 1.00 34.98 0.009 C +ATOM 1415 CD2 LEU A 149 -20.703 -38.612 1.317 1.00 35.02 0.009 C +ATOM 1416 H LEU A 149 -19.883 -40.751 4.040 1.00 35.97 0.163 HD +ATOM 1417 N GLY A 150 -21.903 -43.177 4.176 1.00 34.31 -0.351 N +ATOM 1418 CA GLY A 150 -22.250 -44.536 4.580 1.00 35.70 0.225 C +ATOM 1419 C GLY A 150 -21.190 -45.530 4.091 1.00 37.16 0.236 C +ATOM 1420 O GLY A 150 -19.990 -45.251 4.130 1.00 37.41 -0.272 OA +ATOM 1421 H GLY A 150 -21.657 -42.542 4.922 1.00 34.31 0.163 HD +ATOM 1422 N ALA A 151 -21.661 -46.702 3.641 1.00 38.07 -0.347 N +ATOM 1423 CA ALA A 151 -20.843 -47.805 3.141 1.00 39.59 0.172 C +ATOM 1424 C ALA A 151 -20.309 -47.626 1.703 1.00 39.76 0.240 C +ATOM 1425 O ALA A 151 -19.611 -48.527 1.237 1.00 40.59 -0.271 OA +ATOM 1426 CB ALA A 151 -21.672 -49.096 3.255 1.00 38.76 0.042 C +ATOM 1427 H ALA A 151 -22.658 -46.862 3.639 1.00 38.07 0.163 HD +ATOM 1428 N VAL A 152 -20.639 -46.514 1.015 1.00 39.77 -0.346 N +ATOM 1429 CA VAL A 152 -20.266 -46.283 -0.386 1.00 38.96 0.180 C +ATOM 1430 C VAL A 152 -18.736 -46.070 -0.535 1.00 38.44 0.243 C +ATOM 1431 O VAL A 152 -18.203 -45.161 0.106 1.00 39.02 -0.271 OA +ATOM 1432 CB VAL A 152 -20.974 -45.030 -0.982 1.00 39.39 0.009 C +ATOM 1433 CG1 VAL A 152 -20.534 -44.725 -2.434 1.00 38.50 0.012 C +ATOM 1434 CG2 VAL A 152 -22.506 -45.176 -0.943 1.00 39.47 0.012 C +ATOM 1435 H VAL A 152 -21.194 -45.795 1.456 1.00 39.77 0.163 HD +ATOM 1436 N PRO A 153 -18.061 -46.898 -1.368 1.00 38.34 -0.337 N +ATOM 1437 CA PRO A 153 -16.620 -46.751 -1.618 1.00 36.94 0.179 C +ATOM 1438 C PRO A 153 -16.303 -45.567 -2.552 1.00 35.61 0.241 C +ATOM 1439 O PRO A 153 -16.764 -45.543 -3.693 1.00 36.88 -0.271 OA +ATOM 1440 CB PRO A 153 -16.237 -48.104 -2.242 1.00 37.17 0.037 C +ATOM 1441 CG PRO A 153 -17.483 -48.557 -2.986 1.00 36.60 0.022 C +ATOM 1442 CD PRO A 153 -18.617 -48.034 -2.113 1.00 38.22 0.127 C +ATOM 1443 N LEU A 154 -15.493 -44.626 -2.050 1.00 34.07 -0.346 N +ATOM 1444 CA LEU A 154 -14.825 -43.592 -2.842 1.00 32.39 0.177 C +ATOM 1445 C LEU A 154 -13.339 -43.591 -2.450 1.00 31.86 0.243 C +ATOM 1446 O LEU A 154 -13.034 -43.831 -1.278 1.00 32.12 -0.271 OA +ATOM 1447 CB LEU A 154 -15.435 -42.201 -2.542 1.00 32.37 0.038 C +ATOM 1448 CG LEU A 154 -16.755 -41.883 -3.276 1.00 31.80 -0.020 C +ATOM 1449 CD1 LEU A 154 -17.279 -40.493 -2.866 1.00 31.99 0.009 C +ATOM 1450 CD2 LEU A 154 -16.632 -41.981 -4.808 1.00 31.35 0.009 C +ATOM 1451 H LEU A 154 -15.174 -44.704 -1.094 1.00 34.07 0.163 HD +ATOM 1452 N PRO A 155 -12.433 -43.269 -3.406 1.00 31.45 -0.337 N +ATOM 1453 CA PRO A 155 -11.023 -43.024 -3.063 1.00 32.50 0.179 C +ATOM 1454 C PRO A 155 -10.865 -41.738 -2.214 1.00 32.44 0.243 C +ATOM 1455 O PRO A 155 -11.755 -40.885 -2.265 1.00 33.28 -0.271 OA +ATOM 1456 CB PRO A 155 -10.345 -42.898 -4.438 1.00 32.09 0.037 C +ATOM 1457 CG PRO A 155 -11.425 -42.352 -5.356 1.00 31.66 0.022 C +ATOM 1458 CD PRO A 155 -12.697 -43.004 -4.823 1.00 31.60 0.127 C +ATOM 1459 N PRO A 156 -9.741 -41.605 -1.468 1.00 31.93 -0.337 N +ATOM 1460 CA PRO A 156 -9.406 -40.375 -0.719 1.00 30.73 0.179 C +ATOM 1461 C PRO A 156 -9.456 -39.108 -1.591 1.00 30.24 0.241 C +ATOM 1462 O PRO A 156 -8.684 -38.995 -2.541 1.00 30.66 -0.271 OA +ATOM 1463 CB PRO A 156 -7.996 -40.655 -0.170 1.00 31.68 0.037 C +ATOM 1464 CG PRO A 156 -7.925 -42.164 -0.058 1.00 31.11 0.022 C +ATOM 1465 CD PRO A 156 -8.714 -42.631 -1.272 1.00 31.37 0.127 C +ATOM 1466 N ALA A 157 -10.426 -38.231 -1.293 1.00 29.66 -0.346 N +ATOM 1467 CA ALA A 157 -10.729 -37.025 -2.055 1.00 29.72 0.172 C +ATOM 1468 C ALA A 157 -9.611 -35.985 -1.957 1.00 29.68 0.240 C +ATOM 1469 O ALA A 157 -8.959 -35.879 -0.919 1.00 29.96 -0.271 OA +ATOM 1470 CB ALA A 157 -12.043 -36.432 -1.530 1.00 29.00 0.042 C +ATOM 1471 H ALA A 157 -11.015 -38.400 -0.487 1.00 29.66 0.163 HD +ATOM 1472 N ASP A 158 -9.441 -35.216 -3.038 1.00 29.95 -0.346 N +ATOM 1473 CA ASP A 158 -8.544 -34.062 -3.086 1.00 30.65 0.186 C +ATOM 1474 C ASP A 158 -9.163 -32.833 -2.407 1.00 30.48 0.241 C +ATOM 1475 O ASP A 158 -8.417 -32.058 -1.811 1.00 29.07 -0.271 OA +ATOM 1476 CB ASP A 158 -8.126 -33.700 -4.523 1.00 31.85 0.147 C +ATOM 1477 CG ASP A 158 -7.364 -34.809 -5.248 1.00 33.00 0.175 C +ATOM 1478 OD1 ASP A 158 -6.127 -34.847 -5.085 1.00 33.06 -0.648 OA +ATOM 1479 OD2 ASP A 158 -8.035 -35.685 -5.839 1.00 33.98 -0.648 OA +ATOM 1480 H ASP A 158 -10.013 -35.364 -3.859 1.00 29.95 0.163 HD +ATOM 1481 N CYS A 159 -10.497 -32.684 -2.490 1.00 28.57 -0.345 N +ATOM 1482 CA CYS A 159 -11.217 -31.561 -1.904 1.00 27.18 0.185 C +ATOM 1483 C CYS A 159 -12.557 -32.028 -1.320 1.00 25.29 0.241 C +ATOM 1484 O CYS A 159 -13.314 -32.715 -1.998 1.00 24.73 -0.271 OA +ATOM 1485 CB CYS A 159 -11.371 -30.400 -2.911 1.00 27.04 0.105 C +ATOM 1486 SG CYS A 159 -12.112 -28.915 -2.165 1.00 27.47 -0.180 SA +ATOM 1487 H CYS A 159 -11.052 -33.359 -2.998 1.00 28.57 0.163 HD +ATOM 1488 HG CYS A 159 -13.322 -29.445 -1.964 1.00 27.47 0.101 HD +ATOM 1489 N VAL A 160 -12.852 -31.595 -0.088 1.00 23.66 -0.346 N +ATOM 1490 CA VAL A 160 -14.206 -31.569 0.447 1.00 23.00 0.180 C +ATOM 1491 C VAL A 160 -14.659 -30.104 0.444 1.00 23.33 0.241 C +ATOM 1492 O VAL A 160 -14.013 -29.256 1.058 1.00 24.69 -0.271 OA +ATOM 1493 CB VAL A 160 -14.313 -32.184 1.870 1.00 23.81 0.009 C +ATOM 1494 CG1 VAL A 160 -15.571 -31.762 2.661 1.00 23.18 0.012 C +ATOM 1495 CG2 VAL A 160 -14.285 -33.719 1.771 1.00 23.47 0.012 C +ATOM 1496 H VAL A 160 -12.169 -31.043 0.418 1.00 23.66 0.163 HD +ATOM 1497 N LEU A 161 -15.760 -29.854 -0.270 1.00 22.18 -0.346 N +ATOM 1498 CA LEU A 161 -16.445 -28.572 -0.343 1.00 21.19 0.177 C +ATOM 1499 C LEU A 161 -17.738 -28.679 0.475 1.00 20.99 0.241 C +ATOM 1500 O LEU A 161 -18.339 -29.750 0.517 1.00 20.17 -0.271 OA +ATOM 1501 CB LEU A 161 -16.707 -28.255 -1.833 1.00 22.35 0.038 C +ATOM 1502 CG LEU A 161 -17.495 -26.958 -2.135 1.00 22.61 -0.020 C +ATOM 1503 CD1 LEU A 161 -16.790 -25.697 -1.607 1.00 22.19 0.009 C +ATOM 1504 CD2 LEU A 161 -17.779 -26.835 -3.643 1.00 22.06 0.009 C +ATOM 1505 H LEU A 161 -16.227 -30.622 -0.737 1.00 22.18 0.163 HD +ATOM 1506 N SER A 162 -18.161 -27.569 1.090 1.00 19.44 -0.344 N +ATOM 1507 CA SER A 162 -19.448 -27.477 1.766 1.00 20.19 0.200 C +ATOM 1508 C SER A 162 -19.859 -26.006 1.822 1.00 20.42 0.243 C +ATOM 1509 O SER A 162 -19.067 -25.174 2.259 1.00 21.42 -0.271 OA +ATOM 1510 CB SER A 162 -19.365 -28.123 3.166 1.00 20.18 0.199 C +ATOM 1511 OG SER A 162 -20.656 -28.315 3.698 1.00 20.90 -0.398 OA +ATOM 1512 H SER A 162 -17.608 -26.723 1.057 1.00 19.44 0.163 HD +ATOM 1513 HG SER A 162 -21.129 -28.933 3.131 1.00 20.90 0.209 HD +ATOM 1514 N THR A 163 -21.086 -25.705 1.380 1.00 20.26 -0.344 N +ATOM 1515 CA THR A 163 -21.621 -24.348 1.385 1.00 20.44 0.205 C +ATOM 1516 C THR A 163 -22.969 -24.352 2.120 1.00 20.80 0.243 C +ATOM 1517 O THR A 163 -23.853 -25.141 1.793 1.00 20.90 -0.271 OA +ATOM 1518 CB THR A 163 -21.762 -23.779 -0.052 1.00 20.01 0.146 C +ATOM 1519 OG1 THR A 163 -22.655 -24.519 -0.859 1.00 18.40 -0.393 OA +ATOM 1520 CG2 THR A 163 -20.419 -23.691 -0.790 1.00 20.18 0.042 C +ATOM 1521 H THR A 163 -21.695 -26.426 1.023 1.00 20.26 0.163 HD +ATOM 1522 HG1 THR A 163 -23.554 -24.271 -0.614 1.00 18.40 0.210 HD +ATOM 1523 N LEU A 164 -23.069 -23.481 3.138 1.00 21.39 -0.346 N +ATOM 1524 C LEU A 164 -24.900 -24.398 4.649 1.00 25.20 0.241 C +ATOM 1525 O LEU A 164 -26.099 -24.367 4.921 1.00 27.74 -0.271 OA +ATOM 1526 H LEU A 164 -22.252 -22.929 3.370 1.00 21.39 0.163 HD +ATOM 1527 N CYS A 165 -24.103 -25.448 4.927 1.00 27.53 -0.345 N +ATOM 1528 C CYS A 165 -24.278 -26.930 6.928 1.00 28.23 0.241 C +ATOM 1529 O CYS A 165 -25.199 -27.296 7.653 1.00 27.25 -0.271 OA +ATOM 1530 H CYS A 165 -23.121 -25.391 4.700 1.00 27.53 0.163 HD +ATOM 1531 N LEU A 166 -23.008 -26.790 7.344 1.00 28.21 -0.346 N +ATOM 1532 CA LEU A 166 -22.549 -27.285 8.647 1.00 29.20 0.177 C +ATOM 1533 C LEU A 166 -23.183 -26.592 9.865 1.00 29.69 0.241 C +ATOM 1534 O LEU A 166 -23.495 -27.300 10.818 1.00 31.11 -0.271 OA +ATOM 1535 CB LEU A 166 -21.009 -27.307 8.733 1.00 29.28 0.038 C +ATOM 1536 CG LEU A 166 -20.294 -28.180 7.675 1.00 29.55 -0.020 C +ATOM 1537 CD1 LEU A 166 -18.791 -28.287 7.991 1.00 29.97 0.009 C +ATOM 1538 CD2 LEU A 166 -20.924 -29.573 7.500 1.00 28.09 0.009 C +ATOM 1539 H LEU A 166 -22.295 -26.454 6.713 1.00 28.21 0.163 HD +ATOM 1540 N ASP A 167 -23.444 -25.272 9.811 1.00 30.04 -0.346 N +ATOM 1541 C ASP A 167 -25.703 -25.102 10.896 1.00 30.99 0.241 C +ATOM 1542 O ASP A 167 -26.233 -25.234 11.996 1.00 30.52 -0.271 OA +ATOM 1543 H ASP A 167 -23.142 -24.724 9.015 1.00 30.04 0.163 HD +ATOM 1544 N ALA A 168 -26.306 -25.372 9.727 1.00 29.56 -0.346 N +ATOM 1545 CA ALA A 168 -27.689 -25.827 9.584 1.00 27.66 0.172 C +ATOM 1546 C ALA A 168 -27.915 -27.287 10.026 1.00 28.73 0.240 C +ATOM 1547 O ALA A 168 -29.007 -27.601 10.499 1.00 27.53 -0.271 OA +ATOM 1548 CB ALA A 168 -28.119 -25.615 8.123 1.00 26.81 0.042 C +ATOM 1549 H ALA A 168 -25.787 -25.261 8.867 1.00 29.56 0.163 HD +ATOM 1550 N ALA A 169 -26.889 -28.138 9.863 1.00 28.38 -0.346 N +ATOM 1551 CA ALA A 169 -26.919 -29.569 10.157 1.00 27.98 0.172 C +ATOM 1552 C ALA A 169 -26.512 -29.914 11.598 1.00 28.35 0.240 C +ATOM 1553 O ALA A 169 -26.947 -30.952 12.097 1.00 26.95 -0.271 OA +ATOM 1554 CB ALA A 169 -25.968 -30.275 9.178 1.00 27.09 0.042 C +ATOM 1555 H ALA A 169 -26.037 -27.794 9.439 1.00 28.38 0.163 HD +ATOM 1556 N CYS A 170 -25.667 -29.077 12.224 1.00 29.43 -0.345 N +ATOM 1557 CA CYS A 170 -25.040 -29.368 13.513 1.00 30.09 0.185 C +ATOM 1558 C CYS A 170 -25.753 -28.553 14.610 1.00 31.73 0.244 C +ATOM 1559 O CYS A 170 -25.642 -27.329 14.587 1.00 31.96 -0.271 OA +ATOM 1560 CB CYS A 170 -23.541 -29.023 13.484 1.00 30.25 0.105 C +ATOM 1561 SG CYS A 170 -22.721 -30.095 12.266 1.00 29.40 -0.180 SA +ATOM 1562 H CYS A 170 -25.350 -28.240 11.753 1.00 29.43 0.163 HD +ATOM 1563 HG CYS A 170 -22.858 -31.230 12.956 1.00 29.40 0.101 HD +ATOM 1564 N PRO A 171 -26.483 -29.221 15.537 1.00 32.82 -0.337 N +ATOM 1565 CA PRO A 171 -27.244 -28.539 16.600 1.00 32.52 0.179 C +ATOM 1566 C PRO A 171 -26.412 -27.872 17.708 1.00 32.61 0.241 C +ATOM 1567 O PRO A 171 -26.941 -26.998 18.394 1.00 33.89 -0.271 OA +ATOM 1568 CB PRO A 171 -28.153 -29.644 17.163 1.00 32.28 0.037 C +ATOM 1569 CG PRO A 171 -27.367 -30.922 16.945 1.00 33.10 0.022 C +ATOM 1570 CD PRO A 171 -26.680 -30.669 15.611 1.00 33.14 0.127 C +ATOM 1571 N ASP A 172 -25.145 -28.286 17.862 1.00 32.66 -0.346 N +ATOM 1572 CA ASP A 172 -24.236 -27.797 18.897 1.00 35.45 0.186 C +ATOM 1573 C ASP A 172 -22.788 -27.841 18.380 1.00 36.22 0.241 C +ATOM 1574 O ASP A 172 -22.515 -28.453 17.344 1.00 36.63 -0.271 OA +ATOM 1575 CB ASP A 172 -24.412 -28.522 20.260 1.00 36.12 0.147 C +ATOM 1576 CG ASP A 172 -24.383 -30.059 20.206 1.00 37.32 0.175 C +ATOM 1577 OD1 ASP A 172 -23.285 -30.609 19.980 1.00 37.38 -0.648 OA +ATOM 1578 OD2 ASP A 172 -25.475 -30.663 20.272 1.00 37.71 -0.648 OA +ATOM 1579 H ASP A 172 -24.773 -29.001 17.255 1.00 32.66 0.163 HD +ATOM 1580 N LEU A 173 -21.886 -27.175 19.119 1.00 36.51 -0.346 N +ATOM 1581 CA LEU A 173 -20.464 -27.067 18.795 1.00 35.75 0.177 C +ATOM 1582 C LEU A 173 -19.663 -28.396 18.839 1.00 36.19 0.243 C +ATOM 1583 O LEU A 173 -18.873 -28.607 17.920 1.00 35.73 -0.271 OA +ATOM 1584 CB LEU A 173 -19.844 -25.900 19.602 1.00 34.84 0.038 C +ATOM 1585 CG LEU A 173 -18.323 -25.660 19.440 1.00 34.68 -0.020 C +ATOM 1586 CD1 LEU A 173 -17.894 -25.467 17.968 1.00 34.27 0.009 C +ATOM 1587 CD2 LEU A 173 -17.865 -24.488 20.336 1.00 34.39 0.009 C +ATOM 1588 H LEU A 173 -22.188 -26.702 19.958 1.00 36.51 0.163 HD +ATOM 1589 N PRO A 174 -19.913 -29.310 19.809 1.00 37.05 -0.337 N +ATOM 1590 CA PRO A 174 -19.405 -30.695 19.741 1.00 36.59 0.179 C +ATOM 1591 C PRO A 174 -19.787 -31.490 18.478 1.00 36.45 0.241 C +ATOM 1592 O PRO A 174 -18.906 -32.122 17.901 1.00 36.40 -0.271 OA +ATOM 1593 CB PRO A 174 -19.931 -31.350 21.027 1.00 35.95 0.037 C +ATOM 1594 CG PRO A 174 -20.023 -30.196 22.009 1.00 35.98 0.022 C +ATOM 1595 CD PRO A 174 -20.456 -29.022 21.138 1.00 36.37 0.127 C +ATOM 1596 N THR A 175 -21.058 -31.411 18.042 1.00 35.81 -0.344 N +ATOM 1597 CA THR A 175 -21.534 -32.050 16.808 1.00 36.33 0.205 C +ATOM 1598 C THR A 175 -20.957 -31.407 15.528 1.00 35.52 0.243 C +ATOM 1599 O THR A 175 -20.781 -32.115 14.538 1.00 34.65 -0.271 OA +ATOM 1600 CB THR A 175 -23.085 -32.081 16.705 1.00 36.71 0.146 C +ATOM 1601 OG1 THR A 175 -23.627 -32.682 17.864 1.00 37.04 -0.393 OA +ATOM 1602 CG2 THR A 175 -23.621 -32.877 15.499 1.00 36.86 0.042 C +ATOM 1603 H THR A 175 -21.744 -30.889 18.575 1.00 35.81 0.163 HD +ATOM 1604 HG1 THR A 175 -23.548 -32.062 18.601 1.00 37.04 0.210 HD +ATOM 1605 N TYR A 176 -20.621 -30.107 15.593 1.00 35.32 -0.346 N +ATOM 1606 CA TYR A 176 -19.918 -29.363 14.547 1.00 36.27 0.180 C +ATOM 1607 C TYR A 176 -18.448 -29.793 14.401 1.00 38.14 0.241 C +ATOM 1608 O TYR A 176 -18.000 -30.002 13.276 1.00 39.01 -0.271 OA +ATOM 1609 CB TYR A 176 -20.081 -27.852 14.808 1.00 36.51 0.073 C +ATOM 1610 CG TYR A 176 -19.484 -26.929 13.763 1.00 36.94 -0.056 A +ATOM 1611 CD1 TYR A 176 -20.237 -26.584 12.623 1.00 36.42 0.010 A +ATOM 1612 CD2 TYR A 176 -18.190 -26.394 13.937 1.00 37.15 0.010 A +ATOM 1613 CE1 TYR A 176 -19.701 -25.702 11.665 1.00 34.80 0.037 A +ATOM 1614 CE2 TYR A 176 -17.650 -25.522 12.972 1.00 36.75 0.037 A +ATOM 1615 CZ TYR A 176 -18.406 -25.176 11.835 1.00 35.44 0.065 A +ATOM 1616 OH TYR A 176 -17.891 -24.328 10.899 1.00 36.55 -0.361 OA +ATOM 1617 H TYR A 176 -20.814 -29.594 16.442 1.00 35.32 0.163 HD +ATOM 1618 HH TYR A 176 -17.008 -24.021 11.111 1.00 36.55 0.217 HD +ATOM 1619 N CYS A 177 -17.736 -29.947 15.531 1.00 39.21 -0.345 N +ATOM 1620 CA CYS A 177 -16.341 -30.390 15.568 1.00 40.47 0.185 C +ATOM 1621 C CYS A 177 -16.186 -31.870 15.163 1.00 39.42 0.241 C +ATOM 1622 O CYS A 177 -15.230 -32.187 14.453 1.00 39.38 -0.271 OA +ATOM 1623 CB CYS A 177 -15.678 -30.073 16.924 1.00 42.45 0.105 C +ATOM 1624 SG CYS A 177 -13.887 -30.394 16.903 1.00 45.46 -0.180 SA +ATOM 1625 H CYS A 177 -18.169 -29.746 16.423 1.00 39.21 0.163 HD +ATOM 1626 HG CYS A 177 -13.572 -29.422 16.041 1.00 45.46 0.101 HD +ATOM 1627 N ARG A 178 -17.153 -32.733 15.541 1.00 39.10 -0.346 N +ATOM 1628 CA ARG A 178 -17.234 -34.094 15.007 1.00 39.11 0.176 C +ATOM 1629 C ARG A 178 -17.544 -34.103 13.510 1.00 37.82 0.241 C +ATOM 1630 O ARG A 178 -16.901 -34.878 12.815 1.00 36.50 -0.271 OA +ATOM 1631 CB ARG A 178 -18.264 -34.985 15.720 1.00 41.67 0.036 C +ATOM 1632 CG ARG A 178 -17.945 -35.341 17.183 1.00 43.76 0.023 C +ATOM 1633 CD ARG A 178 -18.538 -36.695 17.634 1.00 44.78 0.138 C +ATOM 1634 NE ARG A 178 -19.961 -36.867 17.272 1.00 46.66 -0.227 N +ATOM 1635 CZ ARG A 178 -21.030 -36.182 17.719 1.00 47.90 0.665 C +ATOM 1636 NH1 ARG A 178 -22.230 -36.446 17.187 1.00 48.53 -0.235 N +ATOM 1637 NH2 ARG A 178 -20.940 -35.239 18.669 1.00 46.56 -0.235 N +ATOM 1638 H ARG A 178 -17.910 -32.426 16.138 1.00 39.10 0.163 HD +ATOM 1639 HE ARG A 178 -20.126 -37.554 16.551 1.00 46.66 0.177 HD +ATOM 1640 HH12 ARG A 178 -23.046 -35.937 17.496 1.00 48.53 0.174 HD +ATOM 1641 HH11 ARG A 178 -22.332 -37.148 16.468 1.00 48.53 0.174 HD +ATOM 1642 HH22 ARG A 178 -21.760 -34.731 18.971 1.00 46.56 0.174 HD +ATOM 1643 HH21 ARG A 178 -20.044 -35.022 19.081 1.00 46.56 0.174 HD +ATOM 1644 N ALA A 179 -18.466 -33.247 13.030 1.00 35.85 -0.346 N +ATOM 1645 CA ALA A 179 -18.786 -33.130 11.606 1.00 34.12 0.172 C +ATOM 1646 C ALA A 179 -17.565 -32.784 10.744 1.00 32.41 0.240 C +ATOM 1647 O ALA A 179 -17.362 -33.445 9.732 1.00 32.14 -0.271 OA +ATOM 1648 CB ALA A 179 -19.949 -32.156 11.373 1.00 33.87 0.042 C +ATOM 1649 H ALA A 179 -18.975 -32.639 13.657 1.00 35.85 0.163 HD +ATOM 1650 N LEU A 180 -16.722 -31.850 11.213 1.00 31.55 -0.346 N +ATOM 1651 CA LEU A 180 -15.421 -31.528 10.621 1.00 31.29 0.177 C +ATOM 1652 C LEU A 180 -14.452 -32.727 10.575 1.00 32.63 0.241 C +ATOM 1653 O LEU A 180 -13.810 -32.918 9.546 1.00 33.11 -0.271 OA +ATOM 1654 CB LEU A 180 -14.791 -30.338 11.375 1.00 30.11 0.038 C +ATOM 1655 CG LEU A 180 -15.516 -28.999 11.129 1.00 28.88 -0.020 C +ATOM 1656 CD1 LEU A 180 -15.080 -27.946 12.158 1.00 28.90 0.009 C +ATOM 1657 CD2 LEU A 180 -15.311 -28.506 9.686 1.00 29.50 0.009 C +ATOM 1658 H LEU A 180 -16.961 -31.352 12.060 1.00 31.55 0.163 HD +ATOM 1659 N ARG A 181 -14.390 -33.533 11.650 1.00 34.46 -0.346 N +ATOM 1660 CA ARG A 181 -13.589 -34.762 11.704 1.00 35.51 0.176 C +ATOM 1661 C ARG A 181 -14.117 -35.890 10.799 1.00 34.07 0.241 C +ATOM 1662 O ARG A 181 -13.304 -36.593 10.199 1.00 34.84 -0.271 OA +ATOM 1663 CB ARG A 181 -13.472 -35.256 13.157 1.00 37.87 0.036 C +ATOM 1664 CG ARG A 181 -12.472 -34.439 13.981 1.00 39.70 0.023 C +ATOM 1665 CD ARG A 181 -12.215 -35.069 15.360 1.00 41.83 0.138 C +ATOM 1666 NE ARG A 181 -10.864 -34.749 15.848 1.00 42.60 -0.227 N +ATOM 1667 CZ ARG A 181 -9.722 -35.341 15.439 1.00 42.32 0.665 C +ATOM 1668 NH1 ARG A 181 -9.710 -36.340 14.539 1.00 42.51 -0.235 N +ATOM 1669 NH2 ARG A 181 -8.557 -34.917 15.941 1.00 41.90 -0.235 N +ATOM 1670 H ARG A 181 -14.950 -33.323 12.465 1.00 34.46 0.163 HD +ATOM 1671 HE ARG A 181 -10.803 -33.978 16.499 1.00 42.60 0.177 HD +ATOM 1672 HH12 ARG A 181 -8.840 -36.763 14.250 1.00 42.51 0.174 HD +ATOM 1673 HH11 ARG A 181 -10.578 -36.672 14.146 1.00 42.51 0.174 HD +ATOM 1674 HH22 ARG A 181 -7.688 -35.341 15.651 1.00 41.90 0.174 HD +ATOM 1675 HH21 ARG A 181 -8.535 -34.163 16.613 1.00 41.90 0.174 HD +ATOM 1676 N ASN A 182 -15.448 -36.035 10.702 1.00 33.07 -0.346 N +ATOM 1677 CA ASN A 182 -16.133 -37.027 9.867 1.00 33.26 0.185 C +ATOM 1678 C ASN A 182 -15.943 -36.737 8.369 1.00 32.54 0.241 C +ATOM 1679 O ASN A 182 -15.769 -37.673 7.593 1.00 34.65 -0.271 OA +ATOM 1680 CB ASN A 182 -17.638 -37.073 10.209 1.00 35.16 0.137 C +ATOM 1681 CG ASN A 182 -17.968 -37.444 11.662 1.00 36.90 0.217 C +ATOM 1682 OD1 ASN A 182 -17.164 -38.044 12.373 1.00 35.47 -0.274 OA +ATOM 1683 ND2 ASN A 182 -19.166 -37.073 12.116 1.00 37.03 -0.370 N +ATOM 1684 H ASN A 182 -16.047 -35.436 11.258 1.00 33.07 0.163 HD +ATOM 1685 2HD2 ASN A 182 -19.441 -37.292 13.061 1.00 37.03 0.159 HD +ATOM 1686 1HD2 ASN A 182 -19.806 -36.579 11.506 1.00 37.03 0.159 HD +ATOM 1687 N LEU A 183 -15.924 -35.445 8.001 1.00 30.03 -0.346 N +ATOM 1688 CA LEU A 183 -15.567 -34.963 6.667 1.00 25.97 0.177 C +ATOM 1689 C LEU A 183 -14.075 -35.113 6.349 1.00 24.69 0.240 C +ATOM 1690 O LEU A 183 -13.731 -35.265 5.177 1.00 22.68 -0.271 OA +ATOM 1691 CB LEU A 183 -15.968 -33.482 6.538 1.00 27.75 0.038 C +ATOM 1692 CG LEU A 183 -17.486 -33.235 6.511 1.00 28.57 -0.020 C +ATOM 1693 CD1 LEU A 183 -17.779 -31.728 6.396 1.00 27.85 0.009 C +ATOM 1694 CD2 LEU A 183 -18.199 -34.088 5.454 1.00 29.26 0.009 C +ATOM 1695 H LEU A 183 -16.113 -34.731 8.693 1.00 30.03 0.163 HD +ATOM 1696 N GLY A 184 -13.222 -35.096 7.386 1.00 23.50 -0.351 N +ATOM 1697 CA GLY A 184 -11.781 -35.296 7.266 1.00 22.42 0.225 C +ATOM 1698 C GLY A 184 -11.447 -36.730 6.848 1.00 24.55 0.236 C +ATOM 1699 O GLY A 184 -10.457 -36.924 6.147 1.00 25.14 -0.272 OA +ATOM 1700 H GLY A 184 -13.588 -34.960 8.318 1.00 23.50 0.163 HD +ATOM 1701 N SER A 185 -12.287 -37.717 7.211 1.00 23.14 -0.344 N +ATOM 1702 CA SER A 185 -12.141 -39.118 6.803 1.00 23.50 0.200 C +ATOM 1703 C SER A 185 -12.347 -39.362 5.290 1.00 24.41 0.243 C +ATOM 1704 O SER A 185 -11.870 -40.381 4.793 1.00 24.56 -0.271 OA +ATOM 1705 CB SER A 185 -13.033 -40.012 7.693 1.00 24.72 0.199 C +ATOM 1706 OG SER A 185 -14.379 -40.065 7.267 1.00 27.78 -0.398 OA +ATOM 1707 H SER A 185 -13.094 -37.497 7.777 1.00 23.14 0.163 HD +ATOM 1708 HG SER A 185 -14.801 -39.216 7.447 1.00 27.78 0.209 HD +ATOM 1709 N LEU A 186 -13.014 -38.426 4.588 1.00 25.08 -0.346 N +ATOM 1710 CA LEU A 186 -13.201 -38.454 3.134 1.00 24.07 0.177 C +ATOM 1711 C LEU A 186 -11.974 -37.933 2.365 1.00 24.42 0.241 C +ATOM 1712 O LEU A 186 -11.804 -38.324 1.212 1.00 24.46 -0.271 OA +ATOM 1713 CB LEU A 186 -14.435 -37.612 2.743 1.00 22.35 0.038 C +ATOM 1714 CG LEU A 186 -15.764 -38.054 3.389 1.00 21.96 -0.020 C +ATOM 1715 CD1 LEU A 186 -16.902 -37.088 3.005 1.00 19.67 0.009 C +ATOM 1716 CD2 LEU A 186 -16.106 -39.516 3.047 1.00 23.12 0.009 C +ATOM 1717 H LEU A 186 -13.379 -37.613 5.064 1.00 25.08 0.163 HD +ATOM 1718 N LEU A 187 -11.167 -37.063 2.995 1.00 25.55 -0.346 N +ATOM 1719 CA LEU A 187 -9.992 -36.419 2.404 1.00 27.78 0.177 C +ATOM 1720 C LEU A 187 -8.722 -37.260 2.569 1.00 29.54 0.241 C +ATOM 1721 O LEU A 187 -8.566 -37.954 3.574 1.00 31.11 -0.271 OA +ATOM 1722 CB LEU A 187 -9.776 -35.054 3.101 1.00 28.46 0.038 C +ATOM 1723 CG LEU A 187 -10.663 -33.927 2.553 1.00 28.67 -0.020 C +ATOM 1724 CD1 LEU A 187 -10.670 -32.720 3.510 1.00 30.52 0.009 C +ATOM 1725 CD2 LEU A 187 -10.241 -33.536 1.121 1.00 27.17 0.009 C +ATOM 1726 H LEU A 187 -11.370 -36.813 3.952 1.00 25.55 0.163 HD +ATOM 1727 N LYS A 188 -7.795 -37.086 1.614 1.00 30.33 -0.346 N +ATOM 1728 CA LYS A 188 -6.385 -37.454 1.756 1.00 32.46 0.176 C +ATOM 1729 C LYS A 188 -5.642 -36.373 2.581 1.00 34.58 0.243 C +ATOM 1730 O LYS A 188 -6.109 -35.233 2.625 1.00 35.43 -0.271 OA +ATOM 1731 CB LYS A 188 -5.783 -37.659 0.343 1.00 31.29 0.035 C +ATOM 1732 CG LYS A 188 -5.521 -36.395 -0.504 1.00 31.31 0.004 C +ATOM 1733 CD LYS A 188 -4.962 -36.698 -1.908 1.00 30.81 0.027 C +ATOM 1734 CE LYS A 188 -5.894 -37.560 -2.783 1.00 31.94 0.229 C +ATOM 1735 NZ LYS A 188 -5.367 -37.757 -4.143 1.00 31.07 -0.079 N +ATOM 1736 H LYS A 188 -8.017 -36.506 0.814 1.00 30.33 0.163 HD +ATOM 1737 HZ1 LYS A 188 -4.455 -38.187 -4.106 1.00 31.07 0.274 HD +ATOM 1738 HZ2 LYS A 188 -6.000 -38.344 -4.669 1.00 31.07 0.274 HD +ATOM 1739 HZ3 LYS A 188 -5.304 -36.856 -4.602 1.00 31.07 0.274 HD +ATOM 1740 N PRO A 189 -4.487 -36.721 3.196 1.00 37.54 -0.337 N +ATOM 1741 CA PRO A 189 -3.606 -35.733 3.856 1.00 37.23 0.179 C +ATOM 1742 C PRO A 189 -3.081 -34.658 2.887 1.00 37.43 0.241 C +ATOM 1743 O PRO A 189 -2.683 -34.985 1.769 1.00 37.15 -0.271 OA +ATOM 1744 CB PRO A 189 -2.466 -36.590 4.425 1.00 37.69 0.037 C +ATOM 1745 CG PRO A 189 -2.448 -37.850 3.582 1.00 38.48 0.022 C +ATOM 1746 CD PRO A 189 -3.922 -38.069 3.285 1.00 38.61 0.127 C +ATOM 1747 N GLY A 190 -3.145 -33.390 3.323 1.00 38.07 -0.351 N +ATOM 1748 CA GLY A 190 -2.849 -32.224 2.490 1.00 35.50 0.225 C +ATOM 1749 C GLY A 190 -4.018 -31.871 1.549 1.00 35.52 0.235 C +ATOM 1750 O GLY A 190 -3.852 -31.000 0.695 1.00 35.69 -0.272 OA +ATOM 1751 H GLY A 190 -3.459 -33.199 4.265 1.00 38.07 0.163 HD +ATOM 1752 N GLY A 191 -5.182 -32.531 1.698 1.00 34.72 -0.351 N +ATOM 1753 CA GLY A 191 -6.397 -32.293 0.924 1.00 32.97 0.225 C +ATOM 1754 C GLY A 191 -7.136 -31.069 1.477 1.00 31.14 0.236 C +ATOM 1755 O GLY A 191 -7.064 -30.770 2.670 1.00 30.82 -0.272 OA +ATOM 1756 H GLY A 191 -5.242 -33.252 2.404 1.00 34.72 0.163 HD +ATOM 1757 N PHE A 192 -7.851 -30.371 0.584 1.00 29.25 -0.346 N +ATOM 1758 CA PHE A 192 -8.492 -29.088 0.855 1.00 27.50 0.180 C +ATOM 1759 C PHE A 192 -9.867 -29.261 1.520 1.00 26.38 0.241 C +ATOM 1760 O PHE A 192 -10.702 -29.999 1.009 1.00 27.32 -0.271 OA +ATOM 1761 CB PHE A 192 -8.646 -28.305 -0.465 1.00 28.07 0.073 C +ATOM 1762 CG PHE A 192 -7.354 -28.047 -1.219 1.00 29.97 -0.056 A +ATOM 1763 CD1 PHE A 192 -6.467 -27.033 -0.798 1.00 30.79 0.007 A +ATOM 1764 CD2 PHE A 192 -6.966 -28.904 -2.272 1.00 31.50 0.007 A +ATOM 1765 CE1 PHE A 192 -5.264 -26.847 -1.468 1.00 31.76 0.001 A +ATOM 1766 CE2 PHE A 192 -5.755 -28.708 -2.919 1.00 30.83 0.001 A +ATOM 1767 CZ PHE A 192 -4.910 -27.680 -2.522 1.00 31.98 0.000 A +ATOM 1768 H PHE A 192 -7.906 -30.700 -0.371 1.00 29.25 0.163 HD +ATOM 1769 N LEU A 193 -10.103 -28.520 2.606 1.00 24.34 -0.346 N +ATOM 1770 CA LEU A 193 -11.415 -28.321 3.206 1.00 22.44 0.177 C +ATOM 1771 C LEU A 193 -11.825 -26.875 2.915 1.00 23.45 0.241 C +ATOM 1772 O LEU A 193 -11.286 -25.955 3.531 1.00 23.92 -0.271 OA +ATOM 1773 CB LEU A 193 -11.355 -28.629 4.718 1.00 19.41 0.038 C +ATOM 1774 CG LEU A 193 -12.686 -28.396 5.474 1.00 17.90 -0.020 C +ATOM 1775 CD1 LEU A 193 -13.821 -29.301 4.946 1.00 18.36 0.009 C +ATOM 1776 CD2 LEU A 193 -12.494 -28.522 6.997 1.00 16.32 0.009 C +ATOM 1777 H LEU A 193 -9.359 -27.938 2.975 1.00 24.34 0.163 HD +ATOM 1778 N VAL A 194 -12.769 -26.710 1.982 1.00 23.70 -0.346 N +ATOM 1779 CA VAL A 194 -13.339 -25.417 1.629 1.00 23.44 0.180 C +ATOM 1780 C VAL A 194 -14.741 -25.355 2.255 1.00 24.17 0.241 C +ATOM 1781 O VAL A 194 -15.588 -26.178 1.911 1.00 26.54 -0.271 OA +ATOM 1782 CB VAL A 194 -13.450 -25.247 0.088 1.00 22.00 0.009 C +ATOM 1783 CG1 VAL A 194 -14.064 -23.891 -0.319 1.00 20.65 0.012 C +ATOM 1784 CG2 VAL A 194 -12.086 -25.424 -0.604 1.00 21.37 0.012 C +ATOM 1785 H VAL A 194 -13.175 -27.519 1.528 1.00 23.70 0.163 HD +ATOM 1786 N ILE A 195 -14.953 -24.410 3.184 1.00 22.76 -0.346 N +ATOM 1787 CA ILE A 195 -16.242 -24.222 3.851 1.00 22.52 0.180 C +ATOM 1788 C ILE A 195 -16.645 -22.750 3.745 1.00 22.77 0.241 C +ATOM 1789 O ILE A 195 -15.832 -21.875 4.043 1.00 23.80 -0.271 OA +ATOM 1790 CB ILE A 195 -16.245 -24.645 5.352 1.00 21.43 0.013 C +ATOM 1791 CG1 ILE A 195 -15.932 -26.151 5.496 1.00 20.35 0.002 C +ATOM 1792 CG2 ILE A 195 -17.576 -24.325 6.083 1.00 19.40 0.012 C +ATOM 1793 CD1 ILE A 195 -15.574 -26.577 6.922 1.00 21.00 0.005 C +ATOM 1794 H ILE A 195 -14.220 -23.755 3.421 1.00 22.76 0.163 HD +ATOM 1795 N MET A 196 -17.910 -22.528 3.364 1.00 21.87 -0.346 N +ATOM 1796 CA MET A 196 -18.568 -21.227 3.378 1.00 23.43 0.177 C +ATOM 1797 C MET A 196 -19.867 -21.378 4.171 1.00 22.79 0.241 C +ATOM 1798 O MET A 196 -20.605 -22.333 3.945 1.00 23.70 -0.271 OA +ATOM 1799 CB MET A 196 -18.818 -20.728 1.938 1.00 23.49 0.045 C +ATOM 1800 CG MET A 196 -17.579 -20.828 1.029 1.00 25.62 0.076 C +ATOM 1801 SD MET A 196 -17.593 -19.771 -0.442 1.00 26.48 -0.173 SA +ATOM 1802 CE MET A 196 -18.909 -20.580 -1.383 1.00 27.57 0.089 C +ATOM 1803 H MET A 196 -18.505 -23.316 3.142 1.00 21.87 0.163 HD +ATOM 1804 N ASP A 197 -20.122 -20.454 5.103 1.00 23.21 -0.346 N +ATOM 1805 C ASP A 197 -21.550 -19.134 6.578 1.00 23.50 0.241 C +ATOM 1806 O ASP A 197 -20.710 -18.239 6.495 1.00 22.86 -0.271 OA +ATOM 1807 H ASP A 197 -19.493 -19.673 5.240 1.00 23.21 0.163 HD +ATOM 1808 N ALA A 198 -22.741 -19.002 7.175 1.00 21.62 -0.346 N +ATOM 1809 CA ALA A 198 -23.165 -17.808 7.891 1.00 21.25 0.172 C +ATOM 1810 C ALA A 198 -22.436 -17.664 9.237 1.00 21.92 0.240 C +ATOM 1811 O ALA A 198 -22.108 -18.664 9.875 1.00 23.12 -0.271 OA +ATOM 1812 CB ALA A 198 -24.687 -17.861 8.068 1.00 20.04 0.042 C +ATOM 1813 H ALA A 198 -23.362 -19.800 7.220 1.00 21.62 0.163 HD +ATOM 1814 N LEU A 199 -22.207 -16.409 9.641 1.00 22.00 -0.346 N +ATOM 1815 CA LEU A 199 -21.654 -16.051 10.943 1.00 22.98 0.177 C +ATOM 1816 C LEU A 199 -22.806 -15.604 11.844 1.00 24.38 0.241 C +ATOM 1817 O LEU A 199 -23.598 -14.758 11.435 1.00 24.81 -0.271 OA +ATOM 1818 CB LEU A 199 -20.632 -14.908 10.768 1.00 21.10 0.038 C +ATOM 1819 CG LEU A 199 -19.276 -15.367 10.195 1.00 19.40 -0.020 C +ATOM 1820 CD1 LEU A 199 -18.415 -14.156 9.786 1.00 18.92 0.009 C +ATOM 1821 CD2 LEU A 199 -18.523 -16.291 11.176 1.00 17.77 0.009 C +ATOM 1822 H LEU A 199 -22.498 -15.634 9.059 1.00 22.00 0.163 HD +ATOM 1823 N LYS A 200 -22.864 -16.177 13.058 1.00 26.53 -0.346 N +ATOM 1824 CA LYS A 200 -23.787 -15.831 14.146 1.00 29.51 0.176 C +ATOM 1825 C LYS A 200 -25.286 -15.951 13.778 1.00 29.72 0.241 C +ATOM 1826 O LYS A 200 -26.116 -15.245 14.350 1.00 29.36 -0.271 OA +ATOM 1827 CB LYS A 200 -23.406 -14.457 14.748 1.00 30.41 0.035 C +ATOM 1828 CG LYS A 200 -21.971 -14.419 15.317 1.00 31.63 0.004 C +ATOM 1829 CD LYS A 200 -21.560 -13.049 15.879 1.00 33.61 0.027 C +ATOM 1830 CE LYS A 200 -22.354 -12.625 17.128 1.00 34.35 0.229 C +ATOM 1831 NZ LYS A 200 -21.982 -11.275 17.582 1.00 32.92 -0.079 N +ATOM 1832 H LYS A 200 -22.154 -16.857 13.299 1.00 26.53 0.163 HD +ATOM 1833 HZ1 LYS A 200 -22.188 -10.619 16.837 1.00 32.92 0.274 HD +ATOM 1834 HZ2 LYS A 200 -22.525 -11.029 18.396 1.00 32.92 0.274 HD +ATOM 1835 HZ3 LYS A 200 -20.997 -11.241 17.801 1.00 32.92 0.274 HD +ATOM 1836 N SER A 201 -25.601 -16.855 12.835 1.00 29.27 -0.344 N +ATOM 1837 C SER A 201 -27.639 -18.158 13.273 1.00 28.01 0.243 C +ATOM 1838 O SER A 201 -27.120 -19.259 13.440 1.00 28.44 -0.271 OA +ATOM 1839 H SER A 201 -24.863 -17.403 12.417 1.00 29.27 0.163 HD +ATOM 1840 N SER A 202 -28.800 -17.772 13.824 1.00 26.48 -0.344 N +ATOM 1841 CA SER A 202 -29.654 -18.629 14.648 1.00 26.97 0.200 C +ATOM 1842 C SER A 202 -30.727 -19.358 13.813 1.00 26.52 0.243 C +ATOM 1843 O SER A 202 -31.234 -20.382 14.271 1.00 25.83 -0.271 OA +ATOM 1844 CB SER A 202 -30.287 -17.784 15.770 1.00 27.28 0.199 C +ATOM 1845 OG SER A 202 -31.006 -18.568 16.699 1.00 27.82 -0.398 OA +ATOM 1846 H SER A 202 -29.170 -16.857 13.604 1.00 26.48 0.163 HD +ATOM 1847 HG SER A 202 -30.399 -19.176 17.130 1.00 27.82 0.209 HD +ATOM 1848 N TYR A 203 -31.057 -18.840 12.615 1.00 25.90 -0.346 N +ATOM 1849 C TYR A 203 -31.933 -18.937 10.292 1.00 24.39 0.241 C +ATOM 1850 O TYR A 203 -31.204 -17.985 10.011 1.00 26.47 -0.271 OA +ATOM 1851 H TYR A 203 -30.602 -18.004 12.274 1.00 25.90 0.163 HD +ATOM 1852 N TYR A 204 -32.737 -19.567 9.422 1.00 22.68 -0.346 N +ATOM 1853 C TYR A 204 -34.446 -19.611 7.668 1.00 20.46 0.241 C +ATOM 1854 O TYR A 204 -34.861 -20.685 8.104 1.00 18.68 -0.271 OA +ATOM 1855 H TYR A 204 -33.283 -20.359 9.738 1.00 22.68 0.163 HD +ATOM 1856 N MET A 205 -35.155 -18.809 6.857 1.00 23.10 -0.346 N +ATOM 1857 CA MET A 205 -36.534 -19.045 6.426 1.00 25.53 0.177 C +ATOM 1858 C MET A 205 -36.573 -19.527 4.973 1.00 26.94 0.241 C +ATOM 1859 O MET A 205 -35.950 -18.907 4.112 1.00 27.77 -0.271 OA +ATOM 1860 CB MET A 205 -37.350 -17.736 6.538 1.00 27.02 0.045 C +ATOM 1861 CG MET A 205 -37.386 -17.107 7.937 1.00 26.54 0.076 C +ATOM 1862 SD MET A 205 -38.051 -18.128 9.276 1.00 28.52 -0.173 SA +ATOM 1863 CE MET A 205 -39.763 -18.313 8.708 1.00 27.24 0.089 C +ATOM 1864 H MET A 205 -34.742 -17.936 6.550 1.00 23.10 0.163 HD +ATOM 1865 N ILE A 206 -37.368 -20.576 4.719 1.00 28.80 -0.346 N +ATOM 1866 CA ILE A 206 -37.704 -21.055 3.380 1.00 30.80 0.180 C +ATOM 1867 C ILE A 206 -39.206 -20.807 3.209 1.00 33.68 0.241 C +ATOM 1868 O ILE A 206 -40.025 -21.656 3.570 1.00 33.64 -0.271 OA +ATOM 1869 CB ILE A 206 -37.386 -22.566 3.190 1.00 30.50 0.013 C +ATOM 1870 CG1 ILE A 206 -35.898 -22.825 3.504 1.00 29.94 0.002 C +ATOM 1871 CG2 ILE A 206 -37.752 -23.065 1.769 1.00 30.39 0.012 C +ATOM 1872 CD1 ILE A 206 -35.451 -24.278 3.317 1.00 27.68 0.005 C +ATOM 1873 H ILE A 206 -37.868 -21.016 5.483 1.00 28.80 0.163 HD +ATOM 1874 N GLY A 207 -39.531 -19.592 2.734 1.00 37.06 -0.351 N +ATOM 1875 CA GLY A 207 -40.894 -19.075 2.692 1.00 38.55 0.225 C +ATOM 1876 C GLY A 207 -41.399 -18.911 4.131 1.00 40.38 0.236 C +ATOM 1877 O GLY A 207 -40.875 -18.089 4.884 1.00 38.85 -0.272 OA +ATOM 1878 H GLY A 207 -38.792 -18.948 2.492 1.00 37.06 0.163 HD +ATOM 1879 N GLU A 208 -42.415 -19.711 4.486 1.00 42.25 -0.346 N +ATOM 1880 CA GLU A 208 -43.052 -19.711 5.800 1.00 43.48 0.177 C +ATOM 1881 C GLU A 208 -42.328 -20.606 6.832 1.00 42.16 0.241 C +ATOM 1882 O GLU A 208 -42.389 -20.302 8.023 1.00 41.75 -0.271 OA +ATOM 1883 CB GLU A 208 -44.530 -20.126 5.602 1.00 47.09 0.045 C +ATOM 1884 CG GLU A 208 -45.447 -19.940 6.829 1.00 52.24 0.116 C +ATOM 1885 CD GLU A 208 -45.570 -18.469 7.252 1.00 54.91 0.172 C +ATOM 1886 OE1 GLU A 208 -44.909 -18.097 8.246 1.00 55.07 -0.648 OA +ATOM 1887 OE2 GLU A 208 -46.313 -17.734 6.564 1.00 55.42 -0.648 OA +ATOM 1888 H GLU A 208 -42.788 -20.366 3.814 1.00 42.25 0.163 HD +ATOM 1889 N GLN A 209 -41.662 -21.684 6.378 1.00 40.30 -0.346 N +ATOM 1890 CA GLN A 209 -40.988 -22.654 7.247 1.00 37.79 0.177 C +ATOM 1891 C GLN A 209 -39.650 -22.106 7.771 1.00 37.83 0.241 C +ATOM 1892 O GLN A 209 -38.854 -21.604 6.979 1.00 38.15 -0.271 OA +ATOM 1893 CB GLN A 209 -40.785 -23.973 6.466 1.00 37.43 0.044 C +ATOM 1894 CG GLN A 209 -40.162 -25.132 7.278 1.00 36.22 0.105 C +ATOM 1895 CD GLN A 209 -41.045 -25.652 8.417 1.00 34.98 0.215 C +ATOM 1896 OE1 GLN A 209 -42.270 -25.640 8.324 1.00 33.08 -0.274 OA +ATOM 1897 NE2 GLN A 209 -40.421 -26.146 9.489 1.00 35.21 -0.370 N +ATOM 1898 H GLN A 209 -41.609 -21.858 5.384 1.00 40.30 0.163 HD +ATOM 1899 2HE2 GLN A 209 -40.959 -26.516 10.259 1.00 35.21 0.159 HD +ATOM 1900 1HE2 GLN A 209 -39.413 -26.139 9.544 1.00 35.21 0.159 HD +ATOM 1901 N LYS A 210 -39.420 -22.261 9.084 1.00 37.82 -0.346 N +ATOM 1902 CA LYS A 210 -38.191 -21.862 9.766 1.00 37.71 0.176 C +ATOM 1903 C LYS A 210 -37.287 -23.080 10.000 1.00 36.12 0.241 C +ATOM 1904 O LYS A 210 -37.752 -24.100 10.511 1.00 37.81 -0.271 OA +ATOM 1905 CB LYS A 210 -38.569 -21.172 11.094 1.00 39.90 0.035 C +ATOM 1906 CG LYS A 210 -37.373 -20.684 11.933 1.00 42.38 0.004 C +ATOM 1907 CD LYS A 210 -37.818 -19.790 13.100 1.00 43.87 0.027 C +ATOM 1908 CE LYS A 210 -36.689 -19.530 14.106 1.00 45.42 0.229 C +ATOM 1909 NZ LYS A 210 -37.111 -18.630 15.192 1.00 46.79 -0.079 N +ATOM 1910 H LYS A 210 -40.121 -22.704 9.661 1.00 37.82 0.163 HD +ATOM 1911 HZ1 LYS A 210 -37.889 -19.040 15.689 1.00 46.79 0.274 HD +ATOM 1912 HZ2 LYS A 210 -36.341 -18.488 15.831 1.00 46.79 0.274 HD +ATOM 1913 HZ3 LYS A 210 -37.391 -17.741 14.803 1.00 46.79 0.274 HD +ATOM 1914 N PHE A 211 -36.003 -22.914 9.655 1.00 33.50 -0.346 N +ATOM 1915 CA PHE A 211 -34.926 -23.872 9.890 1.00 30.87 0.180 C +ATOM 1916 C PHE A 211 -33.937 -23.262 10.882 1.00 31.27 0.241 C +ATOM 1917 O PHE A 211 -33.607 -22.085 10.759 1.00 30.79 -0.271 OA +ATOM 1918 CB PHE A 211 -34.219 -24.195 8.559 1.00 29.62 0.073 C +ATOM 1919 CG PHE A 211 -35.070 -25.023 7.620 1.00 29.47 -0.056 A +ATOM 1920 CD1 PHE A 211 -35.017 -26.430 7.683 1.00 29.77 0.007 A +ATOM 1921 CD2 PHE A 211 -36.071 -24.408 6.841 1.00 28.81 0.007 A +ATOM 1922 CE1 PHE A 211 -35.932 -27.196 6.978 1.00 28.00 0.001 A +ATOM 1923 CE2 PHE A 211 -36.975 -25.190 6.141 1.00 28.55 0.001 A +ATOM 1924 CZ PHE A 211 -36.912 -26.574 6.219 1.00 27.97 0.000 A +ATOM 1925 H PHE A 211 -35.712 -22.041 9.234 1.00 33.50 0.163 HD +ATOM 1926 N SER A 212 -33.468 -24.082 11.831 1.00 32.46 -0.344 N +ATOM 1927 CA SER A 212 -32.464 -23.705 12.824 1.00 34.93 0.200 C +ATOM 1928 C SER A 212 -31.058 -23.638 12.206 1.00 35.62 0.243 C +ATOM 1929 O SER A 212 -30.811 -24.216 11.146 1.00 35.21 -0.271 OA +ATOM 1930 CB SER A 212 -32.504 -24.724 13.975 1.00 36.32 0.199 C +ATOM 1931 OG SER A 212 -33.731 -24.629 14.670 1.00 38.98 -0.398 OA +ATOM 1932 H SER A 212 -33.796 -25.039 11.870 1.00 32.46 0.163 HD +ATOM 1933 HG SER A 212 -34.442 -24.859 14.064 1.00 38.98 0.209 HD +ATOM 1934 N SER A 213 -30.160 -22.930 12.900 1.00 36.03 -0.344 N +ATOM 1935 C SER A 213 -27.957 -22.440 13.776 1.00 35.12 0.243 C +ATOM 1936 O SER A 213 -28.455 -21.728 14.643 1.00 36.37 -0.271 OA +ATOM 1937 H SER A 213 -30.437 -22.461 13.752 1.00 36.03 0.163 HD +ATOM 1938 N LEU A 214 -26.747 -23.008 13.890 1.00 33.15 -0.346 N +ATOM 1939 CA LEU A 214 -25.860 -22.826 15.041 1.00 32.45 0.177 C +ATOM 1940 C LEU A 214 -25.116 -21.479 14.905 1.00 31.20 0.243 C +ATOM 1941 O LEU A 214 -24.340 -21.344 13.957 1.00 28.69 -0.271 OA +ATOM 1942 CB LEU A 214 -24.887 -24.024 15.072 1.00 32.62 0.038 C +ATOM 1943 CG LEU A 214 -23.871 -24.034 16.236 1.00 32.03 -0.020 C +ATOM 1944 CD1 LEU A 214 -24.535 -24.112 17.621 1.00 32.05 0.009 C +ATOM 1945 CD2 LEU A 214 -22.852 -25.166 16.039 1.00 30.25 0.009 C +ATOM 1946 H LEU A 214 -26.404 -23.608 13.150 1.00 33.15 0.163 HD +ATOM 1947 N PRO A 215 -25.371 -20.502 15.810 1.00 30.05 -0.337 N +ATOM 1948 CA PRO A 215 -24.766 -19.164 15.708 1.00 30.09 0.179 C +ATOM 1949 C PRO A 215 -23.295 -19.152 16.163 1.00 30.97 0.241 C +ATOM 1950 O PRO A 215 -23.018 -18.938 17.344 1.00 31.11 -0.271 OA +ATOM 1951 CB PRO A 215 -25.688 -18.294 16.579 1.00 29.03 0.037 C +ATOM 1952 CG PRO A 215 -26.177 -19.234 17.669 1.00 28.35 0.022 C +ATOM 1953 CD PRO A 215 -26.299 -20.571 16.945 1.00 28.83 0.127 C +ATOM 1954 N LEU A 216 -22.384 -19.390 15.209 1.00 30.42 -0.346 N +ATOM 1955 CA LEU A 216 -20.945 -19.455 15.453 1.00 30.35 0.177 C +ATOM 1956 C LEU A 216 -20.278 -18.138 15.047 1.00 30.06 0.240 C +ATOM 1957 O LEU A 216 -20.531 -17.636 13.952 1.00 30.78 -0.271 OA +ATOM 1958 CB LEU A 216 -20.334 -20.617 14.640 1.00 29.59 0.038 C +ATOM 1959 CG LEU A 216 -20.828 -22.018 15.050 1.00 30.57 -0.020 C +ATOM 1960 CD1 LEU A 216 -20.342 -23.095 14.061 1.00 30.46 0.009 C +ATOM 1961 CD2 LEU A 216 -20.466 -22.359 16.512 1.00 29.95 0.009 C +ATOM 1962 H LEU A 216 -22.686 -19.581 14.265 1.00 30.42 0.163 HD +ATOM 1963 N GLY A 217 -19.381 -17.647 15.915 1.00 27.74 -0.351 N +ATOM 1964 CA GLY A 217 -18.450 -16.571 15.586 1.00 26.87 0.225 C +ATOM 1965 C GLY A 217 -17.277 -17.146 14.776 1.00 27.09 0.236 C +ATOM 1966 O GLY A 217 -17.068 -18.360 14.738 1.00 26.34 -0.272 OA +ATOM 1967 H GLY A 217 -19.232 -18.124 16.792 1.00 27.74 0.163 HD +ATOM 1968 N ARG A 218 -16.486 -16.255 14.159 1.00 27.33 -0.346 N +ATOM 1969 CA ARG A 218 -15.261 -16.600 13.426 1.00 27.67 0.176 C +ATOM 1970 C ARG A 218 -14.195 -17.264 14.323 1.00 27.59 0.241 C +ATOM 1971 O ARG A 218 -13.489 -18.149 13.847 1.00 27.76 -0.271 OA +ATOM 1972 CB ARG A 218 -14.727 -15.341 12.707 1.00 29.57 0.036 C +ATOM 1973 CG ARG A 218 -14.164 -14.249 13.643 1.00 31.69 0.023 C +ATOM 1974 CD ARG A 218 -13.959 -12.875 12.987 1.00 33.68 0.138 C +ATOM 1975 NE ARG A 218 -15.239 -12.185 12.736 1.00 35.70 -0.227 N +ATOM 1976 CZ ARG A 218 -15.418 -10.888 12.421 1.00 34.93 0.665 C +ATOM 1977 NH1 ARG A 218 -14.385 -10.051 12.240 1.00 34.68 -0.235 N +ATOM 1978 NH2 ARG A 218 -16.666 -10.420 12.292 1.00 33.59 -0.235 N +ATOM 1979 H ARG A 218 -16.692 -15.270 14.241 1.00 27.33 0.163 HD +ATOM 1980 HE ARG A 218 -16.062 -12.758 12.846 1.00 35.70 0.177 HD +ATOM 1981 HH12 ARG A 218 -14.537 -9.081 12.006 1.00 34.68 0.174 HD +ATOM 1982 HH11 ARG A 218 -13.440 -10.394 12.343 1.00 34.68 0.174 HD +ATOM 1983 HH22 ARG A 218 -16.828 -9.450 12.061 1.00 33.59 0.174 HD +ATOM 1984 HH21 ARG A 218 -17.459 -11.029 12.429 1.00 33.59 0.174 HD +ATOM 1985 N GLU A 219 -14.148 -16.867 15.607 1.00 26.93 -0.346 N +ATOM 1986 CA GLU A 219 -13.294 -17.430 16.652 1.00 27.13 0.177 C +ATOM 1987 C GLU A 219 -13.598 -18.912 16.922 1.00 27.03 0.241 C +ATOM 1988 O GLU A 219 -12.665 -19.713 16.956 1.00 27.38 -0.271 OA +ATOM 1989 CB GLU A 219 -13.419 -16.607 17.958 1.00 27.81 0.045 C +ATOM 1990 CG GLU A 219 -12.962 -15.129 17.857 1.00 30.40 0.116 C +ATOM 1991 CD GLU A 219 -13.959 -14.109 17.273 1.00 31.80 0.172 C +ATOM 1992 OE1 GLU A 219 -15.164 -14.428 17.150 1.00 32.15 -0.648 OA +ATOM 1993 OE2 GLU A 219 -13.482 -13.001 16.942 1.00 30.87 -0.648 OA +ATOM 1994 H GLU A 219 -14.759 -16.120 15.912 1.00 26.93 0.163 HD +ATOM 1995 N ALA A 220 -14.892 -19.246 17.075 1.00 26.17 -0.346 N +ATOM 1996 CA ALA A 220 -15.378 -20.606 17.315 1.00 24.40 0.172 C +ATOM 1997 C ALA A 220 -15.205 -21.536 16.103 1.00 24.95 0.240 C +ATOM 1998 O ALA A 220 -14.866 -22.701 16.305 1.00 25.48 -0.271 OA +ATOM 1999 CB ALA A 220 -16.849 -20.554 17.753 1.00 23.25 0.042 C +ATOM 2000 H ALA A 220 -15.598 -18.527 17.004 1.00 26.17 0.163 HD +ATOM 2001 N VAL A 221 -15.406 -21.006 14.881 1.00 25.45 -0.346 N +ATOM 2002 CA VAL A 221 -15.191 -21.726 13.623 1.00 25.20 0.180 C +ATOM 2003 C VAL A 221 -13.706 -22.071 13.410 1.00 25.60 0.241 C +ATOM 2004 O VAL A 221 -13.411 -23.241 13.175 1.00 23.65 -0.271 OA +ATOM 2005 CB VAL A 221 -15.716 -20.938 12.386 1.00 25.94 0.009 C +ATOM 2006 CG1 VAL A 221 -15.285 -21.502 11.014 1.00 25.32 0.012 C +ATOM 2007 CG2 VAL A 221 -17.249 -20.837 12.405 1.00 26.65 0.012 C +ATOM 2008 H VAL A 221 -15.695 -20.040 14.799 1.00 25.45 0.163 HD +ATOM 2009 N GLU A 222 -12.808 -21.070 13.524 1.00 27.52 -0.346 N +ATOM 2010 CA GLU A 222 -11.356 -21.259 13.420 1.00 28.79 0.177 C +ATOM 2011 C GLU A 222 -10.802 -22.230 14.467 1.00 28.05 0.241 C +ATOM 2012 O GLU A 222 -9.990 -23.077 14.103 1.00 29.10 -0.271 OA +ATOM 2013 CB GLU A 222 -10.593 -19.924 13.510 1.00 29.94 0.045 C +ATOM 2014 CG GLU A 222 -10.747 -19.026 12.266 1.00 31.58 0.116 C +ATOM 2015 CD GLU A 222 -9.946 -17.715 12.332 1.00 34.40 0.172 C +ATOM 2016 OE1 GLU A 222 -8.846 -17.714 12.930 1.00 35.08 -0.648 OA +ATOM 2017 OE2 GLU A 222 -10.443 -16.719 11.762 1.00 34.68 -0.648 OA +ATOM 2018 H GLU A 222 -13.122 -20.127 13.715 1.00 27.52 0.163 HD +ATOM 2019 N ALA A 223 -11.282 -22.119 15.720 1.00 26.46 -0.346 N +ATOM 2020 CA ALA A 223 -10.967 -23.042 16.807 1.00 27.51 0.172 C +ATOM 2021 C ALA A 223 -11.366 -24.480 16.457 1.00 28.43 0.240 C +ATOM 2022 O ALA A 223 -10.479 -25.318 16.348 1.00 29.64 -0.271 OA +ATOM 2023 CB ALA A 223 -11.615 -22.571 18.117 1.00 25.80 0.042 C +ATOM 2024 H ALA A 223 -11.937 -21.379 15.939 1.00 26.46 0.163 HD +ATOM 2025 N ALA A 224 -12.661 -24.723 16.194 1.00 29.43 -0.346 N +ATOM 2026 CA ALA A 224 -13.204 -26.037 15.838 1.00 30.11 0.172 C +ATOM 2027 C ALA A 224 -12.574 -26.704 14.600 1.00 31.59 0.240 C +ATOM 2028 O ALA A 224 -12.584 -27.929 14.553 1.00 32.21 -0.271 OA +ATOM 2029 CB ALA A 224 -14.726 -25.929 15.676 1.00 30.08 0.042 C +ATOM 2030 H ALA A 224 -13.333 -23.968 16.255 1.00 29.43 0.163 HD +ATOM 2031 N VAL A 225 -12.029 -25.917 13.653 1.00 32.27 -0.346 N +ATOM 2032 CA VAL A 225 -11.314 -26.396 12.466 1.00 32.56 0.180 C +ATOM 2033 C VAL A 225 -9.842 -26.737 12.776 1.00 34.01 0.241 C +ATOM 2034 O VAL A 225 -9.397 -27.822 12.406 1.00 34.19 -0.271 OA +ATOM 2035 CB VAL A 225 -11.408 -25.366 11.299 1.00 32.82 0.009 C +ATOM 2036 CG1 VAL A 225 -10.432 -25.580 10.123 1.00 31.44 0.012 C +ATOM 2037 CG2 VAL A 225 -12.840 -25.331 10.738 1.00 32.05 0.012 C +ATOM 2038 H VAL A 225 -12.090 -24.913 13.757 1.00 32.27 0.163 HD +ATOM 2039 N LYS A 226 -9.121 -25.850 13.486 1.00 35.68 -0.346 N +ATOM 2040 CA LYS A 226 -7.757 -26.098 13.969 1.00 38.12 0.176 C +ATOM 2041 C LYS A 226 -7.674 -27.311 14.909 1.00 37.21 0.241 C +ATOM 2042 O LYS A 226 -6.843 -28.193 14.694 1.00 35.90 -0.271 OA +ATOM 2043 CB LYS A 226 -7.187 -24.837 14.646 1.00 41.09 0.035 C +ATOM 2044 CG LYS A 226 -6.840 -23.707 13.662 1.00 44.70 0.004 C +ATOM 2045 CD LYS A 226 -6.353 -22.425 14.356 1.00 44.81 0.027 C +ATOM 2046 CE LYS A 226 -4.963 -22.574 15.002 1.00 45.92 0.229 C +ATOM 2047 NZ LYS A 226 -4.499 -21.312 15.604 1.00 46.36 -0.079 N +ATOM 2048 H LYS A 226 -9.542 -24.975 13.774 1.00 35.68 0.163 HD +ATOM 2049 HZ1 LYS A 226 -5.147 -21.027 16.324 1.00 46.36 0.274 HD +ATOM 2050 HZ2 LYS A 226 -3.584 -21.448 16.011 1.00 46.36 0.274 HD +ATOM 2051 HZ3 LYS A 226 -4.450 -20.596 14.894 1.00 46.36 0.274 HD +ATOM 2052 N GLU A 227 -8.600 -27.349 15.881 1.00 37.08 -0.346 N +ATOM 2053 CA GLU A 227 -8.771 -28.411 16.869 1.00 37.73 0.177 C +ATOM 2054 C GLU A 227 -9.477 -29.675 16.305 1.00 36.40 0.241 C +ATOM 2055 O GLU A 227 -9.715 -30.600 17.081 1.00 36.77 -0.271 OA +ATOM 2056 CB GLU A 227 -9.507 -27.862 18.126 1.00 41.01 0.045 C +ATOM 2057 CG GLU A 227 -8.989 -26.573 18.838 1.00 43.07 0.116 C +ATOM 2058 CD GLU A 227 -7.494 -26.245 18.712 1.00 44.28 0.172 C +ATOM 2059 OE1 GLU A 227 -6.689 -27.026 19.265 1.00 44.94 -0.648 OA +ATOM 2060 OE2 GLU A 227 -7.179 -25.203 18.092 1.00 44.60 -0.648 OA +ATOM 2061 H GLU A 227 -9.246 -26.574 15.969 1.00 37.08 0.163 HD +ATOM 2062 N ALA A 228 -9.774 -29.723 14.989 1.00 34.63 -0.346 N +ATOM 2063 CA ALA A 228 -10.280 -30.905 14.272 1.00 32.38 0.172 C +ATOM 2064 C ALA A 228 -9.267 -31.493 13.270 1.00 31.82 0.240 C +ATOM 2065 O ALA A 228 -9.609 -32.471 12.603 1.00 32.60 -0.271 OA +ATOM 2066 CB ALA A 228 -11.605 -30.582 13.563 1.00 32.49 0.042 C +ATOM 2067 H ALA A 228 -9.576 -28.915 14.414 1.00 34.63 0.163 HD +ATOM 2068 N GLY A 229 -8.045 -30.938 13.199 1.00 31.03 -0.351 N +ATOM 2069 CA GLY A 229 -6.944 -31.523 12.435 1.00 30.36 0.225 C +ATOM 2070 C GLY A 229 -6.761 -30.855 11.067 1.00 30.12 0.236 C +ATOM 2071 O GLY A 229 -6.519 -31.563 10.088 1.00 30.95 -0.272 OA +ATOM 2072 H GLY A 229 -7.832 -30.131 13.770 1.00 31.03 0.163 HD +ATOM 2073 N TYR A 230 -6.859 -29.514 10.994 1.00 29.02 -0.346 N +ATOM 2074 CA TYR A 230 -6.643 -28.744 9.766 1.00 29.35 0.180 C +ATOM 2075 C TYR A 230 -5.785 -27.494 10.034 1.00 31.73 0.241 C +ATOM 2076 O TYR A 230 -5.962 -26.833 11.054 1.00 32.65 -0.271 OA +ATOM 2077 CB TYR A 230 -7.997 -28.313 9.166 1.00 29.07 0.073 C +ATOM 2078 CG TYR A 230 -8.977 -29.418 8.812 1.00 28.15 -0.056 A +ATOM 2079 CD1 TYR A 230 -8.950 -30.002 7.530 1.00 28.37 0.010 A +ATOM 2080 CD2 TYR A 230 -9.944 -29.843 9.748 1.00 27.79 0.010 A +ATOM 2081 CE1 TYR A 230 -9.883 -30.998 7.187 1.00 28.50 0.037 A +ATOM 2082 CE2 TYR A 230 -10.887 -30.826 9.404 1.00 28.53 0.037 A +ATOM 2083 CZ TYR A 230 -10.863 -31.391 8.116 1.00 29.40 0.065 A +ATOM 2084 OH TYR A 230 -11.811 -32.293 7.749 1.00 29.93 -0.361 OA +ATOM 2085 H TYR A 230 -7.069 -28.976 11.824 1.00 29.02 0.163 HD +ATOM 2086 HH TYR A 230 -12.466 -32.465 8.434 1.00 29.93 0.217 HD +ATOM 2087 N THR A 231 -4.920 -27.157 9.067 1.00 33.90 -0.344 N +ATOM 2088 CA THR A 231 -4.210 -25.879 8.957 1.00 32.98 0.205 C +ATOM 2089 C THR A 231 -5.054 -24.931 8.088 1.00 31.19 0.243 C +ATOM 2090 O THR A 231 -5.565 -25.396 7.078 1.00 31.76 -0.271 OA +ATOM 2091 CB THR A 231 -2.862 -26.068 8.205 1.00 34.49 0.146 C +ATOM 2092 OG1 THR A 231 -2.105 -27.084 8.828 1.00 36.38 -0.393 OA +ATOM 2093 CG2 THR A 231 -1.981 -24.807 8.146 1.00 35.08 0.042 C +ATOM 2094 H THR A 231 -4.865 -27.748 8.245 1.00 33.90 0.163 HD +ATOM 2095 HG1 THR A 231 -2.605 -27.902 8.784 1.00 36.38 0.210 HD +ATOM 2096 N ILE A 232 -5.194 -23.646 8.447 1.00 29.08 -0.346 N +ATOM 2097 CA ILE A 232 -5.998 -22.698 7.661 1.00 27.44 0.180 C +ATOM 2098 C ILE A 232 -5.090 -21.878 6.722 1.00 27.74 0.241 C +ATOM 2099 O ILE A 232 -4.233 -21.136 7.202 1.00 29.07 -0.271 OA +ATOM 2100 CB ILE A 232 -6.864 -21.781 8.576 1.00 26.70 0.013 C +ATOM 2101 CG1 ILE A 232 -7.925 -22.640 9.313 1.00 25.55 0.002 C +ATOM 2102 CG2 ILE A 232 -7.555 -20.618 7.827 1.00 27.09 0.012 C +ATOM 2103 CD1 ILE A 232 -8.725 -21.895 10.392 1.00 26.35 0.005 C +ATOM 2104 H ILE A 232 -4.744 -23.286 9.276 1.00 29.08 0.163 HD +ATOM 2105 N GLU A 233 -5.302 -22.040 5.402 1.00 29.31 -0.346 N +ATOM 2106 CA GLU A 233 -4.587 -21.340 4.327 1.00 29.21 0.177 C +ATOM 2107 C GLU A 233 -4.958 -19.852 4.264 1.00 26.95 0.241 C +ATOM 2108 O GLU A 233 -4.062 -19.011 4.186 1.00 29.45 -0.271 OA +ATOM 2109 CB GLU A 233 -4.864 -22.013 2.960 1.00 32.45 0.045 C +ATOM 2110 CG GLU A 233 -4.533 -23.518 2.887 1.00 36.32 0.116 C +ATOM 2111 CD GLU A 233 -3.039 -23.805 3.067 1.00 38.62 0.172 C +ATOM 2112 OE1 GLU A 233 -2.666 -24.251 4.174 1.00 38.37 -0.648 OA +ATOM 2113 OE2 GLU A 233 -2.288 -23.590 2.089 1.00 38.57 -0.648 OA +ATOM 2114 H GLU A 233 -6.041 -22.658 5.095 1.00 29.31 0.163 HD +ATOM 2115 N TRP A 234 -6.266 -19.567 4.341 0.50 22.63 -0.346 N +ATOM 2116 CA TRP A 234 -6.811 -18.224 4.493 0.50 19.69 0.181 C +ATOM 2117 C TRP A 234 -8.244 -18.301 5.027 0.50 18.79 0.241 C +ATOM 2118 O TRP A 234 -8.917 -19.321 4.870 0.50 16.84 -0.271 OA +ATOM 2119 CB TRP A 234 -6.710 -17.407 3.184 0.50 19.19 0.075 C +ATOM 2120 CG TRP A 234 -7.435 -17.900 1.964 0.50 19.37 -0.028 A +ATOM 2121 CD1 TRP A 234 -6.880 -18.629 0.968 0.50 19.57 0.096 A +ATOM 2122 CD2 TRP A 234 -8.837 -17.717 1.590 0.50 19.48 -0.002 A +ATOM 2123 NE1 TRP A 234 -7.808 -18.830 -0.032 0.50 20.30 -0.365 N +ATOM 2124 CE2 TRP A 234 -9.031 -18.285 0.296 0.50 20.12 0.042 A +ATOM 2125 CE3 TRP A 234 -9.962 -17.100 2.189 0.50 18.76 0.014 A +ATOM 2126 CZ2 TRP A 234 -10.258 -18.205 -0.379 0.50 20.39 0.030 A +ATOM 2127 CZ3 TRP A 234 -11.213 -17.068 1.542 0.50 17.69 0.001 A +ATOM 2128 CH2 TRP A 234 -11.364 -17.611 0.253 0.50 18.52 0.002 A +ATOM 2129 H TRP A 234 -6.938 -20.321 4.401 1.00 22.63 0.163 HD +ATOM 2130 HE1 TRP A 234 -7.583 -19.295 -0.904 1.00 20.30 0.165 HD +ATOM 2131 N PHE A 235 -8.668 -17.189 5.639 1.00 19.76 -0.346 N +ATOM 2132 CA PHE A 235 -9.993 -16.997 6.208 1.00 22.76 0.180 C +ATOM 2133 C PHE A 235 -10.414 -15.574 5.830 1.00 23.11 0.241 C +ATOM 2134 O PHE A 235 -9.666 -14.628 6.083 1.00 22.33 -0.271 OA +ATOM 2135 CB PHE A 235 -9.896 -17.177 7.738 1.00 22.48 0.073 C +ATOM 2136 CG PHE A 235 -11.211 -17.409 8.460 1.00 22.73 -0.056 A +ATOM 2137 CD1 PHE A 235 -11.576 -18.717 8.840 1.00 22.73 0.007 A +ATOM 2138 CD2 PHE A 235 -12.118 -16.352 8.691 1.00 24.11 0.007 A +ATOM 2139 CE1 PHE A 235 -12.779 -18.939 9.494 1.00 23.06 0.001 A +ATOM 2140 CE2 PHE A 235 -13.320 -16.603 9.339 1.00 23.90 0.001 A +ATOM 2141 CZ PHE A 235 -13.647 -17.888 9.747 1.00 23.16 0.000 A +ATOM 2142 H PHE A 235 -8.051 -16.392 5.707 1.00 19.76 0.163 HD +ATOM 2143 N GLU A 236 -11.610 -15.455 5.246 1.00 24.39 -0.346 N +ATOM 2144 CA GLU A 236 -12.234 -14.186 4.897 1.00 25.89 0.177 C +ATOM 2145 C GLU A 236 -13.563 -14.090 5.650 1.00 25.91 0.241 C +ATOM 2146 O GLU A 236 -14.250 -15.098 5.816 1.00 27.57 -0.271 OA +ATOM 2147 CB GLU A 236 -12.468 -14.145 3.376 1.00 27.15 0.045 C +ATOM 2148 CG GLU A 236 -12.910 -12.756 2.841 1.00 30.95 0.116 C +ATOM 2149 CD GLU A 236 -13.865 -12.780 1.643 1.00 34.18 0.172 C +ATOM 2150 OE1 GLU A 236 -13.756 -11.848 0.817 1.00 35.26 -0.648 OA +ATOM 2151 OE2 GLU A 236 -14.724 -13.686 1.576 1.00 34.92 -0.648 OA +ATOM 2152 H GLU A 236 -12.170 -16.281 5.073 1.00 24.39 0.163 HD +ATOM 2153 N VAL A 237 -13.905 -12.859 6.045 1.00 25.00 -0.346 N +ATOM 2154 CA VAL A 237 -15.200 -12.491 6.593 1.00 24.65 0.180 C +ATOM 2155 C VAL A 237 -15.732 -11.303 5.785 1.00 23.49 0.241 C +ATOM 2156 O VAL A 237 -15.009 -10.323 5.596 1.00 25.02 -0.271 OA +ATOM 2157 CB VAL A 237 -15.077 -12.069 8.084 1.00 25.70 0.009 C +ATOM 2158 CG1 VAL A 237 -16.326 -11.375 8.662 1.00 25.29 0.012 C +ATOM 2159 CG2 VAL A 237 -14.704 -13.276 8.955 1.00 25.33 0.012 C +ATOM 2160 H VAL A 237 -13.282 -12.087 5.855 1.00 25.00 0.163 HD +ATOM 2161 N ILE A 238 -17.008 -11.398 5.389 1.00 23.82 -0.346 N +ATOM 2162 CA ILE A 238 -17.800 -10.267 4.917 1.00 23.19 0.180 C +ATOM 2163 C ILE A 238 -18.872 -9.953 5.966 1.00 22.74 0.241 C +ATOM 2164 O ILE A 238 -19.333 -10.861 6.655 1.00 23.32 -0.271 OA +ATOM 2165 CB ILE A 238 -18.492 -10.551 3.553 1.00 22.60 0.013 C +ATOM 2166 CG1 ILE A 238 -19.576 -11.665 3.531 1.00 22.13 0.002 C +ATOM 2167 CG2 ILE A 238 -17.419 -10.784 2.483 1.00 23.62 0.012 C +ATOM 2168 CD1 ILE A 238 -20.348 -11.776 2.205 1.00 21.31 0.005 C +ATOM 2169 H ILE A 238 -17.528 -12.246 5.578 1.00 23.82 0.163 HD +ATOM 2170 N SER A 239 -19.243 -8.668 6.058 1.00 24.09 -0.344 N +ATOM 2171 CA SER A 239 -20.310 -8.176 6.930 1.00 25.42 0.200 C +ATOM 2172 C SER A 239 -21.709 -8.284 6.289 1.00 24.59 0.243 C +ATOM 2173 O SER A 239 -22.694 -8.280 7.028 1.00 26.10 -0.271 OA +ATOM 2174 CB SER A 239 -19.959 -6.735 7.354 1.00 25.11 0.199 C +ATOM 2175 OG SER A 239 -19.988 -5.830 6.265 1.00 25.48 -0.398 OA +ATOM 2176 H SER A 239 -18.797 -7.973 5.478 1.00 24.09 0.163 HD +ATOM 2177 HG SER A 239 -20.904 -5.650 6.038 1.00 25.48 0.209 HD +ATOM 2178 N GLN A 240 -21.762 -8.380 4.946 1.00 24.66 -0.346 N +ATOM 2179 CA GLN A 240 -22.955 -8.475 4.099 1.00 24.19 0.177 C +ATOM 2180 C GLN A 240 -23.888 -9.633 4.499 1.00 24.02 0.241 C +ATOM 2181 O GLN A 240 -23.573 -10.791 4.230 1.00 24.56 -0.271 OA +ATOM 2182 CB GLN A 240 -22.486 -8.543 2.624 1.00 26.06 0.044 C +ATOM 2183 CG GLN A 240 -23.553 -8.866 1.555 1.00 26.67 0.105 C +ATOM 2184 CD GLN A 240 -24.683 -7.840 1.475 1.00 25.45 0.215 C +ATOM 2185 OE1 GLN A 240 -24.446 -6.680 1.148 1.00 26.83 -0.274 OA +ATOM 2186 NE2 GLN A 240 -25.920 -8.261 1.739 1.00 24.46 -0.370 N +ATOM 2187 H GLN A 240 -20.887 -8.390 4.442 1.00 24.66 0.163 HD +ATOM 2188 2HE2 GLN A 240 -26.693 -7.613 1.692 1.00 24.46 0.159 HD +ATOM 2189 1HE2 GLN A 240 -26.098 -9.215 2.021 1.00 24.46 0.159 HD +ATOM 2190 N SER A 241 -25.006 -9.275 5.146 1.00 23.79 -0.344 N +ATOM 2191 CA SER A 241 -25.985 -10.191 5.729 1.00 24.39 0.200 C +ATOM 2192 C SER A 241 -27.181 -10.390 4.790 1.00 25.71 0.243 C +ATOM 2193 O SER A 241 -27.423 -9.548 3.927 1.00 24.32 -0.271 OA +ATOM 2194 CB SER A 241 -26.482 -9.549 7.036 1.00 23.46 0.199 C +ATOM 2195 OG SER A 241 -25.425 -9.480 7.966 1.00 24.18 -0.398 OA +ATOM 2196 H SER A 241 -25.189 -8.294 5.298 1.00 23.79 0.163 HD +ATOM 2197 HG SER A 241 -24.704 -8.975 7.577 1.00 24.18 0.209 HD +ATOM 2198 N TYR A 242 -27.941 -11.475 5.015 1.00 28.11 -0.346 N +ATOM 2199 C TYR A 242 -30.285 -10.672 4.899 1.00 28.99 0.241 C +ATOM 2200 O TYR A 242 -30.095 -10.080 5.965 1.00 29.37 -0.271 OA +ATOM 2201 H TYR A 242 -27.673 -12.125 5.739 1.00 28.11 0.163 HD +ATOM 2202 N SER A 243 -31.383 -10.518 4.137 1.00 29.55 -0.344 N +ATOM 2203 CA SER A 243 -32.572 -9.757 4.536 1.00 31.70 0.200 C +ATOM 2204 C SER A 243 -33.110 -10.269 5.883 1.00 33.23 0.243 C +ATOM 2205 O SER A 243 -33.039 -11.471 6.134 1.00 33.43 -0.271 OA +ATOM 2206 CB SER A 243 -33.671 -9.897 3.461 1.00 33.11 0.199 C +ATOM 2207 OG SER A 243 -33.320 -9.226 2.269 1.00 35.53 -0.398 OA +ATOM 2208 H SER A 243 -31.468 -11.048 3.276 1.00 29.55 0.163 HD +ATOM 2209 HG SER A 243 -32.946 -9.876 1.663 1.00 35.53 0.209 HD +ATOM 2210 N SER A 244 -33.625 -9.360 6.724 1.00 34.34 -0.344 N +ATOM 2211 CA SER A 244 -34.143 -9.669 8.064 1.00 37.53 0.200 C +ATOM 2212 C SER A 244 -35.250 -10.745 8.089 1.00 37.10 0.243 C +ATOM 2213 O SER A 244 -35.300 -11.541 9.027 1.00 36.91 -0.271 OA +ATOM 2214 CB SER A 244 -34.585 -8.351 8.732 1.00 39.76 0.199 C +ATOM 2215 OG SER A 244 -35.725 -7.790 8.107 1.00 41.76 -0.398 OA +ATOM 2216 H SER A 244 -33.651 -8.386 6.457 1.00 34.34 0.163 HD +ATOM 2217 HG SER A 244 -36.499 -8.295 8.367 1.00 41.76 0.209 HD +ATOM 2218 N THR A 245 -36.073 -10.771 7.027 1.00 37.05 -0.344 N +ATOM 2219 CA THR A 245 -37.114 -11.764 6.772 1.00 37.40 0.205 C +ATOM 2220 C THR A 245 -36.559 -13.153 6.382 1.00 37.59 0.243 C +ATOM 2221 O THR A 245 -37.262 -14.141 6.579 1.00 38.44 -0.271 OA +ATOM 2222 CB THR A 245 -38.045 -11.283 5.622 1.00 35.89 0.146 C +ATOM 2223 OG1 THR A 245 -37.419 -11.317 4.348 1.00 35.75 -0.393 OA +ATOM 2224 CG2 THR A 245 -38.619 -9.874 5.845 1.00 35.24 0.042 C +ATOM 2225 H THR A 245 -35.950 -10.079 6.301 1.00 37.05 0.163 HD +ATOM 2226 HG1 THR A 245 -37.242 -12.232 4.117 1.00 35.75 0.210 HD +ATOM 2227 N MET A 246 -35.336 -13.202 5.828 1.00 36.85 -0.346 N +ATOM 2228 CA MET A 246 -34.684 -14.412 5.332 1.00 35.88 0.177 C +ATOM 2229 C MET A 246 -33.819 -15.088 6.398 1.00 33.82 0.241 C +ATOM 2230 O MET A 246 -33.932 -16.299 6.542 1.00 32.64 -0.271 OA +ATOM 2231 CB MET A 246 -33.864 -14.081 4.071 1.00 37.73 0.045 C +ATOM 2232 CG MET A 246 -34.738 -13.767 2.847 1.00 38.72 0.076 C +ATOM 2233 SD MET A 246 -35.206 -15.214 1.861 1.00 38.76 -0.173 SA +ATOM 2234 CE MET A 246 -36.902 -15.463 2.443 1.00 40.00 0.089 C +ATOM 2235 H MET A 246 -34.800 -12.349 5.739 1.00 36.85 0.163 HD +ATOM 2236 N ALA A 247 -32.992 -14.323 7.126 1.00 32.48 -0.346 N +ATOM 2237 CA ALA A 247 -32.109 -14.837 8.175 1.00 31.58 0.172 C +ATOM 2238 C ALA A 247 -31.566 -13.690 9.037 1.00 31.99 0.240 C +ATOM 2239 O ALA A 247 -31.581 -12.533 8.614 1.00 32.99 -0.271 OA +ATOM 2240 CB ALA A 247 -30.962 -15.670 7.565 1.00 32.02 0.042 C +ATOM 2241 H ALA A 247 -32.949 -13.324 6.963 1.00 32.48 0.163 HD +ATOM 2242 N ASN A 248 -31.085 -14.050 10.236 1.00 31.93 -0.346 N +ATOM 2243 CA ASN A 248 -30.559 -13.121 11.242 1.00 31.67 0.185 C +ATOM 2244 C ASN A 248 -29.018 -13.124 11.339 1.00 31.28 0.241 C +ATOM 2245 O ASN A 248 -28.492 -12.639 12.342 1.00 32.31 -0.271 OA +ATOM 2246 CB ASN A 248 -31.228 -13.406 12.609 1.00 31.89 0.137 C +ATOM 2247 CG ASN A 248 -30.745 -14.678 13.323 1.00 33.10 0.217 C +ATOM 2248 OD1 ASN A 248 -30.522 -15.712 12.697 1.00 35.44 -0.274 OA +ATOM 2249 ND2 ASN A 248 -30.581 -14.592 14.644 1.00 33.14 -0.370 N +ATOM 2250 H ASN A 248 -31.097 -15.025 10.506 1.00 31.93 0.163 HD +ATOM 2251 2HD2 ASN A 248 -30.252 -15.386 15.172 1.00 33.14 0.159 HD +ATOM 2252 1HD2 ASN A 248 -30.759 -13.721 15.123 1.00 33.14 0.159 HD +ATOM 2253 N GLY A 249 -28.320 -13.674 10.329 1.00 31.07 -0.351 N +ATOM 2254 CA GLY A 249 -26.859 -13.776 10.298 1.00 31.02 0.225 C +ATOM 2255 C GLY A 249 -26.185 -12.394 10.307 1.00 30.55 0.236 C +ATOM 2256 O GLY A 249 -26.755 -11.414 9.828 1.00 31.51 -0.272 OA +ATOM 2257 H GLY A 249 -28.822 -14.046 9.536 1.00 31.07 0.163 HD +ATOM 2258 N GLU A 250 -24.955 -12.349 10.838 1.00 29.41 -0.346 N +ATOM 2259 CA GLU A 250 -24.060 -11.192 10.839 1.00 29.21 0.177 C +ATOM 2260 C GLU A 250 -22.942 -11.442 9.819 1.00 27.75 0.240 C +ATOM 2261 O GLU A 250 -21.774 -11.581 10.186 1.00 27.21 -0.271 OA +ATOM 2262 CB GLU A 250 -23.492 -10.944 12.250 1.00 31.54 0.045 C +ATOM 2263 CG GLU A 250 -24.560 -10.657 13.326 1.00 36.16 0.116 C +ATOM 2264 CD GLU A 250 -23.994 -10.235 14.693 1.00 38.46 0.172 C +ATOM 2265 OE1 GLU A 250 -24.765 -10.333 15.672 1.00 38.68 -0.648 OA +ATOM 2266 OE2 GLU A 250 -22.812 -9.827 14.771 1.00 40.01 -0.648 OA +ATOM 2267 H GLU A 250 -24.547 -13.204 11.198 1.00 29.41 0.163 HD +ATOM 2268 N GLY A 251 -23.340 -11.514 8.543 1.00 25.53 -0.351 N +ATOM 2269 CA GLY A 251 -22.438 -11.764 7.433 1.00 24.09 0.225 C +ATOM 2270 C GLY A 251 -22.132 -13.256 7.288 1.00 23.88 0.236 C +ATOM 2271 O GLY A 251 -22.812 -14.109 7.863 1.00 22.30 -0.272 OA +ATOM 2272 H GLY A 251 -24.317 -11.374 8.325 1.00 25.53 0.163 HD +ATOM 2273 N LEU A 252 -21.122 -13.553 6.460 1.00 22.91 -0.346 N +ATOM 2274 CA LEU A 252 -20.683 -14.906 6.132 1.00 22.20 0.177 C +ATOM 2275 C LEU A 252 -19.155 -14.958 6.152 1.00 18.93 0.241 C +ATOM 2276 O LEU A 252 -18.503 -13.966 5.823 1.00 18.83 -0.271 OA +ATOM 2277 CB LEU A 252 -21.191 -15.328 4.730 1.00 24.62 0.038 C +ATOM 2278 CG LEU A 252 -22.726 -15.408 4.567 1.00 26.64 -0.020 C +ATOM 2279 CD1 LEU A 252 -23.359 -14.049 4.218 1.00 26.67 0.009 C +ATOM 2280 CD2 LEU A 252 -23.115 -16.479 3.535 1.00 27.73 0.009 C +ATOM 2281 H LEU A 252 -20.589 -12.807 6.036 1.00 22.91 0.163 HD +ATOM 2282 N PHE A 253 -18.619 -16.140 6.486 1.00 16.86 -0.346 N +ATOM 2283 CA PHE A 253 -17.207 -16.457 6.315 1.00 15.02 0.180 C +ATOM 2284 C PHE A 253 -17.049 -17.387 5.105 1.00 13.56 0.241 C +ATOM 2285 O PHE A 253 -17.979 -18.106 4.734 1.00 13.89 -0.271 OA +ATOM 2286 CB PHE A 253 -16.638 -17.087 7.611 1.00 13.63 0.073 C +ATOM 2287 CG PHE A 253 -16.962 -18.548 7.896 1.00 13.25 -0.056 A +ATOM 2288 CD1 PHE A 253 -16.169 -19.583 7.352 1.00 13.44 0.007 A +ATOM 2289 CD2 PHE A 253 -18.144 -18.887 8.585 1.00 12.16 0.007 A +ATOM 2290 CE1 PHE A 253 -16.534 -20.910 7.537 1.00 12.24 0.001 A +ATOM 2291 CE2 PHE A 253 -18.462 -20.219 8.805 1.00 13.03 0.001 A +ATOM 2292 CZ PHE A 253 -17.666 -21.226 8.276 1.00 12.47 0.000 A +ATOM 2293 H PHE A 253 -19.225 -16.919 6.712 1.00 16.86 0.163 HD +ATOM 2294 N SER A 254 -15.820 -17.402 4.582 1.00 13.85 -0.344 N +ATOM 2295 CA SER A 254 -15.307 -18.437 3.699 1.00 15.23 0.200 C +ATOM 2296 C SER A 254 -13.851 -18.704 4.090 1.00 15.18 0.243 C +ATOM 2297 O SER A 254 -13.114 -17.763 4.383 1.00 13.68 -0.271 OA +ATOM 2298 CB SER A 254 -15.498 -18.049 2.216 1.00 12.97 0.199 C +ATOM 2299 OG SER A 254 -14.674 -16.981 1.798 1.00 13.15 -0.398 OA +ATOM 2300 H SER A 254 -15.123 -16.760 4.938 1.00 13.85 0.163 HD +ATOM 2301 HG SER A 254 -15.061 -16.150 2.091 1.00 13.15 0.209 HD +ATOM 2302 N LEU A 255 -13.465 -19.985 4.087 1.00 16.44 -0.346 N +ATOM 2303 CA LEU A 255 -12.103 -20.415 4.372 1.00 18.66 0.177 C +ATOM 2304 C LEU A 255 -11.693 -21.516 3.398 1.00 19.51 0.241 C +ATOM 2305 O LEU A 255 -12.540 -22.251 2.889 1.00 19.09 -0.271 OA +ATOM 2306 CB LEU A 255 -11.958 -20.811 5.868 1.00 19.50 0.038 C +ATOM 2307 CG LEU A 255 -12.717 -22.074 6.357 1.00 20.44 -0.020 C +ATOM 2308 CD1 LEU A 255 -12.040 -23.405 5.964 1.00 20.31 0.009 C +ATOM 2309 CD2 LEU A 255 -12.921 -22.022 7.880 1.00 21.37 0.009 C +ATOM 2310 H LEU A 255 -14.124 -20.715 3.845 1.00 16.44 0.163 HD +ATOM 2311 N VAL A 256 -10.373 -21.622 3.223 1.00 19.76 -0.346 N +ATOM 2312 CA VAL A 256 -9.704 -22.769 2.633 1.00 21.66 0.180 C +ATOM 2313 C VAL A 256 -8.721 -23.253 3.704 1.00 24.69 0.241 C +ATOM 2314 O VAL A 256 -7.934 -22.457 4.216 1.00 24.18 -0.271 OA +ATOM 2315 CB VAL A 256 -8.910 -22.393 1.353 1.00 20.57 0.009 C +ATOM 2316 CG1 VAL A 256 -8.109 -23.572 0.758 1.00 19.67 0.012 C +ATOM 2317 CG2 VAL A 256 -9.838 -21.816 0.274 1.00 20.12 0.012 C +ATOM 2318 H VAL A 256 -9.762 -20.959 3.682 1.00 19.76 0.163 HD +ATOM 2319 N ALA A 257 -8.813 -24.542 4.037 1.00 27.94 -0.346 N +ATOM 2320 CA ALA A 257 -7.975 -25.200 5.026 1.00 30.31 0.172 C +ATOM 2321 C ALA A 257 -7.416 -26.491 4.431 1.00 31.35 0.240 C +ATOM 2322 O ALA A 257 -7.985 -27.018 3.482 1.00 32.21 -0.271 OA +ATOM 2323 CB ALA A 257 -8.811 -25.452 6.292 1.00 28.94 0.042 C +ATOM 2324 H ALA A 257 -9.508 -25.127 3.592 1.00 27.94 0.163 HD +ATOM 2325 N ARG A 258 -6.298 -26.965 4.989 1.00 32.96 -0.346 N +ATOM 2326 CA ARG A 258 -5.596 -28.158 4.549 1.00 34.97 0.176 C +ATOM 2327 C ARG A 258 -5.539 -29.151 5.703 1.00 35.20 0.241 C +ATOM 2328 O ARG A 258 -5.082 -28.786 6.784 1.00 34.29 -0.271 OA +ATOM 2329 CB ARG A 258 -4.178 -27.771 4.064 1.00 35.40 0.036 C +ATOM 2330 CG ARG A 258 -3.866 -28.433 2.714 1.00 38.18 0.023 C +ATOM 2331 CD ARG A 258 -3.646 -27.449 1.557 1.00 40.26 0.138 C +ATOM 2332 NE ARG A 258 -2.262 -26.952 1.486 1.00 41.71 -0.227 N +ATOM 2333 CZ ARG A 258 -1.270 -27.519 0.773 1.00 41.91 0.665 C +ATOM 2334 NH1 ARG A 258 -1.463 -28.622 0.029 1.00 40.70 -0.235 N +ATOM 2335 NH2 ARG A 258 -0.051 -26.968 0.806 1.00 41.53 -0.235 N +ATOM 2336 H ARG A 258 -5.888 -26.469 5.773 1.00 32.96 0.163 HD +ATOM 2337 HE ARG A 258 -2.065 -26.117 2.025 1.00 41.71 0.177 HD +ATOM 2338 HH12 ARG A 258 -0.707 -29.026 -0.503 1.00 40.70 0.174 HD +ATOM 2339 HH11 ARG A 258 -2.373 -29.063 0.012 1.00 40.70 0.174 HD +ATOM 2340 HH22 ARG A 258 0.713 -27.372 0.285 1.00 41.53 0.174 HD +ATOM 2341 HH21 ARG A 258 0.109 -26.133 1.352 1.00 41.53 0.174 HD +ATOM 2342 N LYS A 259 -5.969 -30.394 5.441 1.00 35.36 -0.346 N +ATOM 2343 CA LYS A 259 -5.901 -31.497 6.396 1.00 37.39 0.176 C +ATOM 2344 C LYS A 259 -4.437 -31.813 6.748 1.00 38.57 0.241 C +ATOM 2345 O LYS A 259 -3.608 -31.900 5.842 1.00 36.64 -0.271 OA +ATOM 2346 CB LYS A 259 -6.626 -32.724 5.800 1.00 37.42 0.035 C +ATOM 2347 CG LYS A 259 -6.818 -33.870 6.810 1.00 35.69 0.004 C +ATOM 2348 CD LYS A 259 -7.296 -35.175 6.164 1.00 35.55 0.027 C +ATOM 2349 CE LYS A 259 -7.350 -36.325 7.183 1.00 35.62 0.229 C +ATOM 2350 NZ LYS A 259 -7.580 -37.627 6.535 1.00 35.00 -0.079 N +ATOM 2351 H LYS A 259 -6.328 -30.617 4.521 1.00 35.36 0.163 HD +ATOM 2352 HZ1 LYS A 259 -6.849 -37.810 5.864 1.00 35.00 0.274 HD +ATOM 2353 HZ2 LYS A 259 -7.595 -38.359 7.230 1.00 35.00 0.274 HD +ATOM 2354 HZ3 LYS A 259 -8.472 -37.604 6.054 1.00 35.00 0.274 HD +ATOM 2355 N LEU A 260 -4.160 -31.996 8.051 1.00 40.06 -0.346 N +ATOM 2356 CA LEU A 260 -2.858 -32.422 8.572 1.00 42.82 0.177 C +ATOM 2357 C LEU A 260 -2.415 -33.769 7.971 1.00 44.16 0.241 C +ATOM 2358 O LEU A 260 -3.254 -34.637 7.719 1.00 45.52 -0.271 OA +ATOM 2359 CB LEU A 260 -2.937 -32.543 10.112 1.00 43.18 0.038 C +ATOM 2360 CG LEU A 260 -3.048 -31.208 10.880 1.00 43.36 -0.020 C +ATOM 2361 CD1 LEU A 260 -3.277 -31.463 12.381 1.00 44.02 0.009 C +ATOM 2362 CD2 LEU A 260 -1.838 -30.281 10.658 1.00 42.15 0.009 C +ATOM 2363 H LEU A 260 -4.901 -31.902 8.733 1.00 40.06 0.163 HD +ATOM 2364 N SER A 261 -1.094 -33.924 7.780 1.00 44.51 -0.346 N +ATOM 2365 CA SER A 261 -0.460 -35.137 7.248 1.00 45.57 0.169 C +ATOM 2366 C SER A 261 -0.243 -36.063 8.430 1.00 44.73 0.258 C +ATOM 2367 O SER A 261 0.706 -36.839 8.524 1.00 43.89 -0.305 OA +ATOM 2368 CB SER A 261 0.842 -34.796 6.480 1.00 45.17 0.196 C +ATOM 2369 OG SER A 261 0.550 -34.166 5.247 1.00 44.54 -0.398 OA +ATOM 2370 H SER A 261 -0.469 -33.164 8.008 1.00 44.51 0.163 HD +ATOM 2371 HG SER A 261 1.377 -33.978 4.795 1.00 44.54 0.209 HD +HETATM 2372 N SAH A 301 -25.354 -26.307 -0.296 1.00 26.15 -0.065 N +HETATM 2373 CA SAH A 301 -26.699 -25.603 -0.522 1.00 27.39 0.284 C +HETATM 2374 CB SAH A 301 -27.722 -25.967 0.590 1.00 26.35 0.053 C +HETATM 2375 CG SAH A 301 -27.502 -25.349 1.989 1.00 27.57 0.065 C +HETATM 2376 SD SAH A 301 -28.991 -25.349 3.037 1.00 27.47 -0.221 SA +HETATM 2377 C SAH A 301 -26.455 -24.086 -0.694 1.00 27.09 0.204 C +HETATM 2378 O SAH A 301 -25.329 -23.580 -0.487 1.00 27.72 -0.646 OA +HETATM 2379 OXT SAH A 301 -27.449 -23.417 -1.032 1.00 26.64 -0.646 OA +HETATM 2380 C5' SAH A 301 -28.626 -26.681 4.212 1.00 26.45 0.097 C +HETATM 2381 C4' SAH A 301 -28.460 -28.061 3.565 1.00 26.86 0.164 C +HETATM 2382 O4' SAH A 301 -27.983 -28.978 4.541 1.00 27.16 -0.355 OA +HETATM 2383 C3' SAH A 301 -29.786 -28.660 3.062 1.00 26.66 0.180 C +HETATM 2384 O3' SAH A 301 -29.701 -29.052 1.710 1.00 24.49 -0.390 OA +HETATM 2385 C2' SAH A 301 -30.091 -29.793 4.040 1.00 26.74 0.198 C +HETATM 2386 O2' SAH A 301 -30.792 -30.920 3.542 1.00 29.44 -0.388 OA +HETATM 2387 C1' SAH A 301 -28.682 -30.174 4.446 1.00 27.29 0.262 C +HETATM 2388 N9 SAH A 301 -28.519 -30.999 5.696 1.00 28.36 -0.294 N +HETATM 2389 C8 SAH A 301 -29.202 -30.935 6.857 1.00 27.91 0.214 A +HETATM 2390 N7 SAH A 301 -28.795 -31.792 7.757 1.00 27.49 -0.236 NA +HETATM 2391 C5 SAH A 301 -27.779 -32.435 7.159 1.00 26.74 0.149 A +HETATM 2392 C6 SAH A 301 -26.923 -33.461 7.613 1.00 25.46 0.155 A +HETATM 2393 N6 SAH A 301 -27.031 -34.024 8.882 1.00 24.87 -0.382 N +HETATM 2394 N1 SAH A 301 -25.960 -33.918 6.769 1.00 24.24 -0.222 NA +HETATM 2395 C2 SAH A 301 -25.888 -33.383 5.543 1.00 24.17 0.237 A +HETATM 2396 N3 SAH A 301 -26.643 -32.419 4.998 1.00 25.76 -0.222 NA +HETATM 2397 C4 SAH A 301 -27.577 -31.970 5.873 1.00 26.60 0.167 A +HETATM 2398 C1 SAH A 301 -29.170 -23.742 3.827 1.00 0.00 0.078 C +HETATM 2399 1H__ SAH A 301 -24.750 -26.171 -1.095 1.00 26.15 0.275 HD +HETATM 2400 2H__ SAH A 301 -24.902 -25.940 0.532 1.00 26.15 0.275 HD +HETATM 2401 3H__ SAH A 301 -25.503 -27.298 -0.165 1.00 26.15 0.275 HD +HETATM 2402 'HO3 SAH A 301 -29.018 -29.728 1.619 1.00 24.49 0.210 HD +HETATM 2403 'HO2 SAH A 301 -30.367 -31.216 2.729 1.00 29.44 0.210 HD +HETATM 2404 1H6_ SAH A 301 -26.485 -34.848 9.100 1.00 24.87 0.157 HD +HETATM 2405 2H6_ SAH A 301 -27.778 -33.716 9.487 1.00 24.87 0.157 HD diff --git a/maize/steps/mai/docking/data/S58.sdf b/maize/steps/mai/docking/data/S58.sdf new file mode 100755 index 0000000..7628e20 --- /dev/null +++ b/maize/steps/mai/docking/data/S58.sdf @@ -0,0 +1,220 @@ +1CX2_ligand1 + 3D + Schrodinger Suite 2021-3. + 37 39 0 0 1 0 999 V2000 + 27.6256 21.8723 16.9401 C 0 0 0 0 0 0 + 26.3972 22.0714 16.3757 C 0 0 0 0 0 0 + 27.3539 21.2227 18.1748 C 0 0 0 0 0 0 + 28.3395 20.7586 19.2153 C 0 0 0 0 0 0 + 24.0346 21.4175 17.1359 C 0 0 0 0 0 0 + 23.3612 20.4047 17.8562 C 0 0 0 0 0 0 + 21.9654 20.2662 17.7822 C 0 0 0 0 0 0 + 21.2230 21.1594 16.9930 C 0 0 0 0 0 0 + 21.8740 22.1812 16.2904 C 0 0 0 0 0 0 + 23.2723 22.2867 16.3341 C 0 0 0 0 0 0 + 26.1274 22.7075 15.0872 C 0 0 0 0 0 0 + 26.4826 24.0591 14.8880 C 0 0 0 0 0 0 + 26.3725 24.6504 13.6146 C 0 0 0 0 0 0 + 25.9170 23.8834 12.5270 C 0 0 0 0 0 0 + 25.4988 22.5589 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 + +> +1CX2_split_by_structure + +> +1CX2_split_by_structure + +> +0 + +$$$$ diff --git a/maize/steps/mai/docking/data/S58.sq b/maize/steps/mai/docking/data/S58.sq new file mode 100755 index 0000000..687e143 Binary files /dev/null and b/maize/steps/mai/docking/data/S58.sq differ diff --git a/maize/steps/mai/docking/data/example.in b/maize/steps/mai/docking/data/example.in new file mode 100644 index 0000000..3a4f94f --- /dev/null +++ b/maize/steps/mai/docking/data/example.in @@ -0,0 +1,7 @@ +[CONSTRAINT_GROUP:1] + USE_CONS A:ASP:93:OD1(hbond):1, + NREQUIRED_CONS ALL + +[FEATURE:1] + PATTERN1 "[#1][#7] 1 include" + diff --git a/maize/steps/mai/docking/glide.py b/maize/steps/mai/docking/glide.py new file mode 100644 index 0000000..ffb8842 --- /dev/null +++ b/maize/steps/mai/docking/glide.py @@ -0,0 +1,252 @@ +"""Schrodinger GLIDE docking interface""" + +# pylint: disable=import-outside-toplevel, import-error + +from pathlib import Path +from typing import Annotated, Literal + +import numpy as np +import pytest + +from maize.core.interface import Input, Output, Parameter, Suffix, FileParameter +from maize.utilities.testing import TestRig +from maize.utilities.utilities import unique_id +from maize.utilities.validation import FileValidator +from maize.steps.mai.common.schrodinger import Schrodinger +from maize.utilities.chem import ( + IsomerCollection, + Isomer, + load_sdf_library, + save_sdf_library, + merge_libraries, +) +from maize.utilities.io import Config + + +GlideConfigType = dict[str, str | int | float | bool | Path | list[str]] + + +def _write_glide_input(path: Path, data: GlideConfigType, constraints: Path | None = None) -> None: + """Writes a GLIDE ``.in`` input file""" + + cons_lines = [] + cons_section = False + if constraints is not None: + with constraints.open("r") as con: + for line in con.readlines(): + if line.startswith("[") or cons_section: + cons_lines.append(line) + cons_section = True + + with path.open("w") as file: + for key, value in data.items(): + match value: + case Path(): + file.write(f"{key.upper()} {value.as_posix()}\n") + case list(): + cons = ", ".join(f'"{val}"' for val in value) + file.write(f"{key.upper()} {cons}\n") + case _: + file.write(f"{key.upper()} {value}\n") + file.writelines(cons_lines) + + +class Glide(Schrodinger): + """ + Calls Schrodinger's GLIDE to dock small molecules. + + Notes + ----- + Due to Schrodinger's licensing system, each call to a tool requires + going through Schrodinger's job server. This is run separately for + each job to avoid conflicts with a potentially running main server. + + See Also + -------- + :class:`~maize.steps.mai.docking.Vina` : + A popular open-source docking program + :class:`~maize.steps.mai.docking.AutoDockGPU` : + Another popular open-source docking tool with GPU support + + """ + + N_LICENSES = 4 + DEFAULT_OUTPUT_NAME = "glide" + GLIDE_SCORE_TAG = "r_i_docking_score" + + required_callables = ["glide"] + + inp: Input[list[IsomerCollection]] = Input() + """Molecules to dock""" + + inp_grid: Input[Annotated[Path, Suffix("zip")]] = Input() + """Previously prepared GLIDE grid file""" + + ref_ligand: Input[Isomer] = Input(optional=True) + """Optional reference ligand""" + + out: Output[list[IsomerCollection]] = Output() + """Docked molecules with poses and energies included""" + + precision: Parameter[Literal["SP", "XP", "HTVS"]] = Parameter(default="SP") + """GLIDE docking precision""" + + constraints: FileParameter[Annotated[Path, Suffix("in")]] = FileParameter(optional=True) + """A GLIDE input file containing all desired constraints""" + + keywords: Parameter[GlideConfigType] = Parameter(default_factory=dict) + """ + Additional GLIDE keywords to use, see the `GLIDE documentation + `_ for details. + + """ + + def run(self) -> None: + mols = self.inp.receive() + inp_file = Path("input.sdf") + grid_obj = self.inp_grid.receive() + + config: GlideConfigType = { + "GRIDFILE": grid_obj.as_posix(), + "PRECISION": self.precision.value, + "LIGANDFILE": inp_file, + "POSE_OUTTYPE": "ligandlib_sd", + "POSES_PER_LIG": 4, + "COMPRESS_POSES": False, + "NOSORT": True, + } + config.update(self.keywords.value) + + # Optional reference ligand + ref = self.ref_ligand.receive_optional() + if ref: + ref_path = Path("ref.sdf") + ref.to_sdf(ref_path) + self.logger.info("Using reference ligand '%s'", ref.to_smiles()) + config["REF_LIGAND_FILE"] = ref_path + config["USE_REF_LIGAND"] = True + config["CORE_RESTRAIN"] = True + config["CORE_DEFINITION"] = "mcssmarts" + + save_sdf_library(inp_file, mols, split_strategy="schrodinger") + glide_inp_file = Path("glide.in") + + # We get the constraints from a reference input file and add them + # to the config, as they don't fall into a simple key-value scheme + additional_constraints = None + if self.constraints.is_set: + additional_constraints = self.constraints.filepath + + _write_glide_input(glide_inp_file, config, constraints=additional_constraints) + self.logger.debug("Prepared GLIDE input for %s molecules", len(mols)) + + # Wait for licenses + self.logger.info("Waiting for %s licenses...", self.N_LICENSES * self.n_jobs.value) + key = "GLIDE_XP_DOCKING" if self.precision.value == "XP" else "GLIDE_SP_DOCKING" + self.guard.wait(key, number=self.N_LICENSES * self.n_jobs.value) + + # Run + name = f"glide-{unique_id(12)}" + self.logger.info("Found licenses, docking...") + output = Path(f"{name}_raw.sdf") + command = ( + f"{self.runnable['glide']} -HOST {self.host.value} " + f"-NJOBS {self.n_jobs.value} {glide_inp_file.as_posix()}" + ) + self._run_schrodinger_job( + command, name=name, validators=[FileValidator(output)] + ) + + self.logger.info("Parsing output") + docked = load_sdf_library(output, split_strategy="schrodinger") + self.logger.debug("Received %s docked molecules", len(docked)) + mols = merge_libraries(mols, docked) + for mol in mols: + for iso in mol.molecules: + iso.score_tag = self.GLIDE_SCORE_TAG + iso.set_tag("origin", self.name) + + if not iso.has_tag(iso.score_tag): + iso.set_tag(iso.score_tag, np.nan) + + self.out.send(mols) + + +# From IcolosData +@pytest.fixture +def grid(shared_datadir: Path) -> Path: + return shared_datadir / "1UYD_grid_no_constraints.zip" + + +@pytest.fixture +def grid_constraints(shared_datadir: Path) -> Path: + return shared_datadir / "1UYD_grid_constraints.zip" + + +@pytest.fixture +def constraint_input(shared_datadir: Path) -> Path: + return shared_datadir / "example.in" + + +class TestSuiteGlide: + @pytest.mark.needs_node("glide") + def test_Glide( + self, temp_working_dir: Path, test_config: Config, example_smiles: list[str], grid: Path + ) -> None: + rig = TestRig(Glide, config=test_config) + inputs = [IsomerCollection.from_smiles(smi) for smi in example_smiles] + for inp in inputs: + inp.embed() + + res = rig.setup_run(inputs={"inp": [inputs], "inp_grid": [grid]}) + mols = res["out"].get() + + assert mols is not None + assert len(mols) == 5 + assert mols[0].molecules[0].n_conformers == 4 + assert -8 < mols[0].molecules[0].scores[0] < -5 + assert mols[0].n_isomers == 1 + + @pytest.mark.skip() + def test_Glide_licensing( + self, temp_working_dir: Path, test_config: Config, example_smiles: list[str], grid: Path + ) -> None: + rig = TestRig(Glide, config=test_config) + inputs = [IsomerCollection.from_smiles(smi) for smi in example_smiles] * 20 + for inp in inputs: + inp.embed() + + res = rig.setup_run(inputs={"inp": [inputs], "inp_grid": [grid]}) + mols = res["out"].get() + + assert mols is not None + assert len(mols) == 5 * 20 + assert mols[0].molecules[0].n_conformers == 4 + assert -8 < mols[0].molecules[0].scores[0] < -5 + assert mols[0].n_isomers == 1 + + @pytest.mark.needs_node("glide") + def test_Glide_constraints( + self, + temp_working_dir: Path, + test_config: Config, + example_smiles: list[str], + grid_constraints: Path, + constraint_input: Path, + ) -> None: + rig = TestRig(Glide, config=test_config) + inputs = [IsomerCollection.from_smiles(smi) for smi in example_smiles] + for inp in inputs: + inp.embed() + + res = rig.setup_run( + inputs={"inp": [inputs], "inp_grid": [grid_constraints]}, + parameters={"constraints": constraint_input}, + ) + mols = res["out"].get() + + assert mols is not None + assert len(mols) == 5 + assert mols[0].molecules[0].n_conformers == 4 + assert -8 < mols[0].molecules[0].scores[0] < -5 + assert mols[0].n_isomers == 1 diff --git a/maize/steps/mai/docking/glide_grid_generation.py b/maize/steps/mai/docking/glide_grid_generation.py new file mode 100644 index 0000000..bf532f6 --- /dev/null +++ b/maize/steps/mai/docking/glide_grid_generation.py @@ -0,0 +1,44 @@ +""""Schrodinger glide grid generator interface""" + +# pylint: disable=import-outside-toplevel, import-error + +from pathlib import Path +from typing import Annotated + +from maize.core.interface import Input, Output, Parameter, Suffix +from maize.utilities.validation import SuccessValidator, FileValidator +from maize.steps.mai.common.schrodinger import Schrodinger + + +class GlideGridGenerator(Schrodinger): + """ + Calls Schrodinger's generate_glide_grids util to convert prepared HOLO structures to docking grids. + """ + + required_callables = ["generate_glide_grids"] + + inp: Input[Annotated[Path, Suffix("mae")]] = Input() + """Protein to convert, must be holo and prepared""" + + out: Output[Annotated[Path, Suffix("zip")]] = Output() + """Path to prepared grid file""" + + ligand_asl: Parameter[str] = Parameter(default="'res.ptype \"INH \"'") + """ Schrodinger asl for ligand identification""" + + def run(self) -> None: + self.logger.info("starting grid generation...") + input_path = self.inp.receive() + + target_output_path = Path(input_path.stem + "-gridgen.zip") + + command = ( + f"{self.runnable['generate_glide_grids']} -HOST {self.host.value} -WAIT " + + f"-j {input_path.stem} " + + f"-lig_asl {self.ligand_asl.value} " + + f"-rec {input_path.as_posix()}" + ) + self.run_command( + command, validators=[SuccessValidator("JobId:"), FileValidator(target_output_path)] + ) + self.out.send(target_output_path) diff --git a/maize/steps/mai/docking/rocs.py b/maize/steps/mai/docking/rocs.py new file mode 100644 index 0000000..557ee2f --- /dev/null +++ b/maize/steps/mai/docking/rocs.py @@ -0,0 +1,282 @@ +"""ROCS shape-matching implementation, original code by Michael Dodds""" + +# pylint: disable=import-outside-toplevel, import-error + +from pathlib import Path +from typing import Annotated, Any, Literal + +import numpy as np +from numpy.typing import NDArray +import pytest + +from maize.core.node import Node +from maize.core.interface import Parameter, Flag, FileParameter, Suffix, Input, Output +from maize.utilities.chem.chem import ChemistryException, Isomer +from maize.utilities.testing import TestRig +from maize.utilities.io import Config + +from maize.utilities.chem import IsomerCollection + + +_SimMeasureType = Literal["Tanimoto", "RefTversky", "FitTversky"] +_SCORE_METHODS = { + "Tanimoto": ("GetTanimoto", "GetColorTanimoto"), + "RefTversky": ("GetRefTversky", "GetRefColorTversky"), + "FitTversky": ("GetFitTversky", "GetFitColorTversky"), +} +_SCORE_COMBO = { + "Tanimoto": "OEHighestTanimotoCombo", + "RefTversky": "OEHighestRefTverskyCombo", + "FitTversky": "OEHighestFitTverskyCombo", +} + + +# Potentially useful if we need to do more stuff with OpenEye in the future: +# https://gist.github.com/bannanc/810ccc4636b930a4522636baab1965a6 +def _isomer2oe(isomer: Isomer) -> Any: + """Convert a maize isomer to an ``OEMol`` object""" + from openeye import oechem + + sdf = isomer.to_mol_block() + ims = oechem.oemolistream() + ims.SetFormat(oechem.OEFormat_SDF) + ims.openstring(sdf) + return oechem.OEMol(next(ims.GetOEMols())) + + +def _oe2isomer_conf(oemol: Any, isomer: Isomer) -> None: + """Convert an ``OEMol`` object to a conformer added to an `Isomer`""" + from openeye import oechem + + # OpenEye adds pseudo-atoms during ROCS (donor, acceptor, etc.), we remove + # these and add explicit hydrogens before conversion so RDKit doesn't choke + for atom in oemol.GetAtoms(): + if atom.GetAtomicNum() == 0: + oemol.DeleteAtom(atom) + oechem.OEPlaceHydrogens(oemol) + + # This procedure saves us from having to write to a file + oms = oechem.oemolostream() + oms.SetFormat(oechem.OEFormat_SDF) + oms.openstring() + oechem.OEWriteMolecule(oms, oemol) + isomer.update_conformers_from_mol_block(oms.GetString().decode("UTF-8")) + + +def _gen_conf(oemol: Any, omega: Any, max_stereo: int = 0) -> None: + """Generate enantiomers using OEFlipper""" + from openeye import oeomega, oechem + + # OEMol object, max. number of stereocenters, force flip, enum nitrogen + enantiomers = [ + oechem.OEMol(isomer) + for isomer in oeomega.OEFlipper(oemol.GetActive(), max_stereo, False, True) + ] + first = enantiomers[0] + omega.Build(first) + oemol = oechem.OEMol(first.SCMol()) + oemol.DeleteConfs() + + # Add conformers to OEMol object + for enantiomer in enantiomers: + omega.Build(enantiomer) + for conf in enantiomer.GetConfs(): + oemol.NewConf(conf) + + +def _prepare_overlay(shape_query: Path) -> Any: + """Prepares the shape query and returns an overlay""" + from openeye import oeshape + + query = oeshape.OEShapeQuery() + oeshape.OEReadShapeQuery(shape_query.as_posix(), query) + overlay = oeshape.OEOverlay() + overlay.SetupRef(query) + return overlay + + +def _score( + oemol: Any, + similarity_measure: _SimMeasureType, + overlay: Any, + shape_weight: float = 0.5, + color_weight: float = 0.5, +) -> tuple[Any, float]: + """Calculate the ROCS score""" + from openeye import oeshape + + score = oeshape.OEBestOverlayScore() + combo = getattr(oeshape, _SCORE_COMBO[similarity_measure]) + overlay.BestOverlay(score, oemol, combo()) + shape, color = (getattr(score, met)() for met in _SCORE_METHODS[similarity_measure]) + return score, shape_weight * shape + color_weight * color + + +class ROCS(Node): + """ + Performs ROCS shape-match scoring [#grant1996]_. + + Notes + ----- + Requires a maize environment with ``openeye-toolkit`` installed. OpenEye in turn + requires the OE_LICENSE environment variable to be set to a valid license file. + + References + ---------- + .. [#grant1996] Grant, J. A., Gallardo, M. A. & Pickup, B. T. A fast method of + molecular shape comparison: A simple application of a Gaussian description of + molecular shape. Journal of Computational Chemistry 17, 1653-1666 (1996). + + See also the `full list of related publications + `_. + + """ + required_packages = ["openeye"] + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules to be scored""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules with conformers best matching the query""" + + out_scores: Output[NDArray[np.float32]] = Output() + """Score output""" + + query: FileParameter[Annotated[Path, Suffix("sq")]] = FileParameter() + """Reference query molecule""" + + max_stereo: Parameter[int] = Parameter(default=10) + """Maximum number of stereocenters to be enumerated in molecule""" + + max_confs: Parameter[int] = Parameter(default=200) + """Maximum number of conformers generated per stereoisomer""" + + energy_window: Parameter[int] = Parameter(default=10) + """Difference between lowest and highest energy conformer""" + + similarity_measure: Parameter[_SimMeasureType] = Parameter(default="Tanimoto") + """Similarity between reference and molecule""" + + color_weight: Parameter[float] = Parameter(default=0.5) + """Weight applied to the color-matching score""" + + shape_weight: Parameter[float] = Parameter(default=0.5) + """Weight applied to the shape-matching score""" + + scores_only: Flag = Flag(default=True) + """Whether to only output scores, without poses""" + + strict: Flag = Flag(default=False) + """If ``True`` will fail and raise an exception when failing to score a molecule""" + + gpu: Flag = Flag(default=True) + """Whether to use the GPU""" + + def run(self) -> None: + from openeye import oechem, oeomega, oequacpac, oeshape + + # Conformer generation options + omega_options = oeomega.OEOmegaOptions() + omega_options.SetStrictStereo(False) + omega_options.SetEnergyWindow(self.energy_window.value) + omega_options.SetMaxConfs(self.max_confs.value) + omega_options.GetTorDriveOptions().SetUseGPU(self.gpu.value) + omega = oeomega.OEOmega(omega_options) + + overlay = _prepare_overlay(self.query.filepath) + prep = oeshape.OEOverlapPrep() + + # Normalize weights in case they don't add up to 1.0 + shape_weight = self.shape_weight.value + color_weight = self.color_weight.value + weight_sum = shape_weight + color_weight + shape_weight, color_weight = shape_weight / weight_sum, color_weight / weight_sum + + scores = [] + mols = self.inp.receive() + for mol in mols: + if len(mol.molecules) > 1: + self.logger.warning( + "Molecule '%s' has more than one isomer. ROCS performs it's own " + "conformer generation and will ignore all but the first isomer.", + mol.smiles, + ) + + isomer = mol.molecules[0] + oemol = _isomer2oe(isomer) + oequacpac.OEGetReasonableProtomer(oemol) + + # Create conformers + _gen_conf(oemol, omega=omega, max_stereo=self.max_stereo.value) + + # Non-zero returncode indicates an error + if omega.Build(oemol): + if self.strict.value: + raise ChemistryException(f"Omega failed to build '{isomer.inchi}'") + self.logger.warning("Omega failed to build '%s'", isomer.inchi) + score = np.nan + scores.append(score) + isomer.scores = np.array([score]) + continue + + prep.Prep(oemol) + scorer, result = _score( + oemol, + similarity_measure=self.similarity_measure.value, + overlay=overlay, + shape_weight=shape_weight, + color_weight=color_weight, + ) + self.logger.info("Shape matched '%s' with a score of %s", isomer.inchi, result) + scores.append(result) + isomer.scores = np.array([result]) + isomer.set_tag("origin", self.name) + if not self.scores_only.value: + docked = oechem.OEGraphMol( + oemol.GetConf(oechem.OEHasConfIdx(scorer.GetFitConfIdx())) + ) + _oe2isomer_conf(docked, isomer) + + self.out_scores.send(np.array(scores)) + if not self.scores_only.value: + self.out.send(mols) + + +# Published COX-2 inhibitor: https://go.drugbank.com/drugs/DB03477 +@pytest.fixture +def shape_query(shared_datadir: Path) -> Path: + return shared_datadir / "S58.sq" + + +@pytest.fixture +def example_mol(shared_datadir: Path) -> IsomerCollection: + return IsomerCollection.from_sdf(shared_datadir / "S58.sdf") + + +@pytest.mark.needs_node("rocs") +def test_rocs( + shape_query: Path, + example_mol: IsomerCollection, + test_config: Config, + temp_working_dir: Path, +) -> None: + """Test our step in isolation""" + other_mol = IsomerCollection.from_smiles("CCCO") + other_mol.embed() + mols = [example_mol, other_mol] + rig = TestRig(ROCS, config=test_config) + res = rig.setup_run( + inputs={"inp": [mols]}, + parameters={"query": shape_query, "scores_only": False}, + ) + docked = res["out"].get() + scores = res["out_scores"].get() + assert docked is not None + assert scores is not None + assert len(docked) == 2 + assert len(scores) == 2 + for mol in docked: + assert mol.scored + for iso in mol.molecules: + assert iso.scores is not None + assert 0 < iso.scores[0] < 1 \ No newline at end of file diff --git a/maize/steps/mai/example/__init__.py b/maize/steps/mai/example/__init__.py new file mode 100644 index 0000000..160bc14 --- /dev/null +++ b/maize/steps/mai/example/__init__.py @@ -0,0 +1,3 @@ +"""An example step.""" + +from .step import Example diff --git a/maize/steps/mai/example/env.yaml b/maize/steps/mai/example/env.yaml new file mode 100644 index 0000000..9bda121 --- /dev/null +++ b/maize/steps/mai/example/env.yaml @@ -0,0 +1,8 @@ +name: maize-mai-example +channels: + - conda-forge + - defaults +dependencies: + - python=3.10 + - maize + - scipy \ No newline at end of file diff --git a/maize/steps/mai/example/step.py b/maize/steps/mai/example/step.py new file mode 100644 index 0000000..b82ed25 --- /dev/null +++ b/maize/steps/mai/example/step.py @@ -0,0 +1,61 @@ +"""An example node for maize.""" + +# pylint: disable=import-outside-toplevel, import-error + +# Import any maize modules you might need. +# DO NOT import custom packages here! Put them under `run()`! +import pytest +from maize.core.node import Node +from maize.core.interface import Output, Parameter +from maize.utilities.testing import TestRig + + +class Example(Node): + """ + Give your node a brief description here. + + Notes + ----- + Notes about installing the wrapped tool if applicable. + + References + ---------- + List your references here! + + """ + # Specify non-standard required commandline tools here, + # loading will be attempted through the module system + # (using a callable-module mapping defined in the configuration) + required_callables = ["echo"] + """Provide custom install instructions for dependencies here""" + + # Python packages that will be required inside the `run` method. + # This is just used for checking dependencies before running the node. + required_packages = ["scipy"] + + # Make sure to specify types! + out: Output[int] = Output() + """ + Document all IO by placing a docstring under the attribute. + Sphinx will detect this and generate pretty documentation :) + + """ + + data: Parameter[int] = Parameter(default=42) + """You can do the same for parameters! Default values will be added automatically.""" + + def run(self) -> None: + # Place any imports not contained in the standard maize environment in `run()`! + import scipy + self.logger.info(scipy.__version__) + self.out.send(self.data.value) + + +# You should always write a test for your node: +@pytest.mark.skip(reason="Just an example") +class TestSuiteExample: + def test_example(self) -> None: + """Test our step in isolation""" + rig = TestRig(Example) + res = rig.setup_run(parameters={"data": 17}) + assert res["out"].get() == 17 diff --git a/maize/steps/mai/gromacs/__init__.py b/maize/steps/mai/gromacs/__init__.py new file mode 100644 index 0000000..b9562f0 --- /dev/null +++ b/maize/steps/mai/gromacs/__init__.py @@ -0,0 +1,12 @@ +""" +Gromacs +^^^^^^^^^ + +This Python package offers functionalities for preparing the filesystem necessary for a GROMACS Molecular Dynamics (MD) run. +Additionally, it includes features that fulfill the requirements of maize. +""" +from .file_utils import SaveFilesFromDict, read_sdf_and_save_mols +from .gmx import MDs + + +__all__ = ["SaveFilesFromDict", "MDs", "read_sdf_and_save_mols"] diff --git a/maize/steps/mai/gromacs/data/ligs/ligand.pdb b/maize/steps/mai/gromacs/data/ligs/ligand.pdb new file mode 100644 index 0000000..4751df2 --- /dev/null +++ b/maize/steps/mai/gromacs/data/ligs/ligand.pdb @@ -0,0 +1,50 @@ +HEADER HYDROLASE(O-GLYCOSYL) 21-JAN-92 1L83 +TITLE A CAVITY-CONTAINING MUTANT OF T4 LYSOZYME IS STABILIZED BY +TITLE 2 BURIED BENZENE +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 1.70 ANGSTROMS +REMARK 4 1L83 COMPLIES WITH FORMAT V. 3.30, +REMARK 200 TEMPERATURE (KELVIN) : NULL +REMARK 200 PH : NULL +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +HET BNZ A 400 12 +HETNAM BNZ BENZENE +FORMUL 1 BNZ C6 H6 +CRYST1 60.900 60.900 96.900 90.00 90.00 120.00 P 32 2 1 6 +HETATM 1 C1 MOL A 400 26.046 5.070 4.543 1.00 21.10 C +HETATM 2 C2 MOL A 400 26.388 6.082 5.462 1.00 23.87 C +HETATM 3 C3 MOL A 400 27.330 7.067 5.108 1.00 21.16 C +HETATM 4 C4 MOL A 400 27.932 7.041 3.834 1.00 24.84 C +HETATM 5 C5 MOL A 400 27.591 6.028 2.915 1.00 23.50 C +HETATM 6 C6 MOL A 400 26.648 5.044 3.269 1.00 18.26 C +HETATM 7 HC1 MOL A 400 25.324 4.314 4.815 1.00 21.10 H +HETATM 8 HC2 MOL A 400 25.928 6.102 6.439 1.00 23.87 H +HETATM 9 HC3 MOL A 400 27.592 7.843 5.812 1.00 21.16 H +HETATM 10 HC4 MOL A 400 28.655 7.796 3.562 1.00 24.84 H +HETATM 11 HC5 MOL A 400 28.052 6.008 1.938 1.00 23.50 H +HETATM 12 HC6 MOL A 400 26.387 4.268 2.565 1.00 18.26 H +CONECT 1 2 6 7 +CONECT 1 2 +CONECT 2 1 3 8 +CONECT 2 1 +CONECT 3 2 4 9 +CONECT 3 4 +CONECT 4 3 5 10 +CONECT 4 3 +CONECT 5 4 6 11 +CONECT 5 6 +CONECT 6 1 5 12 +CONECT 6 5 +CONECT 7 1 +CONECT 8 2 +CONECT 9 3 +CONECT 10 4 +CONECT 11 5 +CONECT 12 6 +END diff --git a/maize/steps/mai/gromacs/data/mdps/em.mdp b/maize/steps/mai/gromacs/data/mdps/em.mdp new file mode 100644 index 0000000..c03d77e --- /dev/null +++ b/maize/steps/mai/gromacs/data/mdps/em.mdp @@ -0,0 +1,112 @@ +; VARIOUS PREPROCESSING OPTIONS +; Preprocessor information: use cpp syntax. +; e.g.: -I/home/joe/doe -I/home/mary/roe +include = +; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive) +define = -DFLEXIBLE + +; RUN CONTROL PARAMETERS +integrator = steep +nsteps = 2000 +; For exact run continuation or redoing part of a run +init_step = 0 +; Part index is updated automatically on checkpointing (keeps files separate) +simulation-part = 1 +; Multiple time-stepping +mts = no +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 1 +; group(s) for center of mass motion removal +comm-grps = + +; LANGEVIN DYNAMICS OPTIONS +; Friction coefficient (amu/ps) and random seed +bd-fric = 0 +ld_seed = -1 + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 1000 +emstep = 0.01 +; Max number of iterations in relax-shells +niter = 0 +; Step size (ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; TEST PARTICLE INSERTION OPTIONS +rtpi = 0.05 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 100 +nstvout = 0 +nstfout = 0 +; Output frequency for energies to log file and energy file +nstlog = 100 +nstcalcenergy = 1 +nstenergy = 1000 +; Output frequency and precision for .xtc file +nstxout-compressed = 100 +compressed-x-precision = 1000 +; This selects the subset of atoms for the compressed +; trajectory file. You can select multiple groups. By +; default, all atoms will be written. +compressed-x-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; cut-off scheme (Verlet: particle based cut-offs) +cutoff-scheme = verlet +; nblist update frequency +nstlist = 10 +; Periodic boundary conditions: xyz, no, xy +pbc = xyz +periodic-molecules = no +; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom, +; a value of -1 means: use rlist +verlet-buffer-tolerance = 0.005 +; nblist cut-off +rlist = 1.2 +; long-range cut-off for switched potentials + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +coulomb-modifier = Potential-shift-Verlet +rcoulomb-switch = 0 +rcoulomb = 1.2 +; Relative dielectric constant for the medium and the reaction field +epsilon-r = 1 +epsilon-rf = 0 +; Method for doing Van der Waals +vdw-type = switch +vdw-modifier = Potential-shift-Verlet +; cut-off lengths +rvdw-switch = 1.0 +rvdw = 1.2 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Separate tables between energy group pairs +energygrp-table = +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald-rtol-lj = 0.001 +lj-pme-comb-rule = Geometric +ewald_geometry = 3d +epsilon_surface = 0 +implicit_solvent = No diff --git a/maize/steps/mai/gromacs/data/mdps/npt.mdp b/maize/steps/mai/gromacs/data/mdps/npt.mdp new file mode 100644 index 0000000..3f425d7 --- /dev/null +++ b/maize/steps/mai/gromacs/data/mdps/npt.mdp @@ -0,0 +1,67 @@ +title = Protein-ligand complex NPT equilibration +define = -DPOSRES ; position restrain the protein and ligand + +; Run parameters +integrator = md ; leap-frog integrator +nsteps = 5000 ; 5000 * 0.002 = 10 ps +dt = 0.002 ; + +; Output control +nstenergy = 500 ; save energies every 1.0 ps +nstlog = 500 ; update log file every 1.0 ps +nstxout = 500 +nstvout = 500 +nstfout = 0 +nstcheckpoint = 500 +nstxout-compressed = 500 ; save coordinates every 1.0 ps +xtc-precision = 1000 ; 1nm / x: for 1000 it means 0.001 nm precision + +; Bond parameters +continuation = yes ; continuing from NVT +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds to H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy + +; Neighbor searching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 20 ; largely irrelevant with Verlet +rlist = 2.5 + +; LJ parameter +vdw-type = switch +rvdw-switch = 1.1 +rvdw = 2.5 ; short-range van der Waals cutoff (in nm) + +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +rcoulomb = 2.5 ; short-range electrostatic cutoff (in nm) +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT + +; Temperature coupling +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = Protein_MOL Water_and_ions ; two coupling groups - more accurate +tau_t = 0.1 0.1 ; time constant, in ps +ref_t = 300 300 ; reference temperature, one for each group, in K + +; Pressure coupling +pcoupl = Berendsen ; pressure coupling is on for NPT +Pcoupltype = Isotropic ; uniform scaling of box vectors +tau-p = 2.0 ; time constant, in ps +compressibility = 4.6E-5 ; isothermal compressibility of water, bar^-1 +ref-p = 1 ; in atm units +andersen_seed = 815131 +refcoord-scaling = all + +; Periodic boundary conditions +pbc = xyz ; 3-D PBC + +; Dispersion correction is not used for proteins with the C36 additive FF +DispCorr = enerpres + +; Velocity generation +gen_vel = no ; velocity generation off after NVT +gen_temp = 300 ; temperature for Maxwell distribution +gen_seed = -1 ; generate a random seed diff --git a/maize/steps/mai/gromacs/data/mdps/nvt.mdp b/maize/steps/mai/gromacs/data/mdps/nvt.mdp new file mode 100644 index 0000000..ccf170f --- /dev/null +++ b/maize/steps/mai/gromacs/data/mdps/nvt.mdp @@ -0,0 +1,61 @@ +title = Protein-ligand complex NVT equilibration +define = -DPOSRES ; position restrain the protein and ligand + +; Run parameters +integrator = md ; leap-frog integrator +nsteps = 5000 ; 100 ps +dt = 0.002 ; 2 fs + +; Output control +nstenergy = 500 ; save energies every 1.0 ps +nstlog = 500 ; update log file every 1.0 ps +nstxout = 500 +nstvout = 500 +nstfout = 0 +nstcheckpoint = 500 +nstxout-compressed = 500 ; save coordinates every 1.0 ps +xtc-precision = 500 ; 1nm / x: for 1000 it means 0.001 nm precision + +; Bond parameters +continuation = no ; first dynamics run +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds to H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy + +; Neighbor searching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 20 ; largely irrelevant with Verlet +rlist = 1.2 + +; LJ parameter +vdw-type = switch +rvdw-switch = 1.0 +rvdw = 1.2 ; short-range van der Waals cutoff (in nm) + +; Electrostaticss +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +rcoulomb = 1.2 ; short-range electrostatic cutoff (in nm)frvdw +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT + +; Temperature coupling +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = Protein_MOL Water_and_ions ; two coupling groups - more accurate +tau_t = 0.1 0.1 ; time constant, in ps +ref_t = 300 300 ; reference temperature, one for each group, in K + +; Pressure coupling +pcoupl = no ; no pressure coupling in NVT + +; Periodic boundary conditions +pbc = xyz ; 3-D PBC + +; Dispersion correction is not used for proteins with the C36 additive FF +DispCorr = enerpres + +; Velocity generation +gen_vel = yes ; assign velocities from Maxwell distribution +gen_temp = 300 ; temperature for Maxwell distribution +gen_seed = -1 ; generate a random seed diff --git a/maize/steps/mai/gromacs/data/mdps/prod.mdp b/maize/steps/mai/gromacs/data/mdps/prod.mdp new file mode 100644 index 0000000..c85ec54 --- /dev/null +++ b/maize/steps/mai/gromacs/data/mdps/prod.mdp @@ -0,0 +1,72 @@ +title = Protein-ligand complex MD production run +define = ; position restrain the protein and ligand + +; Run parameters +integrator = md ; leap-frog integrator +nsteps = 5000 ; 5000 * 0.002 = 10 ps +dt = 0.002 ; + +; Output control +nstenergy = 5000 ; save energies every 10.0 ps +nstlog = 5000 ; update log file every 10.0 ps +nstxout = 5000 +nstvout = 5000 +nstfout = 0 +nstcheckpoint = 5000 +nstxout-compressed = 5000 ; save coordinates every 10 ps +compressed-x-precision = 1000 ; 1nm / x: for 1000 it means 0.001 nm precision + +; Bond parameters +continuation = yes ; continuing from NPT +constraint_algorithm = lincs ; holonomic constraints +constraints = h-bonds ; bonds to H are constrained +lincs_iter = 1 ; accuracy of LINCS +lincs_order = 4 ; also related to accuracy + +; Neighbor searching +cutoff-scheme = Verlet +ns_type = grid ; search neighboring grid cells +nstlist = 20 ; largely irrelevant with Verlet +rlist = 1.2 + +; LJ parameter +vdw-type = switch +rvdw-switch = 1.1 +rvdw = 1.2 ; short-range van der Waals cutoff (in nm) + +; Electrostatics +coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics +rcoulomb = 1.2 ; short-range electrostatic cutoff (in nm) +pme_order = 4 ; cubic interpolation +fourierspacing = 0.16 ; grid spacing for FFT + +; Temperature coupling +tcoupl = V-rescale ; modified Berendsen thermostat +tc-grps = Protein_MOL Water_and_ions ; two coupling groups - more accurate +tau_t = 0.1 0.1 ; time constant, in ps +ref_t = 300 300 ; reference temperature, one for each group, in K + +; Pressure coupling +pcoupl = Parrinello-Rahman ; no pressure coupling in NVT +Pcoupltype = Isotropic +tau-p = 2.0 ; in ps +compressibility = 4.6E-5 ; 1/bar +ref-p = 1 ; in atm units +andersen_seed = 815131 + +; Periodic boundary conditions +pbc = xyz ; 3-D PBC + +; Dispersion correction is not used for proteins with the C36 additive FF +DispCorr = enerpres + +; Velocity generation +gen_vel = no ; continuing from NPT equilibration +gen_temp = 300 ; temperature for Maxwell distribution +gen_seed = -1 ; generate a random seed + +; SIMULATED ANNEALING +annealing = no +annealing_npoints = 3 3 +annealing_time = 0 50 100 +annealing_temp = 0 300 300 0 300 300 diff --git a/maize/steps/mai/gromacs/data/pdbs/1L83.pdb b/maize/steps/mai/gromacs/data/pdbs/1L83.pdb new file mode 100644 index 0000000..daa4871 --- /dev/null +++ b/maize/steps/mai/gromacs/data/pdbs/1L83.pdb @@ -0,0 +1,2626 @@ +HEADER HYDROLASE(O-GLYCOSYL) 21-JAN-92 1L83 +TITLE A CAVITY-CONTAINING MUTANT OF T4 LYSOZYME IS STABILIZED BY +TITLE Protein +EXPDTA X-RAY DIFFRACTION +REMARK 2 RESOLUTION. 1.70 ANGSTROMS +REMARK 4 1L83 COMPLIES WITH FORMAT V. 3.30, +REMARK 200 TEMPERATURE (KELVIN) : NULL +REMARK 200 PH : NULL +REMARK 350 BIOMOLECULE: 1 +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000 +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +CRYST1 60.900 60.900 96.900 90.00 90.00 120.00 P 32 2 1 6 +ATOM 1 N MET A 1 44.159 -3.372 9.173 1.00 26.05 N1+ +ATOM 2 CA MET A 1 43.553 -1.997 9.082 1.00 22.30 C +ATOM 3 C MET A 1 42.095 -2.090 9.614 1.00 23.28 C +ATOM 4 O MET A 1 41.409 -3.111 9.491 1.00 24.03 O +ATOM 5 CB MET A 1 43.660 -1.445 7.637 1.00 17.20 C +ATOM 6 CG MET A 1 43.215 0.018 7.435 1.00 36.83 C +ATOM 7 SD MET A 1 44.203 1.304 8.241 1.00 38.78 S +ATOM 8 CE MET A 1 45.778 1.083 7.370 1.00 38.29 C +ATOM 9 H1 MET A 1 45.116 -3.328 8.855 1.00 26.05 H +ATOM 10 H2 MET A 1 44.137 -3.677 10.136 1.00 26.05 H +ATOM 11 H3 MET A 1 43.628 -4.005 8.589 1.00 26.05 H +ATOM 12 HA MET A 1 44.162 -1.401 9.756 1.00 22.30 H +ATOM 13 HB1 MET A 1 43.082 -2.077 6.964 1.00 17.20 H +ATOM 14 HB2 MET A 1 44.689 -1.531 7.284 1.00 17.20 H +ATOM 15 HG1 MET A 1 42.181 0.145 7.753 1.00 36.83 H +ATOM 16 HG2 MET A 1 43.232 0.243 6.370 1.00 36.83 H +ATOM 17 HE1 MET A 1 46.447 1.916 7.589 1.00 38.29 H +ATOM 18 HE2 MET A 1 46.265 0.163 7.690 1.00 38.29 H +ATOM 19 HE3 MET A 1 45.625 1.038 6.292 1.00 38.29 H +ATOM 20 N ASN A 2 41.651 -0.976 10.212 1.00 19.45 N +ATOM 21 CA ASN A 2 40.322 -0.789 10.798 1.00 11.71 C +ATOM 22 C ASN A 2 39.983 0.710 10.817 1.00 16.21 C +ATOM 23 O ASN A 2 40.843 1.534 10.509 1.00 14.56 O +ATOM 24 CB ASN A 2 40.230 -1.472 12.193 1.00 12.56 C +ATOM 25 CG ASN A 2 41.232 -0.958 13.236 1.00 20.46 C +ATOM 26 OD1 ASN A 2 41.182 0.203 13.630 1.00 18.36 O +ATOM 27 ND2 ASN A 2 42.139 -1.823 13.693 1.00 16.84 N +ATOM 28 H ASN A 2 42.255 -0.167 10.267 1.00 19.45 H +ATOM 29 HA ASN A 2 39.598 -1.264 10.134 1.00 11.71 H +ATOM 30 HB1 ASN A 2 40.359 -2.549 12.075 1.00 12.56 H +ATOM 31 HB2 ASN A 2 39.229 -1.345 12.605 1.00 12.56 H +ATOM 32 HD22 ASN A 2 42.845 -1.518 14.348 1.00 16.84 H +ATOM 33 HD21 ASN A 2 42.156 -2.776 13.361 1.00 16.84 H +ATOM 34 N ILE A 3 38.734 1.032 11.190 1.00 13.15 N +ATOM 35 CA ILE A 3 38.196 2.394 11.251 1.00 18.81 C +ATOM 36 C ILE A 3 38.965 3.365 12.181 1.00 19.56 C +ATOM 37 O ILE A 3 39.080 4.539 11.833 1.00 15.88 O +ATOM 38 CB ILE A 3 36.679 2.388 11.617 1.00 20.83 C +ATOM 39 CG1 ILE A 3 35.986 3.767 11.509 1.00 13.36 C +ATOM 40 CG2 ILE A 3 36.376 1.775 13.001 1.00 8.64 C +ATOM 41 CD1 ILE A 3 36.214 4.489 10.173 1.00 7.04 C +ATOM 42 H ILE A 3 38.080 0.290 11.402 1.00 13.15 H +ATOM 43 HA ILE A 3 38.294 2.781 10.237 1.00 18.81 H +ATOM 44 HB ILE A 3 36.191 1.748 10.880 1.00 20.83 H +ATOM 45 HG11 ILE A 3 36.300 4.414 12.328 1.00 13.36 H +ATOM 46 HG12 ILE A 3 34.915 3.626 11.643 1.00 13.36 H +ATOM 47 HG21 ILE A 3 35.301 1.675 13.154 1.00 8.64 H +ATOM 48 HG22 ILE A 3 36.810 0.781 13.109 1.00 8.64 H +ATOM 49 HG23 ILE A 3 36.760 2.394 13.812 1.00 8.64 H +ATOM 50 HD11 ILE A 3 35.421 5.207 9.969 1.00 7.04 H +ATOM 51 HD12 ILE A 3 37.153 5.039 10.166 1.00 7.04 H +ATOM 52 HD13 ILE A 3 36.247 3.782 9.348 1.00 7.04 H +ATOM 53 N PHE A 4 39.524 2.869 13.301 1.00 12.76 N +ATOM 54 CA PHE A 4 40.350 3.669 14.213 1.00 8.29 C +ATOM 55 C PHE A 4 41.709 4.055 13.608 1.00 21.97 C +ATOM 56 O PHE A 4 42.104 5.213 13.728 1.00 13.97 O +ATOM 57 CB PHE A 4 40.537 2.959 15.569 1.00 13.10 C +ATOM 58 CG PHE A 4 39.273 2.847 16.396 1.00 17.55 C +ATOM 59 CD1 PHE A 4 38.843 3.944 17.170 1.00 18.17 C +ATOM 60 CD2 PHE A 4 38.433 1.719 16.278 1.00 16.43 C +ATOM 61 CE1 PHE A 4 37.640 3.880 17.856 1.00 25.19 C +ATOM 62 CE2 PHE A 4 37.234 1.673 16.979 1.00 19.84 C +ATOM 63 CZ PHE A 4 36.844 2.746 17.772 1.00 20.91 C +ATOM 64 H PHE A 4 39.427 1.889 13.523 1.00 12.76 H +ATOM 65 HA PHE A 4 39.816 4.601 14.407 1.00 8.29 H +ATOM 66 HB1 PHE A 4 41.274 3.500 16.165 1.00 13.10 H +ATOM 67 HB2 PHE A 4 40.951 1.962 15.429 1.00 13.10 H +ATOM 68 HD1 PHE A 4 39.444 4.837 17.235 1.00 18.17 H +ATOM 69 HD2 PHE A 4 38.720 0.890 15.649 1.00 16.43 H +ATOM 70 HE1 PHE A 4 37.321 4.724 18.446 1.00 25.19 H +ATOM 71 HE2 PHE A 4 36.597 0.804 16.900 1.00 19.84 H +ATOM 72 HZ PHE A 4 35.907 2.708 18.308 1.00 20.91 H +ATOM 73 N GLU A 5 42.378 3.099 12.943 1.00 13.96 N +ATOM 74 CA GLU A 5 43.637 3.321 12.227 1.00 14.95 C +ATOM 75 C GLU A 5 43.464 4.215 10.983 1.00 19.25 C +ATOM 76 O GLU A 5 44.321 5.060 10.731 1.00 17.03 O +ATOM 77 CB GLU A 5 44.278 1.969 11.854 1.00 12.37 C +ATOM 78 CG GLU A 5 44.652 1.102 13.079 1.00 21.73 C +ATOM 79 CD GLU A 5 45.287 -0.262 12.754 1.00 40.63 C +ATOM 80 OE1 GLU A 5 45.692 -0.486 11.592 1.00 46.12 O +ATOM 81 OE2 GLU A 5 45.359 -1.080 13.697 1.00 87.76 O1- +ATOM 82 H GLU A 5 41.992 2.165 12.890 1.00 13.96 H +ATOM 83 HA GLU A 5 44.320 3.838 12.904 1.00 14.95 H +ATOM 84 HB1 GLU A 5 45.166 2.151 11.247 1.00 12.37 H +ATOM 85 HB2 GLU A 5 43.587 1.407 11.224 1.00 12.37 H +ATOM 86 HG1 GLU A 5 43.769 0.929 13.694 1.00 21.73 H +ATOM 87 HG2 GLU A 5 45.352 1.654 13.707 1.00 21.73 H +ATOM 88 N MET A 6 42.339 4.038 10.268 1.00 16.52 N +ATOM 89 CA MET A 6 41.920 4.809 9.095 1.00 13.40 C +ATOM 90 C MET A 6 41.717 6.302 9.412 1.00 23.32 C +ATOM 91 O MET A 6 42.280 7.147 8.717 1.00 14.81 O +ATOM 92 CB MET A 6 40.629 4.170 8.536 1.00 14.48 C +ATOM 93 CG MET A 6 40.126 4.732 7.198 1.00 9.35 C +ATOM 94 SD MET A 6 38.385 4.339 6.871 1.00 13.92 S +ATOM 95 CE MET A 6 38.344 4.549 5.073 1.00 15.20 C +ATOM 96 H MET A 6 41.702 3.304 10.551 1.00 16.52 H +ATOM 97 HA MET A 6 42.707 4.719 8.343 1.00 13.40 H +ATOM 98 HB1 MET A 6 39.833 4.246 9.275 1.00 14.48 H +ATOM 99 HB2 MET A 6 40.800 3.103 8.395 1.00 14.48 H +ATOM 100 HG1 MET A 6 40.735 4.317 6.396 1.00 9.35 H +ATOM 101 HG2 MET A 6 40.239 5.814 7.146 1.00 9.35 H +ATOM 102 HE1 MET A 6 37.380 4.235 4.680 1.00 15.20 H +ATOM 103 HE2 MET A 6 38.505 5.591 4.803 1.00 15.20 H +ATOM 104 HE3 MET A 6 39.111 3.937 4.599 1.00 15.20 H +ATOM 105 N LEU A 7 40.931 6.589 10.463 1.00 14.53 N +ATOM 106 CA LEU A 7 40.636 7.946 10.926 1.00 21.29 C +ATOM 107 C LEU A 7 41.817 8.619 11.638 1.00 18.43 C +ATOM 108 O LEU A 7 41.929 9.838 11.535 1.00 15.56 O +ATOM 109 CB LEU A 7 39.389 7.925 11.830 1.00 18.54 C +ATOM 110 CG LEU A 7 38.067 7.939 11.042 1.00 16.53 C +ATOM 111 CD1 LEU A 7 36.889 7.541 11.942 1.00 17.49 C +ATOM 112 CD2 LEU A 7 37.824 9.305 10.378 1.00 15.12 C +ATOM 113 H LEU A 7 40.494 5.838 10.981 1.00 14.53 H +ATOM 114 HA LEU A 7 40.423 8.559 10.048 1.00 21.29 H +ATOM 115 HB1 LEU A 7 39.391 8.783 12.503 1.00 18.54 H +ATOM 116 HB2 LEU A 7 39.430 7.046 12.470 1.00 18.54 H +ATOM 117 HG LEU A 7 38.134 7.186 10.257 1.00 16.53 H +ATOM 118 HD11 LEU A 7 36.012 7.283 11.348 1.00 17.49 H +ATOM 119 HD12 LEU A 7 37.133 6.677 12.560 1.00 17.49 H +ATOM 120 HD13 LEU A 7 36.613 8.354 12.611 1.00 17.49 H +ATOM 121 HD21 LEU A 7 36.784 9.616 10.451 1.00 15.12 H +ATOM 122 HD22 LEU A 7 38.430 10.096 10.823 1.00 15.12 H +ATOM 123 HD23 LEU A 7 38.077 9.266 9.321 1.00 15.12 H +ATOM 124 N ARG A 8 42.696 7.842 12.298 1.00 14.16 N +ATOM 125 CA ARG A 8 43.948 8.348 12.867 1.00 19.61 C +ATOM 126 C ARG A 8 44.915 8.858 11.780 1.00 26.30 C +ATOM 127 O ARG A 8 45.539 9.897 11.988 1.00 21.88 O +ATOM 128 CB ARG A 8 44.578 7.281 13.793 1.00 20.56 C +ATOM 129 CG ARG A 8 45.974 7.606 14.369 1.00 37.82 C +ATOM 130 CD ARG A 8 46.060 8.930 15.158 1.00 42.77 C +ATOM 131 NE ARG A 8 47.444 9.279 15.527 1.00 46.83 N +ATOM 132 CZ ARG A 8 48.389 9.832 14.740 1.00 99.19 C +ATOM 133 NH1 ARG A 8 48.181 10.105 13.445 1.00 32.80 N +ATOM 134 NH2 ARG A 8 49.587 10.118 15.263 1.00 91.26 N1+ +ATOM 135 H ARG A 8 42.537 6.846 12.367 1.00 14.16 H +ATOM 136 HA ARG A 8 43.686 9.207 13.486 1.00 19.61 H +ATOM 137 HB1 ARG A 8 44.657 6.340 13.247 1.00 20.56 H +ATOM 138 HB2 ARG A 8 43.891 7.089 14.619 1.00 20.56 H +ATOM 139 HG1 ARG A 8 46.757 7.529 13.613 1.00 37.82 H +ATOM 140 HG2 ARG A 8 46.178 6.796 15.071 1.00 37.82 H +ATOM 141 HD1 ARG A 8 45.574 8.769 16.120 1.00 42.77 H +ATOM 142 HD2 ARG A 8 45.525 9.759 14.699 1.00 42.77 H +ATOM 143 HE ARG A 8 47.695 9.055 16.479 1.00 46.83 H +ATOM 144 HH12 ARG A 8 48.913 10.501 12.873 1.00 32.80 H +ATOM 145 HH11 ARG A 8 47.277 9.917 13.027 1.00 32.80 H +ATOM 146 HH22 ARG A 8 50.311 10.526 14.690 1.00 91.26 H +ATOM 147 HH21 ARG A 8 49.779 9.927 16.235 1.00 91.26 H +ATOM 148 N ILE A 9 44.980 8.161 10.631 1.00 16.92 N +ATOM 149 CA ILE A 9 45.741 8.574 9.448 1.00 16.35 C +ATOM 150 C ILE A 9 45.211 9.879 8.813 1.00 27.38 C +ATOM 151 O ILE A 9 46.020 10.736 8.458 1.00 18.28 O +ATOM 152 CB ILE A 9 45.808 7.428 8.386 1.00 20.31 C +ATOM 153 CG1 ILE A 9 46.761 6.309 8.869 1.00 13.36 C +ATOM 154 CG2 ILE A 9 46.178 7.852 6.944 1.00 17.06 C +ATOM 155 CD1 ILE A 9 46.519 4.947 8.200 1.00 14.58 C +ATOM 156 H ILE A 9 44.440 7.312 10.535 1.00 16.92 H +ATOM 157 HA ILE A 9 46.761 8.779 9.780 1.00 16.35 H +ATOM 158 HB ILE A 9 44.813 6.988 8.328 1.00 20.31 H +ATOM 159 HG11 ILE A 9 46.666 6.172 9.946 1.00 13.36 H +ATOM 160 HG12 ILE A 9 47.795 6.616 8.707 1.00 13.36 H +ATOM 161 HG21 ILE A 9 46.267 6.990 6.284 1.00 17.06 H +ATOM 162 HG22 ILE A 9 45.420 8.496 6.497 1.00 17.06 H +ATOM 163 HG23 ILE A 9 47.130 8.383 6.921 1.00 17.06 H +ATOM 164 HD11 ILE A 9 46.964 4.145 8.789 1.00 14.58 H +ATOM 165 HD12 ILE A 9 45.455 4.727 8.107 1.00 14.58 H +ATOM 166 HD13 ILE A 9 46.959 4.906 7.204 1.00 14.58 H +ATOM 167 N ASP A 10 43.878 10.011 8.699 1.00 15.81 N +ATOM 168 CA ASP A 10 43.219 11.168 8.082 1.00 15.50 C +ATOM 169 C ASP A 10 43.193 12.433 8.949 1.00 21.63 C +ATOM 170 O ASP A 10 43.327 13.522 8.390 1.00 17.28 O +ATOM 171 CB ASP A 10 41.782 10.853 7.616 1.00 16.10 C +ATOM 172 CG ASP A 10 41.658 9.815 6.495 1.00 13.23 C +ATOM 173 OD1 ASP A 10 42.600 9.688 5.683 1.00 20.55 O +ATOM 174 OD2 ASP A 10 40.540 9.285 6.349 1.00 17.18 O1- +ATOM 175 H ASP A 10 43.275 9.260 9.005 1.00 15.81 H +ATOM 176 HA ASP A 10 43.807 11.440 7.202 1.00 15.50 H +ATOM 177 HB1 ASP A 10 41.310 11.769 7.267 1.00 16.10 H +ATOM 178 HB2 ASP A 10 41.197 10.503 8.470 1.00 16.10 H +ATOM 179 N GLU A 11 42.986 12.283 10.267 1.00 15.81 N +ATOM 180 CA GLU A 11 42.800 13.406 11.190 1.00 19.29 C +ATOM 181 C GLU A 11 44.085 13.849 11.899 1.00 20.40 C +ATOM 182 O GLU A 11 44.148 14.998 12.338 1.00 23.72 O +ATOM 183 CB GLU A 11 41.734 13.036 12.245 1.00 14.01 C +ATOM 184 CG GLU A 11 40.309 12.798 11.696 1.00 17.34 C +ATOM 185 CD GLU A 11 39.528 14.057 11.279 1.00 27.44 C +ATOM 186 OE1 GLU A 11 40.098 15.171 11.261 1.00 21.14 O +ATOM 187 OE2 GLU A 11 38.330 13.885 10.970 1.00 20.55 O1- +ATOM 188 H GLU A 11 42.847 11.358 10.652 1.00 15.81 H +ATOM 189 HA GLU A 11 42.455 14.275 10.631 1.00 19.29 H +ATOM 190 HB1 GLU A 11 41.697 13.800 13.023 1.00 14.01 H +ATOM 191 HB2 GLU A 11 42.054 12.134 12.763 1.00 14.01 H +ATOM 192 HG1 GLU A 11 39.732 12.291 12.471 1.00 17.34 H +ATOM 193 HG2 GLU A 11 40.338 12.108 10.851 1.00 17.34 H +ATOM 194 N GLY A 12 45.070 12.945 12.031 1.00 14.20 N +ATOM 195 CA GLY A 12 46.269 13.176 12.834 1.00 18.37 C +ATOM 196 C GLY A 12 45.950 13.056 14.335 1.00 20.59 C +ATOM 197 O GLY A 12 44.912 12.525 14.727 1.00 21.58 O +ATOM 198 H GLY A 12 44.947 12.019 11.646 1.00 14.20 H +ATOM 199 HA1 GLY A 12 46.686 14.161 12.617 1.00 18.37 H +ATOM 200 HA2 GLY A 12 47.024 12.446 12.552 1.00 18.37 H +ATOM 201 N LEU A 13 46.868 13.559 15.170 1.00 19.85 N +ATOM 202 CA LEU A 13 46.724 13.693 16.619 1.00 22.44 C +ATOM 203 C LEU A 13 47.438 14.986 17.018 1.00 44.17 C +ATOM 204 O LEU A 13 48.626 15.125 16.723 1.00 26.20 O +ATOM 205 CB LEU A 13 47.309 12.448 17.332 1.00 38.90 C +ATOM 206 CG LEU A 13 47.561 12.569 18.859 1.00 40.07 C +ATOM 207 CD1 LEU A 13 46.258 12.750 19.654 1.00 28.57 C +ATOM 208 CD2 LEU A 13 48.366 11.366 19.384 1.00 46.54 C +ATOM 209 H LEU A 13 47.707 13.972 14.787 1.00 19.85 H +ATOM 210 HA LEU A 13 45.668 13.783 16.878 1.00 22.44 H +ATOM 211 HB1 LEU A 13 48.264 12.214 16.861 1.00 38.90 H +ATOM 212 HB2 LEU A 13 46.663 11.592 17.138 1.00 38.90 H +ATOM 213 HG LEU A 13 48.181 13.442 19.058 1.00 40.07 H +ATOM 214 HD11 LEU A 13 46.429 12.645 20.725 1.00 28.57 H +ATOM 215 HD12 LEU A 13 45.824 13.736 19.490 1.00 28.57 H +ATOM 216 HD13 LEU A 13 45.520 12.002 19.373 1.00 28.57 H +ATOM 217 HD21 LEU A 13 47.900 10.915 20.259 1.00 46.54 H +ATOM 218 HD22 LEU A 13 48.465 10.580 18.635 1.00 46.54 H +ATOM 219 HD23 LEU A 13 49.373 11.670 19.674 1.00 46.54 H +ATOM 220 N ARG A 14 46.714 15.893 17.690 1.00 27.36 N +ATOM 221 CA ARG A 14 47.248 17.159 18.187 1.00 21.86 C +ATOM 222 C ARG A 14 46.674 17.423 19.583 1.00 18.77 C +ATOM 223 O ARG A 14 45.458 17.448 19.750 1.00 17.64 O +ATOM 224 CB ARG A 14 46.925 18.298 17.200 1.00 21.80 C +ATOM 225 CG ARG A 14 47.589 18.125 15.816 1.00 32.36 C +ATOM 226 CD ARG A 14 47.352 19.283 14.837 1.00 38.76 C +ATOM 227 NE ARG A 14 48.044 20.520 15.242 1.00 68.59 N +ATOM 228 CZ ARG A 14 48.094 21.679 14.560 1.00 68.57 C +ATOM 229 NH1 ARG A 14 47.499 21.831 13.366 1.00 57.76 N +ATOM 230 NH2 ARG A 14 48.760 22.712 15.090 1.00 67.84 N1+ +ATOM 231 H ARG A 14 45.736 15.717 17.881 1.00 27.36 H +ATOM 232 HA ARG A 14 48.334 17.091 18.287 1.00 21.86 H +ATOM 233 HB1 ARG A 14 47.235 19.248 17.638 1.00 21.80 H +ATOM 234 HB2 ARG A 14 45.847 18.359 17.073 1.00 21.80 H +ATOM 235 HG1 ARG A 14 47.298 17.195 15.327 1.00 32.36 H +ATOM 236 HG2 ARG A 14 48.663 18.037 15.992 1.00 32.36 H +ATOM 237 HD1 ARG A 14 46.291 19.525 14.855 1.00 38.76 H +ATOM 238 HD2 ARG A 14 47.580 18.988 13.813 1.00 38.76 H +ATOM 239 HE ARG A 14 48.516 20.475 16.133 1.00 68.59 H +ATOM 240 HH12 ARG A 14 47.553 22.707 12.866 1.00 57.76 H +ATOM 241 HH11 ARG A 14 46.988 21.061 12.959 1.00 57.76 H +ATOM 242 HH22 ARG A 14 48.819 23.591 14.596 1.00 67.84 H +ATOM 243 HH21 ARG A 14 49.217 22.621 15.986 1.00 67.84 H +ATOM 244 N LEU A 15 47.574 17.599 20.560 1.00 16.44 N +ATOM 245 CA LEU A 15 47.253 17.682 21.988 1.00 23.28 C +ATOM 246 C LEU A 15 46.966 19.109 22.495 1.00 30.07 C +ATOM 247 O LEU A 15 46.574 19.252 23.650 1.00 29.20 O +ATOM 248 CB LEU A 15 48.412 17.027 22.773 1.00 24.37 C +ATOM 249 CG LEU A 15 48.592 15.515 22.501 1.00 26.92 C +ATOM 250 CD1 LEU A 15 49.742 14.931 23.345 1.00 27.01 C +ATOM 251 CD2 LEU A 15 47.293 14.717 22.706 1.00 29.93 C +ATOM 252 H LEU A 15 48.558 17.575 20.336 1.00 16.44 H +ATOM 253 HA LEU A 15 46.336 17.125 22.183 1.00 23.28 H +ATOM 254 HB1 LEU A 15 48.258 17.173 23.839 1.00 24.37 H +ATOM 255 HB2 LEU A 15 49.343 17.548 22.544 1.00 24.37 H +ATOM 256 HG LEU A 15 48.878 15.393 21.456 1.00 26.92 H +ATOM 257 HD11 LEU A 15 50.477 14.435 22.710 1.00 27.01 H +ATOM 258 HD12 LEU A 15 50.269 15.703 23.907 1.00 27.01 H +ATOM 259 HD13 LEU A 15 49.391 14.197 24.071 1.00 27.01 H +ATOM 260 HD21 LEU A 15 47.501 13.661 22.867 1.00 29.93 H +ATOM 261 HD22 LEU A 15 46.728 15.080 23.564 1.00 29.93 H +ATOM 262 HD23 LEU A 15 46.648 14.784 21.830 1.00 29.93 H +ATOM 263 N LYS A 16 47.140 20.119 21.631 1.00 19.85 N +ATOM 264 CA LYS A 16 46.827 21.535 21.846 1.00 23.72 C +ATOM 265 C LYS A 16 45.683 21.905 20.885 1.00 18.66 C +ATOM 266 O LYS A 16 45.635 21.345 19.786 1.00 24.77 O +ATOM 267 CB LYS A 16 48.138 22.319 21.561 1.00 37.57 C +ATOM 268 CG LYS A 16 48.100 23.858 21.391 1.00 68.90 C +ATOM 269 CD LYS A 16 48.214 24.699 22.676 1.00100.00 C +ATOM 270 CE LYS A 16 46.892 24.883 23.433 1.00100.00 C +ATOM 271 NZ LYS A 16 47.037 25.812 24.569 1.00100.00 N1+ +ATOM 272 H LYS A 16 47.439 19.892 20.694 1.00 19.85 H +ATOM 273 HA LYS A 16 46.510 21.708 22.875 1.00 23.72 H +ATOM 274 HB1 LYS A 16 48.525 21.940 20.613 1.00 37.57 H +ATOM 275 HB2 LYS A 16 48.895 22.049 22.299 1.00 37.57 H +ATOM 276 HG1 LYS A 16 47.234 24.176 20.815 1.00 68.90 H +ATOM 277 HG2 LYS A 16 48.951 24.126 20.764 1.00 68.90 H +ATOM 278 HD1 LYS A 16 48.624 25.675 22.410 1.00100.00 H +ATOM 279 HD2 LYS A 16 48.950 24.240 23.338 1.00100.00 H +ATOM 280 HE1 LYS A 16 46.560 23.920 23.806 1.00100.00 H +ATOM 281 HE2 LYS A 16 46.117 25.263 22.767 1.00100.00 H +ATOM 282 HZ1 LYS A 16 47.320 26.721 24.231 1.00100.00 H +ATOM 283 HZ2 LYS A 16 46.157 25.892 25.058 1.00100.00 H +ATOM 284 HZ3 LYS A 16 47.737 25.458 25.205 1.00100.00 H +ATOM 285 N ILE A 17 44.802 22.847 21.284 1.00 27.43 N +ATOM 286 CA ILE A 17 43.740 23.381 20.414 1.00 20.38 C +ATOM 287 C ILE A 17 44.332 23.986 19.123 1.00 33.54 C +ATOM 288 O ILE A 17 45.239 24.816 19.194 1.00 27.11 O +ATOM 289 CB ILE A 17 42.826 24.454 21.100 1.00 21.16 C +ATOM 290 CG1 ILE A 17 42.007 23.834 22.254 1.00 19.36 C +ATOM 291 CG2 ILE A 17 41.864 25.167 20.114 1.00 21.16 C +ATOM 292 CD1 ILE A 17 41.157 24.833 23.057 1.00 21.11 C +ATOM 293 H ILE A 17 44.868 23.240 22.211 1.00 27.43 H +ATOM 294 HA ILE A 17 43.111 22.531 20.145 1.00 20.38 H +ATOM 295 HB ILE A 17 43.473 25.216 21.537 1.00 21.16 H +ATOM 296 HG11 ILE A 17 42.676 23.334 22.948 1.00 19.36 H +ATOM 297 HG12 ILE A 17 41.358 23.055 21.855 1.00 19.36 H +ATOM 298 HG21 ILE A 17 41.186 25.855 20.616 1.00 21.16 H +ATOM 299 HG22 ILE A 17 42.401 25.775 19.388 1.00 21.16 H +ATOM 300 HG23 ILE A 17 41.253 24.447 19.568 1.00 21.16 H +ATOM 301 HD11 ILE A 17 40.852 24.406 24.011 1.00 21.11 H +ATOM 302 HD12 ILE A 17 41.708 25.750 23.265 1.00 21.11 H +ATOM 303 HD13 ILE A 17 40.241 25.097 22.529 1.00 21.11 H +ATOM 304 N TYR A 18 43.797 23.537 17.983 1.00 16.03 N +ATOM 305 CA TYR A 18 44.216 23.930 16.644 1.00 16.10 C +ATOM 306 C TYR A 18 42.975 24.188 15.784 1.00 18.60 C +ATOM 307 O TYR A 18 41.896 23.693 16.100 1.00 28.74 O +ATOM 308 CB TYR A 18 45.109 22.812 16.056 1.00 17.30 C +ATOM 309 CG TYR A 18 44.413 21.525 15.625 1.00 27.30 C +ATOM 310 CD1 TYR A 18 44.117 20.520 16.568 1.00 26.74 C +ATOM 311 CD2 TYR A 18 44.082 21.317 14.269 1.00 27.82 C +ATOM 312 CE1 TYR A 18 43.513 19.316 16.155 1.00 24.56 C +ATOM 313 CE2 TYR A 18 43.464 20.121 13.857 1.00 27.86 C +ATOM 314 CZ TYR A 18 43.194 19.112 14.800 1.00 25.77 C +ATOM 315 OH TYR A 18 42.638 17.933 14.399 1.00 34.81 O +ATOM 316 H TYR A 18 43.045 22.859 18.020 1.00 16.03 H +ATOM 317 HA TYR A 18 44.787 24.859 16.685 1.00 16.10 H +ATOM 318 HB1 TYR A 18 45.907 22.564 16.757 1.00 17.30 H +ATOM 319 HB2 TYR A 18 45.617 23.216 15.179 1.00 17.30 H +ATOM 320 HD1 TYR A 18 44.364 20.662 17.609 1.00 26.74 H +ATOM 321 HD2 TYR A 18 44.318 22.070 13.536 1.00 27.82 H +ATOM 322 HE1 TYR A 18 43.309 18.539 16.877 1.00 24.56 H +ATOM 323 HE2 TYR A 18 43.217 19.972 12.816 1.00 27.86 H +ATOM 324 HH TYR A 18 42.557 17.294 15.110 1.00 34.81 H +ATOM 325 N LYS A 19 43.161 24.924 14.682 1.00 16.02 N +ATOM 326 CA LYS A 19 42.127 25.110 13.669 1.00 19.97 C +ATOM 327 C LYS A 19 42.225 24.009 12.607 1.00 41.21 C +ATOM 328 O LYS A 19 43.314 23.791 12.074 1.00 21.68 O +ATOM 329 CB LYS A 19 42.272 26.504 13.043 1.00 26.17 C +ATOM 330 CG LYS A 19 41.854 27.627 14.004 1.00 14.96 C +ATOM 331 CD LYS A 19 41.879 29.004 13.331 1.00 41.38 C +ATOM 332 CE LYS A 19 41.423 30.118 14.283 1.00 31.10 C +ATOM 333 NZ LYS A 19 41.404 31.431 13.615 1.00 42.09 N1+ +ATOM 334 H LYS A 19 44.073 25.298 14.466 1.00 16.02 H +ATOM 335 HA LYS A 19 41.149 25.067 14.141 1.00 19.97 H +ATOM 336 HB1 LYS A 19 41.631 26.556 12.165 1.00 26.17 H +ATOM 337 HB2 LYS A 19 43.289 26.663 12.683 1.00 26.17 H +ATOM 338 HG1 LYS A 19 42.512 27.634 14.874 1.00 14.96 H +ATOM 339 HG2 LYS A 19 40.850 27.428 14.382 1.00 14.96 H +ATOM 340 HD1 LYS A 19 41.240 28.983 12.447 1.00 41.38 H +ATOM 341 HD2 LYS A 19 42.889 29.209 12.975 1.00 41.38 H +ATOM 342 HE1 LYS A 19 42.083 30.173 15.149 1.00 31.10 H +ATOM 343 HE2 LYS A 19 40.419 29.907 14.655 1.00 31.10 H +ATOM 344 HZ1 LYS A 19 40.767 31.400 12.831 1.00 42.09 H +ATOM 345 HZ2 LYS A 19 41.098 32.136 14.269 1.00 42.09 H +ATOM 346 HZ3 LYS A 19 42.332 31.658 13.286 1.00 42.09 H +ATOM 347 N ASP A 20 41.084 23.371 12.285 1.00 21.89 N +ATOM 348 CA ASP A 20 40.965 22.384 11.201 1.00 18.05 C +ATOM 349 C ASP A 20 41.048 23.058 9.807 1.00 36.54 C +ATOM 350 O ASP A 20 41.328 24.255 9.709 1.00 23.32 O +ATOM 351 CB ASP A 20 39.731 21.442 11.368 1.00 13.31 C +ATOM 352 CG ASP A 20 38.307 22.036 11.297 1.00 22.98 C +ATOM 353 OD1 ASP A 20 38.158 23.235 10.987 1.00 25.53 O +ATOM 354 OD2 ASP A 20 37.359 21.250 11.515 1.00 20.96 O1- +ATOM 355 H ASP A 20 40.223 23.613 12.759 1.00 21.89 H +ATOM 356 HA ASP A 20 41.844 21.740 11.264 1.00 18.05 H +ATOM 357 HB1 ASP A 20 39.815 20.975 12.350 1.00 13.31 H +ATOM 358 HB2 ASP A 20 39.802 20.611 10.664 1.00 13.31 H +ATOM 359 N THR A 21 40.778 22.283 8.744 1.00 23.37 N +ATOM 360 CA THR A 21 40.766 22.754 7.353 1.00 26.35 C +ATOM 361 C THR A 21 39.699 23.839 7.055 1.00 35.10 C +ATOM 362 O THR A 21 39.881 24.595 6.102 1.00 31.67 O +ATOM 363 CB THR A 21 40.564 21.576 6.359 1.00 36.99 C +ATOM 364 OG1 THR A 21 39.232 21.091 6.321 1.00 37.89 O +ATOM 365 CG2 THR A 21 41.518 20.394 6.602 1.00 42.61 C +ATOM 366 H THR A 21 40.532 21.313 8.882 1.00 23.37 H +ATOM 367 HA THR A 21 41.742 23.200 7.155 1.00 26.35 H +ATOM 368 HB THR A 21 40.774 21.951 5.356 1.00 36.99 H +ATOM 369 HG1 THR A 21 38.657 21.783 5.981 1.00 37.89 H +ATOM 370 HG21 THR A 21 41.405 19.636 5.826 1.00 42.61 H +ATOM 371 HG22 THR A 21 42.557 20.724 6.589 1.00 42.61 H +ATOM 372 HG23 THR A 21 41.330 19.910 7.560 1.00 42.61 H +ATOM 373 N GLU A 22 38.640 23.909 7.882 1.00 31.70 N +ATOM 374 CA GLU A 22 37.562 24.897 7.808 1.00 19.87 C +ATOM 375 C GLU A 22 37.780 26.119 8.721 1.00 22.50 C +ATOM 376 O GLU A 22 36.998 27.065 8.632 1.00 26.62 O +ATOM 377 CB GLU A 22 36.223 24.197 8.138 1.00 19.62 C +ATOM 378 CG GLU A 22 35.847 23.052 7.170 1.00 34.66 C +ATOM 379 CD GLU A 22 35.637 23.494 5.715 1.00 31.12 C +ATOM 380 OE1 GLU A 22 35.146 24.626 5.507 1.00 59.86 O +ATOM 381 OE2 GLU A 22 35.952 22.682 4.818 1.00 66.24 O1- +ATOM 382 H GLU A 22 38.578 23.262 8.657 1.00 31.70 H +ATOM 383 HA GLU A 22 37.511 25.296 6.794 1.00 19.87 H +ATOM 384 HB1 GLU A 22 35.413 24.929 8.173 1.00 19.62 H +ATOM 385 HB2 GLU A 22 36.269 23.784 9.145 1.00 19.62 H +ATOM 386 HG1 GLU A 22 34.918 22.593 7.512 1.00 34.66 H +ATOM 387 HG2 GLU A 22 36.601 22.264 7.215 1.00 34.66 H +ATOM 388 N GLY A 23 38.831 26.100 9.559 1.00 25.75 N +ATOM 389 CA GLY A 23 39.194 27.204 10.445 1.00 16.27 C +ATOM 390 C GLY A 23 38.547 27.094 11.838 1.00 44.57 C +ATOM 391 O GLY A 23 38.629 28.059 12.599 1.00 24.37 O +ATOM 392 H GLY A 23 39.430 25.284 9.576 1.00 25.75 H +ATOM 393 HA1 GLY A 23 38.926 28.164 10.000 1.00 16.27 H +ATOM 394 HA2 GLY A 23 40.277 27.210 10.550 1.00 16.27 H +ATOM 395 N TYR A 24 37.907 25.963 12.179 1.00 23.88 N +ATOM 396 CA TYR A 24 37.218 25.748 13.453 1.00 24.79 C +ATOM 397 C TYR A 24 38.131 25.080 14.478 1.00 27.90 C +ATOM 398 O TYR A 24 38.883 24.170 14.128 1.00 25.68 O +ATOM 399 CB TYR A 24 35.997 24.836 13.252 1.00 32.22 C +ATOM 400 CG TYR A 24 34.977 25.296 12.234 1.00 28.12 C +ATOM 401 CD1 TYR A 24 34.563 26.643 12.192 1.00 53.02 C +ATOM 402 CD2 TYR A 24 34.417 24.360 11.341 1.00 19.21 C +ATOM 403 CE1 TYR A 24 33.586 27.052 11.267 1.00 45.84 C +ATOM 404 CE2 TYR A 24 33.440 24.769 10.415 1.00 36.61 C +ATOM 405 CZ TYR A 24 33.022 26.114 10.382 1.00 56.05 C +ATOM 406 OH TYR A 24 32.065 26.506 9.494 1.00 45.11 O +ATOM 407 H TYR A 24 37.893 25.179 11.536 1.00 23.88 H +ATOM 408 HA TYR A 24 36.883 26.703 13.862 1.00 24.79 H +ATOM 409 HB1 TYR A 24 35.471 24.733 14.200 1.00 32.22 H +ATOM 410 HB2 TYR A 24 36.327 23.832 12.981 1.00 32.22 H +ATOM 411 HD1 TYR A 24 34.975 27.371 12.874 1.00 53.02 H +ATOM 412 HD2 TYR A 24 34.732 23.327 11.363 1.00 19.21 H +ATOM 413 HE1 TYR A 24 33.268 28.084 11.247 1.00 45.84 H +ATOM 414 HE2 TYR A 24 33.013 24.050 9.732 1.00 36.61 H +ATOM 415 HH TYR A 24 31.894 27.450 9.518 1.00 45.11 H +ATOM 416 N TYR A 25 37.983 25.503 15.742 1.00 15.99 N +ATOM 417 CA TYR A 25 38.713 24.949 16.876 1.00 11.94 C +ATOM 418 C TYR A 25 38.380 23.474 17.115 1.00 11.94 C +ATOM 419 O TYR A 25 37.215 23.101 17.238 1.00 15.34 O +ATOM 420 CB TYR A 25 38.475 25.792 18.129 1.00 18.43 C +ATOM 421 CG TYR A 25 39.004 27.206 18.003 1.00 34.03 C +ATOM 422 CD1 TYR A 25 40.385 27.434 17.817 1.00 27.65 C +ATOM 423 CD2 TYR A 25 38.116 28.296 18.042 1.00 33.45 C +ATOM 424 CE1 TYR A 25 40.877 28.746 17.683 1.00 39.06 C +ATOM 425 CE2 TYR A 25 38.609 29.602 17.902 1.00 23.19 C +ATOM 426 CZ TYR A 25 39.986 29.835 17.727 1.00 44.81 C +ATOM 427 OH TYR A 25 40.449 31.111 17.593 1.00 49.20 O +ATOM 428 H TYR A 25 37.316 26.231 15.954 1.00 15.99 H +ATOM 429 HA TYR A 25 39.770 25.028 16.621 1.00 11.94 H +ATOM 430 HB1 TYR A 25 38.983 25.328 18.975 1.00 18.43 H +ATOM 431 HB2 TYR A 25 37.412 25.808 18.377 1.00 18.43 H +ATOM 432 HD1 TYR A 25 41.072 26.604 17.763 1.00 27.65 H +ATOM 433 HD2 TYR A 25 37.056 28.135 18.175 1.00 33.45 H +ATOM 434 HE1 TYR A 25 41.935 28.914 17.543 1.00 39.06 H +ATOM 435 HE2 TYR A 25 37.915 30.420 17.934 1.00 23.19 H +ATOM 436 HH TYR A 25 39.748 31.767 17.645 1.00 49.20 H +ATOM 437 N THR A 26 39.456 22.687 17.116 1.00 15.96 N +ATOM 438 CA THR A 26 39.489 21.236 17.127 1.00 21.07 C +ATOM 439 C THR A 26 40.662 20.809 18.026 1.00 20.51 C +ATOM 440 O THR A 26 41.597 21.585 18.231 1.00 25.42 O +ATOM 441 CB THR A 26 39.740 20.712 15.681 1.00 24.86 C +ATOM 442 OG1 THR A 26 38.699 21.161 14.837 1.00 19.65 O +ATOM 443 CG2 THR A 26 39.795 19.186 15.501 1.00 13.83 C +ATOM 444 H THR A 26 40.365 23.115 16.990 1.00 15.96 H +ATOM 445 HA THR A 26 38.556 20.842 17.530 1.00 21.07 H +ATOM 446 HB THR A 26 40.670 21.137 15.299 1.00 24.86 H +ATOM 447 HG1 THR A 26 38.747 22.119 14.767 1.00 19.65 H +ATOM 448 HG21 THR A 26 39.968 18.930 14.456 1.00 13.83 H +ATOM 449 HG22 THR A 26 40.589 18.717 16.078 1.00 13.83 H +ATOM 450 HG23 THR A 26 38.854 18.725 15.789 1.00 13.83 H +ATOM 451 N ILE A 27 40.603 19.584 18.556 1.00 18.89 N +ATOM 452 CA ILE A 27 41.679 18.993 19.348 1.00 21.14 C +ATOM 453 C ILE A 27 41.614 17.461 19.227 1.00 18.55 C +ATOM 454 O ILE A 27 40.615 16.922 18.752 1.00 16.35 O +ATOM 455 CB ILE A 27 41.590 19.443 20.835 1.00 24.61 C +ATOM 456 CG1 ILE A 27 42.912 19.213 21.606 1.00 25.32 C +ATOM 457 CG2 ILE A 27 40.378 18.852 21.580 1.00 23.83 C +ATOM 458 CD1 ILE A 27 43.053 20.066 22.869 1.00 23.15 C +ATOM 459 H ILE A 27 39.807 18.987 18.372 1.00 18.89 H +ATOM 460 HA ILE A 27 42.638 19.310 18.936 1.00 21.14 H +ATOM 461 HB ILE A 27 41.433 20.522 20.813 1.00 24.61 H +ATOM 462 HG11 ILE A 27 43.760 19.439 20.958 1.00 25.32 H +ATOM 463 HG12 ILE A 27 43.018 18.164 21.876 1.00 25.32 H +ATOM 464 HG21 ILE A 27 40.216 19.392 22.506 1.00 23.83 H +ATOM 465 HG22 ILE A 27 39.464 18.946 20.994 1.00 23.83 H +ATOM 466 HG23 ILE A 27 40.512 17.797 21.823 1.00 23.83 H +ATOM 467 HD11 ILE A 27 44.094 20.137 23.180 1.00 23.15 H +ATOM 468 HD12 ILE A 27 42.694 21.078 22.704 1.00 23.15 H +ATOM 469 HD13 ILE A 27 42.494 19.635 23.697 1.00 23.15 H +ATOM 470 N GLY A 28 42.697 16.787 19.638 1.00 13.69 N +ATOM 471 CA GLY A 28 42.838 15.337 19.611 1.00 18.65 C +ATOM 472 C GLY A 28 42.871 14.841 18.162 1.00 32.78 C +ATOM 473 O GLY A 28 43.583 15.399 17.324 1.00 17.03 O +ATOM 474 H GLY A 28 43.502 17.304 19.969 1.00 13.69 H +ATOM 475 HA1 GLY A 28 42.028 14.871 20.175 1.00 18.65 H +ATOM 476 HA2 GLY A 28 43.774 15.067 20.100 1.00 18.65 H +ATOM 477 N ILE A 29 42.098 13.779 17.899 1.00 19.09 N +ATOM 478 CA ILE A 29 41.985 13.121 16.600 1.00 20.08 C +ATOM 479 C ILE A 29 40.654 13.571 15.962 1.00 18.24 C +ATOM 480 O ILE A 29 39.678 12.823 15.942 1.00 16.35 O +ATOM 481 CB ILE A 29 42.060 11.567 16.754 1.00 24.69 C +ATOM 482 CG1 ILE A 29 43.355 11.134 17.489 1.00 26.50 C +ATOM 483 CG2 ILE A 29 41.948 10.798 15.416 1.00 21.90 C +ATOM 484 CD1 ILE A 29 43.283 9.759 18.163 1.00 20.13 C +ATOM 485 H ILE A 29 41.535 13.381 18.637 1.00 19.09 H +ATOM 486 HA ILE A 29 42.793 13.436 15.938 1.00 20.08 H +ATOM 487 HB ILE A 29 41.219 11.257 17.376 1.00 24.69 H +ATOM 488 HG11 ILE A 29 43.604 11.839 18.277 1.00 26.50 H +ATOM 489 HG12 ILE A 29 44.202 11.156 16.804 1.00 26.50 H +ATOM 490 HG21 ILE A 29 42.018 9.723 15.572 1.00 21.90 H +ATOM 491 HG22 ILE A 29 41.007 10.971 14.896 1.00 21.90 H +ATOM 492 HG23 ILE A 29 42.752 11.074 14.736 1.00 21.90 H +ATOM 493 HD11 ILE A 29 44.186 9.568 18.743 1.00 20.13 H +ATOM 494 HD12 ILE A 29 42.439 9.697 18.849 1.00 20.13 H +ATOM 495 HD13 ILE A 29 43.191 8.958 17.430 1.00 20.13 H +ATOM 496 N GLY A 30 40.641 14.827 15.484 1.00 14.79 N +ATOM 497 CA GLY A 30 39.533 15.401 14.720 1.00 12.92 C +ATOM 498 C GLY A 30 38.284 15.747 15.546 1.00 15.37 C +ATOM 499 O GLY A 30 37.221 15.906 14.946 1.00 20.15 O +ATOM 500 H GLY A 30 41.474 15.389 15.570 1.00 14.79 H +ATOM 501 HA1 GLY A 30 39.238 14.698 13.944 1.00 12.92 H +ATOM 502 HA2 GLY A 30 39.884 16.301 14.214 1.00 12.92 H +ATOM 503 N HIP A 31 38.378 15.861 16.885 1.00 14.09 N +ATOM 504 CA HIP A 31 37.254 16.257 17.740 1.00 10.03 C +ATOM 505 C HIP A 31 37.003 17.771 17.635 1.00 17.19 C +ATOM 506 O HIP A 31 37.724 18.543 18.269 1.00 17.35 O +ATOM 507 CB HIP A 31 37.500 15.829 19.206 1.00 9.72 C +ATOM 508 CG HIP A 31 36.358 16.170 20.136 1.00 16.25 C +ATOM 509 ND1 HIP A 31 35.183 15.442 20.154 1.00 22.15 N1+ +ATOM 510 CD2 HIP A 31 36.174 17.243 20.989 1.00 23.02 C +ATOM 511 CE1 HIP A 31 34.352 16.046 20.997 1.00 18.36 C +ATOM 512 NE2 HIP A 31 34.900 17.137 21.525 1.00 20.39 N +ATOM 513 H HIP A 31 39.270 15.729 17.341 1.00 14.09 H +ATOM 514 HA HIP A 31 36.360 15.733 17.398 1.00 10.03 H +ATOM 515 HB1 HIP A 31 38.395 16.294 19.613 1.00 9.72 H +ATOM 516 HB2 HIP A 31 37.672 14.753 19.254 1.00 9.72 H +ATOM 517 HD1 HIP A 31 34.993 14.597 19.617 1.00 22.15 H +ATOM 518 HD2 HIP A 31 36.822 18.067 21.239 1.00 23.02 H +ATOM 519 HE1 HIP A 31 33.352 15.698 21.213 1.00 18.36 H +ATOM 520 HE2 HIP A 31 34.465 17.775 22.175 1.00 20.39 H +ATOM 521 N LEU A 32 35.974 18.156 16.860 1.00 19.89 N +ATOM 522 CA LEU A 32 35.485 19.531 16.749 1.00 22.81 C +ATOM 523 C LEU A 32 34.935 20.017 18.102 1.00 21.28 C +ATOM 524 O LEU A 32 34.076 19.351 18.680 1.00 18.93 O +ATOM 525 CB LEU A 32 34.416 19.596 15.629 1.00 28.12 C +ATOM 526 CG LEU A 32 33.773 20.985 15.383 1.00 40.81 C +ATOM 527 CD1 LEU A 32 34.808 22.047 14.964 1.00 27.79 C +ATOM 528 CD2 LEU A 32 32.602 20.892 14.381 1.00 41.16 C +ATOM 529 H LEU A 32 35.453 17.457 16.349 1.00 19.89 H +ATOM 530 HA LEU A 32 36.333 20.156 16.464 1.00 22.81 H +ATOM 531 HB1 LEU A 32 33.625 18.883 15.868 1.00 28.12 H +ATOM 532 HB2 LEU A 32 34.859 19.245 14.695 1.00 28.12 H +ATOM 533 HG LEU A 32 33.329 21.322 16.320 1.00 40.81 H +ATOM 534 HD11 LEU A 32 34.490 22.605 14.085 1.00 27.79 H +ATOM 535 HD12 LEU A 32 34.961 22.772 15.762 1.00 27.79 H +ATOM 536 HD13 LEU A 32 35.779 21.612 14.726 1.00 27.79 H +ATOM 537 HD21 LEU A 32 31.714 21.384 14.779 1.00 41.16 H +ATOM 538 HD22 LEU A 32 32.828 21.357 13.421 1.00 41.16 H +ATOM 539 HD23 LEU A 32 32.328 19.858 14.169 1.00 41.16 H +ATOM 540 N LEU A 33 35.449 21.163 18.573 1.00 21.56 N +ATOM 541 CA LEU A 33 35.037 21.787 19.829 1.00 19.83 C +ATOM 542 C LEU A 33 33.885 22.770 19.604 1.00 29.31 C +ATOM 543 O LEU A 33 32.898 22.708 20.335 1.00 22.70 O +ATOM 544 CB LEU A 33 36.236 22.505 20.488 1.00 22.07 C +ATOM 545 CG LEU A 33 37.369 21.567 20.954 1.00 26.04 C +ATOM 546 CD1 LEU A 33 38.667 22.344 21.243 1.00 19.93 C +ATOM 547 CD2 LEU A 33 36.946 20.734 22.175 1.00 13.61 C +ATOM 548 H LEU A 33 36.153 21.657 18.038 1.00 21.56 H +ATOM 549 HA LEU A 33 34.661 21.023 20.510 1.00 19.83 H +ATOM 550 HB1 LEU A 33 35.895 23.088 21.346 1.00 22.07 H +ATOM 551 HB2 LEU A 33 36.640 23.235 19.786 1.00 22.07 H +ATOM 552 HG LEU A 33 37.593 20.870 20.145 1.00 26.04 H +ATOM 553 HD11 LEU A 33 39.106 22.066 22.201 1.00 19.93 H +ATOM 554 HD12 LEU A 33 39.416 22.142 20.478 1.00 19.93 H +ATOM 555 HD13 LEU A 33 38.506 23.422 21.264 1.00 19.93 H +ATOM 556 HD21 LEU A 33 37.643 19.915 22.340 1.00 13.61 H +ATOM 557 HD22 LEU A 33 36.929 21.347 23.074 1.00 13.61 H +ATOM 558 HD23 LEU A 33 35.957 20.293 22.072 1.00 13.61 H +ATOM 559 N THR A 34 34.031 23.653 18.604 1.00 17.91 N +ATOM 560 CA THR A 34 33.067 24.709 18.317 1.00 36.94 C +ATOM 561 C THR A 34 33.380 25.362 16.961 1.00 38.95 C +ATOM 562 O THR A 34 34.547 25.450 16.574 1.00 26.47 O +ATOM 563 CB THR A 34 33.064 25.805 19.429 1.00 38.53 C +ATOM 564 OG1 THR A 34 32.018 26.734 19.222 1.00 32.13 O +ATOM 565 CG2 THR A 34 34.375 26.606 19.560 1.00 25.22 C +ATOM 566 H THR A 34 34.862 23.642 18.029 1.00 17.91 H +ATOM 567 HA THR A 34 32.077 24.252 18.254 1.00 36.94 H +ATOM 568 HB THR A 34 32.865 25.337 20.390 1.00 38.53 H +ATOM 569 HG1 THR A 34 31.183 26.294 19.406 1.00 32.13 H +ATOM 570 HG21 THR A 34 34.330 27.284 20.413 1.00 25.22 H +ATOM 571 HG22 THR A 34 35.224 25.941 19.714 1.00 25.22 H +ATOM 572 HG23 THR A 34 34.585 27.214 18.680 1.00 25.22 H +ATOM 573 N LYS A 35 32.321 25.853 16.299 1.00 21.03 N +ATOM 574 CA LYS A 35 32.410 26.671 15.089 1.00 42.71 C +ATOM 575 C LYS A 35 32.503 28.182 15.395 1.00 49.58 C +ATOM 576 O LYS A 35 32.631 28.968 14.457 1.00 44.84 O +ATOM 577 CB LYS A 35 31.231 26.326 14.155 1.00 27.30 C +ATOM 578 CG LYS A 35 31.262 24.854 13.706 1.00 38.85 C +ATOM 579 CD LYS A 35 30.269 24.535 12.582 1.00 33.63 C +ATOM 580 CE LYS A 35 30.365 23.064 12.147 1.00 44.83 C +ATOM 581 NZ LYS A 35 29.520 22.782 10.974 1.00 99.38 N1+ +ATOM 582 H LYS A 35 31.397 25.739 16.687 1.00 21.03 H +ATOM 583 HA LYS A 35 33.330 26.415 14.565 1.00 42.71 H +ATOM 584 HB1 LYS A 35 31.280 26.961 13.269 1.00 27.30 H +ATOM 585 HB2 LYS A 35 30.280 26.549 14.640 1.00 27.30 H +ATOM 586 HG1 LYS A 35 31.056 24.205 14.558 1.00 38.85 H +ATOM 587 HG2 LYS A 35 32.269 24.601 13.374 1.00 38.85 H +ATOM 588 HD1 LYS A 35 30.466 25.192 11.734 1.00 33.63 H +ATOM 589 HD2 LYS A 35 29.256 24.760 12.920 1.00 33.63 H +ATOM 590 HE1 LYS A 35 30.073 22.405 12.965 1.00 44.83 H +ATOM 591 HE2 LYS A 35 31.395 22.817 11.887 1.00 44.83 H +ATOM 592 HZ1 LYS A 35 29.811 23.366 10.203 1.00 99.38 H +ATOM 593 HZ2 LYS A 35 29.615 21.810 10.715 1.00 99.38 H +ATOM 594 HZ3 LYS A 35 28.555 22.978 11.198 1.00 99.38 H +ATOM 595 N SER A 36 32.468 28.557 16.688 1.00 47.90 N +ATOM 596 CA SER A 36 32.673 29.914 17.200 1.00 50.36 C +ATOM 597 C SER A 36 34.117 30.404 16.927 1.00 48.50 C +ATOM 598 O SER A 36 35.053 29.671 17.252 1.00 29.10 O +ATOM 599 CB SER A 36 32.404 29.890 18.720 1.00 46.16 C +ATOM 600 OG SER A 36 32.573 31.166 19.307 1.00 86.49 O +ATOM 601 H SER A 36 32.367 27.842 17.396 1.00 47.90 H +ATOM 602 HA SER A 36 31.914 30.544 16.743 1.00 50.36 H +ATOM 603 HB1 SER A 36 33.081 29.201 19.225 1.00 46.16 H +ATOM 604 HB2 SER A 36 31.388 29.548 18.922 1.00 46.16 H +ATOM 605 HG SER A 36 32.301 31.112 20.227 1.00 86.49 H +ATOM 606 N PRO A 37 34.284 31.638 16.389 1.00 52.43 N +ATOM 607 CA PRO A 37 35.599 32.312 16.297 1.00 37.83 C +ATOM 608 C PRO A 37 36.364 32.559 17.616 1.00 37.68 C +ATOM 609 O PRO A 37 37.555 32.866 17.545 1.00 68.51 O +ATOM 610 CB PRO A 37 35.283 33.656 15.616 1.00 45.72 C +ATOM 611 CG PRO A 37 33.986 33.421 14.867 1.00 54.11 C +ATOM 612 CD PRO A 37 33.238 32.456 15.774 1.00 29.50 C +ATOM 613 HA PRO A 37 36.224 31.709 15.636 1.00 37.83 H +ATOM 614 HB1 PRO A 37 36.085 33.991 14.957 1.00 45.72 H +ATOM 615 HB2 PRO A 37 35.122 34.439 16.359 1.00 45.72 H +ATOM 616 HG1 PRO A 37 34.204 32.929 13.918 1.00 54.11 H +ATOM 617 HG2 PRO A 37 33.434 34.336 14.654 1.00 54.11 H +ATOM 618 HD1 PRO A 37 32.699 32.991 16.557 1.00 29.50 H +ATOM 619 HD2 PRO A 37 32.525 31.881 15.182 1.00 29.50 H +ATOM 620 N SER A 38 35.696 32.433 18.776 1.00 50.22 N +ATOM 621 CA SER A 38 36.298 32.621 20.095 1.00 33.09 C +ATOM 622 C SER A 38 37.064 31.366 20.546 1.00 31.69 C +ATOM 623 O SER A 38 36.477 30.286 20.622 1.00 33.48 O +ATOM 624 CB SER A 38 35.193 33.014 21.096 1.00 36.81 C +ATOM 625 OG SER A 38 35.707 33.223 22.398 1.00 38.78 O +ATOM 626 H SER A 38 34.721 32.165 18.766 1.00 50.22 H +ATOM 627 HA SER A 38 36.998 33.458 20.038 1.00 33.09 H +ATOM 628 HB1 SER A 38 34.424 32.243 21.145 1.00 36.81 H +ATOM 629 HB2 SER A 38 34.699 33.930 20.771 1.00 36.81 H +ATOM 630 HG SER A 38 34.992 33.543 22.956 1.00 38.78 H +ATOM 631 N LEU A 39 38.352 31.555 20.886 1.00 25.77 N +ATOM 632 CA LEU A 39 39.193 30.542 21.532 1.00 25.84 C +ATOM 633 C LEU A 39 38.758 30.262 22.985 1.00 37.88 C +ATOM 634 O LEU A 39 39.009 29.167 23.480 1.00 27.95 O +ATOM 635 CB LEU A 39 40.676 30.979 21.439 1.00 29.02 C +ATOM 636 CG LEU A 39 41.719 30.018 22.069 1.00 51.86 C +ATOM 637 CD1 LEU A 39 41.653 28.594 21.475 1.00 26.75 C +ATOM 638 CD2 LEU A 39 43.140 30.614 21.997 1.00 30.96 C +ATOM 639 H LEU A 39 38.763 32.471 20.781 1.00 25.77 H +ATOM 640 HA LEU A 39 39.068 29.616 20.971 1.00 25.84 H +ATOM 641 HB1 LEU A 39 40.778 31.958 21.909 1.00 29.02 H +ATOM 642 HB2 LEU A 39 40.933 31.127 20.389 1.00 29.02 H +ATOM 643 HG LEU A 39 41.500 29.933 23.133 1.00 51.86 H +ATOM 644 HD11 LEU A 39 42.635 28.181 21.247 1.00 26.75 H +ATOM 645 HD12 LEU A 39 41.178 27.908 22.178 1.00 26.75 H +ATOM 646 HD13 LEU A 39 41.073 28.560 20.553 1.00 26.75 H +ATOM 647 HD21 LEU A 39 43.612 30.612 22.980 1.00 30.96 H +ATOM 648 HD22 LEU A 39 43.794 30.063 21.321 1.00 30.96 H +ATOM 649 HD23 LEU A 39 43.131 31.648 21.648 1.00 30.96 H +ATOM 650 N ASN A 40 38.093 31.234 23.633 1.00 32.37 N +ATOM 651 CA ASN A 40 37.542 31.097 24.984 1.00 34.00 C +ATOM 652 C ASN A 40 36.286 30.215 25.001 1.00 20.82 C +ATOM 653 O ASN A 40 36.119 29.455 25.953 1.00 25.78 O +ATOM 654 CB ASN A 40 37.253 32.486 25.589 1.00 58.62 C +ATOM 655 CG ASN A 40 38.514 33.350 25.688 1.00 97.93 C +ATOM 656 OD1 ASN A 40 39.433 33.025 26.435 1.00 63.93 O +ATOM 657 ND2 ASN A 40 38.564 34.446 24.929 1.00100.00 N +ATOM 658 H ASN A 40 37.905 32.106 23.160 1.00 32.37 H +ATOM 659 HA ASN A 40 38.295 30.607 25.606 1.00 34.00 H +ATOM 660 HB1 ASN A 40 36.851 32.374 26.597 1.00 58.62 H +ATOM 661 HB2 ASN A 40 36.488 33.007 25.013 1.00 58.62 H +ATOM 662 HD22 ASN A 40 39.376 35.044 24.964 1.00100.00 H +ATOM 663 HD21 ASN A 40 37.791 34.693 24.328 1.00100.00 H +ATOM 664 N ALA A 41 35.467 30.275 23.933 1.00 22.83 N +ATOM 665 CA ALA A 41 34.365 29.339 23.703 1.00 28.43 C +ATOM 666 C ALA A 41 34.872 27.910 23.446 1.00 89.67 C +ATOM 667 O ALA A 41 34.278 26.971 23.967 1.00 26.13 O +ATOM 668 CB ALA A 41 33.488 29.827 22.541 1.00 20.01 C +ATOM 669 H ALA A 41 35.670 30.923 23.185 1.00 22.83 H +ATOM 670 HA ALA A 41 33.747 29.319 24.603 1.00 28.43 H +ATOM 671 HB1 ALA A 41 32.632 29.167 22.390 1.00 20.01 H +ATOM 672 HB2 ALA A 41 33.098 30.826 22.736 1.00 20.01 H +ATOM 673 HB3 ALA A 41 34.043 29.860 21.604 1.00 20.01 H +ATOM 674 N ALA A 42 35.988 27.779 22.705 1.00 21.80 N +ATOM 675 CA ALA A 42 36.657 26.509 22.425 1.00 25.69 C +ATOM 676 C ALA A 42 37.295 25.856 23.661 1.00 21.72 C +ATOM 677 O ALA A 42 37.175 24.641 23.810 1.00 26.66 O +ATOM 678 CB ALA A 42 37.709 26.723 21.334 1.00 26.28 C +ATOM 679 H ALA A 42 36.418 28.605 22.312 1.00 21.80 H +ATOM 680 HA ALA A 42 35.905 25.818 22.038 1.00 25.69 H +ATOM 681 HB1 ALA A 42 38.139 25.771 21.026 1.00 26.28 H +ATOM 682 HB2 ALA A 42 37.262 27.191 20.459 1.00 26.28 H +ATOM 683 HB3 ALA A 42 38.528 27.357 21.668 1.00 26.28 H +ATOM 684 N LYS A 43 37.930 26.666 24.528 1.00 20.78 N +ATOM 685 CA LYS A 43 38.467 26.229 25.819 1.00 26.55 C +ATOM 686 C LYS A 43 37.370 25.803 26.806 1.00 18.43 C +ATOM 687 O LYS A 43 37.566 24.815 27.507 1.00 22.57 O +ATOM 688 CB LYS A 43 39.361 27.320 26.443 1.00 29.30 C +ATOM 689 CG LYS A 43 40.782 27.382 25.858 1.00 32.53 C +ATOM 690 CD LYS A 43 41.694 28.304 26.683 1.00 39.07 C +ATOM 691 CE LYS A 43 43.132 28.359 26.148 1.00 70.19 C +ATOM 692 NZ LYS A 43 44.019 29.107 27.057 1.00100.00 N1+ +ATOM 693 H LYS A 43 38.021 27.650 24.315 1.00 20.78 H +ATOM 694 HA LYS A 43 39.086 25.350 25.631 1.00 26.55 H +ATOM 695 HB1 LYS A 43 39.475 27.102 27.507 1.00 29.30 H +ATOM 696 HB2 LYS A 43 38.875 28.295 26.392 1.00 29.30 H +ATOM 697 HG1 LYS A 43 40.747 27.718 24.822 1.00 32.53 H +ATOM 698 HG2 LYS A 43 41.212 26.380 25.842 1.00 32.53 H +ATOM 699 HD1 LYS A 43 41.700 27.959 27.718 1.00 39.07 H +ATOM 700 HD2 LYS A 43 41.267 29.308 26.697 1.00 39.07 H +ATOM 701 HE1 LYS A 43 43.151 28.825 25.162 1.00 70.19 H +ATOM 702 HE2 LYS A 43 43.532 27.352 26.034 1.00 70.19 H +ATOM 703 HZ1 LYS A 43 44.048 28.653 27.961 1.00100.00 H +ATOM 704 HZ2 LYS A 43 44.953 29.138 26.675 1.00100.00 H +ATOM 705 HZ3 LYS A 43 43.672 30.049 27.170 1.00100.00 H +ATOM 706 N SER A 44 36.237 26.526 26.824 1.00 25.21 N +ATOM 707 CA SER A 44 35.079 26.219 27.667 1.00 40.39 C +ATOM 708 C SER A 44 34.390 24.899 27.262 1.00 25.10 C +ATOM 709 O SER A 44 34.020 24.123 28.143 1.00 25.06 O +ATOM 710 CB SER A 44 34.118 27.426 27.655 1.00 24.69 C +ATOM 711 OG SER A 44 33.065 27.269 28.584 1.00 55.07 O +ATOM 712 H SER A 44 36.154 27.340 26.230 1.00 25.21 H +ATOM 713 HA SER A 44 35.448 26.097 28.688 1.00 40.39 H +ATOM 714 HB1 SER A 44 33.699 27.583 26.660 1.00 24.69 H +ATOM 715 HB2 SER A 44 34.655 28.337 27.920 1.00 24.69 H +ATOM 716 HG SER A 44 32.494 26.558 28.285 1.00 55.07 H +ATOM 717 N GLU A 45 34.290 24.647 25.943 1.00 20.29 N +ATOM 718 CA GLU A 45 33.832 23.383 25.359 1.00 20.75 C +ATOM 719 C GLU A 45 34.778 22.205 25.635 1.00 21.77 C +ATOM 720 O GLU A 45 34.290 21.097 25.855 1.00 25.55 O +ATOM 721 CB GLU A 45 33.609 23.558 23.840 1.00 17.93 C +ATOM 722 CG GLU A 45 32.355 24.390 23.489 1.00 20.42 C +ATOM 723 CD GLU A 45 31.021 23.698 23.796 1.00 25.25 C +ATOM 724 OE1 GLU A 45 30.908 22.481 23.526 1.00 33.86 O +ATOM 725 OE2 GLU A 45 30.121 24.398 24.309 1.00 34.26 O1- +ATOM 726 H GLU A 45 34.598 25.349 25.283 1.00 20.29 H +ATOM 727 HA GLU A 45 32.881 23.130 25.829 1.00 20.75 H +ATOM 728 HB1 GLU A 45 33.575 22.591 23.335 1.00 17.93 H +ATOM 729 HB2 GLU A 45 34.474 24.064 23.410 1.00 17.93 H +ATOM 730 HG1 GLU A 45 32.364 24.619 22.426 1.00 20.42 H +ATOM 731 HG2 GLU A 45 32.385 25.349 24.004 1.00 20.42 H +ATOM 732 N LEU A 46 36.097 22.464 25.644 1.00 18.51 N +ATOM 733 CA LEU A 46 37.125 21.472 25.958 1.00 23.52 C +ATOM 734 C LEU A 46 37.086 21.037 27.429 1.00 27.76 C +ATOM 735 O LEU A 46 37.130 19.836 27.690 1.00 24.47 O +ATOM 736 CB LEU A 46 38.515 22.007 25.553 1.00 21.42 C +ATOM 737 CG LEU A 46 39.686 21.029 25.792 1.00 20.93 C +ATOM 738 CD1 LEU A 46 39.498 19.673 25.097 1.00 20.95 C +ATOM 739 CD2 LEU A 46 41.005 21.683 25.381 1.00 20.18 C +ATOM 740 H LEU A 46 36.424 23.398 25.437 1.00 18.51 H +ATOM 741 HA LEU A 46 36.906 20.589 25.356 1.00 23.52 H +ATOM 742 HB1 LEU A 46 38.714 22.928 26.100 1.00 21.42 H +ATOM 743 HB2 LEU A 46 38.500 22.291 24.502 1.00 21.42 H +ATOM 744 HG LEU A 46 39.763 20.838 26.862 1.00 20.93 H +ATOM 745 HD11 LEU A 46 40.436 19.286 24.704 1.00 20.95 H +ATOM 746 HD12 LEU A 46 39.130 18.930 25.797 1.00 20.95 H +ATOM 747 HD13 LEU A 46 38.784 19.726 24.280 1.00 20.95 H +ATOM 748 HD21 LEU A 46 41.860 21.170 25.822 1.00 20.18 H +ATOM 749 HD22 LEU A 46 41.125 21.687 24.299 1.00 20.18 H +ATOM 750 HD23 LEU A 46 41.027 22.714 25.723 1.00 20.18 H +ATOM 751 N ASP A 47 36.974 22.007 28.351 1.00 29.27 N +ATOM 752 CA ASP A 47 36.860 21.764 29.793 1.00 22.28 C +ATOM 753 C ASP A 47 35.593 20.977 30.164 1.00 24.61 C +ATOM 754 O ASP A 47 35.657 20.127 31.050 1.00 24.60 O +ATOM 755 CB ASP A 47 36.947 23.054 30.650 1.00 27.92 C +ATOM 756 CG ASP A 47 38.226 23.901 30.509 1.00 28.35 C +ATOM 757 OD1 ASP A 47 39.249 23.387 30.001 1.00 29.37 O +ATOM 758 OD2 ASP A 47 38.200 25.040 31.023 1.00 31.50 O1- +ATOM 759 H ASP A 47 36.973 22.977 28.062 1.00 29.27 H +ATOM 760 HA ASP A 47 37.702 21.122 30.048 1.00 22.28 H +ATOM 761 HB1 ASP A 47 36.843 22.800 31.706 1.00 27.92 H +ATOM 762 HB2 ASP A 47 36.104 23.700 30.400 1.00 27.92 H +ATOM 763 N LYS A 48 34.488 21.246 29.448 1.00 15.93 N +ATOM 764 CA LYS A 48 33.221 20.526 29.557 1.00 22.70 C +ATOM 765 C LYS A 48 33.309 19.074 29.048 1.00 14.56 C +ATOM 766 O LYS A 48 32.729 18.189 29.675 1.00 19.71 O +ATOM 767 CB LYS A 48 32.131 21.350 28.839 1.00 12.69 C +ATOM 768 CG LYS A 48 30.721 20.727 28.860 1.00 24.55 C +ATOM 769 CD LYS A 48 29.605 21.716 28.470 1.00 24.51 C +ATOM 770 CE LYS A 48 29.677 22.267 27.035 1.00 15.73 C +ATOM 771 NZ LYS A 48 29.394 21.237 26.020 1.00 18.48 N1+ +ATOM 772 H LYS A 48 34.524 21.976 28.750 1.00 15.93 H +ATOM 773 HA LYS A 48 32.962 20.486 30.617 1.00 22.70 H +ATOM 774 HB1 LYS A 48 32.428 21.530 27.806 1.00 12.69 H +ATOM 775 HB2 LYS A 48 32.084 22.332 29.313 1.00 12.69 H +ATOM 776 HG1 LYS A 48 30.514 20.353 29.864 1.00 24.55 H +ATOM 777 HG2 LYS A 48 30.688 19.854 28.207 1.00 24.55 H +ATOM 778 HD1 LYS A 48 29.629 22.557 29.164 1.00 24.51 H +ATOM 779 HD2 LYS A 48 28.635 21.242 28.635 1.00 24.51 H +ATOM 780 HE1 LYS A 48 30.652 22.712 26.837 1.00 15.73 H +ATOM 781 HE2 LYS A 48 28.944 23.065 26.910 1.00 15.73 H +ATOM 782 HZ1 LYS A 48 28.455 20.885 26.135 1.00 18.48 H +ATOM 783 HZ2 LYS A 48 29.496 21.652 25.101 1.00 18.48 H +ATOM 784 HZ3 LYS A 48 30.058 20.482 26.111 1.00 18.48 H +ATOM 785 N ALA A 49 34.038 18.857 27.939 1.00 27.07 N +ATOM 786 CA ALA A 49 34.215 17.549 27.307 1.00 31.80 C +ATOM 787 C ALA A 49 35.120 16.587 28.098 1.00 20.96 C +ATOM 788 O ALA A 49 34.852 15.386 28.087 1.00 21.01 O +ATOM 789 CB ALA A 49 34.749 17.749 25.881 1.00 19.52 C +ATOM 790 H ALA A 49 34.483 19.638 27.477 1.00 27.07 H +ATOM 791 HA ALA A 49 33.230 17.084 27.229 1.00 31.80 H +ATOM 792 HB1 ALA A 49 34.821 16.797 25.356 1.00 19.52 H +ATOM 793 HB2 ALA A 49 34.086 18.388 25.299 1.00 19.52 H +ATOM 794 HB3 ALA A 49 35.739 18.208 25.880 1.00 19.52 H +ATOM 795 N ILE A 50 36.162 17.121 28.759 1.00 21.91 N +ATOM 796 CA ILE A 50 37.158 16.339 29.503 1.00 19.70 C +ATOM 797 C ILE A 50 36.822 16.242 31.008 1.00 19.90 C +ATOM 798 O ILE A 50 37.191 15.246 31.631 1.00 26.50 O +ATOM 799 CB ILE A 50 38.585 16.942 29.323 1.00 35.09 C +ATOM 800 CG1 ILE A 50 38.988 17.004 27.832 1.00 46.51 C +ATOM 801 CG2 ILE A 50 39.707 16.248 30.127 1.00 19.09 C +ATOM 802 CD1 ILE A 50 39.035 15.659 27.089 1.00 35.36 C +ATOM 803 H ILE A 50 36.327 18.117 28.701 1.00 21.91 H +ATOM 804 HA ILE A 50 37.174 15.317 29.122 1.00 19.70 H +ATOM 805 HB ILE A 50 38.547 17.975 29.674 1.00 35.09 H +ATOM 806 HG11 ILE A 50 39.948 17.510 27.737 1.00 46.51 H +ATOM 807 HG12 ILE A 50 38.276 17.632 27.305 1.00 46.51 H +ATOM 808 HG21 ILE A 50 40.669 16.728 29.943 1.00 19.09 H +ATOM 809 HG22 ILE A 50 39.541 16.281 31.200 1.00 19.09 H +ATOM 810 HG23 ILE A 50 39.806 15.197 29.861 1.00 19.09 H +ATOM 811 HD11 ILE A 50 39.859 15.643 26.376 1.00 35.36 H +ATOM 812 HD12 ILE A 50 39.168 14.808 27.755 1.00 35.36 H +ATOM 813 HD13 ILE A 50 38.113 15.494 26.531 1.00 35.36 H +ATOM 814 N GLY A 51 36.099 17.233 31.556 1.00 20.52 N +ATOM 815 CA GLY A 51 35.657 17.242 32.952 1.00 21.28 C +ATOM 816 C GLY A 51 36.712 17.837 33.900 1.00 33.03 C +ATOM 817 O GLY A 51 36.738 17.462 35.071 1.00 32.95 O +ATOM 818 H GLY A 51 35.820 18.022 30.987 1.00 20.52 H +ATOM 819 HA1 GLY A 51 35.385 16.238 33.281 1.00 21.28 H +ATOM 820 HA2 GLY A 51 34.754 17.848 33.019 1.00 21.28 H +ATOM 821 N ARG A 52 37.572 18.749 33.413 1.00 33.13 N +ATOM 822 CA ARG A 52 38.584 19.464 34.202 1.00 25.82 C +ATOM 823 C ARG A 52 38.989 20.759 33.481 1.00 51.55 C +ATOM 824 O ARG A 52 38.743 20.879 32.283 1.00 31.97 O +ATOM 825 CB ARG A 52 39.810 18.546 34.457 1.00 28.82 C +ATOM 826 CG ARG A 52 40.723 18.330 33.234 1.00 26.94 C +ATOM 827 CD ARG A 52 41.834 17.300 33.476 1.00 29.29 C +ATOM 828 NE ARG A 52 42.762 17.237 32.336 1.00 32.97 N +ATOM 829 CZ ARG A 52 43.779 18.067 32.044 1.00 29.41 C +ATOM 830 NH1 ARG A 52 44.130 19.079 32.848 1.00 38.68 N +ATOM 831 NH2 ARG A 52 44.459 17.872 30.908 1.00 31.58 N1+ +ATOM 832 H ARG A 52 37.495 19.035 32.446 1.00 33.13 H +ATOM 833 HA ARG A 52 38.137 19.740 35.159 1.00 25.82 H +ATOM 834 HB1 ARG A 52 39.483 17.584 34.853 1.00 28.82 H +ATOM 835 HB2 ARG A 52 40.415 18.993 35.247 1.00 28.82 H +ATOM 836 HG1 ARG A 52 41.141 19.258 32.842 1.00 26.94 H +ATOM 837 HG2 ARG A 52 40.072 17.954 32.449 1.00 26.94 H +ATOM 838 HD1 ARG A 52 41.376 16.311 33.495 1.00 29.29 H +ATOM 839 HD2 ARG A 52 42.329 17.425 34.439 1.00 29.29 H +ATOM 840 HE ARG A 52 42.601 16.456 31.707 1.00 32.97 H +ATOM 841 HH12 ARG A 52 44.897 19.689 32.606 1.00 38.68 H +ATOM 842 HH11 ARG A 52 43.606 19.256 33.693 1.00 38.68 H +ATOM 843 HH22 ARG A 52 45.202 18.497 30.629 1.00 31.58 H +ATOM 844 HH21 ARG A 52 44.205 17.101 30.300 1.00 31.58 H +ATOM 845 N ASN A 53 39.682 21.664 34.195 1.00 31.25 N +ATOM 846 CA ASN A 53 40.415 22.785 33.589 1.00 37.47 C +ATOM 847 C ASN A 53 41.677 22.263 32.889 1.00 22.22 C +ATOM 848 O ASN A 53 42.618 21.836 33.557 1.00 35.57 O +ATOM 849 CB ASN A 53 40.760 23.842 34.662 1.00 41.62 C +ATOM 850 CG ASN A 53 39.688 24.928 34.760 1.00100.00 C +ATOM 851 OD1 ASN A 53 38.620 24.712 35.323 1.00100.00 O +ATOM 852 ND2 ASN A 53 39.971 26.105 34.197 1.00 48.69 N +ATOM 853 H ASN A 53 39.843 21.510 35.179 1.00 31.25 H +ATOM 854 HA ASN A 53 39.724 23.225 32.869 1.00 37.47 H +ATOM 855 HB1 ASN A 53 41.691 24.349 34.398 1.00 41.62 H +ATOM 856 HB2 ASN A 53 40.942 23.386 35.637 1.00 41.62 H +ATOM 857 HD22 ASN A 53 39.286 26.846 34.216 1.00 48.69 H +ATOM 858 HD21 ASN A 53 40.851 26.256 33.726 1.00 48.69 H +ATOM 859 N THR A 54 41.644 22.313 31.550 1.00 30.66 N +ATOM 860 CA THR A 54 42.692 21.822 30.657 1.00 25.09 C +ATOM 861 C THR A 54 43.664 22.931 30.202 1.00 42.51 C +ATOM 862 O THR A 54 44.802 22.608 29.861 1.00 44.03 O +ATOM 863 CB THR A 54 42.070 21.184 29.383 1.00 36.19 C +ATOM 864 OG1 THR A 54 41.476 22.140 28.523 1.00 31.34 O +ATOM 865 CG2 THR A 54 41.062 20.063 29.676 1.00 30.92 C +ATOM 866 H THR A 54 40.811 22.669 31.094 1.00 30.66 H +ATOM 867 HA THR A 54 43.279 21.058 31.163 1.00 25.09 H +ATOM 868 HB THR A 54 42.869 20.733 28.801 1.00 36.19 H +ATOM 869 HG1 THR A 54 40.666 22.466 28.936 1.00 31.34 H +ATOM 870 HG21 THR A 54 40.735 19.584 28.753 1.00 30.92 H +ATOM 871 HG22 THR A 54 41.505 19.292 30.306 1.00 30.92 H +ATOM 872 HG23 THR A 54 40.171 20.437 30.177 1.00 30.92 H +ATOM 873 N ASN A 55 43.203 24.197 30.173 1.00 29.82 N +ATOM 874 CA ASN A 55 43.917 25.365 29.631 1.00 53.27 C +ATOM 875 C ASN A 55 44.269 25.219 28.127 1.00 44.53 C +ATOM 876 O ASN A 55 45.260 25.786 27.663 1.00 52.95 O +ATOM 877 CB ASN A 55 45.155 25.711 30.509 1.00 38.01 C +ATOM 878 CG ASN A 55 45.611 27.177 30.456 1.00 81.69 C +ATOM 879 OD1 ASN A 55 44.892 28.061 29.992 1.00 47.75 O +ATOM 880 ND2 ASN A 55 46.827 27.441 30.939 1.00 85.41 N +ATOM 881 H ASN A 55 42.255 24.369 30.478 1.00 29.82 H +ATOM 882 HA ASN A 55 43.219 26.203 29.641 1.00 53.27 H +ATOM 883 HB1 ASN A 55 45.991 25.046 30.283 1.00 38.01 H +ATOM 884 HB2 ASN A 55 44.901 25.530 31.555 1.00 38.01 H +ATOM 885 HD22 ASN A 55 47.178 28.387 30.939 1.00 85.41 H +ATOM 886 HD21 ASN A 55 47.400 26.701 31.318 1.00 85.41 H +ATOM 887 N GLY A 56 43.440 24.465 27.386 1.00 25.34 N +ATOM 888 CA GLY A 56 43.605 24.219 25.957 1.00 20.76 C +ATOM 889 C GLY A 56 44.426 22.956 25.650 1.00 20.63 C +ATOM 890 O GLY A 56 44.561 22.641 24.470 1.00 32.68 O +ATOM 891 H GLY A 56 42.657 24.010 27.836 1.00 25.34 H +ATOM 892 HA1 GLY A 56 44.078 25.070 25.467 1.00 20.76 H +ATOM 893 HA2 GLY A 56 42.623 24.133 25.503 1.00 20.76 H +ATOM 894 N VAL A 57 44.988 22.254 26.653 1.00 28.75 N +ATOM 895 CA VAL A 57 45.917 21.137 26.444 1.00 15.36 C +ATOM 896 C VAL A 57 45.410 19.863 27.140 1.00 20.87 C +ATOM 897 O VAL A 57 45.125 19.894 28.337 1.00 25.39 O +ATOM 898 CB VAL A 57 47.340 21.460 26.988 1.00 37.48 C +ATOM 899 CG1 VAL A 57 48.343 20.291 26.855 1.00 23.75 C +ATOM 900 CG2 VAL A 57 47.932 22.707 26.308 1.00 46.99 C +ATOM 901 H VAL A 57 44.830 22.527 27.614 1.00 28.75 H +ATOM 902 HA VAL A 57 46.012 20.925 25.381 1.00 15.36 H +ATOM 903 HB VAL A 57 47.258 21.693 28.051 1.00 37.48 H +ATOM 904 HG11 VAL A 57 49.345 20.597 27.156 1.00 23.75 H +ATOM 905 HG12 VAL A 57 48.077 19.442 27.484 1.00 23.75 H +ATOM 906 HG13 VAL A 57 48.403 19.937 25.825 1.00 23.75 H +ATOM 907 HG21 VAL A 57 48.936 22.919 26.674 1.00 46.99 H +ATOM 908 HG22 VAL A 57 47.994 22.571 25.227 1.00 46.99 H +ATOM 909 HG23 VAL A 57 47.328 23.591 26.508 1.00 46.99 H +ATOM 910 N ILE A 58 45.364 18.760 26.377 1.00 27.01 N +ATOM 911 CA ILE A 58 44.954 17.433 26.840 1.00 19.99 C +ATOM 912 C ILE A 58 46.090 16.408 26.666 1.00 32.03 C +ATOM 913 O ILE A 58 47.030 16.645 25.909 1.00 25.57 O +ATOM 914 CB ILE A 58 43.700 16.935 26.061 1.00 21.33 C +ATOM 915 CG1 ILE A 58 43.904 16.745 24.535 1.00 21.96 C +ATOM 916 CG2 ILE A 58 42.491 17.835 26.376 1.00 21.95 C +ATOM 917 CD1 ILE A 58 42.696 16.116 23.826 1.00 20.38 C +ATOM 918 H ILE A 58 45.662 18.813 25.411 1.00 27.01 H +ATOM 919 HA ILE A 58 44.713 17.465 27.903 1.00 19.99 H +ATOM 920 HB ILE A 58 43.445 15.953 26.458 1.00 21.33 H +ATOM 921 HG11 ILE A 58 44.765 16.109 24.335 1.00 21.96 H +ATOM 922 HG12 ILE A 58 44.132 17.704 24.074 1.00 21.96 H +ATOM 923 HG21 ILE A 58 41.568 17.425 25.969 1.00 21.95 H +ATOM 924 HG22 ILE A 58 42.351 17.934 27.453 1.00 21.95 H +ATOM 925 HG23 ILE A 58 42.619 18.836 25.968 1.00 21.95 H +ATOM 926 HD11 ILE A 58 42.970 15.760 22.833 1.00 20.38 H +ATOM 927 HD12 ILE A 58 42.301 15.269 24.388 1.00 20.38 H +ATOM 928 HD13 ILE A 58 41.890 16.839 23.699 1.00 20.38 H +ATOM 929 N THR A 59 45.965 15.274 27.371 1.00 19.66 N +ATOM 930 CA THR A 59 46.845 14.111 27.242 1.00 18.15 C +ATOM 931 C THR A 59 46.417 13.219 26.054 1.00 25.44 C +ATOM 932 O THR A 59 45.329 13.400 25.504 1.00 24.72 O +ATOM 933 CB THR A 59 46.827 13.255 28.542 1.00 41.91 C +ATOM 934 OG1 THR A 59 45.632 12.514 28.708 1.00 26.38 O +ATOM 935 CG2 THR A 59 47.098 14.069 29.817 1.00 32.89 C +ATOM 936 H THR A 59 45.161 15.158 27.976 1.00 19.66 H +ATOM 937 HA THR A 59 47.868 14.450 27.064 1.00 18.15 H +ATOM 938 HB THR A 59 47.627 12.516 28.466 1.00 41.91 H +ATOM 939 HG1 THR A 59 44.945 13.108 29.022 1.00 26.38 H +ATOM 940 HG21 THR A 59 47.173 13.416 30.687 1.00 32.89 H +ATOM 941 HG22 THR A 59 48.036 14.619 29.738 1.00 32.89 H +ATOM 942 HG23 THR A 59 46.306 14.791 30.019 1.00 32.89 H +ATOM 943 N LYS A 60 47.283 12.257 25.689 1.00 31.20 N +ATOM 944 CA LYS A 60 47.013 11.270 24.641 1.00 21.91 C +ATOM 945 C LYS A 60 45.868 10.300 24.984 1.00 22.33 C +ATOM 946 O LYS A 60 45.104 9.957 24.085 1.00 22.87 O +ATOM 947 CB LYS A 60 48.324 10.556 24.255 1.00 25.17 C +ATOM 948 CG LYS A 60 48.171 9.535 23.113 1.00 61.96 C +ATOM 949 CD LYS A 60 49.492 9.260 22.383 1.00 56.89 C +ATOM 950 CE LYS A 60 49.317 8.267 21.225 1.00100.00 C +ATOM 951 NZ LYS A 60 50.546 8.140 20.425 1.00 89.03 N1+ +ATOM 952 H LYS A 60 48.161 12.160 26.178 1.00 31.20 H +ATOM 953 HA LYS A 60 46.680 11.821 23.762 1.00 21.91 H +ATOM 954 HB1 LYS A 60 48.768 10.067 25.124 1.00 25.17 H +ATOM 955 HB2 LYS A 60 49.034 11.324 23.944 1.00 25.17 H +ATOM 956 HG1 LYS A 60 47.436 9.897 22.393 1.00 61.96 H +ATOM 957 HG2 LYS A 60 47.771 8.600 23.509 1.00 61.96 H +ATOM 958 HD1 LYS A 60 50.222 8.875 23.097 1.00 56.89 H +ATOM 959 HD2 LYS A 60 49.894 10.203 22.008 1.00 56.89 H +ATOM 960 HE1 LYS A 60 48.512 8.589 20.564 1.00100.00 H +ATOM 961 HE2 LYS A 60 49.042 7.285 21.612 1.00100.00 H +ATOM 962 HZ1 LYS A 60 51.293 7.803 21.015 1.00 89.03 H +ATOM 963 HZ2 LYS A 60 50.389 7.481 19.676 1.00 89.03 H +ATOM 964 HZ3 LYS A 60 50.797 9.040 20.042 1.00 89.03 H +ATOM 965 N ASP A 61 45.729 9.930 26.269 1.00 22.94 N +ATOM 966 CA ASP A 61 44.626 9.104 26.780 1.00 22.71 C +ATOM 967 C ASP A 61 43.265 9.816 26.681 1.00 19.66 C +ATOM 968 O ASP A 61 42.274 9.167 26.355 1.00 17.33 O +ATOM 969 CB ASP A 61 44.849 8.613 28.234 1.00 23.74 C +ATOM 970 CG ASP A 61 46.153 7.842 28.514 1.00 64.79 C +ATOM 971 OD1 ASP A 61 46.775 7.323 27.560 1.00 82.49 O +ATOM 972 OD2 ASP A 61 46.451 7.684 29.718 1.00100.00 O1- +ATOM 973 H ASP A 61 46.398 10.247 26.954 1.00 22.94 H +ATOM 974 HA ASP A 61 44.564 8.222 26.138 1.00 22.71 H +ATOM 975 HB1 ASP A 61 44.024 7.960 28.524 1.00 23.74 H +ATOM 976 HB2 ASP A 61 44.825 9.472 28.908 1.00 23.74 H +ATOM 977 N GLU A 62 43.253 11.137 26.928 1.00 22.30 N +ATOM 978 CA GLU A 62 42.085 12.007 26.778 1.00 14.66 C +ATOM 979 C GLU A 62 41.685 12.229 25.313 1.00 20.02 C +ATOM 980 O GLU A 62 40.491 12.219 25.020 1.00 22.69 O +ATOM 981 CB GLU A 62 42.353 13.343 27.488 1.00 14.95 C +ATOM 982 CG GLU A 62 42.334 13.196 29.023 1.00 16.28 C +ATOM 983 CD GLU A 62 42.810 14.421 29.814 1.00 25.29 C +ATOM 984 OE1 GLU A 62 43.401 15.350 29.220 1.00 24.53 O +ATOM 985 OE2 GLU A 62 42.584 14.400 31.041 1.00 25.80 O1- +ATOM 986 H GLU A 62 44.113 11.592 27.201 1.00 22.30 H +ATOM 987 HA GLU A 62 41.237 11.525 27.270 1.00 14.66 H +ATOM 988 HB1 GLU A 62 41.624 14.095 27.185 1.00 14.95 H +ATOM 989 HB2 GLU A 62 43.324 13.716 27.162 1.00 14.95 H +ATOM 990 HG1 GLU A 62 42.952 12.351 29.328 1.00 16.28 H +ATOM 991 HG2 GLU A 62 41.318 12.952 29.338 1.00 16.28 H +ATOM 992 N ALA A 63 42.680 12.375 24.421 1.00 19.88 N +ATOM 993 CA ALA A 63 42.491 12.469 22.972 1.00 20.78 C +ATOM 994 C ALA A 63 41.898 11.185 22.370 1.00 19.02 C +ATOM 995 O ALA A 63 41.009 11.272 21.524 1.00 20.98 O +ATOM 996 CB ALA A 63 43.832 12.809 22.305 1.00 19.53 C +ATOM 997 H ALA A 63 43.638 12.386 24.747 1.00 19.88 H +ATOM 998 HA ALA A 63 41.794 13.286 22.776 1.00 20.78 H +ATOM 999 HB1 ALA A 63 43.713 12.930 21.228 1.00 19.53 H +ATOM 1000 HB2 ALA A 63 44.247 13.736 22.699 1.00 19.53 H +ATOM 1001 HB3 ALA A 63 44.572 12.025 22.465 1.00 19.53 H +ATOM 1002 N GLU A 64 42.380 10.026 22.849 1.00 15.76 N +ATOM 1003 CA GLU A 64 41.897 8.701 22.473 1.00 11.48 C +ATOM 1004 C GLU A 64 40.522 8.357 23.065 1.00 14.74 C +ATOM 1005 O GLU A 64 39.772 7.649 22.397 1.00 17.41 O +ATOM 1006 CB GLU A 64 42.964 7.646 22.814 1.00 21.49 C +ATOM 1007 CG GLU A 64 44.170 7.731 21.849 1.00 27.26 C +ATOM 1008 CD GLU A 64 45.377 6.844 22.191 1.00 33.61 C +ATOM 1009 OE1 GLU A 64 45.381 6.194 23.259 1.00 89.79 O +ATOM 1010 OE2 GLU A 64 46.304 6.839 21.350 1.00 71.20 O1- +ATOM 1011 H GLU A 64 43.131 10.045 23.527 1.00 15.76 H +ATOM 1012 HA GLU A 64 41.776 8.694 21.389 1.00 11.48 H +ATOM 1013 HB1 GLU A 64 42.536 6.643 22.778 1.00 21.49 H +ATOM 1014 HB2 GLU A 64 43.295 7.797 23.843 1.00 21.49 H +ATOM 1015 HG1 GLU A 64 44.528 8.759 21.790 1.00 27.26 H +ATOM 1016 HG2 GLU A 64 43.832 7.476 20.844 1.00 27.26 H +ATOM 1017 N LYS A 65 40.182 8.885 24.257 1.00 15.72 N +ATOM 1018 CA LYS A 65 38.846 8.734 24.839 1.00 19.29 C +ATOM 1019 C LYS A 65 37.783 9.549 24.084 1.00 17.36 C +ATOM 1020 O LYS A 65 36.710 9.005 23.828 1.00 19.52 O +ATOM 1021 CB LYS A 65 38.841 9.015 26.356 1.00 21.86 C +ATOM 1022 CG LYS A 65 37.445 8.794 26.977 1.00 40.49 C +ATOM 1023 CD LYS A 65 37.421 8.750 28.507 1.00 81.41 C +ATOM 1024 CE LYS A 65 35.996 8.485 29.023 1.00 98.24 C +ATOM 1025 NZ LYS A 65 35.945 8.415 30.492 1.00 56.20 N1+ +ATOM 1026 H LYS A 65 40.851 9.436 24.779 1.00 15.72 H +ATOM 1027 HA LYS A 65 38.574 7.683 24.724 1.00 19.29 H +ATOM 1028 HB1 LYS A 65 39.186 10.029 26.562 1.00 21.86 H +ATOM 1029 HB2 LYS A 65 39.555 8.344 26.836 1.00 21.86 H +ATOM 1030 HG1 LYS A 65 37.027 7.862 26.594 1.00 40.49 H +ATOM 1031 HG2 LYS A 65 36.770 9.585 26.649 1.00 40.49 H +ATOM 1032 HD1 LYS A 65 37.796 9.697 28.900 1.00 81.41 H +ATOM 1033 HD2 LYS A 65 38.102 7.973 28.859 1.00 81.41 H +ATOM 1034 HE1 LYS A 65 35.612 7.548 28.617 1.00 98.24 H +ATOM 1035 HE2 LYS A 65 35.322 9.277 28.694 1.00 98.24 H +ATOM 1036 HZ1 LYS A 65 36.265 9.290 30.882 1.00 56.20 H +ATOM 1037 HZ2 LYS A 65 34.995 8.244 30.790 1.00 56.20 H +ATOM 1038 HZ3 LYS A 65 36.539 7.665 30.815 1.00 56.20 H +ATOM 1039 N LEU A 66 38.108 10.799 23.694 1.00 25.06 N +ATOM 1040 CA LEU A 66 37.274 11.615 22.802 1.00 11.34 C +ATOM 1041 C LEU A 66 37.047 10.920 21.451 1.00 13.54 C +ATOM 1042 O LEU A 66 35.918 10.908 20.973 1.00 13.64 O +ATOM 1043 CB LEU A 66 37.906 13.007 22.560 1.00 11.67 C +ATOM 1044 CG LEU A 66 37.860 13.984 23.753 1.00 23.23 C +ATOM 1045 CD1 LEU A 66 38.722 15.232 23.456 1.00 14.38 C +ATOM 1046 CD2 LEU A 66 36.414 14.348 24.157 1.00 20.69 C +ATOM 1047 H LEU A 66 39.003 11.190 23.958 1.00 25.06 H +ATOM 1048 HA LEU A 66 36.298 11.732 23.275 1.00 11.34 H +ATOM 1049 HB1 LEU A 66 37.409 13.491 21.716 1.00 11.67 H +ATOM 1050 HB2 LEU A 66 38.942 12.871 22.249 1.00 11.67 H +ATOM 1051 HG LEU A 66 38.306 13.487 24.614 1.00 23.23 H +ATOM 1052 HD11 LEU A 66 38.223 16.170 23.700 1.00 14.38 H +ATOM 1053 HD12 LEU A 66 39.645 15.204 24.036 1.00 14.38 H +ATOM 1054 HD13 LEU A 66 39.011 15.291 22.406 1.00 14.38 H +ATOM 1055 HD21 LEU A 66 36.252 15.423 24.203 1.00 20.69 H +ATOM 1056 HD22 LEU A 66 35.679 13.956 23.453 1.00 20.69 H +ATOM 1057 HD23 LEU A 66 36.172 13.944 25.140 1.00 20.69 H +ATOM 1058 N PHE A 67 38.108 10.309 20.899 1.00 15.25 N +ATOM 1059 CA PHE A 67 38.075 9.572 19.641 1.00 12.89 C +ATOM 1060 C PHE A 67 37.200 8.303 19.684 1.00 14.63 C +ATOM 1061 O PHE A 67 36.453 8.075 18.734 1.00 15.21 O +ATOM 1062 CB PHE A 67 39.521 9.285 19.200 1.00 14.91 C +ATOM 1063 CG PHE A 67 39.697 8.576 17.871 1.00 21.80 C +ATOM 1064 CD1 PHE A 67 38.997 9.019 16.729 1.00 18.34 C +ATOM 1065 CD2 PHE A 67 40.673 7.567 17.731 1.00 12.01 C +ATOM 1066 CE1 PHE A 67 39.228 8.423 15.500 1.00 18.08 C +ATOM 1067 CE2 PHE A 67 40.906 6.999 16.487 1.00 18.96 C +ATOM 1068 CZ PHE A 67 40.181 7.421 15.382 1.00 13.66 C +ATOM 1069 H PHE A 67 39.007 10.365 21.359 1.00 15.25 H +ATOM 1070 HA PHE A 67 37.625 10.246 18.908 1.00 12.89 H +ATOM 1071 HB1 PHE A 67 40.012 8.696 19.972 1.00 14.91 H +ATOM 1072 HB2 PHE A 67 40.072 10.223 19.140 1.00 14.91 H +ATOM 1073 HD1 PHE A 67 38.277 9.820 16.799 1.00 18.34 H +ATOM 1074 HD2 PHE A 67 41.251 7.242 18.584 1.00 12.01 H +ATOM 1075 HE1 PHE A 67 38.671 8.754 14.637 1.00 18.08 H +ATOM 1076 HE2 PHE A 67 41.654 6.228 16.377 1.00 18.96 H +ATOM 1077 HZ PHE A 67 40.373 6.973 14.422 1.00 13.66 H +ATOM 1078 N ASN A 68 37.258 7.538 20.792 1.00 16.35 N +ATOM 1079 CA ASN A 68 36.387 6.380 21.050 1.00 15.02 C +ATOM 1080 C ASN A 68 34.904 6.769 21.117 1.00 20.87 C +ATOM 1081 O ASN A 68 34.084 6.064 20.532 1.00 24.21 O +ATOM 1082 CB ASN A 68 36.821 5.651 22.346 1.00 23.46 C +ATOM 1083 CG ASN A 68 38.082 4.791 22.199 1.00 49.91 C +ATOM 1084 OD1 ASN A 68 38.287 4.139 21.178 1.00 32.79 O +ATOM 1085 ND2 ASN A 68 38.916 4.752 23.240 1.00 29.67 N +ATOM 1086 H ASN A 68 37.916 7.773 21.523 1.00 16.35 H +ATOM 1087 HA ASN A 68 36.533 5.719 20.197 1.00 15.02 H +ATOM 1088 HB1 ASN A 68 36.036 4.956 22.650 1.00 23.46 H +ATOM 1089 HB2 ASN A 68 36.931 6.360 23.167 1.00 23.46 H +ATOM 1090 HD22 ASN A 68 39.754 4.191 23.191 1.00 29.67 H +ATOM 1091 HD21 ASN A 68 38.729 5.293 24.071 1.00 29.67 H +ATOM 1092 N GLN A 69 34.596 7.897 21.782 1.00 12.87 N +ATOM 1093 CA GLN A 69 33.253 8.473 21.863 1.00 12.55 C +ATOM 1094 C GLN A 69 32.704 8.931 20.500 1.00 13.93 C +ATOM 1095 O GLN A 69 31.534 8.680 20.221 1.00 17.87 O +ATOM 1096 CB GLN A 69 33.250 9.643 22.866 1.00 17.30 C +ATOM 1097 CG GLN A 69 33.420 9.202 24.335 1.00 19.29 C +ATOM 1098 CD GLN A 69 33.686 10.347 25.322 1.00 43.25 C +ATOM 1099 OE1 GLN A 69 33.937 10.088 26.497 1.00 23.56 O +ATOM 1100 NE2 GLN A 69 33.637 11.607 24.881 1.00 16.75 N +ATOM 1101 H GLN A 69 35.333 8.419 22.237 1.00 12.87 H +ATOM 1102 HA GLN A 69 32.582 7.697 22.239 1.00 12.55 H +ATOM 1103 HB1 GLN A 69 32.319 10.205 22.776 1.00 17.30 H +ATOM 1104 HB2 GLN A 69 34.047 10.334 22.593 1.00 17.30 H +ATOM 1105 HG1 GLN A 69 34.244 8.496 24.425 1.00 19.29 H +ATOM 1106 HG2 GLN A 69 32.528 8.665 24.660 1.00 19.29 H +ATOM 1107 HE22 GLN A 69 33.808 12.372 25.518 1.00 16.75 H +ATOM 1108 HE21 GLN A 69 33.432 11.803 23.912 1.00 16.75 H +ATOM 1109 N ASP A 70 33.555 9.583 19.688 1.00 15.39 N +ATOM 1110 CA ASP A 70 33.206 10.144 18.378 1.00 17.43 C +ATOM 1111 C ASP A 70 32.972 9.087 17.292 1.00 18.58 C +ATOM 1112 O ASP A 70 32.038 9.259 16.510 1.00 14.46 O +ATOM 1113 CB ASP A 70 34.241 11.165 17.860 1.00 11.74 C +ATOM 1114 CG ASP A 70 34.456 12.431 18.697 1.00 15.89 C +ATOM 1115 OD1 ASP A 70 33.578 12.789 19.516 1.00 20.66 O +ATOM 1116 OD2 ASP A 70 35.471 13.100 18.410 1.00 15.16 O1- +ATOM 1117 H ASP A 70 34.497 9.768 20.008 1.00 15.39 H +ATOM 1118 HA ASP A 70 32.256 10.668 18.500 1.00 17.43 H +ATOM 1119 HB1 ASP A 70 33.979 11.486 16.851 1.00 11.74 H +ATOM 1120 HB2 ASP A 70 35.210 10.667 17.803 1.00 11.74 H +ATOM 1121 N VAL A 71 33.793 8.020 17.254 1.00 18.50 N +ATOM 1122 CA VAL A 71 33.602 6.894 16.332 1.00 19.24 C +ATOM 1123 C VAL A 71 32.316 6.112 16.662 1.00 14.55 C +ATOM 1124 O VAL A 71 31.574 5.763 15.745 1.00 17.79 O +ATOM 1125 CB VAL A 71 34.821 5.922 16.315 1.00 16.55 C +ATOM 1126 CG1 VAL A 71 34.580 4.578 15.588 1.00 17.29 C +ATOM 1127 CG2 VAL A 71 36.050 6.605 15.692 1.00 12.89 C +ATOM 1128 H VAL A 71 34.565 7.951 17.905 1.00 18.50 H +ATOM 1129 HA VAL A 71 33.485 7.305 15.327 1.00 19.24 H +ATOM 1130 HB VAL A 71 35.080 5.686 17.349 1.00 16.55 H +ATOM 1131 HG11 VAL A 71 35.507 4.012 15.492 1.00 17.29 H +ATOM 1132 HG12 VAL A 71 33.879 3.936 16.122 1.00 17.29 H +ATOM 1133 HG13 VAL A 71 34.194 4.737 14.580 1.00 17.29 H +ATOM 1134 HG21 VAL A 71 36.928 5.960 15.725 1.00 12.89 H +ATOM 1135 HG22 VAL A 71 35.866 6.860 14.648 1.00 12.89 H +ATOM 1136 HG23 VAL A 71 36.308 7.528 16.208 1.00 12.89 H +ATOM 1137 N ASP A 72 32.054 5.912 17.965 1.00 14.93 N +ATOM 1138 CA ASP A 72 30.853 5.261 18.484 1.00 18.54 C +ATOM 1139 C ASP A 72 29.575 6.070 18.167 1.00 21.72 C +ATOM 1140 O ASP A 72 28.588 5.489 17.718 1.00 19.49 O +ATOM 1141 CB ASP A 72 30.995 4.995 20.003 1.00 14.19 C +ATOM 1142 CG ASP A 72 29.950 4.053 20.615 1.00 38.77 C +ATOM 1143 OD1 ASP A 72 29.571 3.073 19.938 1.00 74.99 O +ATOM 1144 OD2 ASP A 72 29.615 4.266 21.800 1.00 33.41 O1- +ATOM 1145 H ASP A 72 32.715 6.234 18.659 1.00 14.93 H +ATOM 1146 HA ASP A 72 30.778 4.307 17.958 1.00 18.54 H +ATOM 1147 HB1 ASP A 72 31.011 5.944 20.543 1.00 14.19 H +ATOM 1148 HB2 ASP A 72 31.971 4.548 20.194 1.00 14.19 H +ATOM 1149 N ALA A 73 29.639 7.400 18.361 1.00 22.32 N +ATOM 1150 CA ALA A 73 28.573 8.348 18.037 1.00 25.72 C +ATOM 1151 C ALA A 73 28.291 8.471 16.531 1.00 27.29 C +ATOM 1152 O ALA A 73 27.132 8.666 16.168 1.00 25.78 O +ATOM 1153 CB ALA A 73 28.912 9.721 18.637 1.00 25.35 C +ATOM 1154 H ALA A 73 30.484 7.801 18.747 1.00 22.32 H +ATOM 1155 HA ALA A 73 27.657 7.990 18.510 1.00 25.72 H +ATOM 1156 HB1 ALA A 73 28.134 10.454 18.419 1.00 25.35 H +ATOM 1157 HB2 ALA A 73 29.004 9.662 19.721 1.00 25.35 H +ATOM 1158 HB3 ALA A 73 29.852 10.108 18.243 1.00 25.35 H +ATOM 1159 N ALA A 74 29.330 8.324 15.688 1.00 19.35 N +ATOM 1160 CA ALA A 74 29.219 8.308 14.228 1.00 21.41 C +ATOM 1161 C ALA A 74 28.498 7.056 13.703 1.00 26.71 C +ATOM 1162 O ALA A 74 27.648 7.190 12.824 1.00 17.66 O +ATOM 1163 CB ALA A 74 30.612 8.459 13.593 1.00 15.18 C +ATOM 1164 H ALA A 74 30.261 8.200 16.065 1.00 19.35 H +ATOM 1165 HA ALA A 74 28.627 9.176 13.931 1.00 21.41 H +ATOM 1166 HB1 ALA A 74 30.556 8.441 12.503 1.00 15.18 H +ATOM 1167 HB2 ALA A 74 31.069 9.408 13.876 1.00 15.18 H +ATOM 1168 HB3 ALA A 74 31.288 7.662 13.902 1.00 15.18 H +ATOM 1169 N VAL A 75 28.811 5.879 14.278 1.00 18.52 N +ATOM 1170 CA VAL A 75 28.162 4.600 13.969 1.00 34.76 C +ATOM 1171 C VAL A 75 26.677 4.584 14.385 1.00 29.52 C +ATOM 1172 O VAL A 75 25.834 4.226 13.565 1.00 26.22 O +ATOM 1173 CB VAL A 75 28.901 3.399 14.635 1.00 26.57 C +ATOM 1174 CG1 VAL A 75 28.136 2.056 14.608 1.00 23.01 C +ATOM 1175 CG2 VAL A 75 30.283 3.179 14.001 1.00 22.48 C +ATOM 1176 H VAL A 75 29.531 5.851 14.989 1.00 18.52 H +ATOM 1177 HA VAL A 75 28.202 4.466 12.885 1.00 34.76 H +ATOM 1178 HB VAL A 75 29.074 3.654 15.682 1.00 26.57 H +ATOM 1179 HG11 VAL A 75 28.766 1.242 14.970 1.00 23.01 H +ATOM 1180 HG12 VAL A 75 27.256 2.072 15.251 1.00 23.01 H +ATOM 1181 HG13 VAL A 75 27.817 1.800 13.597 1.00 23.01 H +ATOM 1182 HG21 VAL A 75 30.877 2.476 14.586 1.00 22.48 H +ATOM 1183 HG22 VAL A 75 30.174 2.765 13.001 1.00 22.48 H +ATOM 1184 HG23 VAL A 75 30.855 4.101 13.916 1.00 22.48 H +ATOM 1185 N ARG A 76 26.379 5.005 15.627 1.00 26.93 N +ATOM 1186 CA ARG A 76 25.010 5.108 16.143 1.00 31.57 C +ATOM 1187 C ARG A 76 24.192 6.229 15.479 1.00 29.12 C +ATOM 1188 O ARG A 76 22.969 6.115 15.442 1.00 37.88 O +ATOM 1189 CB ARG A 76 25.032 5.265 17.674 1.00 13.21 C +ATOM 1190 CG ARG A 76 25.519 3.991 18.392 1.00 34.02 C +ATOM 1191 CD ARG A 76 25.481 4.066 19.929 1.00 45.67 C +ATOM 1192 NE ARG A 76 26.522 4.949 20.487 1.00 88.90 N +ATOM 1193 CZ ARG A 76 26.453 6.248 20.835 1.00100.00 C +ATOM 1194 NH1 ARG A 76 25.330 6.973 20.720 1.00100.00 N +ATOM 1195 NH2 ARG A 76 27.551 6.835 21.326 1.00 50.79 N1+ +ATOM 1196 H ARG A 76 27.123 5.278 16.257 1.00 26.93 H +ATOM 1197 HA ARG A 76 24.493 4.175 15.911 1.00 31.57 H +ATOM 1198 HB1 ARG A 76 24.024 5.484 18.028 1.00 13.21 H +ATOM 1199 HB2 ARG A 76 25.648 6.123 17.945 1.00 13.21 H +ATOM 1200 HG1 ARG A 76 26.548 3.804 18.082 1.00 34.02 H +ATOM 1201 HG2 ARG A 76 24.962 3.114 18.059 1.00 34.02 H +ATOM 1202 HD1 ARG A 76 25.547 3.068 20.364 1.00 45.67 H +ATOM 1203 HD2 ARG A 76 24.511 4.451 20.243 1.00 45.67 H +ATOM 1204 HE ARG A 76 27.422 4.496 20.602 1.00 88.90 H +ATOM 1205 HH12 ARG A 76 25.310 7.939 21.012 1.00100.00 H +ATOM 1206 HH11 ARG A 76 24.487 6.533 20.384 1.00100.00 H +ATOM 1207 HH22 ARG A 76 27.547 7.807 21.597 1.00 50.79 H +ATOM 1208 HH21 ARG A 76 28.392 6.287 21.462 1.00 50.79 H +ATOM 1209 N GLY A 77 24.865 7.251 14.925 1.00 18.81 N +ATOM 1210 CA GLY A 77 24.251 8.294 14.110 1.00 25.66 C +ATOM 1211 C GLY A 77 23.722 7.698 12.799 1.00 28.70 C +ATOM 1212 O GLY A 77 22.563 7.934 12.458 1.00 27.63 O +ATOM 1213 H GLY A 77 25.871 7.285 15.018 1.00 18.81 H +ATOM 1214 HA1 GLY A 77 24.997 9.057 13.886 1.00 25.66 H +ATOM 1215 HA2 GLY A 77 23.443 8.778 14.662 1.00 25.66 H +ATOM 1216 N ILE A 78 24.547 6.893 12.106 1.00 16.26 N +ATOM 1217 CA ILE A 78 24.181 6.171 10.883 1.00 30.27 C +ATOM 1218 C ILE A 78 22.995 5.209 11.085 1.00 24.09 C +ATOM 1219 O ILE A 78 22.078 5.220 10.266 1.00 23.09 O +ATOM 1220 CB ILE A 78 25.394 5.394 10.288 1.00 21.68 C +ATOM 1221 CG1 ILE A 78 26.435 6.377 9.717 1.00 17.75 C +ATOM 1222 CG2 ILE A 78 25.035 4.346 9.216 1.00 22.48 C +ATOM 1223 CD1 ILE A 78 27.817 5.759 9.455 1.00 21.24 C +ATOM 1224 H ILE A 78 25.486 6.736 12.446 1.00 16.26 H +ATOM 1225 HA ILE A 78 23.865 6.920 10.155 1.00 30.27 H +ATOM 1226 HB ILE A 78 25.879 4.859 11.102 1.00 21.68 H +ATOM 1227 HG11 ILE A 78 26.566 7.220 10.393 1.00 17.75 H +ATOM 1228 HG12 ILE A 78 26.044 6.802 8.794 1.00 17.75 H +ATOM 1229 HG21 ILE A 78 25.937 3.952 8.758 1.00 22.48 H +ATOM 1230 HG22 ILE A 78 24.496 3.491 9.628 1.00 22.48 H +ATOM 1231 HG23 ILE A 78 24.429 4.777 8.419 1.00 22.48 H +ATOM 1232 HD11 ILE A 78 28.588 6.525 9.523 1.00 21.24 H +ATOM 1233 HD12 ILE A 78 28.062 4.980 10.178 1.00 21.24 H +ATOM 1234 HD13 ILE A 78 27.877 5.324 8.456 1.00 21.24 H +ATOM 1235 N LEU A 79 23.026 4.435 12.184 1.00 22.22 N +ATOM 1236 CA LEU A 79 21.989 3.464 12.539 1.00 21.10 C +ATOM 1237 C LEU A 79 20.664 4.107 13.006 1.00 35.05 C +ATOM 1238 O LEU A 79 19.628 3.455 12.892 1.00 36.92 O +ATOM 1239 CB LEU A 79 22.546 2.477 13.588 1.00 17.23 C +ATOM 1240 CG LEU A 79 23.696 1.576 13.074 1.00 22.97 C +ATOM 1241 CD1 LEU A 79 24.316 0.760 14.227 1.00 19.01 C +ATOM 1242 CD2 LEU A 79 23.274 0.679 11.891 1.00 27.41 C +ATOM 1243 H LEU A 79 23.822 4.486 12.805 1.00 22.22 H +ATOM 1244 HA LEU A 79 21.752 2.902 11.637 1.00 21.10 H +ATOM 1245 HB1 LEU A 79 21.742 1.834 13.951 1.00 17.23 H +ATOM 1246 HB2 LEU A 79 22.886 3.047 14.455 1.00 17.23 H +ATOM 1247 HG LEU A 79 24.487 2.225 12.701 1.00 22.97 H +ATOM 1248 HD11 LEU A 79 25.402 0.856 14.223 1.00 19.01 H +ATOM 1249 HD12 LEU A 79 23.967 1.097 15.203 1.00 19.01 H +ATOM 1250 HD13 LEU A 79 24.084 -0.303 14.158 1.00 19.01 H +ATOM 1251 HD21 LEU A 79 23.711 -0.319 11.942 1.00 27.41 H +ATOM 1252 HD22 LEU A 79 22.192 0.552 11.842 1.00 27.41 H +ATOM 1253 HD23 LEU A 79 23.593 1.115 10.943 1.00 27.41 H +ATOM 1254 N ARG A 80 20.691 5.363 13.485 1.00 28.53 N +ATOM 1255 CA ARG A 80 19.483 6.133 13.804 1.00 24.66 C +ATOM 1256 C ARG A 80 18.886 6.854 12.582 1.00 42.44 C +ATOM 1257 O ARG A 80 17.697 7.170 12.623 1.00 35.45 O +ATOM 1258 CB ARG A 80 19.780 7.152 14.926 1.00 37.22 C +ATOM 1259 CG ARG A 80 19.749 6.515 16.327 1.00 54.10 C +ATOM 1260 CD ARG A 80 19.858 7.520 17.491 1.00100.00 C +ATOM 1261 NE ARG A 80 21.228 8.024 17.711 1.00100.00 N +ATOM 1262 CZ ARG A 80 21.807 9.163 17.282 1.00100.00 C +ATOM 1263 NH1 ARG A 80 21.184 10.047 16.488 1.00 42.83 N +ATOM 1264 NH2 ARG A 80 23.062 9.423 17.670 1.00 48.12 N1+ +ATOM 1265 H ARG A 80 21.574 5.846 13.579 1.00 28.53 H +ATOM 1266 HA ARG A 80 18.701 5.459 14.159 1.00 24.66 H +ATOM 1267 HB1 ARG A 80 19.015 7.930 14.919 1.00 37.22 H +ATOM 1268 HB2 ARG A 80 20.727 7.661 14.739 1.00 37.22 H +ATOM 1269 HG1 ARG A 80 20.580 5.813 16.384 1.00 54.10 H +ATOM 1270 HG2 ARG A 80 18.856 5.904 16.466 1.00 54.10 H +ATOM 1271 HD1 ARG A 80 19.443 7.099 18.407 1.00100.00 H +ATOM 1272 HD2 ARG A 80 19.230 8.382 17.269 1.00100.00 H +ATOM 1273 HE ARG A 80 21.809 7.395 18.246 1.00100.00 H +ATOM 1274 HH12 ARG A 80 21.643 10.899 16.200 1.00 42.83 H +ATOM 1275 HH11 ARG A 80 20.237 9.870 16.187 1.00 42.83 H +ATOM 1276 HH22 ARG A 80 23.527 10.268 17.369 1.00 48.12 H +ATOM 1277 HH21 ARG A 80 23.564 8.773 18.256 1.00 48.12 H +ATOM 1278 N ASN A 81 19.689 7.118 11.540 1.00 19.85 N +ATOM 1279 CA ASN A 81 19.253 7.850 10.353 1.00 17.42 C +ATOM 1280 C ASN A 81 18.594 6.889 9.345 1.00 56.20 C +ATOM 1281 O ASN A 81 19.215 5.906 8.940 1.00 40.51 O +ATOM 1282 CB ASN A 81 20.464 8.608 9.767 1.00 21.30 C +ATOM 1283 CG ASN A 81 20.086 9.658 8.716 1.00 39.12 C +ATOM 1284 OD1 ASN A 81 19.519 9.326 7.682 1.00 41.85 O +ATOM 1285 ND2 ASN A 81 20.411 10.928 8.956 1.00 33.71 N +ATOM 1286 H ASN A 81 20.654 6.817 11.556 1.00 19.85 H +ATOM 1287 HA ASN A 81 18.504 8.597 10.629 1.00 17.42 H +ATOM 1288 HB1 ASN A 81 21.186 7.911 9.351 1.00 21.30 H +ATOM 1289 HB2 ASN A 81 20.986 9.120 10.576 1.00 21.30 H +ATOM 1290 HD22 ASN A 81 20.189 11.644 8.279 1.00 33.71 H +ATOM 1291 HD21 ASN A 81 20.849 11.191 9.829 1.00 33.71 H +ATOM 1292 N ALA A 82 17.353 7.221 8.946 1.00 27.37 N +ATOM 1293 CA ALA A 82 16.535 6.455 8.003 1.00 29.47 C +ATOM 1294 C ALA A 82 17.051 6.450 6.550 1.00 26.20 C +ATOM 1295 O ALA A 82 16.758 5.494 5.835 1.00 35.59 O +ATOM 1296 CB ALA A 82 15.091 6.976 8.064 1.00 25.93 C +ATOM 1297 H ALA A 82 16.920 8.047 9.331 1.00 27.37 H +ATOM 1298 HA ALA A 82 16.529 5.417 8.344 1.00 29.47 H +ATOM 1299 HB1 ALA A 82 14.435 6.407 7.404 1.00 25.93 H +ATOM 1300 HB2 ALA A 82 14.687 6.894 9.073 1.00 25.93 H +ATOM 1301 HB3 ALA A 82 15.033 8.024 7.766 1.00 25.93 H +ATOM 1302 N LYS A 83 17.812 7.484 6.140 1.00 26.55 N +ATOM 1303 CA LYS A 83 18.500 7.533 4.844 1.00 31.67 C +ATOM 1304 C LYS A 83 19.801 6.714 4.836 1.00 24.49 C +ATOM 1305 O LYS A 83 20.097 6.101 3.811 1.00 30.19 O +ATOM 1306 CB LYS A 83 18.814 8.989 4.417 1.00 42.58 C +ATOM 1307 CG LYS A 83 17.680 9.754 3.720 1.00 72.46 C +ATOM 1308 CD LYS A 83 16.464 10.076 4.607 1.00100.00 C +ATOM 1309 CE LYS A 83 15.568 11.198 4.043 1.00100.00 C +ATOM 1310 NZ LYS A 83 15.048 10.900 2.694 1.00100.00 N1+ +ATOM 1311 H LYS A 83 18.029 8.232 6.786 1.00 26.55 H +ATOM 1312 HA LYS A 83 17.838 7.101 4.091 1.00 31.67 H +ATOM 1313 HB1 LYS A 83 19.622 8.965 3.683 1.00 42.58 H +ATOM 1314 HB2 LYS A 83 19.215 9.572 5.243 1.00 42.58 H +ATOM 1315 HG1 LYS A 83 17.361 9.191 2.842 1.00 72.46 H +ATOM 1316 HG2 LYS A 83 18.096 10.689 3.340 1.00 72.46 H +ATOM 1317 HD1 LYS A 83 16.806 10.362 5.603 1.00100.00 H +ATOM 1318 HD2 LYS A 83 15.870 9.172 4.748 1.00100.00 H +ATOM 1319 HE1 LYS A 83 16.127 12.134 4.000 1.00100.00 H +ATOM 1320 HE2 LYS A 83 14.724 11.366 4.712 1.00100.00 H +ATOM 1321 HZ1 LYS A 83 14.504 10.050 2.721 1.00100.00 H +ATOM 1322 HZ2 LYS A 83 14.464 11.662 2.380 1.00100.00 H +ATOM 1323 HZ3 LYS A 83 15.821 10.784 2.054 1.00100.00 H +ATOM 1324 N LEU A 84 20.569 6.745 5.940 1.00 28.42 N +ATOM 1325 CA LEU A 84 21.919 6.176 5.982 1.00 32.20 C +ATOM 1326 C LEU A 84 21.941 4.686 6.345 1.00 15.82 C +ATOM 1327 O LEU A 84 22.767 3.975 5.776 1.00 24.82 O +ATOM 1328 CB LEU A 84 22.825 6.980 6.939 1.00 17.77 C +ATOM 1329 CG LEU A 84 22.977 8.477 6.581 1.00 26.26 C +ATOM 1330 CD1 LEU A 84 23.795 9.230 7.645 1.00 20.83 C +ATOM 1331 CD2 LEU A 84 23.544 8.701 5.169 1.00 22.71 C +ATOM 1332 H LEU A 84 20.266 7.266 6.751 1.00 28.42 H +ATOM 1333 HA LEU A 84 22.357 6.251 4.984 1.00 32.20 H +ATOM 1334 HB1 LEU A 84 23.817 6.530 6.951 1.00 17.77 H +ATOM 1335 HB2 LEU A 84 22.449 6.874 7.954 1.00 17.77 H +ATOM 1336 HG LEU A 84 21.983 8.923 6.593 1.00 26.26 H +ATOM 1337 HD11 LEU A 84 23.290 10.160 7.906 1.00 20.83 H +ATOM 1338 HD12 LEU A 84 23.914 8.654 8.562 1.00 20.83 H +ATOM 1339 HD13 LEU A 84 24.796 9.489 7.298 1.00 20.83 H +ATOM 1340 HD21 LEU A 84 24.194 9.574 5.119 1.00 22.71 H +ATOM 1341 HD22 LEU A 84 24.119 7.844 4.820 1.00 22.71 H +ATOM 1342 HD23 LEU A 84 22.735 8.868 4.457 1.00 22.71 H +ATOM 1343 N LYS A 85 21.059 4.229 7.256 1.00 18.53 N +ATOM 1344 CA LYS A 85 21.026 2.833 7.714 1.00 16.88 C +ATOM 1345 C LYS A 85 20.809 1.768 6.612 1.00 16.55 C +ATOM 1346 O LYS A 85 21.564 0.798 6.628 1.00 16.90 O +ATOM 1347 CB LYS A 85 20.084 2.640 8.929 1.00 22.73 C +ATOM 1348 CG LYS A 85 19.979 1.170 9.394 1.00 22.44 C +ATOM 1349 CD LYS A 85 19.250 0.978 10.729 1.00 26.97 C +ATOM 1350 CE LYS A 85 19.076 -0.491 11.154 1.00 28.52 C +ATOM 1351 NZ LYS A 85 18.176 -1.243 10.262 1.00 51.85 N1+ +ATOM 1352 H LYS A 85 20.409 4.865 7.701 1.00 18.53 H +ATOM 1353 HA LYS A 85 22.030 2.653 8.104 1.00 16.88 H +ATOM 1354 HB1 LYS A 85 19.085 3.014 8.708 1.00 22.73 H +ATOM 1355 HB2 LYS A 85 20.446 3.250 9.755 1.00 22.73 H +ATOM 1356 HG1 LYS A 85 20.981 0.746 9.478 1.00 22.44 H +ATOM 1357 HG2 LYS A 85 19.464 0.590 8.629 1.00 22.44 H +ATOM 1358 HD1 LYS A 85 18.287 1.492 10.714 1.00 26.97 H +ATOM 1359 HD2 LYS A 85 19.841 1.460 11.502 1.00 26.97 H +ATOM 1360 HE1 LYS A 85 18.661 -0.529 12.162 1.00 28.52 H +ATOM 1361 HE2 LYS A 85 20.044 -0.993 11.190 1.00 28.52 H +ATOM 1362 HZ1 LYS A 85 18.603 -1.301 9.346 1.00 51.85 H +ATOM 1363 HZ2 LYS A 85 18.051 -2.179 10.620 1.00 51.85 H +ATOM 1364 HZ3 LYS A 85 17.282 -0.780 10.197 1.00 51.85 H +ATOM 1365 N PRO A 86 19.854 1.948 5.664 1.00 20.80 N +ATOM 1366 CA PRO A 86 19.647 0.980 4.566 1.00 44.79 C +ATOM 1367 C PRO A 86 20.867 0.786 3.653 1.00 21.99 C +ATOM 1368 O PRO A 86 21.160 -0.348 3.276 1.00 19.98 O +ATOM 1369 CB PRO A 86 18.441 1.535 3.788 1.00 30.45 C +ATOM 1370 CG PRO A 86 17.708 2.409 4.790 1.00 40.06 C +ATOM 1371 CD PRO A 86 18.841 3.001 5.616 1.00 23.35 C +ATOM 1372 HA PRO A 86 19.377 0.023 5.018 1.00 44.79 H +ATOM 1373 HB1 PRO A 86 17.804 0.747 3.385 1.00 30.45 H +ATOM 1374 HB2 PRO A 86 18.766 2.152 2.947 1.00 30.45 H +ATOM 1375 HG1 PRO A 86 17.082 1.784 5.427 1.00 40.06 H +ATOM 1376 HG2 PRO A 86 17.072 3.161 4.324 1.00 40.06 H +ATOM 1377 HD1 PRO A 86 19.263 3.864 5.105 1.00 23.35 H +ATOM 1378 HD2 PRO A 86 18.481 3.321 6.592 1.00 23.35 H +ATOM 1379 N VAL A 87 21.571 1.893 3.356 1.00 16.40 N +ATOM 1380 CA VAL A 87 22.792 1.887 2.556 1.00 21.58 C +ATOM 1381 C VAL A 87 23.959 1.257 3.340 1.00 15.70 C +ATOM 1382 O VAL A 87 24.661 0.427 2.774 1.00 18.50 O +ATOM 1383 CB VAL A 87 23.228 3.308 2.103 1.00 26.61 C +ATOM 1384 CG1 VAL A 87 24.379 3.264 1.071 1.00 17.57 C +ATOM 1385 CG2 VAL A 87 22.056 4.116 1.522 1.00 19.39 C +ATOM 1386 H VAL A 87 21.275 2.789 3.714 1.00 16.40 H +ATOM 1387 HA VAL A 87 22.609 1.282 1.665 1.00 21.58 H +ATOM 1388 HB VAL A 87 23.586 3.861 2.973 1.00 26.61 H +ATOM 1389 HG11 VAL A 87 24.673 4.265 0.759 1.00 17.57 H +ATOM 1390 HG12 VAL A 87 25.272 2.773 1.453 1.00 17.57 H +ATOM 1391 HG13 VAL A 87 24.083 2.724 0.173 1.00 17.57 H +ATOM 1392 HG21 VAL A 87 22.387 5.112 1.244 1.00 19.39 H +ATOM 1393 HG22 VAL A 87 21.642 3.641 0.633 1.00 19.39 H +ATOM 1394 HG23 VAL A 87 21.248 4.243 2.242 1.00 19.39 H +ATOM 1395 N TYR A 88 24.114 1.612 4.628 1.00 11.72 N +ATOM 1396 CA TYR A 88 25.141 1.072 5.522 1.00 17.40 C +ATOM 1397 C TYR A 88 25.036 -0.450 5.730 1.00 27.45 C +ATOM 1398 O TYR A 88 26.058 -1.129 5.665 1.00 22.16 O +ATOM 1399 CB TYR A 88 25.104 1.831 6.860 1.00 13.28 C +ATOM 1400 CG TYR A 88 26.170 1.419 7.860 1.00 21.29 C +ATOM 1401 CD1 TYR A 88 27.468 1.958 7.761 1.00 17.25 C +ATOM 1402 CD2 TYR A 88 25.867 0.504 8.891 1.00 22.51 C +ATOM 1403 CE1 TYR A 88 28.456 1.592 8.693 1.00 20.79 C +ATOM 1404 CE2 TYR A 88 26.861 0.127 9.813 1.00 43.16 C +ATOM 1405 CZ TYR A 88 28.156 0.669 9.714 1.00 23.05 C +ATOM 1406 OH TYR A 88 29.122 0.288 10.598 1.00 27.73 O +ATOM 1407 H TYR A 88 23.490 2.297 5.033 1.00 11.72 H +ATOM 1408 HA TYR A 88 26.107 1.273 5.054 1.00 17.40 H +ATOM 1409 HB1 TYR A 88 24.125 1.720 7.328 1.00 13.28 H +ATOM 1410 HB2 TYR A 88 25.221 2.898 6.671 1.00 13.28 H +ATOM 1411 HD1 TYR A 88 27.705 2.660 6.975 1.00 17.25 H +ATOM 1412 HD2 TYR A 88 24.875 0.083 8.970 1.00 22.51 H +ATOM 1413 HE1 TYR A 88 29.446 2.010 8.611 1.00 20.79 H +ATOM 1414 HE2 TYR A 88 26.626 -0.581 10.595 1.00 43.16 H +ATOM 1415 HH TYR A 88 29.958 0.735 10.452 1.00 27.73 H +ATOM 1416 N ASP A 89 23.807 -0.954 5.936 1.00 21.82 N +ATOM 1417 CA ASP A 89 23.506 -2.383 6.079 1.00 13.88 C +ATOM 1418 C ASP A 89 23.766 -3.194 4.799 1.00 18.43 C +ATOM 1419 O ASP A 89 24.128 -4.364 4.913 1.00 17.43 O +ATOM 1420 CB ASP A 89 22.068 -2.664 6.583 1.00 25.60 C +ATOM 1421 CG ASP A 89 21.700 -2.122 7.976 1.00 24.51 C +ATOM 1422 OD1 ASP A 89 22.611 -1.793 8.769 1.00 23.23 O +ATOM 1423 OD2 ASP A 89 20.486 -2.162 8.272 1.00 28.70 O1- +ATOM 1424 H ASP A 89 23.016 -0.326 6.004 1.00 21.82 H +ATOM 1425 HA ASP A 89 24.199 -2.770 6.827 1.00 13.88 H +ATOM 1426 HB1 ASP A 89 21.888 -3.741 6.600 1.00 25.60 H +ATOM 1427 HB2 ASP A 89 21.358 -2.241 5.869 1.00 25.60 H +ATOM 1428 N SER A 90 23.611 -2.571 3.618 1.00 13.20 N +ATOM 1429 CA SER A 90 23.903 -3.207 2.332 1.00 12.12 C +ATOM 1430 C SER A 90 25.415 -3.376 2.059 1.00 15.48 C +ATOM 1431 O SER A 90 25.774 -4.308 1.341 1.00 16.42 O +ATOM 1432 CB SER A 90 23.143 -2.477 1.202 1.00 18.74 C +ATOM 1433 OG SER A 90 23.772 -1.286 0.779 1.00 16.30 O +ATOM 1434 H SER A 90 23.294 -1.612 3.592 1.00 13.20 H +ATOM 1435 HA SER A 90 23.482 -4.214 2.377 1.00 12.12 H +ATOM 1436 HB1 SER A 90 22.117 -2.258 1.499 1.00 18.74 H +ATOM 1437 HB2 SER A 90 23.076 -3.130 0.331 1.00 18.74 H +ATOM 1438 HG SER A 90 23.845 -0.688 1.531 1.00 16.30 H +ATOM 1439 N LEU A 91 26.266 -2.506 2.634 1.00 11.51 N +ATOM 1440 CA LEU A 91 27.724 -2.523 2.470 1.00 14.46 C +ATOM 1441 C LEU A 91 28.399 -3.690 3.213 1.00 21.75 C +ATOM 1442 O LEU A 91 27.886 -4.169 4.223 1.00 16.67 O +ATOM 1443 CB LEU A 91 28.317 -1.194 2.993 1.00 10.52 C +ATOM 1444 CG LEU A 91 27.972 0.063 2.170 1.00 18.70 C +ATOM 1445 CD1 LEU A 91 28.294 1.343 2.969 1.00 20.68 C +ATOM 1446 CD2 LEU A 91 28.603 0.063 0.763 1.00 15.07 C +ATOM 1447 H LEU A 91 25.897 -1.775 3.227 1.00 11.51 H +ATOM 1448 HA LEU A 91 27.947 -2.625 1.406 1.00 14.46 H +ATOM 1449 HB1 LEU A 91 29.404 -1.261 3.060 1.00 10.52 H +ATOM 1450 HB2 LEU A 91 27.974 -1.055 4.016 1.00 10.52 H +ATOM 1451 HG LEU A 91 26.900 0.057 2.012 1.00 18.70 H +ATOM 1452 HD11 LEU A 91 27.474 2.059 2.901 1.00 20.68 H +ATOM 1453 HD12 LEU A 91 28.457 1.143 4.029 1.00 20.68 H +ATOM 1454 HD13 LEU A 91 29.194 1.836 2.609 1.00 20.68 H +ATOM 1455 HD21 LEU A 91 29.190 0.959 0.564 1.00 15.07 H +ATOM 1456 HD22 LEU A 91 29.260 -0.793 0.609 1.00 15.07 H +ATOM 1457 HD23 LEU A 91 27.830 0.019 -0.004 1.00 15.07 H +ATOM 1458 N ASP A 92 29.583 -4.065 2.710 1.00 14.50 N +ATOM 1459 CA ASP A 92 30.580 -4.935 3.347 1.00 9.63 C +ATOM 1460 C ASP A 92 31.364 -4.160 4.427 1.00 20.30 C +ATOM 1461 O ASP A 92 31.279 -2.934 4.486 1.00 14.77 O +ATOM 1462 CB ASP A 92 31.563 -5.529 2.303 1.00 12.00 C +ATOM 1463 CG ASP A 92 32.282 -4.485 1.437 1.00 25.31 C +ATOM 1464 OD1 ASP A 92 31.605 -3.946 0.537 1.00 17.16 O +ATOM 1465 OD2 ASP A 92 33.429 -4.124 1.782 1.00 15.88 O1- +ATOM 1466 H ASP A 92 29.915 -3.618 1.865 1.00 14.50 H +ATOM 1467 HA ASP A 92 30.060 -5.760 3.835 1.00 9.63 H +ATOM 1468 HB1 ASP A 92 30.999 -6.181 1.632 1.00 12.00 H +ATOM 1469 HB2 ASP A 92 32.296 -6.180 2.778 1.00 12.00 H +ATOM 1470 N ALA A 93 32.148 -4.894 5.233 1.00 16.69 N +ATOM 1471 CA ALA A 93 32.952 -4.379 6.345 1.00 16.60 C +ATOM 1472 C ALA A 93 33.909 -3.218 6.005 1.00 20.46 C +ATOM 1473 O ALA A 93 33.973 -2.264 6.779 1.00 19.11 O +ATOM 1474 CB ALA A 93 33.727 -5.547 6.973 1.00 25.58 C +ATOM 1475 H ALA A 93 32.197 -5.894 5.088 1.00 16.69 H +ATOM 1476 HA ALA A 93 32.250 -4.004 7.092 1.00 16.60 H +ATOM 1477 HB1 ALA A 93 34.372 -5.218 7.788 1.00 25.58 H +ATOM 1478 HB2 ALA A 93 33.047 -6.297 7.377 1.00 25.58 H +ATOM 1479 HB3 ALA A 93 34.365 -6.040 6.239 1.00 25.58 H +ATOM 1480 N VAL A 94 34.623 -3.293 4.869 1.00 14.58 N +ATOM 1481 CA VAL A 94 35.597 -2.268 4.476 1.00 20.35 C +ATOM 1482 C VAL A 94 34.922 -0.974 3.971 1.00 16.44 C +ATOM 1483 O VAL A 94 35.379 0.113 4.326 1.00 18.04 O +ATOM 1484 CB VAL A 94 36.598 -2.794 3.410 1.00 20.00 C +ATOM 1485 CG1 VAL A 94 37.589 -1.726 2.906 1.00 12.72 C +ATOM 1486 CG2 VAL A 94 37.384 -4.009 3.936 1.00 17.29 C +ATOM 1487 H VAL A 94 34.506 -4.076 4.240 1.00 14.58 H +ATOM 1488 HA VAL A 94 36.178 -2.001 5.362 1.00 20.35 H +ATOM 1489 HB VAL A 94 36.032 -3.138 2.544 1.00 20.00 H +ATOM 1490 HG11 VAL A 94 38.404 -2.180 2.346 1.00 12.72 H +ATOM 1491 HG12 VAL A 94 37.100 -1.021 2.235 1.00 12.72 H +ATOM 1492 HG13 VAL A 94 38.034 -1.169 3.731 1.00 12.72 H +ATOM 1493 HG21 VAL A 94 38.103 -4.367 3.198 1.00 17.29 H +ATOM 1494 HG22 VAL A 94 37.934 -3.758 4.843 1.00 17.29 H +ATOM 1495 HG23 VAL A 94 36.723 -4.844 4.169 1.00 17.29 H +ATOM 1496 N ARG A 95 33.822 -1.105 3.208 1.00 16.13 N +ATOM 1497 CA ARG A 95 33.012 0.026 2.745 1.00 18.34 C +ATOM 1498 C ARG A 95 32.163 0.678 3.856 1.00 16.69 C +ATOM 1499 O ARG A 95 31.871 1.868 3.741 1.00 19.31 O +ATOM 1500 CB ARG A 95 32.138 -0.406 1.556 1.00 10.71 C +ATOM 1501 CG ARG A 95 32.955 -0.745 0.297 1.00 9.17 C +ATOM 1502 CD ARG A 95 32.063 -0.940 -0.935 1.00 13.72 C +ATOM 1503 NE ARG A 95 32.823 -1.221 -2.164 1.00 15.21 N +ATOM 1504 CZ ARG A 95 33.165 -2.393 -2.729 1.00 15.67 C +ATOM 1505 NH1 ARG A 95 32.919 -3.577 -2.159 1.00 17.38 N +ATOM 1506 NH2 ARG A 95 33.773 -2.377 -3.919 1.00 16.81 N1+ +ATOM 1507 H ARG A 95 33.502 -2.029 2.947 1.00 16.13 H +ATOM 1508 HA ARG A 95 33.692 0.803 2.389 1.00 18.34 H +ATOM 1509 HB1 ARG A 95 31.462 0.413 1.304 1.00 10.71 H +ATOM 1510 HB2 ARG A 95 31.508 -1.251 1.836 1.00 10.71 H +ATOM 1511 HG1 ARG A 95 33.611 -1.602 0.449 1.00 9.17 H +ATOM 1512 HG2 ARG A 95 33.611 0.105 0.112 1.00 9.17 H +ATOM 1513 HD1 ARG A 95 31.569 0.011 -1.136 1.00 13.72 H +ATOM 1514 HD2 ARG A 95 31.260 -1.654 -0.763 1.00 13.72 H +ATOM 1515 HE ARG A 95 33.085 -0.384 -2.672 1.00 15.21 H +ATOM 1516 HH12 ARG A 95 33.198 -4.437 -2.607 1.00 17.38 H +ATOM 1517 HH11 ARG A 95 32.477 -3.615 -1.244 1.00 17.38 H +ATOM 1518 HH22 ARG A 95 34.048 -3.239 -4.366 1.00 16.81 H +ATOM 1519 HH21 ARG A 95 33.955 -1.503 -4.394 1.00 16.81 H +ATOM 1520 N ARG A 96 31.829 -0.066 4.927 1.00 15.75 N +ATOM 1521 CA ARG A 96 31.233 0.480 6.152 1.00 17.82 C +ATOM 1522 C ARG A 96 32.202 1.400 6.915 1.00 17.29 C +ATOM 1523 O ARG A 96 31.737 2.366 7.515 1.00 16.30 O +ATOM 1524 CB ARG A 96 30.765 -0.655 7.080 1.00 15.00 C +ATOM 1525 CG ARG A 96 29.457 -1.330 6.652 1.00 15.25 C +ATOM 1526 CD ARG A 96 29.040 -2.419 7.650 1.00 19.44 C +ATOM 1527 NE ARG A 96 27.898 -3.207 7.165 1.00 24.12 N +ATOM 1528 CZ ARG A 96 27.231 -4.169 7.826 1.00 36.07 C +ATOM 1529 NH1 ARG A 96 27.538 -4.515 9.085 1.00 27.73 N +ATOM 1530 NH2 ARG A 96 26.231 -4.807 7.208 1.00 19.51 N1+ +ATOM 1531 H ARG A 96 32.066 -1.049 4.942 1.00 15.75 H +ATOM 1532 HA ARG A 96 30.365 1.083 5.878 1.00 17.82 H +ATOM 1533 HB1 ARG A 96 30.616 -0.269 8.090 1.00 15.00 H +ATOM 1534 HB2 ARG A 96 31.548 -1.406 7.161 1.00 15.00 H +ATOM 1535 HG1 ARG A 96 29.476 -1.696 5.630 1.00 15.25 H +ATOM 1536 HG2 ARG A 96 28.695 -0.550 6.668 1.00 15.25 H +ATOM 1537 HD1 ARG A 96 28.667 -1.923 8.546 1.00 19.44 H +ATOM 1538 HD2 ARG A 96 29.880 -3.039 7.963 1.00 19.44 H +ATOM 1539 HE ARG A 96 27.594 -2.989 6.224 1.00 24.12 H +ATOM 1540 HH12 ARG A 96 27.017 -5.235 9.564 1.00 27.73 H +ATOM 1541 HH11 ARG A 96 28.283 -4.036 9.569 1.00 27.73 H +ATOM 1542 HH22 ARG A 96 25.702 -5.521 7.687 1.00 19.51 H +ATOM 1543 HH21 ARG A 96 25.969 -4.558 6.262 1.00 19.51 H +ATOM 1544 N ALA A 97 33.518 1.126 6.861 1.00 12.09 N +ATOM 1545 CA ALA A 97 34.537 2.006 7.433 1.00 12.23 C +ATOM 1546 C ALA A 97 34.654 3.341 6.675 1.00 10.15 C +ATOM 1547 O ALA A 97 34.780 4.375 7.326 1.00 16.72 O +ATOM 1548 CB ALA A 97 35.880 1.277 7.505 1.00 9.70 C +ATOM 1549 H ALA A 97 33.848 0.318 6.351 1.00 12.09 H +ATOM 1550 HA ALA A 97 34.243 2.234 8.459 1.00 12.23 H +ATOM 1551 HB1 ALA A 97 36.611 1.873 8.052 1.00 9.70 H +ATOM 1552 HB2 ALA A 97 35.784 0.323 8.025 1.00 9.70 H +ATOM 1553 HB3 ALA A 97 36.292 1.081 6.516 1.00 9.70 H +ATOM 1554 N ALA A 98 34.528 3.313 5.336 1.00 12.70 N +ATOM 1555 CA ALA A 98 34.448 4.510 4.492 1.00 11.80 C +ATOM 1556 C ALA A 98 33.182 5.352 4.741 1.00 19.49 C +ATOM 1557 O ALA A 98 33.255 6.576 4.652 1.00 16.39 O +ATOM 1558 CB ALA A 98 34.559 4.102 3.016 1.00 10.43 C +ATOM 1559 H ALA A 98 34.422 2.425 4.866 1.00 12.70 H +ATOM 1560 HA ALA A 98 35.301 5.147 4.729 1.00 11.80 H +ATOM 1561 HB1 ALA A 98 34.568 4.972 2.360 1.00 10.43 H +ATOM 1562 HB2 ALA A 98 35.483 3.557 2.838 1.00 10.43 H +ATOM 1563 HB3 ALA A 98 33.733 3.463 2.706 1.00 10.43 H +ATOM 1564 N ALA A 99 32.064 4.688 5.084 1.00 10.22 N +ATOM 1565 CA ALA A 99 30.801 5.320 5.464 1.00 10.61 C +ATOM 1566 C ALA A 99 30.867 6.045 6.819 1.00 11.60 C +ATOM 1567 O ALA A 99 30.362 7.164 6.918 1.00 16.32 O +ATOM 1568 CB ALA A 99 29.685 4.266 5.439 1.00 13.70 C +ATOM 1569 H ALA A 99 32.082 3.678 5.115 1.00 10.22 H +ATOM 1570 HA ALA A 99 30.565 6.080 4.720 1.00 10.61 H +ATOM 1571 HB1 ALA A 99 28.738 4.675 5.785 1.00 13.70 H +ATOM 1572 HB2 ALA A 99 29.531 3.884 4.429 1.00 13.70 H +ATOM 1573 HB3 ALA A 99 29.914 3.418 6.080 1.00 13.70 H +ATOM 1574 N ILE A 100 31.529 5.426 7.814 1.00 12.58 N +ATOM 1575 CA ILE A 100 31.789 6.029 9.126 1.00 10.80 C +ATOM 1576 C ILE A 100 32.771 7.213 9.031 1.00 19.53 C +ATOM 1577 O ILE A 100 32.573 8.196 9.740 1.00 18.59 O +ATOM 1578 CB ILE A 100 32.330 4.996 10.161 1.00 15.60 C +ATOM 1579 CG1 ILE A 100 31.300 3.881 10.437 1.00 10.92 C +ATOM 1580 CG2 ILE A 100 32.777 5.614 11.511 1.00 13.67 C +ATOM 1581 CD1 ILE A 100 31.953 2.575 10.912 1.00 11.84 C +ATOM 1582 H ILE A 100 31.908 4.501 7.661 1.00 12.58 H +ATOM 1583 HA ILE A 100 30.846 6.422 9.508 1.00 10.80 H +ATOM 1584 HB ILE A 100 33.201 4.520 9.711 1.00 15.60 H +ATOM 1585 HG11 ILE A 100 30.721 3.661 9.542 1.00 10.92 H +ATOM 1586 HG12 ILE A 100 30.567 4.225 11.166 1.00 10.92 H +ATOM 1587 HG21 ILE A 100 33.039 4.851 12.242 1.00 13.67 H +ATOM 1588 HG22 ILE A 100 33.653 6.254 11.410 1.00 13.67 H +ATOM 1589 HG23 ILE A 100 31.976 6.211 11.950 1.00 13.67 H +ATOM 1590 HD11 ILE A 100 31.217 1.781 11.002 1.00 11.84 H +ATOM 1591 HD12 ILE A 100 32.711 2.239 10.206 1.00 11.84 H +ATOM 1592 HD13 ILE A 100 32.431 2.687 11.884 1.00 11.84 H +ATOM 1593 N ASN A 101 33.770 7.112 8.135 1.00 14.84 N +ATOM 1594 CA ASN A 101 34.758 8.152 7.839 1.00 11.62 C +ATOM 1595 C ASN A 101 34.114 9.462 7.345 1.00 19.79 C +ATOM 1596 O ASN A 101 34.478 10.526 7.849 1.00 18.73 O +ATOM 1597 CB ASN A 101 35.776 7.612 6.809 1.00 10.84 C +ATOM 1598 CG ASN A 101 37.097 8.381 6.781 1.00 15.63 C +ATOM 1599 OD1 ASN A 101 37.130 9.583 6.527 1.00 18.55 O +ATOM 1600 ND2 ASN A 101 38.203 7.681 7.019 1.00 12.12 N +ATOM 1601 H ASN A 101 33.863 6.257 7.603 1.00 14.84 H +ATOM 1602 HA ASN A 101 35.288 8.410 8.759 1.00 11.62 H +ATOM 1603 HB1 ASN A 101 35.358 7.588 5.803 1.00 10.84 H +ATOM 1604 HB2 ASN A 101 36.017 6.580 7.058 1.00 10.84 H +ATOM 1605 HD22 ASN A 101 39.105 8.146 6.963 1.00 12.12 H +ATOM 1606 HD21 ASN A 101 38.163 6.691 7.213 1.00 12.12 H +ATOM 1607 N MET A 102 33.156 9.357 6.404 1.00 11.67 N +ATOM 1608 CA MET A 102 32.381 10.493 5.898 1.00 15.76 C +ATOM 1609 C MET A 102 31.565 11.190 6.998 1.00 16.45 C +ATOM 1610 O MET A 102 31.644 12.412 7.108 1.00 15.82 O +ATOM 1611 CB MET A 102 31.451 10.066 4.743 1.00 20.97 C +ATOM 1612 CG MET A 102 32.163 9.777 3.416 1.00 21.80 C +ATOM 1613 SD MET A 102 31.033 9.597 2.005 1.00 24.03 S +ATOM 1614 CE MET A 102 30.595 11.327 1.681 1.00 20.46 C +ATOM 1615 H MET A 102 32.915 8.447 6.036 1.00 11.67 H +ATOM 1616 HA MET A 102 33.091 11.228 5.513 1.00 15.76 H +ATOM 1617 HB1 MET A 102 30.724 10.853 4.559 1.00 20.97 H +ATOM 1618 HB2 MET A 102 30.868 9.192 5.037 1.00 20.97 H +ATOM 1619 HG1 MET A 102 32.740 8.859 3.505 1.00 21.80 H +ATOM 1620 HG2 MET A 102 32.873 10.572 3.184 1.00 21.80 H +ATOM 1621 HE1 MET A 102 29.935 11.390 0.817 1.00 20.46 H +ATOM 1622 HE2 MET A 102 30.080 11.771 2.532 1.00 20.46 H +ATOM 1623 HE3 MET A 102 31.489 11.913 1.471 1.00 20.46 H +ATOM 1624 N VAL A 103 30.815 10.409 7.796 1.00 15.38 N +ATOM 1625 CA VAL A 103 29.960 10.919 8.874 1.00 20.09 C +ATOM 1626 C VAL A 103 30.754 11.518 10.052 1.00 25.46 C +ATOM 1627 O VAL A 103 30.281 12.482 10.651 1.00 27.04 O +ATOM 1628 CB VAL A 103 28.971 9.826 9.377 1.00 14.00 C +ATOM 1629 CG1 VAL A 103 28.210 10.157 10.680 1.00 25.01 C +ATOM 1630 CG2 VAL A 103 27.955 9.504 8.269 1.00 20.89 C +ATOM 1631 H VAL A 103 30.807 9.408 7.652 1.00 15.38 H +ATOM 1632 HA VAL A 103 29.368 11.736 8.456 1.00 20.09 H +ATOM 1633 HB VAL A 103 29.541 8.915 9.566 1.00 14.00 H +ATOM 1634 HG11 VAL A 103 27.458 9.400 10.901 1.00 25.01 H +ATOM 1635 HG12 VAL A 103 28.873 10.193 11.545 1.00 25.01 H +ATOM 1636 HG13 VAL A 103 27.697 11.116 10.606 1.00 25.01 H +ATOM 1637 HG21 VAL A 103 27.253 8.735 8.577 1.00 20.89 H +ATOM 1638 HG22 VAL A 103 27.373 10.385 7.998 1.00 20.89 H +ATOM 1639 HG23 VAL A 103 28.454 9.150 7.370 1.00 20.89 H +ATOM 1640 N PHE A 104 31.959 10.988 10.323 1.00 19.14 N +ATOM 1641 CA PHE A 104 32.907 11.537 11.293 1.00 13.21 C +ATOM 1642 C PHE A 104 33.401 12.937 10.872 1.00 26.63 C +ATOM 1643 O PHE A 104 33.481 13.818 11.726 1.00 22.02 O +ATOM 1644 CB PHE A 104 34.076 10.542 11.475 1.00 18.09 C +ATOM 1645 CG PHE A 104 35.060 10.846 12.594 1.00 14.36 C +ATOM 1646 CD1 PHE A 104 36.038 11.855 12.453 1.00 14.41 C +ATOM 1647 CD2 PHE A 104 34.933 10.190 13.836 1.00 14.69 C +ATOM 1648 CE1 PHE A 104 36.869 12.173 13.520 1.00 17.24 C +ATOM 1649 CE2 PHE A 104 35.807 10.490 14.871 1.00 16.70 C +ATOM 1650 CZ PHE A 104 36.758 11.488 14.720 1.00 18.66 C +ATOM 1651 H PHE A 104 32.274 10.178 9.803 1.00 19.14 H +ATOM 1652 HA PHE A 104 32.387 11.630 12.249 1.00 13.21 H +ATOM 1653 HB1 PHE A 104 34.631 10.459 10.541 1.00 18.09 H +ATOM 1654 HB2 PHE A 104 33.673 9.546 11.664 1.00 18.09 H +ATOM 1655 HD1 PHE A 104 36.134 12.391 11.522 1.00 14.41 H +ATOM 1656 HD2 PHE A 104 34.178 9.431 13.980 1.00 14.69 H +ATOM 1657 HE1 PHE A 104 37.604 12.957 13.423 1.00 17.24 H +ATOM 1658 HE2 PHE A 104 35.736 9.948 15.800 1.00 16.70 H +ATOM 1659 HZ PHE A 104 37.409 11.734 15.546 1.00 18.66 H +ATOM 1660 N GLN A 105 33.707 13.111 9.572 1.00 19.39 N +ATOM 1661 CA GLN A 105 34.214 14.360 9.006 1.00 23.77 C +ATOM 1662 C GLN A 105 33.153 15.471 8.927 1.00 23.01 C +ATOM 1663 O GLN A 105 33.402 16.559 9.444 1.00 20.36 O +ATOM 1664 CB GLN A 105 34.859 14.102 7.625 1.00 14.69 C +ATOM 1665 CG GLN A 105 35.486 15.367 6.992 1.00 18.90 C +ATOM 1666 CD GLN A 105 36.194 15.121 5.660 1.00 21.15 C +ATOM 1667 OE1 GLN A 105 36.200 14.011 5.133 1.00 24.98 O +ATOM 1668 NE2 GLN A 105 36.794 16.176 5.104 1.00 20.42 N +ATOM 1669 H GLN A 105 33.613 12.336 8.929 1.00 19.39 H +ATOM 1670 HA GLN A 105 35.008 14.713 9.668 1.00 23.77 H +ATOM 1671 HB1 GLN A 105 34.119 13.678 6.943 1.00 14.69 H +ATOM 1672 HB2 GLN A 105 35.627 13.339 7.736 1.00 14.69 H +ATOM 1673 HG1 GLN A 105 36.205 15.803 7.687 1.00 18.90 H +ATOM 1674 HG2 GLN A 105 34.724 16.125 6.811 1.00 18.90 H +ATOM 1675 HE22 GLN A 105 37.265 16.094 4.213 1.00 20.42 H +ATOM 1676 HE21 GLN A 105 36.767 17.076 5.562 1.00 20.42 H +ATOM 1677 N MET A 106 32.032 15.198 8.234 1.00 20.44 N +ATOM 1678 CA MET A 106 31.082 16.229 7.793 1.00 15.04 C +ATOM 1679 C MET A 106 29.687 16.110 8.436 1.00 27.88 C +ATOM 1680 O MET A 106 28.801 16.876 8.057 1.00 25.88 O +ATOM 1681 CB MET A 106 31.064 16.257 6.244 1.00 19.27 C +ATOM 1682 CG MET A 106 30.191 15.197 5.551 1.00 27.03 C +ATOM 1683 SD MET A 106 30.532 14.978 3.784 1.00 46.54 S +ATOM 1684 CE MET A 106 32.033 13.972 3.886 1.00 50.12 C +ATOM 1685 H MET A 106 31.895 14.270 7.853 1.00 20.44 H +ATOM 1686 HA MET A 106 31.447 17.208 8.106 1.00 15.04 H +ATOM 1687 HB1 MET A 106 32.086 16.206 5.867 1.00 19.27 H +ATOM 1688 HB2 MET A 106 30.699 17.236 5.929 1.00 19.27 H +ATOM 1689 HG1 MET A 106 29.139 15.464 5.649 1.00 27.03 H +ATOM 1690 HG2 MET A 106 30.304 14.236 6.043 1.00 27.03 H +ATOM 1691 HE1 MET A 106 32.345 13.676 2.887 1.00 50.12 H +ATOM 1692 HE2 MET A 106 32.847 14.520 4.361 1.00 50.12 H +ATOM 1693 HE3 MET A 106 31.842 13.068 4.459 1.00 50.12 H +ATOM 1694 N GLY A 107 29.509 15.190 9.402 1.00 20.92 N +ATOM 1695 CA GLY A 107 28.256 14.985 10.135 1.00 19.11 C +ATOM 1696 C GLY A 107 27.229 14.213 9.292 1.00 15.72 C +ATOM 1697 O GLY A 107 27.346 14.126 8.069 1.00 26.01 O +ATOM 1698 H GLY A 107 30.283 14.593 9.658 1.00 20.92 H +ATOM 1699 HA1 GLY A 107 27.832 15.943 10.438 1.00 19.11 H +ATOM 1700 HA2 GLY A 107 28.471 14.430 11.048 1.00 19.11 H +ATOM 1701 N GLH A 108 26.197 13.659 9.952 1.00 26.59 N +ATOM 1702 CA GLH A 108 25.182 12.834 9.289 1.00 35.89 C +ATOM 1703 C GLH A 108 24.238 13.620 8.363 1.00 39.35 C +ATOM 1704 O GLH A 108 23.752 13.028 7.403 1.00 32.42 O +ATOM 1705 CB GLH A 108 24.413 11.978 10.316 1.00 39.28 C +ATOM 1706 CG GLH A 108 23.281 12.669 11.113 1.00 61.51 C +ATOM 1707 CD GLH A 108 22.370 11.643 11.783 1.00 96.62 C +ATOM 1708 OE1 GLH A 108 21.143 11.662 11.731 1.00100.00 O +ATOM 1709 OE2 GLH A 108 23.079 10.686 12.433 1.00 84.48 O +ATOM 1710 H GLH A 108 26.126 13.748 10.955 1.00 26.59 H +ATOM 1711 HA GLH A 108 25.722 12.130 8.650 1.00 35.89 H +ATOM 1712 HB1 GLH A 108 25.135 11.546 11.011 1.00 39.28 H +ATOM 1713 HB2 GLH A 108 23.997 11.119 9.791 1.00 39.28 H +ATOM 1714 HG1 GLH A 108 22.642 13.278 10.475 1.00 61.51 H +ATOM 1715 HG2 GLH A 108 23.699 13.335 11.868 1.00 61.51 H +ATOM 1716 HE2 GLH A 108 22.515 9.996 12.792 1.00 84.48 H +ATOM 1717 N THR A 109 24.003 14.915 8.647 1.00 25.62 N +ATOM 1718 CA THR A 109 23.192 15.798 7.801 1.00 45.56 C +ATOM 1719 C THR A 109 23.899 16.111 6.469 1.00 48.67 C +ATOM 1720 O THR A 109 23.240 16.116 5.429 1.00 61.56 O +ATOM 1721 CB THR A 109 22.869 17.146 8.505 1.00 51.76 C +ATOM 1722 OG1 THR A 109 22.139 16.885 9.687 1.00 43.74 O +ATOM 1723 CG2 THR A 109 22.046 18.148 7.670 1.00 61.31 C +ATOM 1724 H THR A 109 24.444 15.336 9.451 1.00 25.62 H +ATOM 1725 HA THR A 109 22.252 15.289 7.577 1.00 45.56 H +ATOM 1726 HB THR A 109 23.800 17.630 8.805 1.00 51.76 H +ATOM 1727 HG1 THR A 109 22.679 16.357 10.278 1.00 43.74 H +ATOM 1728 HG21 THR A 109 21.758 19.011 8.271 1.00 61.31 H +ATOM 1729 HG22 THR A 109 22.606 18.531 6.818 1.00 61.31 H +ATOM 1730 HG23 THR A 109 21.131 17.690 7.292 1.00 61.31 H +ATOM 1731 N GLY A 110 25.228 16.319 6.533 1.00 33.86 N +ATOM 1732 CA GLY A 110 26.087 16.579 5.382 1.00 55.47 C +ATOM 1733 C GLY A 110 26.104 15.377 4.432 1.00 36.88 C +ATOM 1734 O GLY A 110 25.872 15.563 3.240 1.00 43.16 O +ATOM 1735 H GLY A 110 25.689 16.267 7.430 1.00 33.86 H +ATOM 1736 HA1 GLY A 110 27.100 16.781 5.728 1.00 55.47 H +ATOM 1737 HA2 GLY A 110 25.743 17.471 4.855 1.00 55.47 H +ATOM 1738 N VAL A 111 26.318 14.157 4.963 1.00 40.30 N +ATOM 1739 CA VAL A 111 26.358 12.921 4.175 1.00 28.62 C +ATOM 1740 C VAL A 111 24.971 12.473 3.669 1.00 46.29 C +ATOM 1741 O VAL A 111 24.896 11.941 2.565 1.00 25.02 O +ATOM 1742 CB VAL A 111 26.996 11.735 4.946 1.00 25.41 C +ATOM 1743 CG1 VAL A 111 27.122 10.455 4.093 1.00 36.74 C +ATOM 1744 CG2 VAL A 111 28.389 12.099 5.470 1.00 28.84 C +ATOM 1745 H VAL A 111 26.489 14.065 5.955 1.00 40.30 H +ATOM 1746 HA VAL A 111 26.979 13.114 3.298 1.00 28.62 H +ATOM 1747 HB VAL A 111 26.379 11.498 5.815 1.00 25.41 H +ATOM 1748 HG11 VAL A 111 27.790 9.744 4.569 1.00 36.74 H +ATOM 1749 HG12 VAL A 111 26.167 9.953 3.942 1.00 36.74 H +ATOM 1750 HG13 VAL A 111 27.545 10.675 3.112 1.00 36.74 H +ATOM 1751 HG21 VAL A 111 28.846 11.252 5.977 1.00 28.84 H +ATOM 1752 HG22 VAL A 111 29.046 12.404 4.656 1.00 28.84 H +ATOM 1753 HG23 VAL A 111 28.358 12.915 6.184 1.00 28.84 H +ATOM 1754 N ALA A 112 23.895 12.737 4.434 1.00 42.64 N +ATOM 1755 CA ALA A 112 22.511 12.493 4.009 1.00 47.51 C +ATOM 1756 C ALA A 112 22.075 13.332 2.789 1.00100.00 C +ATOM 1757 O ALA A 112 21.146 12.924 2.092 1.00 55.37 O +ATOM 1758 CB ALA A 112 21.557 12.704 5.194 1.00 49.99 C +ATOM 1759 H ALA A 112 24.015 13.166 5.341 1.00 42.64 H +ATOM 1760 HA ALA A 112 22.437 11.444 3.714 1.00 47.51 H +ATOM 1761 HB1 ALA A 112 20.516 12.567 4.898 1.00 49.99 H +ATOM 1762 HB2 ALA A 112 21.759 11.984 5.988 1.00 49.99 H +ATOM 1763 HB3 ALA A 112 21.654 13.705 5.614 1.00 49.99 H +ATOM 1764 N GLY A 113 22.783 14.446 2.524 1.00 29.32 N +ATOM 1765 CA GLY A 113 22.608 15.291 1.344 1.00 53.98 C +ATOM 1766 C GLY A 113 23.210 14.673 0.066 1.00100.00 C +ATOM 1767 O GLY A 113 22.846 15.116 -1.022 1.00 55.73 O +ATOM 1768 H GLY A 113 23.528 14.707 3.156 1.00 29.32 H +ATOM 1769 HA1 GLY A 113 23.095 16.248 1.531 1.00 53.98 H +ATOM 1770 HA2 GLY A 113 21.548 15.499 1.189 1.00 53.98 H +ATOM 1771 N PHE A 114 24.080 13.647 0.170 1.00 38.08 N +ATOM 1772 CA PHE A 114 24.666 12.898 -0.955 1.00 20.64 C +ATOM 1773 C PHE A 114 23.703 11.822 -1.507 1.00 29.87 C +ATOM 1774 O PHE A 114 24.131 10.699 -1.768 1.00 24.83 O +ATOM 1775 CB PHE A 114 26.040 12.287 -0.559 1.00 18.14 C +ATOM 1776 CG PHE A 114 27.225 13.227 -0.437 1.00 31.89 C +ATOM 1777 CD1 PHE A 114 27.261 14.215 0.565 1.00 43.75 C +ATOM 1778 CD2 PHE A 114 28.325 13.103 -1.315 1.00 38.12 C +ATOM 1779 CE1 PHE A 114 28.370 15.039 0.693 1.00 29.74 C +ATOM 1780 CE2 PHE A 114 29.430 13.929 -1.167 1.00 28.63 C +ATOM 1781 CZ PHE A 114 29.453 14.892 -0.166 1.00 25.59 C +ATOM 1782 H PHE A 114 24.326 13.306 1.090 1.00 38.08 H +ATOM 1783 HA PHE A 114 24.847 13.589 -1.781 1.00 20.64 H +ATOM 1784 HB1 PHE A 114 26.343 11.550 -1.294 1.00 18.14 H +ATOM 1785 HB2 PHE A 114 25.956 11.724 0.368 1.00 18.14 H +ATOM 1786 HD1 PHE A 114 26.430 14.317 1.241 1.00 43.75 H +ATOM 1787 HD2 PHE A 114 28.321 12.358 -2.096 1.00 38.12 H +ATOM 1788 HE1 PHE A 114 28.395 15.789 1.470 1.00 29.74 H +ATOM 1789 HE2 PHE A 114 30.275 13.823 -1.832 1.00 28.63 H +ATOM 1790 HZ PHE A 114 30.317 15.531 -0.054 1.00 25.59 H +ATOM 1791 N THR A 115 22.417 12.175 -1.676 1.00 19.39 N +ATOM 1792 CA THR A 115 21.298 11.299 -2.051 1.00 17.42 C +ATOM 1793 C THR A 115 21.567 10.386 -3.266 1.00 29.53 C +ATOM 1794 O THR A 115 21.211 9.208 -3.224 1.00 21.55 O +ATOM 1795 CB THR A 115 20.027 12.141 -2.360 1.00 31.28 C +ATOM 1796 OG1 THR A 115 19.667 12.889 -1.214 1.00 43.21 O +ATOM 1797 CG2 THR A 115 18.781 11.347 -2.800 1.00 29.68 C +ATOM 1798 H THR A 115 22.166 13.131 -1.463 1.00 19.39 H +ATOM 1799 HA THR A 115 21.095 10.657 -1.192 1.00 17.42 H +ATOM 1800 HB THR A 115 20.261 12.866 -3.143 1.00 31.28 H +ATOM 1801 HG1 THR A 115 20.366 13.516 -1.013 1.00 43.21 H +ATOM 1802 HG21 THR A 115 17.908 11.998 -2.870 1.00 29.68 H +ATOM 1803 HG22 THR A 115 18.909 10.889 -3.781 1.00 29.68 H +ATOM 1804 HG23 THR A 115 18.546 10.555 -2.087 1.00 29.68 H +ATOM 1805 N ASN A 116 22.207 10.941 -4.310 1.00 20.83 N +ATOM 1806 CA ASN A 116 22.499 10.230 -5.555 1.00 23.34 C +ATOM 1807 C ASN A 116 23.675 9.248 -5.418 1.00 20.98 C +ATOM 1808 O ASN A 116 23.589 8.161 -5.987 1.00 17.39 O +ATOM 1809 CB ASN A 116 22.730 11.228 -6.715 1.00 21.56 C +ATOM 1810 CG ASN A 116 21.592 12.231 -6.968 1.00 28.62 C +ATOM 1811 OD1 ASN A 116 21.851 13.345 -7.414 1.00 49.06 O +ATOM 1812 ND2 ASN A 116 20.336 11.862 -6.700 1.00 22.96 N +ATOM 1813 H ASN A 116 22.489 11.910 -4.264 1.00 20.83 H +ATOM 1814 HA ASN A 116 21.630 9.620 -5.803 1.00 23.34 H +ATOM 1815 HB1 ASN A 116 22.901 10.683 -7.645 1.00 21.56 H +ATOM 1816 HB2 ASN A 116 23.638 11.800 -6.526 1.00 21.56 H +ATOM 1817 HD22 ASN A 116 19.579 12.510 -6.868 1.00 22.96 H +ATOM 1818 HD21 ASN A 116 20.137 10.961 -6.294 1.00 22.96 H +ATOM 1819 N SER A 117 24.715 9.606 -4.641 1.00 18.36 N +ATOM 1820 CA SER A 117 25.838 8.716 -4.321 1.00 15.59 C +ATOM 1821 C SER A 117 25.400 7.544 -3.431 1.00 17.44 C +ATOM 1822 O SER A 117 25.813 6.418 -3.691 1.00 19.29 O +ATOM 1823 CB SER A 117 26.961 9.478 -3.596 1.00 15.80 C +ATOM 1824 OG SER A 117 27.575 10.436 -4.428 1.00 23.33 O +ATOM 1825 H SER A 117 24.714 10.505 -4.181 1.00 18.36 H +ATOM 1826 HA SER A 117 26.237 8.308 -5.252 1.00 15.59 H +ATOM 1827 HB1 SER A 117 27.734 8.779 -3.273 1.00 15.80 H +ATOM 1828 HB2 SER A 117 26.586 9.960 -2.698 1.00 15.80 H +ATOM 1829 HG SER A 117 28.336 10.799 -3.967 1.00 23.33 H +ATOM 1830 N LEU A 118 24.554 7.832 -2.425 1.00 21.74 N +ATOM 1831 CA LEU A 118 23.960 6.865 -1.498 1.00 23.84 C +ATOM 1832 C LEU A 118 23.120 5.791 -2.210 1.00 20.18 C +ATOM 1833 O LEU A 118 23.193 4.625 -1.822 1.00 19.59 O +ATOM 1834 CB LEU A 118 23.100 7.620 -0.457 1.00 21.21 C +ATOM 1835 CG LEU A 118 23.897 8.416 0.599 1.00 40.05 C +ATOM 1836 CD1 LEU A 118 22.945 9.269 1.454 1.00 27.80 C +ATOM 1837 CD2 LEU A 118 24.789 7.521 1.478 1.00 17.17 C +ATOM 1838 H LEU A 118 24.275 8.795 -2.283 1.00 21.74 H +ATOM 1839 HA LEU A 118 24.777 6.348 -0.992 1.00 23.84 H +ATOM 1840 HB1 LEU A 118 22.441 6.926 0.061 1.00 21.21 H +ATOM 1841 HB2 LEU A 118 22.429 8.301 -0.982 1.00 21.21 H +ATOM 1842 HG LEU A 118 24.567 9.105 0.090 1.00 40.05 H +ATOM 1843 HD11 LEU A 118 23.460 9.699 2.312 1.00 27.80 H +ATOM 1844 HD12 LEU A 118 22.538 10.100 0.877 1.00 27.80 H +ATOM 1845 HD13 LEU A 118 22.106 8.682 1.830 1.00 27.80 H +ATOM 1846 HD21 LEU A 118 24.704 7.762 2.537 1.00 17.17 H +ATOM 1847 HD22 LEU A 118 24.536 6.467 1.376 1.00 17.17 H +ATOM 1848 HD23 LEU A 118 25.838 7.635 1.207 1.00 17.17 H +ATOM 1849 N ARG A 119 22.380 6.196 -3.259 1.00 17.40 N +ATOM 1850 CA ARG A 119 21.613 5.294 -4.117 1.00 27.08 C +ATOM 1851 C ARG A 119 22.523 4.361 -4.940 1.00 28.08 C +ATOM 1852 O ARG A 119 22.256 3.162 -4.973 1.00 19.46 O +ATOM 1853 CB ARG A 119 20.658 6.110 -5.013 1.00 20.78 C +ATOM 1854 CG ARG A 119 19.588 5.245 -5.715 1.00 41.04 C +ATOM 1855 CD ARG A 119 18.785 5.971 -6.807 1.00100.00 C +ATOM 1856 NE ARG A 119 19.610 6.258 -7.999 1.00100.00 N +ATOM 1857 CZ ARG A 119 20.124 7.434 -8.412 1.00100.00 C +ATOM 1858 NH1 ARG A 119 19.907 8.588 -7.766 1.00100.00 N +ATOM 1859 NH2 ARG A 119 20.882 7.453 -9.515 1.00100.00 N1+ +ATOM 1860 H ARG A 119 22.365 7.175 -3.509 1.00 17.40 H +ATOM 1861 HA ARG A 119 21.002 4.674 -3.458 1.00 27.08 H +ATOM 1862 HB1 ARG A 119 21.242 6.670 -5.744 1.00 20.78 H +ATOM 1863 HB2 ARG A 119 20.142 6.856 -4.408 1.00 20.78 H +ATOM 1864 HG1 ARG A 119 18.906 4.807 -4.985 1.00 41.04 H +ATOM 1865 HG2 ARG A 119 20.078 4.391 -6.180 1.00 41.04 H +ATOM 1866 HD1 ARG A 119 18.401 6.905 -6.397 1.00100.00 H +ATOM 1867 HD2 ARG A 119 17.903 5.392 -7.083 1.00100.00 H +ATOM 1868 HE ARG A 119 19.856 5.436 -8.534 1.00100.00 H +ATOM 1869 HH12 ARG A 119 20.284 9.454 -8.122 1.00100.00 H +ATOM 1870 HH11 ARG A 119 19.326 8.594 -6.940 1.00100.00 H +ATOM 1871 HH22 ARG A 119 21.277 8.319 -9.852 1.00100.00 H +ATOM 1872 HH21 ARG A 119 21.070 6.599 -10.021 1.00100.00 H +ATOM 1873 N MET A 120 23.588 4.915 -5.549 1.00 19.07 N +ATOM 1874 CA MET A 120 24.587 4.167 -6.323 1.00 21.09 C +ATOM 1875 C MET A 120 25.400 3.177 -5.470 1.00 12.69 C +ATOM 1876 O MET A 120 25.685 2.084 -5.955 1.00 19.29 O +ATOM 1877 CB MET A 120 25.535 5.134 -7.058 1.00 21.77 C +ATOM 1878 CG MET A 120 24.864 5.979 -8.148 1.00 24.00 C +ATOM 1879 SD MET A 120 25.930 7.322 -8.730 1.00 28.61 S +ATOM 1880 CE MET A 120 24.705 8.385 -9.531 1.00 23.36 C +ATOM 1881 H MET A 120 23.745 5.911 -5.467 1.00 19.07 H +ATOM 1882 HA MET A 120 24.052 3.585 -7.077 1.00 21.09 H +ATOM 1883 HB1 MET A 120 26.335 4.565 -7.532 1.00 21.77 H +ATOM 1884 HB2 MET A 120 26.024 5.792 -6.338 1.00 21.77 H +ATOM 1885 HG1 MET A 120 23.931 6.406 -7.786 1.00 24.00 H +ATOM 1886 HG2 MET A 120 24.601 5.350 -9.000 1.00 24.00 H +ATOM 1887 HE1 MET A 120 25.190 9.266 -9.951 1.00 23.36 H +ATOM 1888 HE2 MET A 120 24.204 7.846 -10.335 1.00 23.36 H +ATOM 1889 HE3 MET A 120 23.957 8.713 -8.809 1.00 23.36 H +ATOM 1890 N LEU A 121 25.727 3.554 -4.220 1.00 19.43 N +ATOM 1891 CA LEU A 121 26.403 2.702 -3.238 1.00 23.03 C +ATOM 1892 C LEU A 121 25.542 1.496 -2.830 1.00 16.95 C +ATOM 1893 O LEU A 121 26.073 0.387 -2.807 1.00 18.39 O +ATOM 1894 CB LEU A 121 26.818 3.527 -1.999 1.00 18.77 C +ATOM 1895 CG LEU A 121 28.021 4.469 -2.234 1.00 18.13 C +ATOM 1896 CD1 LEU A 121 28.159 5.499 -1.093 1.00 15.21 C +ATOM 1897 CD2 LEU A 121 29.337 3.706 -2.467 1.00 16.85 C +ATOM 1898 H LEU A 121 25.481 4.484 -3.906 1.00 19.43 H +ATOM 1899 HA LEU A 121 27.302 2.303 -3.711 1.00 23.03 H +ATOM 1900 HB1 LEU A 121 27.060 2.865 -1.165 1.00 18.77 H +ATOM 1901 HB2 LEU A 121 25.954 4.108 -1.669 1.00 18.77 H +ATOM 1902 HG LEU A 121 27.829 5.038 -3.141 1.00 18.13 H +ATOM 1903 HD11 LEU A 121 28.192 6.513 -1.493 1.00 15.21 H +ATOM 1904 HD12 LEU A 121 27.321 5.457 -0.397 1.00 15.21 H +ATOM 1905 HD13 LEU A 121 29.067 5.351 -0.509 1.00 15.21 H +ATOM 1906 HD21 LEU A 121 30.203 4.326 -2.234 1.00 16.85 H +ATOM 1907 HD22 LEU A 121 29.399 2.812 -1.848 1.00 16.85 H +ATOM 1908 HD23 LEU A 121 29.438 3.403 -3.509 1.00 16.85 H +ATOM 1909 N GLN A 122 24.238 1.714 -2.567 1.00 15.66 N +ATOM 1910 CA GLN A 122 23.279 0.647 -2.256 1.00 24.95 C +ATOM 1911 C GLN A 122 23.037 -0.317 -3.435 1.00 32.45 C +ATOM 1912 O GLN A 122 22.917 -1.521 -3.211 1.00 24.38 O +ATOM 1913 CB GLN A 122 21.971 1.242 -1.687 1.00 14.11 C +ATOM 1914 CG GLN A 122 20.910 0.174 -1.327 1.00 22.59 C +ATOM 1915 CD GLN A 122 19.776 0.653 -0.416 1.00100.00 C +ATOM 1916 OE1 GLN A 122 19.149 -0.163 0.255 1.00 44.87 O +ATOM 1917 NE2 GLN A 122 19.489 1.956 -0.384 1.00100.00 N +ATOM 1918 H GLN A 122 23.869 2.655 -2.606 1.00 15.66 H +ATOM 1919 HA GLN A 122 23.729 0.054 -1.460 1.00 24.95 H +ATOM 1920 HB1 GLN A 122 21.551 1.963 -2.391 1.00 14.11 H +ATOM 1921 HB2 GLN A 122 22.224 1.804 -0.790 1.00 14.11 H +ATOM 1922 HG1 GLN A 122 21.400 -0.655 -0.813 1.00 22.59 H +ATOM 1923 HG2 GLN A 122 20.465 -0.243 -2.230 1.00 22.59 H +ATOM 1924 HE22 GLN A 122 18.740 2.293 0.203 1.00100.00 H +ATOM 1925 HE21 GLN A 122 20.015 2.610 -0.945 1.00100.00 H +ATOM 1926 N GLN A 123 23.023 0.229 -4.662 1.00 19.90 N +ATOM 1927 CA GLN A 123 22.949 -0.515 -5.921 1.00 17.56 C +ATOM 1928 C GLN A 123 24.242 -1.262 -6.307 1.00 27.29 C +ATOM 1929 O GLN A 123 24.200 -2.057 -7.245 1.00 25.77 O +ATOM 1930 CB GLN A 123 22.528 0.452 -7.044 1.00 17.43 C +ATOM 1931 CG GLN A 123 21.035 0.819 -7.008 1.00 23.32 C +ATOM 1932 CD GLN A 123 20.670 1.770 -8.148 1.00 42.21 C +ATOM 1933 OE1 GLN A 123 21.058 2.936 -8.144 1.00 61.53 O +ATOM 1934 NE2 GLN A 123 19.920 1.275 -9.134 1.00 64.54 N +ATOM 1935 H GLN A 123 23.107 1.233 -4.750 1.00 19.90 H +ATOM 1936 HA GLN A 123 22.175 -1.278 -5.816 1.00 17.56 H +ATOM 1937 HB1 GLN A 123 22.741 0.003 -8.012 1.00 17.43 H +ATOM 1938 HB2 GLN A 123 23.138 1.355 -6.999 1.00 17.43 H +ATOM 1939 HG1 GLN A 123 20.776 1.293 -6.062 1.00 23.32 H +ATOM 1940 HG2 GLN A 123 20.428 -0.085 -7.073 1.00 23.32 H +ATOM 1941 HE22 GLN A 123 19.652 1.864 -9.909 1.00 64.54 H +ATOM 1942 HE21 GLN A 123 19.607 0.316 -9.109 1.00 64.54 H +ATOM 1943 N LYS A 124 25.354 -0.991 -5.598 1.00 14.68 N +ATOM 1944 CA LYS A 124 26.690 -1.565 -5.799 1.00 12.66 C +ATOM 1945 C LYS A 124 27.337 -1.176 -7.146 1.00 13.52 C +ATOM 1946 O LYS A 124 28.147 -1.930 -7.683 1.00 17.57 O +ATOM 1947 CB LYS A 124 26.693 -3.089 -5.529 1.00 28.07 C +ATOM 1948 CG LYS A 124 26.216 -3.441 -4.110 1.00 21.60 C +ATOM 1949 CD LYS A 124 26.446 -4.918 -3.749 1.00 17.75 C +ATOM 1950 CE LYS A 124 26.111 -5.256 -2.285 1.00 14.53 C +ATOM 1951 NZ LYS A 124 27.086 -4.682 -1.341 1.00 27.71 N1+ +ATOM 1952 H LYS A 124 25.288 -0.321 -4.845 1.00 14.68 H +ATOM 1953 HA LYS A 124 27.318 -1.095 -5.042 1.00 12.66 H +ATOM 1954 HB1 LYS A 124 27.707 -3.471 -5.656 1.00 28.07 H +ATOM 1955 HB2 LYS A 124 26.083 -3.617 -6.262 1.00 28.07 H +ATOM 1956 HG1 LYS A 124 25.154 -3.213 -4.012 1.00 21.60 H +ATOM 1957 HG2 LYS A 124 26.725 -2.796 -3.399 1.00 21.60 H +ATOM 1958 HD1 LYS A 124 27.475 -5.203 -3.974 1.00 17.75 H +ATOM 1959 HD2 LYS A 124 25.823 -5.534 -4.398 1.00 17.75 H +ATOM 1960 HE1 LYS A 124 26.111 -6.338 -2.150 1.00 14.53 H +ATOM 1961 HE2 LYS A 124 25.112 -4.903 -2.029 1.00 14.53 H +ATOM 1962 HZ1 LYS A 124 27.065 -3.673 -1.419 1.00 27.71 H +ATOM 1963 HZ2 LYS A 124 26.823 -4.933 -0.396 1.00 27.71 H +ATOM 1964 HZ3 LYS A 124 28.014 -5.026 -1.540 1.00 27.71 H +ATOM 1965 N ARG A 125 26.985 0.020 -7.644 1.00 17.33 N +ATOM 1966 CA ARG A 125 27.550 0.664 -8.826 1.00 19.48 C +ATOM 1967 C ARG A 125 28.760 1.498 -8.376 1.00 26.23 C +ATOM 1968 O ARG A 125 28.639 2.710 -8.203 1.00 15.71 O +ATOM 1969 CB ARG A 125 26.450 1.537 -9.466 1.00 21.29 C +ATOM 1970 CG ARG A 125 25.346 0.747 -10.186 1.00 27.26 C +ATOM 1971 CD ARG A 125 24.153 1.653 -10.545 1.00 31.44 C +ATOM 1972 NE ARG A 125 23.351 1.141 -11.671 1.00 70.52 N +ATOM 1973 CZ ARG A 125 22.521 0.081 -11.728 1.00100.00 C +ATOM 1974 NH1 ARG A 125 22.321 -0.744 -10.690 1.00100.00 N +ATOM 1975 NH2 ARG A 125 21.876 -0.159 -12.876 1.00 74.44 N1+ +ATOM 1976 H ARG A 125 26.330 0.584 -7.118 1.00 17.33 H +ATOM 1977 HA ARG A 125 27.889 -0.077 -9.553 1.00 19.48 H +ATOM 1978 HB1 ARG A 125 26.905 2.186 -10.212 1.00 21.29 H +ATOM 1979 HB2 ARG A 125 26.011 2.198 -8.717 1.00 21.29 H +ATOM 1980 HG1 ARG A 125 24.990 -0.012 -9.488 1.00 27.26 H +ATOM 1981 HG2 ARG A 125 25.735 0.208 -11.051 1.00 27.26 H +ATOM 1982 HD1 ARG A 125 24.456 2.687 -10.707 1.00 31.44 H +ATOM 1983 HD2 ARG A 125 23.469 1.677 -9.696 1.00 31.44 H +ATOM 1984 HE ARG A 125 23.503 1.652 -12.530 1.00 70.52 H +ATOM 1985 HH12 ARG A 125 21.706 -1.540 -10.773 1.00100.00 H +ATOM 1986 HH11 ARG A 125 22.824 -0.593 -9.827 1.00100.00 H +ATOM 1987 HH22 ARG A 125 21.252 -0.949 -12.959 1.00 74.44 H +ATOM 1988 HH21 ARG A 125 22.017 0.442 -13.675 1.00 74.44 H +ATOM 1989 N TRP A 126 29.888 0.812 -8.128 1.00 19.37 N +ATOM 1990 CA TRP A 126 31.044 1.357 -7.414 1.00 28.09 C +ATOM 1991 C TRP A 126 31.823 2.449 -8.160 1.00 26.44 C +ATOM 1992 O TRP A 126 32.179 3.445 -7.530 1.00 22.81 O +ATOM 1993 CB TRP A 126 31.978 0.217 -6.979 1.00 17.00 C +ATOM 1994 CG TRP A 126 31.352 -0.914 -6.223 1.00 16.42 C +ATOM 1995 CD1 TRP A 126 31.427 -2.217 -6.575 1.00 18.91 C +ATOM 1996 CD2 TRP A 126 30.572 -0.875 -4.987 1.00 19.54 C +ATOM 1997 NE1 TRP A 126 30.781 -2.989 -5.634 1.00 17.31 N +ATOM 1998 CE2 TRP A 126 30.245 -2.217 -4.625 1.00 16.98 C +ATOM 1999 CE3 TRP A 126 30.111 0.150 -4.125 1.00 14.67 C +ATOM 2000 CZ2 TRP A 126 29.528 -2.529 -3.458 1.00 14.21 C +ATOM 2001 CZ3 TRP A 126 29.361 -0.150 -2.970 1.00 20.97 C +ATOM 2002 CH2 TRP A 126 29.081 -1.486 -2.629 1.00 18.60 C +ATOM 2003 H TRP A 126 29.898 -0.186 -8.286 1.00 19.37 H +ATOM 2004 HA TRP A 126 30.651 1.821 -6.508 1.00 28.09 H +ATOM 2005 HB1 TRP A 126 32.764 0.613 -6.345 1.00 17.00 H +ATOM 2006 HB2 TRP A 126 32.477 -0.200 -7.855 1.00 17.00 H +ATOM 2007 HD1 TRP A 126 31.937 -2.585 -7.454 1.00 18.91 H +ATOM 2008 HE1 TRP A 126 30.722 -3.994 -5.704 1.00 17.31 H +ATOM 2009 HE3 TRP A 126 30.335 1.181 -4.352 1.00 14.67 H +ATOM 2010 HZ2 TRP A 126 29.315 -3.557 -3.209 1.00 14.21 H +ATOM 2011 HZ3 TRP A 126 29.010 0.645 -2.330 1.00 20.97 H +ATOM 2012 HH2 TRP A 126 28.525 -1.710 -1.732 1.00 18.60 H +ATOM 2013 N ASP A 127 32.058 2.267 -9.472 1.00 17.71 N +ATOM 2014 CA ASP A 127 32.721 3.268 -10.322 1.00 15.37 C +ATOM 2015 C ASP A 127 31.845 4.512 -10.546 1.00 15.93 C +ATOM 2016 O ASP A 127 32.382 5.618 -10.561 1.00 22.85 O +ATOM 2017 CB ASP A 127 33.218 2.726 -11.689 1.00 21.99 C +ATOM 2018 CG ASP A 127 34.319 1.647 -11.668 1.00 25.66 C +ATOM 2019 OD1 ASP A 127 34.710 1.177 -10.576 1.00 40.65 O +ATOM 2020 OD2 ASP A 127 34.763 1.299 -12.784 1.00 60.09 O1- +ATOM 2021 H ASP A 127 31.762 1.415 -9.926 1.00 17.71 H +ATOM 2022 HA ASP A 127 33.603 3.613 -9.779 1.00 15.37 H +ATOM 2023 HB1 ASP A 127 33.579 3.555 -12.302 1.00 21.99 H +ATOM 2024 HB2 ASP A 127 32.369 2.297 -12.223 1.00 21.99 H +ATOM 2025 N GLU A 128 30.522 4.317 -10.683 1.00 15.66 N +ATOM 2026 CA GLU A 128 29.543 5.395 -10.851 1.00 19.13 C +ATOM 2027 C GLU A 128 29.384 6.230 -9.570 1.00 31.74 C +ATOM 2028 O GLU A 128 29.339 7.456 -9.660 1.00 21.94 O +ATOM 2029 CB GLU A 128 28.185 4.825 -11.305 1.00 29.43 C +ATOM 2030 CG GLU A 128 28.274 3.906 -12.547 1.00 27.75 C +ATOM 2031 CD GLU A 128 26.931 3.316 -13.005 1.00100.00 C +ATOM 2032 OE1 GLU A 128 25.895 4.009 -12.883 1.00 66.11 O +ATOM 2033 OE2 GLU A 128 26.957 2.157 -13.476 1.00100.00 O1- +ATOM 2034 H GLU A 128 30.151 3.379 -10.653 1.00 15.66 H +ATOM 2035 HA GLU A 128 29.909 6.056 -11.639 1.00 19.13 H +ATOM 2036 HB1 GLU A 128 27.519 5.663 -11.520 1.00 29.43 H +ATOM 2037 HB2 GLU A 128 27.720 4.284 -10.480 1.00 29.43 H +ATOM 2038 HG1 GLU A 128 28.961 3.082 -12.349 1.00 27.75 H +ATOM 2039 HG2 GLU A 128 28.700 4.464 -13.382 1.00 27.75 H +ATOM 2040 N ALA A 129 29.352 5.552 -8.406 1.00 18.29 N +ATOM 2041 CA ALA A 129 29.347 6.164 -7.078 1.00 23.28 C +ATOM 2042 C ALA A 129 30.613 6.984 -6.802 1.00 15.56 C +ATOM 2043 O ALA A 129 30.494 8.079 -6.263 1.00 20.07 O +ATOM 2044 CB ALA A 129 29.174 5.083 -6.000 1.00 16.34 C +ATOM 2045 H ALA A 129 29.370 4.540 -8.425 1.00 18.29 H +ATOM 2046 HA ALA A 129 28.491 6.838 -7.024 1.00 23.28 H +ATOM 2047 HB1 ALA A 129 29.180 5.525 -5.003 1.00 16.34 H +ATOM 2048 HB2 ALA A 129 28.231 4.550 -6.112 1.00 16.34 H +ATOM 2049 HB3 ALA A 129 29.974 4.343 -6.037 1.00 16.34 H +ATOM 2050 N ALA A 130 31.784 6.460 -7.207 1.00 16.31 N +ATOM 2051 CA ALA A 130 33.085 7.116 -7.075 1.00 16.19 C +ATOM 2052 C ALA A 130 33.203 8.426 -7.873 1.00 31.29 C +ATOM 2053 O ALA A 130 33.756 9.394 -7.351 1.00 23.14 O +ATOM 2054 CB ALA A 130 34.191 6.126 -7.472 1.00 15.25 C +ATOM 2055 H ALA A 130 31.793 5.544 -7.635 1.00 16.31 H +ATOM 2056 HA ALA A 130 33.207 7.363 -6.019 1.00 16.19 H +ATOM 2057 HB1 ALA A 130 35.181 6.579 -7.405 1.00 15.25 H +ATOM 2058 HB2 ALA A 130 34.182 5.258 -6.815 1.00 15.25 H +ATOM 2059 HB3 ALA A 130 34.066 5.768 -8.493 1.00 15.25 H +ATOM 2060 N VAL A 131 32.641 8.441 -9.095 1.00 19.10 N +ATOM 2061 CA VAL A 131 32.553 9.622 -9.955 1.00 17.12 C +ATOM 2062 C VAL A 131 31.576 10.685 -9.404 1.00 29.02 C +ATOM 2063 O VAL A 131 31.908 11.869 -9.450 1.00 31.60 O +ATOM 2064 CB VAL A 131 32.169 9.225 -11.414 1.00 15.74 C +ATOM 2065 CG1 VAL A 131 31.690 10.378 -12.324 1.00 20.51 C +ATOM 2066 CG2 VAL A 131 33.341 8.500 -12.102 1.00 21.87 C +ATOM 2067 H VAL A 131 32.216 7.597 -9.454 1.00 19.10 H +ATOM 2068 HA VAL A 131 33.543 10.082 -9.981 1.00 17.12 H +ATOM 2069 HB VAL A 131 31.347 8.508 -11.357 1.00 15.74 H +ATOM 2070 HG11 VAL A 131 31.545 10.034 -13.348 1.00 20.51 H +ATOM 2071 HG12 VAL A 131 30.734 10.788 -11.997 1.00 20.51 H +ATOM 2072 HG13 VAL A 131 32.418 11.190 -12.350 1.00 20.51 H +ATOM 2073 HG21 VAL A 131 33.050 8.120 -13.082 1.00 21.87 H +ATOM 2074 HG22 VAL A 131 34.189 9.169 -12.243 1.00 21.87 H +ATOM 2075 HG23 VAL A 131 33.692 7.651 -11.517 1.00 21.87 H +ATOM 2076 N ASN A 132 30.419 10.253 -8.868 1.00 17.76 N +ATOM 2077 CA ASN A 132 29.415 11.138 -8.267 1.00 16.96 C +ATOM 2078 C ASN A 132 29.877 11.750 -6.928 1.00 18.62 C +ATOM 2079 O ASN A 132 29.588 12.920 -6.680 1.00 20.88 O +ATOM 2080 CB ASN A 132 28.073 10.390 -8.092 1.00 16.54 C +ATOM 2081 CG ASN A 132 26.878 11.346 -8.001 1.00 22.25 C +ATOM 2082 OD1 ASN A 132 26.394 11.841 -9.016 1.00 21.94 O +ATOM 2083 ND2 ASN A 132 26.402 11.622 -6.787 1.00 22.83 N +ATOM 2084 H ASN A 132 30.205 9.264 -8.868 1.00 17.76 H +ATOM 2085 HA ASN A 132 29.253 11.994 -8.926 1.00 16.96 H +ATOM 2086 HB1 ASN A 132 28.098 9.705 -7.243 1.00 16.54 H +ATOM 2087 HB2 ASN A 132 27.893 9.769 -8.970 1.00 16.54 H +ATOM 2088 HD22 ASN A 132 25.634 12.268 -6.682 1.00 22.83 H +ATOM 2089 HD21 ASN A 132 26.821 11.204 -5.963 1.00 22.83 H +ATOM 2090 N LEU A 133 30.604 10.970 -6.108 1.00 13.61 N +ATOM 2091 CA LEU A 133 31.214 11.405 -4.846 1.00 24.15 C +ATOM 2092 C LEU A 133 32.266 12.513 -5.033 1.00 20.24 C +ATOM 2093 O LEU A 133 32.394 13.360 -4.151 1.00 25.53 O +ATOM 2094 CB LEU A 133 31.856 10.191 -4.134 1.00 18.11 C +ATOM 2095 CG LEU A 133 30.886 9.320 -3.304 1.00 17.47 C +ATOM 2096 CD1 LEU A 133 31.508 7.946 -2.967 1.00 17.98 C +ATOM 2097 CD2 LEU A 133 30.376 10.057 -2.045 1.00 20.27 C +ATOM 2098 H LEU A 133 30.774 10.006 -6.368 1.00 13.61 H +ATOM 2099 HA LEU A 133 30.423 11.820 -4.218 1.00 24.15 H +ATOM 2100 HB1 LEU A 133 32.641 10.530 -3.461 1.00 18.11 H +ATOM 2101 HB2 LEU A 133 32.366 9.583 -4.883 1.00 18.11 H +ATOM 2102 HG LEU A 133 30.022 9.121 -3.936 1.00 17.47 H +ATOM 2103 HD11 LEU A 133 30.821 7.140 -3.229 1.00 17.98 H +ATOM 2104 HD12 LEU A 133 32.431 7.762 -3.516 1.00 17.98 H +ATOM 2105 HD13 LEU A 133 31.745 7.835 -1.909 1.00 17.98 H +ATOM 2106 HD21 LEU A 133 30.636 9.543 -1.120 1.00 20.27 H +ATOM 2107 HD22 LEU A 133 30.781 11.066 -1.965 1.00 20.27 H +ATOM 2108 HD23 LEU A 133 29.291 10.149 -2.056 1.00 20.27 H +ATOM 2109 N ALA A 134 32.980 12.499 -6.174 1.00 18.47 N +ATOM 2110 CA ALA A 134 33.980 13.502 -6.537 1.00 23.44 C +ATOM 2111 C ALA A 134 33.387 14.859 -6.969 1.00 15.10 C +ATOM 2112 O ALA A 134 34.108 15.856 -6.944 1.00 17.46 O +ATOM 2113 CB ALA A 134 34.894 12.924 -7.627 1.00 17.08 C +ATOM 2114 H ALA A 134 32.821 11.764 -6.849 1.00 18.47 H +ATOM 2115 HA ALA A 134 34.594 13.682 -5.655 1.00 23.44 H +ATOM 2116 HB1 ALA A 134 35.689 13.623 -7.889 1.00 17.08 H +ATOM 2117 HB2 ALA A 134 35.370 12.003 -7.289 1.00 17.08 H +ATOM 2118 HB3 ALA A 134 34.339 12.696 -8.538 1.00 17.08 H +ATOM 2119 N LYS A 135 32.091 14.890 -7.326 1.00 13.56 N +ATOM 2120 CA LYS A 135 31.345 16.099 -7.687 1.00 18.04 C +ATOM 2121 C LYS A 135 30.718 16.719 -6.428 1.00 19.38 C +ATOM 2122 O LYS A 135 29.497 16.711 -6.271 1.00 22.29 O +ATOM 2123 CB LYS A 135 30.284 15.742 -8.747 1.00 17.00 C +ATOM 2124 CG LYS A 135 30.887 15.269 -10.076 1.00 27.09 C +ATOM 2125 CD LYS A 135 29.810 14.788 -11.053 1.00 32.11 C +ATOM 2126 CE LYS A 135 30.415 14.232 -12.349 1.00 80.06 C +ATOM 2127 NZ LYS A 135 29.377 13.682 -13.237 1.00 68.83 N1+ +ATOM 2128 H LYS A 135 31.554 14.034 -7.307 1.00 13.56 H +ATOM 2129 HA LYS A 135 32.021 16.838 -8.121 1.00 18.04 H +ATOM 2130 HB1 LYS A 135 29.658 16.612 -8.949 1.00 17.00 H +ATOM 2131 HB2 LYS A 135 29.617 14.973 -8.357 1.00 17.00 H +ATOM 2132 HG1 LYS A 135 31.595 14.460 -9.900 1.00 27.09 H +ATOM 2133 HG2 LYS A 135 31.459 16.081 -10.527 1.00 27.09 H +ATOM 2134 HD1 LYS A 135 29.135 15.614 -11.281 1.00 32.11 H +ATOM 2135 HD2 LYS A 135 29.205 14.020 -10.566 1.00 32.11 H +ATOM 2136 HE1 LYS A 135 31.127 13.438 -12.120 1.00 80.06 H +ATOM 2137 HE2 LYS A 135 30.962 15.013 -12.879 1.00 80.06 H +ATOM 2138 HZ1 LYS A 135 28.720 14.409 -13.480 1.00 68.83 H +ATOM 2139 HZ2 LYS A 135 29.807 13.323 -14.078 1.00 68.83 H +ATOM 2140 HZ3 LYS A 135 28.890 12.934 -12.764 1.00 68.83 H +ATOM 2141 N SER A 136 31.582 17.219 -5.535 1.00 14.00 N +ATOM 2142 CA SER A 136 31.198 17.739 -4.229 1.00 18.42 C +ATOM 2143 C SER A 136 32.205 18.790 -3.756 1.00 9.62 C +ATOM 2144 O SER A 136 33.370 18.755 -4.157 1.00 20.41 O +ATOM 2145 CB SER A 136 31.068 16.565 -3.230 1.00 9.05 C +ATOM 2146 OG SER A 136 32.316 15.965 -2.941 1.00 15.05 O +ATOM 2147 H SER A 136 32.574 17.191 -5.726 1.00 14.00 H +ATOM 2148 HA SER A 136 30.229 18.234 -4.318 1.00 18.42 H +ATOM 2149 HB1 SER A 136 30.386 15.803 -3.609 1.00 9.05 H +ATOM 2150 HB2 SER A 136 30.641 16.920 -2.291 1.00 9.05 H +ATOM 2151 HG SER A 136 32.441 15.223 -3.544 1.00 15.05 H +ATOM 2152 N ARG A 137 31.743 19.667 -2.848 1.00 12.96 N +ATOM 2153 CA ARG A 137 32.601 20.589 -2.104 1.00 21.62 C +ATOM 2154 C ARG A 137 33.647 19.840 -1.258 1.00 18.76 C +ATOM 2155 O ARG A 137 34.799 20.261 -1.245 1.00 21.10 O +ATOM 2156 CB ARG A 137 31.745 21.537 -1.239 1.00 24.44 C +ATOM 2157 CG ARG A 137 32.586 22.587 -0.494 1.00 24.11 C +ATOM 2158 CD ARG A 137 31.770 23.530 0.396 1.00 24.09 C +ATOM 2159 NE ARG A 137 32.660 24.470 1.096 1.00 32.98 N +ATOM 2160 CZ ARG A 137 33.422 24.229 2.178 1.00 44.78 C +ATOM 2161 NH1 ARG A 137 33.383 23.067 2.849 1.00 40.48 N +ATOM 2162 NH2 ARG A 137 34.254 25.190 2.593 1.00 51.06 N1+ +ATOM 2163 H ARG A 137 30.771 19.643 -2.575 1.00 12.96 H +ATOM 2164 HA ARG A 137 33.139 21.193 -2.837 1.00 21.62 H +ATOM 2165 HB1 ARG A 137 31.169 20.957 -0.517 1.00 24.44 H +ATOM 2166 HB2 ARG A 137 31.016 22.047 -1.871 1.00 24.44 H +ATOM 2167 HG1 ARG A 137 33.094 23.182 -1.255 1.00 24.11 H +ATOM 2168 HG2 ARG A 137 33.376 22.130 0.101 1.00 24.11 H +ATOM 2169 HD1 ARG A 137 31.113 22.988 1.078 1.00 24.09 H +ATOM 2170 HD2 ARG A 137 31.125 24.142 -0.234 1.00 24.09 H +ATOM 2171 HE ARG A 137 32.752 25.374 0.656 1.00 32.98 H +ATOM 2172 HH12 ARG A 137 34.011 22.919 3.633 1.00 40.48 H +ATOM 2173 HH11 ARG A 137 32.753 22.331 2.568 1.00 40.48 H +ATOM 2174 HH22 ARG A 137 34.798 25.048 3.440 1.00 51.06 H +ATOM 2175 HH21 ARG A 137 34.324 26.071 2.106 1.00 51.06 H +ATOM 2176 N TRP A 138 33.233 18.728 -0.624 1.00 20.48 N +ATOM 2177 CA TRP A 138 34.074 17.798 0.133 1.00 17.62 C +ATOM 2178 C TRP A 138 35.352 17.371 -0.610 1.00 13.22 C +ATOM 2179 O TRP A 138 36.441 17.474 -0.048 1.00 16.77 O +ATOM 2180 CB TRP A 138 33.219 16.579 0.540 1.00 24.49 C +ATOM 2181 CG TRP A 138 33.951 15.394 1.095 1.00 21.87 C +ATOM 2182 CD1 TRP A 138 34.727 15.408 2.200 1.00 16.74 C +ATOM 2183 CD2 TRP A 138 33.995 14.022 0.590 1.00 19.75 C +ATOM 2184 NE1 TRP A 138 35.234 14.146 2.423 1.00 19.08 N +ATOM 2185 CE2 TRP A 138 34.808 13.246 1.472 1.00 16.75 C +ATOM 2186 CE3 TRP A 138 33.424 13.344 -0.514 1.00 13.25 C +ATOM 2187 CZ2 TRP A 138 35.022 11.870 1.288 1.00 16.33 C +ATOM 2188 CZ3 TRP A 138 33.641 11.966 -0.713 1.00 22.22 C +ATOM 2189 CH2 TRP A 138 34.432 11.226 0.187 1.00 18.81 C +ATOM 2190 H TRP A 138 32.264 18.459 -0.708 1.00 20.48 H +ATOM 2191 HA TRP A 138 34.398 18.305 1.044 1.00 17.62 H +ATOM 2192 HB1 TRP A 138 32.659 16.224 -0.324 1.00 24.49 H +ATOM 2193 HB2 TRP A 138 32.470 16.885 1.271 1.00 24.49 H +ATOM 2194 HD1 TRP A 138 34.906 16.280 2.812 1.00 16.74 H +ATOM 2195 HE1 TRP A 138 35.810 13.932 3.229 1.00 19.08 H +ATOM 2196 HE3 TRP A 138 32.804 13.888 -1.210 1.00 13.25 H +ATOM 2197 HZ2 TRP A 138 35.634 11.317 1.985 1.00 16.33 H +ATOM 2198 HZ3 TRP A 138 33.189 11.471 -1.557 1.00 22.22 H +ATOM 2199 HH2 TRP A 138 34.586 10.169 0.032 1.00 18.81 H +ATOM 2200 N TYR A 139 35.183 16.940 -1.869 1.00 12.78 N +ATOM 2201 CA TYR A 139 36.278 16.550 -2.746 1.00 13.42 C +ATOM 2202 C TYR A 139 37.202 17.719 -3.120 1.00 60.46 C +ATOM 2203 O TYR A 139 38.414 17.540 -3.114 1.00 21.07 O +ATOM 2204 CB TYR A 139 35.705 15.846 -3.986 1.00 13.74 C +ATOM 2205 CG TYR A 139 36.750 15.325 -4.954 1.00 23.17 C +ATOM 2206 CD1 TYR A 139 37.306 14.045 -4.758 1.00 23.11 C +ATOM 2207 CD2 TYR A 139 37.169 16.111 -6.049 1.00 25.29 C +ATOM 2208 CE1 TYR A 139 38.255 13.541 -5.666 1.00 23.43 C +ATOM 2209 CE2 TYR A 139 38.128 15.613 -6.949 1.00 37.37 C +ATOM 2210 CZ TYR A 139 38.664 14.324 -6.763 1.00 61.07 C +ATOM 2211 OH TYR A 139 39.568 13.828 -7.654 1.00 53.26 O +ATOM 2212 H TYR A 139 34.252 16.883 -2.259 1.00 12.78 H +ATOM 2213 HA TYR A 139 36.883 15.826 -2.204 1.00 13.42 H +ATOM 2214 HB1 TYR A 139 35.035 16.522 -4.519 1.00 13.74 H +ATOM 2215 HB2 TYR A 139 35.086 15.005 -3.669 1.00 13.74 H +ATOM 2216 HD1 TYR A 139 36.994 13.439 -3.921 1.00 23.11 H +ATOM 2217 HD2 TYR A 139 36.750 17.095 -6.202 1.00 25.29 H +ATOM 2218 HE1 TYR A 139 38.655 12.548 -5.526 1.00 23.43 H +ATOM 2219 HE2 TYR A 139 38.438 16.219 -7.787 1.00 37.37 H +ATOM 2220 HH TYR A 139 39.705 14.406 -8.408 1.00 53.26 H +ATOM 2221 N ASN A 140 36.632 18.890 -3.437 1.00 20.91 N +ATOM 2222 CA ASN A 140 37.401 20.066 -3.856 1.00 15.56 C +ATOM 2223 C ASN A 140 38.158 20.751 -2.700 1.00 18.76 C +ATOM 2224 O ASN A 140 39.192 21.359 -2.974 1.00 25.65 O +ATOM 2225 CB ASN A 140 36.460 21.030 -4.612 1.00 30.93 C +ATOM 2226 CG ASN A 140 36.147 20.528 -6.028 1.00 30.98 C +ATOM 2227 OD1 ASN A 140 36.994 20.610 -6.914 1.00 26.20 O +ATOM 2228 ND2 ASN A 140 34.941 20.005 -6.256 1.00 31.37 N +ATOM 2229 H ASN A 140 35.626 18.985 -3.414 1.00 20.91 H +ATOM 2230 HA ASN A 140 38.140 19.688 -4.567 1.00 15.56 H +ATOM 2231 HB1 ASN A 140 36.946 22.000 -4.732 1.00 30.93 H +ATOM 2232 HB2 ASN A 140 35.546 21.215 -4.046 1.00 30.93 H +ATOM 2233 HD22 ASN A 140 34.706 19.670 -7.178 1.00 31.37 H +ATOM 2234 HD21 ASN A 140 34.270 19.904 -5.505 1.00 31.37 H +ATOM 2235 N GLN A 141 37.676 20.628 -1.450 1.00 11.47 N +ATOM 2236 CA GLN A 141 38.305 21.223 -0.265 1.00 23.02 C +ATOM 2237 C GLN A 141 39.351 20.314 0.400 1.00 31.48 C +ATOM 2238 O GLN A 141 40.374 20.830 0.849 1.00 23.79 O +ATOM 2239 CB GLN A 141 37.224 21.645 0.756 1.00 13.12 C +ATOM 2240 CG GLN A 141 36.287 22.779 0.286 1.00 26.12 C +ATOM 2241 CD GLN A 141 37.003 24.045 -0.182 1.00 98.47 C +ATOM 2242 OE1 GLN A 141 37.883 24.559 0.503 1.00 23.95 O +ATOM 2243 NE2 GLN A 141 36.615 24.564 -1.349 1.00 21.78 N +ATOM 2244 H GLN A 141 36.809 20.130 -1.297 1.00 11.47 H +ATOM 2245 HA GLN A 141 38.852 22.115 -0.571 1.00 23.02 H +ATOM 2246 HB1 GLN A 141 37.706 21.964 1.683 1.00 13.12 H +ATOM 2247 HB2 GLN A 141 36.618 20.779 1.026 1.00 13.12 H +ATOM 2248 HG1 GLN A 141 35.617 23.047 1.099 1.00 26.12 H +ATOM 2249 HG2 GLN A 141 35.657 22.430 -0.527 1.00 26.12 H +ATOM 2250 HE22 GLN A 141 37.060 25.400 -1.699 1.00 21.78 H +ATOM 2251 HE21 GLN A 141 35.891 24.121 -1.894 1.00 21.78 H +ATOM 2252 N THR A 142 39.100 18.995 0.438 1.00 22.03 N +ATOM 2253 CA THR A 142 40.007 17.996 1.015 1.00 13.70 C +ATOM 2254 C THR A 142 40.224 16.840 0.004 1.00 21.93 C +ATOM 2255 O THR A 142 39.778 15.719 0.255 1.00 15.62 O +ATOM 2256 CB THR A 142 39.494 17.469 2.392 1.00 23.91 C +ATOM 2257 OG1 THR A 142 38.245 16.803 2.314 1.00 19.29 O +ATOM 2258 CG2 THR A 142 39.375 18.572 3.456 1.00 18.00 C +ATOM 2259 H THR A 142 38.232 18.638 0.063 1.00 22.03 H +ATOM 2260 HA THR A 142 40.988 18.433 1.205 1.00 13.70 H +ATOM 2261 HB THR A 142 40.214 16.739 2.765 1.00 23.91 H +ATOM 2262 HG1 THR A 142 38.313 16.118 1.641 1.00 19.29 H +ATOM 2263 HG21 THR A 142 39.112 18.155 4.429 1.00 18.00 H +ATOM 2264 HG22 THR A 142 40.316 19.108 3.572 1.00 18.00 H +ATOM 2265 HG23 THR A 142 38.608 19.302 3.196 1.00 18.00 H +ATOM 2266 N PRO A 143 40.890 17.126 -1.144 1.00 21.61 N +ATOM 2267 CA PRO A 143 41.028 16.159 -2.250 1.00 20.14 C +ATOM 2268 C PRO A 143 41.803 14.878 -1.929 1.00 25.97 C +ATOM 2269 O PRO A 143 41.337 13.819 -2.334 1.00 18.86 O +ATOM 2270 CB PRO A 143 41.679 16.964 -3.389 1.00 16.74 C +ATOM 2271 CG PRO A 143 42.419 18.088 -2.686 1.00 13.31 C +ATOM 2272 CD PRO A 143 41.510 18.405 -1.506 1.00 16.19 C +ATOM 2273 HA PRO A 143 40.040 15.827 -2.567 1.00 20.14 H +ATOM 2274 HB1 PRO A 143 40.903 17.383 -4.030 1.00 16.74 H +ATOM 2275 HB2 PRO A 143 42.338 16.374 -4.026 1.00 16.74 H +ATOM 2276 HG1 PRO A 143 42.609 18.950 -3.326 1.00 13.31 H +ATOM 2277 HG2 PRO A 143 43.379 17.722 -2.320 1.00 13.31 H +ATOM 2278 HD1 PRO A 143 42.073 18.866 -0.695 1.00 16.19 H +ATOM 2279 HD2 PRO A 143 40.729 19.096 -1.824 1.00 16.19 H +ATOM 2280 N ASN A 144 42.935 14.968 -1.209 1.00 10.75 N +ATOM 2281 CA ASN A 144 43.757 13.796 -0.875 1.00 18.51 C +ATOM 2282 C ASN A 144 43.032 12.803 0.042 1.00 23.48 C +ATOM 2283 O ASN A 144 43.121 11.604 -0.211 1.00 15.35 O +ATOM 2284 CB ASN A 144 45.112 14.212 -0.259 1.00 16.07 C +ATOM 2285 CG ASN A 144 46.010 15.038 -1.187 1.00 36.85 C +ATOM 2286 OD1 ASN A 144 46.586 16.033 -0.759 1.00 31.78 O +ATOM 2287 ND2 ASN A 144 46.157 14.625 -2.448 1.00 38.60 N +ATOM 2288 H ASN A 144 43.269 15.868 -0.894 1.00 10.75 H +ATOM 2289 HA ASN A 144 43.951 13.275 -1.815 1.00 18.51 H +ATOM 2290 HB1 ASN A 144 45.679 13.322 0.017 1.00 16.07 H +ATOM 2291 HB2 ASN A 144 44.948 14.769 0.666 1.00 16.07 H +ATOM 2292 HD22 ASN A 144 46.758 15.140 -3.075 1.00 38.60 H +ATOM 2293 HD21 ASN A 144 45.702 13.785 -2.773 1.00 38.60 H +ATOM 2294 N ARG A 145 42.296 13.308 1.046 1.00 13.10 N +ATOM 2295 CA ARG A 145 41.457 12.486 1.916 1.00 15.40 C +ATOM 2296 C ARG A 145 40.244 11.900 1.184 1.00 22.38 C +ATOM 2297 O ARG A 145 39.971 10.713 1.353 1.00 20.88 O +ATOM 2298 CB ARG A 145 41.019 13.300 3.142 1.00 14.57 C +ATOM 2299 CG ARG A 145 40.063 12.527 4.065 1.00 20.85 C +ATOM 2300 CD ARG A 145 39.675 13.345 5.283 1.00 27.20 C +ATOM 2301 NE ARG A 145 38.909 12.536 6.239 1.00 18.87 N +ATOM 2302 CZ ARG A 145 38.608 12.908 7.491 1.00 23.12 C +ATOM 2303 NH1 ARG A 145 38.929 14.124 7.954 1.00 15.18 N +ATOM 2304 NH2 ARG A 145 37.984 12.042 8.294 1.00 15.69 N1+ +ATOM 2305 H ARG A 145 42.250 14.307 1.184 1.00 13.10 H +ATOM 2306 HA ARG A 145 42.057 11.646 2.272 1.00 15.40 H +ATOM 2307 HB1 ARG A 145 40.529 14.220 2.819 1.00 14.57 H +ATOM 2308 HB2 ARG A 145 41.904 13.605 3.703 1.00 14.57 H +ATOM 2309 HG1 ARG A 145 40.456 11.545 4.336 1.00 20.85 H +ATOM 2310 HG2 ARG A 145 39.136 12.345 3.521 1.00 20.85 H +ATOM 2311 HD1 ARG A 145 38.998 14.137 4.965 1.00 27.20 H +ATOM 2312 HD2 ARG A 145 40.543 13.830 5.731 1.00 27.20 H +ATOM 2313 HE ARG A 145 38.634 11.611 5.934 1.00 18.87 H +ATOM 2314 HH12 ARG A 145 38.729 14.366 8.919 1.00 15.18 H +ATOM 2315 HH11 ARG A 145 39.405 14.790 7.364 1.00 15.18 H +ATOM 2316 HH22 ARG A 145 37.777 12.302 9.250 1.00 15.69 H +ATOM 2317 HH21 ARG A 145 37.706 11.132 7.947 1.00 15.69 H +ATOM 2318 N ALA A 146 39.537 12.743 0.412 1.00 15.21 N +ATOM 2319 CA ALA A 146 38.349 12.352 -0.341 1.00 15.43 C +ATOM 2320 C ALA A 146 38.642 11.248 -1.364 1.00 15.00 C +ATOM 2321 O ALA A 146 37.850 10.318 -1.449 1.00 19.61 O +ATOM 2322 CB ALA A 146 37.715 13.579 -1.003 1.00 15.57 C +ATOM 2323 H ALA A 146 39.817 13.712 0.332 1.00 15.21 H +ATOM 2324 HA ALA A 146 37.634 11.951 0.378 1.00 15.43 H +ATOM 2325 HB1 ALA A 146 36.802 13.310 -1.537 1.00 15.57 H +ATOM 2326 HB2 ALA A 146 37.440 14.327 -0.258 1.00 15.57 H +ATOM 2327 HB3 ALA A 146 38.398 14.045 -1.714 1.00 15.57 H +ATOM 2328 N LYS A 147 39.810 11.319 -2.028 1.00 15.58 N +ATOM 2329 CA LYS A 147 40.355 10.275 -2.897 1.00 16.89 C +ATOM 2330 C LYS A 147 40.594 8.934 -2.188 1.00 19.44 C +ATOM 2331 O LYS A 147 40.283 7.911 -2.792 1.00 14.15 O +ATOM 2332 CB LYS A 147 41.658 10.765 -3.560 1.00 19.07 C +ATOM 2333 CG LYS A 147 41.418 11.788 -4.678 1.00 36.68 C +ATOM 2334 CD LYS A 147 42.692 12.556 -5.055 1.00 42.79 C +ATOM 2335 CE LYS A 147 42.397 13.710 -6.024 1.00 67.11 C +ATOM 2336 NZ LYS A 147 43.582 14.550 -6.257 1.00100.00 N1+ +ATOM 2337 H LYS A 147 40.401 12.129 -1.892 1.00 15.58 H +ATOM 2338 HA LYS A 147 39.618 10.102 -3.684 1.00 16.89 H +ATOM 2339 HB1 LYS A 147 42.202 9.926 -3.996 1.00 19.07 H +ATOM 2340 HB2 LYS A 147 42.315 11.179 -2.794 1.00 19.07 H +ATOM 2341 HG1 LYS A 147 40.648 12.495 -4.372 1.00 36.68 H +ATOM 2342 HG2 LYS A 147 41.019 11.281 -5.558 1.00 36.68 H +ATOM 2343 HD1 LYS A 147 43.404 11.865 -5.508 1.00 42.79 H +ATOM 2344 HD2 LYS A 147 43.168 12.939 -4.152 1.00 42.79 H +ATOM 2345 HE1 LYS A 147 41.604 14.345 -5.626 1.00 67.11 H +ATOM 2346 HE2 LYS A 147 42.053 13.315 -6.980 1.00 67.11 H +ATOM 2347 HZ1 LYS A 147 44.321 13.989 -6.656 1.00100.00 H +ATOM 2348 HZ2 LYS A 147 43.345 15.295 -6.898 1.00100.00 H +ATOM 2349 HZ3 LYS A 147 43.894 14.947 -5.383 1.00100.00 H +ATOM 2350 N ARG A 148 41.107 8.945 -0.941 1.00 13.10 N +ATOM 2351 CA ARG A 148 41.308 7.720 -0.158 1.00 20.23 C +ATOM 2352 C ARG A 148 39.988 7.042 0.239 1.00 27.72 C +ATOM 2353 O ARG A 148 39.881 5.825 0.085 1.00 14.50 O +ATOM 2354 CB ARG A 148 42.180 7.952 1.094 1.00 16.49 C +ATOM 2355 CG ARG A 148 43.650 8.303 0.809 1.00 10.79 C +ATOM 2356 CD ARG A 148 44.548 8.271 2.063 1.00 13.07 C +ATOM 2357 NE ARG A 148 44.293 9.386 2.993 1.00 21.21 N +ATOM 2358 CZ ARG A 148 44.863 10.606 2.985 1.00 30.16 C +ATOM 2359 NH1 ARG A 148 45.766 10.967 2.061 1.00 17.96 N +ATOM 2360 NH2 ARG A 148 44.521 11.486 3.934 1.00 17.29 N1+ +ATOM 2361 H ARG A 148 41.332 9.820 -0.488 1.00 13.10 H +ATOM 2362 HA ARG A 148 41.828 7.022 -0.811 1.00 20.23 H +ATOM 2363 HB1 ARG A 148 42.187 7.027 1.667 1.00 16.49 H +ATOM 2364 HB2 ARG A 148 41.727 8.702 1.744 1.00 16.49 H +ATOM 2365 HG1 ARG A 148 43.654 9.311 0.407 1.00 10.79 H +ATOM 2366 HG2 ARG A 148 44.087 7.686 0.025 1.00 10.79 H +ATOM 2367 HD1 ARG A 148 45.602 8.142 1.814 1.00 13.07 H +ATOM 2368 HD2 ARG A 148 44.284 7.387 2.646 1.00 13.07 H +ATOM 2369 HE ARG A 148 43.610 9.200 3.720 1.00 21.21 H +ATOM 2370 HH12 ARG A 148 46.197 11.880 2.089 1.00 17.96 H +ATOM 2371 HH11 ARG A 148 46.029 10.313 1.340 1.00 17.96 H +ATOM 2372 HH22 ARG A 148 44.937 12.404 3.973 1.00 17.29 H +ATOM 2373 HH21 ARG A 148 43.862 11.204 4.652 1.00 17.29 H +ATOM 2374 N VAL A 149 39.010 7.834 0.708 1.00 12.89 N +ATOM 2375 CA VAL A 149 37.676 7.365 1.088 1.00 14.83 C +ATOM 2376 C VAL A 149 36.862 6.874 -0.131 1.00 22.58 C +ATOM 2377 O VAL A 149 36.209 5.836 -0.033 1.00 15.48 O +ATOM 2378 CB VAL A 149 36.889 8.476 1.842 1.00 10.96 C +ATOM 2379 CG1 VAL A 149 35.411 8.143 2.137 1.00 9.61 C +ATOM 2380 CG2 VAL A 149 37.585 8.843 3.166 1.00 14.16 C +ATOM 2381 H VAL A 149 39.182 8.825 0.813 1.00 12.89 H +ATOM 2382 HA VAL A 149 37.802 6.517 1.765 1.00 14.83 H +ATOM 2383 HB VAL A 149 36.899 9.372 1.219 1.00 10.96 H +ATOM 2384 HG11 VAL A 149 34.953 8.932 2.733 1.00 9.61 H +ATOM 2385 HG12 VAL A 149 34.813 8.050 1.231 1.00 9.61 H +ATOM 2386 HG13 VAL A 149 35.321 7.215 2.700 1.00 9.61 H +ATOM 2387 HG21 VAL A 149 37.060 9.648 3.680 1.00 14.16 H +ATOM 2388 HG22 VAL A 149 37.621 7.986 3.839 1.00 14.16 H +ATOM 2389 HG23 VAL A 149 38.610 9.178 3.014 1.00 14.16 H +ATOM 2390 N ILE A 150 36.962 7.593 -1.265 1.00 15.45 N +ATOM 2391 CA ILE A 150 36.359 7.236 -2.553 1.00 15.47 C +ATOM 2392 C ILE A 150 36.961 5.961 -3.171 1.00 21.83 C +ATOM 2393 O ILE A 150 36.200 5.165 -3.717 1.00 21.32 O +ATOM 2394 CB ILE A 150 36.429 8.414 -3.578 1.00 21.00 C +ATOM 2395 CG1 ILE A 150 35.408 9.505 -3.189 1.00 20.10 C +ATOM 2396 CG2 ILE A 150 36.224 8.032 -5.062 1.00 21.34 C +ATOM 2397 CD1 ILE A 150 35.614 10.850 -3.902 1.00 11.57 C +ATOM 2398 H ILE A 150 37.502 8.450 -1.259 1.00 15.45 H +ATOM 2399 HA ILE A 150 35.305 7.025 -2.361 1.00 15.47 H +ATOM 2400 HB ILE A 150 37.427 8.848 -3.510 1.00 21.00 H +ATOM 2401 HG11 ILE A 150 35.426 9.678 -2.115 1.00 20.10 H +ATOM 2402 HG12 ILE A 150 34.409 9.131 -3.403 1.00 20.10 H +ATOM 2403 HG21 ILE A 150 36.193 8.908 -5.708 1.00 21.34 H +ATOM 2404 HG21 ILE A 150 37.029 7.404 -5.445 1.00 21.34 H +ATOM 2405 HG22 ILE A 150 35.288 7.495 -5.187 1.00 21.34 H +ATOM 2406 HD11 ILE A 150 35.246 11.676 -3.293 1.00 11.57 H +ATOM 2407 HD12 ILE A 150 36.668 11.037 -4.108 1.00 11.57 H +ATOM 2408 HD13 ILE A 150 35.078 10.878 -4.851 1.00 11.57 H +ATOM 2409 N THR A 151 38.287 5.768 -3.052 1.00 15.32 N +ATOM 2410 CA THR A 151 38.972 4.547 -3.492 1.00 17.24 C +ATOM 2411 C THR A 151 38.566 3.329 -2.642 1.00 17.84 C +ATOM 2412 O THR A 151 38.419 2.247 -3.206 1.00 19.37 O +ATOM 2413 CB THR A 151 40.518 4.688 -3.452 1.00 18.62 C +ATOM 2414 OG1 THR A 151 40.909 5.648 -4.412 1.00 30.73 O +ATOM 2415 CG2 THR A 151 41.329 3.406 -3.737 1.00 20.50 C +ATOM 2416 H THR A 151 38.861 6.473 -2.609 1.00 15.32 H +ATOM 2417 HA THR A 151 38.672 4.348 -4.523 1.00 17.24 H +ATOM 2418 HB THR A 151 40.815 5.077 -2.477 1.00 18.62 H +ATOM 2419 HG1 THR A 151 40.613 6.512 -4.109 1.00 30.73 H +ATOM 2420 HG21 THR A 151 42.393 3.628 -3.833 1.00 20.50 H +ATOM 2421 HG22 THR A 151 41.233 2.672 -2.937 1.00 20.50 H +ATOM 2422 HG23 THR A 151 41.008 2.934 -4.666 1.00 20.50 H +ATOM 2423 N THR A 152 38.333 3.530 -1.332 1.00 11.98 N +ATOM 2424 CA THR A 152 37.827 2.498 -0.424 1.00 19.87 C +ATOM 2425 C THR A 152 36.376 2.079 -0.757 1.00 25.50 C +ATOM 2426 O THR A 152 36.075 0.889 -0.684 1.00 13.12 O +ATOM 2427 CB THR A 152 37.906 2.941 1.062 1.00 15.78 C +ATOM 2428 OG1 THR A 152 39.231 3.329 1.365 1.00 16.89 O +ATOM 2429 CG2 THR A 152 37.529 1.853 2.083 1.00 14.63 C +ATOM 2430 H THR A 152 38.462 4.452 -0.938 1.00 11.98 H +ATOM 2431 HA THR A 152 38.458 1.616 -0.546 1.00 19.87 H +ATOM 2432 HB THR A 152 37.269 3.810 1.224 1.00 15.78 H +ATOM 2433 HG1 THR A 152 39.448 4.116 0.855 1.00 16.89 H +ATOM 2434 HG21 THR A 152 37.643 2.216 3.105 1.00 14.63 H +ATOM 2435 HG22 THR A 152 36.497 1.520 1.977 1.00 14.63 H +ATOM 2436 HG23 THR A 152 38.177 0.985 1.973 1.00 14.63 H +ATOM 2437 N PHE A 153 35.533 3.036 -1.191 1.00 16.01 N +ATOM 2438 CA PHE A 153 34.202 2.780 -1.754 1.00 12.51 C +ATOM 2439 C PHE A 153 34.207 2.119 -3.141 1.00 26.87 C +ATOM 2440 O PHE A 153 33.266 1.390 -3.448 1.00 18.43 O +ATOM 2441 CB PHE A 153 33.379 4.083 -1.819 1.00 18.29 C +ATOM 2442 CG PHE A 153 32.697 4.499 -0.532 1.00 24.10 C +ATOM 2443 CD1 PHE A 153 31.788 3.631 0.112 1.00 22.84 C +ATOM 2444 CD2 PHE A 153 32.888 5.799 -0.022 1.00 14.62 C +ATOM 2445 CE1 PHE A 153 31.092 4.067 1.230 1.00 16.03 C +ATOM 2446 CE2 PHE A 153 32.190 6.207 1.103 1.00 17.04 C +ATOM 2447 CZ PHE A 153 31.286 5.352 1.716 1.00 12.69 C +ATOM 2448 H PHE A 153 35.843 3.999 -1.207 1.00 16.01 H +ATOM 2449 HA PHE A 153 33.693 2.078 -1.095 1.00 12.51 H +ATOM 2450 HB1 PHE A 153 32.589 4.009 -2.570 1.00 18.29 H +ATOM 2451 HB2 PHE A 153 34.019 4.896 -2.160 1.00 18.29 H +ATOM 2452 HD1 PHE A 153 31.606 2.639 -0.274 1.00 22.84 H +ATOM 2453 HD2 PHE A 153 33.569 6.485 -0.505 1.00 14.62 H +ATOM 2454 HE1 PHE A 153 30.389 3.412 1.717 1.00 16.03 H +ATOM 2455 HE2 PHE A 153 32.351 7.196 1.500 1.00 17.04 H +ATOM 2456 HZ PHE A 153 30.729 5.688 2.574 1.00 12.69 H +ATOM 2457 N ARG A 154 35.229 2.400 -3.963 1.00 14.36 N +ATOM 2458 CA ARG A 154 35.317 1.885 -5.326 1.00 28.79 C +ATOM 2459 C ARG A 154 35.824 0.432 -5.364 1.00 32.48 C +ATOM 2460 O ARG A 154 35.261 -0.381 -6.095 1.00 34.08 O +ATOM 2461 CB ARG A 154 36.177 2.825 -6.188 1.00 17.86 C +ATOM 2462 CG ARG A 154 36.094 2.510 -7.697 1.00 28.51 C +ATOM 2463 CD ARG A 154 36.909 3.452 -8.601 1.00 19.63 C +ATOM 2464 NE ARG A 154 38.336 3.497 -8.227 1.00 48.68 N +ATOM 2465 CZ ARG A 154 39.263 2.532 -8.384 1.00100.00 C +ATOM 2466 NH1 ARG A 154 39.001 1.370 -9.004 1.00 59.68 N +ATOM 2467 NH2 ARG A 154 40.493 2.742 -7.898 1.00 50.71 N1+ +ATOM 2468 H ARG A 154 35.954 3.039 -3.669 1.00 14.36 H +ATOM 2469 HA ARG A 154 34.316 1.921 -5.752 1.00 28.79 H +ATOM 2470 HB1 ARG A 154 37.209 2.777 -5.840 1.00 17.86 H +ATOM 2471 HB2 ARG A 154 35.857 3.855 -6.034 1.00 17.86 H +ATOM 2472 HG1 ARG A 154 35.046 2.637 -7.973 1.00 28.51 H +ATOM 2473 HG2 ARG A 154 36.318 1.469 -7.928 1.00 28.51 H +ATOM 2474 HD1 ARG A 154 36.466 4.447 -8.642 1.00 19.63 H +ATOM 2475 HD2 ARG A 154 36.872 3.072 -9.622 1.00 19.63 H +ATOM 2476 HE ARG A 154 38.615 4.337 -7.742 1.00 48.68 H +ATOM 2477 HH12 ARG A 154 39.716 0.666 -9.114 1.00 59.68 H +ATOM 2478 HH11 ARG A 154 38.080 1.204 -9.387 1.00 59.68 H +ATOM 2479 HH22 ARG A 154 41.211 2.039 -8.003 1.00 50.71 H +ATOM 2480 HH21 ARG A 154 40.718 3.606 -7.427 1.00 50.71 H +ATOM 2481 N THR A 155 36.871 0.143 -4.575 1.00 22.51 N +ATOM 2482 CA THR A 155 37.596 -1.128 -4.586 1.00 18.59 C +ATOM 2483 C THR A 155 37.144 -2.101 -3.478 1.00 26.41 C +ATOM 2484 O THR A 155 37.238 -3.308 -3.695 1.00 27.41 O +ATOM 2485 CB THR A 155 39.123 -0.898 -4.408 1.00 26.06 C +ATOM 2486 OG1 THR A 155 39.448 -0.382 -3.129 1.00 18.98 O +ATOM 2487 CG2 THR A 155 39.728 0.023 -5.479 1.00 16.15 C +ATOM 2488 H THR A 155 37.267 0.873 -3.997 1.00 22.51 H +ATOM 2489 HA THR A 155 37.444 -1.626 -5.546 1.00 18.59 H +ATOM 2490 HB THR A 155 39.629 -1.862 -4.489 1.00 26.06 H +ATOM 2491 HG1 THR A 155 39.194 0.547 -3.101 1.00 18.98 H +ATOM 2492 HG21 THR A 155 40.805 0.127 -5.341 1.00 16.15 H +ATOM 2493 HG22 THR A 155 39.562 -0.385 -6.476 1.00 16.15 H +ATOM 2494 HG23 THR A 155 39.295 1.023 -5.455 1.00 16.15 H +ATOM 2495 N GLY A 156 36.665 -1.588 -2.329 1.00 22.79 N +ATOM 2496 CA GLY A 156 36.323 -2.407 -1.160 1.00 12.45 C +ATOM 2497 C GLY A 156 37.573 -2.940 -0.440 1.00 29.19 C +ATOM 2498 O GLY A 156 37.475 -3.932 0.280 1.00 22.18 O +ATOM 2499 H GLY A 156 36.591 -0.587 -2.218 1.00 22.79 H +ATOM 2500 HA1 GLY A 156 35.688 -3.244 -1.452 1.00 12.45 H +ATOM 2501 HA2 GLY A 156 35.752 -1.802 -0.459 1.00 12.45 H +ATOM 2502 N THR A 157 38.735 -2.300 -0.653 1.00 20.81 N +ATOM 2503 CA THR A 157 40.032 -2.654 -0.084 1.00 18.42 C +ATOM 2504 C THR A 157 40.632 -1.439 0.653 1.00 21.69 C +ATOM 2505 O THR A 157 40.175 -0.308 0.477 1.00 17.44 O +ATOM 2506 CB THR A 157 41.032 -3.082 -1.198 1.00 16.72 C +ATOM 2507 OG1 THR A 157 41.495 -1.989 -1.968 1.00 27.99 O +ATOM 2508 CG2 THR A 157 40.506 -4.179 -2.135 1.00 30.15 C +ATOM 2509 H THR A 157 38.739 -1.490 -1.258 1.00 20.81 H +ATOM 2510 HA THR A 157 39.930 -3.467 0.637 1.00 18.42 H +ATOM 2511 HB THR A 157 41.917 -3.492 -0.710 1.00 16.72 H +ATOM 2512 HG1 THR A 157 40.753 -1.602 -2.444 1.00 27.99 H +ATOM 2513 HG21 THR A 157 41.286 -4.512 -2.821 1.00 30.15 H +ATOM 2514 HG22 THR A 157 40.169 -5.048 -1.570 1.00 30.15 H +ATOM 2515 HG23 THR A 157 39.669 -3.830 -2.739 1.00 30.15 H +ATOM 2516 N TRP A 158 41.673 -1.715 1.450 1.00 19.78 N +ATOM 2517 CA TRP A 158 42.437 -0.725 2.206 1.00 12.64 C +ATOM 2518 C TRP A 158 43.640 -0.142 1.439 1.00 18.49 C +ATOM 2519 O TRP A 158 44.477 0.492 2.082 1.00 25.85 O +ATOM 2520 CB TRP A 158 42.904 -1.375 3.522 1.00 14.94 C +ATOM 2521 CG TRP A 158 41.822 -1.821 4.453 1.00 18.75 C +ATOM 2522 CD1 TRP A 158 41.524 -3.100 4.772 1.00 18.63 C +ATOM 2523 CD2 TRP A 158 40.899 -0.989 5.215 1.00 18.89 C +ATOM 2524 NE1 TRP A 158 40.535 -3.112 5.734 1.00 19.94 N +ATOM 2525 CE2 TRP A 158 40.125 -1.838 6.063 1.00 17.65 C +ATOM 2526 CE3 TRP A 158 40.667 0.402 5.309 1.00 16.70 C +ATOM 2527 CZ2 TRP A 158 39.205 -1.331 6.995 1.00 29.56 C +ATOM 2528 CZ3 TRP A 158 39.758 0.921 6.249 1.00 13.88 C +ATOM 2529 CH2 TRP A 158 39.045 0.060 7.105 1.00 25.71 C +ATOM 2530 H TRP A 158 41.983 -2.671 1.540 1.00 19.78 H +ATOM 2531 HA TRP A 158 41.793 0.120 2.457 1.00 12.64 H +ATOM 2532 HB1 TRP A 158 43.519 -0.680 4.095 1.00 14.94 H +ATOM 2533 HB2 TRP A 158 43.547 -2.230 3.305 1.00 14.94 H +ATOM 2534 HD1 TRP A 158 42.023 -3.968 4.366 1.00 18.63 H +ATOM 2535 HE1 TRP A 158 40.175 -3.968 6.140 1.00 19.94 H +ATOM 2536 HE3 TRP A 158 41.227 1.082 4.683 1.00 16.70 H +ATOM 2537 HZ2 TRP A 158 38.652 -1.998 7.639 1.00 29.56 H +ATOM 2538 HZ3 TRP A 158 39.632 1.986 6.327 1.00 13.88 H +ATOM 2539 HH2 TRP A 158 38.383 0.465 7.853 1.00 25.71 H +ATOM 2540 N ASP A 159 43.750 -0.378 0.117 1.00 18.68 N +ATOM 2541 CA ASP A 159 44.914 -0.018 -0.717 1.00 19.20 C +ATOM 2542 C ASP A 159 45.329 1.463 -0.662 1.00 24.19 C +ATOM 2543 O ASP A 159 46.528 1.741 -0.704 1.00 27.82 O +ATOM 2544 CB ASP A 159 44.783 -0.475 -2.194 1.00 18.57 C +ATOM 2545 CG ASP A 159 44.637 -1.989 -2.443 1.00 72.40 C +ATOM 2546 OD1 ASP A 159 44.945 -2.790 -1.531 1.00 38.14 O +ATOM 2547 OD2 ASP A 159 44.319 -2.330 -3.603 1.00 36.81 O1- +ATOM 2548 H ASP A 159 43.025 -0.904 -0.353 1.00 18.68 H +ATOM 2549 HA ASP A 159 45.762 -0.552 -0.290 1.00 19.20 H +ATOM 2550 HB1 ASP A 159 45.655 -0.142 -2.760 1.00 18.57 H +ATOM 2551 HB2 ASP A 159 43.915 0.015 -2.637 1.00 18.57 H +ATOM 2552 N ALA A 160 44.353 2.372 -0.505 1.00 18.86 N +ATOM 2553 CA ALA A 160 44.578 3.809 -0.341 1.00 12.88 C +ATOM 2554 C ALA A 160 45.239 4.220 0.991 1.00 20.42 C +ATOM 2555 O ALA A 160 45.780 5.323 1.065 1.00 24.68 O +ATOM 2556 CB ALA A 160 43.234 4.521 -0.499 1.00 17.04 C +ATOM 2557 H ALA A 160 43.393 2.062 -0.467 1.00 18.86 H +ATOM 2558 HA ALA A 160 45.235 4.140 -1.148 1.00 12.88 H +ATOM 2559 HB1 ALA A 160 43.380 5.594 -0.447 1.00 17.04 H +ATOM 2560 HB2 ALA A 160 42.785 4.298 -1.465 1.00 17.04 H +ATOM 2561 HB3 ALA A 160 42.525 4.236 0.279 1.00 17.04 H +ATOM 2562 N TYR A 161 45.181 3.341 2.005 1.00 21.01 N +ATOM 2563 CA TYR A 161 45.726 3.541 3.352 1.00 16.44 C +ATOM 2564 C TYR A 161 47.003 2.726 3.611 1.00 36.93 C +ATOM 2565 O TYR A 161 47.545 2.819 4.711 1.00 31.38 O +ATOM 2566 CB TYR A 161 44.633 3.197 4.385 1.00 19.49 C +ATOM 2567 CG TYR A 161 43.516 4.216 4.408 1.00 20.08 C +ATOM 2568 CD1 TYR A 161 42.437 4.114 3.506 1.00 14.73 C +ATOM 2569 CD2 TYR A 161 43.589 5.305 5.299 1.00 12.95 C +ATOM 2570 CE1 TYR A 161 41.459 5.125 3.467 1.00 15.18 C +ATOM 2571 CE2 TYR A 161 42.602 6.304 5.269 1.00 14.08 C +ATOM 2572 CZ TYR A 161 41.547 6.226 4.339 1.00 22.69 C +ATOM 2573 OH TYR A 161 40.608 7.211 4.272 1.00 17.31 O +ATOM 2574 H TYR A 161 44.726 2.451 1.851 1.00 21.01 H +ATOM 2575 HA TYR A 161 46.000 4.589 3.488 1.00 16.44 H +ATOM 2576 HB1 TYR A 161 45.055 3.172 5.391 1.00 19.49 H +ATOM 2577 HB2 TYR A 161 44.223 2.201 4.209 1.00 19.49 H +ATOM 2578 HD1 TYR A 161 42.373 3.281 2.821 1.00 14.73 H +ATOM 2579 HD2 TYR A 161 44.408 5.386 5.997 1.00 12.95 H +ATOM 2580 HE1 TYR A 161 40.648 5.064 2.759 1.00 15.18 H +ATOM 2581 HE2 TYR A 161 42.669 7.124 5.964 1.00 14.08 H +ATOM 2582 HH TYR A 161 40.735 7.911 4.924 1.00 17.31 H +ATOM 2583 N LYS A 162 47.474 1.960 2.611 1.00 44.48 N +ATOM 2584 CA LYS A 162 48.688 1.145 2.685 1.00 55.19 C +ATOM 2585 C LYS A 162 49.645 1.822 1.732 1.00 41.34 C +ATOM 2586 O LYS A 162 50.845 1.934 1.975 1.00 72.96 O +ATOM 2587 CB LYS A 162 48.371 -0.300 2.241 1.00 40.17 C +ATOM 2588 CG LYS A 162 47.492 -1.061 3.256 1.00 41.10 C +ATOM 2589 CD LYS A 162 47.192 -2.519 2.868 1.00100.00 C +ATOM 2590 CE LYS A 162 46.453 -2.653 1.527 1.00100.00 C +ATOM 2591 NZ LYS A 162 46.040 -4.035 1.241 1.00 75.54 N1+ +ATOM 2592 H LYS A 162 46.963 1.921 1.740 1.00 44.48 H +ATOM 2593 HA LYS A 162 49.120 1.127 3.689 1.00 55.19 H +ATOM 2595 HB1 LYS A 162 49.301 -0.857 2.111 1.00 40.17 H +ATOM 2596 HB2 LYS A 162 47.887 -0.283 1.263 1.00 40.17 H +ATOM 2597 HG1 LYS A 162 46.550 -0.531 3.401 1.00 41.10 H +ATOM 2598 HG2 LYS A 162 47.984 -1.053 4.229 1.00 41.10 H +ATOM 2599 HD1 LYS A 162 46.599 -2.972 3.664 1.00100.00 H +ATOM 2600 HD2 LYS A 162 48.128 -3.078 2.830 1.00100.00 H +ATOM 2601 HE1 LYS A 162 47.070 -2.308 0.699 1.00100.00 H +ATOM 2602 HE2 LYS A 162 45.554 -2.047 1.545 1.00100.00 H +ATOM 2603 HZ1 LYS A 162 45.556 -4.044 0.351 1.00 75.54 H +ATOM 2604 HZ2 LYS A 162 46.855 -4.629 1.181 1.00 75.54 H +ATOM 2605 HZ3 LYS A 162 45.423 -4.370 1.966 1.00 75.54 H +TER 2606 LYS A 162 +CONECT 1709 1716 +CONECT 2585 2594 +CONECT 2594 2585 +CONECT 1716 1709 +END diff --git a/maize/steps/mai/gromacs/file_utils.py b/maize/steps/mai/gromacs/file_utils.py new file mode 100644 index 0000000..01e5dad --- /dev/null +++ b/maize/steps/mai/gromacs/file_utils.py @@ -0,0 +1,731 @@ +from pathlib import Path +import string +import shutil +import os +import re +from typing import Any, Optional, Generic, TypeVar +from rdkit import Chem +from maize.core.node import Node, LoopedNode +from maize.core.interface import ( + Input, + FileParameter, + Flag, +) +import pytest + + +class MDPFileParser: + """ + MDPFileParser class for parsing and updating numeric values in an MDP configuration file. + + """ + + def __init__(self, filepath: Path, replacements: Optional[dict[str, str | int]] = None) -> None: + """ + Parameters + ---------- + filepath + The path to the MDP configuration file. + replacements + Keyword-replacement mapping for numeric values in the MDP file. + + """ + self.filepath = filepath + self.logger = None + self.replacements = replacements or {} + + def extract_number(self, lines: list[str], keyword: str) -> int: + """ + The caller of this function can check the return value to determine whether + the keyword was found and what the associated number is. If the return value + is 0, it means the keyword was not found in the input lines + + Prameters + --------- + lines + Extracts a numeric value associated with a keyword in the MDP file lines. + keyword + Keywork to match + Returns + ------- + int + Returns a number + """ + pattern = rf'({keyword.replace("-", "[- ]")}\s*=\s*)(\d+)\s*' + for index, line in enumerate(lines): + match = re.search(pattern, line) + if match: + original_format = match.group(1) + number = int(match.group(2)) + replacement = self.replacements.get(keyword) + if replacement is not None: + lines[index] = re.sub(pattern, f"{original_format}{replacement}", line) + return number + return 0 + + def parse(self) -> None: + """ + Parses the MDP configuration file, extracts numeric values, and updates + class attributes. This method reads the file, extracts specific numeric + values, and updates class attributes accordingly. It also saves the + modified lines back to the file. + + """ + with open(self.filepath, "r") as f: + lines = [line.rstrip() for line in f.readlines()] + + self.num_steps = self.extract_number(lines, "nsteps") + self.chk_steps = self.extract_number(lines, "nstcheckpoint") + self.last_nstxout_value = self.extract_number(lines, "nstxout") + self.last_nstvout_value = self.extract_number(lines, "nstvout") + self.last_nstfout_value = self.extract_number(lines, "nstfout") + + last_nstxtcout = None # Keep track of the last value for nstxtcout or nstxout-compressed + for keyword in ["nstxtcout", "nstxout-compressed"]: + value = self.extract_number(lines, keyword) + if value is not None: + last_nstxtcout = value + + self.last_nstxtcout_value = last_nstxtcout + + # Save the modified lines back to the file + with open(self.filepath, "w") as f: + f.write("\n".join(lines)) + + # Re-run the extraction to update variable values + self.extract_values(lines) + + def extract_values(self, lines: list[str]) -> None: + """ + Extract numeric values from a list of text lines and update class attributes. + This method re-runs the extraction process to update class attributes based + on the provided lines. + + Parameters + -------- + lines + Extracts numeric values from a list of text lines and updates class attributes. + This method re-runs the extraction process to update class attributes based on + the provided lines. + + """ + self.num_steps = self.extract_number(lines, "nsteps") + self.chk_steps = self.extract_number(lines, "nstcheckpoint") + self.last_nstxout_value = self.extract_number(lines, "nstxout") + self.last_nstvout_value = self.extract_number(lines, "nstvout") + self.last_nstfout_value = self.extract_number(lines, "nstfout") + + last_nstxtcout = None + + for keyword in ["nstxtcout", "nstxout-compressed"]: + value = self.extract_number(lines, keyword) + if value is not None: + last_nstxtcout = value + + self.last_nstxtcout_value = last_nstxtcout + + +def read_sdf_and_save_mols(input_sdf: Path, output_directory: Path) -> list[Path]: + """ + This function reads molecules from the input SDF file, processes each molecule, + and saves them to separate SDF files in the specified output directory. The filenames + are derived from the content of the first line in the SDF block. + + Parameters + ---------- + input_sdf + Path to the input SDF file. + output_directory + Directory where the output SDF files will be saved. + + Returns + ------- + List[Path] + List of Path objects representing the paths of the saved SDF files. + + """ + saved_paths = [] + suppl = Chem.SDMolSupplier(input_sdf) + + for mol in suppl: + if mol is not None: + filename = mol.GetProp("_Name") + output_file = Path(output_directory) / f"{filename}.sdf" + writer = Chem.SDWriter(str(output_file)) + writer.write(mol) + writer.close() + + saved_paths.append(output_file) + + return saved_paths + + +def add_prefix_to_filename( + original_file_path: Path, ligand_name: str, replica_num: int, mdtp: str +) -> Path: + """ + Add a custom prefix to a filename and return the new Path object. + + Parameters + ---------- + original_file_path + The original file's path including filename. + ligand_name + The ligand name to be used as a prefix. + replica_num + The replica number to be included in the filename. + mdtp + A description or identifier to be included in the filename. + + Returns + ------- + Path + A new Path object representing the modified filename with the added prefix. + + """ + # Extract the file extension (if any) from the original filename + file_dir = original_file_path.parent + file_name = original_file_path.name + # Construct the new filename with the desired prefix + new_filename = Path(file_dir / f"{ligand_name}_replica{replica_num}_{mdtp}_{file_name}") + + return new_filename + + +def convert_data_dict(data_dict: dict[tuple[int, str], Path]) -> dict[tuple[int, str], Path]: + """ + Convert filenames in the given data dictionary to a simplified format, + keeping the directory structure unchanged. + + Parameters + ---------- + data_dict + Input dictionary with keysas tuples representing (replica_num, ligand_name) + and values as Path objects representing file paths + + Returns + ------- + dict[tuple[int, str], Path] + New dictionary with the same keys and updated file paths where filenames + have been simplified (topol.tpr as an example). + + """ + new_data_dict = {} + for key, file_path in data_dict.items(): + file_name = file_path.name + + # Extract the unique part of the filename + unique_part = "_".join(file_name.split("_")[3:]) + + # Create the new Path with the updated filename + new_path = file_path.parent / Path(unique_part) + shutil.move(file_path, new_path) + + # Update the new data_dict + new_data_dict[key] = new_path + + return new_data_dict + + +def extract_filename( + file_path: Path, ligand_name: str, replica_num: int, valid_mdptypes: list[str] +) -> Path | None: + """ + Extract the remaining part of a filename that matches a specific pattern. + This function is used to find and extract the remaining part of a filename + that matches a specific pattern based on the provided ligand name, replica number, + and a list of valid mdptype values. + + Parameters + ----------- + data_dict + A dictionary containing key-value pairs mapping (replica_num, ligand_name) to file paths + ligand_name + The ligand name to search for in the filename + replica_num + The replica number to search for in the filename + valid_mdptypes + A list of valid mdptype values to match against the filename + + Returns + -------- + Path|None + The remaining part of the filename that matches the specified pattern, or None if not found. + + """ + file_name = file_path.name + + # Define a list of valid mdptype values + # Check if the filename matches any of the expected patterns + rest_of_filename = None + for mdptype_option in valid_mdptypes: + expected_pattern = f"{ligand_name}_replica{replica_num}_{mdptype_option}_" + if file_name.startswith(expected_pattern): + rest_of_filename = Path(file_name[len(expected_pattern) :]) + break + else: + rest_of_filename = None + + return rest_of_filename + + +def process_files( + lig_rep_tp_dirs: list[Path], mdtp: str, filename: str +) -> dict[tuple[int, str], Path]: + """ + Rename and move files with a specific filename pattern to a new format. + This function processes a list of directories and renames/moves files with a + specified filename pattern to a new format. The new filename format includes + a prefix based on ligand name, replica number, and mdptype. + + Parameters + ---------- + lig_rep_tp_dirs + A list of directories to search for files. + mdtp + The mdptype to be included in the new filename. + filename + The filename pattern to match in the directories. + + Returns + ------- + dict[tuple[int, str], Path] + A dictionary that maps (replica_num, ligand_name) to the new file paths. + + """ + files = [file for lig_rep_tp in lig_rep_tp_dirs for file in lig_rep_tp.glob(filename)] + dict_files = {} + + for file in files: + ligand_name = file.parts[-4] + replica_num = int(file.parts[-3].split("Replica")[-1]) + name_with_prefix = add_prefix_to_filename(file, ligand_name, replica_num, mdtp) + shutil.move(file, name_with_prefix) + dict_files[(replica_num, ligand_name)] = name_with_prefix.absolute() + + return dict_files + + +def generate_replicas( + num_replicas: int, file: Path, ligand_name: str, mdtp: str +) -> dict[tuple[int, str], Path]: + """ + Generate and rename multiple replica files based on a template file. + This function generates a specified number of replica files by making copies + of a template file and renaming them with a custom prefix based on the ligand + name, replica number, and mdptype. The original template file is removed. + + Parameters + ---------- + num_replicas + The number of replica files to generate. + file + The template file to be used as a basis for generating replicas. + ligand_name + The ligand name to include in the filenames. + mdtp + The mdptype to include in the filenames. + + Returns + ------- + dict[tuple[int, str], Path] + A dictionary that maps (replica_num, ligand_name) to the new file paths. + + """ + dict_file = {} + for i in range(num_replicas): + f_parent = file.parent + f_name = file.name + name_with_prefix = Path(f_parent) / f"{ligand_name}_replica{i+1}_{mdtp}_{f_name}" + shutil.copy(file, name_with_prefix) + dict_file.update({(i + 1, ligand_name): name_with_prefix}) + + os.remove(file) + + return dict_file + + +def get_index(index_file: Path, var: str) -> int | None: + """ + Retrieve the index of a specified variable within an index file. + This function reads the content of the given index file, which is assumed to + have a format with variable names enclosed in square brackets, like '[variable_name]'. + It creates a dictionary mapping variable names to their corresponding indices. + + Parameters + ---------- + index_file + The path to the index file containing variable names. + var + The variable name for which the index is sought. + + Returns + ------- + int | None + The index of the specified variable. Returns `None` if the variable is not found. + + """ + with open(index_file, "r") as f: + lines = f.readlines() + index_dict = {} + count = 0 + for index, line in enumerate(lines): + if line.startswith("["): + match = re.search(r"\[(.*?)\]", line) + if match: + content_inside_brackets = match.group(1).strip() + index_dict[content_inside_brackets] = count + count += 1 + # Pass in a string to var and get its index + idx_sol = index_dict.get(var) + # return idx_sol, index_dict + return idx_sol + + +def get_group_ndx( + inp_index_dict: dict[tuple[int, str], Path], lig_resnm: str = "MOL" +) -> dict[str, tuple[int | None, int | None, int | None]]: + """ + Extract group indices from input index files and organize them into a dictionary. + This function processes a dictionary of input index files and extracts group indices + for specific group names such as 'Protein_LIG,' 'Protein,' and 'LIG.' + The extracted indices are organized into a dictionary where the group names + are keys, and the corresponding indices are stored as tuples (idx_c, idx_p, idx_l). + + Parameters + ---------- + inp_index_dict + A dictionary mapping (replica_num, ligand_name) to index file paths. + + Returns + ---------- + dict[str, tuple[int, int, int]] + A dictionary that maps ligand names to group indices as tuples (idx_c, idx_p, idx_l). + + """ + result_dict = {} + second_element_set = set() + + for key, path in inp_index_dict.items(): + _, second_element = key + # Check if the second element has already been encountered + if second_element not in second_element_set: + result_dict[key] = path + second_element_set.add(second_element) + lig_grp_ndx = {} + for key, val in result_dict.items(): + with open(val, "r") as f: # val is the file index.ndx + lines = f.readlines() + index_dict = {} + count = 0 + for index, line in enumerate(lines): + if line.startswith("["): + match = re.search(r"\[(.*?)\]", line) + if match: + content_inside_brackets = match.group(1).strip() + index_dict[content_inside_brackets] = count + count += 1 + # get index of var + idx_c = index_dict.get(f"Protein_{lig_resnm}") + idx_p = index_dict.get("Protein") + idx_l = index_dict.get(f"{lig_resnm}") + lig_grp_ndx[key[1]] = (idx_c, idx_p, idx_l) + + return lig_grp_ndx + + +def merge_pdb(dir_path: Path, input_prot: Path, input_ligand: Path) -> Path: + """ + Merge protein coordinates and ligand coordinates into one file, complex.pdb + + Parameters + ---------- + dir_path + The path where to save the complex.pdb file + input_prot + Path to the protein pdb file + input_ligand + Path to the protein pdb file + + Returns + -------- + Path + A new Path object representing the complex pdb file + + """ + if not dir_path or dir_path == Path(): + raise ValueError("dir_path must be provided and cannot be empty.") + + # Check if the input files exist + if not input_prot.exists() or not input_ligand.exists(): + raise FileNotFoundError("One or more input files not found.") + + with open(input_prot.as_posix(), "r") as f: + lines_prot = f.readlines() + for idx, line in enumerate(lines_prot): + # protein ff parameters + if line.startswith("END"): + print(idx, line) + # Extract liangad + atom_lines = [] + with open(input_ligand.as_posix(), "r") as f: + for line in f: + if line.startswith("ATOM"): + atom_lines.append(line.strip()) + # Merge and add END + merged_list = [l.strip() for l in lines_prot[:idx]] + atom_lines + ["END"] + # Writeout + with open(os.path.join(dir_path, "complex.pdb"), "w") as f: + # Iterate over the list and write each item to the file + for item in merged_list: + f.write(item + "\n") + merge_pdb_output = dir_path / Path("complex.pdb") + return merge_pdb_output + + +def merge_top( + dir_path: Path, input_protein: Path, input_ligand_itp: Path, input_ligand_top: Path +) -> tuple[Path, Path, Path]: + """ + Create topop.top and .itp files for protein and ligand + Parameters + ---------- + dir_path + the path where to save the output files + input_protein + Path to the protein pdb file + input_ligand_itp + Path to the ligand itp file + input_ligand_itp + Path to the ligand top file + + Returns + -------- + tuple[Path, Path, Path]) + three output files + + """ + if not dir_path or dir_path == Path(): + raise ValueError("dir_path must be provided and cannot be empty.") + + if not input_protein.exists() or not input_ligand_itp.exists() or not input_ligand_top.exists(): + raise FileNotFoundError("One or more input files not found.") + + with open(input_protein.as_posix(), "r") as f: # protein.top + lines = f.readlines() + fin = [] + vals = [ + "[ moleculetype ]", + "[ atoms ]", + "[ bonds ]", + "[ pairs ]", + "[ angles ]", + "[ dihedrals ]", + "Include Position restraint file", + ] + for val in vals: + # Copy [ moleculetype ] block + moltype_idx = None + moltype_idx = [i for i, line in enumerate(lines) if val in line] + for idx in moltype_idx: + end_idx_pdb = lines[idx:].index("\n") + idx + if end_idx_pdb is not None: + moltype_lines = lines[idx : end_idx_pdb + 1] + fin += moltype_lines + + # Writeout Protein_chain_B.itp + prot_itp_name = fin[2].split()[0] + ".itp" + with open(os.path.join(dir_path, f"{prot_itp_name}"), "w") as f: + f.writelines(fin) + + out_prot_itp = dir_path / Path(prot_itp_name) # Output + + # Extract [ atomtypes ] block from the ligand_GMX.itp file + with open(input_ligand_itp.as_posix(), "r") as f: + lines = f.readlines() + start_idx = None + end_idx = None + start_idx = lines.index("[ atomtypes ]\n") + end_idx = lines[start_idx:].index("\n") + start_idx + atomtypes = lines[start_idx : end_idx + 1] + lines = lines[:start_idx] + lines[end_idx + 1 :] + lig_itp_name = input_ligand_itp.as_posix().split("/")[-1] + + # Rewrite the ligand_GMX.itp file + with open(os.path.join(dir_path, f"{lig_itp_name}"), "w") as f: + f.writelines(lines) + + out_lig_itp = dir_path / Path(lig_itp_name) # Output + + # Extract info from ligand_GMX.top + with open(input_ligand_top.as_posix(), "r") as f: + lines = f.readlines() + for line in lines: + # LIG topology + if ( + line.startswith("#include") + and ".itp" in line + and all([item not in line for item in (".ff", "posre")]) + ): + ligand_itp = [line] + # LIG position restraints + if line.startswith("#ifdef POSRES_"): + lig_posre_start = lines.index(line) + lig_posre_end = lines[lig_posre_start:].index("\n") + lig_posre_start + lig_posre = lines[lig_posre_start : lig_posre_end + 1] + # LIG name + if line.startswith("[ molecules ]"): + lig_name = [lines[lines.index(line) + 2]] + + with open(input_protein.as_posix(), "r") as f: + lines = f.readlines() + for line in lines: + # protein ff parameters + if line.startswith("#include") and all(item in line for item in (".ff", "forcefield.itp")): + protein_ff = [line] + # include water topology + if line.startswith("#include") and ".ff/tip" in line: + water_ff = [line] + # include water ifdef POSRE + if line.startswith("#ifdef POSRES_"): + water_posre_start = lines.index(line) + water_posre_end = lines[water_posre_start:].index("\n") + water_posre_start + water_posre = lines[water_posre_start : water_posre_end + 1] + # include topology for ions + if line.startswith("#include") and "ions.itp" in line: + ions_line = [line] + # include system + if line.startswith("[ system ]"): + system_start = lines.index(line) + system_end = lines[system_start:].index("\n") + system_start + system = lines[system_start : system_end + 1] + # include molecules + if line.startswith("[ molecules ]"): + molecules_start = lines.index(line) + molecules_end = molecules_start + 2 + molecules = lines[molecules_start : molecules_end + 1] + + # write topol.top file + lines = ( + protein_ff + + atomtypes + + [f'#include "{prot_itp_name}"\n'] + + ligand_itp + + lig_posre + + water_ff + + water_posre + + ions_line + + system + + molecules + + lig_name + ) + top_name = Path("topol.top") # Output + with open(os.path.join(dir_path, top_name), "w") as f: + f.writelines(lines) + + out_top = dir_path / Path(top_name) # Output + + return out_prot_itp, out_lig_itp, out_top + + +P = TypeVar("P", bound=Path) +T = TypeVar("T") + + +class SaveFilesFromDict(Node, Generic[T]): + """ + SaveFilesFromDict class is a Node that receives a dictionary of files and saves them + to specified locations within a destination folder. The dictionary keys are tuples of + (int, str), and the values are Path objects. + + """ + + inp: Input[dict[tuple[int, str], Path]] = Input(mode="copy") + """Dictionary of files input (keys are tuples of (int, str), values are Path objects).""" + destination: FileParameter[Path] = FileParameter(exist_required=False) + """The destination folder where files will be saved.""" + overwrite: Flag = Flag(default=False) + """If True, will overwrite any previously existing file in the destination.""" + + def run(self) -> None: + files = self.inp.receive() + self.logger.info("Files received %s", files) + files = {k: file.absolute() for k, file in files.items()} + + existence_list = [path.exists() for path in list(files.values())] + self.logger.info("All files received exist? %s", existence_list) + + dest = self.destination.filepath + self.logger.info("Parent destination is %s", dest) + + if not dest.is_dir(): + raise ValueError(f"Destination '{dest}' must be a directory") + + files = {k: file.absolute() for k, file in files.items()} + + for k, file in files.items(): + ligand_name = k[1] + replicanum = k[0] + if "replica" in file.name: + mdptp = file.name.split("_")[2] + dest_path = ( + dest.absolute() / ligand_name / f"replica{replicanum}" / mdptp / file.name + ) + self.logger.info( + "Ligand_name: %s, Replicanum: %s, MD type: %s", ligand_name, replicanum, mdptp + ) + self.logger.info("The file recieved will be saved to %s ", dest_path) + else: + dest_path = dest.absolute() / ligand_name / file.name + self.logger.info("Saving file as %s ", dest_path) + + if not dest_path.exists(): + dest_path.parent.mkdir(parents=True, exist_ok=True) + + shutil.copyfile(file, dest_path) + + +@pytest.fixture +def ligand_path(shared_datadir: Any) -> Any: + return shared_datadir / "other" / "md.log" + + +@pytest.fixture +def ligand_mv(shared_datadir: Any) -> Any: + return [ + shared_datadir / "ligs_mv" / "ligandA.pdb", + shared_datadir / "ligs_mv" / "ligandB.pdb", + ] + + +@pytest.fixture +def lig_rep_tp_dirs(shared_datadir: Any) -> Any: + return [ + shared_datadir / "ligandA" / "Replica1" / "Em", + shared_datadir / "ligandB" / "Replica1" / "Em", + ] + + +def test_add_prefix_to_filename(ligand_path: Any, shared_datadir: Any, test_config: Any) -> None: + ligand_name = "ligandB" + replica_num = 1 + mdtp = "Prod" + # Call the function to get the modified filename + new_filename = add_prefix_to_filename(ligand_path, ligand_name, replica_num, mdtp) + # Define the expected result + expected_result = shared_datadir / "other" / "ligandB_replica1_Prod_md.log" + # Assert that the result matches the expected value + assert new_filename == expected_result + + +def test_extract_filename() -> None: + data_dict = Path("/test/gromacs/data/other/ligandA_replica1_Prod_md.log") + ligand_name = "ligandA" + replica_num = 1 + valid_mdptypes = ["Prod"] + # Call the function to get the modified filename + new_filename = extract_filename(data_dict, ligand_name, replica_num, valid_mdptypes) + # Define the expected result + expected_result = Path("md.log") + # Assert that the result matches the expected value + assert new_filename == expected_result diff --git a/maize/steps/mai/gromacs/gmx.py b/maize/steps/mai/gromacs/gmx.py new file mode 100644 index 0000000..3bdab9f --- /dev/null +++ b/maize/steps/mai/gromacs/gmx.py @@ -0,0 +1,802 @@ +from pathlib import Path +import logging +import shutil +import pytest +from collections import defaultdict +from maize.core.node import Node +from maize.core.interface import Input, Output, Parameter, FileParameter, Flag +from maize.utilities.testing import TestRig +from maize.utilities.resources import cpu_count +from typing import Any, Dict, Tuple, Literal +from .file_utils import ( + MDPFileParser, + generate_replicas, + get_index, + merge_pdb, + merge_top, + process_files, + extract_filename, + convert_data_dict, +) +from maize.utilities.execution import JobResourceConfig + + +class MDs(Node): + """ + MD simulations conducted by GROMACS. + It includes pdb2gmx, editconf, solvate, genion, make_ndx, grompp and mdrun commands. + ACPYPE is used for small molecule paramterization. + + Notes + ----- + This Node includes essential commands to start a gmx MD run. + For questions about gmx_MMPBSA, please visit its official documentation at + https://manual.gromacs.org/current/index.html + + """ + + required_callables = ["gmx", "acpype"] + + # Inputs + inp: Input[Path] = Input() + """pdb2mx input file, path to a protine pdb file""" + + ff: Parameter[str] = Parameter(default="amber03") + """"pdb2gmx: Force field for a protein. + Options can be found in path/to/gromacs/top folder. + Names of all residues in the PDB file adhere to the selected force field conventions.""" + + ff_wat: Parameter[str] = Parameter(default="tip3p") + """"pdb2gmx: Force field for solvant. + Options can be found in path/to/gromacs/top folder""" + + inp_lig: Input[list[Path]] = Input() + """A list of file pathes of small molecules. Accept files in PDB and SDF formats.""" + + # Outputs + out_topol_tpr: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy") + """Tpr file as output""" + + out_topol_top: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy") + """Top file as output""" + + out_confout_gro: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Structure file""" + + out_ener_edr: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Structure file""" + + out_state_prev_cpt: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Previous state checkpoint file""" + + out_traj_trr: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Trajectory file""" + + out_state_cpt: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Checkpoint file""" + + out_traj_xtc: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Comporessed trajectory file""" + + out_md_log: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy") + """MD log file""" + + out_posreProt: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Protein position rst file""" + + out_posreLig: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Ligand position rst file""" + + out_protItp: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Protein itp file""" + + out_ligItp: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Ligand itp file""" + + out_index: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy", optional=True) + """Index file""" + + # Options + set_posreProt: Flag = Flag(default=True) + """mdrun: Position restraint file to a protein""" + + set_posreLig: Flag = Flag(default=True) + """mdrun: Position restraint file to a small molecule""" + + rst_file: Flag = Flag(default=True) + """mdrun: Structure file: gro""" + + index_file: Flag = Flag(default=True) + """mdrun: Index file""" + + replicas: Parameter[int] = Parameter(default=1) + """generate_replicas: Number of replicas""" + + ignore_Hatoms: Flag = Flag(default=False) + """pdb2gmx: Ignore hydrogen atoms that are in the coordinate file. + If you wish to maintain the protonation state, you should use "False".""" + + charge_method: Parameter[Literal["bcc", "gas"]] = Parameter(default="bcc") + """acpype: Charge methods""" + + output_format: Parameter[Literal["all", "gmx", "cns", "charmm"]] = Parameter(default="all") + """acpype: Output file format""" + + net_charge: Parameter[int] = Parameter(default=0) + """acpype: Net molecular charge, it tries to guess it if not not declared""" + + atom_type: Parameter[Literal["gaff", "amber", "gaff2", "amber2"]] = Parameter(default="gaff2") + """acpype: atom_type""" + + box_type: Parameter[Literal["triclinic", "cubic", "octahedron", "dodecahedron"]] = Parameter( + default="cubic" + ) + """editconf: Box type""" + + distance: Parameter[float] = Parameter(default=1.2) + """editconf: Distance between the solute and the box""" + + vdw_radius: Parameter[float] = Parameter(default=0.12) + """editconf: Default Van der Waals radius (in nm). + If one can not be found in the database or if no parameters are present in the topology file""" + + solvant_model: Parameter[str] = Parameter(default="spc216") + """solvate: Structure file for solvent. + Options can be found in path/to/gromcas/top folder""" + + mdp_file: FileParameter[Path] = FileParameter() + """grompp: Grompp input file with MD parameters""" + + max_warn: Parameter[int] = Parameter(default=0) + """grompp: Number of allowed warnings during input processing.""" + + replace_with: Parameter[str] = Parameter(default="SOL") + """geneion: Replace solvent molecules with monoatomic ions""" + + group1: Parameter[str] = Parameter(default="Protein") + """make_mdx: Merge one group with the other one""" + + group2: Parameter[str] = Parameter(default="MOL") + """make_mdx: Merge one group with the other one""" + + mdp_files: FileParameter[list[Path]] = FileParameter() + """grompp: Grompp input file with MD parameters, for different MD setup""" + + new_mdp_values: Parameter[Any] = Parameter(default_factory=dict) + """Don't use it in current version""" + + num_threads: Parameter[int] = Parameter(default=4) + """mdrun: Total number of threads to start""" + + num_tmpi: Parameter[int] = Parameter(default=1) + """mdrun: Number of thread-MPI ranks to start""" + + num_tomp: Parameter[int] = Parameter(default=4) + """mdrun: Number of OpenMP threads per MPI rank to start""" + + cpt_interval: Parameter[int] = Parameter(default=15) # default 15 min + """mdrun: Checkpoint interval (minutes)""" + + # One extra parameter to control which file to send + sendout_option: Parameter[list[str]] = Parameter( + default=[ + "topol_tpr", + "topol_top", + "confout_gro", + "ener_edr", + "md_log", + "traj_trr", + "traj_xtc", + "state_cpt", + "state_prev_cpt", + ] + ) + """Options to send out various files""" + + # Run + # Pdb2gmx + def run(self) -> None: + structure_in = self.inp.receive() + ff_in = self.ff.value + wat_in = self.ff_wat.value + + structure_out = Path("Protein.pdb") + topology_out = Path("Protein.top") + posre_out = Path("posre.itp") + + if not self.ignore_Hatoms.value: + self.logger.debug(" pdb2gmx self.workdir() %s ", self.work_dir) + self.logger.debug( + " pdb2gmx structure_in.absolute().exists() %s ", structure_in.exists() + ) + + command_pdb2gmx = ( + f"{self.runnable['gmx']} pdb2gmx " + f"-f {structure_in.as_posix()} " + f"-water {wat_in.strip() } " + f"-ff {ff_in.strip() } " + f"-o {structure_out.as_posix()} " + f"-p {topology_out.as_posix()} " + ) + else: + command_pdb2gmx = ( + f"{self.runnable['gmx']} pdb2gmx " + f"-f {structure_in.as_posix()} " + f"-water {wat_in.strip() } " + f"-ff {ff_in.strip() } " + f"-o {structure_out.as_posix()} " + f"-p {topology_out.as_posix()} " + f"-ignh " + ) + self.run_command(command_pdb2gmx) + self.logger.debug( + "Protein.pdb is generated %s and saved in %s", + structure_out.exists(), + structure_out.absolute(), + ) + + # Acpype + ligands = self.inp_lig.receive() + premd_dict_posreProt: Dict[Tuple[int, str], Path] = {} + premd_dict_posreLig: Dict[Tuple[int, str], Path] = {} + premd_dict_protItp: Dict[Tuple[int, str], Path] = {} + premd_dict_ligItp: Dict[Tuple[int, str], Path] = {} + premd_dict_index: Dict[Tuple[int, str], Path] = {} + premd_dict_top: Dict[Tuple[int, str], Path] = {} + premd_dict_gro: Dict[Tuple[int, str], Path] = {} + + num_replicas = self.replicas.value + parent_workdir = self.work_dir + self.logger.info("Ligands received %s", ligands) + self.logger.info("Number of replicas will be excuted on each ligand %s", num_replicas) + + for ligand in ligands: + ligand_name = ligand.stem + self.logger.info("Starting with %s", ligand) + # Create subfolder name with Ligand_name + lig_sub = parent_workdir / ligand_name + self.logger.debug( + "Making a sub-folder for ligand %s at %s", ligand_name, lig_sub.as_posix() + ) + lig_sub.mkdir() + if not lig_sub.exists(): + self.logger.debug("Failed to creat the subfolder") + continue + + # Output + # Files will be moved to subfolder + acpype_itp = Path(f"{ligand_name}.acpype/{ligand_name}_GMX.itp") + acpype_top = Path(f"{ligand_name}.acpype/{ligand_name}_GMX.top") + acpype_pdb = Path(f"{ligand_name}.acpype/{ligand_name}_NEW.pdb") + acpype_posre = Path(f"{ligand_name}.acpype/posre_{ligand_name}.itp") + + # Acpype command + command_acpype = ( + f"{self.runnable['acpype']} " + f"-di {ligand.as_posix()} " + f"-c {self.charge_method.value} " + f"-n {self.net_charge.value} " + f"-a {self.atom_type.value} " + ) + + run_acpype = self.run_command(command_acpype, raise_on_failure=False) + if run_acpype.returncode != 0: + continue + + # Copy necessary files from {ligand_name}.acpype to ligand_name + lig_acpype_itp = lig_sub / f"{ligand_name}_GMX.itp" + lig_acpype_top = lig_sub / f"{ligand_name}_GMX.top" + lig_acpype_pdb = lig_sub / f"{ligand_name}_NEW.pdb" + lig_acpype_posre = lig_sub / f"posre_{ligand_name}.itp" + shutil.copy(acpype_itp, lig_acpype_itp) + shutil.copy(acpype_top, lig_acpype_top) + shutil.copy(acpype_pdb, lig_acpype_pdb) + shutil.copy(acpype_posre, lig_acpype_posre) + + # Copy protein related files to each ligand subfolder + prot_pdb = lig_sub / "Protein.pdb" + prot_top = lig_sub / "Protein.top" + posreProt = lig_sub / "posre.itp" + shutil.copy(structure_out, prot_pdb) + shutil.copy(topology_out, prot_top) + shutil.copy(posre_out, posreProt) + + # merge_pdb + try: + out_pdb_mergePDB = merge_pdb(lig_sub, prot_pdb, lig_acpype_pdb) + self.logger.info( + " Wrote complex structure as %s, successed? %s", + out_pdb_mergePDB, + out_pdb_mergePDB.absolute().exists(), + ) + except (ValueError, FileNotFoundError) as err: + self.logger.debug(err) + continue + + # merge_top + try: + out_protitp_mergeTop, out_ligitp_mergeTop, out_top_mergeTop = merge_top( + lig_sub, prot_top, lig_acpype_itp, lig_acpype_top + ) + self.logger.info( + "Wrote protein itp file to the ligand subfolder %s", out_protitp_mergeTop + ) + self.logger.info( + "Wrote ligand itp file to the ligand subfolder %s", out_ligitp_mergeTop + ) + self.logger.info( + "Wrote topol.top file to the Ligand subfolder %s", out_top_mergeTop + ) + except (ValueError, FileNotFoundError) as err: + self.logger.debug(err) + continue + + # Editconf + editconf_in = out_pdb_mergePDB + editconf_out = lig_sub / "confout.gro" + command_editconf = ( + f"{self.runnable['gmx']} editconf " + f"-f {editconf_in.as_posix()} " + f"-o {editconf_out.as_posix()} " + f"-bt {self.box_type.value } " + f"-d {self.distance.value } " + f"-c " + ) + run_editconf = self.run_command( + command_editconf, working_dir=lig_sub, raise_on_failure=False + ) + if run_editconf.returncode != 0: + continue + + # Solvate + solvate_gro_in = editconf_out + solvate_io = lig_sub / "confout.gro" + topology_io = out_top_mergeTop + command_solvate = ( + f"{self.runnable['gmx']} solvate " + f"-cp {solvate_gro_in.as_posix()} " + f"-cs {self.solvant_model.value} " + f"-o {solvate_io.as_posix()} " + f"-p {topology_io.as_posix()} " + ) + run_solvate = self.run_command( + command_solvate, working_dir=lig_sub, raise_on_failure=False + ) + if run_solvate.returncode != 0: + continue + + # Grompp + grompp_gro_in = solvate_io + grompp_out_mdrun = lig_sub / Path("topol.tpr") + + from_mdp = self.mdp_file.filepath + mdp_local = lig_sub / from_mdp.name + shutil.copy(from_mdp, mdp_local) + + grompp_command = ( + f"{self.runnable['gmx']} grompp " + f"-p {topology_io.as_posix()} " + f"-c {grompp_gro_in.as_posix()} " + f"-f {mdp_local.as_posix()} " + f"-maxwarn {self.max_warn.value} " + f"-o {grompp_out_mdrun.as_posix()} " + ) + run_grompp = self.run_command(grompp_command, raise_on_failure=False) + if run_grompp.returncode != 0: + continue + + # MakeIndex + mkndx_gro_in = grompp_gro_in + ndx = lig_sub / Path("index.ndx") + command_mkndx = ( + f"{self.runnable['gmx']} make_ndx " + f"-f {mkndx_gro_in.as_posix()} " + f"-o {ndx.as_posix()} " + ) + run_mkndx = self.run_command(command_mkndx, command_input="q\n", raise_on_failure=False) + if run_mkndx.returncode != 0: + continue + self.logger.info("Make_ndx wrote index file at %s", ndx.absolute()) + + # Genion + genion_gro = mkndx_gro_in + genion_tpr = grompp_out_mdrun + genion_top = topology_io + var = self.replace_with.value + + idx_sol = get_index(ndx, var) + self.logger.debug("idx_sol %s", idx_sol) + command_genion = ( + f"{self.runnable['gmx']} genion " + f"-pname NA " + f"-nname CL " + f"-neutral " + f"-o {genion_gro.as_posix()} " + f"-p {genion_top.as_posix()} " + f"-s {genion_tpr.as_posix()} " + ) + run_genion = self.run_command( + command_genion, + command_input=f"{idx_sol}" + "\n" + "q" + "\n", + verbose=True, + working_dir=lig_sub, + raise_on_failure=False, + ) + if run_genion.returncode != 0: + continue + + # Merge_ndx + mergendx_gro = genion_gro + mergendx_ndx = lig_sub / Path("index.ndx") + + idx_Protein = get_index(mergendx_ndx, self.group1.value) + idx_LIG = get_index(mergendx_ndx, self.group2.value) + + command_mergendx = ( + f"{self.runnable['gmx']} make_ndx " + f"-f {mergendx_gro.as_posix()} " + f"-o {mergendx_ndx.as_posix()} " + ) + run_Merge_ndx = self.run_command( + command_mergendx, + command_input=f"{idx_Protein}|{idx_LIG}" + "\n" + "q" + "\n", + verbose=True, + raise_on_failure=False, + ) + if run_Merge_ndx.returncode != 0: + continue + mdtp = mdp_local.stem.capitalize() + + a = [ + premd_dict_posreProt, + premd_dict_posreLig, + premd_dict_protItp, + premd_dict_ligItp, + premd_dict_index, + premd_dict_top, + premd_dict_gro, + ] + b = [ + posreProt, + lig_acpype_posre, + out_protitp_mergeTop, + out_ligitp_mergeTop, + mergendx_ndx, + genion_top, + genion_gro, + ] + for dict_with_replica, file in zip(a, b): + dict_with_replica.update(generate_replicas(num_replicas, file, ligand_name, mdtp)) + + # Grompp Part + struct_dict_run = premd_dict_gro + top_dict = premd_dict_top + mdp_files = self.mdp_files.value # a List of Path or a Path + valid_mdtps = [mdp.stem.capitalize() for mdp in mdp_files] + self.logger.info(" Type of MD simulations will perform %s ", valid_mdtps) + + # EM, NVP, NPT or Prod? + # First check if you get a list a mdp files or not + # If its a list, then one MD followed by another + if isinstance(mdp_files, list): + mdp_files = [Path(path_str) for path_str in mdp_files] + + for mdfile in mdp_files: + # Enumerate MD TYPE + # All ligands with the same MD type will run mdrun in parallel + md_commands = [] + lig_rep_tp_dirs = [] + mdtp = mdfile.stem.capitalize() + + for i, (k, v) in enumerate(struct_dict_run.items()): + # Each key:val pair in structure_dict_run represents one unique system + # defined by the number of replica and the name of ligand + # use this two as an index to access other files stored in one dict for this system + gro_run = v + replica_num = k[0] + ligand_name = k[1] + topology = top_dict[(replica_num, ligand_name)] + # Grompp needs itp files exit in the working directory + # You need to copy them into the grompp node + inp_protitp = premd_dict_protItp[(replica_num, ligand_name)] + inp_ligitp = premd_dict_ligItp[(replica_num, ligand_name)] + + self.logger.info( + "Working on the %s-th system, ligand_name %s, replica_num %s, mdtp %s", + i + 1, + ligand_name, + replica_num, + mdtp, + ) + + # Get the name of the itp files + name_top = topology.name + name_prot = inp_protitp.name + name_lig = inp_ligitp.name + + # Node folder, current working directory + parent_workdir = self.work_dir + lig_rep_tp = parent_workdir / Path(ligand_name) / f"Replica{replica_num}" / mdtp + # Make subfolder + lig_rep_tp.mkdir(parents=True, exist_ok=True) + lig_rep_tp_dirs.append(lig_rep_tp) + self.logger.debug("1lig_rep_tp_dirs %s", lig_rep_tp_dirs) + + # Check conditions + if self.set_posreProt.value: # posre.itp + inp_posreProt = premd_dict_posreProt[(replica_num, ligand_name)] + if inp_posreProt.exists(): + shutil.copy(inp_posreProt, lig_rep_tp / inp_posreProt.name) + posreProt_ori = Path(lig_rep_tp / inp_posreProt.name) + posreProt_md = extract_filename( + posreProt_ori, ligand_name, replica_num, valid_mdtps + ) + if posreProt_md is not None: + shutil.move(posreProt_ori, lig_rep_tp / Path(posreProt_md)) + else: + self.logger.error( + "The associated file for key %s does not match any of the expected patterns", + (replica_num, ligand_name), + ) + continue + + if self.set_posreLig.value: + inp_posreLig = premd_dict_posreLig[(replica_num, ligand_name)] + if inp_posreLig.exists(): + shutil.copy(inp_posreLig, lig_rep_tp / inp_posreLig.name) + posreLig_ori = Path(lig_rep_tp / inp_posreLig.name) + posreLig = extract_filename( + posreLig_ori, ligand_name, replica_num, valid_mdtps + ) + if posreLig is not None: + shutil.move(posreLig_ori, lig_rep_tp / Path(posreLig)) + else: + self.logger.error( + "The associated file for key %s does not match any of the expected patterns", + (replica_num, ligand_name), + ) + continue + + if self.rst_file.value: + inp_rst = struct_dict_run[(replica_num, ligand_name)] + + if self.index_file.value: + inp_index = premd_dict_index[(replica_num, ligand_name)] + + # For each ligand, create new working dir + # Change name of topoly and itp files to standard name. e.g. topol.top + # as the itp file name in the topology file are hard coded + topology_copy = Path(lig_rep_tp / name_top) + shutil.copy(topology, topology_copy) + top0 = extract_filename(topology_copy, ligand_name, replica_num, valid_mdtps) + + if top0 is not None: + top = lig_rep_tp / Path(top0) + shutil.move(topology_copy, top) + else: + self.logger.error( + "The associated file for key %s does not match any of the expected patterns", + (replica_num, ligand_name), + ) + continue + + # Manipulate protein and ligand .itp files , copy to the subfolder, extract name, move + protitp_copy = lig_rep_tp / name_prot # name with replicas, mdtype + shutil.copy(inp_protitp, protitp_copy) + protitp = extract_filename(protitp_copy, ligand_name, replica_num, valid_mdtps) + if protitp is not None: + shutil.move(protitp_copy, lig_rep_tp / Path(protitp)) + else: + self.logger.error( + "The associated file for key %s does not match any of the expected patterns", + (replica_num, ligand_name), + ) + continue + + ligitp_copy = lig_rep_tp / name_lig + shutil.copy(inp_ligitp, ligitp_copy) + ligitp = extract_filename(ligitp_copy, ligand_name, replica_num, valid_mdtps) + if ligitp is not None: + shutil.move(ligitp_copy, lig_rep_tp / Path(ligitp)) + else: + self.logger.error( + "The associated file for key %s does not match any of the expected patterns", + (replica_num, ligand_name), + ) + continue + + # While running the job, all filenames convert to std fns + # Define output files + mdrun_file = lig_rep_tp / Path("topol.tpr") + + # copy the mdp file to local dir so it can be processed and modified locally and simultanously + local_mdp = lig_rep_tp / mdfile.name + shutil.copy(mdfile, local_mdp) + + mdp_file_parser = MDPFileParser( + local_mdp, replacements=self.new_mdp_values.value + ) + mdp_file_parser.parse() + + command_grompp2 = ( + f"{self.runnable['gmx']} grompp " + f"-p {top.as_posix()} " + f"-c {gro_run.as_posix()} " + f"-f {local_mdp.as_posix()} " + f"-o {mdrun_file.as_posix()} " + f"-maxwarn {self.max_warn.value} " + ) + + if inp_rst.exists(): + command_grompp2 += f"-r {inp_rst.as_posix()} " + + if inp_index.exists(): + command_grompp2 += f"-n {inp_index.as_posix()} " + + # Run grompp + run_grompp2 = self.run_command(command_grompp2, working_dir=lig_rep_tp) + if run_grompp2.returncode != 0: + continue + + # MD part + structure_out = lig_rep_tp / Path("confout.gro") + energy_out = lig_rep_tp / Path("ener.edr") + md_out = lig_rep_tp / Path("md.log") + cpt_prev_out = lig_rep_tp / Path("state_prev.cpt") + chk_out = lig_rep_tp / Path("state.cpt") + traj_out = lig_rep_tp / Path("traj.trr") + cmp_traj_out = lig_rep_tp / Path("traj.xtc") + + num_steps = mdp_file_parser.num_steps + chk_steps = mdp_file_parser.chk_steps + nstxout_value = mdp_file_parser.last_nstxout_value + nstvout_value = mdp_file_parser.last_nstvout_value + nstfout_value = mdp_file_parser.last_nstfout_value + nstxtcout_value = mdp_file_parser.last_nstxtcout_value + + md_command = ( + f"{self.runnable['gmx']} mdrun " + f"-s {mdrun_file.as_posix()} " + f"-c {structure_out.as_posix()} " + f"-nt {self.num_threads.value} " + f"-ntomp {self.num_tomp.value} " + f"-ntmpi {self.num_tmpi.value} " + f"-e {energy_out.as_posix()} " + f"-g {md_out.as_posix()} " + ) + + if chk_steps < num_steps: + md_command += f"-cpo {chk_out.as_posix()} " + md_command += f"-cpt {self.cpt_interval.value} " + + if nstxout_value or nstvout_value or nstfout_value != 0: + md_command += f"-o {traj_out.as_posix()} " + + if nstxtcout_value != 0: + md_command += f"-x {cmp_traj_out.as_posix()} " + + md_commands.append(md_command) + + # Run one type of MD for all ligands and replicas + self.run_multi( + commands=md_commands, + working_dirs=lig_rep_tp_dirs, + verbose=True, + raise_on_failure=False, + ) + dict_container = {} + # Assume sendoutpotins are a list of std_fname + for file_tp in [ + mdrun_file, + top, + structure_out, + energy_out, + md_out, + traj_out, + cmp_traj_out, + chk_out, + cpt_prev_out, + ]: + dict_file_tp = process_files(lig_rep_tp_dirs, mdtp, file_tp.name) + + self.logger.debug("dict_file_tp %s", dict_file_tp) + dict_container[file_tp.stem + "_" + file_tp.suffix[1:]] = dict_file_tp + # topol_tpr + if file_tp.suffix[1:] == "gro": + struct_dict_run = dict_file_tp + self.logger.debug("dict_container %s", dict_container) + + # Outputs + sendout_options = self.sendout_option.value + for option in sendout_options: + data_dict = dict_container[option] + getattr(self, f"out_{option}").send(data_dict) + self.logger.info("Last MD run finished, sending out files in %s", data_dict) + + other_outputs = [ + "out_posreProt", + "out_posreLig", + "out_protItp", + "out_ligItp", + "out_index", + ] + fout_dicts = [ + premd_dict_posreProt, + premd_dict_posreLig, + premd_dict_protItp, + premd_dict_ligItp, + premd_dict_index, + ] + for out_option, data_dict in zip(other_outputs, fout_dicts): + self.logger.info("data_dict %s", data_dict) + convert_dict = convert_data_dict(data_dict) + self.logger.debug("convert_dict %s", convert_dict) + getattr(self, out_option).send(convert_dict) + + +@pytest.fixture +def protein_path(shared_datadir: Any) -> Any: + return shared_datadir / "pdbs" / "1L83.pdb" + + +@pytest.fixture +def ligand_path(shared_datadir: Any) -> Any: + return [shared_datadir / "ligs" / "ligand.pdb"] + + +@pytest.fixture +def mdp_path(shared_datadir: Any) -> Any: + return shared_datadir / "mdps" / "em.mdp" + + +@pytest.fixture +def mdps_path(shared_datadir: Any) -> Any: + return [shared_datadir / "mdps" / "em.mdp"] + + +class TestSuiteGmxMD: + def test_MDs( + self, + temp_working_dir: Any, + protein_path: Any, + ligand_path: Any, + mdp_path: Any, + mdps_path: Any, + test_config: Any, + ) -> None: + rig = TestRig(MDs, config=test_config) + params: list[dict[str, Any]] = [ + { + "ff": "amber03", + "ff_wat": "tip3p", + "replicas": 1, + "charge_method": "gas", + "box_type": "cubic", + "mdp_file": mdp_path, + "mdp_files": mdps_path, + "cpt_interval": 1, + "num_tomp": 16, + "batch_options": JobResourceConfig(cores_per_process=1), + "sendout_option": ["topol_tpr", "topol_top", "confout_gro", "ener_edr", "md_log"], + } + ] + for param in params: + res = rig.setup_run( + inputs={"inp": [protein_path], "inp_lig": [ligand_path]}, parameters=param + ) + tpr = res["out_topol_tpr"].get() + top = res["out_topol_top"].get() + confout = res["out_confout_gro"].get() + log = res["out_md_log"].get() + + assert top is not None, "The 'top' variable is None." + assert top.stat().st_size > 0.0 + + assert confout is not None, "The 'confout' variable is None." + assert confout.stat().st_size > 0.0 + + assert tpr is not None, "The 'tpr' variable is None." + assert tpr.stat().st_size > 0.0 + + assert log is not None, "The 'log' variable is None." + assert log.stat().st_size > 0.0 diff --git a/maize/steps/mai/gromacs/pbsa.py b/maize/steps/mai/gromacs/pbsa.py new file mode 100644 index 0000000..3d9d85f --- /dev/null +++ b/maize/steps/mai/gromacs/pbsa.py @@ -0,0 +1,221 @@ +from pathlib import Path +import shutil +from typing import Dict, Tuple +from maize.core.node import Node +from maize.core.interface import ( + Input, + Output, + Parameter, + FileParameter, + Flag, +) +from .file_utils import ( + get_group_ndx, + process_files, +) + + +class MMGPBSA(Node): + """ + End-state free enegy calculations with GROMACS files conducted by gmx_MMPBSA. + gmx_MMPBSA requires minimum processing on the input structure and trajectory files. + + Before running gmx_MMPBSA, you need to make sure trajectory doesn't contain PBC. + gmx trjconv is used to convert trajtory. + + Notes + ----- + For questions about gmx_MMPBSA, please visit its official documentation at + https://valdes-tresanco-ms.github.io/gmx_MMPBSA/dev/gmx_MMPBSA_running/ + + """ + + required_callables = ["gmx", "gmx_MMPBSA"] + + # Input + xtc_inp: Input[Dict[Tuple[int, str], Path]] = Input() + """Final GROMACS MD trajectory""" + tpr_inp: Input[Dict[Tuple[int, str], Path]] = Input() + """Structure file containing the system coordinates""" + top_inp: Input[Dict[Tuple[int, str], Path]] = Input() + """Topology file""" + + # Other inputs + posreProt_inp: Input[Dict[Tuple[int, str], Path]] = Input() + """Protein position rst file""" + + posreLig_inp: Input[Dict[Tuple[int, str], Path]] = Input() + """Ligand position rst file""" + + protitp_inp: Input[Dict[Tuple[int, str], Path]] = Input() + """Protein .itp file""" + + ligitp_inp: Input[Dict[Tuple[int, str], Path]] = Input() + """Ligand .itp file""" + + ndx_inp: Input[Dict[Tuple[int, str], Path]] = Input() + """Index file""" + # Output + gpbsa_results_out: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy") + """File contains results""" + + gpbsa_xtc_out: Output[Dict[Tuple[int, str], Path]] = Output(mode="copy") + """Fitted trajectory with no pbc""" + + # Parameter + fit: Parameter[str] = Parameter(default="rot+trans") + """Option to fit molecule to ref structure in the structure file. + The default value has been tested to be a reliable option in many tests + Please refer to the official documentaion for more options. + """ + + center: Flag = Flag(default=True) + """Option centers the system in the box. + User can select the group which is used to determine the geometrical center.""" + + mmpbsa_file: FileParameter[Path] = FileParameter() + """Input file containing all the specifications regarding the type of calculation that + is going to be performed""" + + lig_resnm: Parameter[str] = Parameter(default="MOL") + """The user can select the group which is used to determine the geometrical center.""" + + def run(self) -> None: + parent_workdir = self.work_dir.as_posix() + dict_xtc = self.xtc_inp.receive() + dict_tpr = self.tpr_inp.receive() + dict_top = self.top_inp.receive() + + dict_posreProt = self.posreProt_inp.receive() + dict_posreLig = self.posreLig_inp.receive() + dict_ligitp = self.ligitp_inp.receive() + dict_protitp = self.protitp_inp.receive() + + dict_ndx = self.ndx_inp.receive() + ligs_grp_ndx = get_group_ndx(dict_ndx, self.lig_resnm.value) + + gpbsa_f = self.mmpbsa_file.value + gpbsa_tp = self.mmpbsa_file.value.stem.capitalize() + gpbsa_commands = [] + lig_rep_gpbsa_dirs = [] + dict_gpbsa_results = {} + dict_final_xtc = {} + for k, v in dict_xtc.items(): + xtc_f = Path(v) + replica_num = k[0] + ligand_name = k[1] + idx_c = ligs_grp_ndx[ligand_name][0] + idx_p = ligs_grp_ndx[ligand_name][1] + idx_l = ligs_grp_ndx[ligand_name][2] + + # Get other files based on the replica_number and ligand_num of the xtc_f + tpr_f = dict_tpr[(replica_num, ligand_name)] + top_f = dict_top[(replica_num, ligand_name)] + + posreProt_f = dict_posreProt[(replica_num, ligand_name)] + posreLig_f = dict_posreLig[(replica_num, ligand_name)] + ligitp_f = dict_ligitp[(replica_num, ligand_name)] + protitp_f = dict_protitp[(replica_num, ligand_name)] + ndx_f = dict_ndx[(replica_num, ligand_name)] + + lig_rep_gpbsa = parent_workdir / Path(ligand_name) / f"Replica{replica_num}" / gpbsa_tp + lig_rep_gpbsa.mkdir(parents=True, exist_ok=True) + lig_rep_gpbsa_dirs.append(lig_rep_gpbsa) + + top_local = lig_rep_gpbsa / top_f.name + ndx_local = lig_rep_gpbsa / ndx_f.name + + shutil.copy(top_f, top_local) + shutil.copy(posreProt_f, lig_rep_gpbsa / posreProt_f.name) + shutil.copy(posreLig_f, lig_rep_gpbsa / posreLig_f.name) + shutil.copy(ligitp_f, lig_rep_gpbsa / ligitp_f.name) + shutil.copy(protitp_f, lig_rep_gpbsa / protitp_f.name) + shutil.copy(ndx_f, ndx_local) + + rmvpbc_xtc_whole = lig_rep_gpbsa / Path("traj_noPBC_whole.xtc") + rmvpbc_xtc_nojump_center = lig_rep_gpbsa / Path("traj_noPBC_whole_nojump.xtc") + fit_xtc = lig_rep_gpbsa / Path("traj_fit.xtc") + mmpbsa_fout = lig_rep_gpbsa / Path("FINAL_RESULTS_MMPBSA.dat") + + command_nopbc_whole = ( + f"{self.runnable['gmx']} trjconv " + f"-s {tpr_f.as_posix()} " + f"-f {xtc_f.as_posix()} " + f"-o {rmvpbc_xtc_whole.as_posix()} " + f"-pbc whole " + f"-n {ndx_local.as_posix()} " + ) + + run_nopbc_whole = self.run_command( + command_nopbc_whole, + command_input="0" + "\n" + "q" + "\n", + verbose=True, + raise_on_failure=False, + ) + if run_nopbc_whole.returncode != 0: + continue + + # Remove the PBC and center + command_nopbc_center = ( + f"{self.runnable['gmx']} trjconv " + f"-s {tpr_f.as_posix()} " + f"-f {rmvpbc_xtc_whole.as_posix()} " + f"-o {rmvpbc_xtc_nojump_center.as_posix()} " + f"-pbc nojump " + f"-center " + f"-n {ndx_local.as_posix()} " + ) + + run_nopbc_center = self.run_command( + command_nopbc_center, + command_input=f"{idx_l} \n" + "0 \n" + "q\n", + verbose=True, + raise_on_failure=False, + ) + if run_nopbc_center.returncode != 0: + continue + + # Fit molecule to reference structure + command_fit = ( + f"{self.runnable['gmx']} trjconv " + f"-s {tpr_f.as_posix()} " + f"-f {rmvpbc_xtc_nojump_center.as_posix()} " + f"-o {fit_xtc.as_posix()} " + f"-n {ndx_local.as_posix()} " + f"-fit {self.fit.value} " + ) + run_fit = self.run_command( + command_fit, command_input=f"{idx_c} \n" + "0 \n" + "q\n", verbose=True + ) + if run_fit.returncode != 0: + continue + + # PBSA part + local_gpbsain = lig_rep_gpbsa / gpbsa_f.name + shutil.copy(gpbsa_f, local_gpbsain) + + command_gmxmmpbsa = ( + f"{self.runnable['gmx_MMPBSA']} " + f"-i {local_gpbsain.as_posix()} " # .in file + f"-cs {tpr_f.as_posix()} " + f"-cg {idx_p} {idx_l} " + f"-ci {ndx_f.as_posix()} " + f"-ct {fit_xtc.as_posix()} " + f"-cp {top_local.as_posix()} " + f"-o {mmpbsa_fout.as_posix()} " # FINAL_RESULTS_MMPBSA.dat + f"-nogui " + ) + gpbsa_commands.append(command_gmxmmpbsa) + + self.run_multi( + commands=gpbsa_commands, + working_dirs=lig_rep_gpbsa_dirs, + verbose=True, + raise_on_failure=False, + ) + + dict_gpbsa_results = process_files(lig_rep_gpbsa_dirs, gpbsa_tp, mmpbsa_fout.name) + dict_final_xtc = process_files(lig_rep_gpbsa_dirs, gpbsa_tp, fit_xtc.name) + + self.gpbsa_results_out.send(dict_gpbsa_results) + self.gpbsa_xtc_out.send(dict_final_xtc) diff --git a/maize/steps/mai/md_sim/__init__.py b/maize/steps/mai/md_sim/__init__.py new file mode 100644 index 0000000..54744dc --- /dev/null +++ b/maize/steps/mai/md_sim/__init__.py @@ -0,0 +1,11 @@ +""" +MD +^^ + +Steps performing molecular dynamics simulations or related procedures. + +""" + +from .ofe import OpenRFE, SaveOpenFEResults, MakeAbsolute + +__all__ = ["OpenRFE", "SaveOpenFEResults", "MakeAbsolute"] diff --git a/maize/steps/mai/md_sim/data/network.graphml b/maize/steps/mai/md_sim/data/network.graphml new file mode 100644 index 0000000..a3faf83 --- /dev/null +++ b/maize/steps/mai/md_sim/data/network.graphml @@ -0,0 +1,15 @@ + + + + + + {"__module__": "gufe.components.smallmoleculecomponent", "__qualname__": "SmallMoleculeComponent", "atoms": 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-25.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1220 -13.0350 -26.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.4510 -13.6970 -27.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + -14.4100 -15.1000 -27.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + -16.8480 -15.5680 -23.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 + -14.0600 -23.6410 -25.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 + -15.3780 -24.4500 -25.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0690 -23.9720 -24.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -13.3490 -23.8340 -27.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.1860 -11.6860 -26.7390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + -13.0700 -25.1540 -27.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + -12.1060 -25.0500 -28.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + -10.8480 -24.6150 -28.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 + -15.2890 -19.7070 -23.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.8480 -19.5210 -27.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.7510 -22.1000 -23.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + -14.3590 -21.8990 -27.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.4070 -17.9380 -23.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 + -16.2370 -13.2480 -24.8760 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0 0 0 + 12 13 1 0 0 0 0 + 12 9 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 13 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 2 0 0 0 0 + 16 11 1 0 0 0 0 + 18 7 1 0 0 0 0 + 18 20 1 0 0 0 0 + 19 18 1 0 0 0 0 + 19 34 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 18 1 0 0 0 0 + 22 14 1 0 0 0 0 + 23 21 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 23 1 0 0 0 0 + 25 44 1 0 0 0 0 + 27 3 1 0 0 0 0 + 29 6 1 0 0 0 0 + 32 15 1 0 0 0 0 + 33 16 1 0 0 0 0 + 35 19 1 0 0 0 0 + 36 19 1 0 0 0 0 + 38 20 1 0 0 0 0 + 40 23 1 0 0 0 0 + 42 24 1 0 0 0 0 + 43 24 1 0 0 0 0 +M END +$$$$ diff --git a/maize/steps/mai/md_sim/data/tnks.pdb b/maize/steps/mai/md_sim/data/tnks.pdb new file mode 100644 index 0000000..e24f41d --- /dev/null +++ b/maize/steps/mai/md_sim/data/tnks.pdb @@ -0,0 +1,3450 @@ +TITLE 2 41 +REMARK 4 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 +REMARK 888 +REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +CRYST1 91.100 98.340 118.730 90.00 90.00 90.00 C 2 2 21 16 +ATOM 1 CH3 ACE A 951 -18.226 -30.914 -5.510 1.00 0.00 C +ATOM 2 C ACE A 951 -18.182 -29.941 -4.337 1.00 0.00 C +ATOM 3 O ACE A 951 -19.133 -29.877 -3.560 1.00 0.00 O +ATOM 4 HH31 ACE A 951 -17.323 -30.855 -6.118 1.00 0.00 H +ATOM 5 HH32 ACE A 951 -18.328 -31.936 -5.146 1.00 0.00 H +ATOM 6 HH33 ACE A 951 -19.082 -30.691 -6.148 1.00 0.00 H +ATOM 7 N GLY A 952 -17.079 -29.182 -4.222 1.00 0.00 N +ATOM 8 CA GLY A 952 -16.870 -28.178 -3.173 1.00 0.00 C +ATOM 9 C GLY A 952 -17.616 -26.859 -3.447 1.00 0.00 C +ATOM 10 O GLY A 952 -17.638 -25.993 -2.573 1.00 0.00 O +ATOM 11 H GLY A 952 -16.334 -29.295 -4.894 1.00 0.00 H +ATOM 12 HA3 GLY A 952 -15.803 -27.964 -3.104 1.00 0.00 H +ATOM 13 HA2 GLY A 952 -17.177 -28.573 -2.203 1.00 0.00 H +ATOM 14 N THR A 953 -18.212 -26.700 -4.642 1.00 0.00 N +ATOM 15 CA THR A 953 -19.007 -25.539 -5.033 1.00 0.00 C +ATOM 16 C THR A 953 -20.464 -25.703 -4.575 1.00 0.00 C +ATOM 17 O THR A 953 -21.045 -26.773 -4.762 1.00 0.00 O +ATOM 18 CB THR A 953 -19.018 -25.366 -6.576 1.00 0.00 C +ATOM 19 CG2 THR A 953 -19.910 -24.238 -7.133 1.00 0.00 C +ATOM 20 OG1 THR A 953 -17.696 -25.122 -7.001 1.00 0.00 O +ATOM 21 H THR A 953 -18.167 -27.449 -5.318 1.00 0.00 H +ATOM 22 HA THR A 953 -18.578 -24.643 -4.583 1.00 0.00 H +ATOM 23 HB THR A 953 -19.329 -26.303 -7.040 1.00 0.00 H +ATOM 24 HG21 THR A 953 -19.762 -24.117 -8.206 1.00 0.00 H +ATOM 25 HG22 THR A 953 -20.970 -24.444 -6.987 1.00 0.00 H +ATOM 26 HG23 THR A 953 -19.686 -23.286 -6.650 1.00 0.00 H +ATOM 27 HG1 THR A 953 -17.715 -24.776 -7.901 1.00 0.00 H +ATOM 28 N ILE A 954 -21.029 -24.609 -4.046 1.00 0.00 N +ATOM 29 CA ILE A 954 -22.461 -24.455 -3.794 1.00 0.00 C +ATOM 30 C ILE A 954 -22.961 -23.207 -4.545 1.00 0.00 C +ATOM 31 O ILE A 954 -22.200 -22.256 -4.740 1.00 0.00 O +ATOM 32 CB ILE A 954 -22.783 -24.329 -2.274 1.00 0.00 C +ATOM 33 CG2 ILE A 954 -22.370 -25.616 -1.534 1.00 0.00 C +ATOM 34 CG1 ILE A 954 -22.220 -23.061 -1.583 1.00 0.00 C +ATOM 35 CD ILE A 954 -22.580 -22.937 -0.097 1.00 0.00 C +ATOM 36 H ILE A 954 -20.472 -23.775 -3.915 1.00 0.00 H +ATOM 37 HA ILE A 954 -23.008 -25.312 -4.193 1.00 0.00 H +ATOM 38 HB ILE A 954 -23.870 -24.270 -2.192 1.00 0.00 H +ATOM 39 HG21 ILE A 954 -22.751 -25.636 -0.513 1.00 0.00 H +ATOM 40 HG22 ILE A 954 -22.761 -26.501 -2.037 1.00 0.00 H +ATOM 41 HG23 ILE A 954 -21.285 -25.717 -1.484 1.00 0.00 H +ATOM 42 HG13 ILE A 954 -22.592 -22.166 -2.078 1.00 0.00 H +ATOM 43 HG12 ILE A 954 -21.134 -23.043 -1.685 1.00 0.00 H +ATOM 44 HD1 ILE A 954 -22.509 -21.901 0.233 1.00 0.00 H +ATOM 45 HD2 ILE A 954 -23.598 -23.277 0.098 1.00 0.00 H +ATOM 46 HD3 ILE A 954 -21.904 -23.526 0.523 1.00 0.00 H +ATOM 47 N LEU A 955 -24.232 -23.257 -4.968 1.00 0.00 N +ATOM 48 CA LEU A 955 -24.895 -22.202 -5.728 1.00 0.00 C +ATOM 49 C LEU A 955 -25.962 -21.562 -4.835 1.00 0.00 C +ATOM 50 O LEU A 955 -26.940 -22.224 -4.487 1.00 0.00 O +ATOM 51 CB LEU A 955 -25.519 -22.803 -7.006 1.00 0.00 C +ATOM 52 CG LEU A 955 -24.499 -23.344 -8.033 1.00 0.00 C +ATOM 53 CD1 LEU A 955 -25.212 -24.089 -9.182 1.00 0.00 C +ATOM 54 CD2 LEU A 955 -23.540 -22.249 -8.546 1.00 0.00 C +ATOM 55 H LEU A 955 -24.797 -24.069 -4.760 1.00 0.00 H +ATOM 56 HA LEU A 955 -24.184 -21.430 -6.019 1.00 0.00 H +ATOM 57 HB3 LEU A 955 -26.126 -22.040 -7.492 1.00 0.00 H +ATOM 58 HB2 LEU A 955 -26.208 -23.602 -6.726 1.00 0.00 H +ATOM 59 HG LEU A 955 -23.887 -24.091 -7.524 1.00 0.00 H +ATOM 60 HD11 LEU A 955 -24.831 -25.106 -9.278 1.00 0.00 H +ATOM 61 HD12 LEU A 955 -26.287 -24.162 -9.017 1.00 0.00 H +ATOM 62 HD13 LEU A 955 -25.080 -23.604 -10.148 1.00 0.00 H +ATOM 63 HD21 LEU A 955 -23.424 -22.264 -9.628 1.00 0.00 H +ATOM 64 HD22 LEU A 955 -23.877 -21.245 -8.283 1.00 0.00 H +ATOM 65 HD23 LEU A 955 -22.546 -22.384 -8.120 1.00 0.00 H +ATOM 66 N ILE A 956 -25.733 -20.292 -4.470 1.00 0.00 N +ATOM 67 CA ILE A 956 -26.591 -19.525 -3.571 1.00 0.00 C +ATOM 68 C ILE A 956 -27.421 -18.539 -4.411 1.00 0.00 C +ATOM 69 O ILE A 956 -26.870 -17.567 -4.929 1.00 0.00 O +ATOM 70 CB ILE A 956 -25.742 -18.736 -2.527 1.00 0.00 C +ATOM 71 CG2 ILE A 956 -26.589 -17.852 -1.583 1.00 0.00 C +ATOM 72 CG1 ILE A 956 -24.798 -19.656 -1.714 1.00 0.00 C +ATOM 73 CD ILE A 956 -25.485 -20.825 -0.988 1.00 0.00 C +ATOM 74 H ILE A 956 -24.902 -19.820 -4.802 1.00 0.00 H +ATOM 75 HA ILE A 956 -27.275 -20.184 -3.034 1.00 0.00 H +ATOM 76 HB ILE A 956 -25.085 -18.058 -3.071 1.00 0.00 H +ATOM 77 HG21 ILE A 956 -25.959 -17.359 -0.841 1.00 0.00 H +ATOM 78 HG22 ILE A 956 -27.115 -17.062 -2.119 1.00 0.00 H +ATOM 79 HG23 ILE A 956 -27.335 -18.437 -1.046 1.00 0.00 H +ATOM 80 HG13 ILE A 956 -24.236 -19.061 -0.994 1.00 0.00 H +ATOM 81 HG12 ILE A 956 -24.043 -20.069 -2.384 1.00 0.00 H +ATOM 82 HD1 ILE A 956 -24.968 -21.058 -0.058 1.00 0.00 H +ATOM 83 HD2 ILE A 956 -26.522 -20.606 -0.737 1.00 0.00 H +ATOM 84 HD3 ILE A 956 -25.475 -21.724 -1.604 1.00 0.00 H +ATOM 85 N ASP A 957 -28.728 -18.825 -4.538 1.00 0.00 N +ATOM 86 CA ASP A 957 -29.697 -18.029 -5.302 1.00 0.00 C +ATOM 87 C ASP A 957 -29.878 -16.632 -4.682 1.00 0.00 C +ATOM 88 O ASP A 957 -30.143 -16.535 -3.483 1.00 0.00 O +ATOM 89 CB ASP A 957 -31.096 -18.695 -5.453 1.00 0.00 C +ATOM 90 CG ASP A 957 -31.170 -20.177 -5.875 1.00 0.00 C +ATOM 91 OD1 ASP A 957 -30.156 -20.745 -6.336 1.00 0.00 O +ATOM 92 OD2 ASP A 957 -32.303 -20.704 -5.836 1.00 0.00 O1- +ATOM 93 H ASP A 957 -29.095 -19.662 -4.107 1.00 0.00 H +ATOM 94 HA ASP A 957 -29.287 -17.907 -6.306 1.00 0.00 H +ATOM 95 HB3 ASP A 957 -31.664 -18.132 -6.197 1.00 0.00 H +ATOM 96 HB2 ASP A 957 -31.643 -18.609 -4.512 1.00 0.00 H +ATOM 97 N LEU A 958 -29.758 -15.587 -5.516 1.00 0.00 N +ATOM 98 CA LEU A 958 -30.001 -14.199 -5.126 1.00 0.00 C +ATOM 99 C LEU A 958 -31.468 -13.837 -5.412 1.00 0.00 C +ATOM 100 O LEU A 958 -31.992 -14.194 -6.469 1.00 0.00 O +ATOM 101 CB LEU A 958 -29.048 -13.258 -5.899 1.00 0.00 C +ATOM 102 CG LEU A 958 -27.539 -13.486 -5.655 1.00 0.00 C +ATOM 103 CD1 LEU A 958 -26.691 -12.628 -6.621 1.00 0.00 C +ATOM 104 CD2 LEU A 958 -27.142 -13.280 -4.176 1.00 0.00 C +ATOM 105 H LEU A 958 -29.543 -15.740 -6.493 1.00 0.00 H +ATOM 106 HA LEU A 958 -29.824 -14.080 -4.057 1.00 0.00 H +ATOM 107 HB3 LEU A 958 -29.281 -12.225 -5.638 1.00 0.00 H +ATOM 108 HB2 LEU A 958 -29.245 -13.355 -6.966 1.00 0.00 H +ATOM 109 HG LEU A 958 -27.323 -14.527 -5.905 1.00 0.00 H +ATOM 110 HD11 LEU A 958 -26.032 -13.258 -7.218 1.00 0.00 H +ATOM 111 HD12 LEU A 958 -27.308 -12.060 -7.318 1.00 0.00 H +ATOM 112 HD13 LEU A 958 -26.060 -11.907 -6.103 1.00 0.00 H +ATOM 113 HD21 LEU A 958 -26.328 -12.567 -4.050 1.00 0.00 H +ATOM 114 HD22 LEU A 958 -27.967 -12.905 -3.573 1.00 0.00 H +ATOM 115 HD23 LEU A 958 -26.817 -14.221 -3.731 1.00 0.00 H +ATOM 116 N SER A 959 -32.093 -13.123 -4.462 1.00 0.00 N +ATOM 117 CA SER A 959 -33.472 -12.634 -4.548 1.00 0.00 C +ATOM 118 C SER A 959 -33.595 -11.506 -5.599 1.00 0.00 C +ATOM 119 O SER A 959 -32.707 -10.658 -5.636 1.00 0.00 O +ATOM 120 CB SER A 959 -33.872 -12.118 -3.148 1.00 0.00 C +ATOM 121 OG SER A 959 -35.195 -11.615 -3.129 1.00 0.00 O +ATOM 122 H SER A 959 -31.585 -12.863 -3.629 1.00 0.00 H +ATOM 123 HA SER A 959 -34.100 -13.490 -4.788 1.00 0.00 H +ATOM 124 HB3 SER A 959 -33.201 -11.325 -2.819 1.00 0.00 H +ATOM 125 HB2 SER A 959 -33.798 -12.920 -2.413 1.00 0.00 H +ATOM 126 HG SER A 959 -35.405 -11.326 -2.236 1.00 0.00 H +ATOM 127 N PRO A 960 -34.701 -11.459 -6.382 1.00 0.00 N +ATOM 128 CA PRO A 960 -35.049 -10.294 -7.229 1.00 0.00 C +ATOM 129 C PRO A 960 -35.042 -8.909 -6.548 1.00 0.00 C +ATOM 130 O PRO A 960 -34.743 -7.919 -7.214 1.00 0.00 O +ATOM 131 CD PRO A 960 -35.697 -12.522 -6.529 1.00 0.00 C +ATOM 132 CG PRO A 960 -36.481 -12.154 -7.781 1.00 0.00 C +ATOM 133 CB PRO A 960 -36.444 -10.637 -7.776 1.00 0.00 C +ATOM 134 HD2 PRO A 960 -36.345 -12.525 -5.651 1.00 0.00 H +ATOM 135 HD3 PRO A 960 -35.253 -13.512 -6.642 1.00 0.00 H +ATOM 136 HG2 PRO A 960 -37.491 -12.565 -7.797 1.00 0.00 H +ATOM 137 HG3 PRO A 960 -35.953 -12.522 -8.662 1.00 0.00 H +ATOM 138 HB2 PRO A 960 -37.223 -10.260 -7.110 1.00 0.00 H +ATOM 139 HB3 PRO A 960 -36.622 -10.216 -8.766 1.00 0.00 H +ATOM 140 HA PRO A 960 -34.342 -10.285 -8.053 1.00 0.00 H +ATOM 141 N ASP A 961 -35.351 -8.879 -5.240 1.00 0.00 N +ATOM 142 CA ASP A 961 -35.377 -7.684 -4.389 1.00 0.00 C +ATOM 143 C ASP A 961 -33.975 -7.206 -3.959 1.00 0.00 C +ATOM 144 O ASP A 961 -33.849 -6.053 -3.543 1.00 0.00 O +ATOM 145 CB ASP A 961 -36.257 -7.886 -3.126 1.00 0.00 C +ATOM 146 CG ASP A 961 -37.690 -8.410 -3.349 1.00 0.00 C +ATOM 147 OD1 ASP A 961 -38.246 -8.206 -4.452 1.00 0.00 O +ATOM 148 OD2 ASP A 961 -38.261 -8.905 -2.353 1.00 0.00 O1- +ATOM 149 H ASP A 961 -35.597 -9.744 -4.779 1.00 0.00 H +ATOM 150 HA ASP A 961 -35.816 -6.873 -4.973 1.00 0.00 H +ATOM 151 HB3 ASP A 961 -36.349 -6.937 -2.594 1.00 0.00 H +ATOM 152 HB2 ASP A 961 -35.754 -8.580 -2.450 1.00 0.00 H +ATOM 153 N ASP A 962 -32.958 -8.081 -4.053 1.00 0.00 N +ATOM 154 CA ASP A 962 -31.567 -7.813 -3.680 1.00 0.00 C +ATOM 155 C ASP A 962 -30.910 -6.861 -4.697 1.00 0.00 C +ATOM 156 O ASP A 962 -31.063 -7.052 -5.903 1.00 0.00 O +ATOM 157 CB ASP A 962 -30.779 -9.146 -3.559 1.00 0.00 C +ATOM 158 CG ASP A 962 -29.373 -9.121 -2.931 1.00 0.00 C +ATOM 159 OD1 ASP A 962 -28.964 -8.085 -2.359 1.00 0.00 O +ATOM 160 OD2 ASP A 962 -28.738 -10.196 -2.984 1.00 0.00 O1- +ATOM 161 H ASP A 962 -33.135 -8.997 -4.443 1.00 0.00 H +ATOM 162 HA ASP A 962 -31.584 -7.328 -2.701 1.00 0.00 H +ATOM 163 HB3 ASP A 962 -30.688 -9.596 -4.548 1.00 0.00 H +ATOM 164 HB2 ASP A 962 -31.377 -9.853 -2.984 1.00 0.00 H +ATOM 165 N LYS A 963 -30.148 -5.884 -4.180 1.00 0.00 N +ATOM 166 CA LYS A 963 -29.316 -4.960 -4.954 1.00 0.00 C +ATOM 167 C LYS A 963 -28.206 -5.661 -5.766 1.00 0.00 C +ATOM 168 O LYS A 963 -27.828 -5.146 -6.817 1.00 0.00 O +ATOM 169 CB LYS A 963 -28.734 -3.888 -4.003 1.00 0.00 C +ATOM 170 CG LYS A 963 -27.732 -4.416 -2.953 1.00 0.00 C +ATOM 171 CD LYS A 963 -27.211 -3.320 -2.015 1.00 0.00 C +ATOM 172 CE LYS A 963 -26.204 -3.873 -0.992 1.00 0.00 C +ATOM 173 NZ LYS A 963 -25.698 -2.820 -0.095 1.00 0.00 N1+ +ATOM 174 H LYS A 963 -30.059 -5.821 -3.176 1.00 0.00 H +ATOM 175 HA LYS A 963 -29.972 -4.454 -5.664 1.00 0.00 H +ATOM 176 HB3 LYS A 963 -29.556 -3.378 -3.498 1.00 0.00 H +ATOM 177 HB2 LYS A 963 -28.236 -3.124 -4.601 1.00 0.00 H +ATOM 178 HG3 LYS A 963 -26.877 -4.876 -3.449 1.00 0.00 H +ATOM 179 HG2 LYS A 963 -28.199 -5.204 -2.360 1.00 0.00 H +ATOM 180 HD3 LYS A 963 -28.054 -2.859 -1.498 1.00 0.00 H +ATOM 181 HD2 LYS A 963 -26.744 -2.533 -2.609 1.00 0.00 H +ATOM 182 HE3 LYS A 963 -25.357 -4.329 -1.506 1.00 0.00 H +ATOM 183 HE2 LYS A 963 -26.670 -4.653 -0.388 1.00 0.00 H +ATOM 184 HZ1 LYS A 963 -26.469 -2.409 0.412 1.00 0.00 H +ATOM 185 HZ2 LYS A 963 -25.041 -3.222 0.559 1.00 0.00 H +ATOM 186 HZ3 LYS A 963 -25.235 -2.106 -0.640 1.00 0.00 H +ATOM 187 N GLU A 964 -27.715 -6.815 -5.276 1.00 0.00 N +ATOM 188 CA GLU A 964 -26.668 -7.607 -5.922 1.00 0.00 C +ATOM 189 C GLU A 964 -27.195 -8.387 -7.142 1.00 0.00 C +ATOM 190 O GLU A 964 -26.462 -8.516 -8.120 1.00 0.00 O +ATOM 191 CB GLU A 964 -25.999 -8.514 -4.871 1.00 0.00 C +ATOM 192 CG GLU A 964 -24.694 -9.181 -5.359 1.00 0.00 C +ATOM 193 CD GLU A 964 -23.922 -9.969 -4.288 1.00 0.00 C +ATOM 194 OE1 GLU A 964 -24.479 -10.260 -3.206 1.00 0.00 O +ATOM 195 OE2 GLU A 964 -22.748 -10.287 -4.577 1.00 0.00 O1- +ATOM 196 H GLU A 964 -28.072 -7.178 -4.402 1.00 0.00 H +ATOM 197 HA GLU A 964 -25.907 -6.911 -6.279 1.00 0.00 H +ATOM 198 HB3 GLU A 964 -26.703 -9.290 -4.569 1.00 0.00 H +ATOM 199 HB2 GLU A 964 -25.794 -7.927 -3.974 1.00 0.00 H +ATOM 200 HG3 GLU A 964 -24.033 -8.410 -5.760 1.00 0.00 H +ATOM 201 HG2 GLU A 964 -24.905 -9.858 -6.187 1.00 0.00 H +ATOM 202 N PHE A 965 -28.467 -8.825 -7.100 1.00 0.00 N +ATOM 203 CA PHE A 965 -29.194 -9.374 -8.249 1.00 0.00 C +ATOM 204 C PHE A 965 -29.423 -8.300 -9.328 1.00 0.00 C +ATOM 205 O PHE A 965 -29.140 -8.543 -10.499 1.00 0.00 O +ATOM 206 CB PHE A 965 -30.526 -9.986 -7.757 1.00 0.00 C +ATOM 207 CG PHE A 965 -31.438 -10.628 -8.795 1.00 0.00 C +ATOM 208 CD1 PHE A 965 -32.275 -9.837 -9.612 1.00 0.00 C +ATOM 209 CE1 PHE A 965 -33.080 -10.439 -10.570 1.00 0.00 C +ATOM 210 CZ PHE A 965 -33.043 -11.814 -10.757 1.00 0.00 C +ATOM 211 CE2 PHE A 965 -32.202 -12.601 -9.983 1.00 0.00 C +ATOM 212 CD2 PHE A 965 -31.393 -12.020 -9.017 1.00 0.00 C +ATOM 213 H PHE A 965 -29.012 -8.674 -6.262 1.00 0.00 H +ATOM 214 HA PHE A 965 -28.590 -10.173 -8.683 1.00 0.00 H +ATOM 215 HB3 PHE A 965 -31.112 -9.219 -7.252 1.00 0.00 H +ATOM 216 HB2 PHE A 965 -30.313 -10.733 -6.994 1.00 0.00 H +ATOM 217 HD1 PHE A 965 -32.317 -8.766 -9.479 1.00 0.00 H +ATOM 218 HE1 PHE A 965 -33.743 -9.834 -11.169 1.00 0.00 H +ATOM 219 HZ PHE A 965 -33.672 -12.271 -11.507 1.00 0.00 H +ATOM 220 HE2 PHE A 965 -32.179 -13.669 -10.133 1.00 0.00 H +ATOM 221 HD2 PHE A 965 -30.748 -12.645 -8.421 1.00 0.00 H +ATOM 222 N GLN A 966 -29.922 -7.131 -8.894 1.00 0.00 N +ATOM 223 CA GLN A 966 -30.278 -5.993 -9.741 1.00 0.00 C +ATOM 224 C GLN A 966 -29.089 -5.368 -10.488 1.00 0.00 C +ATOM 225 O GLN A 966 -29.249 -5.012 -11.652 1.00 0.00 O +ATOM 226 CB GLN A 966 -31.016 -4.945 -8.888 1.00 0.00 C +ATOM 227 CG GLN A 966 -32.422 -5.403 -8.450 1.00 0.00 C +ATOM 228 CD GLN A 966 -33.039 -4.520 -7.362 1.00 0.00 C +ATOM 229 OE1 GLN A 966 -32.574 -3.415 -7.091 1.00 0.00 O +ATOM 230 NE2 GLN A 966 -34.108 -5.010 -6.733 1.00 0.00 N +ATOM 231 H GLN A 966 -30.126 -7.023 -7.910 1.00 0.00 H +ATOM 232 HA GLN A 966 -30.972 -6.361 -10.501 1.00 0.00 H +ATOM 233 HB3 GLN A 966 -31.109 -4.008 -9.440 1.00 0.00 H +ATOM 234 HB2 GLN A 966 -30.408 -4.718 -8.011 1.00 0.00 H +ATOM 235 HG3 GLN A 966 -32.387 -6.425 -8.072 1.00 0.00 H +ATOM 236 HG2 GLN A 966 -33.090 -5.422 -9.312 1.00 0.00 H +ATOM 237 HE22 GLN A 966 -34.554 -4.480 -6.000 1.00 0.00 H +ATOM 238 HE21 GLN A 966 -34.458 -5.932 -6.966 1.00 0.00 H +ATOM 239 N SER A 967 -27.925 -5.268 -9.822 1.00 0.00 N +ATOM 240 CA SER A 967 -26.683 -4.747 -10.401 1.00 0.00 C +ATOM 241 C SER A 967 -26.039 -5.698 -11.429 1.00 0.00 C +ATOM 242 O SER A 967 -25.521 -5.216 -12.437 1.00 0.00 O +ATOM 243 CB SER A 967 -25.712 -4.338 -9.272 1.00 0.00 C +ATOM 244 OG SER A 967 -25.197 -5.447 -8.561 1.00 0.00 O +ATOM 245 H SER A 967 -27.880 -5.561 -8.856 1.00 0.00 H +ATOM 246 HA SER A 967 -26.942 -3.831 -10.935 1.00 0.00 H +ATOM 247 HB3 SER A 967 -26.203 -3.661 -8.572 1.00 0.00 H +ATOM 248 HB2 SER A 967 -24.869 -3.788 -9.692 1.00 0.00 H +ATOM 249 HG SER A 967 -25.888 -5.787 -7.987 1.00 0.00 H +ATOM 250 N VAL A 968 -26.116 -7.019 -11.180 1.00 0.00 N +ATOM 251 CA VAL A 968 -25.644 -8.056 -12.101 1.00 0.00 C +ATOM 252 C VAL A 968 -26.552 -8.176 -13.343 1.00 0.00 C +ATOM 253 O VAL A 968 -26.019 -8.340 -14.441 1.00 0.00 O +ATOM 254 CB VAL A 968 -25.501 -9.437 -11.392 1.00 0.00 C +ATOM 255 CG1 VAL A 968 -25.273 -10.638 -12.335 1.00 0.00 C +ATOM 256 CG2 VAL A 968 -24.361 -9.402 -10.357 1.00 0.00 C +ATOM 257 H VAL A 968 -26.547 -7.343 -10.325 1.00 0.00 H +ATOM 258 HA VAL A 968 -24.653 -7.760 -12.453 1.00 0.00 H +ATOM 259 HB VAL A 968 -26.423 -9.627 -10.841 1.00 0.00 H +ATOM 260 HG11 VAL A 968 -25.013 -11.538 -11.777 1.00 0.00 H +ATOM 261 HG12 VAL A 968 -26.161 -10.875 -12.920 1.00 0.00 H +ATOM 262 HG13 VAL A 968 -24.456 -10.441 -13.029 1.00 0.00 H +ATOM 263 HG21 VAL A 968 -24.357 -10.308 -9.751 1.00 0.00 H +ATOM 264 HG22 VAL A 968 -23.388 -9.324 -10.839 1.00 0.00 H +ATOM 265 HG23 VAL A 968 -24.446 -8.555 -9.677 1.00 0.00 H +ATOM 266 N GLU A 969 -27.881 -8.028 -13.164 1.00 0.00 N +ATOM 267 CA GLU A 969 -28.840 -7.932 -14.266 1.00 0.00 C +ATOM 268 C GLU A 969 -28.682 -6.646 -15.097 1.00 0.00 C +ATOM 269 O GLU A 969 -28.789 -6.727 -16.317 1.00 0.00 O +ATOM 270 CB GLU A 969 -30.296 -8.175 -13.798 1.00 0.00 C +ATOM 271 CG GLU A 969 -31.352 -7.906 -14.907 1.00 0.00 C +ATOM 272 CD GLU A 969 -32.765 -8.459 -14.683 1.00 0.00 C +ATOM 273 OE1 GLU A 969 -33.058 -8.951 -13.573 1.00 0.00 O +ATOM 274 OE2 GLU A 969 -33.544 -8.386 -15.661 1.00 0.00 O1- +ATOM 275 H GLU A 969 -28.254 -7.917 -12.231 1.00 0.00 H +ATOM 276 HA GLU A 969 -28.615 -8.760 -14.939 1.00 0.00 H +ATOM 277 HB3 GLU A 969 -30.515 -7.564 -12.920 1.00 0.00 H +ATOM 278 HB2 GLU A 969 -30.373 -9.213 -13.470 1.00 0.00 H +ATOM 279 HG3 GLU A 969 -30.988 -8.316 -15.849 1.00 0.00 H +ATOM 280 HG2 GLU A 969 -31.451 -6.830 -15.062 1.00 0.00 H +ATOM 281 N GLU A 970 -28.424 -5.497 -14.449 1.00 0.00 N +ATOM 282 CA GLU A 970 -28.257 -4.206 -15.121 1.00 0.00 C +ATOM 283 C GLU A 970 -27.073 -4.188 -16.104 1.00 0.00 C +ATOM 284 O GLU A 970 -27.254 -3.772 -17.247 1.00 0.00 O +ATOM 285 CB GLU A 970 -28.204 -3.062 -14.079 1.00 0.00 C +ATOM 286 CG GLU A 970 -27.928 -1.639 -14.630 1.00 0.00 C +ATOM 287 CD GLU A 970 -28.958 -1.092 -15.638 1.00 0.00 C +ATOM 288 OE1 GLU A 970 -30.135 -1.516 -15.590 1.00 0.00 O +ATOM 289 OE2 GLU A 970 -28.547 -0.230 -16.445 1.00 0.00 O1- +ATOM 290 H GLU A 970 -28.377 -5.487 -13.439 1.00 0.00 H +ATOM 291 HA GLU A 970 -29.157 -4.062 -15.722 1.00 0.00 H +ATOM 292 HB3 GLU A 970 -27.443 -3.296 -13.334 1.00 0.00 H +ATOM 293 HB2 GLU A 970 -29.145 -3.045 -13.527 1.00 0.00 H +ATOM 294 HG3 GLU A 970 -26.931 -1.600 -15.071 1.00 0.00 H +ATOM 295 HG2 GLU A 970 -27.899 -0.943 -13.791 1.00 0.00 H +ATOM 296 N GLU A 971 -25.910 -4.692 -15.658 1.00 0.00 N +ATOM 297 CA GLU A 971 -24.706 -4.846 -16.477 1.00 0.00 C +ATOM 298 C GLU A 971 -24.853 -5.908 -17.589 1.00 0.00 C +ATOM 299 O GLU A 971 -24.283 -5.736 -18.665 1.00 0.00 O +ATOM 300 CB GLU A 971 -23.506 -5.095 -15.532 1.00 0.00 C +ATOM 301 CG GLU A 971 -22.127 -5.367 -16.184 1.00 0.00 C +ATOM 302 CD GLU A 971 -21.492 -4.236 -17.011 1.00 0.00 C +ATOM 303 OE1 GLU A 971 -22.007 -3.096 -16.992 1.00 0.00 O +ATOM 304 OE2 GLU A 971 -20.459 -4.539 -17.647 1.00 0.00 O1- +ATOM 305 H GLU A 971 -25.843 -5.014 -14.702 1.00 0.00 H +ATOM 306 HA GLU A 971 -24.548 -3.893 -16.982 1.00 0.00 H +ATOM 307 HB3 GLU A 971 -23.743 -5.940 -14.883 1.00 0.00 H +ATOM 308 HB2 GLU A 971 -23.409 -4.243 -14.856 1.00 0.00 H +ATOM 309 HG3 GLU A 971 -22.173 -6.270 -16.788 1.00 0.00 H +ATOM 310 HG2 GLU A 971 -21.421 -5.583 -15.387 1.00 0.00 H +ATOM 311 N MET A 972 -25.649 -6.959 -17.331 1.00 0.00 N +ATOM 312 CA MET A 972 -26.021 -7.996 -18.296 1.00 0.00 C +ATOM 313 C MET A 972 -26.908 -7.441 -19.429 1.00 0.00 C +ATOM 314 O MET A 972 -26.585 -7.650 -20.594 1.00 0.00 O +ATOM 315 CB MET A 972 -26.638 -9.180 -17.512 1.00 0.00 C +ATOM 316 CG MET A 972 -27.352 -10.293 -18.294 1.00 0.00 C +ATOM 317 SD MET A 972 -26.295 -11.339 -19.323 1.00 0.00 S +ATOM 318 CE MET A 972 -27.459 -12.686 -19.675 1.00 0.00 C +ATOM 319 H MET A 972 -26.075 -7.036 -16.418 1.00 0.00 H +ATOM 320 HA MET A 972 -25.111 -8.360 -18.774 1.00 0.00 H +ATOM 321 HB3 MET A 972 -27.359 -8.790 -16.800 1.00 0.00 H +ATOM 322 HB2 MET A 972 -25.855 -9.635 -16.904 1.00 0.00 H +ATOM 323 HG3 MET A 972 -28.155 -9.885 -18.907 1.00 0.00 H +ATOM 324 HG2 MET A 972 -27.835 -10.947 -17.568 1.00 0.00 H +ATOM 325 HE1 MET A 972 -27.077 -13.324 -20.470 1.00 0.00 H +ATOM 326 HE2 MET A 972 -27.613 -13.300 -18.789 1.00 0.00 H +ATOM 327 HE3 MET A 972 -28.425 -12.295 -19.990 1.00 0.00 H +ATOM 328 N GLN A 973 -27.982 -6.721 -19.070 1.00 0.00 N +ATOM 329 CA GLN A 973 -28.965 -6.154 -19.996 1.00 0.00 C +ATOM 330 C GLN A 973 -28.436 -4.975 -20.836 1.00 0.00 C +ATOM 331 O GLN A 973 -28.753 -4.907 -22.024 1.00 0.00 O +ATOM 332 CB GLN A 973 -30.221 -5.728 -19.202 1.00 0.00 C +ATOM 333 CG GLN A 973 -31.009 -6.886 -18.548 1.00 0.00 C +ATOM 334 CD GLN A 973 -31.981 -7.612 -19.478 1.00 0.00 C +ATOM 335 OE1 GLN A 973 -31.819 -7.624 -20.697 1.00 0.00 O +ATOM 336 NE2 GLN A 973 -32.994 -8.251 -18.890 1.00 0.00 N +ATOM 337 H GLN A 973 -28.177 -6.585 -18.085 1.00 0.00 H +ATOM 338 HA GLN A 973 -29.247 -6.942 -20.697 1.00 0.00 H +ATOM 339 HB3 GLN A 973 -30.894 -5.145 -19.835 1.00 0.00 H +ATOM 340 HB2 GLN A 973 -29.910 -5.042 -18.412 1.00 0.00 H +ATOM 341 HG3 GLN A 973 -31.585 -6.480 -17.715 1.00 0.00 H +ATOM 342 HG2 GLN A 973 -30.337 -7.629 -18.121 1.00 0.00 H +ATOM 343 HE22 GLN A 973 -33.667 -8.760 -19.450 1.00 0.00 H +ATOM 344 HE21 GLN A 973 -33.106 -8.228 -17.883 1.00 0.00 H +ATOM 345 N SER A 974 -27.663 -4.066 -20.213 1.00 0.00 N +ATOM 346 CA SER A 974 -27.192 -2.820 -20.831 1.00 0.00 C +ATOM 347 C SER A 974 -26.062 -2.995 -21.865 1.00 0.00 C +ATOM 348 O SER A 974 -25.965 -2.169 -22.772 1.00 0.00 O +ATOM 349 CB SER A 974 -26.823 -1.799 -19.733 1.00 0.00 C +ATOM 350 OG SER A 974 -25.635 -2.143 -19.045 1.00 0.00 O +ATOM 351 H SER A 974 -27.449 -4.182 -19.231 1.00 0.00 H +ATOM 352 HA SER A 974 -28.042 -2.398 -21.371 1.00 0.00 H +ATOM 353 HB3 SER A 974 -27.637 -1.694 -19.014 1.00 0.00 H +ATOM 354 HB2 SER A 974 -26.677 -0.813 -20.176 1.00 0.00 H +ATOM 355 HG SER A 974 -25.865 -2.756 -18.340 1.00 0.00 H +ATOM 356 N THR A 975 -25.247 -4.056 -21.728 1.00 0.00 N +ATOM 357 CA THR A 975 -24.118 -4.353 -22.619 1.00 0.00 C +ATOM 358 C THR A 975 -24.498 -5.297 -23.789 1.00 0.00 C +ATOM 359 O THR A 975 -23.607 -5.839 -24.447 1.00 0.00 O +ATOM 360 CB THR A 975 -22.917 -4.938 -21.830 1.00 0.00 C +ATOM 361 CG2 THR A 975 -22.427 -4.014 -20.705 1.00 0.00 C +ATOM 362 OG1 THR A 975 -23.183 -6.233 -21.320 1.00 0.00 O +ATOM 363 H THR A 975 -25.384 -4.691 -20.956 1.00 0.00 H +ATOM 364 HA THR A 975 -23.773 -3.426 -23.081 1.00 0.00 H +ATOM 365 HB THR A 975 -22.076 -5.035 -22.514 1.00 0.00 H +ATOM 366 HG21 THR A 975 -21.577 -4.454 -20.186 1.00 0.00 H +ATOM 367 HG22 THR A 975 -22.100 -3.055 -21.106 1.00 0.00 H +ATOM 368 HG23 THR A 975 -23.198 -3.808 -19.963 1.00 0.00 H +ATOM 369 HG1 THR A 975 -23.580 -6.137 -20.447 1.00 0.00 H +ATOM 370 N VAL A 976 -25.805 -5.428 -24.078 1.00 0.00 N +ATOM 371 CA VAL A 976 -26.315 -6.074 -25.287 1.00 0.00 C +ATOM 372 C VAL A 976 -26.156 -5.145 -26.508 1.00 0.00 C +ATOM 373 O VAL A 976 -26.404 -3.943 -26.398 1.00 0.00 O +ATOM 374 CB VAL A 976 -27.813 -6.471 -25.138 1.00 0.00 C +ATOM 375 CG1 VAL A 976 -28.483 -6.981 -26.435 1.00 0.00 C +ATOM 376 CG2 VAL A 976 -27.981 -7.531 -24.039 1.00 0.00 C +ATOM 377 H VAL A 976 -26.490 -4.952 -23.507 1.00 0.00 H +ATOM 378 HA VAL A 976 -25.732 -6.978 -25.453 1.00 0.00 H +ATOM 379 HB VAL A 976 -28.373 -5.591 -24.815 1.00 0.00 H +ATOM 380 HG11 VAL A 976 -29.463 -7.408 -26.230 1.00 0.00 H +ATOM 381 HG12 VAL A 976 -28.636 -6.182 -27.160 1.00 0.00 H +ATOM 382 HG13 VAL A 976 -27.885 -7.758 -26.911 1.00 0.00 H +ATOM 383 HG21 VAL A 976 -29.027 -7.809 -23.907 1.00 0.00 H +ATOM 384 HG22 VAL A 976 -27.421 -8.432 -24.287 1.00 0.00 H +ATOM 385 HG23 VAL A 976 -27.619 -7.174 -23.076 1.00 0.00 H +ATOM 386 N ARG A 977 -25.769 -5.734 -27.649 1.00 0.00 N +ATOM 387 CA ARG A 977 -25.643 -5.051 -28.934 1.00 0.00 C +ATOM 388 C ARG A 977 -25.974 -6.010 -30.085 1.00 0.00 C +ATOM 389 O ARG A 977 -25.967 -7.230 -29.907 1.00 0.00 O +ATOM 390 CB ARG A 977 -24.224 -4.450 -29.089 1.00 0.00 C +ATOM 391 CG ARG A 977 -23.065 -5.470 -29.131 1.00 0.00 C +ATOM 392 CD ARG A 977 -21.724 -4.805 -29.472 1.00 0.00 C +ATOM 393 NE ARG A 977 -20.628 -5.781 -29.615 1.00 0.00 N +ATOM 394 CZ ARG A 977 -20.158 -6.346 -30.741 1.00 0.00 C +ATOM 395 NH1 ARG A 977 -20.714 -6.119 -31.941 1.00 0.00 N +ATOM 396 NH2 ARG A 977 -19.092 -7.155 -30.658 1.00 0.00 N1+ +ATOM 397 H ARG A 977 -25.588 -6.728 -27.670 1.00 0.00 H +ATOM 398 HA ARG A 977 -26.374 -4.241 -28.975 1.00 0.00 H +ATOM 399 HB3 ARG A 977 -24.042 -3.737 -28.283 1.00 0.00 H +ATOM 400 HB2 ARG A 977 -24.199 -3.859 -30.006 1.00 0.00 H +ATOM 401 HG3 ARG A 977 -23.253 -6.322 -29.785 1.00 0.00 H +ATOM 402 HG2 ARG A 977 -22.992 -5.875 -28.121 1.00 0.00 H +ATOM 403 HD3 ARG A 977 -21.430 -4.207 -28.610 1.00 0.00 H +ATOM 404 HD2 ARG A 977 -21.795 -4.101 -30.301 1.00 0.00 H +ATOM 405 HE ARG A 977 -20.162 -6.014 -28.748 1.00 0.00 H +ATOM 406 HH12 ARG A 977 -20.339 -6.550 -32.772 1.00 0.00 H +ATOM 407 HH11 ARG A 977 -21.534 -5.532 -32.013 1.00 0.00 H +ATOM 408 HH22 ARG A 977 -18.719 -7.597 -31.485 1.00 0.00 H +ATOM 409 HH21 ARG A 977 -18.634 -7.312 -29.771 1.00 0.00 H +ATOM 410 N GLU A 978 -26.200 -5.412 -31.264 1.00 0.00 N +ATOM 411 CA GLU A 978 -26.261 -6.097 -32.554 1.00 0.00 C +ATOM 412 C GLU A 978 -24.845 -6.460 -33.035 1.00 0.00 C +ATOM 413 O GLU A 978 -23.886 -5.754 -32.712 1.00 0.00 O +ATOM 414 CB GLU A 978 -26.980 -5.188 -33.570 1.00 0.00 C +ATOM 415 CG GLU A 978 -28.434 -4.852 -33.157 1.00 0.00 C +ATOM 416 CD GLU A 978 -29.225 -3.973 -34.139 1.00 0.00 C +ATOM 417 OE1 GLU A 978 -28.640 -3.492 -35.137 1.00 0.00 O +ATOM 418 OE2 GLU A 978 -30.430 -3.787 -33.860 1.00 0.00 O1- +ATOM 419 H GLU A 978 -26.199 -4.404 -31.312 1.00 0.00 H +ATOM 420 HA GLU A 978 -26.838 -7.017 -32.439 1.00 0.00 H +ATOM 421 HB3 GLU A 978 -26.985 -5.674 -34.547 1.00 0.00 H +ATOM 422 HB2 GLU A 978 -26.411 -4.264 -33.694 1.00 0.00 H +ATOM 423 HG3 GLU A 978 -28.437 -4.341 -32.194 1.00 0.00 H +ATOM 424 HG2 GLU A 978 -28.985 -5.782 -33.010 1.00 0.00 H +ATOM 425 N HIS A 979 -24.748 -7.566 -33.789 1.00 0.00 N +ATOM 426 CA HIS A 979 -23.485 -8.148 -34.245 1.00 0.00 C +ATOM 427 C HIS A 979 -23.399 -8.202 -35.775 1.00 0.00 C +ATOM 428 O HIS A 979 -24.419 -8.186 -36.466 1.00 0.00 O +ATOM 429 CB HIS A 979 -23.326 -9.550 -33.627 1.00 0.00 C +ATOM 430 CG HIS A 979 -23.021 -9.512 -32.154 1.00 0.00 C +ATOM 431 ND1 HIS A 979 -21.711 -9.466 -31.666 1.00 0.00 N +ATOM 432 CE1 HIS A 979 -21.847 -9.375 -30.351 1.00 0.00 C +ATOM 433 NE2 HIS A 979 -23.118 -9.362 -29.956 1.00 0.00 N +ATOM 434 CD2 HIS A 979 -23.898 -9.473 -31.091 1.00 0.00 C +ATOM 435 H HIS A 979 -25.584 -8.071 -34.045 1.00 0.00 H +ATOM 436 HA HIS A 979 -22.641 -7.539 -33.915 1.00 0.00 H +ATOM 437 HB3 HIS A 979 -22.518 -10.098 -34.115 1.00 0.00 H +ATOM 438 HB2 HIS A 979 -24.232 -10.136 -33.779 1.00 0.00 H +ATOM 439 HE1 HIS A 979 -21.013 -9.297 -29.671 1.00 0.00 H +ATOM 440 HE2 HIS A 979 -23.452 -9.264 -29.006 1.00 0.00 H +ATOM 441 HD2 HIS A 979 -24.977 -9.478 -31.055 1.00 0.00 H +ATOM 442 N ARG A 980 -22.147 -8.275 -36.256 1.00 0.00 N +ATOM 443 CA ARG A 980 -21.745 -8.291 -37.666 1.00 0.00 C +ATOM 444 C ARG A 980 -22.228 -9.524 -38.454 1.00 0.00 C +ATOM 445 O ARG A 980 -22.316 -9.439 -39.679 1.00 0.00 O +ATOM 446 CB ARG A 980 -20.206 -8.180 -37.740 1.00 0.00 C +ATOM 447 CG ARG A 980 -19.635 -6.899 -37.093 1.00 0.00 C +ATOM 448 CD ARG A 980 -18.096 -6.861 -37.009 1.00 0.00 C +ATOM 449 NE ARG A 980 -17.439 -6.750 -38.325 1.00 0.00 N +ATOM 450 CZ ARG A 980 -17.219 -5.629 -39.039 1.00 0.00 C +ATOM 451 NH1 ARG A 980 -17.610 -4.420 -38.608 1.00 0.00 N +ATOM 452 NH2 ARG A 980 -16.590 -5.726 -40.217 1.00 0.00 N1+ +ATOM 453 H ARG A 980 -21.386 -8.309 -35.594 1.00 0.00 H +ATOM 454 HA ARG A 980 -22.181 -7.411 -38.143 1.00 0.00 H +ATOM 455 HB3 ARG A 980 -19.892 -8.214 -38.785 1.00 0.00 H +ATOM 456 HB2 ARG A 980 -19.761 -9.055 -37.265 1.00 0.00 H +ATOM 457 HG3 ARG A 980 -20.054 -6.692 -36.108 1.00 0.00 H +ATOM 458 HG2 ARG A 980 -19.970 -6.074 -37.724 1.00 0.00 H +ATOM 459 HD3 ARG A 980 -17.757 -7.826 -36.631 1.00 0.00 H +ATOM 460 HD2 ARG A 980 -17.740 -6.126 -36.286 1.00 0.00 H +ATOM 461 HE ARG A 980 -17.152 -7.628 -38.733 1.00 0.00 H +ATOM 462 HH12 ARG A 980 -17.439 -3.595 -39.164 1.00 0.00 H +ATOM 463 HH11 ARG A 980 -18.091 -4.335 -37.725 1.00 0.00 H +ATOM 464 HH22 ARG A 980 -16.414 -4.903 -40.775 1.00 0.00 H +ATOM 465 HH21 ARG A 980 -16.284 -6.624 -40.561 1.00 0.00 H +ATOM 466 N ASP A 981 -22.540 -10.627 -37.753 1.00 0.00 N +ATOM 467 CA ASP A 981 -23.077 -11.867 -38.324 1.00 0.00 C +ATOM 468 C ASP A 981 -24.607 -11.822 -38.552 1.00 0.00 C +ATOM 469 O ASP A 981 -25.149 -12.778 -39.107 1.00 0.00 O +ATOM 470 CB ASP A 981 -22.655 -13.120 -37.506 1.00 0.00 C +ATOM 471 CG ASP A 981 -23.086 -13.237 -36.027 1.00 0.00 C +ATOM 472 OD1 ASP A 981 -23.731 -12.312 -35.486 1.00 0.00 O +ATOM 473 OD2 ASP A 981 -22.745 -14.284 -35.438 1.00 0.00 O1- +ATOM 474 H ASP A 981 -22.461 -10.614 -36.745 1.00 0.00 H +ATOM 475 HA ASP A 981 -22.638 -11.991 -39.315 1.00 0.00 H +ATOM 476 HB3 ASP A 981 -21.564 -13.147 -37.500 1.00 0.00 H +ATOM 477 HB2 ASP A 981 -22.949 -14.021 -38.045 1.00 0.00 H +ATOM 478 N GLY A 982 -25.276 -10.737 -38.120 1.00 0.00 N +ATOM 479 CA GLY A 982 -26.724 -10.554 -38.228 1.00 0.00 C +ATOM 480 C GLY A 982 -27.493 -11.292 -37.118 1.00 0.00 C +ATOM 481 O GLY A 982 -28.703 -11.472 -37.255 1.00 0.00 O +ATOM 482 H GLY A 982 -24.760 -9.992 -37.672 1.00 0.00 H +ATOM 483 HA3 GLY A 982 -27.079 -10.886 -39.205 1.00 0.00 H +ATOM 484 HA2 GLY A 982 -26.945 -9.489 -38.156 1.00 0.00 H +ATOM 485 N GLY A 983 -26.812 -11.727 -36.042 1.00 0.00 N +ATOM 486 CA GLY A 983 -27.407 -12.508 -34.958 1.00 0.00 C +ATOM 487 C GLY A 983 -27.428 -14.005 -35.303 1.00 0.00 C +ATOM 488 O GLY A 983 -28.347 -14.704 -34.882 1.00 0.00 O +ATOM 489 H GLY A 983 -25.816 -11.558 -35.985 1.00 0.00 H +ATOM 490 HA3 GLY A 983 -28.415 -12.157 -34.730 1.00 0.00 H +ATOM 491 HA2 GLY A 983 -26.811 -12.365 -34.056 1.00 0.00 H +ATOM 492 N HIS A 984 -26.446 -14.497 -36.079 1.00 0.00 N +ATOM 493 CA HIS A 984 -26.330 -15.905 -36.470 1.00 0.00 C +ATOM 494 C HIS A 984 -25.959 -16.823 -35.290 1.00 0.00 C +ATOM 495 O HIS A 984 -26.622 -17.841 -35.105 1.00 0.00 O +ATOM 496 CB HIS A 984 -25.335 -16.031 -37.642 1.00 0.00 C +ATOM 497 CG HIS A 984 -25.157 -17.419 -38.209 1.00 0.00 C +ATOM 498 ND1 HIS A 984 -24.220 -18.317 -37.722 1.00 0.00 N +ATOM 499 CE1 HIS A 984 -24.312 -19.424 -38.464 1.00 0.00 C +ATOM 500 NE2 HIS A 984 -25.241 -19.345 -39.409 1.00 0.00 N +ATOM 501 CD2 HIS A 984 -25.778 -18.064 -39.255 1.00 0.00 C +ATOM 502 H HIS A 984 -25.721 -13.877 -36.411 1.00 0.00 H +ATOM 503 HA HIS A 984 -27.307 -16.225 -36.839 1.00 0.00 H +ATOM 504 HB3 HIS A 984 -24.355 -15.673 -37.333 1.00 0.00 H +ATOM 505 HB2 HIS A 984 -25.651 -15.382 -38.459 1.00 0.00 H +ATOM 506 HE1 HIS A 984 -23.698 -20.298 -38.305 1.00 0.00 H +ATOM 507 HD2 HIS A 984 -26.562 -17.707 -39.907 1.00 0.00 H +ATOM 508 HD1 HIS A 984 -23.582 -18.164 -36.954 1.00 0.00 H +ATOM 509 N ALA A 985 -24.908 -16.456 -34.535 1.00 0.00 N +ATOM 510 CA ALA A 985 -24.353 -17.262 -33.446 1.00 0.00 C +ATOM 511 C ALA A 985 -25.099 -17.104 -32.112 1.00 0.00 C +ATOM 512 O ALA A 985 -25.327 -18.105 -31.434 1.00 0.00 O +ATOM 513 CB ALA A 985 -22.870 -16.908 -33.272 1.00 0.00 C +ATOM 514 H ALA A 985 -24.397 -15.613 -34.768 1.00 0.00 H +ATOM 515 HA ALA A 985 -24.405 -18.314 -33.730 1.00 0.00 H +ATOM 516 HB1 ALA A 985 -22.417 -17.494 -32.472 1.00 0.00 H +ATOM 517 HB2 ALA A 985 -22.311 -17.111 -34.185 1.00 0.00 H +ATOM 518 HB3 ALA A 985 -22.735 -15.854 -33.029 1.00 0.00 H +ATOM 519 N GLY A 986 -25.443 -15.855 -31.756 1.00 0.00 N +ATOM 520 CA GLY A 986 -26.059 -15.512 -30.472 1.00 0.00 C +ATOM 521 C GLY A 986 -27.584 -15.363 -30.578 1.00 0.00 C +ATOM 522 O GLY A 986 -28.239 -15.199 -29.549 1.00 0.00 O +ATOM 523 H GLY A 986 -25.227 -15.091 -32.380 1.00 0.00 H +ATOM 524 HA3 GLY A 986 -25.643 -14.562 -30.135 1.00 0.00 H +ATOM 525 HA2 GLY A 986 -25.819 -16.245 -29.700 1.00 0.00 H +ATOM 526 N GLY A 987 -28.154 -15.408 -31.791 1.00 0.00 N +ATOM 527 CA GLY A 987 -29.578 -15.193 -32.030 1.00 0.00 C +ATOM 528 C GLY A 987 -29.885 -13.706 -32.236 1.00 0.00 C +ATOM 529 O GLY A 987 -29.042 -12.834 -32.012 1.00 0.00 O +ATOM 530 H GLY A 987 -27.577 -15.558 -32.606 1.00 0.00 H +ATOM 531 HA3 GLY A 987 -30.175 -15.561 -31.196 1.00 0.00 H +ATOM 532 HA2 GLY A 987 -29.868 -15.755 -32.916 1.00 0.00 H +ATOM 533 N ILE A 988 -31.125 -13.437 -32.664 1.00 0.00 N +ATOM 534 CA ILE A 988 -31.661 -12.097 -32.895 1.00 0.00 C +ATOM 535 C ILE A 988 -32.486 -11.682 -31.664 1.00 0.00 C +ATOM 536 O ILE A 988 -33.526 -12.284 -31.399 1.00 0.00 O +ATOM 537 CB ILE A 988 -32.534 -12.075 -34.187 1.00 0.00 C +ATOM 538 CG2 ILE A 988 -33.411 -10.813 -34.351 1.00 0.00 C +ATOM 539 CG1 ILE A 988 -31.635 -12.267 -35.433 1.00 0.00 C +ATOM 540 CD ILE A 988 -32.405 -12.578 -36.725 1.00 0.00 C +ATOM 541 H ILE A 988 -31.766 -14.202 -32.835 1.00 0.00 H +ATOM 542 HA ILE A 988 -30.846 -11.382 -33.030 1.00 0.00 H +ATOM 543 HB ILE A 988 -33.211 -12.930 -34.142 1.00 0.00 H +ATOM 544 HG21 ILE A 988 -33.938 -10.811 -35.305 1.00 0.00 H +ATOM 545 HG22 ILE A 988 -34.182 -10.755 -33.584 1.00 0.00 H +ATOM 546 HG23 ILE A 988 -32.812 -9.904 -34.301 1.00 0.00 H +ATOM 547 HG13 ILE A 988 -30.923 -13.076 -35.269 1.00 0.00 H +ATOM 548 HG12 ILE A 988 -31.029 -11.372 -35.583 1.00 0.00 H +ATOM 549 HD1 ILE A 988 -31.782 -13.142 -37.419 1.00 0.00 H +ATOM 550 HD2 ILE A 988 -33.299 -13.171 -36.529 1.00 0.00 H +ATOM 551 HD3 ILE A 988 -32.712 -11.662 -37.230 1.00 0.00 H +ATOM 552 N PHE A 989 -31.983 -10.679 -30.928 1.00 0.00 N +ATOM 553 CA PHE A 989 -32.554 -10.178 -29.676 1.00 0.00 C +ATOM 554 C PHE A 989 -31.976 -8.786 -29.376 1.00 0.00 C +ATOM 555 O PHE A 989 -30.880 -8.459 -29.836 1.00 0.00 O +ATOM 556 CB PHE A 989 -32.283 -11.181 -28.521 1.00 0.00 C +ATOM 557 CG PHE A 989 -30.846 -11.272 -28.031 1.00 0.00 C +ATOM 558 CD1 PHE A 989 -29.892 -11.984 -28.785 1.00 0.00 C +ATOM 559 CE1 PHE A 989 -28.553 -11.947 -28.425 1.00 0.00 C +ATOM 560 CZ PHE A 989 -28.147 -11.220 -27.313 1.00 0.00 C +ATOM 561 CE2 PHE A 989 -29.073 -10.505 -26.568 1.00 0.00 C +ATOM 562 CD2 PHE A 989 -30.414 -10.511 -26.924 1.00 0.00 C +ATOM 563 H PHE A 989 -31.120 -10.235 -31.211 1.00 0.00 H +ATOM 564 HA PHE A 989 -33.630 -10.074 -29.809 1.00 0.00 H +ATOM 565 HB3 PHE A 989 -32.612 -12.178 -28.815 1.00 0.00 H +ATOM 566 HB2 PHE A 989 -32.903 -10.916 -27.665 1.00 0.00 H +ATOM 567 HD1 PHE A 989 -30.200 -12.546 -29.652 1.00 0.00 H +ATOM 568 HE1 PHE A 989 -27.827 -12.483 -29.018 1.00 0.00 H +ATOM 569 HZ PHE A 989 -27.106 -11.206 -27.031 1.00 0.00 H +ATOM 570 HE2 PHE A 989 -28.749 -9.930 -25.713 1.00 0.00 H +ATOM 571 HD2 PHE A 989 -31.119 -9.926 -26.354 1.00 0.00 H +ATOM 572 N ASN A 990 -32.718 -8.017 -28.564 1.00 0.00 N +ATOM 573 CA ASN A 990 -32.300 -6.707 -28.045 1.00 0.00 C +ATOM 574 C ASN A 990 -32.266 -6.686 -26.504 1.00 0.00 C +ATOM 575 O ASN A 990 -31.752 -5.717 -25.947 1.00 0.00 O +ATOM 576 CB ASN A 990 -33.233 -5.592 -28.579 1.00 0.00 C +ATOM 577 CG ASN A 990 -33.246 -5.475 -30.108 1.00 0.00 C +ATOM 578 OD1 ASN A 990 -34.197 -5.903 -30.755 1.00 0.00 O +ATOM 579 ND2 ASN A 990 -32.193 -4.892 -30.687 1.00 0.00 N +ATOM 580 H ASN A 990 -33.618 -8.351 -28.254 1.00 0.00 H +ATOM 581 HA ASN A 990 -31.281 -6.479 -28.363 1.00 0.00 H +ATOM 582 HB3 ASN A 990 -32.929 -4.624 -28.178 1.00 0.00 H +ATOM 583 HB2 ASN A 990 -34.254 -5.759 -28.230 1.00 0.00 H +ATOM 584 HD22 ASN A 990 -32.156 -4.789 -31.692 1.00 0.00 H +ATOM 585 HD21 ASN A 990 -31.423 -4.549 -30.131 1.00 0.00 H +ATOM 586 N ARG A 991 -32.783 -7.737 -25.841 1.00 0.00 N +ATOM 587 CA ARG A 991 -32.825 -7.870 -24.383 1.00 0.00 C +ATOM 588 C ARG A 991 -33.051 -9.337 -23.980 1.00 0.00 C +ATOM 589 O ARG A 991 -33.433 -10.161 -24.815 1.00 0.00 O +ATOM 590 CB ARG A 991 -33.890 -6.914 -23.786 1.00 0.00 C +ATOM 591 CG ARG A 991 -35.355 -7.221 -24.159 1.00 0.00 C +ATOM 592 CD ARG A 991 -36.299 -6.076 -23.754 1.00 0.00 C +ATOM 593 NE ARG A 991 -37.724 -6.428 -23.893 1.00 0.00 N +ATOM 594 CZ ARG A 991 -38.570 -6.812 -22.917 1.00 0.00 C +ATOM 595 NH1 ARG A 991 -38.177 -6.952 -21.640 1.00 0.00 N +ATOM 596 NH2 ARG A 991 -39.849 -7.056 -23.227 1.00 0.00 N1+ +ATOM 597 H ARG A 991 -33.165 -8.517 -26.355 1.00 0.00 H +ATOM 598 HA ARG A 991 -31.845 -7.583 -23.995 1.00 0.00 H +ATOM 599 HB3 ARG A 991 -33.657 -5.888 -24.073 1.00 0.00 H +ATOM 600 HB2 ARG A 991 -33.805 -6.928 -22.699 1.00 0.00 H +ATOM 601 HG3 ARG A 991 -35.695 -8.187 -23.783 1.00 0.00 H +ATOM 602 HG2 ARG A 991 -35.384 -7.295 -25.246 1.00 0.00 H +ATOM 603 HD3 ARG A 991 -36.172 -5.279 -24.488 1.00 0.00 H +ATOM 604 HD2 ARG A 991 -36.037 -5.628 -22.795 1.00 0.00 H +ATOM 605 HE ARG A 991 -38.095 -6.371 -24.832 1.00 0.00 H +ATOM 606 HH12 ARG A 991 -38.830 -7.241 -20.927 1.00 0.00 H +ATOM 607 HH11 ARG A 991 -37.213 -6.786 -21.391 1.00 0.00 H +ATOM 608 HH22 ARG A 991 -40.508 -7.338 -22.518 1.00 0.00 H +ATOM 609 HH21 ARG A 991 -40.181 -6.924 -24.178 1.00 0.00 H +ATOM 610 N TYR A 992 -32.806 -9.618 -22.692 1.00 0.00 N +ATOM 611 CA TYR A 992 -32.957 -10.933 -22.071 1.00 0.00 C +ATOM 612 C TYR A 992 -34.164 -10.968 -21.122 1.00 0.00 C +ATOM 613 O TYR A 992 -34.637 -9.927 -20.665 1.00 0.00 O +ATOM 614 CB TYR A 992 -31.693 -11.257 -21.248 1.00 0.00 C +ATOM 615 CG TYR A 992 -30.371 -11.209 -21.989 1.00 0.00 C +ATOM 616 CD1 TYR A 992 -30.083 -12.149 -23.000 1.00 0.00 C +ATOM 617 CE1 TYR A 992 -28.818 -12.159 -23.619 1.00 0.00 C +ATOM 618 CZ TYR A 992 -27.841 -11.223 -23.236 1.00 0.00 C +ATOM 619 OH TYR A 992 -26.611 -11.232 -23.824 1.00 0.00 O +ATOM 620 CE2 TYR A 992 -28.139 -10.270 -22.246 1.00 0.00 C +ATOM 621 CD2 TYR A 992 -29.401 -10.253 -21.629 1.00 0.00 C +ATOM 622 H TYR A 992 -32.498 -8.878 -22.073 1.00 0.00 H +ATOM 623 HA TYR A 992 -33.093 -11.701 -22.834 1.00 0.00 H +ATOM 624 HB3 TYR A 992 -31.781 -12.259 -20.825 1.00 0.00 H +ATOM 625 HB2 TYR A 992 -31.630 -10.583 -20.392 1.00 0.00 H +ATOM 626 HD1 TYR A 992 -30.824 -12.882 -23.282 1.00 0.00 H +ATOM 627 HE1 TYR A 992 -28.591 -12.889 -24.382 1.00 0.00 H +ATOM 628 HH TYR A 992 -26.026 -10.557 -23.466 1.00 0.00 H +ATOM 629 HE2 TYR A 992 -27.397 -9.551 -21.949 1.00 0.00 H +ATOM 630 HD2 TYR A 992 -29.608 -9.523 -20.860 1.00 0.00 H +ATOM 631 N ASN A 993 -34.584 -12.199 -20.802 1.00 0.00 N +ATOM 632 CA ASN A 993 -35.498 -12.542 -19.722 1.00 0.00 C +ATOM 633 C ASN A 993 -34.674 -13.351 -18.706 1.00 0.00 C +ATOM 634 O ASN A 993 -34.514 -14.559 -18.885 1.00 0.00 O +ATOM 635 CB ASN A 993 -36.680 -13.352 -20.311 1.00 0.00 C +ATOM 636 CG ASN A 993 -37.785 -13.668 -19.297 1.00 0.00 C +ATOM 637 OD1 ASN A 993 -38.181 -12.809 -18.513 1.00 0.00 O +ATOM 638 ND2 ASN A 993 -38.302 -14.898 -19.321 1.00 0.00 N +ATOM 639 H ASN A 993 -34.141 -12.992 -21.253 1.00 0.00 H +ATOM 640 HA ASN A 993 -35.880 -11.649 -19.222 1.00 0.00 H +ATOM 641 HB3 ASN A 993 -36.325 -14.271 -20.779 1.00 0.00 H +ATOM 642 HB2 ASN A 993 -37.150 -12.777 -21.106 1.00 0.00 H +ATOM 643 HD22 ASN A 993 -39.034 -15.148 -18.673 1.00 0.00 H +ATOM 644 HD21 ASN A 993 -37.953 -15.599 -19.963 1.00 0.00 H +ATOM 645 N ILE A 994 -34.127 -12.661 -17.690 1.00 0.00 N +ATOM 646 CA ILE A 994 -33.300 -13.268 -16.642 1.00 0.00 C +ATOM 647 C ILE A 994 -34.186 -14.083 -15.680 1.00 0.00 C +ATOM 648 O ILE A 994 -35.090 -13.525 -15.058 1.00 0.00 O +ATOM 649 CB ILE A 994 -32.504 -12.206 -15.827 1.00 0.00 C +ATOM 650 CG2 ILE A 994 -31.607 -12.825 -14.730 1.00 0.00 C +ATOM 651 CG1 ILE A 994 -31.673 -11.258 -16.726 1.00 0.00 C +ATOM 652 CD ILE A 994 -30.723 -11.937 -17.719 1.00 0.00 C +ATOM 653 H ILE A 994 -34.296 -11.670 -17.603 1.00 0.00 H +ATOM 654 HA ILE A 994 -32.586 -13.945 -17.114 1.00 0.00 H +ATOM 655 HB ILE A 994 -33.225 -11.568 -15.311 1.00 0.00 H +ATOM 656 HG21 ILE A 994 -31.028 -12.055 -14.220 1.00 0.00 H +ATOM 657 HG22 ILE A 994 -32.186 -13.336 -13.960 1.00 0.00 H +ATOM 658 HG23 ILE A 994 -30.906 -13.547 -15.147 1.00 0.00 H +ATOM 659 HG13 ILE A 994 -31.093 -10.583 -16.098 1.00 0.00 H +ATOM 660 HG12 ILE A 994 -32.350 -10.616 -17.290 1.00 0.00 H +ATOM 661 HD1 ILE A 994 -30.123 -11.191 -18.239 1.00 0.00 H +ATOM 662 HD2 ILE A 994 -30.042 -12.627 -17.223 1.00 0.00 H +ATOM 663 HD3 ILE A 994 -31.274 -12.483 -18.480 1.00 0.00 H +ATOM 664 N LEU A 995 -33.915 -15.394 -15.611 1.00 0.00 N +ATOM 665 CA LEU A 995 -34.696 -16.366 -14.848 1.00 0.00 C +ATOM 666 C LEU A 995 -34.205 -16.492 -13.397 1.00 0.00 C +ATOM 667 O LEU A 995 -35.030 -16.688 -12.506 1.00 0.00 O +ATOM 668 CB LEU A 995 -34.624 -17.740 -15.555 1.00 0.00 C +ATOM 669 CG LEU A 995 -35.149 -17.758 -17.010 1.00 0.00 C +ATOM 670 CD1 LEU A 995 -34.824 -19.103 -17.689 1.00 0.00 C +ATOM 671 CD2 LEU A 995 -36.646 -17.393 -17.101 1.00 0.00 C +ATOM 672 H LEU A 995 -33.136 -15.767 -16.136 1.00 0.00 H +ATOM 673 HA LEU A 995 -35.737 -16.041 -14.814 1.00 0.00 H +ATOM 674 HB3 LEU A 995 -35.175 -18.479 -14.970 1.00 0.00 H +ATOM 675 HB2 LEU A 995 -33.586 -18.075 -15.554 1.00 0.00 H +ATOM 676 HG LEU A 995 -34.615 -17.001 -17.581 1.00 0.00 H +ATOM 677 HD11 LEU A 995 -35.665 -19.508 -18.251 1.00 0.00 H +ATOM 678 HD12 LEU A 995 -33.997 -18.995 -18.390 1.00 0.00 H +ATOM 679 HD13 LEU A 995 -34.529 -19.862 -16.965 1.00 0.00 H +ATOM 680 HD21 LEU A 995 -37.215 -18.074 -17.732 1.00 0.00 H +ATOM 681 HD22 LEU A 995 -37.129 -17.393 -16.124 1.00 0.00 H +ATOM 682 HD23 LEU A 995 -36.765 -16.395 -17.520 1.00 0.00 H +ATOM 683 N LYS A 996 -32.881 -16.385 -13.190 1.00 0.00 N +ATOM 684 CA LYS A 996 -32.213 -16.541 -11.898 1.00 0.00 C +ATOM 685 C LYS A 996 -30.766 -16.039 -12.021 1.00 0.00 C +ATOM 686 O LYS A 996 -30.153 -16.202 -13.075 1.00 0.00 O +ATOM 687 CB LYS A 996 -32.270 -18.029 -11.453 1.00 0.00 C +ATOM 688 CG LYS A 996 -31.624 -18.331 -10.086 1.00 0.00 C +ATOM 689 CD LYS A 996 -31.626 -19.820 -9.707 1.00 0.00 C +ATOM 690 CE LYS A 996 -33.023 -20.409 -9.449 1.00 0.00 C +ATOM 691 NZ LYS A 996 -32.939 -21.781 -8.918 1.00 0.00 N1+ +ATOM 692 H LYS A 996 -32.269 -16.212 -13.976 1.00 0.00 H +ATOM 693 HA LYS A 996 -32.734 -15.921 -11.165 1.00 0.00 H +ATOM 694 HB3 LYS A 996 -31.791 -18.648 -12.212 1.00 0.00 H +ATOM 695 HB2 LYS A 996 -33.309 -18.354 -11.416 1.00 0.00 H +ATOM 696 HG3 LYS A 996 -32.124 -17.754 -9.306 1.00 0.00 H +ATOM 697 HG2 LYS A 996 -30.587 -18.001 -10.081 1.00 0.00 H +ATOM 698 HD3 LYS A 996 -31.007 -19.937 -8.819 1.00 0.00 H +ATOM 699 HD2 LYS A 996 -31.124 -20.387 -10.492 1.00 0.00 H +ATOM 700 HE3 LYS A 996 -33.610 -20.424 -10.368 1.00 0.00 H +ATOM 701 HE2 LYS A 996 -33.563 -19.796 -8.727 1.00 0.00 H +ATOM 702 HZ1 LYS A 996 -32.454 -21.758 -8.029 1.00 0.00 H +ATOM 703 HZ2 LYS A 996 -33.869 -22.147 -8.776 1.00 0.00 H +ATOM 704 HZ3 LYS A 996 -32.436 -22.371 -9.565 1.00 0.00 H +ATOM 705 N ILE A 997 -30.231 -15.490 -10.920 1.00 0.00 N +ATOM 706 CA ILE A 997 -28.806 -15.205 -10.758 1.00 0.00 C +ATOM 707 C ILE A 997 -28.365 -15.881 -9.451 1.00 0.00 C +ATOM 708 O ILE A 997 -28.966 -15.639 -8.403 1.00 0.00 O +ATOM 709 CB ILE A 997 -28.488 -13.681 -10.682 1.00 0.00 C +ATOM 710 CG2 ILE A 997 -26.985 -13.396 -10.439 1.00 0.00 C +ATOM 711 CG1 ILE A 997 -28.978 -12.945 -11.953 1.00 0.00 C +ATOM 712 CD ILE A 997 -29.018 -11.415 -11.839 1.00 0.00 C +ATOM 713 H ILE A 997 -30.792 -15.383 -10.087 1.00 0.00 H +ATOM 714 HA ILE A 997 -28.231 -15.637 -11.578 1.00 0.00 H +ATOM 715 HB ILE A 997 -29.031 -13.266 -9.834 1.00 0.00 H +ATOM 716 HG21 ILE A 997 -26.781 -12.329 -10.369 1.00 0.00 H +ATOM 717 HG22 ILE A 997 -26.621 -13.829 -9.508 1.00 0.00 H +ATOM 718 HG23 ILE A 997 -26.372 -13.797 -11.247 1.00 0.00 H +ATOM 719 HG13 ILE A 997 -29.990 -13.261 -12.203 1.00 0.00 H +ATOM 720 HG12 ILE A 997 -28.367 -13.236 -12.806 1.00 0.00 H +ATOM 721 HD1 ILE A 997 -30.046 -11.055 -11.789 1.00 0.00 H +ATOM 722 HD2 ILE A 997 -28.509 -11.053 -10.948 1.00 0.00 H +ATOM 723 HD3 ILE A 997 -28.551 -10.945 -12.704 1.00 0.00 H +ATOM 724 N GLN A 998 -27.331 -16.725 -9.558 1.00 0.00 N +ATOM 725 CA GLN A 998 -26.734 -17.469 -8.452 1.00 0.00 C +ATOM 726 C GLN A 998 -25.314 -16.954 -8.205 1.00 0.00 C +ATOM 727 O GLN A 998 -24.651 -16.541 -9.154 1.00 0.00 O +ATOM 728 CB GLN A 998 -26.671 -18.964 -8.828 1.00 0.00 C +ATOM 729 CG GLN A 998 -28.049 -19.589 -9.101 1.00 0.00 C +ATOM 730 CD GLN A 998 -27.954 -21.071 -9.461 1.00 0.00 C +ATOM 731 OE1 GLN A 998 -27.258 -21.443 -10.401 1.00 0.00 O +ATOM 732 NE2 GLN A 998 -28.671 -21.924 -8.727 1.00 0.00 N +ATOM 733 H GLN A 998 -26.902 -16.872 -10.462 1.00 0.00 H +ATOM 734 HA GLN A 998 -27.320 -17.350 -7.540 1.00 0.00 H +ATOM 735 HB3 GLN A 998 -26.188 -19.515 -8.019 1.00 0.00 H +ATOM 736 HB2 GLN A 998 -26.035 -19.093 -9.705 1.00 0.00 H +ATOM 737 HG3 GLN A 998 -28.532 -19.085 -9.937 1.00 0.00 H +ATOM 738 HG2 GLN A 998 -28.692 -19.445 -8.233 1.00 0.00 H +ATOM 739 HE22 GLN A 998 -28.640 -22.913 -8.924 1.00 0.00 H +ATOM 740 HE21 GLN A 998 -29.213 -21.587 -7.937 1.00 0.00 H +ATOM 741 N LYS A 999 -24.858 -17.054 -6.948 1.00 0.00 N +ATOM 742 CA LYS A 999 -23.459 -16.878 -6.571 1.00 0.00 C +ATOM 743 C LYS A 999 -22.788 -18.250 -6.484 1.00 0.00 C +ATOM 744 O LYS A 999 -23.189 -19.076 -5.663 1.00 0.00 O +ATOM 745 CB LYS A 999 -23.344 -16.149 -5.221 1.00 0.00 C +ATOM 746 CG LYS A 999 -23.794 -14.685 -5.292 1.00 0.00 C +ATOM 747 CD LYS A 999 -23.490 -13.874 -4.024 1.00 0.00 C +ATOM 748 CE LYS A 999 -21.988 -13.611 -3.807 1.00 0.00 C +ATOM 749 NZ LYS A 999 -21.758 -12.698 -2.674 1.00 0.00 N1+ +ATOM 750 H LYS A 999 -25.479 -17.375 -6.215 1.00 0.00 H +ATOM 751 HA LYS A 999 -22.940 -16.275 -7.318 1.00 0.00 H +ATOM 752 HB3 LYS A 999 -22.299 -16.177 -4.913 1.00 0.00 H +ATOM 753 HB2 LYS A 999 -23.904 -16.673 -4.446 1.00 0.00 H +ATOM 754 HG3 LYS A 999 -24.866 -14.657 -5.481 1.00 0.00 H +ATOM 755 HG2 LYS A 999 -23.325 -14.203 -6.147 1.00 0.00 H +ATOM 756 HD3 LYS A 999 -23.907 -14.391 -3.159 1.00 0.00 H +ATOM 757 HD2 LYS A 999 -24.023 -12.928 -4.094 1.00 0.00 H +ATOM 758 HE3 LYS A 999 -21.553 -13.160 -4.700 1.00 0.00 H +ATOM 759 HE2 LYS A 999 -21.450 -14.539 -3.617 1.00 0.00 H +ATOM 760 HZ1 LYS A 999 -22.140 -13.094 -1.828 1.00 0.00 H +ATOM 761 HZ2 LYS A 999 -20.767 -12.539 -2.562 1.00 0.00 H +ATOM 762 HZ3 LYS A 999 -22.216 -11.817 -2.873 1.00 0.00 H +ATOM 763 N VAL A1000 -21.751 -18.436 -7.311 1.00 0.00 N +ATOM 764 CA VAL A1000 -20.843 -19.576 -7.274 1.00 0.00 C +ATOM 765 C VAL A1000 -19.863 -19.362 -6.106 1.00 0.00 C +ATOM 766 O VAL A1000 -19.101 -18.394 -6.123 1.00 0.00 O +ATOM 767 CB VAL A1000 -20.041 -19.665 -8.601 1.00 0.00 C +ATOM 768 CG1 VAL A1000 -18.933 -20.739 -8.619 1.00 0.00 C +ATOM 769 CG2 VAL A1000 -20.969 -19.858 -9.815 1.00 0.00 C +ATOM 770 H VAL A1000 -21.474 -17.684 -7.928 1.00 0.00 H +ATOM 771 HA VAL A1000 -21.409 -20.498 -7.126 1.00 0.00 H +ATOM 772 HB VAL A1000 -19.550 -18.702 -8.729 1.00 0.00 H +ATOM 773 HG11 VAL A1000 -18.445 -20.777 -9.594 1.00 0.00 H +ATOM 774 HG12 VAL A1000 -18.150 -20.546 -7.886 1.00 0.00 H +ATOM 775 HG13 VAL A1000 -19.343 -21.728 -8.423 1.00 0.00 H +ATOM 776 HG21 VAL A1000 -20.408 -19.810 -10.748 1.00 0.00 H +ATOM 777 HG22 VAL A1000 -21.468 -20.824 -9.784 1.00 0.00 H +ATOM 778 HG23 VAL A1000 -21.735 -19.085 -9.874 1.00 0.00 H +ATOM 779 N CYS A1001 -19.954 -20.238 -5.095 1.00 0.00 N +ATOM 780 CA CYS A1001 -19.238 -20.107 -3.829 1.00 0.00 C +ATOM 781 C CYS A1001 -18.378 -21.360 -3.628 1.00 0.00 C +ATOM 782 O CYS A1001 -18.920 -22.428 -3.346 1.00 0.00 O +ATOM 783 CB CYS A1001 -20.218 -19.922 -2.652 1.00 0.00 C +ATOM 784 SG CYS A1001 -21.084 -18.331 -2.777 1.00 0.00 S +ATOM 785 H CYS A1001 -20.621 -20.997 -5.148 1.00 0.00 H +ATOM 786 HA CYS A1001 -18.572 -19.242 -3.842 1.00 0.00 H +ATOM 787 HB3 CYS A1001 -19.690 -19.952 -1.698 1.00 0.00 H +ATOM 788 HB2 CYS A1001 -20.959 -20.718 -2.636 1.00 0.00 H +ATOM 789 HG CYS A1001 -21.793 -18.647 -3.865 1.00 0.00 H +ATOM 790 N ASN A1002 -17.054 -21.192 -3.771 1.00 0.00 N +ATOM 791 CA ASN A1002 -16.050 -22.230 -3.553 1.00 0.00 C +ATOM 792 C ASN A1002 -14.806 -21.558 -2.950 1.00 0.00 C +ATOM 793 O ASN A1002 -14.217 -20.684 -3.587 1.00 0.00 O +ATOM 794 CB ASN A1002 -15.762 -22.965 -4.887 1.00 0.00 C +ATOM 795 CG ASN A1002 -14.881 -24.218 -4.754 1.00 0.00 C +ATOM 796 OD1 ASN A1002 -13.846 -24.204 -4.094 1.00 0.00 O +ATOM 797 ND2 ASN A1002 -15.258 -25.308 -5.422 1.00 0.00 N +ATOM 798 H ASN A1002 -16.690 -20.284 -4.028 1.00 0.00 H +ATOM 799 HA ASN A1002 -16.414 -22.960 -2.826 1.00 0.00 H +ATOM 800 HB3 ASN A1002 -15.312 -22.284 -5.609 1.00 0.00 H +ATOM 801 HB2 ASN A1002 -16.713 -23.268 -5.325 1.00 0.00 H +ATOM 802 HD22 ASN A1002 -14.701 -26.148 -5.383 1.00 0.00 H +ATOM 803 HD21 ASN A1002 -16.110 -25.299 -5.974 1.00 0.00 H +ATOM 804 N LYS A1003 -14.431 -22.007 -1.740 1.00 0.00 N +ATOM 805 CA LYS A1003 -13.278 -21.540 -0.966 1.00 0.00 C +ATOM 806 C LYS A1003 -11.930 -21.803 -1.662 1.00 0.00 C +ATOM 807 O LYS A1003 -11.118 -20.886 -1.750 1.00 0.00 O +ATOM 808 CB LYS A1003 -13.357 -22.177 0.441 1.00 0.00 C +ATOM 809 CG LYS A1003 -12.199 -21.841 1.402 1.00 0.00 C +ATOM 810 CD LYS A1003 -12.408 -22.474 2.790 1.00 0.00 C +ATOM 811 CE LYS A1003 -11.246 -22.266 3.779 1.00 0.00 C +ATOM 812 NZ LYS A1003 -11.108 -20.863 4.212 1.00 0.00 N1+ +ATOM 813 H LYS A1003 -14.980 -22.733 -1.303 1.00 0.00 H +ATOM 814 HA LYS A1003 -13.384 -20.459 -0.852 1.00 0.00 H +ATOM 815 HB3 LYS A1003 -13.413 -23.262 0.338 1.00 0.00 H +ATOM 816 HB2 LYS A1003 -14.295 -21.873 0.907 1.00 0.00 H +ATOM 817 HG3 LYS A1003 -12.103 -20.758 1.489 1.00 0.00 H +ATOM 818 HG2 LYS A1003 -11.256 -22.203 0.994 1.00 0.00 H +ATOM 819 HD3 LYS A1003 -12.559 -23.547 2.665 1.00 0.00 H +ATOM 820 HD2 LYS A1003 -13.336 -22.100 3.227 1.00 0.00 H +ATOM 821 HE3 LYS A1003 -10.304 -22.601 3.342 1.00 0.00 H +ATOM 822 HE2 LYS A1003 -11.417 -22.872 4.669 1.00 0.00 H +ATOM 823 HZ1 LYS A1003 -10.844 -20.300 3.413 1.00 0.00 H +ATOM 824 HZ2 LYS A1003 -11.980 -20.530 4.596 1.00 0.00 H +ATOM 825 HZ3 LYS A1003 -10.379 -20.796 4.907 1.00 0.00 H +ATOM 826 N LYS A1004 -11.734 -23.037 -2.154 1.00 0.00 N +ATOM 827 CA LYS A1004 -10.526 -23.501 -2.842 1.00 0.00 C +ATOM 828 C LYS A1004 -10.238 -22.759 -4.162 1.00 0.00 C +ATOM 829 O LYS A1004 -9.080 -22.430 -4.419 1.00 0.00 O +ATOM 830 CB LYS A1004 -10.621 -25.038 -3.004 1.00 0.00 C +ATOM 831 CG LYS A1004 -9.599 -25.697 -3.949 1.00 0.00 C +ATOM 832 CD LYS A1004 -9.712 -27.233 -3.937 1.00 0.00 C +ATOM 833 CE LYS A1004 -8.888 -27.935 -5.030 1.00 0.00 C +ATOM 834 NZ LYS A1004 -9.472 -27.757 -6.374 1.00 0.00 N1+ +ATOM 835 H LYS A1004 -12.474 -23.719 -2.065 1.00 0.00 H +ATOM 836 HA LYS A1004 -9.687 -23.294 -2.174 1.00 0.00 H +ATOM 837 HB3 LYS A1004 -11.612 -25.297 -3.376 1.00 0.00 H +ATOM 838 HB2 LYS A1004 -10.548 -25.495 -2.016 1.00 0.00 H +ATOM 839 HG3 LYS A1004 -8.588 -25.402 -3.664 1.00 0.00 H +ATOM 840 HG2 LYS A1004 -9.754 -25.331 -4.964 1.00 0.00 H +ATOM 841 HD3 LYS A1004 -10.760 -27.530 -4.009 1.00 0.00 H +ATOM 842 HD2 LYS A1004 -9.374 -27.596 -2.966 1.00 0.00 H +ATOM 843 HE3 LYS A1004 -8.850 -29.005 -4.825 1.00 0.00 H +ATOM 844 HE2 LYS A1004 -7.859 -27.574 -5.026 1.00 0.00 H +ATOM 845 HZ1 LYS A1004 -9.496 -26.774 -6.604 1.00 0.00 H +ATOM 846 HZ2 LYS A1004 -8.913 -28.251 -7.054 1.00 0.00 H +ATOM 847 HZ3 LYS A1004 -10.412 -28.125 -6.382 1.00 0.00 H +ATOM 848 N LEU A1005 -11.287 -22.502 -4.960 1.00 0.00 N +ATOM 849 CA LEU A1005 -11.188 -21.783 -6.234 1.00 0.00 C +ATOM 850 C LEU A1005 -11.026 -20.264 -6.051 1.00 0.00 C +ATOM 851 O LEU A1005 -10.411 -19.628 -6.907 1.00 0.00 O +ATOM 852 CB LEU A1005 -12.418 -22.100 -7.107 1.00 0.00 C +ATOM 853 CG LEU A1005 -12.533 -23.575 -7.545 1.00 0.00 C +ATOM 854 CD1 LEU A1005 -13.852 -23.815 -8.307 1.00 0.00 C +ATOM 855 CD2 LEU A1005 -11.305 -24.054 -8.343 1.00 0.00 C +ATOM 856 H LEU A1005 -12.210 -22.806 -4.683 1.00 0.00 H +ATOM 857 HA LEU A1005 -10.294 -22.129 -6.753 1.00 0.00 H +ATOM 858 HB3 LEU A1005 -12.404 -21.474 -8.001 1.00 0.00 H +ATOM 859 HB2 LEU A1005 -13.314 -21.818 -6.558 1.00 0.00 H +ATOM 860 HG LEU A1005 -12.584 -24.186 -6.644 1.00 0.00 H +ATOM 861 HD11 LEU A1005 -14.320 -24.748 -7.997 1.00 0.00 H +ATOM 862 HD12 LEU A1005 -14.578 -23.020 -8.134 1.00 0.00 H +ATOM 863 HD13 LEU A1005 -13.701 -23.870 -9.383 1.00 0.00 H +ATOM 864 HD21 LEU A1005 -11.576 -24.779 -9.107 1.00 0.00 H +ATOM 865 HD22 LEU A1005 -10.794 -23.229 -8.839 1.00 0.00 H +ATOM 866 HD23 LEU A1005 -10.584 -24.542 -7.686 1.00 0.00 H +ATOM 867 N TRP A1006 -11.543 -19.714 -4.938 1.00 0.00 N +ATOM 868 CA TRP A1006 -11.339 -18.319 -4.553 1.00 0.00 C +ATOM 869 C TRP A1006 -9.910 -18.064 -4.043 1.00 0.00 C +ATOM 870 O TRP A1006 -9.318 -17.051 -4.407 1.00 0.00 O +ATOM 871 CB TRP A1006 -12.413 -17.897 -3.532 1.00 0.00 C +ATOM 872 CG TRP A1006 -12.330 -16.477 -3.055 1.00 0.00 C +ATOM 873 CD1 TRP A1006 -12.013 -16.077 -1.802 1.00 0.00 C +ATOM 874 NE1 TRP A1006 -12.010 -14.698 -1.745 1.00 0.00 N +ATOM 875 CE2 TRP A1006 -12.308 -14.134 -2.969 1.00 0.00 C +ATOM 876 CZ2 TRP A1006 -12.414 -12.808 -3.424 1.00 0.00 C +ATOM 877 CH2 TRP A1006 -12.726 -12.567 -4.775 1.00 0.00 C +ATOM 878 CZ3 TRP A1006 -12.928 -13.651 -5.651 1.00 0.00 C +ATOM 879 CE3 TRP A1006 -12.818 -14.976 -5.182 1.00 0.00 C +ATOM 880 CD2 TRP A1006 -12.511 -15.254 -3.831 1.00 0.00 C +ATOM 881 H TRP A1006 -12.058 -20.288 -4.285 1.00 0.00 H +ATOM 882 HA TRP A1006 -11.478 -17.702 -5.443 1.00 0.00 H +ATOM 883 HB3 TRP A1006 -12.385 -18.557 -2.664 1.00 0.00 H +ATOM 884 HB2 TRP A1006 -13.400 -18.028 -3.977 1.00 0.00 H +ATOM 885 HD1 TRP A1006 -11.800 -16.748 -0.983 1.00 0.00 H +ATOM 886 HE1 TRP A1006 -11.804 -14.191 -0.896 1.00 0.00 H +ATOM 887 HZ2 TRP A1006 -12.254 -11.983 -2.745 1.00 0.00 H +ATOM 888 HH2 TRP A1006 -12.811 -11.554 -5.137 1.00 0.00 H +ATOM 889 HZ3 TRP A1006 -13.167 -13.475 -6.689 1.00 0.00 H +ATOM 890 HE3 TRP A1006 -12.967 -15.796 -5.866 1.00 0.00 H +ATOM 891 N GLU A1007 -9.367 -19.002 -3.251 1.00 0.00 N +ATOM 892 CA GLU A1007 -7.990 -18.977 -2.751 1.00 0.00 C +ATOM 893 C GLU A1007 -6.933 -19.223 -3.843 1.00 0.00 C +ATOM 894 O GLU A1007 -5.839 -18.677 -3.728 1.00 0.00 O +ATOM 895 CB GLU A1007 -7.858 -19.947 -1.564 1.00 0.00 C +ATOM 896 CG GLU A1007 -8.579 -19.405 -0.306 1.00 0.00 C +ATOM 897 CD GLU A1007 -8.686 -20.370 0.884 1.00 0.00 C +ATOM 898 OE1 GLU A1007 -8.347 -21.566 0.745 1.00 0.00 O +ATOM 899 OE2 GLU A1007 -9.140 -19.880 1.941 1.00 0.00 O1- +ATOM 900 H GLU A1007 -9.924 -19.797 -2.966 1.00 0.00 H +ATOM 901 HA GLU A1007 -7.798 -17.972 -2.370 1.00 0.00 H +ATOM 902 HB3 GLU A1007 -6.807 -20.126 -1.333 1.00 0.00 H +ATOM 903 HB2 GLU A1007 -8.277 -20.913 -1.851 1.00 0.00 H +ATOM 904 HG3 GLU A1007 -9.591 -19.090 -0.561 1.00 0.00 H +ATOM 905 HG2 GLU A1007 -8.063 -18.504 0.029 1.00 0.00 H +ATOM 906 N ARG A1008 -7.294 -19.966 -4.906 1.00 0.00 N +ATOM 907 CA ARG A1008 -6.529 -20.069 -6.154 1.00 0.00 C +ATOM 908 C ARG A1008 -6.449 -18.712 -6.880 1.00 0.00 C +ATOM 909 O ARG A1008 -5.362 -18.319 -7.305 1.00 0.00 O +ATOM 910 CB ARG A1008 -7.161 -21.165 -7.048 1.00 0.00 C +ATOM 911 CG ARG A1008 -6.588 -21.280 -8.481 1.00 0.00 C +ATOM 912 CD ARG A1008 -7.363 -22.242 -9.401 1.00 0.00 C +ATOM 913 NE ARG A1008 -7.153 -23.663 -9.071 1.00 0.00 N +ATOM 914 CZ ARG A1008 -7.618 -24.722 -9.763 1.00 0.00 C +ATOM 915 NH1 ARG A1008 -8.370 -24.581 -10.867 1.00 0.00 N +ATOM 916 NH2 ARG A1008 -7.317 -25.955 -9.339 1.00 0.00 N1+ +ATOM 917 H ARG A1008 -8.199 -20.417 -4.903 1.00 0.00 H +ATOM 918 HA ARG A1008 -5.510 -20.372 -5.906 1.00 0.00 H +ATOM 919 HB3 ARG A1008 -8.225 -20.961 -7.140 1.00 0.00 H +ATOM 920 HB2 ARG A1008 -7.090 -22.129 -6.541 1.00 0.00 H +ATOM 921 HG3 ARG A1008 -5.565 -21.643 -8.370 1.00 0.00 H +ATOM 922 HG2 ARG A1008 -6.499 -20.322 -8.993 1.00 0.00 H +ATOM 923 HD3 ARG A1008 -7.189 -22.016 -10.453 1.00 0.00 H +ATOM 924 HD2 ARG A1008 -8.429 -22.083 -9.232 1.00 0.00 H +ATOM 925 HE ARG A1008 -6.588 -23.836 -8.253 1.00 0.00 H +ATOM 926 HH12 ARG A1008 -8.732 -25.387 -11.361 1.00 0.00 H +ATOM 927 HH11 ARG A1008 -8.575 -23.659 -11.225 1.00 0.00 H +ATOM 928 HH22 ARG A1008 -7.626 -26.760 -9.866 1.00 0.00 H +ATOM 929 HH21 ARG A1008 -6.713 -26.086 -8.541 1.00 0.00 H +ATOM 930 N TYR A1009 -7.608 -18.040 -7.010 1.00 0.00 N +ATOM 931 CA TYR A1009 -7.750 -16.764 -7.704 1.00 0.00 C +ATOM 932 C TYR A1009 -7.001 -15.610 -7.021 1.00 0.00 C +ATOM 933 O TYR A1009 -6.212 -14.938 -7.683 1.00 0.00 O +ATOM 934 CB TYR A1009 -9.241 -16.445 -7.945 1.00 0.00 C +ATOM 935 CG TYR A1009 -9.490 -15.071 -8.545 1.00 0.00 C +ATOM 936 CD1 TYR A1009 -9.137 -14.823 -9.886 1.00 0.00 C +ATOM 937 CE1 TYR A1009 -9.265 -13.530 -10.423 1.00 0.00 C +ATOM 938 CZ TYR A1009 -9.752 -12.481 -9.623 1.00 0.00 C +ATOM 939 OH TYR A1009 -9.831 -11.226 -10.147 1.00 0.00 O +ATOM 940 CE2 TYR A1009 -10.138 -12.730 -8.291 1.00 0.00 C +ATOM 941 CD2 TYR A1009 -10.005 -14.023 -7.752 1.00 0.00 C +ATOM 942 H TYR A1009 -8.458 -18.438 -6.634 1.00 0.00 H +ATOM 943 HA TYR A1009 -7.294 -16.903 -8.681 1.00 0.00 H +ATOM 944 HB3 TYR A1009 -9.795 -16.518 -7.009 1.00 0.00 H +ATOM 945 HB2 TYR A1009 -9.668 -17.201 -8.605 1.00 0.00 H +ATOM 946 HD1 TYR A1009 -8.742 -15.620 -10.497 1.00 0.00 H +ATOM 947 HE1 TYR A1009 -8.977 -13.337 -11.444 1.00 0.00 H +ATOM 948 HH TYR A1009 -10.087 -10.562 -9.494 1.00 0.00 H +ATOM 949 HE2 TYR A1009 -10.518 -11.931 -7.672 1.00 0.00 H +ATOM 950 HD2 TYR A1009 -10.271 -14.202 -6.720 1.00 0.00 H +ATOM 951 N THR A1010 -7.264 -15.407 -5.721 1.00 0.00 N +ATOM 952 CA THR A1010 -6.682 -14.328 -4.920 1.00 0.00 C +ATOM 953 C THR A1010 -5.168 -14.494 -4.656 1.00 0.00 C +ATOM 954 O THR A1010 -4.506 -13.483 -4.418 1.00 0.00 O +ATOM 955 CB THR A1010 -7.413 -14.151 -3.566 1.00 0.00 C +ATOM 956 CG2 THR A1010 -8.895 -13.779 -3.734 1.00 0.00 C +ATOM 957 OG1 THR A1010 -7.309 -15.303 -2.752 1.00 0.00 O +ATOM 958 H THR A1010 -7.930 -16.007 -5.250 1.00 0.00 H +ATOM 959 HA THR A1010 -6.827 -13.407 -5.483 1.00 0.00 H +ATOM 960 HB THR A1010 -6.937 -13.338 -3.015 1.00 0.00 H +ATOM 961 HG21 THR A1010 -9.366 -13.612 -2.765 1.00 0.00 H +ATOM 962 HG22 THR A1010 -9.004 -12.863 -4.314 1.00 0.00 H +ATOM 963 HG23 THR A1010 -9.465 -14.549 -4.250 1.00 0.00 H +ATOM 964 HG1 THR A1010 -7.908 -15.973 -3.094 1.00 0.00 H +ATOM 965 N HIS A1011 -4.636 -15.728 -4.763 1.00 0.00 N +ATOM 966 CA HIS A1011 -3.200 -16.009 -4.742 1.00 0.00 C +ATOM 967 C HIS A1011 -2.490 -15.491 -6.007 1.00 0.00 C +ATOM 968 O HIS A1011 -1.485 -14.794 -5.877 1.00 0.00 O +ATOM 969 CB HIS A1011 -2.960 -17.517 -4.521 1.00 0.00 C +ATOM 970 CG HIS A1011 -1.510 -17.934 -4.523 1.00 0.00 C +ATOM 971 ND1 HIS A1011 -0.668 -17.729 -3.424 1.00 0.00 N +ATOM 972 CE1 HIS A1011 0.516 -18.180 -3.817 1.00 0.00 C +ATOM 973 NE2 HIS A1011 0.505 -18.661 -5.060 1.00 0.00 N +ATOM 974 CD2 HIS A1011 -0.784 -18.521 -5.539 1.00 0.00 C +ATOM 975 H HIS A1011 -5.242 -16.517 -4.938 1.00 0.00 H +ATOM 976 HA HIS A1011 -2.768 -15.482 -3.888 1.00 0.00 H +ATOM 977 HB3 HIS A1011 -3.486 -18.100 -5.277 1.00 0.00 H +ATOM 978 HB2 HIS A1011 -3.379 -17.811 -3.559 1.00 0.00 H +ATOM 979 HE1 HIS A1011 1.401 -18.148 -3.198 1.00 0.00 H +ATOM 980 HE2 HIS A1011 1.302 -19.010 -5.575 1.00 0.00 H +ATOM 981 HD2 HIS A1011 -1.066 -18.818 -6.538 1.00 0.00 H +ATOM 982 N ARG A1012 -3.033 -15.811 -7.197 1.00 0.00 N +ATOM 983 CA ARG A1012 -2.512 -15.327 -8.480 1.00 0.00 C +ATOM 984 C ARG A1012 -2.743 -13.818 -8.690 1.00 0.00 C +ATOM 985 O ARG A1012 -1.916 -13.174 -9.333 1.00 0.00 O +ATOM 986 CB ARG A1012 -3.088 -16.170 -9.639 1.00 0.00 C +ATOM 987 CG ARG A1012 -2.653 -15.747 -11.063 1.00 0.00 C +ATOM 988 CD ARG A1012 -1.131 -15.795 -11.293 1.00 0.00 C +ATOM 989 NE ARG A1012 -0.745 -15.271 -12.616 1.00 0.00 N +ATOM 990 CZ ARG A1012 0.433 -14.710 -12.959 1.00 0.00 C +ATOM 991 NH1 ARG A1012 1.449 -14.569 -12.093 1.00 0.00 N +ATOM 992 NH2 ARG A1012 0.595 -14.276 -14.215 1.00 0.00 N1+ +ATOM 993 H ARG A1012 -3.861 -16.390 -7.233 1.00 0.00 H +ATOM 994 HA ARG A1012 -1.432 -15.484 -8.453 1.00 0.00 H +ATOM 995 HB3 ARG A1012 -4.176 -16.134 -9.591 1.00 0.00 H +ATOM 996 HB2 ARG A1012 -2.817 -17.215 -9.481 1.00 0.00 H +ATOM 997 HG3 ARG A1012 -3.064 -14.775 -11.340 1.00 0.00 H +ATOM 998 HG2 ARG A1012 -3.117 -16.452 -11.750 1.00 0.00 H +ATOM 999 HD3 ARG A1012 -0.812 -16.837 -11.292 1.00 0.00 H +ATOM 1000 HD2 ARG A1012 -0.593 -15.302 -10.489 1.00 0.00 H +ATOM 1001 HE ARG A1012 -1.455 -15.339 -13.331 1.00 0.00 H +ATOM 1002 HH12 ARG A1012 2.292 -14.069 -12.348 1.00 0.00 H +ATOM 1003 HH11 ARG A1012 1.367 -14.935 -11.152 1.00 0.00 H +ATOM 1004 HH22 ARG A1012 1.471 -13.858 -14.497 1.00 0.00 H +ATOM 1005 HH21 ARG A1012 -0.167 -14.332 -14.879 1.00 0.00 H +ATOM 1006 N ARG A1013 -3.828 -13.273 -8.114 1.00 0.00 N +ATOM 1007 CA ARG A1013 -4.120 -11.841 -8.083 1.00 0.00 C +ATOM 1008 C ARG A1013 -3.048 -11.043 -7.321 1.00 0.00 C +ATOM 1009 O ARG A1013 -2.688 -9.962 -7.781 1.00 0.00 O +ATOM 1010 CB ARG A1013 -5.524 -11.622 -7.490 1.00 0.00 C +ATOM 1011 CG ARG A1013 -6.013 -10.161 -7.506 1.00 0.00 C +ATOM 1012 CD ARG A1013 -7.400 -9.960 -6.877 1.00 0.00 C +ATOM 1013 NE ARG A1013 -7.394 -10.147 -5.414 1.00 0.00 N +ATOM 1014 CZ ARG A1013 -8.438 -10.017 -4.573 1.00 0.00 C +ATOM 1015 NH1 ARG A1013 -9.671 -9.705 -5.002 1.00 0.00 N +ATOM 1016 NH2 ARG A1013 -8.237 -10.203 -3.263 1.00 0.00 N1+ +ATOM 1017 H ARG A1013 -4.486 -13.874 -7.635 1.00 0.00 H +ATOM 1018 HA ARG A1013 -4.130 -11.488 -9.115 1.00 0.00 H +ATOM 1019 HB3 ARG A1013 -5.518 -11.981 -6.464 1.00 0.00 H +ATOM 1020 HB2 ARG A1013 -6.245 -12.236 -8.031 1.00 0.00 H +ATOM 1021 HG3 ARG A1013 -5.999 -9.753 -8.514 1.00 0.00 H +ATOM 1022 HG2 ARG A1013 -5.305 -9.557 -6.937 1.00 0.00 H +ATOM 1023 HD3 ARG A1013 -8.069 -10.727 -7.269 1.00 0.00 H +ATOM 1024 HD2 ARG A1013 -7.815 -8.995 -7.166 1.00 0.00 H +ATOM 1025 HE ARG A1013 -6.495 -10.384 -5.019 1.00 0.00 H +ATOM 1026 HH12 ARG A1013 -10.436 -9.601 -4.353 1.00 0.00 H +ATOM 1027 HH11 ARG A1013 -9.835 -9.534 -5.989 1.00 0.00 H +ATOM 1028 HH22 ARG A1013 -9.001 -10.108 -2.610 1.00 0.00 H +ATOM 1029 HH21 ARG A1013 -7.317 -10.431 -2.913 1.00 0.00 H +ATOM 1030 N LYS A1014 -2.540 -11.603 -6.206 1.00 0.00 N +ATOM 1031 CA LYS A1014 -1.438 -11.044 -5.423 1.00 0.00 C +ATOM 1032 C LYS A1014 -0.108 -11.035 -6.199 1.00 0.00 C +ATOM 1033 O LYS A1014 0.591 -10.024 -6.145 1.00 0.00 O +ATOM 1034 CB LYS A1014 -1.334 -11.776 -4.066 1.00 0.00 C +ATOM 1035 CG LYS A1014 -0.199 -11.274 -3.152 1.00 0.00 C +ATOM 1036 CD LYS A1014 -0.171 -11.980 -1.791 1.00 0.00 C +ATOM 1037 CE LYS A1014 1.001 -11.496 -0.921 1.00 0.00 C +ATOM 1038 NZ LYS A1014 1.052 -12.196 0.374 1.00 0.00 N1+ +ATOM 1039 H LYS A1014 -2.894 -12.498 -5.897 1.00 0.00 H +ATOM 1040 HA LYS A1014 -1.694 -10.004 -5.209 1.00 0.00 H +ATOM 1041 HB3 LYS A1014 -1.198 -12.844 -4.232 1.00 0.00 H +ATOM 1042 HB2 LYS A1014 -2.283 -11.674 -3.538 1.00 0.00 H +ATOM 1043 HG3 LYS A1014 -0.300 -10.197 -3.005 1.00 0.00 H +ATOM 1044 HG2 LYS A1014 0.767 -11.425 -3.635 1.00 0.00 H +ATOM 1045 HD3 LYS A1014 -0.101 -13.058 -1.948 1.00 0.00 H +ATOM 1046 HD2 LYS A1014 -1.116 -11.803 -1.275 1.00 0.00 H +ATOM 1047 HE3 LYS A1014 0.914 -10.425 -0.735 1.00 0.00 H +ATOM 1048 HE2 LYS A1014 1.947 -11.658 -1.439 1.00 0.00 H +ATOM 1049 HZ1 LYS A1014 1.165 -13.187 0.217 1.00 0.00 H +ATOM 1050 HZ2 LYS A1014 1.836 -11.848 0.908 1.00 0.00 H +ATOM 1051 HZ3 LYS A1014 0.196 -12.029 0.883 1.00 0.00 H +ATOM 1052 N GLU A1015 0.192 -12.125 -6.933 1.00 0.00 N +ATOM 1053 CA GLU A1015 1.357 -12.225 -7.819 1.00 0.00 C +ATOM 1054 C GLU A1015 1.341 -11.157 -8.924 1.00 0.00 C +ATOM 1055 O GLU A1015 2.298 -10.396 -9.024 1.00 0.00 O +ATOM 1056 CB GLU A1015 1.469 -13.634 -8.439 1.00 0.00 C +ATOM 1057 CG GLU A1015 1.753 -14.763 -7.425 1.00 0.00 C +ATOM 1058 CD GLU A1015 1.844 -16.179 -8.027 1.00 0.00 C +ATOM 1059 OE1 GLU A1015 1.561 -16.354 -9.235 1.00 0.00 O +ATOM 1060 OE2 GLU A1015 2.204 -17.090 -7.251 1.00 0.00 O1- +ATOM 1061 H GLU A1015 -0.425 -12.924 -6.914 1.00 0.00 H +ATOM 1062 HA GLU A1015 2.248 -12.053 -7.211 1.00 0.00 H +ATOM 1063 HB3 GLU A1015 2.258 -13.629 -9.193 1.00 0.00 H +ATOM 1064 HB2 GLU A1015 0.547 -13.858 -8.973 1.00 0.00 H +ATOM 1065 HG3 GLU A1015 0.983 -14.775 -6.655 1.00 0.00 H +ATOM 1066 HG2 GLU A1015 2.692 -14.548 -6.911 1.00 0.00 H +ATOM 1067 N VAL A1016 0.234 -11.087 -9.685 1.00 0.00 N +ATOM 1068 CA VAL A1016 0.018 -10.123 -10.768 1.00 0.00 C +ATOM 1069 C VAL A1016 0.016 -8.653 -10.292 1.00 0.00 C +ATOM 1070 O VAL A1016 0.535 -7.799 -11.010 1.00 0.00 O +ATOM 1071 CB VAL A1016 -1.305 -10.423 -11.533 1.00 0.00 C +ATOM 1072 CG1 VAL A1016 -1.741 -9.325 -12.521 1.00 0.00 C +ATOM 1073 CG2 VAL A1016 -1.213 -11.757 -12.291 1.00 0.00 C +ATOM 1074 H VAL A1016 -0.517 -11.745 -9.522 1.00 0.00 H +ATOM 1075 HA VAL A1016 0.848 -10.237 -11.468 1.00 0.00 H +ATOM 1076 HB VAL A1016 -2.103 -10.533 -10.797 1.00 0.00 H +ATOM 1077 HG11 VAL A1016 -2.523 -9.673 -13.194 1.00 0.00 H +ATOM 1078 HG12 VAL A1016 -2.131 -8.445 -12.010 1.00 0.00 H +ATOM 1079 HG13 VAL A1016 -0.899 -9.015 -13.139 1.00 0.00 H +ATOM 1080 HG21 VAL A1016 -2.165 -12.023 -12.749 1.00 0.00 H +ATOM 1081 HG22 VAL A1016 -0.467 -11.707 -13.083 1.00 0.00 H +ATOM 1082 HG23 VAL A1016 -0.931 -12.575 -11.631 1.00 0.00 H +ATOM 1083 N SER A1017 -0.528 -8.396 -9.089 1.00 0.00 N +ATOM 1084 CA SER A1017 -0.546 -7.084 -8.442 1.00 0.00 C +ATOM 1085 C SER A1017 0.864 -6.585 -8.088 1.00 0.00 C +ATOM 1086 O SER A1017 1.194 -5.456 -8.438 1.00 0.00 O +ATOM 1087 CB SER A1017 -1.484 -7.122 -7.217 1.00 0.00 C +ATOM 1088 OG SER A1017 -1.583 -5.873 -6.565 1.00 0.00 O +ATOM 1089 H SER A1017 -0.947 -9.153 -8.564 1.00 0.00 H +ATOM 1090 HA SER A1017 -0.966 -6.382 -9.162 1.00 0.00 H +ATOM 1091 HB3 SER A1017 -1.145 -7.864 -6.493 1.00 0.00 H +ATOM 1092 HB2 SER A1017 -2.487 -7.410 -7.523 1.00 0.00 H +ATOM 1093 HG SER A1017 -2.058 -5.264 -7.135 1.00 0.00 H +ATOM 1094 N GLU A1018 1.679 -7.443 -7.452 1.00 0.00 N +ATOM 1095 CA GLU A1018 3.075 -7.160 -7.099 1.00 0.00 C +ATOM 1096 C GLU A1018 4.010 -7.045 -8.321 1.00 0.00 C +ATOM 1097 O GLU A1018 4.967 -6.273 -8.268 1.00 0.00 O +ATOM 1098 CB GLU A1018 3.563 -8.217 -6.089 1.00 0.00 C +ATOM 1099 CG GLU A1018 2.865 -8.085 -4.713 1.00 0.00 C +ATOM 1100 CD GLU A1018 3.173 -9.188 -3.686 1.00 0.00 C +ATOM 1101 OE1 GLU A1018 3.889 -10.159 -4.021 1.00 0.00 O +ATOM 1102 OE2 GLU A1018 2.665 -9.043 -2.552 1.00 0.00 O1- +ATOM 1103 H GLU A1018 1.340 -8.361 -7.197 1.00 0.00 H +ATOM 1104 HA GLU A1018 3.099 -6.188 -6.601 1.00 0.00 H +ATOM 1105 HB3 GLU A1018 4.644 -8.141 -5.958 1.00 0.00 H +ATOM 1106 HB2 GLU A1018 3.377 -9.210 -6.504 1.00 0.00 H +ATOM 1107 HG3 GLU A1018 1.783 -8.056 -4.843 1.00 0.00 H +ATOM 1108 HG2 GLU A1018 3.136 -7.124 -4.273 1.00 0.00 H +ATOM 1109 N GLU A1019 3.681 -7.758 -9.412 1.00 0.00 N +ATOM 1110 CA GLU A1019 4.322 -7.663 -10.728 1.00 0.00 C +ATOM 1111 C GLU A1019 3.861 -6.442 -11.560 1.00 0.00 C +ATOM 1112 O GLU A1019 4.395 -6.243 -12.651 1.00 0.00 O +ATOM 1113 CB GLU A1019 4.071 -8.980 -11.498 1.00 0.00 C +ATOM 1114 CG GLU A1019 4.814 -10.207 -10.914 1.00 0.00 C +ATOM 1115 CD GLU A1019 4.363 -11.583 -11.447 1.00 0.00 C +ATOM 1116 OE1 GLU A1019 3.471 -11.647 -12.324 1.00 0.00 O +ATOM 1117 OE2 GLU A1019 4.926 -12.583 -10.951 1.00 0.00 O1- +ATOM 1118 H GLU A1019 2.899 -8.398 -9.356 1.00 0.00 H +ATOM 1119 HA GLU A1019 5.399 -7.554 -10.584 1.00 0.00 H +ATOM 1120 HB3 GLU A1019 4.364 -8.867 -12.542 1.00 0.00 H +ATOM 1121 HB2 GLU A1019 2.997 -9.165 -11.504 1.00 0.00 H +ATOM 1122 HG3 GLU A1019 4.724 -10.222 -9.828 1.00 0.00 H +ATOM 1123 HG2 GLU A1019 5.881 -10.098 -11.115 1.00 0.00 H +ATOM 1124 N ASN A1020 2.895 -5.654 -11.055 1.00 0.00 N +ATOM 1125 CA ASN A1020 2.328 -4.491 -11.735 1.00 0.00 C +ATOM 1126 C ASN A1020 1.996 -3.388 -10.714 1.00 0.00 C +ATOM 1127 O ASN A1020 0.835 -3.000 -10.595 1.00 0.00 O +ATOM 1128 CB ASN A1020 1.109 -4.930 -12.591 1.00 0.00 C +ATOM 1129 CG ASN A1020 0.595 -3.845 -13.546 1.00 0.00 C +ATOM 1130 OD1 ASN A1020 1.375 -3.193 -14.236 1.00 0.00 O +ATOM 1131 ND2 ASN A1020 -0.724 -3.649 -13.590 1.00 0.00 N +ATOM 1132 H ASN A1020 2.494 -5.877 -10.154 1.00 0.00 H +ATOM 1133 HA ASN A1020 3.076 -4.042 -12.392 1.00 0.00 H +ATOM 1134 HB3 ASN A1020 0.302 -5.281 -11.947 1.00 0.00 H +ATOM 1135 HB2 ASN A1020 1.385 -5.781 -13.211 1.00 0.00 H +ATOM 1136 HD22 ASN A1020 -1.110 -2.953 -14.211 1.00 0.00 H +ATOM 1137 HD21 ASN A1020 -1.335 -4.168 -12.973 1.00 0.00 H +ATOM 1138 N HIS A1021 3.031 -2.887 -10.013 1.00 0.00 N +ATOM 1139 CA HIS A1021 3.037 -1.677 -9.168 1.00 0.00 C +ATOM 1140 C HIS A1021 1.908 -1.563 -8.112 1.00 0.00 C +ATOM 1141 O HIS A1021 1.437 -0.458 -7.839 1.00 0.00 O +ATOM 1142 CB HIS A1021 3.197 -0.411 -10.056 1.00 0.00 C +ATOM 1143 CG HIS A1021 2.096 -0.121 -11.054 1.00 0.00 C +ATOM 1144 ND1 HIS A1021 0.840 0.328 -10.685 1.00 0.00 N +ATOM 1145 CE1 HIS A1021 0.121 0.463 -11.802 1.00 0.00 C +ATOM 1146 NE2 HIS A1021 0.795 0.143 -12.900 1.00 0.00 N +ATOM 1147 CD2 HIS A1021 2.058 -0.224 -12.428 1.00 0.00 C +ATOM 1148 H HIS A1021 3.939 -3.306 -10.155 1.00 0.00 H +ATOM 1149 HA HIS A1021 3.949 -1.755 -8.576 1.00 0.00 H +ATOM 1150 HB3 HIS A1021 4.131 -0.489 -10.615 1.00 0.00 H +ATOM 1151 HB2 HIS A1021 3.319 0.472 -9.428 1.00 0.00 H +ATOM 1152 HE1 HIS A1021 -0.908 0.791 -11.810 1.00 0.00 H +ATOM 1153 HD2 HIS A1021 2.832 -0.547 -13.109 1.00 0.00 H +ATOM 1154 HD1 HIS A1021 0.526 0.496 -9.739 1.00 0.00 H +ATOM 1155 N ASN A1022 1.500 -2.709 -7.538 1.00 0.00 N +ATOM 1156 CA ASN A1022 0.392 -2.882 -6.583 1.00 0.00 C +ATOM 1157 C ASN A1022 -0.978 -2.567 -7.223 1.00 0.00 C +ATOM 1158 O ASN A1022 -1.773 -1.825 -6.647 1.00 0.00 O +ATOM 1159 CB ASN A1022 0.638 -2.113 -5.255 1.00 0.00 C +ATOM 1160 CG ASN A1022 1.935 -2.512 -4.541 1.00 0.00 C +ATOM 1161 OD1 ASN A1022 2.296 -3.686 -4.496 1.00 0.00 O +ATOM 1162 ND2 ASN A1022 2.636 -1.533 -3.966 1.00 0.00 N +ATOM 1163 H ASN A1022 1.937 -3.572 -7.831 1.00 0.00 H +ATOM 1164 HA ASN A1022 0.365 -3.945 -6.344 1.00 0.00 H +ATOM 1165 HB3 ASN A1022 -0.179 -2.315 -4.559 1.00 0.00 H +ATOM 1166 HB2 ASN A1022 0.630 -1.036 -5.425 1.00 0.00 H +ATOM 1167 HD22 ASN A1022 3.495 -1.748 -3.481 1.00 0.00 H +ATOM 1168 HD21 ASN A1022 2.318 -0.577 -4.016 1.00 0.00 H +ATOM 1169 N HIS A1023 -1.224 -3.149 -8.410 1.00 0.00 N +ATOM 1170 CA HIS A1023 -2.451 -2.977 -9.186 1.00 0.00 C +ATOM 1171 C HIS A1023 -2.731 -4.258 -9.986 1.00 0.00 C +ATOM 1172 O HIS A1023 -2.009 -4.551 -10.938 1.00 0.00 O +ATOM 1173 CB HIS A1023 -2.322 -1.733 -10.093 1.00 0.00 C +ATOM 1174 CG HIS A1023 -3.518 -1.458 -10.973 1.00 0.00 C +ATOM 1175 ND1 HIS A1023 -3.403 -1.180 -12.324 1.00 0.00 N +ATOM 1176 CE1 HIS A1023 -4.639 -0.999 -12.797 1.00 0.00 C +ATOM 1177 NE2 HIS A1023 -5.579 -1.131 -11.868 1.00 0.00 N +ATOM 1178 CD2 HIS A1023 -4.869 -1.421 -10.702 1.00 0.00 C +ATOM 1179 H HIS A1023 -0.506 -3.717 -8.841 1.00 0.00 H +ATOM 1180 HA HIS A1023 -3.288 -2.819 -8.502 1.00 0.00 H +ATOM 1181 HB3 HIS A1023 -1.445 -1.825 -10.734 1.00 0.00 H +ATOM 1182 HB2 HIS A1023 -2.154 -0.847 -9.481 1.00 0.00 H +ATOM 1183 HE1 HIS A1023 -4.855 -0.772 -13.831 1.00 0.00 H +ATOM 1184 HD2 HIS A1023 -5.381 -1.584 -9.765 1.00 0.00 H +ATOM 1185 HD1 HIS A1023 -2.544 -1.122 -12.853 1.00 0.00 H +ATOM 1186 N ALA A1024 -3.785 -4.990 -9.588 1.00 0.00 N +ATOM 1187 CA ALA A1024 -4.229 -6.222 -10.247 1.00 0.00 C +ATOM 1188 C ALA A1024 -4.976 -5.998 -11.575 1.00 0.00 C +ATOM 1189 O ALA A1024 -5.053 -6.939 -12.363 1.00 0.00 O +ATOM 1190 CB ALA A1024 -5.134 -7.004 -9.283 1.00 0.00 C +ATOM 1191 H ALA A1024 -4.332 -4.688 -8.795 1.00 0.00 H +ATOM 1192 HA ALA A1024 -3.352 -6.836 -10.458 1.00 0.00 H +ATOM 1193 HB1 ALA A1024 -5.480 -7.928 -9.744 1.00 0.00 H +ATOM 1194 HB2 ALA A1024 -4.607 -7.274 -8.368 1.00 0.00 H +ATOM 1195 HB3 ALA A1024 -6.016 -6.427 -9.000 1.00 0.00 H +ATOM 1196 N ASN A1025 -5.539 -4.790 -11.784 1.00 0.00 N +ATOM 1197 CA ASN A1025 -6.397 -4.410 -12.918 1.00 0.00 C +ATOM 1198 C ASN A1025 -7.628 -5.339 -13.039 1.00 0.00 C +ATOM 1199 O ASN A1025 -7.889 -5.903 -14.103 1.00 0.00 O +ATOM 1200 CB ASN A1025 -5.556 -4.314 -14.219 1.00 0.00 C +ATOM 1201 CG ASN A1025 -6.178 -3.477 -15.347 1.00 0.00 C +ATOM 1202 OD1 ASN A1025 -7.137 -2.733 -15.148 1.00 0.00 O +ATOM 1203 ND2 ASN A1025 -5.614 -3.595 -16.550 1.00 0.00 N +ATOM 1204 H ASN A1025 -5.405 -4.070 -11.089 1.00 0.00 H +ATOM 1205 HA ASN A1025 -6.828 -3.434 -12.699 1.00 0.00 H +ATOM 1206 HB3 ASN A1025 -5.307 -5.306 -14.589 1.00 0.00 H +ATOM 1207 HB2 ASN A1025 -4.604 -3.833 -13.987 1.00 0.00 H +ATOM 1208 HD22 ASN A1025 -5.971 -3.075 -17.338 1.00 0.00 H +ATOM 1209 HD21 ASN A1025 -4.815 -4.204 -16.675 1.00 0.00 H +ATOM 1210 N GLU A1026 -8.326 -5.513 -11.905 1.00 0.00 N +ATOM 1211 CA GLU A1026 -9.454 -6.425 -11.745 1.00 0.00 C +ATOM 1212 C GLU A1026 -10.742 -5.854 -12.361 1.00 0.00 C +ATOM 1213 O GLU A1026 -11.107 -4.720 -12.051 1.00 0.00 O +ATOM 1214 CB GLU A1026 -9.600 -6.760 -10.249 1.00 0.00 C +ATOM 1215 CG GLU A1026 -10.787 -7.681 -9.904 1.00 0.00 C +ATOM 1216 CD GLU A1026 -10.777 -8.064 -8.424 1.00 0.00 C +ATOM 1217 OE1 GLU A1026 -11.221 -7.234 -7.603 1.00 0.00 O +ATOM 1218 OE2 GLU A1026 -10.341 -9.196 -8.128 1.00 0.00 O1- +ATOM 1219 H GLU A1026 -8.049 -5.010 -11.075 1.00 0.00 H +ATOM 1220 HA GLU A1026 -9.197 -7.350 -12.260 1.00 0.00 H +ATOM 1221 HB3 GLU A1026 -9.683 -5.834 -9.676 1.00 0.00 H +ATOM 1222 HB2 GLU A1026 -8.677 -7.236 -9.911 1.00 0.00 H +ATOM 1223 HG3 GLU A1026 -10.753 -8.577 -10.526 1.00 0.00 H +ATOM 1224 HG2 GLU A1026 -11.736 -7.194 -10.129 1.00 0.00 H +ATOM 1225 N ARG A1027 -11.397 -6.664 -13.206 1.00 0.00 N +ATOM 1226 CA ARG A1027 -12.623 -6.330 -13.934 1.00 0.00 C +ATOM 1227 C ARG A1027 -13.689 -7.412 -13.707 1.00 0.00 C +ATOM 1228 O ARG A1027 -13.347 -8.560 -13.420 1.00 0.00 O +ATOM 1229 CB ARG A1027 -12.314 -6.252 -15.447 1.00 0.00 C +ATOM 1230 CG ARG A1027 -11.207 -5.277 -15.874 1.00 0.00 C +ATOM 1231 CD ARG A1027 -11.429 -3.812 -15.467 1.00 0.00 C +ATOM 1232 NE ARG A1027 -10.350 -2.955 -15.989 1.00 0.00 N +ATOM 1233 CZ ARG A1027 -10.265 -2.395 -17.210 1.00 0.00 C +ATOM 1234 NH1 ARG A1027 -11.238 -2.513 -18.125 1.00 0.00 N +ATOM 1235 NH2 ARG A1027 -9.163 -1.702 -17.521 1.00 0.00 N1+ +ATOM 1236 H ARG A1027 -11.032 -7.593 -13.377 1.00 0.00 H +ATOM 1237 HA ARG A1027 -13.027 -5.376 -13.591 1.00 0.00 H +ATOM 1238 HB3 ARG A1027 -13.224 -5.998 -15.991 1.00 0.00 H +ATOM 1239 HB2 ARG A1027 -12.023 -7.243 -15.797 1.00 0.00 H +ATOM 1240 HG3 ARG A1027 -11.052 -5.348 -16.950 1.00 0.00 H +ATOM 1241 HG2 ARG A1027 -10.280 -5.627 -15.419 1.00 0.00 H +ATOM 1242 HD3 ARG A1027 -11.368 -3.716 -14.386 1.00 0.00 H +ATOM 1243 HD2 ARG A1027 -12.422 -3.458 -15.746 1.00 0.00 H +ATOM 1244 HE ARG A1027 -9.554 -2.850 -15.373 1.00 0.00 H +ATOM 1245 HH12 ARG A1027 -11.134 -2.118 -19.049 1.00 0.00 H +ATOM 1246 HH11 ARG A1027 -12.079 -3.031 -17.913 1.00 0.00 H +ATOM 1247 HH22 ARG A1027 -9.067 -1.269 -18.428 1.00 0.00 H +ATOM 1248 HH21 ARG A1027 -8.416 -1.614 -16.845 1.00 0.00 H +ATOM 1249 N MET A1028 -14.959 -7.030 -13.915 1.00 0.00 N +ATOM 1250 CA MET A1028 -16.089 -7.950 -14.015 1.00 0.00 C +ATOM 1251 C MET A1028 -16.460 -8.096 -15.498 1.00 0.00 C +ATOM 1252 O MET A1028 -16.924 -7.127 -16.100 1.00 0.00 O +ATOM 1253 CB MET A1028 -17.273 -7.434 -13.177 1.00 0.00 C +ATOM 1254 CG MET A1028 -17.035 -7.421 -11.658 1.00 0.00 C +ATOM 1255 SD MET A1028 -16.630 -9.016 -10.887 1.00 0.00 S +ATOM 1256 CE MET A1028 -18.037 -10.038 -11.398 1.00 0.00 C +ATOM 1257 H MET A1028 -15.158 -6.070 -14.158 1.00 0.00 H +ATOM 1258 HA MET A1028 -15.814 -8.929 -13.630 1.00 0.00 H +ATOM 1259 HB3 MET A1028 -18.135 -8.063 -13.375 1.00 0.00 H +ATOM 1260 HB2 MET A1028 -17.555 -6.431 -13.503 1.00 0.00 H +ATOM 1261 HG3 MET A1028 -17.926 -7.033 -11.163 1.00 0.00 H +ATOM 1262 HG2 MET A1028 -16.230 -6.726 -11.418 1.00 0.00 H +ATOM 1263 HE1 MET A1028 -18.016 -10.994 -10.873 1.00 0.00 H +ATOM 1264 HE2 MET A1028 -18.976 -9.535 -11.170 1.00 0.00 H +ATOM 1265 HE3 MET A1028 -18.001 -10.239 -12.469 1.00 0.00 H +ATOM 1266 N LEU A1029 -16.201 -9.287 -16.062 1.00 0.00 N +ATOM 1267 CA LEU A1029 -16.315 -9.579 -17.494 1.00 0.00 C +ATOM 1268 C LEU A1029 -17.126 -10.866 -17.704 1.00 0.00 C +ATOM 1269 O LEU A1029 -16.979 -11.814 -16.933 1.00 0.00 O +ATOM 1270 CB LEU A1029 -14.902 -9.756 -18.101 1.00 0.00 C +ATOM 1271 CG LEU A1029 -13.928 -8.569 -17.915 1.00 0.00 C +ATOM 1272 CD1 LEU A1029 -12.488 -8.957 -18.322 1.00 0.00 C +ATOM 1273 CD2 LEU A1029 -14.427 -7.294 -18.627 1.00 0.00 C +ATOM 1274 H LEU A1029 -15.845 -10.040 -15.487 1.00 0.00 H +ATOM 1275 HA LEU A1029 -16.832 -8.768 -18.010 1.00 0.00 H +ATOM 1276 HB3 LEU A1029 -15.008 -9.950 -19.168 1.00 0.00 H +ATOM 1277 HB2 LEU A1029 -14.445 -10.650 -17.670 1.00 0.00 H +ATOM 1278 HG LEU A1029 -13.876 -8.344 -16.850 1.00 0.00 H +ATOM 1279 HD11 LEU A1029 -12.038 -8.254 -19.018 1.00 0.00 H +ATOM 1280 HD12 LEU A1029 -11.834 -8.988 -17.451 1.00 0.00 H +ATOM 1281 HD13 LEU A1029 -12.440 -9.941 -18.786 1.00 0.00 H +ATOM 1282 HD21 LEU A1029 -14.764 -6.554 -17.901 1.00 0.00 H +ATOM 1283 HD22 LEU A1029 -13.659 -6.813 -19.230 1.00 0.00 H +ATOM 1284 HD23 LEU A1029 -15.267 -7.498 -19.290 1.00 0.00 H +ATOM 1285 N PHE A1030 -17.941 -10.890 -18.769 1.00 0.00 N +ATOM 1286 CA PHE A1030 -18.768 -12.036 -19.153 1.00 0.00 C +ATOM 1287 C PHE A1030 -17.961 -13.151 -19.836 1.00 0.00 C +ATOM 1288 O PHE A1030 -16.966 -12.867 -20.503 1.00 0.00 O +ATOM 1289 CB PHE A1030 -19.918 -11.569 -20.070 1.00 0.00 C +ATOM 1290 CG PHE A1030 -20.918 -10.661 -19.383 1.00 0.00 C +ATOM 1291 CD1 PHE A1030 -21.906 -11.210 -18.538 1.00 0.00 C +ATOM 1292 CE1 PHE A1030 -22.736 -10.371 -17.808 1.00 0.00 C +ATOM 1293 CZ PHE A1030 -22.577 -8.994 -17.886 1.00 0.00 C +ATOM 1294 CE2 PHE A1030 -21.599 -8.438 -18.701 1.00 0.00 C +ATOM 1295 CD2 PHE A1030 -20.758 -9.260 -19.437 1.00 0.00 C +ATOM 1296 H PHE A1030 -17.981 -10.091 -19.389 1.00 0.00 H +ATOM 1297 HA PHE A1030 -19.205 -12.443 -18.243 1.00 0.00 H +ATOM 1298 HB3 PHE A1030 -20.466 -12.435 -20.447 1.00 0.00 H +ATOM 1299 HB2 PHE A1030 -19.523 -11.060 -20.952 1.00 0.00 H +ATOM 1300 HD1 PHE A1030 -22.012 -12.282 -18.447 1.00 0.00 H +ATOM 1301 HE1 PHE A1030 -23.493 -10.789 -17.162 1.00 0.00 H +ATOM 1302 HZ PHE A1030 -23.213 -8.352 -17.296 1.00 0.00 H +ATOM 1303 HE2 PHE A1030 -21.480 -7.365 -18.753 1.00 0.00 H +ATOM 1304 HD2 PHE A1030 -19.980 -8.822 -20.045 1.00 0.00 H +ATOM 1305 N HIS A1031 -18.451 -14.393 -19.696 1.00 0.00 N +ATOM 1306 CA HIS A1031 -17.914 -15.587 -20.344 1.00 0.00 C +ATOM 1307 C HIS A1031 -19.056 -16.573 -20.620 1.00 0.00 C +ATOM 1308 O HIS A1031 -19.815 -16.891 -19.704 1.00 0.00 O +ATOM 1309 CB HIS A1031 -16.828 -16.225 -19.453 1.00 0.00 C +ATOM 1310 CG HIS A1031 -16.222 -17.492 -20.007 1.00 0.00 C +ATOM 1311 ND1 HIS A1031 -15.181 -17.489 -20.918 1.00 0.00 N +ATOM 1312 CE1 HIS A1031 -14.906 -18.761 -21.213 1.00 0.00 C +ATOM 1313 NE2 HIS A1031 -15.681 -19.623 -20.567 1.00 0.00 N +ATOM 1314 CD2 HIS A1031 -16.515 -18.820 -19.787 1.00 0.00 C +ATOM 1315 H HIS A1031 -19.268 -14.542 -19.116 1.00 0.00 H +ATOM 1316 HA HIS A1031 -17.463 -15.308 -21.299 1.00 0.00 H +ATOM 1317 HB3 HIS A1031 -17.230 -16.445 -18.464 1.00 0.00 H +ATOM 1318 HB2 HIS A1031 -16.026 -15.508 -19.301 1.00 0.00 H +ATOM 1319 HD1 HIS A1031 -14.709 -16.677 -21.303 1.00 0.00 H +ATOM 1320 HE1 HIS A1031 -14.132 -19.060 -21.904 1.00 0.00 H +ATOM 1321 HD2 HIS A1031 -17.266 -19.255 -19.144 1.00 0.00 H +ATOM 1322 N GLY A1032 -19.122 -17.065 -21.867 1.00 0.00 N +ATOM 1323 CA GLY A1032 -20.029 -18.129 -22.286 1.00 0.00 C +ATOM 1324 C GLY A1032 -19.185 -19.265 -22.864 1.00 0.00 C +ATOM 1325 O GLY A1032 -18.146 -19.031 -23.483 1.00 0.00 O +ATOM 1326 H GLY A1032 -18.441 -16.766 -22.551 1.00 0.00 H +ATOM 1327 HA3 GLY A1032 -20.705 -17.763 -23.054 1.00 0.00 H +ATOM 1328 HA2 GLY A1032 -20.645 -18.499 -21.465 1.00 0.00 H +ATOM 1329 N SER A1033 -19.663 -20.500 -22.665 1.00 0.00 N +ATOM 1330 CA SER A1033 -18.980 -21.743 -23.017 1.00 0.00 C +ATOM 1331 C SER A1033 -19.973 -22.907 -22.829 1.00 0.00 C +ATOM 1332 O SER A1033 -20.782 -22.847 -21.901 1.00 0.00 O +ATOM 1333 CB SER A1033 -17.734 -21.900 -22.108 1.00 0.00 C +ATOM 1334 OG SER A1033 -17.053 -23.122 -22.295 1.00 0.00 O +ATOM 1335 H SER A1033 -20.535 -20.622 -22.168 1.00 0.00 H +ATOM 1336 HA SER A1033 -18.665 -21.667 -24.057 1.00 0.00 H +ATOM 1337 HB3 SER A1033 -18.011 -21.820 -21.056 1.00 0.00 H +ATOM 1338 HB2 SER A1033 -17.018 -21.106 -22.311 1.00 0.00 H +ATOM 1339 HG SER A1033 -16.223 -23.080 -21.814 1.00 0.00 H +ATOM 1340 N PRO A1034 -19.871 -23.978 -23.654 1.00 0.00 N +ATOM 1341 CA PRO A1034 -20.595 -25.237 -23.387 1.00 0.00 C +ATOM 1342 C PRO A1034 -20.077 -26.010 -22.151 1.00 0.00 C +ATOM 1343 O PRO A1034 -20.761 -26.922 -21.688 1.00 0.00 O +ATOM 1344 CD PRO A1034 -19.005 -24.110 -24.831 1.00 0.00 C +ATOM 1345 CG PRO A1034 -19.041 -25.590 -25.197 1.00 0.00 C +ATOM 1346 CB PRO A1034 -20.403 -26.033 -24.686 1.00 0.00 C +ATOM 1347 HD2 PRO A1034 -17.980 -23.778 -24.668 1.00 0.00 H +ATOM 1348 HD3 PRO A1034 -19.430 -23.521 -25.640 1.00 0.00 H +ATOM 1349 HG2 PRO A1034 -18.258 -26.120 -24.653 1.00 0.00 H +ATOM 1350 HG3 PRO A1034 -18.895 -25.775 -26.261 1.00 0.00 H +ATOM 1351 HB2 PRO A1034 -20.468 -27.114 -24.556 1.00 0.00 H +ATOM 1352 HB3 PRO A1034 -21.175 -25.744 -25.402 1.00 0.00 H +ATOM 1353 HA PRO A1034 -21.658 -25.040 -23.236 1.00 0.00 H +ATOM 1354 N PHE A1035 -18.902 -25.615 -21.630 1.00 0.00 N +ATOM 1355 CA PHE A1035 -18.240 -26.188 -20.459 1.00 0.00 C +ATOM 1356 C PHE A1035 -18.573 -25.407 -19.168 1.00 0.00 C +ATOM 1357 O PHE A1035 -17.835 -25.552 -18.195 1.00 0.00 O +ATOM 1358 CB PHE A1035 -16.713 -26.189 -20.705 1.00 0.00 C +ATOM 1359 CG PHE A1035 -16.241 -26.765 -22.032 1.00 0.00 C +ATOM 1360 CD1 PHE A1035 -16.680 -28.033 -22.468 1.00 0.00 C +ATOM 1361 CE1 PHE A1035 -16.209 -28.555 -23.666 1.00 0.00 C +ATOM 1362 CZ PHE A1035 -15.291 -27.844 -24.428 1.00 0.00 C +ATOM 1363 CE2 PHE A1035 -14.827 -26.608 -23.996 1.00 0.00 C +ATOM 1364 CD2 PHE A1035 -15.287 -26.067 -22.804 1.00 0.00 C +ATOM 1365 H PHE A1035 -18.403 -24.855 -22.074 1.00 0.00 H +ATOM 1366 HA PHE A1035 -18.573 -27.217 -20.316 1.00 0.00 H +ATOM 1367 HB3 PHE A1035 -16.215 -26.752 -19.914 1.00 0.00 H +ATOM 1368 HB2 PHE A1035 -16.337 -25.169 -20.623 1.00 0.00 H +ATOM 1369 HD1 PHE A1035 -17.387 -28.600 -21.881 1.00 0.00 H +ATOM 1370 HE1 PHE A1035 -16.556 -29.520 -24.004 1.00 0.00 H +ATOM 1371 HZ PHE A1035 -14.928 -28.259 -25.357 1.00 0.00 H +ATOM 1372 HE2 PHE A1035 -14.101 -26.068 -24.587 1.00 0.00 H +ATOM 1373 HD2 PHE A1035 -14.912 -25.109 -22.477 1.00 0.00 H +ATOM 1374 N VAL A1036 -19.649 -24.597 -19.165 1.00 0.00 N +ATOM 1375 CA VAL A1036 -20.090 -23.737 -18.056 1.00 0.00 C +ATOM 1376 C VAL A1036 -20.247 -24.443 -16.689 1.00 0.00 C +ATOM 1377 O VAL A1036 -19.871 -23.861 -15.672 1.00 0.00 O +ATOM 1378 CB VAL A1036 -21.406 -22.981 -18.422 1.00 0.00 C +ATOM 1379 CG1 VAL A1036 -22.590 -23.907 -18.770 1.00 0.00 C +ATOM 1380 CG2 VAL A1036 -21.849 -21.959 -17.358 1.00 0.00 C +ATOM 1381 H VAL A1036 -20.203 -24.530 -20.008 1.00 0.00 H +ATOM 1382 HA VAL A1036 -19.307 -22.987 -17.931 1.00 0.00 H +ATOM 1383 HB VAL A1036 -21.182 -22.401 -19.317 1.00 0.00 H +ATOM 1384 HG11 VAL A1036 -23.446 -23.324 -19.111 1.00 0.00 H +ATOM 1385 HG12 VAL A1036 -22.337 -24.602 -19.571 1.00 0.00 H +ATOM 1386 HG13 VAL A1036 -22.922 -24.490 -17.910 1.00 0.00 H +ATOM 1387 HG21 VAL A1036 -22.636 -21.310 -17.741 1.00 0.00 H +ATOM 1388 HG22 VAL A1036 -22.234 -22.441 -16.458 1.00 0.00 H +ATOM 1389 HG23 VAL A1036 -21.014 -21.327 -17.064 1.00 0.00 H +ATOM 1390 N ASN A1037 -20.735 -25.695 -16.699 1.00 0.00 N +ATOM 1391 CA ASN A1037 -20.909 -26.535 -15.507 1.00 0.00 C +ATOM 1392 C ASN A1037 -19.577 -27.091 -14.969 1.00 0.00 C +ATOM 1393 O ASN A1037 -19.460 -27.276 -13.759 1.00 0.00 O +ATOM 1394 CB ASN A1037 -21.888 -27.687 -15.828 1.00 0.00 C +ATOM 1395 CG ASN A1037 -23.299 -27.198 -16.174 1.00 0.00 C +ATOM 1396 OD1 ASN A1037 -23.899 -26.437 -15.419 1.00 0.00 O +ATOM 1397 ND2 ASN A1037 -23.838 -27.639 -17.312 1.00 0.00 N +ATOM 1398 H ASN A1037 -21.015 -26.104 -17.579 1.00 0.00 H +ATOM 1399 HA ASN A1037 -21.353 -25.909 -14.730 1.00 0.00 H +ATOM 1400 HB3 ASN A1037 -21.982 -28.344 -14.962 1.00 0.00 H +ATOM 1401 HB2 ASN A1037 -21.495 -28.302 -16.639 1.00 0.00 H +ATOM 1402 HD22 ASN A1037 -24.767 -27.341 -17.573 1.00 0.00 H +ATOM 1403 HD21 ASN A1037 -23.332 -28.269 -17.916 1.00 0.00 H +ATOM 1404 N ALA A1038 -18.595 -27.328 -15.857 1.00 0.00 N +ATOM 1405 CA ALA A1038 -17.247 -27.768 -15.495 1.00 0.00 C +ATOM 1406 C ALA A1038 -16.382 -26.630 -14.929 1.00 0.00 C +ATOM 1407 O ALA A1038 -15.583 -26.888 -14.029 1.00 0.00 O +ATOM 1408 CB ALA A1038 -16.571 -28.407 -16.718 1.00 0.00 C +ATOM 1409 H ALA A1038 -18.751 -27.126 -16.835 1.00 0.00 H +ATOM 1410 HA ALA A1038 -17.335 -28.533 -14.723 1.00 0.00 H +ATOM 1411 HB1 ALA A1038 -15.576 -28.777 -16.471 1.00 0.00 H +ATOM 1412 HB2 ALA A1038 -17.152 -29.251 -17.090 1.00 0.00 H +ATOM 1413 HB3 ALA A1038 -16.459 -27.697 -17.537 1.00 0.00 H +ATOM 1414 N ILE A1039 -16.570 -25.405 -15.451 1.00 0.00 N +ATOM 1415 CA ILE A1039 -15.855 -24.190 -15.053 1.00 0.00 C +ATOM 1416 C ILE A1039 -16.151 -23.757 -13.604 1.00 0.00 C +ATOM 1417 O ILE A1039 -15.224 -23.348 -12.911 1.00 0.00 O +ATOM 1418 CB ILE A1039 -16.161 -23.012 -16.031 1.00 0.00 C +ATOM 1419 CG2 ILE A1039 -15.727 -21.613 -15.542 1.00 0.00 C +ATOM 1420 CG1 ILE A1039 -15.522 -23.275 -17.409 1.00 0.00 C +ATOM 1421 CD ILE A1039 -16.102 -22.432 -18.551 1.00 0.00 C +ATOM 1422 H ILE A1039 -17.239 -25.292 -16.201 1.00 0.00 H +ATOM 1423 HA ILE A1039 -14.787 -24.410 -15.112 1.00 0.00 H +ATOM 1424 HB ILE A1039 -17.242 -22.981 -16.173 1.00 0.00 H +ATOM 1425 HG21 ILE A1039 -15.886 -20.861 -16.313 1.00 0.00 H +ATOM 1426 HG22 ILE A1039 -16.302 -21.287 -14.680 1.00 0.00 H +ATOM 1427 HG23 ILE A1039 -14.669 -21.593 -15.276 1.00 0.00 H +ATOM 1428 HG13 ILE A1039 -15.607 -24.326 -17.681 1.00 0.00 H +ATOM 1429 HG12 ILE A1039 -14.455 -23.072 -17.334 1.00 0.00 H +ATOM 1430 HD1 ILE A1039 -16.049 -22.970 -19.497 1.00 0.00 H +ATOM 1431 HD2 ILE A1039 -17.144 -22.164 -18.379 1.00 0.00 H +ATOM 1432 HD3 ILE A1039 -15.534 -21.511 -18.664 1.00 0.00 H +ATOM 1433 N ILE A1040 -17.416 -23.862 -13.164 1.00 0.00 N +ATOM 1434 CA ILE A1040 -17.823 -23.470 -11.811 1.00 0.00 C +ATOM 1435 C ILE A1040 -17.417 -24.476 -10.713 1.00 0.00 C +ATOM 1436 O ILE A1040 -17.261 -24.050 -9.570 1.00 0.00 O +ATOM 1437 CB ILE A1040 -19.351 -23.194 -11.715 1.00 0.00 C +ATOM 1438 CG2 ILE A1040 -19.722 -21.965 -12.564 1.00 0.00 C +ATOM 1439 CG1 ILE A1040 -20.239 -24.413 -12.057 1.00 0.00 C +ATOM 1440 CD ILE A1040 -21.734 -24.195 -11.794 1.00 0.00 C +ATOM 1441 H ILE A1040 -18.145 -24.190 -13.782 1.00 0.00 H +ATOM 1442 HA ILE A1040 -17.314 -22.535 -11.569 1.00 0.00 H +ATOM 1443 HB ILE A1040 -19.569 -22.927 -10.680 1.00 0.00 H +ATOM 1444 HG21 ILE A1040 -20.764 -21.677 -12.427 1.00 0.00 H +ATOM 1445 HG22 ILE A1040 -19.111 -21.104 -12.295 1.00 0.00 H +ATOM 1446 HG23 ILE A1040 -19.568 -22.156 -13.625 1.00 0.00 H +ATOM 1447 HG13 ILE A1040 -19.926 -25.282 -11.482 1.00 0.00 H +ATOM 1448 HG12 ILE A1040 -20.100 -24.678 -13.103 1.00 0.00 H +ATOM 1449 HD1 ILE A1040 -22.253 -25.148 -11.690 1.00 0.00 H +ATOM 1450 HD2 ILE A1040 -21.900 -23.627 -10.879 1.00 0.00 H +ATOM 1451 HD3 ILE A1040 -22.203 -23.656 -12.618 1.00 0.00 H +ATOM 1452 N HIS A1041 -17.232 -25.762 -11.067 1.00 0.00 N +ATOM 1453 CA HIS A1041 -16.869 -26.831 -10.129 1.00 0.00 C +ATOM 1454 C HIS A1041 -15.355 -27.069 -10.019 1.00 0.00 C +ATOM 1455 O HIS A1041 -14.881 -27.314 -8.909 1.00 0.00 O +ATOM 1456 CB HIS A1041 -17.600 -28.138 -10.497 1.00 0.00 C +ATOM 1457 CG HIS A1041 -19.058 -28.149 -10.109 1.00 0.00 C +ATOM 1458 ND1 HIS A1041 -20.082 -27.912 -11.007 1.00 0.00 N +ATOM 1459 CE1 HIS A1041 -21.230 -27.992 -10.330 1.00 0.00 C +ATOM 1460 NE2 HIS A1041 -21.060 -28.281 -9.045 1.00 0.00 N +ATOM 1461 CD2 HIS A1041 -19.676 -28.397 -8.903 1.00 0.00 C +ATOM 1462 H HIS A1041 -17.371 -26.034 -12.029 1.00 0.00 H +ATOM 1463 HA HIS A1041 -17.201 -26.561 -9.127 1.00 0.00 H +ATOM 1464 HB3 HIS A1041 -17.135 -28.987 -9.992 1.00 0.00 H +ATOM 1465 HB2 HIS A1041 -17.511 -28.337 -11.566 1.00 0.00 H +ATOM 1466 HE1 HIS A1041 -22.199 -27.835 -10.781 1.00 0.00 H +ATOM 1467 HD2 HIS A1041 -19.235 -28.639 -7.947 1.00 0.00 H +ATOM 1468 HD1 HIS A1041 -19.980 -27.697 -11.993 1.00 0.00 H +ATOM 1469 N LYS A1042 -14.632 -27.013 -11.151 1.00 0.00 N +ATOM 1470 CA LYS A1042 -13.199 -27.324 -11.237 1.00 0.00 C +ATOM 1471 C LYS A1042 -12.323 -26.086 -11.496 1.00 0.00 C +ATOM 1472 O LYS A1042 -11.099 -26.215 -11.462 1.00 0.00 O +ATOM 1473 CB LYS A1042 -12.977 -28.397 -12.325 1.00 0.00 C +ATOM 1474 CG LYS A1042 -13.575 -29.766 -11.951 1.00 0.00 C +ATOM 1475 CD LYS A1042 -13.341 -30.858 -13.013 1.00 0.00 C +ATOM 1476 CE LYS A1042 -14.162 -30.698 -14.308 1.00 0.00 C +ATOM 1477 NZ LYS A1042 -15.603 -30.926 -14.091 1.00 0.00 N1+ +ATOM 1478 H LYS A1042 -15.090 -26.801 -12.028 1.00 0.00 H +ATOM 1479 HA LYS A1042 -12.849 -27.740 -10.290 1.00 0.00 H +ATOM 1480 HB3 LYS A1042 -11.907 -28.537 -12.486 1.00 0.00 H +ATOM 1481 HB2 LYS A1042 -13.375 -28.046 -13.277 1.00 0.00 H +ATOM 1482 HG3 LYS A1042 -14.640 -29.669 -11.743 1.00 0.00 H +ATOM 1483 HG2 LYS A1042 -13.124 -30.096 -11.014 1.00 0.00 H +ATOM 1484 HD3 LYS A1042 -13.536 -31.836 -12.570 1.00 0.00 H +ATOM 1485 HD2 LYS A1042 -12.282 -30.870 -13.274 1.00 0.00 H +ATOM 1486 HE3 LYS A1042 -13.818 -31.425 -15.045 1.00 0.00 H +ATOM 1487 HE2 LYS A1042 -14.012 -29.712 -14.747 1.00 0.00 H +ATOM 1488 HZ1 LYS A1042 -15.956 -30.245 -13.434 1.00 0.00 H +ATOM 1489 HZ2 LYS A1042 -16.096 -30.837 -14.968 1.00 0.00 H +ATOM 1490 HZ3 LYS A1042 -15.745 -31.855 -13.719 1.00 0.00 H +ATOM 1491 N GLY A1043 -12.945 -24.917 -11.723 1.00 0.00 N +ATOM 1492 CA GLY A1043 -12.268 -23.650 -12.000 1.00 0.00 C +ATOM 1493 C GLY A1043 -11.927 -23.533 -13.491 1.00 0.00 C +ATOM 1494 O GLY A1043 -12.043 -24.495 -14.252 1.00 0.00 O +ATOM 1495 H GLY A1043 -13.954 -24.893 -11.739 1.00 0.00 H +ATOM 1496 HA3 GLY A1043 -11.355 -23.560 -11.410 1.00 0.00 H +ATOM 1497 HA2 GLY A1043 -12.918 -22.827 -11.704 1.00 0.00 H +ATOM 1498 N PHE A1044 -11.479 -22.335 -13.895 1.00 0.00 N +ATOM 1499 CA PHE A1044 -10.900 -22.070 -15.213 1.00 0.00 C +ATOM 1500 C PHE A1044 -9.545 -22.774 -15.404 1.00 0.00 C +ATOM 1501 O PHE A1044 -8.768 -22.845 -14.451 1.00 0.00 O +ATOM 1502 CB PHE A1044 -10.750 -20.548 -15.403 1.00 0.00 C +ATOM 1503 CG PHE A1044 -12.014 -19.819 -15.812 1.00 0.00 C +ATOM 1504 CD1 PHE A1044 -12.544 -20.005 -17.104 1.00 0.00 C +ATOM 1505 CE1 PHE A1044 -13.695 -19.330 -17.481 1.00 0.00 C +ATOM 1506 CZ PHE A1044 -14.345 -18.494 -16.583 1.00 0.00 C +ATOM 1507 CE2 PHE A1044 -13.854 -18.332 -15.293 1.00 0.00 C +ATOM 1508 CD2 PHE A1044 -12.703 -18.998 -14.895 1.00 0.00 C +ATOM 1509 H PHE A1044 -11.420 -21.577 -13.232 1.00 0.00 H +ATOM 1510 HA PHE A1044 -11.583 -22.452 -15.973 1.00 0.00 H +ATOM 1511 HB3 PHE A1044 -10.000 -20.331 -16.163 1.00 0.00 H +ATOM 1512 HB2 PHE A1044 -10.375 -20.096 -14.487 1.00 0.00 H +ATOM 1513 HD1 PHE A1044 -12.048 -20.655 -17.810 1.00 0.00 H +ATOM 1514 HE1 PHE A1044 -14.081 -19.460 -18.478 1.00 0.00 H +ATOM 1515 HZ PHE A1044 -15.240 -17.976 -16.892 1.00 0.00 H +ATOM 1516 HE2 PHE A1044 -14.366 -17.684 -14.598 1.00 0.00 H +ATOM 1517 HD2 PHE A1044 -12.325 -18.865 -13.893 1.00 0.00 H +ATOM 1518 N ASP A1045 -9.286 -23.252 -16.633 1.00 0.00 N +ATOM 1519 CA ASP A1045 -8.043 -23.929 -17.022 1.00 0.00 C +ATOM 1520 C ASP A1045 -7.932 -24.019 -18.561 1.00 0.00 C +ATOM 1521 O ASP A1045 -8.723 -23.396 -19.271 1.00 0.00 O +ATOM 1522 CB ASP A1045 -7.799 -25.273 -16.266 1.00 0.00 C +ATOM 1523 CG ASP A1045 -8.955 -26.290 -16.247 1.00 0.00 C +ATOM 1524 OD1 ASP A1045 -9.572 -26.513 -17.313 1.00 0.00 O +ATOM 1525 OD2 ASP A1045 -9.116 -26.935 -15.187 1.00 0.00 O1- +ATOM 1526 H ASP A1045 -9.981 -23.171 -17.363 1.00 0.00 H +ATOM 1527 HA ASP A1045 -7.232 -23.259 -16.734 1.00 0.00 H +ATOM 1528 HB3 ASP A1045 -7.540 -25.033 -15.234 1.00 0.00 H +ATOM 1529 HB2 ASP A1045 -6.916 -25.783 -16.645 1.00 0.00 H +ATOM 1530 N GLU A1046 -6.929 -24.772 -19.049 1.00 0.00 N +ATOM 1531 CA GLU A1046 -6.589 -24.940 -20.467 1.00 0.00 C +ATOM 1532 C GLU A1046 -7.676 -25.609 -21.328 1.00 0.00 C +ATOM 1533 O GLU A1046 -7.688 -25.379 -22.537 1.00 0.00 O +ATOM 1534 CB GLU A1046 -5.237 -25.683 -20.601 1.00 0.00 C +ATOM 1535 CG GLU A1046 -5.219 -27.209 -20.300 1.00 0.00 C +ATOM 1536 CD GLU A1046 -5.317 -27.621 -18.821 1.00 0.00 C +ATOM 1537 OE1 GLU A1046 -4.834 -26.856 -17.956 1.00 0.00 O +ATOM 1538 OE2 GLU A1046 -5.861 -28.720 -18.578 1.00 0.00 O1- +ATOM 1539 H GLU A1046 -6.325 -25.266 -18.404 1.00 0.00 H +ATOM 1540 HA GLU A1046 -6.451 -23.934 -20.869 1.00 0.00 H +ATOM 1541 HB3 GLU A1046 -4.487 -25.171 -19.996 1.00 0.00 H +ATOM 1542 HB2 GLU A1046 -4.892 -25.551 -21.627 1.00 0.00 H +ATOM 1543 HG3 GLU A1046 -4.275 -27.614 -20.666 1.00 0.00 H +ATOM 1544 HG2 GLU A1046 -5.987 -27.723 -20.879 1.00 0.00 H +ATOM 1545 N ARG A1047 -8.567 -26.406 -20.712 1.00 0.00 N +ATOM 1546 CA ARG A1047 -9.690 -27.063 -21.393 1.00 0.00 C +ATOM 1547 C ARG A1047 -10.830 -26.091 -21.753 1.00 0.00 C +ATOM 1548 O ARG A1047 -11.661 -26.429 -22.595 1.00 0.00 O +ATOM 1549 CB ARG A1047 -10.222 -28.232 -20.540 1.00 0.00 C +ATOM 1550 CG ARG A1047 -9.122 -29.204 -20.068 1.00 0.00 C +ATOM 1551 CD ARG A1047 -9.646 -30.499 -19.418 1.00 0.00 C +ATOM 1552 NE ARG A1047 -10.342 -30.264 -18.140 1.00 0.00 N +ATOM 1553 CZ ARG A1047 -9.789 -30.017 -16.937 1.00 0.00 C +ATOM 1554 NH1 ARG A1047 -8.460 -29.970 -16.749 1.00 0.00 N +ATOM 1555 NH2 ARG A1047 -10.599 -29.804 -15.893 1.00 0.00 N1+ +ATOM 1556 H ARG A1047 -8.507 -26.544 -19.712 1.00 0.00 H +ATOM 1557 HA ARG A1047 -9.312 -27.481 -22.328 1.00 0.00 H +ATOM 1558 HB3 ARG A1047 -10.966 -28.783 -21.117 1.00 0.00 H +ATOM 1559 HB2 ARG A1047 -10.747 -27.837 -19.668 1.00 0.00 H +ATOM 1560 HG3 ARG A1047 -8.542 -28.664 -19.320 1.00 0.00 H +ATOM 1561 HG2 ARG A1047 -8.415 -29.445 -20.862 1.00 0.00 H +ATOM 1562 HD3 ARG A1047 -8.871 -31.262 -19.346 1.00 0.00 H +ATOM 1563 HD2 ARG A1047 -10.413 -30.918 -20.070 1.00 0.00 H +ATOM 1564 HE ARG A1047 -11.348 -30.229 -18.208 1.00 0.00 H +ATOM 1565 HH12 ARG A1047 -8.080 -29.716 -15.849 1.00 0.00 H +ATOM 1566 HH11 ARG A1047 -7.830 -30.054 -17.536 1.00 0.00 H +ATOM 1567 HH22 ARG A1047 -10.205 -29.512 -15.010 1.00 0.00 H +ATOM 1568 HH21 ARG A1047 -11.599 -29.806 -16.013 1.00 0.00 H +ATOM 1569 N HIS A1048 -10.837 -24.912 -21.110 1.00 0.00 N +ATOM 1570 CA HIS A1048 -11.803 -23.831 -21.305 1.00 0.00 C +ATOM 1571 C HIS A1048 -11.226 -22.682 -22.156 1.00 0.00 C +ATOM 1572 O HIS A1048 -11.930 -21.695 -22.373 1.00 0.00 O +ATOM 1573 CB HIS A1048 -12.289 -23.348 -19.921 1.00 0.00 C +ATOM 1574 CG HIS A1048 -12.686 -24.468 -18.987 1.00 0.00 C +ATOM 1575 ND1 HIS A1048 -12.241 -24.547 -17.664 1.00 0.00 N +ATOM 1576 CE1 HIS A1048 -12.771 -25.669 -17.193 1.00 0.00 C +ATOM 1577 NE2 HIS A1048 -13.515 -26.313 -18.090 1.00 0.00 N +ATOM 1578 CD2 HIS A1048 -13.479 -25.566 -19.252 1.00 0.00 C +ATOM 1579 H HIS A1048 -10.112 -24.726 -20.430 1.00 0.00 H +ATOM 1580 HA HIS A1048 -12.670 -24.217 -21.843 1.00 0.00 H +ATOM 1581 HB3 HIS A1048 -13.145 -22.680 -20.034 1.00 0.00 H +ATOM 1582 HB2 HIS A1048 -11.507 -22.762 -19.435 1.00 0.00 H +ATOM 1583 HE1 HIS A1048 -12.604 -26.035 -16.191 1.00 0.00 H +ATOM 1584 HE2 HIS A1048 -13.997 -27.190 -17.951 1.00 0.00 H +ATOM 1585 HD2 HIS A1048 -13.980 -25.874 -20.156 1.00 0.00 H +ATOM 1586 N ALA A1049 -9.979 -22.835 -22.639 1.00 0.00 N +ATOM 1587 CA ALA A1049 -9.326 -21.916 -23.566 1.00 0.00 C +ATOM 1588 C ALA A1049 -9.806 -22.154 -25.007 1.00 0.00 C +ATOM 1589 O ALA A1049 -9.827 -23.297 -25.464 1.00 0.00 O +ATOM 1590 CB ALA A1049 -7.802 -22.089 -23.461 1.00 0.00 C +ATOM 1591 H ALA A1049 -9.470 -23.681 -22.425 1.00 0.00 H +ATOM 1592 HA ALA A1049 -9.575 -20.899 -23.266 1.00 0.00 H +ATOM 1593 HB1 ALA A1049 -7.278 -21.385 -24.108 1.00 0.00 H +ATOM 1594 HB2 ALA A1049 -7.456 -21.915 -22.442 1.00 0.00 H +ATOM 1595 HB3 ALA A1049 -7.486 -23.089 -23.755 1.00 0.00 H +ATOM 1596 N TYR A1050 -10.151 -21.055 -25.698 1.00 0.00 N +ATOM 1597 CA TYR A1050 -10.504 -21.024 -27.117 1.00 0.00 C +ATOM 1598 C TYR A1050 -9.210 -20.995 -27.948 1.00 0.00 C +ATOM 1599 O TYR A1050 -8.614 -19.933 -28.130 1.00 0.00 O +ATOM 1600 CB TYR A1050 -11.446 -19.822 -27.359 1.00 0.00 C +ATOM 1601 CG TYR A1050 -11.856 -19.465 -28.784 1.00 0.00 C +ATOM 1602 CD1 TYR A1050 -11.916 -20.433 -29.812 1.00 0.00 C +ATOM 1603 CE1 TYR A1050 -12.323 -20.067 -31.110 1.00 0.00 C +ATOM 1604 CZ TYR A1050 -12.692 -18.737 -31.385 1.00 0.00 C +ATOM 1605 OH TYR A1050 -13.094 -18.381 -32.639 1.00 0.00 O +ATOM 1606 CE2 TYR A1050 -12.644 -17.770 -30.364 1.00 0.00 C +ATOM 1607 CD2 TYR A1050 -12.223 -18.133 -29.071 1.00 0.00 C +ATOM 1608 H TYR A1050 -10.062 -20.154 -25.250 1.00 0.00 H +ATOM 1609 HA TYR A1050 -11.061 -21.932 -27.358 1.00 0.00 H +ATOM 1610 HB3 TYR A1050 -10.977 -18.938 -26.935 1.00 0.00 H +ATOM 1611 HB2 TYR A1050 -12.363 -19.970 -26.786 1.00 0.00 H +ATOM 1612 HD1 TYR A1050 -11.653 -21.462 -29.616 1.00 0.00 H +ATOM 1613 HE1 TYR A1050 -12.357 -20.813 -31.890 1.00 0.00 H +ATOM 1614 HH TYR A1050 -13.037 -19.100 -33.272 1.00 0.00 H +ATOM 1615 HE2 TYR A1050 -12.925 -16.747 -30.570 1.00 0.00 H +ATOM 1616 HD2 TYR A1050 -12.192 -17.382 -28.295 1.00 0.00 H +ATOM 1617 N ILE A1051 -8.794 -22.195 -28.384 1.00 0.00 N +ATOM 1618 CA ILE A1051 -7.522 -22.475 -29.053 1.00 0.00 C +ATOM 1619 C ILE A1051 -7.397 -21.806 -30.440 1.00 0.00 C +ATOM 1620 O ILE A1051 -6.313 -21.331 -30.780 1.00 0.00 O +ATOM 1621 CB ILE A1051 -7.304 -24.013 -29.208 1.00 0.00 C +ATOM 1622 CG2 ILE A1051 -5.962 -24.400 -29.870 1.00 0.00 C +ATOM 1623 CG1 ILE A1051 -7.483 -24.782 -27.873 1.00 0.00 C +ATOM 1624 CD ILE A1051 -6.585 -24.318 -26.715 1.00 0.00 C +ATOM 1625 H ILE A1051 -9.347 -23.008 -28.155 1.00 0.00 H +ATOM 1626 HA ILE A1051 -6.727 -22.077 -28.427 1.00 0.00 H +ATOM 1627 HB ILE A1051 -8.087 -24.388 -29.869 1.00 0.00 H +ATOM 1628 HG21 ILE A1051 -5.839 -25.482 -29.900 1.00 0.00 H +ATOM 1629 HG22 ILE A1051 -5.893 -24.053 -30.901 1.00 0.00 H +ATOM 1630 HG23 ILE A1051 -5.113 -23.987 -29.325 1.00 0.00 H +ATOM 1631 HG13 ILE A1051 -7.320 -25.847 -28.043 1.00 0.00 H +ATOM 1632 HG12 ILE A1051 -8.521 -24.710 -27.548 1.00 0.00 H +ATOM 1633 HD1 ILE A1051 -6.693 -24.982 -25.857 1.00 0.00 H +ATOM 1634 HD2 ILE A1051 -5.533 -24.316 -26.997 1.00 0.00 H +ATOM 1635 HD3 ILE A1051 -6.852 -23.316 -26.379 1.00 0.00 H +ATOM 1636 N GLY A1052 -8.513 -21.754 -31.186 1.00 0.00 N +ATOM 1637 CA GLY A1052 -8.598 -21.190 -32.534 1.00 0.00 C +ATOM 1638 C GLY A1052 -8.924 -19.687 -32.534 1.00 0.00 C +ATOM 1639 O GLY A1052 -9.312 -19.169 -33.581 1.00 0.00 O +ATOM 1640 H GLY A1052 -9.364 -22.146 -30.809 1.00 0.00 H +ATOM 1641 HA3 GLY A1052 -9.382 -21.719 -33.077 1.00 0.00 H +ATOM 1642 HA2 GLY A1052 -7.669 -21.356 -33.083 1.00 0.00 H +ATOM 1643 N GLY A1053 -8.806 -18.994 -31.387 1.00 0.00 N +ATOM 1644 CA GLY A1053 -9.125 -17.575 -31.237 1.00 0.00 C +ATOM 1645 C GLY A1053 -8.076 -16.663 -31.896 1.00 0.00 C +ATOM 1646 O GLY A1053 -6.959 -17.085 -32.203 1.00 0.00 O +ATOM 1647 H GLY A1053 -8.478 -19.473 -30.559 1.00 0.00 H +ATOM 1648 HA3 GLY A1053 -9.195 -17.354 -30.174 1.00 0.00 H +ATOM 1649 HA2 GLY A1053 -10.106 -17.371 -31.669 1.00 0.00 H +ATOM 1650 N MET A1054 -8.464 -15.390 -32.089 1.00 0.00 N +ATOM 1651 CA MET A1054 -7.706 -14.332 -32.772 1.00 0.00 C +ATOM 1652 C MET A1054 -6.336 -13.998 -32.155 1.00 0.00 C +ATOM 1653 O MET A1054 -5.428 -13.619 -32.894 1.00 0.00 O +ATOM 1654 CB MET A1054 -8.555 -13.044 -32.815 1.00 0.00 C +ATOM 1655 CG MET A1054 -9.862 -13.164 -33.615 1.00 0.00 C +ATOM 1656 SD MET A1054 -10.938 -11.703 -33.532 1.00 0.00 S +ATOM 1657 CE MET A1054 -9.892 -10.463 -34.338 1.00 0.00 C +ATOM 1658 H MET A1054 -9.387 -15.121 -31.780 1.00 0.00 H +ATOM 1659 HA MET A1054 -7.527 -14.666 -33.796 1.00 0.00 H +ATOM 1660 HB3 MET A1054 -7.957 -12.242 -33.251 1.00 0.00 H +ATOM 1661 HB2 MET A1054 -8.786 -12.720 -31.799 1.00 0.00 H +ATOM 1662 HG3 MET A1054 -10.447 -14.010 -33.255 1.00 0.00 H +ATOM 1663 HG2 MET A1054 -9.638 -13.370 -34.662 1.00 0.00 H +ATOM 1664 HE1 MET A1054 -10.452 -9.540 -34.485 1.00 0.00 H +ATOM 1665 HE2 MET A1054 -9.021 -10.235 -33.724 1.00 0.00 H +ATOM 1666 HE3 MET A1054 -9.554 -10.818 -35.312 1.00 0.00 H +ATOM 1667 N PHE A1055 -6.224 -14.127 -30.824 1.00 0.00 N +ATOM 1668 CA PHE A1055 -5.045 -13.768 -30.034 1.00 0.00 C +ATOM 1669 C PHE A1055 -4.381 -15.030 -29.446 1.00 0.00 C +ATOM 1670 O PHE A1055 -3.755 -14.952 -28.388 1.00 0.00 O +ATOM 1671 CB PHE A1055 -5.466 -12.753 -28.944 1.00 0.00 C +ATOM 1672 CG PHE A1055 -6.273 -11.571 -29.467 1.00 0.00 C +ATOM 1673 CD1 PHE A1055 -5.689 -10.654 -30.366 1.00 0.00 C +ATOM 1674 CE1 PHE A1055 -6.461 -9.645 -30.927 1.00 0.00 C +ATOM 1675 CZ PHE A1055 -7.806 -9.525 -30.600 1.00 0.00 C +ATOM 1676 CE2 PHE A1055 -8.397 -10.425 -29.723 1.00 0.00 C +ATOM 1677 CD2 PHE A1055 -7.647 -11.453 -29.166 1.00 0.00 C +ATOM 1678 H PHE A1055 -7.017 -14.465 -30.294 1.00 0.00 H +ATOM 1679 HA PHE A1055 -4.297 -13.290 -30.668 1.00 0.00 H +ATOM 1680 HB3 PHE A1055 -4.571 -12.358 -28.462 1.00 0.00 H +ATOM 1681 HB2 PHE A1055 -6.034 -13.252 -28.159 1.00 0.00 H +ATOM 1682 HD1 PHE A1055 -4.649 -10.749 -30.640 1.00 0.00 H +ATOM 1683 HE1 PHE A1055 -6.015 -8.957 -31.629 1.00 0.00 H +ATOM 1684 HZ PHE A1055 -8.398 -8.735 -31.039 1.00 0.00 H +ATOM 1685 HE2 PHE A1055 -9.447 -10.335 -29.485 1.00 0.00 H +ATOM 1686 HD2 PHE A1055 -8.126 -12.163 -28.511 1.00 0.00 H +ATOM 1687 N GLY A1056 -4.522 -16.170 -30.146 1.00 0.00 N +ATOM 1688 CA GLY A1056 -3.960 -17.462 -29.760 1.00 0.00 C +ATOM 1689 C GLY A1056 -4.829 -18.163 -28.707 1.00 0.00 C +ATOM 1690 O GLY A1056 -5.959 -17.756 -28.429 1.00 0.00 O +ATOM 1691 H GLY A1056 -5.066 -16.152 -30.998 1.00 0.00 H +ATOM 1692 HA3 GLY A1056 -2.941 -17.339 -29.387 1.00 0.00 H +ATOM 1693 HA2 GLY A1056 -3.904 -18.093 -30.648 1.00 0.00 H +ATOM 1694 N ALA A1057 -4.276 -19.252 -28.149 1.00 0.00 N +ATOM 1695 CA ALA A1057 -4.911 -20.100 -27.144 1.00 0.00 C +ATOM 1696 C ALA A1057 -4.876 -19.458 -25.750 1.00 0.00 C +ATOM 1697 O ALA A1057 -3.869 -19.555 -25.054 1.00 0.00 O +ATOM 1698 CB ALA A1057 -4.223 -21.475 -27.150 1.00 0.00 C +ATOM 1699 H ALA A1057 -3.348 -19.531 -28.430 1.00 0.00 H +ATOM 1700 HA ALA A1057 -5.956 -20.244 -27.421 1.00 0.00 H +ATOM 1701 HB1 ALA A1057 -4.630 -22.122 -26.373 1.00 0.00 H +ATOM 1702 HB2 ALA A1057 -4.362 -21.978 -28.107 1.00 0.00 H +ATOM 1703 HB3 ALA A1057 -3.150 -21.394 -26.980 1.00 0.00 H +ATOM 1704 N GLY A1058 -5.992 -18.831 -25.370 1.00 0.00 N +ATOM 1705 CA GLY A1058 -6.220 -18.305 -24.030 1.00 0.00 C +ATOM 1706 C GLY A1058 -7.717 -18.422 -23.733 1.00 0.00 C +ATOM 1707 O GLY A1058 -8.493 -18.874 -24.576 1.00 0.00 O +ATOM 1708 H GLY A1058 -6.777 -18.789 -26.006 1.00 0.00 H +ATOM 1709 HA3 GLY A1058 -5.893 -17.269 -23.977 1.00 0.00 H +ATOM 1710 HA2 GLY A1058 -5.663 -18.868 -23.280 1.00 0.00 H +ATOM 1711 N ILE A1059 -8.124 -18.014 -22.523 1.00 0.00 N +ATOM 1712 CA ILE A1059 -9.520 -18.024 -22.082 1.00 0.00 C +ATOM 1713 C ILE A1059 -10.101 -16.618 -22.327 1.00 0.00 C +ATOM 1714 O ILE A1059 -9.586 -15.644 -21.776 1.00 0.00 O +ATOM 1715 CB ILE A1059 -9.655 -18.393 -20.577 1.00 0.00 C +ATOM 1716 CG2 ILE A1059 -11.128 -18.447 -20.112 1.00 0.00 C +ATOM 1717 CG1 ILE A1059 -8.952 -19.737 -20.256 1.00 0.00 C +ATOM 1718 CD ILE A1059 -8.857 -20.060 -18.760 1.00 0.00 C +ATOM 1719 H ILE A1059 -7.451 -17.627 -21.874 1.00 0.00 H +ATOM 1720 HA ILE A1059 -10.100 -18.750 -22.655 1.00 0.00 H +ATOM 1721 HB ILE A1059 -9.156 -17.619 -19.994 1.00 0.00 H +ATOM 1722 HG21 ILE A1059 -11.188 -18.589 -19.035 1.00 0.00 H +ATOM 1723 HG22 ILE A1059 -11.678 -17.534 -20.333 1.00 0.00 H +ATOM 1724 HG23 ILE A1059 -11.663 -19.270 -20.588 1.00 0.00 H +ATOM 1725 HG13 ILE A1059 -7.938 -19.747 -20.655 1.00 0.00 H +ATOM 1726 HG12 ILE A1059 -9.474 -20.549 -20.762 1.00 0.00 H +ATOM 1727 HD1 ILE A1059 -7.934 -20.596 -18.536 1.00 0.00 H +ATOM 1728 HD2 ILE A1059 -8.872 -19.160 -18.144 1.00 0.00 H +ATOM 1729 HD3 ILE A1059 -9.685 -20.698 -18.453 1.00 0.00 H +ATOM 1730 N TYR A1060 -11.130 -16.551 -23.187 1.00 0.00 N +ATOM 1731 CA TYR A1060 -11.696 -15.308 -23.716 1.00 0.00 C +ATOM 1732 C TYR A1060 -12.816 -14.772 -22.817 1.00 0.00 C +ATOM 1733 O TYR A1060 -13.633 -15.541 -22.312 1.00 0.00 O +ATOM 1734 CB TYR A1060 -12.199 -15.528 -25.163 1.00 0.00 C +ATOM 1735 CG TYR A1060 -11.093 -15.562 -26.207 1.00 0.00 C +ATOM 1736 CD1 TYR A1060 -10.112 -16.571 -26.156 1.00 0.00 C +ATOM 1737 CE1 TYR A1060 -9.028 -16.569 -27.048 1.00 0.00 C +ATOM 1738 CZ TYR A1060 -8.928 -15.556 -28.016 1.00 0.00 C +ATOM 1739 OH TYR A1060 -7.843 -15.523 -28.835 1.00 0.00 O +ATOM 1740 CE2 TYR A1060 -9.934 -14.576 -28.121 1.00 0.00 C +ATOM 1741 CD2 TYR A1060 -11.013 -14.574 -27.212 1.00 0.00 C +ATOM 1742 H TYR A1060 -11.505 -17.403 -23.576 1.00 0.00 H +ATOM 1743 HA TYR A1060 -10.900 -14.562 -23.755 1.00 0.00 H +ATOM 1744 HB3 TYR A1060 -12.873 -14.715 -25.439 1.00 0.00 H +ATOM 1745 HB2 TYR A1060 -12.795 -16.440 -25.232 1.00 0.00 H +ATOM 1746 HD1 TYR A1060 -10.184 -17.348 -25.416 1.00 0.00 H +ATOM 1747 HE1 TYR A1060 -8.271 -17.336 -26.975 1.00 0.00 H +ATOM 1748 HH TYR A1060 -7.230 -16.249 -28.669 1.00 0.00 H +ATOM 1749 HE2 TYR A1060 -9.864 -13.804 -28.873 1.00 0.00 H +ATOM 1750 HD2 TYR A1060 -11.759 -13.795 -27.275 1.00 0.00 H +ATOM 1751 N PHE A1061 -12.822 -13.443 -22.669 1.00 0.00 N +ATOM 1752 CA PHE A1061 -13.779 -12.658 -21.899 1.00 0.00 C +ATOM 1753 C PHE A1061 -14.188 -11.419 -22.711 1.00 0.00 C +ATOM 1754 O PHE A1061 -13.473 -11.026 -23.635 1.00 0.00 O +ATOM 1755 CB PHE A1061 -13.134 -12.239 -20.560 1.00 0.00 C +ATOM 1756 CG PHE A1061 -12.864 -13.371 -19.588 1.00 0.00 C +ATOM 1757 CD1 PHE A1061 -11.637 -14.065 -19.626 1.00 0.00 C +ATOM 1758 CE1 PHE A1061 -11.450 -15.182 -18.824 1.00 0.00 C +ATOM 1759 CZ PHE A1061 -12.463 -15.628 -17.990 1.00 0.00 C +ATOM 1760 CE2 PHE A1061 -13.681 -14.969 -17.962 1.00 0.00 C +ATOM 1761 CD2 PHE A1061 -13.900 -13.855 -18.762 1.00 0.00 C +ATOM 1762 H PHE A1061 -12.103 -12.899 -23.131 1.00 0.00 H +ATOM 1763 HA PHE A1061 -14.678 -13.245 -21.708 1.00 0.00 H +ATOM 1764 HB3 PHE A1061 -13.786 -11.533 -20.054 1.00 0.00 H +ATOM 1765 HB2 PHE A1061 -12.199 -11.706 -20.744 1.00 0.00 H +ATOM 1766 HD1 PHE A1061 -10.849 -13.744 -20.292 1.00 0.00 H +ATOM 1767 HE1 PHE A1061 -10.525 -15.731 -18.867 1.00 0.00 H +ATOM 1768 HZ PHE A1061 -12.307 -16.504 -17.377 1.00 0.00 H +ATOM 1769 HE2 PHE A1061 -14.469 -15.342 -17.331 1.00 0.00 H +ATOM 1770 HD2 PHE A1061 -14.863 -13.365 -18.750 1.00 0.00 H +ATOM 1771 N ALA A1062 -15.323 -10.808 -22.340 1.00 0.00 N +ATOM 1772 CA ALA A1062 -15.824 -9.597 -22.985 1.00 0.00 C +ATOM 1773 C ALA A1062 -16.691 -8.779 -22.028 1.00 0.00 C +ATOM 1774 O ALA A1062 -17.423 -9.349 -21.219 1.00 0.00 O +ATOM 1775 CB ALA A1062 -16.606 -9.965 -24.261 1.00 0.00 C +ATOM 1776 H ALA A1062 -15.880 -11.177 -21.580 1.00 0.00 H +ATOM 1777 HA ALA A1062 -14.978 -8.967 -23.258 1.00 0.00 H +ATOM 1778 HB1 ALA A1062 -17.018 -9.079 -24.745 1.00 0.00 H +ATOM 1779 HB2 ALA A1062 -15.963 -10.459 -24.990 1.00 0.00 H +ATOM 1780 HB3 ALA A1062 -17.436 -10.639 -24.042 1.00 0.00 H +ATOM 1781 N GLU A1063 -16.629 -7.447 -22.190 1.00 0.00 N +ATOM 1782 CA GLU A1063 -17.541 -6.489 -21.559 1.00 0.00 C +ATOM 1783 C GLU A1063 -18.977 -6.594 -22.108 1.00 0.00 C +ATOM 1784 O GLU A1063 -19.916 -6.351 -21.353 1.00 0.00 O +ATOM 1785 CB GLU A1063 -16.978 -5.063 -21.722 1.00 0.00 C +ATOM 1786 CG GLU A1063 -15.723 -4.811 -20.857 1.00 0.00 C +ATOM 1787 CD GLU A1063 -15.002 -3.468 -21.075 1.00 0.00 C +ATOM 1788 OE1 GLU A1063 -15.417 -2.680 -21.954 1.00 0.00 O +ATOM 1789 OE2 GLU A1063 -14.005 -3.250 -20.350 1.00 0.00 O1- +ATOM 1790 H GLU A1063 -15.975 -7.055 -22.854 1.00 0.00 H +ATOM 1791 HA GLU A1063 -17.592 -6.717 -20.493 1.00 0.00 H +ATOM 1792 HB3 GLU A1063 -17.742 -4.321 -21.483 1.00 0.00 H +ATOM 1793 HB2 GLU A1063 -16.722 -4.917 -22.772 1.00 0.00 H +ATOM 1794 HG3 GLU A1063 -15.007 -5.611 -21.035 1.00 0.00 H +ATOM 1795 HG2 GLU A1063 -16.001 -4.882 -19.804 1.00 0.00 H +ATOM 1796 N ASN A1064 -19.121 -7.000 -23.384 1.00 0.00 N +ATOM 1797 CA ASN A1064 -20.400 -7.360 -23.995 1.00 0.00 C +ATOM 1798 C ASN A1064 -20.835 -8.758 -23.539 1.00 0.00 C +ATOM 1799 O ASN A1064 -20.138 -9.738 -23.809 1.00 0.00 O +ATOM 1800 CB ASN A1064 -20.295 -7.318 -25.536 1.00 0.00 C +ATOM 1801 CG ASN A1064 -20.143 -5.914 -26.119 1.00 0.00 C +ATOM 1802 OD1 ASN A1064 -19.164 -5.634 -26.804 1.00 0.00 O +ATOM 1803 ND2 ASN A1064 -21.126 -5.040 -25.893 1.00 0.00 N +ATOM 1804 H ASN A1064 -18.296 -7.181 -23.937 1.00 0.00 H +ATOM 1805 HA ASN A1064 -21.130 -6.621 -23.674 1.00 0.00 H +ATOM 1806 HB3 ASN A1064 -21.192 -7.749 -25.984 1.00 0.00 H +ATOM 1807 HB2 ASN A1064 -19.458 -7.930 -25.872 1.00 0.00 H +ATOM 1808 HD22 ASN A1064 -21.066 -4.101 -26.259 1.00 0.00 H +ATOM 1809 HD21 ASN A1064 -21.934 -5.302 -25.342 1.00 0.00 H +ATOM 1810 N SER A1065 -22.024 -8.816 -22.923 1.00 0.00 N +ATOM 1811 CA SER A1065 -22.749 -10.050 -22.623 1.00 0.00 C +ATOM 1812 C SER A1065 -23.209 -10.787 -23.896 1.00 0.00 C +ATOM 1813 O SER A1065 -23.139 -12.013 -23.943 1.00 0.00 O +ATOM 1814 CB SER A1065 -23.932 -9.703 -21.702 1.00 0.00 C +ATOM 1815 OG SER A1065 -24.918 -8.953 -22.387 1.00 0.00 O +ATOM 1816 H SER A1065 -22.516 -7.959 -22.704 1.00 0.00 H +ATOM 1817 HA SER A1065 -22.073 -10.711 -22.077 1.00 0.00 H +ATOM 1818 HB3 SER A1065 -23.600 -9.148 -20.824 1.00 0.00 H +ATOM 1819 HB2 SER A1065 -24.390 -10.622 -21.341 1.00 0.00 H +ATOM 1820 HG SER A1065 -25.474 -8.508 -21.735 1.00 0.00 H +ATOM 1821 N SER A1066 -23.648 -10.014 -24.905 1.00 0.00 N +ATOM 1822 CA SER A1066 -24.113 -10.492 -26.206 1.00 0.00 C +ATOM 1823 C SER A1066 -23.013 -11.126 -27.076 1.00 0.00 C +ATOM 1824 O SER A1066 -23.344 -11.979 -27.898 1.00 0.00 O +ATOM 1825 CB SER A1066 -24.850 -9.351 -26.931 1.00 0.00 C +ATOM 1826 OG SER A1066 -23.985 -8.275 -27.240 1.00 0.00 O +ATOM 1827 H SER A1066 -23.688 -9.016 -24.759 1.00 0.00 H +ATOM 1828 HA SER A1066 -24.852 -11.268 -26.010 1.00 0.00 H +ATOM 1829 HB3 SER A1066 -25.686 -9.000 -26.328 1.00 0.00 H +ATOM 1830 HB2 SER A1066 -25.284 -9.715 -27.863 1.00 0.00 H +ATOM 1831 HG SER A1066 -23.801 -7.783 -26.435 1.00 0.00 H +ATOM 1832 N LYS A1067 -21.742 -10.730 -26.869 1.00 0.00 N +ATOM 1833 CA LYS A1067 -20.577 -11.350 -27.503 1.00 0.00 C +ATOM 1834 C LYS A1067 -20.297 -12.744 -26.921 1.00 0.00 C +ATOM 1835 O LYS A1067 -20.072 -13.677 -27.687 1.00 0.00 O +ATOM 1836 CB LYS A1067 -19.350 -10.413 -27.390 1.00 0.00 C +ATOM 1837 CG LYS A1067 -18.024 -10.961 -27.963 1.00 0.00 C +ATOM 1838 CD LYS A1067 -18.104 -11.381 -29.441 1.00 0.00 C +ATOM 1839 CE LYS A1067 -16.789 -11.982 -29.963 1.00 0.00 C +ATOM 1840 NZ LYS A1067 -16.940 -12.510 -31.329 1.00 0.00 N1+ +ATOM 1841 H LYS A1067 -21.549 -10.025 -26.172 1.00 0.00 H +ATOM 1842 HA LYS A1067 -20.816 -11.476 -28.560 1.00 0.00 H +ATOM 1843 HB3 LYS A1067 -19.181 -10.178 -26.340 1.00 0.00 H +ATOM 1844 HB2 LYS A1067 -19.576 -9.464 -27.877 1.00 0.00 H +ATOM 1845 HG3 LYS A1067 -17.683 -11.803 -27.360 1.00 0.00 H +ATOM 1846 HG2 LYS A1067 -17.256 -10.196 -27.849 1.00 0.00 H +ATOM 1847 HD3 LYS A1067 -18.384 -10.517 -30.044 1.00 0.00 H +ATOM 1848 HD2 LYS A1067 -18.899 -12.114 -29.568 1.00 0.00 H +ATOM 1849 HE3 LYS A1067 -16.459 -12.793 -29.314 1.00 0.00 H +ATOM 1850 HE2 LYS A1067 -15.997 -11.237 -29.963 1.00 0.00 H +ATOM 1851 HZ1 LYS A1067 -17.182 -11.758 -31.958 1.00 0.00 H +ATOM 1852 HZ2 LYS A1067 -16.070 -12.932 -31.624 1.00 0.00 H +ATOM 1853 HZ3 LYS A1067 -17.673 -13.207 -31.342 1.00 0.00 H +ATOM 1854 N SER A1068 -20.346 -12.857 -25.584 1.00 0.00 N +ATOM 1855 CA SER A1068 -20.158 -14.106 -24.846 1.00 0.00 C +ATOM 1856 C SER A1068 -21.294 -15.124 -25.066 1.00 0.00 C +ATOM 1857 O SER A1068 -21.027 -16.324 -25.072 1.00 0.00 O +ATOM 1858 CB SER A1068 -19.964 -13.773 -23.355 1.00 0.00 C +ATOM 1859 OG SER A1068 -18.645 -13.309 -23.150 1.00 0.00 O +ATOM 1860 H SER A1068 -20.523 -12.036 -25.022 1.00 0.00 H +ATOM 1861 HA SER A1068 -19.247 -14.584 -25.213 1.00 0.00 H +ATOM 1862 HB3 SER A1068 -20.106 -14.655 -22.733 1.00 0.00 H +ATOM 1863 HB2 SER A1068 -20.679 -13.025 -23.012 1.00 0.00 H +ATOM 1864 HG SER A1068 -18.520 -13.109 -22.218 1.00 0.00 H +ATOM 1865 N ASN A1069 -22.525 -14.626 -25.290 1.00 0.00 N +ATOM 1866 CA ASN A1069 -23.740 -15.390 -25.603 1.00 0.00 C +ATOM 1867 C ASN A1069 -23.624 -16.225 -26.904 1.00 0.00 C +ATOM 1868 O ASN A1069 -24.283 -17.261 -27.000 1.00 0.00 O +ATOM 1869 CB ASN A1069 -24.919 -14.383 -25.584 1.00 0.00 C +ATOM 1870 CG ASN A1069 -26.254 -14.894 -26.136 1.00 0.00 C +ATOM 1871 OD1 ASN A1069 -26.862 -15.810 -25.589 1.00 0.00 O +ATOM 1872 ND2 ASN A1069 -26.714 -14.292 -27.229 1.00 0.00 N +ATOM 1873 H ASN A1069 -22.649 -13.624 -25.240 1.00 0.00 H +ATOM 1874 HA ASN A1069 -23.869 -16.054 -24.749 1.00 0.00 H +ATOM 1875 HB3 ASN A1069 -24.638 -13.511 -26.170 1.00 0.00 H +ATOM 1876 HB2 ASN A1069 -25.082 -14.020 -24.568 1.00 0.00 H +ATOM 1877 HD22 ASN A1069 -27.579 -14.595 -27.658 1.00 0.00 H +ATOM 1878 HD21 ASN A1069 -26.193 -13.539 -27.655 1.00 0.00 H +ATOM 1879 N GLN A1070 -22.761 -15.801 -27.848 1.00 0.00 N +ATOM 1880 CA GLN A1070 -22.430 -16.525 -29.082 1.00 0.00 C +ATOM 1881 C GLN A1070 -21.707 -17.870 -28.856 1.00 0.00 C +ATOM 1882 O GLN A1070 -21.734 -18.708 -29.755 1.00 0.00 O +ATOM 1883 CB GLN A1070 -21.555 -15.633 -29.991 1.00 0.00 C +ATOM 1884 CG GLN A1070 -22.224 -14.314 -30.423 1.00 0.00 C +ATOM 1885 CD GLN A1070 -21.395 -13.534 -31.446 1.00 0.00 C +ATOM 1886 OE1 GLN A1070 -20.166 -13.522 -31.392 1.00 0.00 O +ATOM 1887 NE2 GLN A1070 -22.068 -12.857 -32.377 1.00 0.00 N +ATOM 1888 H GLN A1070 -22.245 -14.946 -27.692 1.00 0.00 H +ATOM 1889 HA GLN A1070 -23.363 -16.743 -29.603 1.00 0.00 H +ATOM 1890 HB3 GLN A1070 -21.280 -16.194 -30.885 1.00 0.00 H +ATOM 1891 HB2 GLN A1070 -20.612 -15.417 -29.489 1.00 0.00 H +ATOM 1892 HG3 GLN A1070 -22.381 -13.674 -29.558 1.00 0.00 H +ATOM 1893 HG2 GLN A1070 -23.207 -14.522 -30.843 1.00 0.00 H +ATOM 1894 HE22 GLN A1070 -21.572 -12.336 -33.086 1.00 0.00 H +ATOM 1895 HE21 GLN A1070 -23.077 -12.884 -32.410 1.00 0.00 H +ATOM 1896 N TYR A1071 -21.063 -18.037 -27.688 1.00 0.00 N +ATOM 1897 CA TYR A1071 -20.214 -19.181 -27.347 1.00 0.00 C +ATOM 1898 C TYR A1071 -20.878 -20.167 -26.370 1.00 0.00 C +ATOM 1899 O TYR A1071 -20.254 -21.180 -26.063 1.00 0.00 O +ATOM 1900 CB TYR A1071 -18.872 -18.660 -26.789 1.00 0.00 C +ATOM 1901 CG TYR A1071 -18.056 -17.880 -27.804 1.00 0.00 C +ATOM 1902 CD1 TYR A1071 -17.147 -18.548 -28.651 1.00 0.00 C +ATOM 1903 CE1 TYR A1071 -16.428 -17.829 -29.626 1.00 0.00 C +ATOM 1904 CZ TYR A1071 -16.620 -16.439 -29.760 1.00 0.00 C +ATOM 1905 OH TYR A1071 -15.932 -15.743 -30.712 1.00 0.00 O +ATOM 1906 CE2 TYR A1071 -17.523 -15.770 -28.911 1.00 0.00 C +ATOM 1907 CD2 TYR A1071 -18.232 -16.487 -27.930 1.00 0.00 C +ATOM 1908 H TYR A1071 -21.098 -17.298 -26.998 1.00 0.00 H +ATOM 1909 HA TYR A1071 -19.983 -19.746 -28.249 1.00 0.00 H +ATOM 1910 HB3 TYR A1071 -18.257 -19.492 -26.442 1.00 0.00 H +ATOM 1911 HB2 TYR A1071 -19.044 -18.034 -25.912 1.00 0.00 H +ATOM 1912 HD1 TYR A1071 -17.006 -19.615 -28.560 1.00 0.00 H +ATOM 1913 HE1 TYR A1071 -15.736 -18.349 -30.272 1.00 0.00 H +ATOM 1914 HH TYR A1071 -15.340 -16.299 -31.225 1.00 0.00 H +ATOM 1915 HE2 TYR A1071 -17.685 -14.708 -29.010 1.00 0.00 H +ATOM 1916 HD2 TYR A1071 -18.929 -15.974 -27.286 1.00 0.00 H +ATOM 1917 N VAL A1072 -22.111 -19.887 -25.908 1.00 0.00 N +ATOM 1918 CA VAL A1072 -22.868 -20.717 -24.958 1.00 0.00 C +ATOM 1919 C VAL A1072 -23.171 -22.144 -25.468 1.00 0.00 C +ATOM 1920 O VAL A1072 -23.092 -23.085 -24.679 1.00 0.00 O +ATOM 1921 CB VAL A1072 -24.189 -20.005 -24.536 1.00 0.00 C +ATOM 1922 CG1 VAL A1072 -25.234 -20.875 -23.802 1.00 0.00 C +ATOM 1923 CG2 VAL A1072 -23.863 -18.775 -23.674 1.00 0.00 C +ATOM 1924 H VAL A1072 -22.569 -19.041 -26.216 1.00 0.00 H +ATOM 1925 HA VAL A1072 -22.244 -20.828 -24.069 1.00 0.00 H +ATOM 1926 HB VAL A1072 -24.673 -19.638 -25.443 1.00 0.00 H +ATOM 1927 HG11 VAL A1072 -26.072 -20.270 -23.458 1.00 0.00 H +ATOM 1928 HG12 VAL A1072 -25.656 -21.646 -24.447 1.00 0.00 H +ATOM 1929 HG13 VAL A1072 -24.801 -21.362 -22.927 1.00 0.00 H +ATOM 1930 HG21 VAL A1072 -24.761 -18.207 -23.430 1.00 0.00 H +ATOM 1931 HG22 VAL A1072 -23.390 -19.071 -22.738 1.00 0.00 H +ATOM 1932 HG23 VAL A1072 -23.174 -18.103 -24.182 1.00 0.00 H +ATOM 1933 N TYR A1073 -23.460 -22.275 -26.774 1.00 0.00 N +ATOM 1934 CA TYR A1073 -23.690 -23.551 -27.459 1.00 0.00 C +ATOM 1935 C TYR A1073 -22.494 -23.944 -28.350 1.00 0.00 C +ATOM 1936 O TYR A1073 -22.682 -24.645 -29.343 1.00 0.00 O +ATOM 1937 CB TYR A1073 -25.019 -23.472 -28.247 1.00 0.00 C +ATOM 1938 CG TYR A1073 -26.282 -23.260 -27.423 1.00 0.00 C +ATOM 1939 CD1 TYR A1073 -26.505 -24.007 -26.246 1.00 0.00 C +ATOM 1940 CE1 TYR A1073 -27.689 -23.833 -25.506 1.00 0.00 C +ATOM 1941 CZ TYR A1073 -28.672 -22.930 -25.950 1.00 0.00 C +ATOM 1942 OH TYR A1073 -29.836 -22.799 -25.251 1.00 0.00 O +ATOM 1943 CE2 TYR A1073 -28.456 -22.179 -27.123 1.00 0.00 C +ATOM 1944 CD2 TYR A1073 -27.263 -22.341 -27.855 1.00 0.00 C +ATOM 1945 H TYR A1073 -23.490 -21.450 -27.357 1.00 0.00 H +ATOM 1946 HA TYR A1073 -23.768 -24.360 -26.732 1.00 0.00 H +ATOM 1947 HB3 TYR A1073 -25.174 -24.393 -28.809 1.00 0.00 H +ATOM 1948 HB2 TYR A1073 -24.949 -22.674 -28.988 1.00 0.00 H +ATOM 1949 HD1 TYR A1073 -25.778 -24.726 -25.901 1.00 0.00 H +ATOM 1950 HE1 TYR A1073 -27.846 -24.412 -24.609 1.00 0.00 H +ATOM 1951 HH TYR A1073 -30.470 -22.212 -25.680 1.00 0.00 H +ATOM 1952 HE2 TYR A1073 -29.210 -21.489 -27.472 1.00 0.00 H +ATOM 1953 HD2 TYR A1073 -27.115 -21.771 -28.761 1.00 0.00 H +ATOM 1954 N GLY A1074 -21.281 -23.505 -27.972 1.00 0.00 N +ATOM 1955 CA GLY A1074 -20.049 -23.720 -28.727 1.00 0.00 C +ATOM 1956 C GLY A1074 -19.783 -22.533 -29.662 1.00 0.00 C +ATOM 1957 O GLY A1074 -20.620 -21.644 -29.827 1.00 0.00 O +ATOM 1958 H GLY A1074 -21.206 -22.934 -27.141 1.00 0.00 H +ATOM 1959 HA3 GLY A1074 -20.086 -24.645 -29.304 1.00 0.00 H +ATOM 1960 HA2 GLY A1074 -19.221 -23.813 -28.024 1.00 0.00 H +ATOM 1961 N ILE A1075 -18.584 -22.534 -30.266 1.00 0.00 N +ATOM 1962 CA ILE A1075 -18.061 -21.493 -31.158 1.00 0.00 C +ATOM 1963 C ILE A1075 -18.922 -21.347 -32.431 1.00 0.00 C +ATOM 1964 O ILE A1075 -19.221 -22.349 -33.082 1.00 0.00 O +ATOM 1965 CB ILE A1075 -16.586 -21.809 -31.558 1.00 0.00 C +ATOM 1966 CG2 ILE A1075 -15.987 -20.882 -32.642 1.00 0.00 C +ATOM 1967 CG1 ILE A1075 -15.650 -21.833 -30.323 1.00 0.00 C +ATOM 1968 CD ILE A1075 -14.492 -22.831 -30.456 1.00 0.00 C +ATOM 1969 H ILE A1075 -17.956 -23.306 -30.095 1.00 0.00 H +ATOM 1970 HA ILE A1075 -18.081 -20.548 -30.611 1.00 0.00 H +ATOM 1971 HB ILE A1075 -16.585 -22.817 -31.977 1.00 0.00 H +ATOM 1972 HG21 ILE A1075 -14.941 -21.123 -32.834 1.00 0.00 H +ATOM 1973 HG22 ILE A1075 -16.503 -20.971 -33.598 1.00 0.00 H +ATOM 1974 HG23 ILE A1075 -16.029 -19.837 -32.334 1.00 0.00 H +ATOM 1975 HG13 ILE A1075 -16.199 -22.100 -29.420 1.00 0.00 H +ATOM 1976 HG12 ILE A1075 -15.258 -20.834 -30.127 1.00 0.00 H +ATOM 1977 HD1 ILE A1075 -13.825 -22.766 -29.596 1.00 0.00 H +ATOM 1978 HD2 ILE A1075 -14.862 -23.855 -30.506 1.00 0.00 H +ATOM 1979 HD3 ILE A1075 -13.900 -22.648 -31.351 1.00 0.00 H +ATOM 1980 N GLY A1076 -19.317 -20.099 -32.741 1.00 0.00 N +ATOM 1981 CA GLY A1076 -20.214 -19.770 -33.854 1.00 0.00 C +ATOM 1982 C GLY A1076 -21.679 -20.153 -33.567 1.00 0.00 C +ATOM 1983 O GLY A1076 -22.482 -20.205 -34.498 1.00 0.00 O +ATOM 1984 H GLY A1076 -19.026 -19.331 -32.153 1.00 0.00 H +ATOM 1985 HA3 GLY A1076 -19.878 -20.265 -34.766 1.00 0.00 H +ATOM 1986 HA2 GLY A1076 -20.164 -18.697 -34.038 1.00 0.00 H +ATOM 1987 N GLY A1077 -22.018 -20.439 -32.297 1.00 0.00 N +ATOM 1988 CA GLY A1077 -23.317 -20.935 -31.848 1.00 0.00 C +ATOM 1989 C GLY A1077 -23.430 -22.464 -31.983 1.00 0.00 C +ATOM 1990 O GLY A1077 -24.429 -23.019 -31.530 1.00 0.00 O +ATOM 1991 H GLY A1077 -21.310 -20.363 -31.578 1.00 0.00 H +ATOM 1992 HA3 GLY A1077 -24.127 -20.457 -32.399 1.00 0.00 H +ATOM 1993 HA2 GLY A1077 -23.447 -20.666 -30.799 1.00 0.00 H +ATOM 1994 N GLY A1078 -22.433 -23.141 -32.589 1.00 0.00 N +ATOM 1995 CA GLY A1078 -22.406 -24.583 -32.850 1.00 0.00 C +ATOM 1996 C GLY A1078 -23.585 -25.011 -33.736 1.00 0.00 C +ATOM 1997 O GLY A1078 -23.926 -24.329 -34.703 1.00 0.00 O +ATOM 1998 H GLY A1078 -21.634 -22.618 -32.919 1.00 0.00 H +ATOM 1999 HA3 GLY A1078 -22.415 -25.129 -31.907 1.00 0.00 H +ATOM 2000 HA2 GLY A1078 -21.472 -24.831 -33.355 1.00 0.00 H +ATOM 2001 N THR A1079 -24.209 -26.145 -33.381 1.00 0.00 N +ATOM 2002 CA THR A1079 -25.455 -26.640 -33.977 1.00 0.00 C +ATOM 2003 C THR A1079 -26.719 -25.947 -33.408 1.00 0.00 C +ATOM 2004 O THR A1079 -27.819 -26.302 -33.830 1.00 0.00 O +ATOM 2005 CB THR A1079 -25.606 -28.175 -33.760 1.00 0.00 C +ATOM 2006 CG2 THR A1079 -24.391 -28.988 -34.233 1.00 0.00 C +ATOM 2007 OG1 THR A1079 -25.900 -28.517 -32.414 1.00 0.00 O +ATOM 2008 H THR A1079 -23.872 -26.668 -32.584 1.00 0.00 H +ATOM 2009 HA THR A1079 -25.435 -26.449 -35.052 1.00 0.00 H +ATOM 2010 HB THR A1079 -26.456 -28.515 -34.353 1.00 0.00 H +ATOM 2011 HG21 THR A1079 -24.582 -30.058 -34.152 1.00 0.00 H +ATOM 2012 HG22 THR A1079 -24.163 -28.774 -35.278 1.00 0.00 H +ATOM 2013 HG23 THR A1079 -23.500 -28.769 -33.645 1.00 0.00 H +ATOM 2014 HG1 THR A1079 -26.709 -28.066 -32.157 1.00 0.00 H +ATOM 2015 N GLY A1080 -26.555 -25.001 -32.467 1.00 0.00 N +ATOM 2016 CA GLY A1080 -27.644 -24.374 -31.727 1.00 0.00 C +ATOM 2017 C GLY A1080 -27.915 -25.157 -30.439 1.00 0.00 C +ATOM 2018 O GLY A1080 -27.067 -25.920 -29.970 1.00 0.00 O +ATOM 2019 H GLY A1080 -25.618 -24.750 -32.179 1.00 0.00 H +ATOM 2020 HA3 GLY A1080 -28.544 -24.306 -32.336 1.00 0.00 H +ATOM 2021 HA2 GLY A1080 -27.360 -23.360 -31.451 1.00 0.00 H +ATOM 2022 N CYS A1081 -29.100 -24.926 -29.854 1.00 0.00 N +ATOM 2023 CA CYS A1081 -29.569 -25.529 -28.602 1.00 0.00 C +ATOM 2024 C CYS A1081 -29.664 -27.078 -28.660 1.00 0.00 C +ATOM 2025 O CYS A1081 -29.841 -27.616 -29.753 1.00 0.00 O +ATOM 2026 CB CYS A1081 -30.912 -24.901 -28.175 1.00 0.00 C +ATOM 2027 SG CYS A1081 -32.317 -25.176 -29.321 1.00 0.00 S1- +ATOM 2028 H CYS A1081 -29.755 -24.286 -30.282 1.00 0.00 H +ATOM 2029 HA CYS A1081 -28.816 -25.244 -27.871 1.00 0.00 H +ATOM 2030 HB3 CYS A1081 -30.771 -23.828 -28.040 1.00 0.00 H +ATOM 2031 HB2 CYS A1081 -31.193 -25.267 -27.187 1.00 0.00 H +ATOM 2032 N PRO A1082 -29.593 -27.774 -27.498 1.00 0.00 N +ATOM 2033 CA PRO A1082 -29.745 -29.243 -27.438 1.00 0.00 C +ATOM 2034 C PRO A1082 -31.040 -29.836 -28.027 1.00 0.00 C +ATOM 2035 O PRO A1082 -30.983 -30.942 -28.563 1.00 0.00 O +ATOM 2036 CD PRO A1082 -29.263 -27.231 -26.178 1.00 0.00 C +ATOM 2037 CG PRO A1082 -28.807 -28.433 -25.362 1.00 0.00 C +ATOM 2038 CB PRO A1082 -29.632 -29.568 -25.938 1.00 0.00 C +ATOM 2039 HD2 PRO A1082 -30.158 -26.786 -25.742 1.00 0.00 H +ATOM 2040 HD3 PRO A1082 -28.473 -26.483 -26.188 1.00 0.00 H +ATOM 2041 HG2 PRO A1082 -28.937 -28.302 -24.288 1.00 0.00 H +ATOM 2042 HG3 PRO A1082 -27.750 -28.622 -25.555 1.00 0.00 H +ATOM 2043 HB2 PRO A1082 -30.615 -29.568 -25.462 1.00 0.00 H +ATOM 2044 HB3 PRO A1082 -29.179 -30.542 -25.751 1.00 0.00 H +ATOM 2045 HA PRO A1082 -28.890 -29.673 -27.961 1.00 0.00 H +ATOM 2046 N VAL A1083 -32.165 -29.110 -27.906 1.00 0.00 N +ATOM 2047 CA VAL A1083 -33.496 -29.599 -28.263 1.00 0.00 C +ATOM 2048 C VAL A1083 -33.839 -29.299 -29.735 1.00 0.00 C +ATOM 2049 O VAL A1083 -34.002 -30.241 -30.511 1.00 0.00 O +ATOM 2050 CB VAL A1083 -34.592 -28.995 -27.332 1.00 0.00 C +ATOM 2051 CG1 VAL A1083 -36.039 -29.375 -27.714 1.00 0.00 C +ATOM 2052 CG2 VAL A1083 -34.340 -29.376 -25.862 1.00 0.00 C +ATOM 2053 H VAL A1083 -32.131 -28.195 -27.479 1.00 0.00 H +ATOM 2054 HA VAL A1083 -33.523 -30.683 -28.131 1.00 0.00 H +ATOM 2055 HB VAL A1083 -34.523 -27.909 -27.390 1.00 0.00 H +ATOM 2056 HG11 VAL A1083 -36.751 -28.972 -26.993 1.00 0.00 H +ATOM 2057 HG12 VAL A1083 -36.331 -28.981 -28.687 1.00 0.00 H +ATOM 2058 HG13 VAL A1083 -36.170 -30.457 -27.740 1.00 0.00 H +ATOM 2059 HG21 VAL A1083 -35.086 -28.927 -25.205 1.00 0.00 H +ATOM 2060 HG22 VAL A1083 -34.378 -30.457 -25.720 1.00 0.00 H +ATOM 2061 HG23 VAL A1083 -33.366 -29.031 -25.518 1.00 0.00 H +ATOM 2062 N HIS A1084 -33.972 -28.007 -30.080 1.00 0.00 N +ATOM 2063 CA HIS A1084 -34.504 -27.547 -31.368 1.00 0.00 C +ATOM 2064 C HIS A1084 -33.433 -27.399 -32.463 1.00 0.00 C +ATOM 2065 O HIS A1084 -33.809 -27.300 -33.631 1.00 0.00 O +ATOM 2066 CB HIS A1084 -35.265 -26.213 -31.184 1.00 0.00 C +ATOM 2067 CG HIS A1084 -36.239 -26.182 -30.028 1.00 0.00 C +ATOM 2068 ND1 HIS A1084 -35.894 -25.718 -28.770 1.00 0.00 N +ATOM 2069 CE1 HIS A1084 -36.973 -25.833 -27.994 1.00 0.00 C +ATOM 2070 NE2 HIS A1084 -38.027 -26.324 -28.632 1.00 0.00 N +ATOM 2071 CD2 HIS A1084 -37.567 -26.539 -29.934 1.00 0.00 C +ATOM 2072 H HIS A1084 -33.782 -27.284 -29.399 1.00 0.00 H +ATOM 2073 HA HIS A1084 -35.229 -28.284 -31.719 1.00 0.00 H +ATOM 2074 HB3 HIS A1084 -35.823 -25.984 -32.093 1.00 0.00 H +ATOM 2075 HB2 HIS A1084 -34.566 -25.387 -31.059 1.00 0.00 H +ATOM 2076 HE1 HIS A1084 -36.980 -25.544 -26.953 1.00 0.00 H +ATOM 2077 HD2 HIS A1084 -38.220 -26.940 -30.695 1.00 0.00 H +ATOM 2078 HD1 HIS A1084 -35.000 -25.335 -28.485 1.00 0.00 H +ATOM 2079 N LYS A1085 -32.141 -27.375 -32.079 1.00 0.00 N +ATOM 2080 CA LYS A1085 -30.975 -27.144 -32.946 1.00 0.00 C +ATOM 2081 C LYS A1085 -31.024 -25.751 -33.605 1.00 0.00 C +ATOM 2082 O LYS A1085 -30.814 -25.629 -34.813 1.00 0.00 O +ATOM 2083 CB LYS A1085 -30.785 -28.299 -33.969 1.00 0.00 C +ATOM 2084 CG LYS A1085 -30.682 -29.708 -33.352 1.00 0.00 C +ATOM 2085 CD LYS A1085 -29.453 -29.912 -32.453 1.00 0.00 C +ATOM 2086 CE LYS A1085 -29.458 -31.283 -31.763 1.00 0.00 C +ATOM 2087 NZ LYS A1085 -28.348 -31.413 -30.802 1.00 0.00 N1+ +ATOM 2088 H LYS A1085 -31.934 -27.445 -31.092 1.00 0.00 H +ATOM 2089 HA LYS A1085 -30.101 -27.110 -32.300 1.00 0.00 H +ATOM 2090 HB3 LYS A1085 -29.890 -28.117 -34.564 1.00 0.00 H +ATOM 2091 HB2 LYS A1085 -31.611 -28.301 -34.679 1.00 0.00 H +ATOM 2092 HG3 LYS A1085 -30.658 -30.442 -34.157 1.00 0.00 H +ATOM 2093 HG2 LYS A1085 -31.589 -29.925 -32.787 1.00 0.00 H +ATOM 2094 HD3 LYS A1085 -29.407 -29.130 -31.700 1.00 0.00 H +ATOM 2095 HD2 LYS A1085 -28.549 -29.803 -33.056 1.00 0.00 H +ATOM 2096 HE3 LYS A1085 -29.387 -32.082 -32.502 1.00 0.00 H +ATOM 2097 HE2 LYS A1085 -30.395 -31.427 -31.223 1.00 0.00 H +ATOM 2098 HZ1 LYS A1085 -28.436 -30.694 -30.097 1.00 0.00 H +ATOM 2099 HZ2 LYS A1085 -28.391 -32.320 -30.360 1.00 0.00 H +ATOM 2100 HZ3 LYS A1085 -27.467 -31.309 -31.284 1.00 0.00 H +ATOM 2101 N ASP A1086 -31.324 -24.732 -32.782 1.00 0.00 N +ATOM 2102 CA ASP A1086 -31.563 -23.359 -33.211 1.00 0.00 C +ATOM 2103 C ASP A1086 -30.693 -22.416 -32.361 1.00 0.00 C +ATOM 2104 O ASP A1086 -30.792 -22.419 -31.134 1.00 0.00 O +ATOM 2105 CB ASP A1086 -33.081 -23.043 -33.142 1.00 0.00 C +ATOM 2106 CG ASP A1086 -33.551 -21.646 -33.585 1.00 0.00 C +ATOM 2107 OD1 ASP A1086 -32.817 -20.964 -34.336 1.00 0.00 O +ATOM 2108 OD2 ASP A1086 -34.717 -21.331 -33.262 1.00 0.00 O1- +ATOM 2109 H ASP A1086 -31.490 -24.919 -31.801 1.00 0.00 H +ATOM 2110 HA ASP A1086 -31.250 -23.245 -34.251 1.00 0.00 H +ATOM 2111 HB3 ASP A1086 -33.446 -23.248 -32.136 1.00 0.00 H +ATOM 2112 HB2 ASP A1086 -33.605 -23.768 -33.767 1.00 0.00 H +ATOM 2113 N ARG A1087 -29.858 -21.619 -33.049 1.00 0.00 N +ATOM 2114 CA ARG A1087 -28.988 -20.594 -32.463 1.00 0.00 C +ATOM 2115 C ARG A1087 -29.739 -19.300 -32.087 1.00 0.00 C +ATOM 2116 O ARG A1087 -29.155 -18.473 -31.387 1.00 0.00 O +ATOM 2117 CB ARG A1087 -27.837 -20.278 -33.440 1.00 0.00 C +ATOM 2118 CG ARG A1087 -26.889 -21.464 -33.704 1.00 0.00 C +ATOM 2119 CD ARG A1087 -25.812 -21.191 -34.770 1.00 0.00 C +ATOM 2120 NE ARG A1087 -26.368 -21.111 -36.131 1.00 0.00 N +ATOM 2121 CZ ARG A1087 -26.632 -22.137 -36.963 1.00 0.00 C +ATOM 2122 NH1 ARG A1087 -26.360 -23.411 -36.639 1.00 0.00 N +ATOM 2123 NH2 ARG A1087 -27.186 -21.876 -38.153 1.00 0.00 N1+ +ATOM 2124 H ARG A1087 -29.857 -21.673 -34.057 1.00 0.00 H +ATOM 2125 HA ARG A1087 -28.555 -20.990 -31.542 1.00 0.00 H +ATOM 2126 HB3 ARG A1087 -27.237 -19.462 -33.036 1.00 0.00 H +ATOM 2127 HB2 ARG A1087 -28.255 -19.910 -34.377 1.00 0.00 H +ATOM 2128 HG3 ARG A1087 -27.502 -22.296 -34.051 1.00 0.00 H +ATOM 2129 HG2 ARG A1087 -26.420 -21.810 -32.786 1.00 0.00 H +ATOM 2130 HD3 ARG A1087 -24.962 -21.866 -34.685 1.00 0.00 H +ATOM 2131 HD2 ARG A1087 -25.406 -20.197 -34.595 1.00 0.00 H +ATOM 2132 HE ARG A1087 -26.617 -20.179 -36.431 1.00 0.00 H +ATOM 2133 HH12 ARG A1087 -26.584 -24.164 -37.272 1.00 0.00 H +ATOM 2134 HH11 ARG A1087 -25.895 -23.619 -35.765 1.00 0.00 H +ATOM 2135 HH22 ARG A1087 -27.403 -22.625 -38.794 1.00 0.00 H +ATOM 2136 HH21 ARG A1087 -27.363 -20.921 -38.433 1.00 0.00 H +ATOM 2137 N SER A1088 -31.003 -19.157 -32.522 1.00 0.00 N +ATOM 2138 CA SER A1088 -31.900 -18.048 -32.190 1.00 0.00 C +ATOM 2139 C SER A1088 -33.123 -18.533 -31.384 1.00 0.00 C +ATOM 2140 O SER A1088 -34.164 -17.876 -31.410 1.00 0.00 O +ATOM 2141 CB SER A1088 -32.271 -17.296 -33.488 1.00 0.00 C +ATOM 2142 OG SER A1088 -32.875 -16.044 -33.221 1.00 0.00 O +ATOM 2143 H SER A1088 -31.412 -19.882 -33.099 1.00 0.00 H +ATOM 2144 HA SER A1088 -31.386 -17.354 -31.529 1.00 0.00 H +ATOM 2145 HB3 SER A1088 -32.947 -17.896 -34.100 1.00 0.00 H +ATOM 2146 HB2 SER A1088 -31.383 -17.117 -34.095 1.00 0.00 H +ATOM 2147 HG SER A1088 -33.731 -16.204 -32.811 1.00 0.00 H +ATOM 2148 N CYS A1089 -32.974 -19.661 -30.666 1.00 0.00 N +ATOM 2149 CA CYS A1089 -33.981 -20.229 -29.771 1.00 0.00 C +ATOM 2150 C CYS A1089 -34.270 -19.288 -28.587 1.00 0.00 C +ATOM 2151 O CYS A1089 -33.336 -18.831 -27.926 1.00 0.00 O +ATOM 2152 CB CYS A1089 -33.562 -21.629 -29.276 1.00 0.00 C +ATOM 2153 SG CYS A1089 -34.764 -22.498 -28.192 1.00 0.00 S1- +ATOM 2154 H CYS A1089 -32.104 -20.171 -30.720 1.00 0.00 H +ATOM 2155 HA CYS A1089 -34.900 -20.344 -30.348 1.00 0.00 H +ATOM 2156 HB3 CYS A1089 -32.596 -21.568 -28.777 1.00 0.00 H +ATOM 2157 HB2 CYS A1089 -33.364 -22.257 -30.143 1.00 0.00 H +ATOM 2158 N TYR A1090 -35.567 -19.062 -28.339 1.00 0.00 N +ATOM 2159 CA TYR A1090 -36.094 -18.247 -27.245 1.00 0.00 C +ATOM 2160 C TYR A1090 -36.663 -19.114 -26.102 1.00 0.00 C +ATOM 2161 O TYR A1090 -37.007 -18.562 -25.057 1.00 0.00 O +ATOM 2162 CB TYR A1090 -37.181 -17.309 -27.817 1.00 0.00 C +ATOM 2163 CG TYR A1090 -36.742 -16.477 -29.014 1.00 0.00 C +ATOM 2164 CD1 TYR A1090 -35.792 -15.451 -28.849 1.00 0.00 C +ATOM 2165 CE1 TYR A1090 -35.348 -14.699 -29.949 1.00 0.00 C +ATOM 2166 CZ TYR A1090 -35.869 -14.954 -31.231 1.00 0.00 C +ATOM 2167 OH TYR A1090 -35.455 -14.214 -32.299 1.00 0.00 O +ATOM 2168 CE2 TYR A1090 -36.824 -15.973 -31.405 1.00 0.00 C +ATOM 2169 CD2 TYR A1090 -37.258 -16.734 -30.301 1.00 0.00 C +ATOM 2170 H TYR A1090 -36.260 -19.495 -28.936 1.00 0.00 H +ATOM 2171 HA TYR A1090 -35.303 -17.631 -26.815 1.00 0.00 H +ATOM 2172 HB3 TYR A1090 -37.528 -16.627 -27.040 1.00 0.00 H +ATOM 2173 HB2 TYR A1090 -38.054 -17.896 -28.109 1.00 0.00 H +ATOM 2174 HD1 TYR A1090 -35.397 -15.237 -27.874 1.00 0.00 H +ATOM 2175 HE1 TYR A1090 -34.618 -13.919 -29.794 1.00 0.00 H +ATOM 2176 HH TYR A1090 -34.801 -13.548 -32.058 1.00 0.00 H +ATOM 2177 HE2 TYR A1090 -37.219 -16.176 -32.389 1.00 0.00 H +ATOM 2178 HD2 TYR A1090 -37.980 -17.523 -30.447 1.00 0.00 H +ATOM 2179 N ILE A1091 -36.769 -20.439 -26.319 1.00 0.00 N +ATOM 2180 CA ILE A1091 -37.403 -21.399 -25.415 1.00 0.00 C +ATOM 2181 C ILE A1091 -36.390 -21.971 -24.404 1.00 0.00 C +ATOM 2182 O ILE A1091 -36.642 -21.890 -23.201 1.00 0.00 O +ATOM 2183 CB ILE A1091 -38.065 -22.573 -26.207 1.00 0.00 C +ATOM 2184 CG2 ILE A1091 -38.605 -23.722 -25.323 1.00 0.00 C +ATOM 2185 CG1 ILE A1091 -39.185 -22.061 -27.146 1.00 0.00 C +ATOM 2186 CD ILE A1091 -39.487 -23.003 -28.321 1.00 0.00 C +ATOM 2187 H ILE A1091 -36.416 -20.824 -27.185 1.00 0.00 H +ATOM 2188 HA ILE A1091 -38.189 -20.890 -24.853 1.00 0.00 H +ATOM 2189 HB ILE A1091 -37.293 -23.006 -26.844 1.00 0.00 H +ATOM 2190 HG21 ILE A1091 -39.097 -24.487 -25.922 1.00 0.00 H +ATOM 2191 HG22 ILE A1091 -37.812 -24.233 -24.775 1.00 0.00 H +ATOM 2192 HG23 ILE A1091 -39.330 -23.354 -24.596 1.00 0.00 H +ATOM 2193 HG13 ILE A1091 -38.919 -21.094 -27.573 1.00 0.00 H +ATOM 2194 HG12 ILE A1091 -40.095 -21.884 -26.574 1.00 0.00 H +ATOM 2195 HD1 ILE A1091 -40.122 -22.509 -29.056 1.00 0.00 H +ATOM 2196 HD2 ILE A1091 -38.573 -23.309 -28.832 1.00 0.00 H +ATOM 2197 HD3 ILE A1091 -40.004 -23.903 -27.992 1.00 0.00 H +ATOM 2198 N CYS A1092 -35.280 -22.548 -24.903 1.00 0.00 N +ATOM 2199 CA CYS A1092 -34.260 -23.219 -24.094 1.00 0.00 C +ATOM 2200 C CYS A1092 -33.485 -22.228 -23.207 1.00 0.00 C +ATOM 2201 O CYS A1092 -33.211 -21.101 -23.625 1.00 0.00 O +ATOM 2202 CB CYS A1092 -33.302 -24.071 -24.955 1.00 0.00 C +ATOM 2203 SG CYS A1092 -34.063 -25.533 -25.754 1.00 0.00 S1- +ATOM 2204 H CYS A1092 -35.147 -22.598 -25.906 1.00 0.00 H +ATOM 2205 HA CYS A1092 -34.795 -23.903 -23.434 1.00 0.00 H +ATOM 2206 HB3 CYS A1092 -32.475 -24.420 -24.337 1.00 0.00 H +ATOM 2207 HB2 CYS A1092 -32.838 -23.456 -25.723 1.00 0.00 H +ATOM 2208 N HIS A1093 -33.162 -22.687 -21.989 1.00 0.00 N +ATOM 2209 CA HIS A1093 -32.499 -21.903 -20.952 1.00 0.00 C +ATOM 2210 C HIS A1093 -30.981 -21.885 -21.185 1.00 0.00 C +ATOM 2211 O HIS A1093 -30.336 -22.931 -21.119 1.00 0.00 O +ATOM 2212 CB HIS A1093 -32.842 -22.479 -19.562 1.00 0.00 C +ATOM 2213 CG HIS A1093 -34.292 -22.403 -19.129 1.00 0.00 C +ATOM 2214 ND1 HIS A1093 -35.343 -22.069 -19.971 1.00 0.00 N +ATOM 2215 CE1 HIS A1093 -36.465 -22.110 -19.248 1.00 0.00 C +ATOM 2216 NE2 HIS A1093 -36.255 -22.432 -17.978 1.00 0.00 N +ATOM 2217 CD2 HIS A1093 -34.873 -22.619 -17.898 1.00 0.00 C +ATOM 2218 H HIS A1093 -33.401 -23.639 -21.741 1.00 0.00 H +ATOM 2219 HA HIS A1093 -32.873 -20.877 -20.989 1.00 0.00 H +ATOM 2220 HB3 HIS A1093 -32.257 -21.958 -18.801 1.00 0.00 H +ATOM 2221 HB2 HIS A1093 -32.541 -23.527 -19.508 1.00 0.00 H +ATOM 2222 HE1 HIS A1093 -37.443 -21.900 -19.656 1.00 0.00 H +ATOM 2223 HD2 HIS A1093 -34.405 -22.895 -16.965 1.00 0.00 H +ATOM 2224 HD1 HIS A1093 -35.279 -21.860 -20.958 1.00 0.00 H +ATOM 2225 N ARG A1094 -30.454 -20.681 -21.440 1.00 0.00 N +ATOM 2226 CA ARG A1094 -29.032 -20.391 -21.602 1.00 0.00 C +ATOM 2227 C ARG A1094 -28.399 -20.025 -20.252 1.00 0.00 C +ATOM 2228 O ARG A1094 -29.106 -19.607 -19.333 1.00 0.00 O +ATOM 2229 CB ARG A1094 -28.882 -19.215 -22.584 1.00 0.00 C +ATOM 2230 CG ARG A1094 -29.424 -19.519 -23.986 1.00 0.00 C +ATOM 2231 CD ARG A1094 -29.119 -18.402 -24.993 1.00 0.00 C +ATOM 2232 NE ARG A1094 -29.814 -18.650 -26.265 1.00 0.00 N +ATOM 2233 CZ ARG A1094 -29.378 -18.458 -27.522 1.00 0.00 C +ATOM 2234 NH1 ARG A1094 -28.166 -17.960 -27.808 1.00 0.00 N +ATOM 2235 NH2 ARG A1094 -30.196 -18.784 -28.527 1.00 0.00 N1+ +ATOM 2236 H ARG A1094 -31.061 -19.871 -21.433 1.00 0.00 H +ATOM 2237 HA ARG A1094 -28.517 -21.264 -22.007 1.00 0.00 H +ATOM 2238 HB3 ARG A1094 -27.831 -18.937 -22.665 1.00 0.00 H +ATOM 2239 HB2 ARG A1094 -29.400 -18.341 -22.188 1.00 0.00 H +ATOM 2240 HG3 ARG A1094 -30.485 -19.776 -23.978 1.00 0.00 H +ATOM 2241 HG2 ARG A1094 -28.896 -20.412 -24.321 1.00 0.00 H +ATOM 2242 HD3 ARG A1094 -28.049 -18.443 -25.195 1.00 0.00 H +ATOM 2243 HD2 ARG A1094 -29.322 -17.409 -24.592 1.00 0.00 H +ATOM 2244 HE ARG A1094 -30.739 -19.047 -26.163 1.00 0.00 H +ATOM 2245 HH12 ARG A1094 -27.881 -17.824 -28.767 1.00 0.00 H +ATOM 2246 HH11 ARG A1094 -27.545 -17.681 -27.060 1.00 0.00 H +ATOM 2247 HH22 ARG A1094 -29.902 -18.655 -29.487 1.00 0.00 H +ATOM 2248 HH21 ARG A1094 -31.127 -19.132 -28.335 1.00 0.00 H +ATOM 2249 N GLN A1095 -27.065 -20.160 -20.179 1.00 0.00 N +ATOM 2250 CA GLN A1095 -26.269 -19.793 -19.012 1.00 0.00 C +ATOM 2251 C GLN A1095 -24.997 -19.047 -19.426 1.00 0.00 C +ATOM 2252 O GLN A1095 -24.259 -19.523 -20.289 1.00 0.00 O +ATOM 2253 CB GLN A1095 -25.951 -21.035 -18.155 1.00 0.00 C +ATOM 2254 CG GLN A1095 -27.156 -21.524 -17.326 1.00 0.00 C +ATOM 2255 CD GLN A1095 -26.804 -22.660 -16.364 1.00 0.00 C +ATOM 2256 OE1 GLN A1095 -25.938 -23.486 -16.644 1.00 0.00 O +ATOM 2257 NE2 GLN A1095 -27.497 -22.715 -15.225 1.00 0.00 N +ATOM 2258 H GLN A1095 -26.544 -20.492 -20.978 1.00 0.00 H +ATOM 2259 HA GLN A1095 -26.851 -19.105 -18.400 1.00 0.00 H +ATOM 2260 HB3 GLN A1095 -25.137 -20.793 -17.470 1.00 0.00 H +ATOM 2261 HB2 GLN A1095 -25.578 -21.839 -18.791 1.00 0.00 H +ATOM 2262 HG3 GLN A1095 -27.954 -21.870 -17.982 1.00 0.00 H +ATOM 2263 HG2 GLN A1095 -27.558 -20.690 -16.751 1.00 0.00 H +ATOM 2264 HE22 GLN A1095 -27.312 -23.449 -14.556 1.00 0.00 H +ATOM 2265 HE21 GLN A1095 -28.204 -22.021 -15.020 1.00 0.00 H +ATOM 2266 N LEU A1096 -24.767 -17.904 -18.763 1.00 0.00 N +ATOM 2267 CA LEU A1096 -23.565 -17.082 -18.854 1.00 0.00 C +ATOM 2268 C LEU A1096 -22.977 -16.944 -17.450 1.00 0.00 C +ATOM 2269 O LEU A1096 -23.719 -16.820 -16.475 1.00 0.00 O +ATOM 2270 CB LEU A1096 -23.909 -15.669 -19.392 1.00 0.00 C +ATOM 2271 CG LEU A1096 -23.974 -15.553 -20.928 1.00 0.00 C +ATOM 2272 CD1 LEU A1096 -24.433 -14.144 -21.357 1.00 0.00 C +ATOM 2273 CD2 LEU A1096 -22.640 -15.918 -21.592 1.00 0.00 C +ATOM 2274 H LEU A1096 -25.430 -17.612 -18.055 1.00 0.00 H +ATOM 2275 HA LEU A1096 -22.816 -17.564 -19.485 1.00 0.00 H +ATOM 2276 HB3 LEU A1096 -23.163 -14.949 -19.049 1.00 0.00 H +ATOM 2277 HB2 LEU A1096 -24.852 -15.336 -18.954 1.00 0.00 H +ATOM 2278 HG LEU A1096 -24.708 -16.270 -21.287 1.00 0.00 H +ATOM 2279 HD11 LEU A1096 -25.326 -14.189 -21.979 1.00 0.00 H +ATOM 2280 HD12 LEU A1096 -24.663 -13.515 -20.498 1.00 0.00 H +ATOM 2281 HD13 LEU A1096 -23.671 -13.612 -21.925 1.00 0.00 H +ATOM 2282 HD21 LEU A1096 -22.494 -15.393 -22.533 1.00 0.00 H +ATOM 2283 HD22 LEU A1096 -21.797 -15.673 -20.948 1.00 0.00 H +ATOM 2284 HD23 LEU A1096 -22.602 -16.982 -21.812 1.00 0.00 H +ATOM 2285 N LEU A1097 -21.643 -16.890 -17.399 1.00 0.00 N +ATOM 2286 CA LEU A1097 -20.890 -16.524 -16.209 1.00 0.00 C +ATOM 2287 C LEU A1097 -20.568 -15.029 -16.273 1.00 0.00 C +ATOM 2288 O LEU A1097 -20.307 -14.507 -17.356 1.00 0.00 O +ATOM 2289 CB LEU A1097 -19.592 -17.354 -16.141 1.00 0.00 C +ATOM 2290 CG LEU A1097 -19.805 -18.878 -16.087 1.00 0.00 C +ATOM 2291 CD1 LEU A1097 -18.477 -19.645 -16.199 1.00 0.00 C +ATOM 2292 CD2 LEU A1097 -20.585 -19.298 -14.833 1.00 0.00 C +ATOM 2293 H LEU A1097 -21.102 -16.978 -18.251 1.00 0.00 H +ATOM 2294 HA LEU A1097 -21.487 -16.710 -15.318 1.00 0.00 H +ATOM 2295 HB3 LEU A1097 -19.026 -17.055 -15.258 1.00 0.00 H +ATOM 2296 HB2 LEU A1097 -18.969 -17.114 -17.003 1.00 0.00 H +ATOM 2297 HG LEU A1097 -20.400 -19.160 -16.955 1.00 0.00 H +ATOM 2298 HD11 LEU A1097 -18.318 -20.299 -15.341 1.00 0.00 H +ATOM 2299 HD12 LEU A1097 -18.463 -20.274 -17.089 1.00 0.00 H +ATOM 2300 HD13 LEU A1097 -17.618 -18.976 -16.260 1.00 0.00 H +ATOM 2301 HD21 LEU A1097 -20.642 -20.382 -14.749 1.00 0.00 H +ATOM 2302 HD22 LEU A1097 -20.126 -18.911 -13.922 1.00 0.00 H +ATOM 2303 HD23 LEU A1097 -21.605 -18.924 -14.871 1.00 0.00 H +ATOM 2304 N PHE A1098 -20.559 -14.389 -15.098 1.00 0.00 N +ATOM 2305 CA PHE A1098 -20.095 -13.021 -14.904 1.00 0.00 C +ATOM 2306 C PHE A1098 -18.944 -13.128 -13.900 1.00 0.00 C +ATOM 2307 O PHE A1098 -19.170 -13.354 -12.711 1.00 0.00 O +ATOM 2308 CB PHE A1098 -21.281 -12.146 -14.453 1.00 0.00 C +ATOM 2309 CG PHE A1098 -21.005 -10.667 -14.250 1.00 0.00 C +ATOM 2310 CD1 PHE A1098 -20.371 -9.901 -15.253 1.00 0.00 C +ATOM 2311 CE1 PHE A1098 -20.229 -8.530 -15.091 1.00 0.00 C +ATOM 2312 CZ PHE A1098 -20.711 -7.907 -13.946 1.00 0.00 C +ATOM 2313 CE2 PHE A1098 -21.354 -8.642 -12.962 1.00 0.00 C +ATOM 2314 CD2 PHE A1098 -21.518 -10.011 -13.111 1.00 0.00 C +ATOM 2315 H PHE A1098 -20.787 -14.900 -14.255 1.00 0.00 H +ATOM 2316 HA PHE A1098 -19.704 -12.614 -15.838 1.00 0.00 H +ATOM 2317 HB3 PHE A1098 -21.686 -12.547 -13.527 1.00 0.00 H +ATOM 2318 HB2 PHE A1098 -22.083 -12.227 -15.187 1.00 0.00 H +ATOM 2319 HD1 PHE A1098 -20.009 -10.366 -16.158 1.00 0.00 H +ATOM 2320 HE1 PHE A1098 -19.742 -7.944 -15.858 1.00 0.00 H +ATOM 2321 HZ PHE A1098 -20.578 -6.845 -13.812 1.00 0.00 H +ATOM 2322 HE2 PHE A1098 -21.733 -8.144 -12.082 1.00 0.00 H +ATOM 2323 HD2 PHE A1098 -22.043 -10.570 -12.351 1.00 0.00 H +ATOM 2324 N CYS A1099 -17.725 -13.086 -14.450 1.00 0.00 N +ATOM 2325 CA CYS A1099 -16.498 -13.546 -13.812 1.00 0.00 C +ATOM 2326 C CYS A1099 -15.705 -12.353 -13.280 1.00 0.00 C +ATOM 2327 O CYS A1099 -15.607 -11.342 -13.973 1.00 0.00 O +ATOM 2328 CB CYS A1099 -15.614 -14.298 -14.827 1.00 0.00 C +ATOM 2329 SG CYS A1099 -16.520 -15.690 -15.553 1.00 0.00 S +ATOM 2330 H CYS A1099 -17.632 -12.839 -15.428 1.00 0.00 H +ATOM 2331 HA CYS A1099 -16.739 -14.218 -12.986 1.00 0.00 H +ATOM 2332 HB3 CYS A1099 -14.711 -14.680 -14.349 1.00 0.00 H +ATOM 2333 HB2 CYS A1099 -15.295 -13.639 -15.636 1.00 0.00 H +ATOM 2334 HG CYS A1099 -17.402 -14.945 -16.226 1.00 0.00 H +ATOM 2335 N ARG A1100 -15.095 -12.525 -12.100 1.00 0.00 N +ATOM 2336 CA ARG A1100 -14.102 -11.607 -11.554 1.00 0.00 C +ATOM 2337 C ARG A1100 -12.724 -12.026 -12.092 1.00 0.00 C +ATOM 2338 O ARG A1100 -12.248 -13.106 -11.741 1.00 0.00 O +ATOM 2339 CB ARG A1100 -14.206 -11.620 -10.015 1.00 0.00 C +ATOM 2340 CG ARG A1100 -13.379 -10.510 -9.336 1.00 0.00 C +ATOM 2341 CD ARG A1100 -13.648 -10.356 -7.827 1.00 0.00 C +ATOM 2342 NE ARG A1100 -14.977 -9.797 -7.530 1.00 0.00 N +ATOM 2343 CZ ARG A1100 -15.345 -8.508 -7.432 1.00 0.00 C +ATOM 2344 NH1 ARG A1100 -14.474 -7.497 -7.568 1.00 0.00 N +ATOM 2345 NH2 ARG A1100 -16.631 -8.230 -7.188 1.00 0.00 N1+ +ATOM 2346 H ARG A1100 -15.194 -13.405 -11.611 1.00 0.00 H +ATOM 2347 HA ARG A1100 -14.325 -10.594 -11.895 1.00 0.00 H +ATOM 2348 HB3 ARG A1100 -13.913 -12.594 -9.621 1.00 0.00 H +ATOM 2349 HB2 ARG A1100 -15.254 -11.496 -9.741 1.00 0.00 H +ATOM 2350 HG3 ARG A1100 -13.668 -9.577 -9.824 1.00 0.00 H +ATOM 2351 HG2 ARG A1100 -12.314 -10.615 -9.528 1.00 0.00 H +ATOM 2352 HD3 ARG A1100 -12.842 -9.862 -7.289 1.00 0.00 H +ATOM 2353 HD2 ARG A1100 -13.707 -11.357 -7.406 1.00 0.00 H +ATOM 2354 HE ARG A1100 -15.707 -10.495 -7.415 1.00 0.00 H +ATOM 2355 HH12 ARG A1100 -14.782 -6.539 -7.493 1.00 0.00 H +ATOM 2356 HH11 ARG A1100 -13.490 -7.685 -7.716 1.00 0.00 H +ATOM 2357 HH22 ARG A1100 -16.952 -7.277 -7.103 1.00 0.00 H +ATOM 2358 HH21 ARG A1100 -17.299 -8.989 -7.116 1.00 0.00 H +ATOM 2359 N VAL A1101 -12.160 -11.197 -12.986 1.00 0.00 N +ATOM 2360 CA VAL A1101 -10.981 -11.516 -13.793 1.00 0.00 C +ATOM 2361 C VAL A1101 -9.865 -10.492 -13.522 1.00 0.00 C +ATOM 2362 O VAL A1101 -10.115 -9.289 -13.569 1.00 0.00 O +ATOM 2363 CB VAL A1101 -11.308 -11.461 -15.317 1.00 0.00 C +ATOM 2364 CG1 VAL A1101 -10.112 -11.810 -16.229 1.00 0.00 C +ATOM 2365 CG2 VAL A1101 -12.491 -12.368 -15.690 1.00 0.00 C +ATOM 2366 H VAL A1101 -12.613 -10.318 -13.203 1.00 0.00 H +ATOM 2367 HA VAL A1101 -10.610 -12.512 -13.552 1.00 0.00 H +ATOM 2368 HB VAL A1101 -11.611 -10.442 -15.564 1.00 0.00 H +ATOM 2369 HG11 VAL A1101 -10.392 -11.764 -17.282 1.00 0.00 H +ATOM 2370 HG12 VAL A1101 -9.272 -11.131 -16.096 1.00 0.00 H +ATOM 2371 HG13 VAL A1101 -9.752 -12.819 -16.031 1.00 0.00 H +ATOM 2372 HG21 VAL A1101 -12.677 -12.341 -16.762 1.00 0.00 H +ATOM 2373 HG22 VAL A1101 -12.309 -13.405 -15.405 1.00 0.00 H +ATOM 2374 HG23 VAL A1101 -13.409 -12.044 -15.206 1.00 0.00 H +ATOM 2375 N THR A1102 -8.648 -11.006 -13.292 1.00 0.00 N +ATOM 2376 CA THR A1102 -7.409 -10.248 -13.128 1.00 0.00 C +ATOM 2377 C THR A1102 -6.722 -10.128 -14.503 1.00 0.00 C +ATOM 2378 O THR A1102 -6.407 -11.154 -15.109 1.00 0.00 O +ATOM 2379 CB THR A1102 -6.469 -11.018 -12.155 1.00 0.00 C +ATOM 2380 CG2 THR A1102 -4.984 -10.614 -12.146 1.00 0.00 C +ATOM 2381 OG1 THR A1102 -6.955 -10.851 -10.839 1.00 0.00 O +ATOM 2382 H THR A1102 -8.536 -12.012 -13.323 1.00 0.00 H +ATOM 2383 HA THR A1102 -7.617 -9.253 -12.729 1.00 0.00 H +ATOM 2384 HB THR A1102 -6.519 -12.086 -12.375 1.00 0.00 H +ATOM 2385 HG21 THR A1102 -4.439 -11.162 -11.379 1.00 0.00 H +ATOM 2386 HG22 THR A1102 -4.497 -10.844 -13.093 1.00 0.00 H +ATOM 2387 HG23 THR A1102 -4.859 -9.550 -11.946 1.00 0.00 H +ATOM 2388 HG1 THR A1102 -7.866 -11.160 -10.804 1.00 0.00 H +ATOM 2389 N LEU A1103 -6.497 -8.883 -14.959 1.00 0.00 N +ATOM 2390 CA LEU A1103 -5.846 -8.593 -16.242 1.00 0.00 C +ATOM 2391 C LEU A1103 -4.351 -8.279 -16.090 1.00 0.00 C +ATOM 2392 O LEU A1103 -3.590 -8.608 -16.998 1.00 0.00 O +ATOM 2393 CB LEU A1103 -6.523 -7.388 -16.932 1.00 0.00 C +ATOM 2394 CG LEU A1103 -8.011 -7.563 -17.286 1.00 0.00 C +ATOM 2395 CD1 LEU A1103 -8.539 -6.261 -17.908 1.00 0.00 C +ATOM 2396 CD2 LEU A1103 -8.265 -8.764 -18.217 1.00 0.00 C +ATOM 2397 H LEU A1103 -6.797 -8.084 -14.417 1.00 0.00 H +ATOM 2398 HA LEU A1103 -5.926 -9.457 -16.904 1.00 0.00 H +ATOM 2399 HB3 LEU A1103 -5.980 -7.153 -17.849 1.00 0.00 H +ATOM 2400 HB2 LEU A1103 -6.417 -6.507 -16.300 1.00 0.00 H +ATOM 2401 HG LEU A1103 -8.575 -7.730 -16.366 1.00 0.00 H +ATOM 2402 HD11 LEU A1103 -9.531 -6.393 -18.340 1.00 0.00 H +ATOM 2403 HD12 LEU A1103 -8.601 -5.470 -17.161 1.00 0.00 H +ATOM 2404 HD13 LEU A1103 -7.880 -5.905 -18.700 1.00 0.00 H +ATOM 2405 HD21 LEU A1103 -9.013 -8.540 -18.975 1.00 0.00 H +ATOM 2406 HD22 LEU A1103 -7.362 -9.080 -18.739 1.00 0.00 H +ATOM 2407 HD23 LEU A1103 -8.633 -9.619 -17.654 1.00 0.00 H +ATOM 2408 N GLY A1104 -3.961 -7.612 -14.989 1.00 0.00 N +ATOM 2409 CA GLY A1104 -2.623 -7.056 -14.775 1.00 0.00 C +ATOM 2410 C GLY A1104 -2.284 -5.990 -15.825 1.00 0.00 C +ATOM 2411 O GLY A1104 -3.159 -5.268 -16.306 1.00 0.00 O +ATOM 2412 H GLY A1104 -4.646 -7.403 -14.274 1.00 0.00 H +ATOM 2413 HA3 GLY A1104 -1.891 -7.859 -14.827 1.00 0.00 H +ATOM 2414 HA2 GLY A1104 -2.565 -6.614 -13.780 1.00 0.00 H +ATOM 2415 N LYS A1105 -0.996 -5.922 -16.191 1.00 0.00 N +ATOM 2416 CA LYS A1105 -0.511 -5.217 -17.375 1.00 0.00 C +ATOM 2417 C LYS A1105 -0.978 -5.970 -18.633 1.00 0.00 C +ATOM 2418 O LYS A1105 -0.623 -7.136 -18.793 1.00 0.00 O +ATOM 2419 CB LYS A1105 1.023 -5.084 -17.272 1.00 0.00 C +ATOM 2420 CG LYS A1105 1.715 -4.506 -18.516 1.00 0.00 C +ATOM 2421 CD LYS A1105 3.135 -3.994 -18.213 1.00 0.00 C +ATOM 2422 CE LYS A1105 3.996 -3.743 -19.465 1.00 0.00 C +ATOM 2423 NZ LYS A1105 3.462 -2.666 -20.319 1.00 0.00 N1+ +ATOM 2424 H LYS A1105 -0.327 -6.542 -15.754 1.00 0.00 H +ATOM 2425 HA LYS A1105 -0.937 -4.211 -17.379 1.00 0.00 H +ATOM 2426 HB3 LYS A1105 1.472 -6.054 -17.052 1.00 0.00 H +ATOM 2427 HB2 LYS A1105 1.251 -4.451 -16.418 1.00 0.00 H +ATOM 2428 HG3 LYS A1105 1.111 -3.702 -18.939 1.00 0.00 H +ATOM 2429 HG2 LYS A1105 1.773 -5.289 -19.269 1.00 0.00 H +ATOM 2430 HD3 LYS A1105 3.647 -4.706 -17.566 1.00 0.00 H +ATOM 2431 HD2 LYS A1105 3.066 -3.076 -17.627 1.00 0.00 H +ATOM 2432 HE3 LYS A1105 4.081 -4.656 -20.056 1.00 0.00 H +ATOM 2433 HE2 LYS A1105 5.007 -3.469 -19.163 1.00 0.00 H +ATOM 2434 HZ1 LYS A1105 3.400 -1.809 -19.789 1.00 0.00 H +ATOM 2435 HZ2 LYS A1105 4.072 -2.532 -21.111 1.00 0.00 H +ATOM 2436 HZ3 LYS A1105 2.544 -2.928 -20.650 1.00 0.00 H +ATOM 2437 N SER A1106 -1.796 -5.309 -19.466 1.00 0.00 N +ATOM 2438 CA SER A1106 -2.462 -5.930 -20.609 1.00 0.00 C +ATOM 2439 C SER A1106 -1.936 -5.333 -21.924 1.00 0.00 C +ATOM 2440 O SER A1106 -1.758 -4.118 -22.013 1.00 0.00 O +ATOM 2441 CB SER A1106 -3.980 -5.735 -20.452 1.00 0.00 C +ATOM 2442 OG SER A1106 -4.678 -6.532 -21.383 1.00 0.00 O +ATOM 2443 H SER A1106 -2.038 -4.347 -19.278 1.00 0.00 H +ATOM 2444 HA SER A1106 -2.268 -7.003 -20.613 1.00 0.00 H +ATOM 2445 HB3 SER A1106 -4.264 -4.689 -20.585 1.00 0.00 H +ATOM 2446 HB2 SER A1106 -4.301 -6.027 -19.451 1.00 0.00 H +ATOM 2447 HG SER A1106 -4.713 -7.432 -21.040 1.00 0.00 H +ATOM 2448 N PHE A1107 -1.692 -6.209 -22.911 1.00 0.00 N +ATOM 2449 CA PHE A1107 -1.154 -5.862 -24.226 1.00 0.00 C +ATOM 2450 C PHE A1107 -2.291 -5.488 -25.193 1.00 0.00 C +ATOM 2451 O PHE A1107 -3.084 -6.356 -25.555 1.00 0.00 O +ATOM 2452 CB PHE A1107 -0.312 -7.055 -24.727 1.00 0.00 C +ATOM 2453 CG PHE A1107 0.362 -6.871 -26.075 1.00 0.00 C +ATOM 2454 CD1 PHE A1107 -0.252 -7.333 -27.258 1.00 0.00 C +ATOM 2455 CE1 PHE A1107 0.343 -7.087 -28.488 1.00 0.00 C +ATOM 2456 CZ PHE A1107 1.525 -6.364 -28.564 1.00 0.00 C +ATOM 2457 CE2 PHE A1107 2.120 -5.869 -27.411 1.00 0.00 C +ATOM 2458 CD2 PHE A1107 1.542 -6.104 -26.171 1.00 0.00 C +ATOM 2459 H PHE A1107 -1.866 -7.193 -22.752 1.00 0.00 H +ATOM 2460 HA PHE A1107 -0.484 -5.006 -24.123 1.00 0.00 H +ATOM 2461 HB3 PHE A1107 -0.923 -7.956 -24.753 1.00 0.00 H +ATOM 2462 HB2 PHE A1107 0.473 -7.267 -24.002 1.00 0.00 H +ATOM 2463 HD1 PHE A1107 -1.181 -7.882 -27.211 1.00 0.00 H +ATOM 2464 HE1 PHE A1107 -0.117 -7.454 -29.392 1.00 0.00 H +ATOM 2465 HZ PHE A1107 1.979 -6.176 -29.526 1.00 0.00 H +ATOM 2466 HE2 PHE A1107 3.031 -5.293 -27.479 1.00 0.00 H +ATOM 2467 HD2 PHE A1107 1.999 -5.699 -25.283 1.00 0.00 H +ATOM 2468 N LEU A1108 -2.354 -4.205 -25.588 1.00 0.00 N +ATOM 2469 CA LEU A1108 -3.397 -3.667 -26.463 1.00 0.00 C +ATOM 2470 C LEU A1108 -3.174 -4.072 -27.930 1.00 0.00 C +ATOM 2471 O LEU A1108 -2.251 -3.573 -28.574 1.00 0.00 O +ATOM 2472 CB LEU A1108 -3.496 -2.130 -26.313 1.00 0.00 C +ATOM 2473 CG LEU A1108 -4.330 -1.655 -25.099 1.00 0.00 C +ATOM 2474 CD1 LEU A1108 -3.700 -2.031 -23.742 1.00 0.00 C +ATOM 2475 CD2 LEU A1108 -4.630 -0.143 -25.191 1.00 0.00 C +ATOM 2476 H LEU A1108 -1.664 -3.546 -25.259 1.00 0.00 H +ATOM 2477 HA LEU A1108 -4.354 -4.086 -26.151 1.00 0.00 H +ATOM 2478 HB3 LEU A1108 -3.983 -1.734 -27.206 1.00 0.00 H +ATOM 2479 HB2 LEU A1108 -2.502 -1.679 -26.299 1.00 0.00 H +ATOM 2480 HG LEU A1108 -5.296 -2.160 -25.154 1.00 0.00 H +ATOM 2481 HD11 LEU A1108 -3.904 -1.289 -22.970 1.00 0.00 H +ATOM 2482 HD12 LEU A1108 -4.099 -2.980 -23.381 1.00 0.00 H +ATOM 2483 HD13 LEU A1108 -2.617 -2.132 -23.813 1.00 0.00 H +ATOM 2484 HD21 LEU A1108 -5.703 0.042 -25.131 1.00 0.00 H +ATOM 2485 HD22 LEU A1108 -4.156 0.426 -24.391 1.00 0.00 H +ATOM 2486 HD23 LEU A1108 -4.282 0.290 -26.130 1.00 0.00 H +ATOM 2487 N GLN A1109 -4.073 -4.936 -28.422 1.00 0.00 N +ATOM 2488 CA GLN A1109 -4.227 -5.316 -29.820 1.00 0.00 C +ATOM 2489 C GLN A1109 -5.336 -4.479 -30.467 1.00 0.00 C +ATOM 2490 O GLN A1109 -6.478 -4.523 -30.009 1.00 0.00 O +ATOM 2491 CB GLN A1109 -4.576 -6.820 -29.905 1.00 0.00 C +ATOM 2492 CG GLN A1109 -3.357 -7.760 -29.804 1.00 0.00 C +ATOM 2493 CD GLN A1109 -2.542 -7.936 -31.095 1.00 0.00 C +ATOM 2494 OE1 GLN A1109 -1.605 -8.729 -31.114 1.00 0.00 O +ATOM 2495 NE2 GLN A1109 -2.875 -7.228 -32.178 1.00 0.00 N +ATOM 2496 H GLN A1109 -4.791 -5.296 -27.804 1.00 0.00 H +ATOM 2497 HA GLN A1109 -3.292 -5.135 -30.354 1.00 0.00 H +ATOM 2498 HB3 GLN A1109 -5.126 -7.032 -30.822 1.00 0.00 H +ATOM 2499 HB2 GLN A1109 -5.274 -7.076 -29.108 1.00 0.00 H +ATOM 2500 HG3 GLN A1109 -3.703 -8.751 -29.511 1.00 0.00 H +ATOM 2501 HG2 GLN A1109 -2.697 -7.428 -29.003 1.00 0.00 H +ATOM 2502 HE22 GLN A1109 -2.348 -7.339 -33.033 1.00 0.00 H +ATOM 2503 HE21 GLN A1109 -3.653 -6.587 -32.156 1.00 0.00 H +ATOM 2504 N PHE A1110 -4.977 -3.769 -31.544 1.00 0.00 N +ATOM 2505 CA PHE A1110 -5.896 -3.016 -32.394 1.00 0.00 C +ATOM 2506 C PHE A1110 -6.281 -3.908 -33.581 1.00 0.00 C +ATOM 2507 O PHE A1110 -5.422 -4.212 -34.410 1.00 0.00 O +ATOM 2508 CB PHE A1110 -5.211 -1.713 -32.854 1.00 0.00 C +ATOM 2509 CG PHE A1110 -4.985 -0.694 -31.749 1.00 0.00 C +ATOM 2510 CD1 PHE A1110 -3.897 -0.833 -30.858 1.00 0.00 C +ATOM 2511 CE1 PHE A1110 -3.749 0.051 -29.797 1.00 0.00 C +ATOM 2512 CZ PHE A1110 -4.673 1.069 -29.601 1.00 0.00 C +ATOM 2513 CE2 PHE A1110 -5.763 1.201 -30.453 1.00 0.00 C +ATOM 2514 CD2 PHE A1110 -5.941 0.314 -31.507 1.00 0.00 C +ATOM 2515 H PHE A1110 -4.016 -3.789 -31.853 1.00 0.00 H +ATOM 2516 HA PHE A1110 -6.800 -2.749 -31.842 1.00 0.00 H +ATOM 2517 HB3 PHE A1110 -5.808 -1.239 -33.636 1.00 0.00 H +ATOM 2518 HB2 PHE A1110 -4.247 -1.939 -33.313 1.00 0.00 H +ATOM 2519 HD1 PHE A1110 -3.177 -1.626 -30.994 1.00 0.00 H +ATOM 2520 HE1 PHE A1110 -2.913 -0.057 -29.121 1.00 0.00 H +ATOM 2521 HZ PHE A1110 -4.549 1.756 -28.777 1.00 0.00 H +ATOM 2522 HE2 PHE A1110 -6.483 1.988 -30.289 1.00 0.00 H +ATOM 2523 HD2 PHE A1110 -6.805 0.411 -32.149 1.00 0.00 H +ATOM 2524 N SER A1111 -7.549 -4.344 -33.613 1.00 0.00 N +ATOM 2525 CA SER A1111 -8.070 -5.288 -34.603 1.00 0.00 C +ATOM 2526 C SER A1111 -9.567 -5.029 -34.832 1.00 0.00 C +ATOM 2527 O SER A1111 -10.220 -4.438 -33.975 1.00 0.00 O +ATOM 2528 CB SER A1111 -7.767 -6.728 -34.127 1.00 0.00 C +ATOM 2529 OG SER A1111 -8.171 -7.696 -35.075 1.00 0.00 O +ATOM 2530 H SER A1111 -8.201 -4.055 -32.897 1.00 0.00 H +ATOM 2531 HA SER A1111 -7.565 -5.118 -35.556 1.00 0.00 H +ATOM 2532 HB3 SER A1111 -8.270 -6.934 -33.180 1.00 0.00 H +ATOM 2533 HB2 SER A1111 -6.699 -6.855 -33.949 1.00 0.00 H +ATOM 2534 HG SER A1111 -7.878 -8.560 -34.772 1.00 0.00 H +ATOM 2535 N ALA A1112 -10.086 -5.457 -35.995 1.00 0.00 N +ATOM 2536 CA ALA A1112 -11.481 -5.267 -36.409 1.00 0.00 C +ATOM 2537 C ALA A1112 -12.524 -6.029 -35.566 1.00 0.00 C +ATOM 2538 O ALA A1112 -13.683 -5.611 -35.552 1.00 0.00 O +ATOM 2539 CB ALA A1112 -11.610 -5.646 -37.892 1.00 0.00 C +ATOM 2540 H ALA A1112 -9.491 -5.949 -36.648 1.00 0.00 H +ATOM 2541 HA ALA A1112 -11.709 -4.205 -36.309 1.00 0.00 H +ATOM 2542 HB1 ALA A1112 -12.625 -5.482 -38.256 1.00 0.00 H +ATOM 2543 HB2 ALA A1112 -10.943 -5.044 -38.509 1.00 0.00 H +ATOM 2544 HB3 ALA A1112 -11.362 -6.694 -38.060 1.00 0.00 H +ATOM 2545 N NME A1112A -12.098 -7.107 -34.888 1.00 0.00 N +ATOM 2546 CH3 NME A1112A -12.940 -7.937 -34.035 1.00 0.00 C +ATOM 2547 H NME A1112A -11.125 -7.369 -34.958 1.00 0.00 H +ATOM 2548 HH31 NME A1112A -12.470 -8.057 -33.059 1.00 0.00 H +ATOM 2549 HH32 NME A1112A -13.935 -7.519 -33.878 1.00 0.00 H +ATOM 2550 HH33 NME A1112A -13.052 -8.926 -34.479 1.00 0.00 H +TER 2551 NME A1112A +ATOM 2552 CH3 ACE C1114 -1.741 -26.007 -21.196 1.00 0.00 C +ATOM 2553 C ACE C1114 -2.031 -24.564 -21.593 1.00 0.00 C +ATOM 2554 O ACE C1114 -1.910 -23.670 -20.758 1.00 0.00 O +ATOM 2555 HH31 ACE C1114 -2.132 -26.711 -21.931 1.00 0.00 H +ATOM 2556 HH32 ACE C1114 -0.666 -26.161 -21.108 1.00 0.00 H +ATOM 2557 HH33 ACE C1114 -2.197 -26.233 -20.232 1.00 0.00 H +ATOM 2558 N MET C1115 -2.412 -24.360 -22.868 1.00 0.00 N +ATOM 2559 CA MET C1115 -2.678 -23.075 -23.537 1.00 0.00 C +ATOM 2560 C MET C1115 -1.389 -22.258 -23.792 1.00 0.00 C +ATOM 2561 O MET C1115 -0.334 -22.559 -23.233 1.00 0.00 O +ATOM 2562 CB MET C1115 -3.848 -22.315 -22.838 1.00 0.00 C +ATOM 2563 CG MET C1115 -3.511 -21.089 -21.964 1.00 0.00 C +ATOM 2564 SD MET C1115 -4.900 -20.524 -20.938 1.00 0.00 S +ATOM 2565 CE MET C1115 -4.696 -21.607 -19.500 1.00 0.00 C +ATOM 2566 H MET C1115 -2.482 -25.166 -23.471 1.00 0.00 H +ATOM 2567 HA MET C1115 -3.041 -23.370 -24.522 1.00 0.00 H +ATOM 2568 HB3 MET C1115 -4.460 -23.013 -22.266 1.00 0.00 H +ATOM 2569 HB2 MET C1115 -4.517 -21.961 -23.623 1.00 0.00 H +ATOM 2570 HG3 MET C1115 -3.223 -20.252 -22.597 1.00 0.00 H +ATOM 2571 HG2 MET C1115 -2.659 -21.281 -21.313 1.00 0.00 H +ATOM 2572 HE1 MET C1115 -5.511 -21.452 -18.793 1.00 0.00 H +ATOM 2573 HE2 MET C1115 -4.692 -22.653 -19.803 1.00 0.00 H +ATOM 2574 HE3 MET C1115 -3.755 -21.390 -18.996 1.00 0.00 H +ATOM 2575 N ALA C1116 -1.491 -21.248 -24.673 1.00 0.00 N +ATOM 2576 CA ALA C1116 -0.389 -20.355 -25.042 1.00 0.00 C +ATOM 2577 C ALA C1116 0.003 -19.395 -23.905 1.00 0.00 C +ATOM 2578 O ALA C1116 -0.762 -19.205 -22.960 1.00 0.00 O +ATOM 2579 CB ALA C1116 -0.776 -19.566 -26.305 1.00 0.00 C +ATOM 2580 H ALA C1116 -2.393 -21.021 -25.069 1.00 0.00 H +ATOM 2581 HA ALA C1116 0.480 -20.972 -25.279 1.00 0.00 H +ATOM 2582 HB1 ALA C1116 0.061 -18.970 -26.669 1.00 0.00 H +ATOM 2583 HB2 ALA C1116 -1.068 -20.235 -27.114 1.00 0.00 H +ATOM 2584 HB3 ALA C1116 -1.603 -18.881 -26.120 1.00 0.00 H +ATOM 2585 N HIS C1117 1.197 -18.801 -24.036 1.00 0.00 N +ATOM 2586 CA HIS C1117 1.731 -17.805 -23.108 1.00 0.00 C +ATOM 2587 C HIS C1117 1.266 -16.386 -23.470 1.00 0.00 C +ATOM 2588 O HIS C1117 0.988 -16.100 -24.635 1.00 0.00 O +ATOM 2589 CB HIS C1117 3.271 -17.888 -23.130 1.00 0.00 C +ATOM 2590 CG HIS C1117 3.829 -19.202 -22.640 1.00 0.00 C +ATOM 2591 ND1 HIS C1117 4.851 -19.874 -23.289 1.00 0.00 N +ATOM 2592 CE1 HIS C1117 5.092 -20.990 -22.596 1.00 0.00 C +ATOM 2593 NE2 HIS C1117 4.317 -21.121 -21.526 1.00 0.00 N +ATOM 2594 CD2 HIS C1117 3.509 -19.983 -21.550 1.00 0.00 C +ATOM 2595 H HIS C1117 1.768 -19.005 -24.842 1.00 0.00 H +ATOM 2596 HA HIS C1117 1.385 -18.027 -22.096 1.00 0.00 H +ATOM 2597 HB3 HIS C1117 3.696 -17.104 -22.502 1.00 0.00 H +ATOM 2598 HB2 HIS C1117 3.641 -17.700 -24.140 1.00 0.00 H +ATOM 2599 HE1 HIS C1117 5.842 -21.715 -22.878 1.00 0.00 H +ATOM 2600 HD2 HIS C1117 2.763 -19.816 -20.787 1.00 0.00 H +ATOM 2601 HD1 HIS C1117 5.323 -19.581 -24.132 1.00 0.00 H +ATOM 2602 N SER C1118 1.242 -15.515 -22.449 1.00 0.00 N +ATOM 2603 CA SER C1118 1.015 -14.075 -22.577 1.00 0.00 C +ATOM 2604 C SER C1118 2.255 -13.378 -23.192 1.00 0.00 C +ATOM 2605 O SER C1118 3.366 -13.856 -22.950 1.00 0.00 O +ATOM 2606 CB SER C1118 0.717 -13.536 -21.162 1.00 0.00 C +ATOM 2607 OG SER C1118 0.355 -12.174 -21.185 1.00 0.00 O +ATOM 2608 H SER C1118 1.490 -15.837 -21.525 1.00 0.00 H +ATOM 2609 HA SER C1118 0.134 -13.944 -23.203 1.00 0.00 H +ATOM 2610 HB3 SER C1118 1.586 -13.650 -20.512 1.00 0.00 H +ATOM 2611 HB2 SER C1118 -0.094 -14.089 -20.694 1.00 0.00 H +ATOM 2612 HG SER C1118 1.156 -11.647 -21.118 1.00 0.00 H +ATOM 2613 N PRO C1119 2.069 -12.254 -23.934 1.00 0.00 N +ATOM 2614 CA PRO C1119 3.186 -11.391 -24.389 1.00 0.00 C +ATOM 2615 C PRO C1119 4.176 -10.988 -23.263 1.00 0.00 C +ATOM 2616 O PRO C1119 3.700 -10.661 -22.176 1.00 0.00 O +ATOM 2617 CD PRO C1119 0.782 -11.740 -24.413 1.00 0.00 C +ATOM 2618 CG PRO C1119 1.139 -10.690 -25.455 1.00 0.00 C +ATOM 2619 CB PRO C1119 2.462 -10.152 -24.948 1.00 0.00 C +ATOM 2620 HD2 PRO C1119 0.242 -11.273 -23.590 1.00 0.00 H +ATOM 2621 HD3 PRO C1119 0.146 -12.508 -24.854 1.00 0.00 H +ATOM 2622 HG2 PRO C1119 0.378 -9.922 -25.578 1.00 0.00 H +ATOM 2623 HG3 PRO C1119 1.290 -11.171 -26.422 1.00 0.00 H +ATOM 2624 HB2 PRO C1119 2.272 -9.417 -24.164 1.00 0.00 H +ATOM 2625 HB3 PRO C1119 3.030 -9.653 -25.733 1.00 0.00 H +ATOM 2626 HA PRO C1119 3.652 -11.925 -25.214 1.00 0.00 H +ATOM 2627 N PRO C1120 5.508 -11.032 -23.521 1.00 0.00 N +ATOM 2628 CA PRO C1120 6.556 -10.666 -22.539 1.00 0.00 C +ATOM 2629 C PRO C1120 6.347 -9.330 -21.800 1.00 0.00 C +ATOM 2630 O PRO C1120 6.190 -8.293 -22.445 1.00 0.00 O +ATOM 2631 CD PRO C1120 6.119 -11.508 -24.767 1.00 0.00 C +ATOM 2632 CG PRO C1120 7.599 -11.685 -24.454 1.00 0.00 C +ATOM 2633 CB PRO C1120 7.847 -10.651 -23.374 1.00 0.00 C +ATOM 2634 HD2 PRO C1120 5.973 -10.754 -25.542 1.00 0.00 H +ATOM 2635 HD3 PRO C1120 5.711 -12.456 -25.116 1.00 0.00 H +ATOM 2636 HG2 PRO C1120 8.245 -11.570 -25.325 1.00 0.00 H +ATOM 2637 HG3 PRO C1120 7.766 -12.680 -24.040 1.00 0.00 H +ATOM 2638 HB2 PRO C1120 8.002 -9.676 -23.840 1.00 0.00 H +ATOM 2639 HB3 PRO C1120 8.734 -10.879 -22.781 1.00 0.00 H +ATOM 2640 HA PRO C1120 6.608 -11.484 -21.818 1.00 0.00 H +ATOM 2641 N GLY C1121 6.325 -9.404 -20.460 1.00 0.00 N +ATOM 2642 CA GLY C1121 6.126 -8.261 -19.566 1.00 0.00 C +ATOM 2643 C GLY C1121 4.641 -7.960 -19.298 1.00 0.00 C +ATOM 2644 O GLY C1121 4.357 -7.007 -18.575 1.00 0.00 O +ATOM 2645 H GLY C1121 6.451 -10.303 -20.017 1.00 0.00 H +ATOM 2646 HA3 GLY C1121 6.608 -7.368 -19.969 1.00 0.00 H +ATOM 2647 HA2 GLY C1121 6.613 -8.478 -18.616 1.00 0.00 H +ATOM 2648 N HIS C1122 3.708 -8.746 -19.861 1.00 0.00 N +ATOM 2649 CA HIS C1122 2.259 -8.599 -19.713 1.00 0.00 C +ATOM 2650 C HIS C1122 1.666 -9.892 -19.135 1.00 0.00 C +ATOM 2651 O HIS C1122 2.272 -10.959 -19.250 1.00 0.00 O +ATOM 2652 CB HIS C1122 1.617 -8.265 -21.081 1.00 0.00 C +ATOM 2653 CG HIS C1122 2.195 -7.064 -21.792 1.00 0.00 C +ATOM 2654 ND1 HIS C1122 3.376 -7.109 -22.514 1.00 0.00 N +ATOM 2655 CE1 HIS C1122 3.595 -5.886 -22.999 1.00 0.00 C +ATOM 2656 NE2 HIS C1122 2.644 -5.018 -22.675 1.00 0.00 N +ATOM 2657 CD2 HIS C1122 1.745 -5.768 -21.914 1.00 0.00 C +ATOM 2658 H HIS C1122 4.003 -9.523 -20.438 1.00 0.00 H +ATOM 2659 HA HIS C1122 2.034 -7.789 -19.017 1.00 0.00 H +ATOM 2660 HB3 HIS C1122 0.549 -8.086 -20.955 1.00 0.00 H +ATOM 2661 HB2 HIS C1122 1.684 -9.120 -21.754 1.00 0.00 H +ATOM 2662 HE1 HIS C1122 4.459 -5.629 -23.595 1.00 0.00 H +ATOM 2663 HD2 HIS C1122 0.857 -5.314 -21.503 1.00 0.00 H +ATOM 2664 HD1 HIS C1122 3.987 -7.908 -22.623 1.00 0.00 H +ATOM 2665 N HIS C1123 0.474 -9.760 -18.535 1.00 0.00 N +ATOM 2666 CA HIS C1123 -0.287 -10.835 -17.892 1.00 0.00 C +ATOM 2667 C HIS C1123 -1.557 -11.210 -18.684 1.00 0.00 C +ATOM 2668 O HIS C1123 -2.152 -12.245 -18.386 1.00 0.00 O +ATOM 2669 CB HIS C1123 -0.643 -10.411 -16.450 1.00 0.00 C +ATOM 2670 CG HIS C1123 0.495 -9.839 -15.639 1.00 0.00 C +ATOM 2671 ND1 HIS C1123 0.768 -8.466 -15.583 1.00 0.00 N +ATOM 2672 CE1 HIS C1123 1.826 -8.360 -14.791 1.00 0.00 C +ATOM 2673 NE2 HIS C1123 2.247 -9.537 -14.331 1.00 0.00 N +ATOM 2674 CD2 HIS C1123 1.416 -10.505 -14.861 1.00 0.00 C +ATOM 2675 H HIS C1123 0.054 -8.839 -18.485 1.00 0.00 H +ATOM 2676 HA HIS C1123 0.332 -11.732 -17.831 1.00 0.00 H +ATOM 2677 HB3 HIS C1123 -1.061 -11.258 -15.903 1.00 0.00 H +ATOM 2678 HB2 HIS C1123 -1.421 -9.653 -16.470 1.00 0.00 H +ATOM 2679 HE1 HIS C1123 2.300 -7.421 -14.547 1.00 0.00 H +ATOM 2680 HE2 HIS C1123 3.025 -9.702 -13.705 1.00 0.00 H +ATOM 2681 HD2 HIS C1123 1.549 -11.553 -14.644 1.00 0.00 H +ATOM 2682 N SER C1124 -1.942 -10.391 -19.679 1.00 0.00 N +ATOM 2683 CA SER C1124 -3.091 -10.614 -20.561 1.00 0.00 C +ATOM 2684 C SER C1124 -2.937 -9.830 -21.881 1.00 0.00 C +ATOM 2685 O SER C1124 -1.949 -9.119 -22.073 1.00 0.00 O +ATOM 2686 CB SER C1124 -4.408 -10.295 -19.806 1.00 0.00 C +ATOM 2687 OG SER C1124 -4.598 -8.908 -19.626 1.00 0.00 O +ATOM 2688 H SER C1124 -1.396 -9.567 -19.882 1.00 0.00 H +ATOM 2689 HA SER C1124 -3.100 -11.672 -20.830 1.00 0.00 H +ATOM 2690 HB3 SER C1124 -4.438 -10.786 -18.833 1.00 0.00 H +ATOM 2691 HB2 SER C1124 -5.270 -10.669 -20.355 1.00 0.00 H +ATOM 2692 HG SER C1124 -4.081 -8.639 -18.857 1.00 0.00 H +ATOM 2693 N VAL C1125 -3.946 -9.974 -22.754 1.00 0.00 N +ATOM 2694 CA VAL C1125 -4.143 -9.198 -23.979 1.00 0.00 C +ATOM 2695 C VAL C1125 -5.535 -8.541 -23.930 1.00 0.00 C +ATOM 2696 O VAL C1125 -6.478 -9.154 -23.431 1.00 0.00 O +ATOM 2697 CB VAL C1125 -4.036 -10.112 -25.244 1.00 0.00 C +ATOM 2698 CG1 VAL C1125 -4.670 -9.564 -26.544 1.00 0.00 C +ATOM 2699 CG2 VAL C1125 -2.570 -10.474 -25.528 1.00 0.00 C +ATOM 2700 H VAL C1125 -4.703 -10.605 -22.526 1.00 0.00 H +ATOM 2701 HA VAL C1125 -3.394 -8.409 -24.040 1.00 0.00 H +ATOM 2702 HB VAL C1125 -4.549 -11.048 -25.018 1.00 0.00 H +ATOM 2703 HG11 VAL C1125 -4.435 -10.205 -27.393 1.00 0.00 H +ATOM 2704 HG12 VAL C1125 -5.758 -9.518 -26.486 1.00 0.00 H +ATOM 2705 HG13 VAL C1125 -4.299 -8.567 -26.782 1.00 0.00 H +ATOM 2706 HG21 VAL C1125 -2.490 -11.215 -26.323 1.00 0.00 H +ATOM 2707 HG22 VAL C1125 -2.010 -9.598 -25.847 1.00 0.00 H +ATOM 2708 HG23 VAL C1125 -2.073 -10.882 -24.649 1.00 0.00 H +ATOM 2709 N THR C1126 -5.630 -7.318 -24.477 1.00 0.00 N +ATOM 2710 CA THR C1126 -6.879 -6.599 -24.719 1.00 0.00 C +ATOM 2711 C THR C1126 -7.104 -6.544 -26.239 1.00 0.00 C +ATOM 2712 O THR C1126 -6.272 -5.983 -26.947 1.00 0.00 O +ATOM 2713 CB THR C1126 -6.800 -5.131 -24.209 1.00 0.00 C +ATOM 2714 CG2 THR C1126 -8.006 -4.238 -24.569 1.00 0.00 C +ATOM 2715 OG1 THR C1126 -6.694 -5.126 -22.804 1.00 0.00 O +ATOM 2716 H THR C1126 -4.799 -6.890 -24.865 1.00 0.00 H +ATOM 2717 HA THR C1126 -7.722 -7.098 -24.238 1.00 0.00 H +ATOM 2718 HB THR C1126 -5.893 -4.659 -24.584 1.00 0.00 H +ATOM 2719 HG21 THR C1126 -7.937 -3.270 -24.072 1.00 0.00 H +ATOM 2720 HG22 THR C1126 -8.068 -4.040 -25.639 1.00 0.00 H +ATOM 2721 HG23 THR C1126 -8.944 -4.702 -24.261 1.00 0.00 H +ATOM 2722 HG1 THR C1126 -5.912 -5.627 -22.545 1.00 0.00 H +ATOM 2723 N GLY C1127 -8.238 -7.089 -26.702 1.00 0.00 N +ATOM 2724 CA GLY C1127 -8.700 -6.967 -28.079 1.00 0.00 C +ATOM 2725 C GLY C1127 -9.629 -5.753 -28.132 1.00 0.00 C +ATOM 2726 O GLY C1127 -10.771 -5.830 -27.678 1.00 0.00 O +ATOM 2727 H GLY C1127 -8.892 -7.492 -26.042 1.00 0.00 H +ATOM 2728 HA3 GLY C1127 -9.262 -7.862 -28.348 1.00 0.00 H +ATOM 2729 HA2 GLY C1127 -7.876 -6.875 -28.789 1.00 0.00 H +ATOM 2730 N ARG C1128 -9.131 -4.642 -28.695 1.00 0.00 N +ATOM 2731 CA ARG C1128 -9.858 -3.384 -28.845 1.00 0.00 C +ATOM 2732 C ARG C1128 -10.484 -3.329 -30.257 1.00 0.00 C +ATOM 2733 O ARG C1128 -9.717 -3.317 -31.223 1.00 0.00 O +ATOM 2734 CB ARG C1128 -8.856 -2.231 -28.611 1.00 0.00 C +ATOM 2735 CG ARG C1128 -9.461 -0.828 -28.801 1.00 0.00 C +ATOM 2736 CD ARG C1128 -8.546 0.287 -28.275 1.00 0.00 C +ATOM 2737 NE ARG C1128 -9.032 1.621 -28.670 1.00 0.00 N +ATOM 2738 CZ ARG C1128 -8.512 2.813 -28.321 1.00 0.00 C +ATOM 2739 NH1 ARG C1128 -7.442 2.919 -27.517 1.00 0.00 N +ATOM 2740 NH2 ARG C1128 -9.081 3.929 -28.793 1.00 0.00 N1+ +ATOM 2741 H ARG C1128 -8.186 -4.650 -29.058 1.00 0.00 H +ATOM 2742 HA ARG C1128 -10.603 -3.311 -28.055 1.00 0.00 H +ATOM 2743 HB3 ARG C1128 -8.002 -2.333 -29.283 1.00 0.00 H +ATOM 2744 HB2 ARG C1128 -8.451 -2.315 -27.600 1.00 0.00 H +ATOM 2745 HG3 ARG C1128 -10.372 -0.814 -28.200 1.00 0.00 H +ATOM 2746 HG2 ARG C1128 -9.775 -0.640 -29.829 1.00 0.00 H +ATOM 2747 HD3 ARG C1128 -7.497 0.113 -28.514 1.00 0.00 H +ATOM 2748 HD2 ARG C1128 -8.619 0.285 -27.186 1.00 0.00 H +ATOM 2749 HE ARG C1128 -9.844 1.619 -29.271 1.00 0.00 H +ATOM 2750 HH12 ARG C1128 -7.073 3.824 -27.265 1.00 0.00 H +ATOM 2751 HH11 ARG C1128 -7.006 2.086 -27.149 1.00 0.00 H +ATOM 2752 HH22 ARG C1128 -8.712 4.837 -28.547 1.00 0.00 H +ATOM 2753 HH21 ARG C1128 -9.887 3.875 -29.400 1.00 0.00 H +ATOM 2754 N PRO C1129 -11.838 -3.309 -30.368 1.00 0.00 N +ATOM 2755 CA PRO C1129 -12.531 -3.277 -31.670 1.00 0.00 C +ATOM 2756 C PRO C1129 -12.375 -1.921 -32.387 1.00 0.00 C +ATOM 2757 O PRO C1129 -13.041 -0.949 -32.030 1.00 0.00 O +ATOM 2758 CD PRO C1129 -12.801 -3.337 -29.262 1.00 0.00 C +ATOM 2759 CG PRO C1129 -14.164 -3.094 -29.897 1.00 0.00 C +ATOM 2760 CB PRO C1129 -13.988 -3.612 -31.314 1.00 0.00 C +ATOM 2761 HD2 PRO C1129 -12.605 -2.582 -28.500 1.00 0.00 H +ATOM 2762 HD3 PRO C1129 -12.775 -4.322 -28.795 1.00 0.00 H +ATOM 2763 HG2 PRO C1129 -14.374 -2.023 -29.923 1.00 0.00 H +ATOM 2764 HG3 PRO C1129 -14.976 -3.578 -29.356 1.00 0.00 H +ATOM 2765 HB2 PRO C1129 -14.714 -3.192 -32.010 1.00 0.00 H +ATOM 2766 HB3 PRO C1129 -14.120 -4.695 -31.323 1.00 0.00 H +ATOM 2767 HA PRO C1129 -12.152 -4.068 -32.318 1.00 0.00 H +ATOM 2768 N SER C1130 -11.453 -1.885 -33.361 1.00 0.00 N +ATOM 2769 CA SER C1130 -11.043 -0.683 -34.088 1.00 0.00 C +ATOM 2770 C SER C1130 -12.027 -0.234 -35.187 1.00 0.00 C +ATOM 2771 O SER C1130 -12.032 0.954 -35.509 1.00 0.00 O +ATOM 2772 CB SER C1130 -9.611 -0.896 -34.627 1.00 0.00 C +ATOM 2773 OG SER C1130 -9.562 -1.798 -35.717 1.00 0.00 O +ATOM 2774 H SER C1130 -10.942 -2.731 -33.576 1.00 0.00 H +ATOM 2775 HA SER C1130 -10.988 0.129 -33.360 1.00 0.00 H +ATOM 2776 HB3 SER C1130 -8.950 -1.258 -33.837 1.00 0.00 H +ATOM 2777 HB2 SER C1130 -9.198 0.055 -34.963 1.00 0.00 H +ATOM 2778 HG SER C1130 -9.706 -2.687 -35.384 1.00 0.00 H +ATOM 2779 N VAL C1131 -12.822 -1.167 -35.742 1.00 0.00 N +ATOM 2780 CA VAL C1131 -13.751 -0.898 -36.846 1.00 0.00 C +ATOM 2781 C VAL C1131 -15.173 -0.584 -36.340 1.00 0.00 C +ATOM 2782 O VAL C1131 -15.770 0.378 -36.823 1.00 0.00 O +ATOM 2783 CB VAL C1131 -13.799 -2.086 -37.855 1.00 0.00 C +ATOM 2784 CG1 VAL C1131 -14.909 -1.991 -38.926 1.00 0.00 C +ATOM 2785 CG2 VAL C1131 -12.442 -2.244 -38.564 1.00 0.00 C +ATOM 2786 H VAL C1131 -12.764 -2.123 -35.422 1.00 0.00 H +ATOM 2787 HA VAL C1131 -13.407 -0.020 -37.398 1.00 0.00 H +ATOM 2788 HB VAL C1131 -13.976 -3.004 -37.292 1.00 0.00 H +ATOM 2789 HG11 VAL C1131 -14.841 -2.816 -39.636 1.00 0.00 H +ATOM 2790 HG12 VAL C1131 -15.908 -2.032 -38.494 1.00 0.00 H +ATOM 2791 HG13 VAL C1131 -14.830 -1.063 -39.493 1.00 0.00 H +ATOM 2792 HG21 VAL C1131 -12.450 -3.092 -39.249 1.00 0.00 H +ATOM 2793 HG22 VAL C1131 -12.195 -1.355 -39.144 1.00 0.00 H +ATOM 2794 HG23 VAL C1131 -11.630 -2.407 -37.856 1.00 0.00 H +ATOM 2795 N ASN C1132 -15.685 -1.384 -35.387 1.00 0.00 N +ATOM 2796 CA ASN C1132 -17.015 -1.204 -34.804 1.00 0.00 C +ATOM 2797 C ASN C1132 -16.887 -0.434 -33.481 1.00 0.00 C +ATOM 2798 O ASN C1132 -16.400 -0.990 -32.497 1.00 0.00 O +ATOM 2799 CB ASN C1132 -17.695 -2.584 -34.621 1.00 0.00 C +ATOM 2800 CG ASN C1132 -19.192 -2.497 -34.291 1.00 0.00 C +ATOM 2801 OD1 ASN C1132 -19.621 -2.926 -33.225 1.00 0.00 O +ATOM 2802 ND2 ASN C1132 -19.998 -1.948 -35.203 1.00 0.00 N +ATOM 2803 H ASN C1132 -15.130 -2.141 -35.016 1.00 0.00 H +ATOM 2804 HA ASN C1132 -17.646 -0.602 -35.462 1.00 0.00 H +ATOM 2805 HB3 ASN C1132 -17.185 -3.174 -33.858 1.00 0.00 H +ATOM 2806 HB2 ASN C1132 -17.608 -3.154 -35.547 1.00 0.00 H +ATOM 2807 HD22 ASN C1132 -20.989 -1.878 -35.018 1.00 0.00 H +ATOM 2808 HD21 ASN C1132 -19.632 -1.595 -36.074 1.00 0.00 H +ATOM 2809 N GLY C1133 -17.340 0.831 -33.491 1.00 0.00 N +ATOM 2810 CA GLY C1133 -17.306 1.727 -32.333 1.00 0.00 C +ATOM 2811 C GLY C1133 -18.429 1.435 -31.321 1.00 0.00 C +ATOM 2812 O GLY C1133 -18.353 1.923 -30.195 1.00 0.00 O +ATOM 2813 H GLY C1133 -17.708 1.215 -34.349 1.00 0.00 H +ATOM 2814 HA3 GLY C1133 -17.409 2.754 -32.683 1.00 0.00 H +ATOM 2815 HA2 GLY C1133 -16.339 1.659 -31.831 1.00 0.00 H +ATOM 2816 N LEU C1134 -19.446 0.639 -31.701 1.00 0.00 N +ATOM 2817 CA LEU C1134 -20.528 0.184 -30.820 1.00 0.00 C +ATOM 2818 C LEU C1134 -20.131 -1.036 -29.967 1.00 0.00 C +ATOM 2819 O LEU C1134 -20.833 -1.333 -29.000 1.00 0.00 O +ATOM 2820 CB LEU C1134 -21.781 -0.134 -31.668 1.00 0.00 C +ATOM 2821 CG LEU C1134 -22.390 1.082 -32.405 1.00 0.00 C +ATOM 2822 CD1 LEU C1134 -23.546 0.642 -33.328 1.00 0.00 C +ATOM 2823 CD2 LEU C1134 -22.817 2.208 -31.439 1.00 0.00 C +ATOM 2824 H LEU C1134 -19.458 0.270 -32.640 1.00 0.00 H +ATOM 2825 HA LEU C1134 -20.771 0.983 -30.118 1.00 0.00 H +ATOM 2826 HB3 LEU C1134 -22.553 -0.568 -31.029 1.00 0.00 H +ATOM 2827 HB2 LEU C1134 -21.528 -0.908 -32.394 1.00 0.00 H +ATOM 2828 HG LEU C1134 -21.619 1.493 -33.058 1.00 0.00 H +ATOM 2829 HD11 LEU C1134 -23.389 1.002 -34.345 1.00 0.00 H +ATOM 2830 HD12 LEU C1134 -23.637 -0.443 -33.384 1.00 0.00 H +ATOM 2831 HD13 LEU C1134 -24.514 1.019 -32.996 1.00 0.00 H +ATOM 2832 HD21 LEU C1134 -23.752 2.684 -31.735 1.00 0.00 H +ATOM 2833 HD22 LEU C1134 -22.953 1.842 -30.421 1.00 0.00 H +ATOM 2834 HD23 LEU C1134 -22.060 2.992 -31.406 1.00 0.00 H +ATOM 2835 N ALA C1135 -19.025 -1.712 -30.323 1.00 0.00 N +ATOM 2836 CA ALA C1135 -18.468 -2.830 -29.571 1.00 0.00 C +ATOM 2837 C ALA C1135 -17.605 -2.347 -28.400 1.00 0.00 C +ATOM 2838 O ALA C1135 -16.831 -1.402 -28.552 1.00 0.00 O +ATOM 2839 CB ALA C1135 -17.663 -3.728 -30.519 1.00 0.00 C +ATOM 2840 H ALA C1135 -18.488 -1.403 -31.120 1.00 0.00 H +ATOM 2841 HA ALA C1135 -19.285 -3.419 -29.161 1.00 0.00 H +ATOM 2842 HB1 ALA C1135 -17.188 -4.550 -29.982 1.00 0.00 H +ATOM 2843 HB2 ALA C1135 -18.306 -4.169 -31.280 1.00 0.00 H +ATOM 2844 HB3 ALA C1135 -16.883 -3.168 -31.033 1.00 0.00 H +ATOM 2845 N LEU C1136 -17.745 -3.048 -27.266 1.00 0.00 N +ATOM 2846 CA LEU C1136 -16.940 -2.868 -26.060 1.00 0.00 C +ATOM 2847 C LEU C1136 -15.700 -3.781 -26.118 1.00 0.00 C +ATOM 2848 O LEU C1136 -15.640 -4.692 -26.947 1.00 0.00 O +ATOM 2849 CB LEU C1136 -17.809 -3.185 -24.821 1.00 0.00 C +ATOM 2850 CG LEU C1136 -19.105 -2.352 -24.684 1.00 0.00 C +ATOM 2851 CD1 LEU C1136 -19.952 -2.841 -23.490 1.00 0.00 C +ATOM 2852 CD2 LEU C1136 -18.830 -0.836 -24.620 1.00 0.00 C +ATOM 2853 H LEU C1136 -18.385 -3.830 -27.242 1.00 0.00 H +ATOM 2854 HA LEU C1136 -16.592 -1.836 -26.001 1.00 0.00 H +ATOM 2855 HB3 LEU C1136 -17.213 -3.019 -23.926 1.00 0.00 H +ATOM 2856 HB2 LEU C1136 -18.057 -4.246 -24.818 1.00 0.00 H +ATOM 2857 HG LEU C1136 -19.710 -2.530 -25.574 1.00 0.00 H +ATOM 2858 HD11 LEU C1136 -20.993 -2.983 -23.782 1.00 0.00 H +ATOM 2859 HD12 LEU C1136 -19.599 -3.796 -23.102 1.00 0.00 H +ATOM 2860 HD13 LEU C1136 -19.940 -2.141 -22.655 1.00 0.00 H +ATOM 2861 HD21 LEU C1136 -19.456 -0.328 -23.885 1.00 0.00 H +ATOM 2862 HD22 LEU C1136 -17.793 -0.619 -24.360 1.00 0.00 H +ATOM 2863 HD23 LEU C1136 -19.030 -0.369 -25.585 1.00 0.00 H +ATOM 2864 N ALA C1137 -14.723 -3.506 -25.238 1.00 0.00 N +ATOM 2865 CA ALA C1137 -13.437 -4.202 -25.198 1.00 0.00 C +ATOM 2866 C ALA C1137 -13.553 -5.686 -24.812 1.00 0.00 C +ATOM 2867 O ALA C1137 -14.307 -6.040 -23.904 1.00 0.00 O +ATOM 2868 CB ALA C1137 -12.494 -3.461 -24.240 1.00 0.00 C +ATOM 2869 H ALA C1137 -14.856 -2.777 -24.551 1.00 0.00 H +ATOM 2870 HA ALA C1137 -13.005 -4.139 -26.199 1.00 0.00 H +ATOM 2871 HB1 ALA C1137 -11.516 -3.942 -24.197 1.00 0.00 H +ATOM 2872 HB2 ALA C1137 -12.338 -2.431 -24.561 1.00 0.00 H +ATOM 2873 HB3 ALA C1137 -12.896 -3.435 -23.228 1.00 0.00 H +ATOM 2874 N GLU C1138 -12.765 -6.508 -25.519 1.00 0.00 N +ATOM 2875 CA GLU C1138 -12.608 -7.945 -25.306 1.00 0.00 C +ATOM 2876 C GLU C1138 -11.227 -8.200 -24.682 1.00 0.00 C +ATOM 2877 O GLU C1138 -10.336 -7.362 -24.815 1.00 0.00 O +ATOM 2878 CB GLU C1138 -12.777 -8.676 -26.655 1.00 0.00 C +ATOM 2879 CG GLU C1138 -14.129 -8.367 -27.351 1.00 0.00 C +ATOM 2880 CD GLU C1138 -14.363 -9.051 -28.708 1.00 0.00 C +ATOM 2881 OE1 GLU C1138 -13.569 -9.940 -29.092 1.00 0.00 O +ATOM 2882 OE2 GLU C1138 -15.365 -8.668 -29.354 1.00 0.00 O1- +ATOM 2883 H GLU C1138 -12.168 -6.119 -26.237 1.00 0.00 H +ATOM 2884 HA GLU C1138 -13.367 -8.309 -24.615 1.00 0.00 H +ATOM 2885 HB3 GLU C1138 -12.701 -9.751 -26.481 1.00 0.00 H +ATOM 2886 HB2 GLU C1138 -11.953 -8.416 -27.321 1.00 0.00 H +ATOM 2887 HG3 GLU C1138 -14.224 -7.293 -27.515 1.00 0.00 H +ATOM 2888 HG2 GLU C1138 -14.946 -8.646 -26.685 1.00 0.00 H +ATOM 2889 N TYR C1139 -11.083 -9.326 -23.967 1.00 0.00 N +ATOM 2890 CA TYR C1139 -9.888 -9.646 -23.179 1.00 0.00 C +ATOM 2891 C TYR C1139 -9.573 -11.142 -23.260 1.00 0.00 C +ATOM 2892 O TYR C1139 -10.484 -11.949 -23.438 1.00 0.00 O +ATOM 2893 CB TYR C1139 -10.087 -9.216 -21.709 1.00 0.00 C +ATOM 2894 CG TYR C1139 -10.331 -7.732 -21.511 1.00 0.00 C +ATOM 2895 CD1 TYR C1139 -9.246 -6.843 -21.360 1.00 0.00 C +ATOM 2896 CE1 TYR C1139 -9.482 -5.461 -21.221 1.00 0.00 C +ATOM 2897 CZ TYR C1139 -10.797 -4.961 -21.255 1.00 0.00 C +ATOM 2898 OH TYR C1139 -11.029 -3.622 -21.145 1.00 0.00 O +ATOM 2899 CE2 TYR C1139 -11.876 -5.849 -21.407 1.00 0.00 C +ATOM 2900 CD2 TYR C1139 -11.648 -7.230 -21.522 1.00 0.00 C +ATOM 2901 H TYR C1139 -11.849 -9.986 -23.901 1.00 0.00 H +ATOM 2902 HA TYR C1139 -9.031 -9.113 -23.590 1.00 0.00 H +ATOM 2903 HB3 TYR C1139 -9.208 -9.495 -21.126 1.00 0.00 H +ATOM 2904 HB2 TYR C1139 -10.921 -9.763 -21.267 1.00 0.00 H +ATOM 2905 HD1 TYR C1139 -8.232 -7.216 -21.355 1.00 0.00 H +ATOM 2906 HE1 TYR C1139 -8.652 -4.780 -21.097 1.00 0.00 H +ATOM 2907 HH TYR C1139 -11.970 -3.415 -21.124 1.00 0.00 H +ATOM 2908 HE2 TYR C1139 -12.883 -5.473 -21.451 1.00 0.00 H +ATOM 2909 HD2 TYR C1139 -12.487 -7.900 -21.648 1.00 0.00 H +ATOM 2910 N VAL C1140 -8.282 -11.480 -23.111 1.00 0.00 N +ATOM 2911 CA VAL C1140 -7.788 -12.854 -23.135 1.00 0.00 C +ATOM 2912 C VAL C1140 -6.689 -13.005 -22.072 1.00 0.00 C +ATOM 2913 O VAL C1140 -5.638 -12.376 -22.196 1.00 0.00 O +ATOM 2914 CB VAL C1140 -7.185 -13.246 -24.517 1.00 0.00 C +ATOM 2915 CG1 VAL C1140 -6.714 -14.712 -24.571 1.00 0.00 C +ATOM 2916 CG2 VAL C1140 -8.165 -12.993 -25.669 1.00 0.00 C +ATOM 2917 H VAL C1140 -7.584 -10.758 -22.986 1.00 0.00 H +ATOM 2918 HA VAL C1140 -8.597 -13.544 -22.897 1.00 0.00 H +ATOM 2919 HB VAL C1140 -6.312 -12.623 -24.716 1.00 0.00 H +ATOM 2920 HG11 VAL C1140 -6.331 -14.971 -25.559 1.00 0.00 H +ATOM 2921 HG12 VAL C1140 -5.912 -14.912 -23.860 1.00 0.00 H +ATOM 2922 HG13 VAL C1140 -7.536 -15.393 -24.347 1.00 0.00 H +ATOM 2923 HG21 VAL C1140 -7.768 -13.378 -26.606 1.00 0.00 H +ATOM 2924 HG22 VAL C1140 -9.119 -13.482 -25.479 1.00 0.00 H +ATOM 2925 HG23 VAL C1140 -8.354 -11.929 -25.817 1.00 0.00 H +ATOM 2926 N ILE C1141 -6.944 -13.862 -21.071 1.00 0.00 N +ATOM 2927 CA ILE C1141 -5.956 -14.287 -20.075 1.00 0.00 C +ATOM 2928 C ILE C1141 -5.330 -15.629 -20.499 1.00 0.00 C +ATOM 2929 O ILE C1141 -5.937 -16.384 -21.261 1.00 0.00 O +ATOM 2930 CB ILE C1141 -6.590 -14.454 -18.663 1.00 0.00 C +ATOM 2931 CG2 ILE C1141 -7.103 -13.094 -18.146 1.00 0.00 C +ATOM 2932 CG1 ILE C1141 -7.672 -15.560 -18.590 1.00 0.00 C +ATOM 2933 CD ILE C1141 -8.323 -15.721 -17.214 1.00 0.00 C +ATOM 2934 H ILE C1141 -7.829 -14.350 -21.050 1.00 0.00 H +ATOM 2935 HA ILE C1141 -5.153 -13.549 -20.006 1.00 0.00 H +ATOM 2936 HB ILE C1141 -5.791 -14.750 -17.982 1.00 0.00 H +ATOM 2937 HG21 ILE C1141 -7.393 -13.144 -17.096 1.00 0.00 H +ATOM 2938 HG22 ILE C1141 -6.331 -12.328 -18.221 1.00 0.00 H +ATOM 2939 HG23 ILE C1141 -7.969 -12.749 -18.712 1.00 0.00 H +ATOM 2940 HG13 ILE C1141 -7.260 -16.530 -18.868 1.00 0.00 H +ATOM 2941 HG12 ILE C1141 -8.444 -15.341 -19.325 1.00 0.00 H +ATOM 2942 HD1 ILE C1141 -8.878 -16.657 -17.153 1.00 0.00 H +ATOM 2943 HD2 ILE C1141 -7.580 -15.728 -16.421 1.00 0.00 H +ATOM 2944 HD3 ILE C1141 -9.018 -14.906 -17.019 1.00 0.00 H +ATOM 2945 N TYR C1142 -4.119 -15.889 -19.987 1.00 0.00 N +ATOM 2946 CA TYR C1142 -3.293 -17.047 -20.344 1.00 0.00 C +ATOM 2947 C TYR C1142 -2.944 -17.908 -19.115 1.00 0.00 C +ATOM 2948 O TYR C1142 -2.028 -18.728 -19.185 1.00 0.00 O +ATOM 2949 CB TYR C1142 -2.057 -16.542 -21.113 1.00 0.00 C +ATOM 2950 CG TYR C1142 -2.410 -15.788 -22.386 1.00 0.00 C +ATOM 2951 CD1 TYR C1142 -2.521 -14.382 -22.366 1.00 0.00 C +ATOM 2952 CE1 TYR C1142 -2.899 -13.684 -23.527 1.00 0.00 C +ATOM 2953 CZ TYR C1142 -3.163 -14.386 -24.718 1.00 0.00 C +ATOM 2954 OH TYR C1142 -3.538 -13.702 -25.837 1.00 0.00 O +ATOM 2955 CE2 TYR C1142 -3.054 -15.791 -24.746 1.00 0.00 C +ATOM 2956 CD2 TYR C1142 -2.685 -16.489 -23.580 1.00 0.00 C +ATOM 2957 H TYR C1142 -3.690 -15.217 -19.366 1.00 0.00 H +ATOM 2958 HA TYR C1142 -3.842 -17.710 -21.013 1.00 0.00 H +ATOM 2959 HB3 TYR C1142 -1.405 -17.373 -21.376 1.00 0.00 H +ATOM 2960 HB2 TYR C1142 -1.462 -15.897 -20.467 1.00 0.00 H +ATOM 2961 HD1 TYR C1142 -2.336 -13.834 -21.454 1.00 0.00 H +ATOM 2962 HE1 TYR C1142 -2.997 -12.610 -23.495 1.00 0.00 H +ATOM 2963 HH TYR C1142 -3.637 -14.262 -26.615 1.00 0.00 H +ATOM 2964 HE2 TYR C1142 -3.269 -16.337 -25.653 1.00 0.00 H +ATOM 2965 HD2 TYR C1142 -2.630 -17.567 -23.602 1.00 0.00 H +ATOM 2966 N ARG C1143 -3.710 -17.730 -18.027 1.00 0.00 N +ATOM 2967 CA ARG C1143 -3.694 -18.539 -16.812 1.00 0.00 C +ATOM 2968 C ARG C1143 -5.150 -18.810 -16.415 1.00 0.00 C +ATOM 2969 O ARG C1143 -5.994 -17.922 -16.549 1.00 0.00 O +ATOM 2970 CB ARG C1143 -2.976 -17.773 -15.677 1.00 0.00 C +ATOM 2971 CG ARG C1143 -1.465 -17.540 -15.889 1.00 0.00 C +ATOM 2972 CD ARG C1143 -0.577 -18.795 -15.758 1.00 0.00 C +ATOM 2973 NE ARG C1143 -0.495 -19.292 -14.370 1.00 0.00 N +ATOM 2974 CZ ARG C1143 0.407 -18.965 -13.425 1.00 0.00 C +ATOM 2975 NH1 ARG C1143 1.419 -18.117 -13.661 1.00 0.00 N +ATOM 2976 NH2 ARG C1143 0.289 -19.505 -12.205 1.00 0.00 N1+ +ATOM 2977 H ARG C1143 -4.453 -17.047 -18.068 1.00 0.00 H +ATOM 2978 HA ARG C1143 -3.209 -19.499 -16.996 1.00 0.00 H +ATOM 2979 HB3 ARG C1143 -3.125 -18.294 -14.730 1.00 0.00 H +ATOM 2980 HB2 ARG C1143 -3.458 -16.805 -15.547 1.00 0.00 H +ATOM 2981 HG3 ARG C1143 -1.174 -16.851 -15.095 1.00 0.00 H +ATOM 2982 HG2 ARG C1143 -1.247 -17.002 -16.811 1.00 0.00 H +ATOM 2983 HD3 ARG C1143 0.392 -18.668 -16.241 1.00 0.00 H +ATOM 2984 HD2 ARG C1143 -1.057 -19.614 -16.292 1.00 0.00 H +ATOM 2985 HE ARG C1143 -1.251 -19.910 -14.094 1.00 0.00 H +ATOM 2986 HH12 ARG C1143 2.078 -17.886 -12.931 1.00 0.00 H +ATOM 2987 HH11 ARG C1143 1.531 -17.711 -14.579 1.00 0.00 H +ATOM 2988 HH22 ARG C1143 0.944 -19.273 -11.472 1.00 0.00 H +ATOM 2989 HH21 ARG C1143 -0.454 -20.167 -12.010 1.00 0.00 H +ATOM 2990 N GLY C1144 -5.408 -20.015 -15.884 1.00 0.00 N +ATOM 2991 CA GLY C1144 -6.713 -20.397 -15.342 1.00 0.00 C +ATOM 2992 C GLY C1144 -6.971 -19.728 -13.982 1.00 0.00 C +ATOM 2993 O GLY C1144 -8.115 -19.427 -13.650 1.00 0.00 O +ATOM 2994 H GLY C1144 -4.660 -20.688 -15.788 1.00 0.00 H +ATOM 2995 HA3 GLY C1144 -6.714 -21.476 -15.206 1.00 0.00 H +ATOM 2996 HA2 GLY C1144 -7.511 -20.154 -16.044 1.00 0.00 H +ATOM 2997 N GLU C1145 -5.900 -19.459 -13.218 1.00 0.00 N +ATOM 2998 CA GLU C1145 -5.910 -18.798 -11.915 1.00 0.00 C +ATOM 2999 C GLU C1145 -6.158 -17.275 -11.993 1.00 0.00 C +ATOM 3000 O GLU C1145 -6.383 -16.667 -10.950 1.00 0.00 O +ATOM 3001 CB GLU C1145 -4.580 -19.100 -11.186 1.00 0.00 C +ATOM 3002 CG GLU C1145 -4.201 -20.598 -11.078 1.00 0.00 C +ATOM 3003 CD GLU C1145 -3.093 -21.050 -12.046 1.00 0.00 C +ATOM 3004 OE1 GLU C1145 -3.179 -20.719 -13.250 1.00 0.00 O +ATOM 3005 OE2 GLU C1145 -2.155 -21.723 -11.565 1.00 0.00 O1- +ATOM 3006 H GLU C1145 -4.987 -19.762 -13.536 1.00 0.00 H +ATOM 3007 HA GLU C1145 -6.723 -19.227 -11.326 1.00 0.00 H +ATOM 3008 HB3 GLU C1145 -4.648 -18.701 -10.173 1.00 0.00 H +ATOM 3009 HB2 GLU C1145 -3.768 -18.549 -11.657 1.00 0.00 H +ATOM 3010 HG3 GLU C1145 -5.076 -21.229 -11.234 1.00 0.00 H +ATOM 3011 HG2 GLU C1145 -3.878 -20.797 -10.054 1.00 0.00 H +ATOM 3012 N GLN C1146 -6.133 -16.682 -13.201 1.00 0.00 N +ATOM 3013 CA GLN C1146 -6.460 -15.272 -13.447 1.00 0.00 C +ATOM 3014 C GLN C1146 -7.967 -14.979 -13.614 1.00 0.00 C +ATOM 3015 O GLN C1146 -8.306 -13.846 -13.952 1.00 0.00 O +ATOM 3016 CB GLN C1146 -5.601 -14.725 -14.612 1.00 0.00 C +ATOM 3017 CG GLN C1146 -4.202 -14.274 -14.153 1.00 0.00 C +ATOM 3018 CD GLN C1146 -3.361 -13.699 -15.293 1.00 0.00 C +ATOM 3019 OE1 GLN C1146 -2.314 -14.248 -15.627 1.00 0.00 O +ATOM 3020 NE2 GLN C1146 -3.805 -12.590 -15.887 1.00 0.00 N +ATOM 3021 H GLN C1146 -5.952 -17.244 -14.020 1.00 0.00 H +ATOM 3022 HA GLN C1146 -6.181 -14.703 -12.558 1.00 0.00 H +ATOM 3023 HB3 GLN C1146 -6.092 -13.875 -15.086 1.00 0.00 H +ATOM 3024 HB2 GLN C1146 -5.507 -15.478 -15.395 1.00 0.00 H +ATOM 3025 HG3 GLN C1146 -3.673 -15.120 -13.716 1.00 0.00 H +ATOM 3026 HG2 GLN C1146 -4.285 -13.517 -13.372 1.00 0.00 H +ATOM 3027 HE22 GLN C1146 -3.284 -12.193 -16.659 1.00 0.00 H +ATOM 3028 HE21 GLN C1146 -4.669 -12.152 -15.592 1.00 0.00 H +ATOM 3029 N ALA C1147 -8.848 -15.959 -13.345 1.00 0.00 N +ATOM 3030 CA ALA C1147 -10.298 -15.766 -13.334 1.00 0.00 C +ATOM 3031 C ALA C1147 -10.989 -16.677 -12.313 1.00 0.00 C +ATOM 3032 O ALA C1147 -10.526 -17.789 -12.056 1.00 0.00 O +ATOM 3033 CB ALA C1147 -10.875 -15.975 -14.742 1.00 0.00 C +ATOM 3034 H ALA C1147 -8.521 -16.876 -13.071 1.00 0.00 H +ATOM 3035 HA ALA C1147 -10.513 -14.742 -13.026 1.00 0.00 H +ATOM 3036 HB1 ALA C1147 -11.966 -15.969 -14.734 1.00 0.00 H +ATOM 3037 HB2 ALA C1147 -10.562 -15.174 -15.409 1.00 0.00 H +ATOM 3038 HB3 ALA C1147 -10.550 -16.923 -15.174 1.00 0.00 H +ATOM 3039 N TYR C1148 -12.111 -16.169 -11.781 1.00 0.00 N +ATOM 3040 CA TYR C1148 -13.027 -16.858 -10.878 1.00 0.00 C +ATOM 3041 C TYR C1148 -14.458 -16.594 -11.392 1.00 0.00 C +ATOM 3042 O TYR C1148 -14.822 -15.422 -11.503 1.00 0.00 O +ATOM 3043 CB TYR C1148 -12.829 -16.290 -9.457 1.00 0.00 C +ATOM 3044 CG TYR C1148 -13.740 -16.888 -8.397 1.00 0.00 C +ATOM 3045 CD1 TYR C1148 -13.491 -18.185 -7.904 1.00 0.00 C +ATOM 3046 CE1 TYR C1148 -14.332 -18.742 -6.922 1.00 0.00 C +ATOM 3047 CZ TYR C1148 -15.428 -18.010 -6.432 1.00 0.00 C +ATOM 3048 OH TYR C1148 -16.241 -18.560 -5.485 1.00 0.00 O +ATOM 3049 CE2 TYR C1148 -15.682 -16.714 -6.922 1.00 0.00 C +ATOM 3050 CD2 TYR C1148 -14.836 -16.153 -7.900 1.00 0.00 C +ATOM 3051 H TYR C1148 -12.390 -15.231 -12.036 1.00 0.00 H +ATOM 3052 HA TYR C1148 -12.780 -17.917 -10.855 1.00 0.00 H +ATOM 3053 HB3 TYR C1148 -12.950 -15.205 -9.459 1.00 0.00 H +ATOM 3054 HB2 TYR C1148 -11.804 -16.471 -9.142 1.00 0.00 H +ATOM 3055 HD1 TYR C1148 -12.653 -18.755 -8.279 1.00 0.00 H +ATOM 3056 HE1 TYR C1148 -14.138 -19.732 -6.541 1.00 0.00 H +ATOM 3057 HH TYR C1148 -17.048 -18.053 -5.353 1.00 0.00 H +ATOM 3058 HE2 TYR C1148 -16.518 -16.142 -6.547 1.00 0.00 H +ATOM 3059 HD2 TYR C1148 -15.026 -15.155 -8.262 1.00 0.00 H +ATOM 3060 N PRO C1149 -15.237 -17.653 -11.719 1.00 0.00 N +ATOM 3061 CA PRO C1149 -16.600 -17.506 -12.265 1.00 0.00 C +ATOM 3062 C PRO C1149 -17.635 -17.176 -11.173 1.00 0.00 C +ATOM 3063 O PRO C1149 -18.391 -18.057 -10.776 1.00 0.00 O +ATOM 3064 CD PRO C1149 -14.854 -19.065 -11.624 1.00 0.00 C +ATOM 3065 CG PRO C1149 -16.083 -19.853 -12.058 1.00 0.00 C +ATOM 3066 CB PRO C1149 -16.832 -18.868 -12.944 1.00 0.00 C +ATOM 3067 HD2 PRO C1149 -14.546 -19.348 -10.617 1.00 0.00 H +ATOM 3068 HD3 PRO C1149 -14.028 -19.260 -12.307 1.00 0.00 H +ATOM 3069 HG2 PRO C1149 -16.688 -20.093 -11.184 1.00 0.00 H +ATOM 3070 HG3 PRO C1149 -15.831 -20.789 -12.550 1.00 0.00 H +ATOM 3071 HB2 PRO C1149 -17.882 -19.131 -13.071 1.00 0.00 H +ATOM 3072 HB3 PRO C1149 -16.388 -18.856 -13.940 1.00 0.00 H +ATOM 3073 HA PRO C1149 -16.643 -16.715 -13.009 1.00 0.00 H +ATOM 3074 N GLU C1150 -17.612 -15.927 -10.678 1.00 0.00 N +ATOM 3075 CA GLU C1150 -18.275 -15.490 -9.446 1.00 0.00 C +ATOM 3076 C GLU C1150 -19.806 -15.642 -9.408 1.00 0.00 C +ATOM 3077 O GLU C1150 -20.339 -15.966 -8.347 1.00 0.00 O +ATOM 3078 CB GLU C1150 -17.817 -14.055 -9.116 1.00 0.00 C +ATOM 3079 CG GLU C1150 -18.359 -13.516 -7.776 1.00 0.00 C +ATOM 3080 CD GLU C1150 -17.556 -12.315 -7.278 1.00 0.00 C +ATOM 3081 OE1 GLU C1150 -16.464 -12.552 -6.715 1.00 0.00 O +ATOM 3082 OE2 GLU C1150 -18.034 -11.176 -7.469 1.00 0.00 O1- +ATOM 3083 H GLU C1150 -16.962 -15.265 -11.076 1.00 0.00 H +ATOM 3084 HA GLU C1150 -17.891 -16.141 -8.659 1.00 0.00 H +ATOM 3085 HB3 GLU C1150 -18.125 -13.383 -9.919 1.00 0.00 H +ATOM 3086 HB2 GLU C1150 -16.728 -14.023 -9.118 1.00 0.00 H +ATOM 3087 HG3 GLU C1150 -18.316 -14.297 -7.015 1.00 0.00 H +ATOM 3088 HG2 GLU C1150 -19.412 -13.244 -7.870 1.00 0.00 H +ATOM 3089 N TYR C1151 -20.472 -15.425 -10.553 1.00 0.00 N +ATOM 3090 CA TYR C1151 -21.917 -15.598 -10.696 1.00 0.00 C +ATOM 3091 C TYR C1151 -22.219 -16.557 -11.853 1.00 0.00 C +ATOM 3092 O TYR C1151 -21.451 -16.623 -12.812 1.00 0.00 O +ATOM 3093 CB TYR C1151 -22.605 -14.240 -10.957 1.00 0.00 C +ATOM 3094 CG TYR C1151 -22.331 -13.140 -9.946 1.00 0.00 C +ATOM 3095 CD1 TYR C1151 -23.099 -13.042 -8.767 1.00 0.00 C +ATOM 3096 CE1 TYR C1151 -22.851 -12.002 -7.847 1.00 0.00 C +ATOM 3097 CZ TYR C1151 -21.836 -11.059 -8.105 1.00 0.00 C +ATOM 3098 OH TYR C1151 -21.585 -10.044 -7.230 1.00 0.00 O +ATOM 3099 CE2 TYR C1151 -21.070 -11.157 -9.280 1.00 0.00 C +ATOM 3100 CD2 TYR C1151 -21.316 -12.194 -10.196 1.00 0.00 C +ATOM 3101 H TYR C1151 -19.967 -15.160 -11.387 1.00 0.00 H +ATOM 3102 HA TYR C1151 -22.328 -16.033 -9.787 1.00 0.00 H +ATOM 3103 HB3 TYR C1151 -23.686 -14.382 -11.013 1.00 0.00 H +ATOM 3104 HB2 TYR C1151 -22.312 -13.875 -11.939 1.00 0.00 H +ATOM 3105 HD1 TYR C1151 -23.881 -13.760 -8.568 1.00 0.00 H +ATOM 3106 HE1 TYR C1151 -23.446 -11.927 -6.948 1.00 0.00 H +ATOM 3107 HH TYR C1151 -22.072 -10.118 -6.400 1.00 0.00 H +ATOM 3108 HE2 TYR C1151 -20.290 -10.436 -9.474 1.00 0.00 H +ATOM 3109 HD2 TYR C1151 -20.723 -12.253 -11.094 1.00 0.00 H +ATOM 3110 N LEU C1152 -23.378 -17.225 -11.749 1.00 0.00 N +ATOM 3111 CA LEU C1152 -23.997 -18.025 -12.799 1.00 0.00 C +ATOM 3112 C LEU C1152 -25.388 -17.428 -13.056 1.00 0.00 C +ATOM 3113 O LEU C1152 -26.306 -17.651 -12.265 1.00 0.00 O +ATOM 3114 CB LEU C1152 -24.033 -19.512 -12.361 1.00 0.00 C +ATOM 3115 CG LEU C1152 -24.774 -20.481 -13.317 1.00 0.00 C +ATOM 3116 CD1 LEU C1152 -24.141 -20.518 -14.717 1.00 0.00 C +ATOM 3117 CD2 LEU C1152 -24.860 -21.898 -12.720 1.00 0.00 C +ATOM 3118 H LEU C1152 -23.940 -17.095 -10.917 1.00 0.00 H +ATOM 3119 HA LEU C1152 -23.420 -17.951 -13.722 1.00 0.00 H +ATOM 3120 HB3 LEU C1152 -24.497 -19.576 -11.376 1.00 0.00 H +ATOM 3121 HB2 LEU C1152 -23.009 -19.862 -12.224 1.00 0.00 H +ATOM 3122 HG LEU C1152 -25.803 -20.139 -13.435 1.00 0.00 H +ATOM 3123 HD11 LEU C1152 -24.462 -21.395 -15.277 1.00 0.00 H +ATOM 3124 HD12 LEU C1152 -24.410 -19.639 -15.303 1.00 0.00 H +ATOM 3125 HD13 LEU C1152 -23.058 -20.573 -14.653 1.00 0.00 H +ATOM 3126 HD21 LEU C1152 -24.343 -22.639 -13.331 1.00 0.00 H +ATOM 3127 HD22 LEU C1152 -24.420 -21.945 -11.724 1.00 0.00 H +ATOM 3128 HD23 LEU C1152 -25.897 -22.221 -12.632 1.00 0.00 H +ATOM 3129 N ILE C1153 -25.501 -16.665 -14.153 1.00 0.00 N +ATOM 3130 CA ILE C1153 -26.745 -16.061 -14.620 1.00 0.00 C +ATOM 3131 C ILE C1153 -27.440 -17.061 -15.561 1.00 0.00 C +ATOM 3132 O ILE C1153 -26.857 -17.435 -16.578 1.00 0.00 O +ATOM 3133 CB ILE C1153 -26.497 -14.738 -15.412 1.00 0.00 C +ATOM 3134 CG2 ILE C1153 -27.814 -14.102 -15.919 1.00 0.00 C +ATOM 3135 CG1 ILE C1153 -25.688 -13.709 -14.584 1.00 0.00 C +ATOM 3136 CD ILE C1153 -25.264 -12.464 -15.380 1.00 0.00 C +ATOM 3137 H ILE C1153 -24.703 -16.547 -14.764 1.00 0.00 H +ATOM 3138 HA ILE C1153 -27.395 -15.839 -13.772 1.00 0.00 H +ATOM 3139 HB ILE C1153 -25.894 -14.973 -16.291 1.00 0.00 H +ATOM 3140 HG21 ILE C1153 -27.637 -13.158 -16.433 1.00 0.00 H +ATOM 3141 HG22 ILE C1153 -28.341 -14.740 -16.628 1.00 0.00 H +ATOM 3142 HG23 ILE C1153 -28.494 -13.898 -15.092 1.00 0.00 H +ATOM 3143 HG13 ILE C1153 -24.785 -14.168 -14.182 1.00 0.00 H +ATOM 3144 HG12 ILE C1153 -26.269 -13.397 -13.717 1.00 0.00 H +ATOM 3145 HD1 ILE C1153 -24.387 -11.998 -14.932 1.00 0.00 H +ATOM 3146 HD2 ILE C1153 -25.016 -12.710 -16.413 1.00 0.00 H +ATOM 3147 HD3 ILE C1153 -26.055 -11.714 -15.393 1.00 0.00 H +ATOM 3148 N THR C1154 -28.675 -17.449 -15.211 1.00 0.00 N +ATOM 3149 CA THR C1154 -29.563 -18.262 -16.042 1.00 0.00 C +ATOM 3150 C THR C1154 -30.629 -17.341 -16.660 1.00 0.00 C +ATOM 3151 O THR C1154 -31.164 -16.478 -15.962 1.00 0.00 O +ATOM 3152 CB THR C1154 -30.283 -19.349 -15.202 1.00 0.00 C +ATOM 3153 CG2 THR C1154 -31.214 -20.274 -16.009 1.00 0.00 C +ATOM 3154 OG1 THR C1154 -29.309 -20.168 -14.582 1.00 0.00 O +ATOM 3155 H THR C1154 -29.094 -17.067 -14.372 1.00 0.00 H +ATOM 3156 HA THR C1154 -29.001 -18.748 -16.841 1.00 0.00 H +ATOM 3157 HB THR C1154 -30.861 -18.876 -14.408 1.00 0.00 H +ATOM 3158 HG21 THR C1154 -31.628 -21.060 -15.378 1.00 0.00 H +ATOM 3159 HG22 THR C1154 -32.057 -19.733 -16.439 1.00 0.00 H +ATOM 3160 HG23 THR C1154 -30.678 -20.755 -16.829 1.00 0.00 H +ATOM 3161 HG1 THR C1154 -28.768 -19.612 -14.014 1.00 0.00 H +ATOM 3162 N TYR C1155 -30.893 -17.515 -17.964 1.00 0.00 N +ATOM 3163 CA TYR C1155 -31.692 -16.579 -18.754 1.00 0.00 C +ATOM 3164 C TYR C1155 -32.209 -17.232 -20.046 1.00 0.00 C +ATOM 3165 O TYR C1155 -31.766 -18.313 -20.428 1.00 0.00 O +ATOM 3166 CB TYR C1155 -30.848 -15.314 -19.064 1.00 0.00 C +ATOM 3167 CG TYR C1155 -29.718 -15.516 -20.061 1.00 0.00 C +ATOM 3168 CD1 TYR C1155 -28.524 -16.146 -19.659 1.00 0.00 C +ATOM 3169 CE1 TYR C1155 -27.522 -16.415 -20.606 1.00 0.00 C +ATOM 3170 CZ TYR C1155 -27.697 -16.051 -21.953 1.00 0.00 C +ATOM 3171 OH TYR C1155 -26.734 -16.361 -22.866 1.00 0.00 O +ATOM 3172 CE2 TYR C1155 -28.873 -15.393 -22.353 1.00 0.00 C +ATOM 3173 CD2 TYR C1155 -29.879 -15.123 -21.406 1.00 0.00 C +ATOM 3174 H TYR C1155 -30.435 -18.254 -18.483 1.00 0.00 H +ATOM 3175 HA TYR C1155 -32.563 -16.286 -18.169 1.00 0.00 H +ATOM 3176 HB3 TYR C1155 -30.438 -14.889 -18.147 1.00 0.00 H +ATOM 3177 HB2 TYR C1155 -31.511 -14.546 -19.465 1.00 0.00 H +ATOM 3178 HD1 TYR C1155 -28.384 -16.452 -18.633 1.00 0.00 H +ATOM 3179 HE1 TYR C1155 -26.626 -16.925 -20.299 1.00 0.00 H +ATOM 3180 HH TYR C1155 -26.940 -16.081 -23.765 1.00 0.00 H +ATOM 3181 HE2 TYR C1155 -29.014 -15.110 -23.385 1.00 0.00 H +ATOM 3182 HD2 TYR C1155 -30.787 -14.634 -21.719 1.00 0.00 H +ATOM 3183 N GLN C1156 -33.108 -16.503 -20.719 1.00 0.00 N +ATOM 3184 CA GLN C1156 -33.503 -16.709 -22.111 1.00 0.00 C +ATOM 3185 C GLN C1156 -33.254 -15.398 -22.872 1.00 0.00 C +ATOM 3186 O GLN C1156 -33.397 -14.327 -22.282 1.00 0.00 O +ATOM 3187 CB GLN C1156 -35.007 -17.049 -22.168 1.00 0.00 C +ATOM 3188 CG GLN C1156 -35.391 -18.407 -21.545 1.00 0.00 C +ATOM 3189 CD GLN C1156 -36.890 -18.489 -21.241 1.00 0.00 C +ATOM 3190 OE1 GLN C1156 -37.446 -17.602 -20.597 1.00 0.00 O +ATOM 3191 NE2 GLN C1156 -37.551 -19.562 -21.674 1.00 0.00 N +ATOM 3192 H GLN C1156 -33.445 -15.643 -20.306 1.00 0.00 H +ATOM 3193 HA GLN C1156 -32.917 -17.507 -22.568 1.00 0.00 H +ATOM 3194 HB3 GLN C1156 -35.346 -17.045 -23.206 1.00 0.00 H +ATOM 3195 HB2 GLN C1156 -35.554 -16.243 -21.679 1.00 0.00 H +ATOM 3196 HG3 GLN C1156 -34.870 -18.555 -20.600 1.00 0.00 H +ATOM 3197 HG2 GLN C1156 -35.079 -19.223 -22.199 1.00 0.00 H +ATOM 3198 HE22 GLN C1156 -38.539 -19.652 -21.487 1.00 0.00 H +ATOM 3199 HE21 GLN C1156 -37.083 -20.282 -22.212 1.00 0.00 H +ATOM 3200 N ILE C1157 -32.948 -15.487 -24.177 1.00 0.00 N +ATOM 3201 CA ILE C1157 -33.056 -14.342 -25.090 1.00 0.00 C +ATOM 3202 C ILE C1157 -34.533 -14.105 -25.478 1.00 0.00 C +ATOM 3203 O ILE C1157 -35.333 -15.041 -25.411 1.00 0.00 O +ATOM 3204 CB ILE C1157 -32.200 -14.518 -26.379 1.00 0.00 C +ATOM 3205 CG2 ILE C1157 -30.699 -14.363 -26.084 1.00 0.00 C +ATOM 3206 CG1 ILE C1157 -32.467 -15.809 -27.184 1.00 0.00 C +ATOM 3207 CD ILE C1157 -32.048 -15.704 -28.660 1.00 0.00 C +ATOM 3208 H ILE C1157 -32.861 -16.399 -24.609 1.00 0.00 H +ATOM 3209 HA ILE C1157 -32.705 -13.443 -24.578 1.00 0.00 H +ATOM 3210 HB ILE C1157 -32.458 -13.685 -27.032 1.00 0.00 H +ATOM 3211 HG21 ILE C1157 -30.102 -14.428 -26.994 1.00 0.00 H +ATOM 3212 HG22 ILE C1157 -30.494 -13.392 -25.638 1.00 0.00 H +ATOM 3213 HG23 ILE C1157 -30.344 -15.134 -25.401 1.00 0.00 H +ATOM 3214 HG13 ILE C1157 -33.516 -16.087 -27.145 1.00 0.00 H +ATOM 3215 HG12 ILE C1157 -31.937 -16.640 -26.720 1.00 0.00 H +ATOM 3216 HD1 ILE C1157 -32.554 -16.460 -29.259 1.00 0.00 H +ATOM 3217 HD2 ILE C1157 -32.296 -14.733 -29.087 1.00 0.00 H +ATOM 3218 HD3 ILE C1157 -30.975 -15.855 -28.777 1.00 0.00 H +ATOM 3219 N MET C1158 -34.871 -12.859 -25.851 1.00 0.00 N +ATOM 3220 CA MET C1158 -36.236 -12.454 -26.203 1.00 0.00 C +ATOM 3221 C MET C1158 -36.332 -12.066 -27.683 1.00 0.00 C +ATOM 3222 O MET C1158 -35.431 -11.415 -28.209 1.00 0.00 O +ATOM 3223 CB MET C1158 -36.689 -11.277 -25.317 1.00 0.00 C +ATOM 3224 CG MET C1158 -36.672 -11.606 -23.818 1.00 0.00 C +ATOM 3225 SD MET C1158 -37.449 -10.358 -22.759 1.00 0.00 S +ATOM 3226 CE MET C1158 -39.199 -10.718 -23.061 1.00 0.00 C +ATOM 3227 H MET C1158 -34.172 -12.129 -25.875 1.00 0.00 H +ATOM 3228 HA MET C1158 -36.932 -13.278 -26.032 1.00 0.00 H +ATOM 3229 HB3 MET C1158 -37.695 -10.972 -25.608 1.00 0.00 H +ATOM 3230 HB2 MET C1158 -36.053 -10.410 -25.496 1.00 0.00 H +ATOM 3231 HG3 MET C1158 -35.640 -11.723 -23.490 1.00 0.00 H +ATOM 3232 HG2 MET C1158 -37.160 -12.564 -23.635 1.00 0.00 H +ATOM 3233 HE1 MET C1158 -39.824 -10.092 -22.425 1.00 0.00 H +ATOM 3234 HE2 MET C1158 -39.462 -10.520 -24.100 1.00 0.00 H +ATOM 3235 HE3 MET C1158 -39.417 -11.762 -22.836 1.00 0.00 H +ATOM 3236 N ARG C1159 -37.458 -12.452 -28.304 1.00 0.00 N +ATOM 3237 CA ARG C1159 -37.824 -12.130 -29.683 1.00 0.00 C +ATOM 3238 C ARG C1159 -38.222 -10.637 -29.786 1.00 0.00 C +ATOM 3239 O ARG C1159 -39.163 -10.253 -29.089 1.00 0.00 O +ATOM 3240 CB ARG C1159 -39.002 -13.053 -30.066 1.00 0.00 C +ATOM 3241 CG ARG C1159 -39.425 -12.949 -31.547 1.00 0.00 C +ATOM 3242 CD ARG C1159 -40.683 -13.765 -31.903 1.00 0.00 C +ATOM 3243 NE ARG C1159 -40.475 -15.226 -31.864 1.00 0.00 N +ATOM 3244 CZ ARG C1159 -40.040 -16.020 -32.863 1.00 0.00 C +ATOM 3245 NH1 ARG C1159 -39.693 -15.533 -34.065 1.00 0.00 N +ATOM 3246 NH2 ARG C1159 -39.951 -17.339 -32.650 1.00 0.00 N1+ +ATOM 3247 H ARG C1159 -38.148 -12.974 -27.785 1.00 0.00 H +ATOM 3248 HA ARG C1159 -36.987 -12.389 -30.327 1.00 0.00 H +ATOM 3249 HB3 ARG C1159 -39.861 -12.839 -29.427 1.00 0.00 H +ATOM 3250 HB2 ARG C1159 -38.726 -14.087 -29.854 1.00 0.00 H +ATOM 3251 HG3 ARG C1159 -38.583 -13.337 -32.123 1.00 0.00 H +ATOM 3252 HG2 ARG C1159 -39.552 -11.919 -31.882 1.00 0.00 H +ATOM 3253 HD3 ARG C1159 -41.152 -13.417 -32.824 1.00 0.00 H +ATOM 3254 HD2 ARG C1159 -41.423 -13.591 -31.121 1.00 0.00 H +ATOM 3255 HE ARG C1159 -40.668 -15.659 -30.973 1.00 0.00 H +ATOM 3256 HH12 ARG C1159 -39.368 -16.148 -34.796 1.00 0.00 H +ATOM 3257 HH11 ARG C1159 -39.752 -14.541 -34.241 1.00 0.00 H +ATOM 3258 HH22 ARG C1159 -39.603 -17.954 -33.372 1.00 0.00 H +ATOM 3259 HH21 ARG C1159 -40.213 -17.734 -31.758 1.00 0.00 H +ATOM 3260 N PRO C1160 -37.520 -9.824 -30.616 1.00 0.00 N +ATOM 3261 CA PRO C1160 -37.869 -8.406 -30.850 1.00 0.00 C +ATOM 3262 C PRO C1160 -39.325 -8.168 -31.293 1.00 0.00 C +ATOM 3263 O PRO C1160 -39.727 -8.617 -32.367 1.00 0.00 O +ATOM 3264 CD PRO C1160 -36.304 -10.177 -31.353 1.00 0.00 C +ATOM 3265 CG PRO C1160 -35.657 -8.841 -31.694 1.00 0.00 C +ATOM 3266 CB PRO C1160 -36.855 -7.940 -31.910 1.00 0.00 C +ATOM 3267 HD2 PRO C1160 -36.581 -10.719 -32.258 1.00 0.00 H +ATOM 3268 HD3 PRO C1160 -35.612 -10.790 -30.781 1.00 0.00 H +ATOM 3269 HG2 PRO C1160 -34.983 -8.877 -32.549 1.00 0.00 H +ATOM 3270 HG3 PRO C1160 -35.088 -8.484 -30.835 1.00 0.00 H +ATOM 3271 HB2 PRO C1160 -37.236 -8.092 -32.921 1.00 0.00 H +ATOM 3272 HB3 PRO C1160 -36.601 -6.884 -31.811 1.00 0.00 H +ATOM 3273 HA PRO C1160 -37.670 -7.873 -29.918 1.00 0.00 H +ATOM 3274 N GLU C1161 -40.081 -7.490 -30.419 1.00 0.00 N +ATOM 3275 CA GLU C1161 -41.491 -7.147 -30.593 1.00 0.00 C +ATOM 3276 C GLU C1161 -41.666 -5.884 -31.460 1.00 0.00 C +ATOM 3277 O GLU C1161 -40.749 -5.066 -31.556 1.00 0.00 O +ATOM 3278 CB GLU C1161 -42.108 -6.985 -29.186 1.00 0.00 C +ATOM 3279 CG GLU C1161 -41.554 -5.804 -28.354 1.00 0.00 C +ATOM 3280 CD GLU C1161 -41.903 -5.936 -26.869 1.00 0.00 C +ATOM 3281 OE1 GLU C1161 -41.049 -6.473 -26.129 1.00 0.00 O +ATOM 3282 OE2 GLU C1161 -43.013 -5.498 -26.494 1.00 0.00 O1- +ATOM 3283 H GLU C1161 -39.666 -7.172 -29.555 1.00 0.00 H +ATOM 3284 HA GLU C1161 -41.992 -7.979 -31.093 1.00 0.00 H +ATOM 3285 HB3 GLU C1161 -41.963 -7.919 -28.639 1.00 0.00 H +ATOM 3286 HB2 GLU C1161 -43.189 -6.876 -29.279 1.00 0.00 H +ATOM 3287 HG3 GLU C1161 -41.945 -4.860 -28.736 1.00 0.00 H +ATOM 3288 HG2 GLU C1161 -40.470 -5.737 -28.453 1.00 0.00 H +ATOM 3289 N NME C1161A -42.859 -5.756 -32.058 1.00 0.00 N +ATOM 3290 CH3 NME C1161A -43.220 -4.631 -32.909 1.00 0.00 C +ATOM 3291 H NME C1161A -43.557 -6.474 -31.928 1.00 0.00 H +ATOM 3292 HH31 NME C1161A -44.295 -4.460 -32.859 1.00 0.00 H +ATOM 3293 HH32 NME C1161A -42.721 -3.708 -32.608 1.00 0.00 H +ATOM 3294 HH33 NME C1161A -42.957 -4.842 -33.946 1.00 0.00 H +TER 3295 NME C1161A +CONECT 3296 2027 2153 2203 2068 +CONECT 1 4 5 6 +CONECT 34 35 +CONECT 35 34 44 45 46 +CONECT 72 73 +CONECT 73 72 82 83 84 +CONECT 539 540 +CONECT 540 539 549 550 551 +CONECT 651 652 +CONECT 652 651 661 662 663 +CONECT 711 712 +CONECT 712 711 721 722 723 +CONECT 1420 1421 +CONECT 1421 1420 1430 1431 1432 +CONECT 1439 1440 +CONECT 1440 1439 1449 1450 1451 +CONECT 1623 1624 +CONECT 1624 1623 1633 1634 1635 +CONECT 1717 1718 +CONECT 1718 1717 1727 1728 1729 +CONECT 1967 1968 +CONECT 1968 1967 1977 1978 1979 +CONECT 2185 2186 +CONECT 2186 2185 2195 2196 2197 +CONECT 2545 2546 +CONECT 2546 2545 2548 2549 2550 +CONECT 2552 2555 2556 2557 +CONECT 2932 2933 +CONECT 2933 2932 2942 2943 2944 +CONECT 3135 3136 +CONECT 3136 3135 3145 3146 3147 +CONECT 3206 3207 +CONECT 3207 3206 3216 3217 3218 +CONECT 3289 3290 +CONECT 3290 3289 3292 3293 3294 +CONECT 4 1 +CONECT 5 1 +CONECT 6 1 +CONECT 44 35 +CONECT 45 35 +CONECT 46 35 +CONECT 82 73 +CONECT 83 73 +CONECT 84 73 +CONECT 549 540 +CONECT 550 540 +CONECT 551 540 +CONECT 661 652 +CONECT 662 652 +CONECT 663 652 +CONECT 721 712 +CONECT 722 712 +CONECT 723 712 +CONECT 1430 1421 +CONECT 1431 1421 +CONECT 1432 1421 +CONECT 1449 1440 +CONECT 1450 1440 +CONECT 1451 1440 +CONECT 1633 1624 +CONECT 1634 1624 +CONECT 1635 1624 +CONECT 1727 1718 +CONECT 1728 1718 +CONECT 1729 1718 +CONECT 1977 1968 +CONECT 1978 1968 +CONECT 1979 1968 +CONECT 2195 2186 +CONECT 2196 2186 +CONECT 2197 2186 +CONECT 2548 2546 +CONECT 2549 2546 +CONECT 2550 2546 +CONECT 2555 2552 +CONECT 2556 2552 +CONECT 2557 2552 +CONECT 2942 2933 +CONECT 2943 2933 +CONECT 2944 2933 +CONECT 3145 3136 +CONECT 3146 3136 +CONECT 3147 3136 +CONECT 3216 3207 +CONECT 3217 3207 +CONECT 3218 3207 +CONECT 3292 3290 +CONECT 3293 3290 +CONECT 3294 3290 +CONECT 3297 3298 3299 3300 +CONECT 3297 3298 +CONECT 3298 3297 3301 3322 +CONECT 3298 3297 +CONECT 3299 3297 3302 3323 +CONECT 3299 3302 +CONECT 3300 3297 3304 3306 +CONECT 3300 3306 +CONECT 3301 3298 3303 3324 +CONECT 3301 3303 +CONECT 3302 3299 3303 3325 +CONECT 3302 3299 +CONECT 3303 3301 3302 3314 +CONECT 3303 3301 +CONECT 3304 3300 3305 3326 +CONECT 3305 3304 3308 3313 +CONECT 3305 3313 +CONECT 3306 3300 3307 +CONECT 3306 3300 +CONECT 3307 3306 3308 3312 +CONECT 3307 3308 +CONECT 3308 3305 3307 3309 +CONECT 3308 3307 +CONECT 3309 3308 3310 3327 +CONECT 3309 3310 +CONECT 3310 3309 3311 3318 +CONECT 3310 3309 +CONECT 3311 3310 3312 3328 +CONECT 3311 3312 +CONECT 3312 3307 3311 3329 +CONECT 3312 3311 +CONECT 3313 3305 +CONECT 3313 3305 +CONECT 3314 3303 3315 3316 3317 +CONECT 3315 3314 3330 3331 3332 +CONECT 3316 3314 3333 3334 3335 +CONECT 3317 3314 3319 +CONECT 3318 3310 +CONECT 3319 3317 3320 3336 3337 +CONECT 3320 3319 3321 3338 3339 +CONECT 3321 3320 3340 +CONECT 3322 3298 +CONECT 3323 3299 +CONECT 3324 3301 +CONECT 3325 3302 +CONECT 3326 3304 +CONECT 3327 3309 +CONECT 3328 3311 +CONECT 3329 3312 +CONECT 3330 3315 +CONECT 3331 3315 +CONECT 3332 3315 +CONECT 3333 3316 +CONECT 3334 3316 +CONECT 3335 3316 +CONECT 3336 3319 +CONECT 3337 3319 +CONECT 3338 3320 +CONECT 3339 3320 +CONECT 3340 3321 +END diff --git a/maize/steps/mai/md_sim/icolos_gmx.py b/maize/steps/mai/md_sim/icolos_gmx.py new file mode 100644 index 0000000..8d73239 --- /dev/null +++ b/maize/steps/mai/md_sim/icolos_gmx.py @@ -0,0 +1,185 @@ +"""Legacy icolos support for standard GROAMCS MD """ + +# pylint: disable=import-outside-toplevel, import-error +from pathlib import Path +from typing import Annotated, ParamSpec, TypeVar + +from maize.core.node import Node +from maize.core.interface import Input, FileParameter, Parameter, Suffix +from maize.utilities.chem import IsomerCollection, convert +from maize.utilities.io import sendtree +from maize.steps.mai.misc.icolos import _patch_icolos_conf as patch_icolos + + +_T = TypeVar("_T") +_P = ParamSpec("_P") + + +try: + from maize.utilities.utilities import deprecated +except ImportError: + from collections.abc import Callable + from typing import Any + + def deprecated(_: str | None = None) -> Callable[[Any], Any]: # type: ignore + def inner(obj: Any) -> Any: + return obj + return inner + + +def pdbformat(atomline: str) -> str: + """Converts a non-standard pdb line into standard format""" + fields = atomline.split() + formated = "%-6s%5d %4s %1s%6d%1s %8.3f%8.3f%8.3f%6.2f%6.2f %4s%2s\n" % ( + fields[0], + int(fields[1]), + fields[2], + fields[3], + int(fields[4]), + "", + float(fields[5]), + float(fields[6]), + float(fields[7]), + float(fields[8]), + float(fields[9]), + "", + fields[10], + ) + + return formated + + +def file_fieldreplace( + file_path: Path, search_str: str, replace_str: str, field_delimiter: str, displace: int +) -> None: + """Replaces text in a file: + Looks for matching string in file and exchanges the same field or a field next to it + as defined by 'displace' with replacement string""" + + with open(file_path, "r") as file: + lines = file.readlines() + + with open(file_path, "w") as file: + for line in lines: + if search_str in line: + fields = line.split(field_delimiter) + for i, field in enumerate(fields): + if search_str in field: + fields[i + displace] = replace_str + line = field_delimiter.join(fields) + file.write(line) + + +@deprecated() +class IcolosGMX_MD(Node): + """ + Running MD simulations with GROMACS through a series of simulation steps as + defined in mdp simulation input files. + Simulations are carried out through Icolos and each system is submitted + as a seperate job through SLURM + """ + + # required_callables = ["icolos"] + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules to send to Icolos""" + + target: FileParameter[Annotated[Path, Suffix(".pdb")]] = FileParameter() + """Target protein structure""" + + configuration: FileParameter[Annotated[Path, Suffix(".json")]] = FileParameter() + """Icolos template file""" + + submission: FileParameter[Annotated[Path, Suffix(".sh")]] = FileParameter() + """Template shell script to submit job to slurm""" + + mdps: FileParameter[Path] = FileParameter() + """Folder containing mdp files for Gromacs""" + + replicas: Parameter[int] = Parameter(default=1) + """Number of replicas to run for each system""" + + out: FileParameter[Path] = FileParameter() + """Path to folder that contains all system subfolders with MD trajectories""" + + def run(self) -> None: + mols = self.inp.receive() + + for mol in mols: + for iso in mol.molecules: + if iso is not None: + self.logger.info("Preparing mol %s for MD", iso) + + # generate subfolders + moldir = Path(iso.inchi if iso.name is None else iso.name) + moldir.mkdir(parents=True, exist_ok=False) + + moldir_out = moldir / "output" + moldir_out.mkdir(parents=True, exist_ok=True) + + # convert ligand sdf into pdb format + iso.to_sdf(moldir / "mol.sdf") + convert(moldir / "mol.sdf", moldir / "mol.pdb", ["-m"]) + + # generate complex structure + with open(self.target.value, "r") as file: + complex_lines = [] + for line in file: + if "ATOM" in line or "HETATM" in line: + complex_lines.append(line) + + # fix ligand format + with open(moldir / "mol1.pdb", "r") as file: + for i, line in enumerate(file): + if "HETATM" in line: + pdb_fields = line.split() + pdb_fields[2] += str(i) + pdb_fields[3] = "MOL" + line = " ".join(pdb_fields) + line = pdbformat(line) + complex_lines.append(line) + + complex_dir = moldir / "complex.pdb" + with open(complex_dir, "w") as file: + for line in complex_lines: + file.write(line) + + # prepare json file + mdp_dir = self.mdps.value + global_vars = { + "file path": moldir.absolute().as_posix(), + "output_dir": moldir_out.absolute().as_posix(), + "complex": complex_dir.absolute().as_posix(), + "mdps": mdp_dir.absolute().as_posix(), + } + icoconf = moldir / "icolos_config.json" + patch_icolos(self.configuration.value, icoconf, global_vars) + file_fieldreplace(icoconf, "replicas", str(self.replicas.value), " ", 1) + + # prepare submission script + sub_line = "icolos -debug -conf " + str(icoconf.absolute()) + out = "#SBATCH -o " + str(moldir.absolute()) + "/out_%j.txt\n" + err = "#SBATCH -e " + str(moldir.absolute()) + "/err_%j.txt\n" + + with open(self.submission.value, "r") as file: + submission_lines = [] + for line in file: + if "out_" in line: + line = out + if "err_" in line: + line = err + submission_lines.append(line) + submission_lines.append(sub_line) + + with open(moldir / "sub_script.sh", "w") as file: + for line in submission_lines: + file.write(line) + + # submit job + command = "sbatch " + str(moldir / "sub_script.sh") + self.run_command(command, verbose=True) + + else: + self.logger.info("No isomer found in '%s'!", mol) + + sendtree({file.name: file for file in Path().iterdir()}, self.out.filepath) diff --git a/maize/steps/mai/md_sim/ofe.py b/maize/steps/mai/md_sim/ofe.py new file mode 100644 index 0000000..c11ca5f --- /dev/null +++ b/maize/steps/mai/md_sim/ofe.py @@ -0,0 +1,1010 @@ +"""OpenFE RBFE implementation""" + +# pylint: disable=import-outside-toplevel, import-error + +import copy +import csv +from dataclasses import dataclass +import itertools +import json +import logging +import os +from pathlib import Path +import re +import shutil +from typing import Annotated, Any, Literal, Sequence, cast + +import networkx as nx +import numpy as np +import pytest + +from maize.core.node import Node +from maize.core.interface import Parameter, Flag, Suffix, Input, Output, FileParameter +from maize.utilities.chem import Isomer, IsomerCollection +from maize.utilities.testing import TestRig +from maize.utilities.io import Config + + +log = logging.getLogger(f"run-{os.getpid()}") + + +# TODO figure out n_jobs params etc +def _parametrise_mols( + mols: Sequence[Isomer], out_file: Path, n_cores: int = 2, n_workers: int = 1 +) -> None: + """Uses OpenFF bespokefit to parametrise small molecules""" + from openff.bespokefit.workflows import BespokeWorkflowFactory + from openff.bespokefit.executor import BespokeExecutor, BespokeWorkerConfig, wait_until_complete + from openff.qcsubmit.common_structures import QCSpec + from openff.toolkit.topology import Molecule + from openff.toolkit import ForceField + from openff.toolkit.utils.exceptions import ParameterLookupError + + ffmols = [Molecule.from_rdkit(mol._molecule) for mol in mols] + spec = QCSpec(method="ani2x", basis=None, program="torchani", spec_name="ani2x") + factory = BespokeWorkflowFactory( + initial_force_field="openff-2.1.0.offxml", default_qc_specs=[spec] + ) + log.info("Creating parametrisation schemas...") + schemas = factory.optimization_schemas_from_molecules(ffmols, processors=n_cores * n_workers) + + # Do the fitting + with BespokeExecutor( + n_fragmenter_workers=1, + n_optimizer_workers=1, + n_qc_compute_workers=max(n_workers - 2, 1), + qc_compute_worker_config=BespokeWorkerConfig(n_cores=n_cores), + ) as exec: + log.info("Fitting...") + tasks = [exec.submit(input_schema=schema) for schema in schemas] + outputs = [wait_until_complete(task) for task in tasks] + + # Combine FFs into single file, this is just following the `combine.py` CLI tool + ffs: ForceField = [] + for i, out in enumerate(outputs): + ff_file = f"mol-{i}.offxml" + if out.bespoke_force_field is not None: + out.bespoke_force_field.to_file(ff_file) + ffs.append(ForceField(ff_file, load_plugins=True, allow_cosmetic_attributes=True)) + else: + log.warning("Parameterisation failed for %s", mols[i]) + + # Combine torsions + master = copy.deepcopy(ffs[0]) + for ff in ffs[1:]: + for parameter in ff.get_parameter_handler("ProperTorsions").parameters: + try: + master.get_parameter_handler("ProperTorsions")[parameter.smirks] + except ParameterLookupError: + master.get_parameter_handler("ProperTorsions").add_parameter(parameter=parameter) + + # Save combined FF + master.to_file(filename=out_file, discard_cosmetic_attributes=True) + + +@dataclass +class FEPResult: + smiles: tuple[str, str] + ddg: float + ddg_error: float + + +class IndexingDict(dict[Any, int]): + """Dictionary that converts each entry into a unique index""" + + def __getitem__(self, __key: Any) -> int: + if __key not in self: + super().__setitem__(__key, len(self)) + return super().__getitem__(__key) + + +EPS = 1e-2 + + +class MakeAbsolute(Node): + """Convert FEP results to an absolute free energy""" + + inp: Input[dict[tuple[str, str], FEPResult]] = Input() + """FEP result input""" + + inp_mols: Input[list[IsomerCollection]] = Input() + """Original molecules""" + + inp_ref: Input[Isomer] = Input(cached=True) + """Reference molecule to compute absolute binding energies""" + + ref_score: Parameter[float] = Parameter(optional=True) + """Reference score if not included as tag in reference mol (kJ/mol)""" + + out: Output[list[IsomerCollection]] = Output() + """Tagged mol output""" + + def run(self) -> None: + from cinnabar.stats import mle + + results = self.inp.receive() + mols = self.inp_mols.receive() + ref = self.inp_ref.receive() + if ref.scored: + ref_score = ref.scores[0] + elif self.ref_score.is_set: + ref_score = self.ref_score.value + else: + ref_score = 0.0 + self.logger.info("Using reference score of %s", ref_score) + + isos = {iso.inchi: iso for mol in mols for iso in mol.molecules} + if ref.inchi not in isos: + isos[ref.inchi] = ref + + # In some cases we might be calculating a partial network only, which can + # make it impossible to provide real absolute BFE values. Considering usage + # in RL loops, the safest thing is to just return NaNs and a warning. + if ref.inchi not in set(itertools.chain(*results)): + self.logger.warning( + "Reference molecule '%s' not found in results or molecules (%s)", + ref.inchi, + isos.keys(), + ) + for iso in isos.values(): + iso.set_tag("fep", np.nan) + iso.set_tag("fep_error", np.nan) + iso.score_tag = "fep" + self.out.send(mols) + return + + # Build graph to get maximum likelihood estimate + graph = nx.DiGraph() + + # Use the same 'paranoid' approach as OpenFE and convert to indices (and back again) + # https://github.com/OpenFreeEnergy/openfe/blob/main/openfecli/commands/gather.py + name2idx = IndexingDict() + for (a, b), res in results.items(): + idx_a, idx_b = name2idx[a], name2idx[b] + + # A NaN result implies a failed edge and thus can cause the network + # to be split into disconnected subgraphs. We will try to save the + # campaign by using the subgraph including the reference later. + if np.isnan(res.ddg): + graph.add_node(idx_a) + graph.add_node(idx_b) + continue + + # MLE fails when the error is 0 + graph.add_edge(idx_a, idx_b, f_ij=res.ddg, f_dij=max(res.ddg_error, EPS)) + + graph.nodes[name2idx[ref.inchi]]["f_i"] = ref_score + graph.nodes[name2idx[ref.inchi]]["f_di"] = 0.1 + + idx2name = {v: k for k, v in name2idx.items()} + + # Failed edges can partition the graph, in those cases we have no choice but to + # only compute absolute values for the largest subgraph containing the reference + if nx.number_weakly_connected_components(graph) > 1: + node_lists = list(nx.weakly_connected_components(graph)) + + # Find subgraph containing reference, set all other nodes to NaN + for nodes in node_lists: + if name2idx[ref.inchi] in nodes: + graph = graph.subgraph(nodes) + continue + + for node in nodes: + iso = isos[idx2name[node]] + iso.set_tag("fep", np.nan) + iso.set_tag("fep_error", 0.0) + iso.score_tag = "fep" + + # Absolute FEs and covariance, we're only interested in the variance + f_i, df_i = mle(graph, factor="f_ij", node_factor="f_i") + df_i = np.sqrt(np.diagonal(df_i)) + + for idx, dg, dg_err in zip(graph.nodes, f_i, df_i): + iso = isos[idx2name[idx]] + iso.set_tag("fep", dg) + iso.set_tag("fep_error", dg_err) + iso.score_tag = "fep" + self.out.send(mols) + + +class SaveOpenFEResults(Node): + """Save OpenFE result objects to a CSV""" + + inp: Input[dict[tuple[str, str], FEPResult]] = Input() + """FEP result input""" + + file: FileParameter[Annotated[Path, Suffix("csv")]] = FileParameter(exist_required=False) + """Output CSV location""" + + def run(self) -> None: + results = self.inp.receive() + with self.file.filepath.open("w") as out: + writer = csv.writer(out, delimiter=",") + writer.writerow(["origin", "target", "origin-smiles", "target-smiles", "ddg", "error"]) + for (origin, target), edge in results.items(): + writer.writerow([origin, target, *edge.smiles, edge.ddg, edge.ddg_error]) + + +class OpenRFE(Node): + """Run an RBFE campaign using Open Free Energy""" + + SM_FFS = Literal[ + "gaff-2.11", "openff-1.3.1", "openff-2.1.0", "espaloma-0.2.2", "smirnoff99Frosst-1.1.0" + ] + + required_callables = ["openfe"] + """ + openfe + OpenFE executable, included with the package + + """ + + required_packages = ["openfe"] + """ + openfe + OpenFE python package + + """ + + inp: Input[list[Isomer]] = Input() + """Molecule inputs""" + + inp_ref: Input[Isomer] = Input(optional=True) + """Reference molecule input for star-maps""" + + inp_protein: Input[Annotated[Path, Suffix("pdb")]] = Input(cached=True) + """Protein structure""" + + out: Output[dict[tuple[str, str], FEPResult]] = Output() + """Calculated edges""" + + continue_from: FileParameter[Path] = FileParameter(optional=True) + """A folder containing a partially-run OpenFE campaign to continue from""" + + dump_to: FileParameter[Path] = FileParameter(optional=True) + """A folder to dump all generated data to""" + + mapping: Parameter[Literal["star", "minimal", "custom", "existing"]] = Parameter( + default="minimal" + ) + """Type of network to use for mapping""" + + network: FileParameter[Annotated[Path, Suffix("edge")]] = FileParameter(optional=True) + """An optional alternative FEPMapper atom mapping file, use ``mapping = "custom"``""" + + temperature: Parameter[float] = Parameter(default=298.15) + """Temperature in Kelvin to use for all simulations""" + + ion_concentration: Parameter[float] = Parameter(default=0.15) + """Ion concentration in molar""" + + ion_pair: Parameter[tuple[str, str]] = Parameter(default=("Na+", "Cl-")) + """Positive and negative ions to use for neutralization""" + + neutralize: Flag = Flag(default=True) + """Whether to neutralize the system""" + + nonbonded_cutoff: Parameter[float] = Parameter(default=1.2) + """Nonbonded cutoff in nm""" + + equilibration_length: Parameter[int] = Parameter(default=2000) + """Length of equilibration simulation in ps""" + + production_length: Parameter[int] = Parameter(default=5000) + """Length of production simulation in ps""" + + molecule_forcefield: Parameter[str] = Parameter(default="openff-2.1.0") + """ + Force field to use for the small molecule. For recommended options see + :attr:`OpenFE.SM_FFS`, for all options :meth:`OpenFE.available_ffs`. If + you want to use bespoke fitting using OpenFF-bespokefit, specify `bespoke`. + + """ + + solvent: Parameter[Literal["tip3p", "spce", "tip4pew", "tip5p"]] = Parameter(default="tip3p") + """Water model to use""" + + padding: Parameter[float] = Parameter(default=1.2) + """Minimum distance of the solute to the box edge""" + + sampler: Parameter[Literal["repex", "sams", "independent"]] = Parameter(default="repex") + """Sampler to use""" + + n_repeats: Parameter[int] = Parameter(default=3) + """Number of simulation repeats""" + + n_replicas: Parameter[int] = Parameter(default=11) + """Number of replicas to use""" + + n_lambda: Parameter[int] = Parameter(default=11) + """Number of lambda windows to use""" + + n_jobs: Parameter[int] = Parameter(default=1) + """ + Number of calculations to perform simultaneously. Should be equal + to the number of GPUs if local, or the number of batch submissions. + + """ + + platform: Parameter[Literal["CUDA", "CPU", "OpenCL", "Reference"]] = Parameter(optional=True) + """The OpenMM compute platform""" + + trial: Flag = Flag(default=False) + """ + If ``True``, will not run FEP and produce random values, + for debugging and workflow testing purposes + + """ + + @classmethod + def available_ffs(cls) -> list[str]: + """Lists all currently available small molecule force fields""" + from openmmforcefields.generators import SystemGenerator + + return cast(list[str], SystemGenerator.SMALL_MOLECULE_FORCEFIELDS) + + def run(self) -> None: + import openfe + import gufe + from openfe.protocols.openmm_rfe import RelativeHybridTopologyProtocol + from pint import DimensionalityError + from openff.units import unit + + # Prepare mapper + mapper = openfe.LomapAtomMapper() + scorer = openfe.lomap_scorers.default_lomap_score + + # Create molecules + isomers = self.inp.receive() + if not self.mapping.value == "custom": + for iso in isomers: + iso.name = iso.inchi + + isos = {iso.name: iso for iso in isomers} + mols = { + name: openfe.SmallMoleculeComponent.from_rdkit(iso._molecule) + for name, iso in isos.items() + } + + # Generate network + self.logger.info("Generating '%s' network", self.mapping.value) + if self.mapping.value == "star": + isomer_ref = self.inp_ref.receive() + isomer_ref.name = isomer_ref.inchi + ref = openfe.SmallMoleculeComponent.from_rdkit(isomer_ref._molecule) + planner = openfe.ligand_network_planning.generate_radial_network + network = planner(mols.values(), central_ligand=ref, mappers=[mapper], scorer=scorer) + + # Add reference to library for later lookup + isos[isomer_ref.name] = isomer_ref + + elif self.mapping.value == "minimal": + mols_to_map = list(mols.values()) + if (opt_ref := self.inp_ref.receive_optional()) is not None: + opt_ref.name = opt_ref.inchi + ref = openfe.SmallMoleculeComponent.from_rdkit(opt_ref._molecule) + self.logger.info("Using '%s' as a reference", opt_ref.name) + mols_to_map.append(ref) + + # Add reference to library for later lookup + isos[opt_ref.name] = opt_ref + + planner = openfe.ligand_network_planning.generate_minimal_spanning_network + try: + network = planner(mols_to_map, mappers=[mapper], scorer=scorer) + + # This is a bit of a hack, it would be nicer if we could just get a list + # of failed mappings as an additional return value. For now we just catch + # the error, inform the user about missing edges, and try again. + except RuntimeError as err: + missing = re.findall(r"name=([A-Z\-]*)", err.args[0]) + if not missing: + raise + for missing_mol in missing: + self.logger.warning("Mapper was unable to create an edge for '%s'", missing_mol) + mols.pop(missing_mol) + network = planner(mols_to_map, mappers=[mapper], scorer=scorer) + + elif self.mapping.value == "custom" and self.network.is_set: + network = openfe.ligand_network_planning.load_fepplus_network( + ligands=mols.values(), mapper=mapper, network_file=self.network.filepath + ) + elif self.mapping.value == "existing" and self.continue_from.is_set: + with (self.continue_from.filepath / "network.graphml").open("r") as file: + network = openfe.LigandNetwork.from_graphml(file.read()) + + msg = "Created network with following mappings:" + for mapping in network.edges: + msg += ( + f"\n {mapping.componentA.name}-{mapping.componentB.name}" + f" score={scorer(mapping):4.4f}" + ) + self.logger.info(msg) + + # Save the network for reference / reuse + with Path("network.graphml").open("w") as file: + file.write(network.to_graphml()) + + # Solvation + p_ion, n_ion = self.ion_pair.value + solvent = openfe.SolventComponent( + positive_ion=p_ion, + negative_ion=n_ion, + neutralize=self.neutralize.value, + ion_concentration=self.ion_concentration.value * unit.molar, + ) + + # Receptor + protein_file = self.inp_protein.receive() + protein = openfe.ProteinComponent.from_pdb_file(protein_file.as_posix()) + + # Small molecule FF + sm_ff = self.molecule_forcefield.value + if sm_ff == "bespoke": + _parametrise_mols(list(isos.values()), out_file=Path("bespoke.offxml")) + sm_ff = "bespoke.offxml" + + # RBFE settings + settings = RelativeHybridTopologyProtocol.default_settings() + settings.thermo_settings.temperature = self.temperature.value * unit.kelvin + settings.engine_settings.compute_platform = ( + self.platform.value if self.platform.is_set else None + ) + settings.forcefield_settings.small_molecule_forcefield = sm_ff + settings.alchemical_sampler_settings.n_repeats = self.n_repeats.value + settings.alchemical_sampler_settings.sampler_method = self.sampler.value + settings.alchemical_sampler_settings.n_replicas = self.n_replicas.value + settings.alchemical_settings.lambda_windows = self.n_lambda.value + settings.solvation_settings.solvent_model = self.solvent.value + settings.solvation_settings.solvent_padding = self.padding.value * unit.nanometers + settings.system_settings.nonbonded_cutoff = self.nonbonded_cutoff.value * unit.nanometers + settings.simulation_settings.equilibration_length = ( + self.equilibration_length.value * unit.picosecond + ) + settings.simulation_settings.production_length = ( + self.production_length.value * unit.picosecond + ) + protocol = RelativeHybridTopologyProtocol(settings) + + # Setup transforms + self.logger.info("Generating transforms") + transforms: list[dict[str, gufe.tokenization.GufeTokenizable]] = [] + for mapping in network.edges: + dags: dict[str, gufe.tokenization.GufeTokenizable] = {} + + # Filter out self-mappings (charge changes are not allowed at this time) + if mapping.componentA.name == mapping.componentB.name: + self.logger.warning( + "Cannot run edge between identical components ('%s')", mapping.componentA.name + ) + continue + + for leg in ("solvent", "complex"): + a_setup = {"ligand": mapping.componentA, "solvent": solvent} + b_setup = {"ligand": mapping.componentB, "solvent": solvent} + + if leg == "complex": + a_setup["protein"] = protein + b_setup["protein"] = protein + + a = openfe.ChemicalSystem(a_setup, name=f"{mapping.componentA.name}_{leg}") + b = openfe.ChemicalSystem(b_setup, name=f"{mapping.componentB.name}_{leg}") + transform = openfe.Transformation( + stateA=a, + stateB=b, + mapping={"ligand": mapping}, + protocol=protocol, + name=f"rbfe_{a.name}_{b.name}_{leg}", + ) + dags[leg] = transform + transforms.append(dags) + + if self.continue_from.is_set: + for res_file in self.continue_from.filepath.glob("*_res.json"): + self.logger.info("Found existing result, copying %s", res_file) + shutil.copy(res_file, Path()) + + # Prepare commands + commands = [] + for dags in transforms: + for transform in dags.values(): + # Only run required edges + if not (res_file := Path(f"{transform.name}_res.json")).exists(): + tf_dir = Path(f"tf-{transform.name}") + tf_dir.mkdir() + tf_json = tf_dir / f"{transform.name}.json" + transform.dump(tf_json) + commands.append( + f"{self.runnable['openfe']} quickrun -d {tf_dir.as_posix()} " + f"-o {res_file.as_posix()} {tf_json.as_posix()}" + ) + + # Run + use_mps = ( + self.platform.is_set and self.platform.value == "CUDA" and self.batch_options.is_set + ) + self.logger.info("Running %s transforms", 2 * len(transforms)) + + if not self.trial.value: + self.run_multi( + commands, + n_jobs=self.n_jobs.value, + raise_on_failure=False, + cuda_mps=use_mps, + ) + + def _failed_edge(a: str, b: str, test_data: bool = False) -> FEPResult: + return FEPResult( + ddg=np.random.normal(scale=2) if test_data else np.nan, + ddg_error=np.random.random() if test_data else np.nan, + smiles=(isos[a].to_smiles(remove_h=True), isos[b].to_smiles(remove_h=True)), + ) + + # Parse results + msg = "Parsing results" + results = {} + for dags in transforms: + data = {} + + transform = list(dags.values())[0] + a = transform.stateA.name.removesuffix("_solvent") + b = transform.stateB.name.removesuffix("_solvent") + + # Catch failed edges + if any(not Path(f"{tf.name}_res.json").exists() for tf in dags.values()): + msg += f"\n {a} -> {b}: failed (no result)" + results[(a, b)] = _failed_edge(a, b, test_data=self.trial.value) + continue + + parsing_error = False + for leg, transform in dags.items(): + with Path(f"{transform.name}_res.json").open("r") as res: + try: + data[leg] = json.load(res, cls=gufe.tokenization.JSON_HANDLER.decoder) + except (json.JSONDecodeError, DimensionalityError) as err: + parsing_error = True + self.logger.warning( + "Error parsing %s (Error: %s)", f"{transform.name}_res.json", err + ) + + if parsing_error: + msg += f"\n {a} -> {b}: failed (result parsing)" + results[(a, b)] = _failed_edge(a, b) + continue + + # Legs + dat_complex = data["complex"]["estimate"] + dat_solvent = data["solvent"]["estimate"] + + # Catch failed edges + if any(leg is None for leg in (dat_complex, dat_solvent)): + msg += f"\n {a} -> {b}: failed (cmpl={dat_complex}, solv={dat_solvent})" + results[(a, b)] = _failed_edge(a, b) + continue + + # Compute ddG + error + ddg = dat_complex - dat_solvent + complex_err, solvent_err = ( + data["complex"]["uncertainty"], + data["solvent"]["uncertainty"], + ) + ddg_err = np.sqrt(complex_err**2 + solvent_err**2 - 2 * complex_err * solvent_err) + msg += f"\n {a} -> {b}: ddG={ddg:4.4f} err={ddg_err:4.4f}" + results[(a, b)] = FEPResult( + ddg=ddg.magnitude, + ddg_error=ddg_err.magnitude, + smiles=(isos[a].to_smiles(remove_h=True), isos[b].to_smiles(remove_h=True)), + ) + self.logger.info(msg) + + # Move results + raw data to dumping location + if self.dump_to.is_set: + dump_folder = self.dump_to.value + dump_folder.mkdir(exist_ok=True) + for folder in Path().glob("tf-*"): + if not (dump_folder / folder.name).exists(): + shutil.move(folder, dump_folder) + for res_file in Path().glob("*_res.json"): + if not (dump_folder / res_file.name).exists(): + shutil.copy(res_file, dump_folder) + shutil.copy(Path("network.graphml"), dump_folder) + + self.out.send(results) + + +# 1UYD previously published with Icolos (IcolosData/molecules/1UYD) +@pytest.fixture +def protein_path(shared_datadir: Path) -> Path: + return shared_datadir / "tnks.pdb" + + +@pytest.fixture +def ligand_path(shared_datadir: Path) -> Path: + return shared_datadir / "target.sdf" + + +@pytest.fixture +def ref_path(shared_datadir: Path) -> Path: + return shared_datadir / "ref.sdf" + + +@pytest.fixture +def result_network() -> tuple[list[IsomerCollection], dict[tuple[str, str], FEPResult]]: + isos = {smi: Isomer.from_smiles(smi) for smi in ["C", "CC", "CCC", "CCCO"]} + mols = [IsomerCollection([iso]) for iso in isos.values()] + return mols, { + (isos["C"].inchi, isos["CC"].inchi): FEPResult(smiles=("C", "CC"), ddg=-2.0, ddg_error=0.5), + (isos["CC"].inchi, isos["CCC"].inchi): FEPResult( + smiles=("CC", "CCC"), ddg=1.0, ddg_error=0.2 + ), + (isos["CCC"].inchi, isos["CCCO"].inchi): FEPResult( + smiles=("CCC", "CCCO"), ddg=0.5, ddg_error=0.8 + ), + (isos["CCCO"].inchi, isos["CC"].inchi): FEPResult( + smiles=("CCCO", "CC"), ddg=-1.3, ddg_error=0.1 + ), + } + + +@pytest.fixture +def result_network_sub( + result_network: tuple[list[IsomerCollection], dict[tuple[str, str], FEPResult]], +) -> tuple[list[IsomerCollection], dict[tuple[str, str], FEPResult]]: + mols, net = result_network + c, cc, *_ = mols + net[(c.molecules[0].inchi, cc.molecules[0].inchi)] = FEPResult( + smiles=("C", "CC"), ddg=np.nan, ddg_error=0.1 + ) + return mols, net + + +class TestSuiteOpenFE: + @pytest.mark.needs_node("openrfe") + def test_OpenRFE( + self, + temp_working_dir: Path, + test_config: Config, + protein_path: Path, + ligand_path: Path, + ref_path: Path, + ) -> None: + ref = Isomer.from_sdf(ref_path) + mol = Isomer.from_sdf(ligand_path) + rig = TestRig(OpenRFE, config=test_config) + res = rig.setup_run( + inputs={"inp": [[mol, ref]], "inp_protein": [protein_path]}, + parameters={ + "mapping": "minimal", + "equilibration_length": 5, + "production_length": 10, + "n_repeats": 2, + "n_replicas": 4, + "n_lambda": 4, + }, + ) + edges = res["out"].get() + assert edges is not None + for _, edge in edges.items(): + assert edge.ddg + assert edge.ddg_error + + @pytest.mark.needs_node("openrfe") + @pytest.mark.skip(reason="Bespokefit is not ready yet") + def test_OpenRFE_bespoke( + self, + temp_working_dir: Path, + test_config: Config, + protein_path: Path, + ligand_path: Path, + ref_path: Path, + ) -> None: + ref = Isomer.from_sdf(ref_path) + mol = Isomer.from_sdf(ligand_path) + rig = TestRig(OpenRFE, config=test_config) + res = rig.setup_run( + inputs={"inp": [[mol, ref]], "inp_protein": [protein_path]}, + parameters={ + "mapping": "minimal", + "equilibration_length": 5, + "production_length": 10, + "n_repeats": 2, + "n_replicas": 4, + "n_lambda": 4, + "molecule_forcefield": "bespoke", + }, + ) + edges = res["out"].get() + assert edges is not None + for _, edge in edges.items(): + assert edge.ddg + assert edge.ddg_error + + @pytest.mark.needs_node("openrfe") + def test_OpenRFE_star( + self, + temp_working_dir: Path, + test_config: Config, + protein_path: Path, + ligand_path: Path, + ref_path: Path, + ) -> None: + ref = Isomer.from_sdf(ref_path) + mol = Isomer.from_sdf(ligand_path) + rig = TestRig(OpenRFE, config=test_config) + res = rig.setup_run( + inputs={"inp": [[mol]], "inp_ref": [ref], "inp_protein": [protein_path]}, + parameters={ + "mapping": "star", + "equilibration_length": 5, + "production_length": 10, + "n_repeats": 2, + "n_replicas": 4, + "n_lambda": 4, + }, + ) + edges = res["out"].get() + assert edges is not None + for _, edge in edges.items(): + assert edge.ddg + assert edge.ddg_error + + @pytest.mark.needs_node("openrfe") + def test_OpenRFE_star_trial( + self, + temp_working_dir: Path, + test_config: Config, + protein_path: Path, + ligand_path: Path, + ref_path: Path, + ) -> None: + ref = Isomer.from_sdf(ref_path) + mol = Isomer.from_sdf(ligand_path) + rig = TestRig(OpenRFE, config=test_config) + res = rig.setup_run( + inputs={"inp": [[mol]], "inp_ref": [ref], "inp_protein": [protein_path]}, + parameters={ + "mapping": "star", + "equilibration_length": 5, + "production_length": 10, + "n_repeats": 2, + "n_replicas": 4, + "n_lambda": 4, + "trial": True, + }, + ) + assert Path( + "tf-rbfe_ILBZVTXOJSVUIM-QWOVJGMINA-N_complex_UZYTVPMNMQLENF-QWOVJGMINA-N_complex_complex/rbfe_ILBZVTXOJSVUIM-QWOVJGMINA-N_complex_UZYTVPMNMQLENF-QWOVJGMINA-N_complex_complex.json" + ).exists() + edges = res["out"].get() + assert edges is not None + for _, edge in edges.items(): + assert np.isfinite(edge.ddg) + assert 0 <= edge.ddg_error <= 1 + + @pytest.mark.needs_node("openrfe") + def test_OpenRFE_star_trial_cont( + self, + temp_working_dir: Path, + test_config: Config, + protein_path: Path, + ligand_path: Path, + ref_path: Path, + ) -> None: + ref = Isomer.from_sdf(ref_path) + mol1 = Isomer.from_sdf(ligand_path) + mol2 = Isomer.from_sdf(ligand_path) + existing = Path("./existing") + existing.mkdir() + file = existing / ( + "rbfe_ILBZVTXOJSVUIM-QWOVJGMINA-N_complex_" + "UZYTVPMNMQLENF-QWOVJGMINA-N_complex_complex_res.json" + ) + file.touch() + + rig = TestRig(OpenRFE, config=test_config) + res = rig.setup_run( + inputs={"inp": [[mol1, mol2]], "inp_ref": [ref], "inp_protein": [protein_path]}, + parameters={ + "mapping": "star", + "equilibration_length": 5, + "production_length": 10, + "n_repeats": 2, + "n_replicas": 4, + "n_lambda": 4, + "trial": True, + "continue_from": existing, + }, + ) + assert not Path( + "transforms/rbfe_ILBZVTXOJSVUIM-QWOVJGMINA-N_complex_" + "UZYTVPMNMQLENF-QWOVJGMINA-N_complex_complex.json" + ).exists() + edges = res["out"].get() + assert edges is not None + for _, edge in edges.items(): + assert np.isfinite(edge.ddg) + assert 0 <= edge.ddg_error <= 1 + + @pytest.mark.needs_node("openrfe") + def test_OpenRFE_trial_cont_map( + self, + shared_datadir: Path, + temp_working_dir: Path, + test_config: Config, + protein_path: Path, + ligand_path: Path, + ref_path: Path, + ) -> None: + ref = Isomer.from_sdf(ref_path) + mol = Isomer.from_sdf(ligand_path) + existing = Path("./existing") + existing.mkdir() + file = existing / ( + "rbfe_ILBZVTXOJSVUIM-QWOVJGMINA-N_complex_" + "UZYTVPMNMQLENF-QWOVJGMINA-N_complex_complex_res.json" + ) + file.touch() + shutil.copy(shared_datadir / "network.graphml", existing) + + rig = TestRig(OpenRFE, config=test_config) + res = rig.setup_run( + inputs={"inp": [[mol, ref]], "inp_protein": [protein_path]}, + parameters={ + "mapping": "existing", + "equilibration_length": 5, + "production_length": 10, + "n_repeats": 2, + "n_replicas": 4, + "n_lambda": 4, + "trial": True, + "continue_from": existing, + }, + ) + assert not Path( + "transforms/rbfe_ILBZVTXOJSVUIM-QWOVJGMINA-N_complex_" + "UZYTVPMNMQLENF-QWOVJGMINA-N_complex_complex.json" + ).exists() + edges = res["out"].get() + assert edges is not None + for _, edge in edges.items(): + assert np.isfinite(edge.ddg) + assert 0 <= edge.ddg_error <= 1 + + @pytest.mark.needs_node("openrfe") + def test_OpenRFE_star_trial_dump( + self, + temp_working_dir: Path, + test_config: Config, + protein_path: Path, + ligand_path: Path, + ref_path: Path, + ) -> None: + ref = Isomer.from_sdf(ref_path) + mol = Isomer.from_sdf(ligand_path) + dump = Path("dump") + dump.mkdir() + + rig = TestRig(OpenRFE, config=test_config) + res = rig.setup_run( + inputs={"inp": [[mol]], "inp_ref": [ref], "inp_protein": [protein_path]}, + parameters={ + "mapping": "star", + "equilibration_length": 5, + "production_length": 10, + "n_repeats": 2, + "n_replicas": 4, + "n_lambda": 4, + "trial": True, + "dump_to": dump, + }, + ) + assert len(list(dump.iterdir())) == 3 + edges = res["out"].get() + assert edges is not None + for _, edge in edges.items(): + assert np.isfinite(edge.ddg) + assert 0 <= edge.ddg_error <= 1 + + def test_MakeAbsolute( + self, + tmp_path: Path, + test_config: Config, + result_network: tuple[list[IsomerCollection], dict[tuple[str, str], FEPResult]], + ) -> None: + ref = Isomer.from_smiles("C") + mols, data = result_network + rig = TestRig(MakeAbsolute, config=test_config) + res = rig.setup_run( + inputs={"inp": [data], "inp_mols": [mols], "inp_ref": [ref]}, + parameters={"ref_score": -10.0}, + ) + new_mols = res["out"].get() + assert new_mols is not None + isos = {iso.to_smiles(remove_h=True): iso for mol in new_mols for iso in mol.molecules} + assert np.allclose(isos["C"].get_tag("fep"), -10.0, 0.1) + assert np.allclose(isos["CC"].get_tag("fep"), -12.0, 0.1) + assert np.allclose(isos["CCC"].get_tag("fep"), -11.01, 0.1) + assert np.allclose(isos["CCCO"].get_tag("fep"), -10.69, 0.1) + + ref = Isomer.from_smiles("CC") + mols, data = result_network + rig = TestRig(MakeAbsolute, config=test_config) + res = rig.setup_run( + inputs={"inp": [data], "inp_mols": [mols], "inp_ref": [ref]}, + parameters={"ref_score": -10.0}, + ) + new_mols = res["out"].get() + assert new_mols is not None + isos = {iso.to_smiles(remove_h=True): iso for mol in new_mols for iso in mol.molecules} + assert np.allclose(isos["C"].get_tag("fep"), -8.0, 0.1) + assert np.allclose(isos["CC"].get_tag("fep"), -10.0, 0.1) + assert np.allclose(isos["CCC"].get_tag("fep"), -9.01, 0.1) + assert np.allclose(isos["CCCO"].get_tag("fep"), -8.69, 0.1) + + ref = Isomer.from_smiles("CCCCC") + mols, data = result_network + rig = TestRig(MakeAbsolute, config=test_config) + res = rig.setup_run( + inputs={"inp": [data], "inp_mols": [mols], "inp_ref": [ref]}, + parameters={"ref_score": -10.0}, + ) + new_mols = res["out"].get() + assert new_mols is not None + isos = {iso.to_smiles(remove_h=True): iso for mol in new_mols for iso in mol.molecules} + assert np.isnan(isos["C"].get_tag("fep")) + assert np.isnan(isos["CC"].get_tag("fep")) + assert np.isnan(isos["CCC"].get_tag("fep")) + assert np.isnan(isos["CCCO"].get_tag("fep")) + + def test_MakeAbsolute_subgraph( + self, + tmp_path: Path, + test_config: Config, + result_network_sub: tuple[list[IsomerCollection], dict[tuple[str, str], FEPResult]], + ) -> None: + ref = Isomer.from_smiles("CC") + mols, data = result_network_sub + rig = TestRig(MakeAbsolute, config=test_config) + res = rig.setup_run( + inputs={"inp": [data], "inp_mols": [mols], "inp_ref": [ref]}, + parameters={"ref_score": -10.0}, + ) + new_mols = res["out"].get() + assert new_mols is not None + isos = {iso.to_smiles(remove_h=True): iso for mol in new_mols for iso in mol.molecules} + assert np.isnan(isos["C"].get_tag("fep")) + assert np.allclose(isos["CC"].get_tag("fep"), -10.0, 0.1) + assert np.allclose(isos["CCC"].get_tag("fep"), -9.01, 0.1) + assert np.allclose(isos["CCCO"].get_tag("fep"), -8.69, 0.1) + + def test_SaveOpenFEResults( + self, + tmp_path: Path, + test_config: Config, + ligand_path: Path, + ref_path: Path, + ) -> None: + ref = Isomer.from_sdf(ref_path) + mol = Isomer.from_sdf(ligand_path) + data = { + (ref.inchi, mol.inchi): FEPResult( + smiles=(ref.to_smiles(), mol.to_smiles()), ddg=-1.0, ddg_error=0.5 + ) + } + path = tmp_path / "out.csv" + rig = TestRig(SaveOpenFEResults, config=test_config) + rig.setup_run( + inputs={"inp": [data]}, + parameters={"file": path}, + ) + + assert path.exists() + with path.open("r") as inp: + reader = csv.reader(inp) + row = next(reader) + assert row == ["origin", "target", "origin-smiles", "target-smiles", "ddg", "error"] + row = next(reader) + assert row[0].startswith("ILBZVTXOJSVUIM") + assert row[1].startswith("UZYTVPMNMQLENF") + assert float(row[4]) == -1.0 + assert float(row[5]) == 0.5 diff --git a/maize/steps/mai/misc/__init__.py b/maize/steps/mai/misc/__init__.py new file mode 100644 index 0000000..698440b --- /dev/null +++ b/maize/steps/mai/misc/__init__.py @@ -0,0 +1,39 @@ +""" +Miscallaneous +^^^^^^^^^^^^^ + +Steps interfacing with various other kinds of software. + +""" + +from .qptuna import QptunaTrain, QptunaPredict, QptunaHyper +from .icolos import IcolosFEP +from .lomap import Lomap +from .reinvent import Mol2MolStandalone, ReInvent, ReinventEntry, ReinventExit, expose_reinvent +from .activelearning import ( + ActiveLearning, + ActiveLearningProgress, + Greedy, + EpsilonGreedy, + Random, + UpperConfidenceBound, +) + +__all__ = [ + "QptunaTrain", + "QptunaPredict", + "QptunaHyper", + "IcolosFEP", + "Lomap", + "ReInvent", + "Mol2MolStandalone", + "ReinventEntry", + "ReinventExit", + "expose_reinvent", + "ActiveLearning", + "ActiveLearningProgress", + "Greedy", + "EpsilonGreedy", + "Random", + "UpperConfidenceBound", +] diff --git a/maize/steps/mai/misc/activelearning.py b/maize/steps/mai/misc/activelearning.py new file mode 100644 index 0000000..172e2ed --- /dev/null +++ b/maize/steps/mai/misc/activelearning.py @@ -0,0 +1,524 @@ +"""Active learning and associated utilities""" + +import random +from pathlib import Path +from typing import Annotated, Any, TypeVar, cast + +import numpy as np +import pandas as pd +import pytest + +from maize.core.node import Node, LoopedNode, NodeBuildException +from maize.core.graph import Graph +from maize.core.interface import ( + Input, + Output, + Parameter, + Flag, + FileParameter, + Suffix, + MultiParameter, +) +from maize.steps.mai.cheminformatics.taggers import SortByTag +from maize.steps.plumbing import ( + Copy, + Merge, + Barrier, + Multiplex, + TimeDistribute, + CopyEveryNIter, + MergeLists, +) +from maize.steps.mai.misc import QptunaTrain, QptunaPredict, QptunaHyper +from maize.utilities.chem import IsomerCollection +from maize.utilities.testing import TestRig + + +T = TypeVar("T") + + +SMILES_COLUMN = "smiles" + + +def _mols2csv(path: Path, mols: list[IsomerCollection]) -> None: + new = pd.DataFrame({SMILES_COLUMN: [mol.smiles for mol in mols for _ in mol.molecules]}) + tags = {tag for mol in mols for iso in mol.molecules for tag in iso.tags} + for tag in tags: + new[tag] = [ + iso.get_tag(tag) if iso.has_tag(tag) else None for mol in mols for iso in mol.molecules + ] + new.to_csv(path) + + +class ActiveLearningProgress(LoopedNode): + """Save and log active learning progress""" + + inp: Input[list[IsomerCollection]] = Input() + """Multiple list input""" + + out: Output[list[IsomerCollection]] = Output() + """Molecule list output""" + + save_epochs: Flag = Flag(default=False) + """Whether to dump all molecules generated this epoch""" + + save_conformers: Flag = Flag(default=False) + """Whether to dump all conformers generated this epoch""" + + save_location: FileParameter[Path] = FileParameter(exist_required=False, optional=True) + """Directory to save epoch molecule dumps in""" + + idx: int + scores: list[np.floating[Any]] + + def prepare(self) -> None: + if (self.save_epochs.value or self.save_conformers.value) and not self.save_location.is_set: + raise NodeBuildException( + "You must specify the save location when " + "using `save_epochs` or `save_conformers`" + ) + + self.idx = 0 + self.scores = [] + + def run(self) -> None: + mols = self.inp.receive() + self.logger.info("Received %s molecules", len(mols)) + if self.save_epochs.value or self.save_conformers.value: + loc = self.save_location.filepath + loc.mkdir(exist_ok=True) + _mols2csv(loc / f"epoch-{self.idx}.csv", mols) + if self.save_conformers.value: + folder = loc / f"epoch-{self.idx}" + folder.mkdir(exist_ok=True) + for mol in mols: + for isomer in mol.molecules: + if isomer.get_tag("score_type", "") == "oracle": + isomer.to_sdf(folder / f"{isomer.inchi}.sdf", write_conformers=True) + self.out.send(mols) + self.idx += 1 + self.scores.append(np.nanmedian([mol.best_score for mol in mols])) + self.logger.info("Previous median scores: %s", self.scores) + + +class AcquisitionFunction(Node, register=False): + """Acquisition function base""" + + inp: Input[list[IsomerCollection]] = Input() + """Molecules with predicted scores""" + + out_oracle: Output[list[IsomerCollection]] = Output() + """Output for the oracle""" + + out_surrogate: Output[list[IsomerCollection]] = Output() + """Output for the surrogate / non-acquired molecules""" + + n_oracle: Parameter[int] = Parameter(default=32) + """Number of molecules to send to the oracle""" + + def _log_mol(self, mol: IsomerCollection) -> None: + uncs = [ + float(cast(float, iso.get_tag("uncertainty"))) + for iso in mol.molecules + if iso.has_tag("uncertainty") + ] + if uncs: + self.logger.info( + "Isomer '%s', score %s, uncertainty %s", mol.inchi, mol.best_score, max(uncs) + ) + else: + self.logger.info("Isomer '%s', score %s", mol.inchi, mol.best_score) + + def _recv(self) -> list[IsomerCollection]: + mols = self.inp.receive() + for i, mol in enumerate(mols): + mol.set_tag("idx", i) + return mols + + def _send( + self, oracle_mols: list[IsomerCollection], surrogate_mols: list[IsomerCollection] + ) -> None: + oracle_scores = np.array([mol.best_score for mol in oracle_mols]) + self.logger.info( + "Sending the following molecules to the oracle (mean: %s, median: %s)", + np.nanmean(oracle_scores), + np.nanmedian(oracle_scores), + ) + for mol in oracle_mols: + mol.set_tag("score_type", "oracle") + self._log_mol(mol) + self.out_oracle.send(oracle_mols) + + surrogate_scores = np.array([mol.best_score for mol in surrogate_mols]) + self.logger.info( + "Sending the following molecules to the surrogate (mean: %s, median: %s)", + np.nanmean(surrogate_scores), + np.nanmedian(surrogate_scores), + ) + for mol in surrogate_mols: + mol.set_tag("score_type", "surrogate") + self._log_mol(mol) + self.out_surrogate.send(surrogate_mols) + + +class Random(AcquisitionFunction): + """Random acquisition function""" + + def run(self) -> None: + mols = self._recv() + random.shuffle(mols) + oracle_mols = mols[: self.n_oracle.value] + surrogate_mols = mols[self.n_oracle.value :] + self._send(oracle_mols=oracle_mols, surrogate_mols=surrogate_mols) + + +class Greedy(AcquisitionFunction): + """Greedy acquisition function""" + + def run(self) -> None: + mols = self._recv() + mols.sort(key=lambda mol: mol.best_score) + oracle_mols = mols[: self.n_oracle.value] + surrogate_mols = mols[self.n_oracle.value :] + self._send(oracle_mols=oracle_mols, surrogate_mols=surrogate_mols) + + +class EpsilonGreedy(AcquisitionFunction): + """Eps-Greedy acquisition function""" + + epsilon: Parameter[float] = Parameter(default=0.1) + """Proportion of random rather than greedy selection""" + + def run(self) -> None: + mols = self._recv() + mols.sort(key=lambda mol: mol.best_score) + n_random = int(self.n_oracle.value * self.epsilon.value) + n_best = self.n_oracle.value - n_random + oracle_mols = mols[:n_best] + oracle_mols.extend(random.sample(mols[n_best:], k=n_random)) + surrogate_mols = mols[self.n_oracle.value :] + self._send(oracle_mols=oracle_mols, surrogate_mols=surrogate_mols) + + +class UpperConfidenceBound(AcquisitionFunction): + """ + Upper confidence bound (UCB) acquisition. Molecules must + contain uncertainties under the `uncertainty` tag. + + """ + + beta: Parameter[float] = Parameter(default=1.0) + """Uncertainty balance""" + + def run(self) -> None: + mols = self._recv() + ucbs = {} + for mol in mols: + if mol.n_isomers == 0: + error = 0.0 + else: + error = max(float(cast(float, iso.get_tag("uncertainty"))) for iso in mol.molecules) + ucbs[mol] = mol.best_score + self.beta.value * error + mols.sort(key=lambda mol: ucbs[mol]) + oracle_mols = mols[: self.n_oracle.value] + surrogate_mols = mols[self.n_oracle.value :] + self._send(oracle_mols=oracle_mols, surrogate_mols=surrogate_mols) + + +class CachedMol(LoopedNode): + inp: Input[list[IsomerCollection]] = Input() + """Unscored molecule input""" + + inp_calc: Input[list[IsomerCollection]] = Input() + """Molecule input from a calculation node""" + + out: Output[list[IsomerCollection]] = Output() + """Scored molecule output""" + + out_calc: Output[list[IsomerCollection]] = Output() + """Output for molecules to be scored""" + + _cache: dict[str, float] + + def prepare(self) -> None: + self._cache = {} + + def run(self) -> None: + scored = [] + to_score = [] + mols = self.inp.receive() + self.logger.debug("Cache size: %s", len(self._cache)) + + # We lose the sorting here, but this shouldn't matter + # as we have tagged each mol with its original index + for mol in mols: + if mol.smiles in self._cache: + mol.best_score = self._cache[mol.smiles] + self.logger.info("Found cached score for '%s'", mol.smiles) + scored.append(mol) + else: + self.logger.debug("Sending '%s' to be scored", mol.smiles) + to_score.append(mol) + + self.out_calc.send(to_score) + + # Add new scores to the internal cache + newly_scored = self.inp_calc.receive() + for mol in newly_scored: + if mol.smiles is not None: + self._cache[mol.smiles] = mol.best_score + + scored.extend(newly_scored) + self.out.send(scored) + + +class ActiveLearning(Graph): + """Active learning for molecules""" + + inp: Input[list[IsomerCollection]] + """Main molecule input""" + + inp_extra: Input[list[IsomerCollection]] + """Additional molecules to assist training proxy""" + + out_oracle: Output[list[IsomerCollection]] + """Output for the oracle""" + + inp_oracle: Input[list[IsomerCollection]] + """Input from the oracle""" + + out_acq: Output[list[IsomerCollection]] + """Output for the acquisition function""" + + inp_acq_oracle: Input[list[IsomerCollection]] + """Input from the acquisition function for oracle calls""" + + inp_acq_surrogate: Input[list[IsomerCollection]] + """Input from the acquisition function for surrogate model calls""" + + out: Output[list[IsomerCollection]] + """Scored molecule output""" + + n_train: MultiParameter[int] + """Number of molecules to use for retraining""" + + epochs: Parameter[list[int]] + """Number of warmup, pooling, and production iterations""" + + hyper_freq: MultiParameter[int] + """Frequency of performing a new hyperparameter optimization""" + + proxy_model: MultiParameter[Path] + """Location of the built Qptuna model file""" + + proxy_config: MultiParameter[Path] + """Qptuna configuration for hyperparameter search""" + + proxy_pool: MultiParameter[Annotated[Path, Suffix("csv")]] + """Location of the training pool""" + + def build(self) -> None: + epoch = self.add(TimeDistribute[list[IsomerCollection]], name="epoch") + multi = self.add(Multiplex[list[IsomerCollection]]) + copy_pool = self.add(Copy[list[IsomerCollection]], name="copy-pool") + merge = self.add(Merge[list[IsomerCollection]], name="merge-all") + merge_train = self.add(Merge[list[IsomerCollection]], name="merge-train") + iso_merge = self.add(MergeLists[IsomerCollection], name="merge-isomers") + + self.connect_all( + # Warmup + (epoch.out, multi.inp), + (multi.out, merge.inp), + # Pooling + (epoch.out, multi.inp), + (multi.out, copy_pool.inp), + (copy_pool.out, merge.inp), + (copy_pool.out, merge_train.inp), + ) + + barrier = self.add(Barrier[list[IsomerCollection]]) + tuna_predict = self.add(QptunaPredict, loop=True) + copy_al = self.add(Copy[list[IsomerCollection]], name="copy-al") + + # AL, scoring + self.connect_all( + (epoch.out, barrier.inp), + (barrier.out, tuna_predict.inp), + (multi.out, copy_al.inp), + (copy_al.out, iso_merge.inp), + ) + + hyper_dec = self.add(CopyEveryNIter[list[IsomerCollection]], loop=True) + tuna_hyper = self.add(QptunaHyper, loop=True) + tuna_train = self.add(QptunaTrain, loop=True) + iso_sort = self.add(SortByTag, loop=True) + iso_sort.tag.set("idx") + + # AL, training + self.connect_all( + (iso_merge.out, iso_sort.inp), + (iso_sort.out, merge.inp), + (copy_al.out, merge_train.inp), + (hyper_dec.out, tuna_train.inp), + (hyper_dec.out, tuna_hyper.inp), + (tuna_hyper.out, tuna_train.inp_config), + ) + + # Extras + cache = self.add(CachedMol, loop=True) + inject = self.add(MergeLists[IsomerCollection], name="inject") + self.connect_all( + (tuna_train.out, barrier.inp_signal), + (multi.out_single, cache.inp), + (cache.out, multi.inp_single), + (merge_train.out, inject.inp), + (inject.out, hyper_dec.inp), + ) + + self.map(epoch.inp, merge.out) + + inject.inp.cached = True + inject.inp.optional = True + self.map_port(inject.inp, name="inp_extra") + self.map_port(cache.out_calc, name="out_oracle") + self.map_port(cache.inp_calc, name="inp_oracle") + self.map_port(tuna_predict.out, name="out_acq") + self.map_port(multi.inp, name="inp_acq_oracle") + self.map_port(iso_merge.inp, name="inp_acq_surrogate") + + self.proxy_model = self.combine_parameters( + tuna_train.model, tuna_predict.model, tuna_hyper.model, name="proxy_model" + ) + self.proxy_pool = self.combine_parameters( + tuna_train.pool, tuna_hyper.pool, name="proxy_pool" + ) + self.n_train = self.combine_parameters(tuna_train.n_train, tuna_hyper.n_train) + self.proxy_config = self.combine_parameters(tuna_hyper.configuration, name="proxy_config") + self.hyper_freq = self.combine_parameters(hyper_dec.freq, name="hyper_freq") + self.epochs = self.combine_parameters(epoch.pattern, default=[0, 1, -1], name="epochs") + + +@pytest.fixture +def mols() -> list[IsomerCollection]: + smiles = [ + "Nc1ncnc(c12)n(CCCC#C)c(n2)Cc3cc(OC)c(OC)c(c3Cl)OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3cc(OC)c(OC)c(c3)OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC", + "Nc1nc(F)nc(c12)n(CCCC#C)c(n2)Cc3cc(OC)c(OC)c(c3Cl)OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OC)cc3", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc(cc3)cc(c34)OCO4", + "Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC", + "Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc(cc3)cc(c34)OCO4", + "Nc1nc(F)nc(c12)n(CCCC#C)c(n2)Cc3cc(OC)ccc3OC", + ] + + return [IsomerCollection.from_smiles(smi) for smi in smiles] + + +@pytest.fixture +def mols_with_scores(mols: list[IsomerCollection]) -> list[IsomerCollection]: + for mol in mols: + for isomer in mol.molecules: + isomer.scores = -10 * np.random.random(10) + return mols + + +@pytest.fixture +def mols_with_uncertainty(mols_with_scores: list[IsomerCollection]) -> list[IsomerCollection]: + for mol in mols_with_scores: + for iso in mol.molecules: + iso.set_tag("uncertainty", np.random.normal()) + return mols_with_scores + + +class TestSuiteAcquisition: + def test_Random(self, mols_with_scores: list[IsomerCollection]) -> None: + rig = TestRig(Random) + res = rig.setup_run(inputs={"inp": [mols_with_scores]}, parameters={"n_oracle": 5}) + oracle_mols = res["out_oracle"].get() + assert oracle_mols is not None + assert len(oracle_mols) == 5 + + surrogate_mols = res["out_surrogate"].get() + assert surrogate_mols is not None + assert len(surrogate_mols) == len(mols_with_scores) - 5 + + def test_Greedy(self, mols_with_scores: list[IsomerCollection]) -> None: + rig = TestRig(Greedy) + res = rig.setup_run(inputs={"inp": [mols_with_scores]}, parameters={"n_oracle": 5}) + oracle_mols = res["out_oracle"].get() + assert oracle_mols is not None + assert len(oracle_mols) == 5 + surrogate_mols = res["out_surrogate"].get() + assert surrogate_mols is not None + assert len(surrogate_mols) == len(mols_with_scores) - 5 + assert np.mean([mol.best_score for mol in oracle_mols]) < np.mean( + [mol.best_score for mol in surrogate_mols] + ) + + def test_EpsilonGreedy(self, mols_with_scores: list[IsomerCollection]) -> None: + rig = TestRig(EpsilonGreedy) + res = rig.setup_run(inputs={"inp": [mols_with_scores]}, parameters={"n_oracle": 5}) + oracle_mols = res["out_oracle"].get() + assert oracle_mols is not None + assert len(oracle_mols) == 5 + surrogate_mols = res["out_surrogate"].get() + assert surrogate_mols is not None + assert len(surrogate_mols) == len(mols_with_scores) - 5 + assert np.mean([mol.best_score for mol in oracle_mols]) < np.mean( + [mol.best_score for mol in surrogate_mols] + ) + + def test_UpperConfidenceBound(self, mols_with_uncertainty: list[IsomerCollection]) -> None: + rig = TestRig(UpperConfidenceBound) + res = rig.setup_run(inputs={"inp": [mols_with_uncertainty]}, parameters={"n_oracle": 5}) + oracle_mols = res["out_oracle"].get() + assert oracle_mols is not None + assert len(oracle_mols) == 5 + surrogate_mols = res["out_surrogate"].get() + assert surrogate_mols is not None + assert len(surrogate_mols) == len(mols_with_uncertainty) - 5 + assert np.mean([mol.best_score for mol in oracle_mols]) < np.mean( + [mol.best_score for mol in surrogate_mols] + ) + + +class TestSuiteAL: + def test_CachedMol( + self, mols: list[IsomerCollection], mols_with_scores: list[IsomerCollection] + ) -> None: + rig = TestRig(CachedMol) + res = rig.setup_run( + inputs={"inp": [mols, mols], "inp_calc": [mols_with_scores, []]}, max_loops=2 + ) + mols1 = res["out_calc"].get() + assert mols1 is not None + assert len(mols1) == len(mols) + + mols_out = res["out"].get() + assert mols_out is not None + assert len(mols_out) == len(mols_with_scores) + assert all(mol.best_score for mol in mols_out) + + mols2 = res["out_calc"].get() + assert mols2 is not None + assert len(mols2) == 0 + + mols_out = res["out"].get() + assert mols_out is not None + assert len(mols_out) == len(mols_with_scores) + assert all(mol.best_score for mol in mols_out) + + def test_ActiveLearningProgress( + self, mols_with_scores: list[IsomerCollection], temp_working_dir: Path + ) -> None: + rig = TestRig(ActiveLearningProgress) + res = rig.setup_run( + inputs={"inp": [mols_with_scores]}, + parameters={"save_epochs": True, "save_location": Path()}, + ) + mols = res["out"].get() + assert mols is not None + assert len(mols) == len(mols_with_scores) + assert (Path() / "epoch-0.csv").exists() diff --git a/maize/steps/mai/misc/data/1stp_protein.pdb b/maize/steps/mai/misc/data/1stp_protein.pdb new file mode 100644 index 0000000..f783419 --- /dev/null +++ b/maize/steps/mai/misc/data/1stp_protein.pdb @@ -0,0 +1,902 @@ +ATOM 1 N ALA A 13 22.637 5.768 11.762 1.00 44.60 N +ATOM 2 CA ALA A 13 23.655 4.852 11.146 1.00 44.15 C +ATOM 3 C ALA A 13 24.276 5.552 9.942 1.00 43.61 C +ATOM 4 O ALA A 13 23.942 5.192 8.794 1.00 43.25 O +ATOM 5 CB ALA A 13 22.855 3.616 10.672 1.00 44.78 C +ATOM 6 N GLU A 14 25.105 6.547 10.225 1.00 43.22 N +ATOM 7 CA GLU A 14 25.757 7.295 9.106 1.00 42.92 C +ATOM 8 C GLU A 14 26.700 6.354 8.368 1.00 41.56 C +ATOM 9 O GLU A 14 26.518 6.056 7.172 1.00 40.18 O +ATOM 10 CB GLU A 14 26.466 8.527 9.586 1.00 45.21 C +ATOM 11 CG GLU A 14 27.845 8.854 8.986 1.00 47.97 C +ATOM 12 CD GLU A 14 28.867 9.066 10.093 1.00 50.45 C +ATOM 13 OE1 GLU A 14 28.521 9.455 11.215 1.00 51.48 O +ATOM 14 OE2 GLU A 14 30.036 8.755 9.757 1.00 51.38 O +ATOM 15 N ALA A 15 27.675 5.862 9.102 1.00 41.06 N +ATOM 16 CA ALA A 15 28.670 4.909 8.567 1.00 40.49 C +ATOM 17 C ALA A 15 27.967 3.731 7.889 1.00 39.77 C +ATOM 18 O ALA A 15 28.252 3.401 6.716 1.00 40.22 O +ATOM 19 CB ALA A 15 29.602 4.450 9.691 1.00 40.43 C +ATOM 20 N GLY A 16 27.052 3.130 8.627 1.00 38.49 N +ATOM 21 CA GLY A 16 26.260 1.979 8.240 1.00 36.65 C +ATOM 22 C GLY A 16 25.510 2.173 6.944 1.00 35.22 C +ATOM 23 O GLY A 16 25.704 1.376 6.004 1.00 34.92 O +ATOM 24 N ILE A 17 24.701 3.236 6.914 1.00 33.99 N +ATOM 25 CA ILE A 17 23.885 3.552 5.738 1.00 31.84 C +ATOM 26 C ILE A 17 24.692 3.950 4.514 1.00 30.62 C +ATOM 27 O ILE A 17 24.336 3.466 3.415 1.00 29.72 O +ATOM 28 CB ILE A 17 22.692 4.509 6.032 1.00 30.59 C +ATOM 29 CG1 ILE A 17 21.846 3.998 7.223 1.00 29.88 C +ATOM 30 CG2 ILE A 17 21.831 4.759 4.766 1.00 30.17 C +ATOM 31 CD1 ILE A 17 20.910 5.057 7.876 1.00 29.08 C +ATOM 32 N THR A 18 25.696 4.780 4.697 1.00 30.04 N +ATOM 33 CA THR A 18 26.543 5.243 3.598 1.00 29.04 C +ATOM 34 C THR A 18 27.140 4.054 2.851 1.00 28.21 C +ATOM 35 O THR A 18 27.625 3.098 3.487 1.00 28.76 O +ATOM 36 CB THR A 18 27.655 6.269 4.001 1.00 29.24 C +ATOM 37 OG1 THR A 18 27.016 7.258 4.855 1.00 31.12 O +ATOM 38 CG2 THR A 18 28.318 6.935 2.778 1.00 28.67 C +ATOM 39 N GLY A 19 27.077 4.127 1.533 1.00 26.95 N +ATOM 40 CA GLY A 19 27.589 3.066 0.677 1.00 25.82 C +ATOM 41 C GLY A 19 26.759 2.886 -0.582 1.00 24.95 C +ATOM 42 O GLY A 19 25.908 3.713 -0.928 1.00 24.79 O +ATOM 43 N THR A 20 27.089 1.799 -1.254 1.00 24.26 N +ATOM 44 CA THR A 20 26.448 1.364 -2.504 1.00 23.70 C +ATOM 45 C THR A 20 25.617 0.134 -2.174 1.00 23.24 C +ATOM 46 O THR A 20 26.185 -0.786 -1.558 1.00 23.64 O +ATOM 47 CB THR A 20 27.522 1.082 -3.619 1.00 23.37 C +ATOM 48 OG1 THR A 20 28.094 2.403 -3.938 1.00 24.35 O +ATOM 49 CG2 THR A 20 26.994 0.393 -4.878 1.00 23.02 C +ATOM 50 N TRP A 21 24.366 0.122 -2.552 1.00 22.64 N +ATOM 51 CA TRP A 21 23.460 -1.019 -2.257 1.00 22.01 C +ATOM 52 C TRP A 21 22.792 -1.485 -3.553 1.00 21.90 C +ATOM 53 O TRP A 21 22.637 -0.673 -4.482 1.00 21.96 O +ATOM 54 CB TRP A 21 22.373 -0.480 -1.310 1.00 21.05 C +ATOM 55 CG TRP A 21 22.813 0.111 -0.027 1.00 20.48 C +ATOM 56 CD1 TRP A 21 23.285 1.370 0.228 1.00 20.35 C +ATOM 57 CD2 TRP A 21 22.780 -0.560 1.246 1.00 20.29 C +ATOM 58 NE1 TRP A 21 23.567 1.523 1.568 1.00 20.70 N +ATOM 59 CE2 TRP A 21 23.271 0.355 2.210 1.00 20.31 C +ATOM 60 CE3 TRP A 21 22.395 -1.838 1.642 1.00 19.89 C +ATOM 61 CZ2 TRP A 21 23.362 0.014 3.552 1.00 20.32 C +ATOM 62 CZ3 TRP A 21 22.511 -2.184 2.971 1.00 19.86 C +ATOM 63 CH2 TRP A 21 22.967 -1.272 3.917 1.00 20.01 C +ATOM 64 N TYR A 22 22.367 -2.720 -3.586 1.00 21.84 N +ATOM 65 CA TYR A 22 21.665 -3.337 -4.707 1.00 21.44 C +ATOM 66 C TYR A 22 20.402 -4.034 -4.177 1.00 21.20 C +ATOM 67 O TYR A 22 20.429 -4.643 -3.094 1.00 21.54 O +ATOM 68 CB TYR A 22 22.522 -4.462 -5.355 1.00 22.44 C +ATOM 69 CG TYR A 22 23.910 -3.948 -5.654 1.00 23.56 C +ATOM 70 CD1 TYR A 22 24.180 -3.312 -6.866 1.00 23.82 C +ATOM 71 CD2 TYR A 22 24.914 -4.053 -4.687 1.00 24.10 C +ATOM 72 CE1 TYR A 22 25.441 -2.795 -7.117 1.00 24.71 C +ATOM 73 CE2 TYR A 22 26.183 -3.541 -4.935 1.00 25.16 C +ATOM 74 CZ TYR A 22 26.431 -2.919 -6.161 1.00 25.69 C +ATOM 75 OH TYR A 22 27.685 -2.422 -6.439 1.00 27.06 O +ATOM 76 N ASN A 23 19.357 -3.943 -4.968 1.00 20.71 N +ATOM 77 CA ASN A 23 18.094 -4.622 -4.582 1.00 20.28 C +ATOM 78 C ASN A 23 18.019 -5.894 -5.441 1.00 20.02 C +ATOM 79 O ASN A 23 18.869 -6.158 -6.306 1.00 19.94 O +ATOM 80 CB ASN A 23 16.909 -3.690 -4.587 1.00 20.09 C +ATOM 81 CG ASN A 23 16.405 -3.273 -5.953 1.00 19.72 C +ATOM 82 OD1 ASN A 23 16.817 -3.843 -6.991 1.00 19.72 O +ATOM 83 ND2 ASN A 23 15.526 -2.277 -5.990 1.00 18.49 N +ATOM 84 N GLN A 24 16.986 -6.649 -5.200 1.00 20.05 N +ATOM 85 CA GLN A 24 16.644 -7.892 -5.840 1.00 19.87 C +ATOM 86 C GLN A 24 16.462 -7.771 -7.335 1.00 20.21 C +ATOM 87 O GLN A 24 16.382 -8.859 -7.941 1.00 20.69 O +ATOM 88 CB GLN A 24 15.455 -8.589 -5.183 1.00 18.77 C +ATOM 89 CG GLN A 24 14.109 -8.051 -5.551 1.00 18.83 C +ATOM 90 CD GLN A 24 13.755 -6.679 -5.043 1.00 19.08 C +ATOM 91 OE1 GLN A 24 14.347 -6.131 -4.116 1.00 19.16 O +ATOM 92 NE2 GLN A 24 12.726 -6.081 -5.650 1.00 18.73 N +ATOM 93 N LEU A 25 16.365 -6.594 -7.917 1.00 20.21 N +ATOM 94 CA LEU A 25 16.205 -6.397 -9.351 1.00 20.44 C +ATOM 95 C LEU A 25 17.501 -5.953 -10.041 1.00 20.83 C +ATOM 96 O LEU A 25 17.486 -5.772 -11.278 1.00 21.24 O +ATOM 97 CB LEU A 25 15.125 -5.349 -9.630 1.00 20.19 C +ATOM 98 CG LEU A 25 13.726 -5.565 -9.119 1.00 20.31 C +ATOM 99 CD1 LEU A 25 12.904 -4.280 -9.164 1.00 19.90 C +ATOM 100 CD2 LEU A 25 13.072 -6.648 -9.968 1.00 20.44 C +ATOM 101 N GLY A 26 18.545 -5.703 -9.273 1.00 20.88 N +ATOM 102 CA GLY A 26 19.820 -5.250 -9.805 1.00 20.85 C +ATOM 103 C GLY A 26 19.908 -3.739 -9.864 1.00 21.25 C +ATOM 104 O GLY A 26 20.817 -3.187 -10.535 1.00 21.85 O +ATOM 105 N SER A 27 19.023 -3.047 -9.176 1.00 21.08 N +ATOM 106 CA SER A 27 19.066 -1.569 -9.167 1.00 21.11 C +ATOM 107 C SER A 27 20.175 -1.158 -8.200 1.00 21.27 C +ATOM 108 O SER A 27 20.447 -1.901 -7.236 1.00 21.37 O +ATOM 109 CB SER A 27 17.720 -0.974 -8.830 1.00 21.22 C +ATOM 110 OG SER A 27 16.760 -1.313 -9.833 1.00 21.28 O +ATOM 111 N THR A 28 20.776 -0.022 -8.444 1.00 21.25 N +ATOM 112 CA THR A 28 21.858 0.544 -7.672 1.00 21.37 C +ATOM 113 C THR A 28 21.433 1.841 -6.973 1.00 21.19 C +ATOM 114 O THR A 28 20.995 2.791 -7.650 1.00 21.38 O +ATOM 115 CB THR A 28 23.099 0.913 -8.602 1.00 22.62 C +ATOM 116 OG1 THR A 28 23.489 -0.317 -9.266 1.00 23.90 O +ATOM 117 CG2 THR A 28 24.236 1.595 -7.842 1.00 22.77 C +ATOM 118 N PHE A 29 21.650 1.838 -5.696 1.00 20.82 N +ATOM 119 CA PHE A 29 21.351 2.921 -4.760 1.00 20.63 C +ATOM 120 C PHE A 29 22.651 3.366 -4.086 1.00 21.31 C +ATOM 121 O PHE A 29 23.219 2.637 -3.247 1.00 21.63 O +ATOM 122 CB PHE A 29 20.289 2.437 -3.771 1.00 18.99 C +ATOM 123 CG PHE A 29 19.924 3.226 -2.572 1.00 17.52 C +ATOM 124 CD1 PHE A 29 19.624 4.589 -2.646 1.00 16.99 C +ATOM 125 CD2 PHE A 29 19.858 2.586 -1.324 1.00 17.15 C +ATOM 126 CE1 PHE A 29 19.269 5.312 -1.492 1.00 16.41 C +ATOM 127 CE2 PHE A 29 19.511 3.283 -0.168 1.00 16.67 C +ATOM 128 CZ PHE A 29 19.226 4.650 -0.261 1.00 16.24 C +ATOM 129 N ILE A 30 23.096 4.550 -4.459 1.00 21.61 N +ATOM 130 CA ILE A 30 24.331 5.124 -3.867 1.00 22.21 C +ATOM 131 C ILE A 30 23.926 6.266 -2.939 1.00 22.70 C +ATOM 132 O ILE A 30 23.442 7.293 -3.443 1.00 22.40 O +ATOM 133 CB ILE A 30 25.302 5.545 -5.027 1.00 21.94 C +ATOM 134 CG1 ILE A 30 25.631 4.294 -5.900 1.00 21.62 C +ATOM 135 CG2 ILE A 30 26.592 6.245 -4.544 1.00 21.36 C +ATOM 136 CD1 ILE A 30 26.284 4.632 -7.256 1.00 20.86 C +ATOM 137 N VAL A 31 24.091 6.077 -1.641 1.00 23.63 N +ATOM 138 CA VAL A 31 23.764 7.040 -0.618 1.00 24.73 C +ATOM 139 C VAL A 31 24.943 7.444 0.315 1.00 25.63 C +ATOM 140 O VAL A 31 25.874 6.714 0.599 1.00 26.16 O +ATOM 141 CB VAL A 31 22.710 6.502 0.410 1.00 24.33 C +ATOM 142 CG1 VAL A 31 21.366 7.110 0.350 1.00 24.56 C +ATOM 143 CG2 VAL A 31 22.772 5.017 0.528 1.00 24.61 C +ATOM 144 N THR A 32 24.698 8.599 0.895 1.00 25.81 N +ATOM 145 CA THR A 32 25.480 9.272 1.883 1.00 26.54 C +ATOM 146 C THR A 32 24.477 9.765 2.974 1.00 27.20 C +ATOM 147 O THR A 32 23.568 10.533 2.624 1.00 27.42 O +ATOM 148 CB THR A 32 26.253 10.564 1.426 1.00 26.84 C +ATOM 149 OG1 THR A 32 26.920 10.224 0.193 1.00 28.33 O +ATOM 150 CG2 THR A 32 27.206 11.021 2.539 1.00 26.54 C +ATOM 151 N ALA A 33 24.707 9.315 4.179 1.00 27.73 N +ATOM 152 CA ALA A 33 23.840 9.711 5.293 1.00 28.49 C +ATOM 153 C ALA A 33 24.523 10.862 6.020 1.00 29.30 C +ATOM 154 O ALA A 33 25.606 10.620 6.585 1.00 29.92 O +ATOM 155 CB ALA A 33 23.598 8.516 6.183 1.00 28.47 C +ATOM 156 N GLY A 34 23.945 12.039 5.978 1.00 29.42 N +ATOM 157 CA GLY A 34 24.472 13.215 6.660 1.00 29.94 C +ATOM 158 C GLY A 34 24.231 13.047 8.166 1.00 30.70 C +ATOM 159 O GLY A 34 23.364 12.288 8.613 1.00 30.58 O +ATOM 160 N ALA A 35 25.011 13.794 8.920 1.00 31.50 N +ATOM 161 CA ALA A 35 25.010 13.822 10.383 1.00 31.85 C +ATOM 162 C ALA A 35 23.675 14.336 10.918 1.00 32.18 C +ATOM 163 O ALA A 35 23.286 13.959 12.033 1.00 32.80 O +ATOM 164 CB ALA A 35 26.099 14.789 10.870 1.00 32.25 C +ATOM 165 N ASP A 36 23.066 15.195 10.142 1.00 31.87 N +ATOM 166 CA ASP A 36 21.800 15.850 10.408 1.00 31.42 C +ATOM 167 C ASP A 36 20.565 15.073 9.947 1.00 30.61 C +ATOM 168 O ASP A 36 19.481 15.709 9.826 1.00 30.77 O +ATOM 169 CB ASP A 36 21.836 17.203 9.593 1.00 32.66 C +ATOM 170 CG ASP A 36 22.032 16.817 8.119 1.00 33.96 C +ATOM 171 OD1 ASP A 36 22.715 15.807 7.849 1.00 34.55 O +ATOM 172 OD2 ASP A 36 21.500 17.558 7.259 1.00 34.25 O +ATOM 173 N GLY A 37 20.696 13.810 9.632 1.00 29.48 N +ATOM 174 CA GLY A 37 19.573 12.989 9.186 1.00 27.95 C +ATOM 175 C GLY A 37 19.171 13.168 7.741 1.00 26.60 C +ATOM 176 O GLY A 37 18.034 12.806 7.369 1.00 26.00 O +ATOM 177 N ALA A 38 20.086 13.683 6.932 1.00 25.74 N +ATOM 178 CA ALA A 38 19.845 13.896 5.492 1.00 24.69 C +ATOM 179 C ALA A 38 20.443 12.750 4.671 1.00 24.04 C +ATOM 180 O ALA A 38 21.480 12.174 5.047 1.00 24.17 O +ATOM 181 CB ALA A 38 20.367 15.233 5.042 1.00 23.93 C +ATOM 182 N LEU A 39 19.729 12.409 3.608 1.00 23.06 N +ATOM 183 CA LEU A 39 20.141 11.349 2.674 1.00 22.06 C +ATOM 184 C LEU A 39 20.215 12.031 1.281 1.00 21.84 C +ATOM 185 O LEU A 39 19.258 12.763 0.937 1.00 21.95 O +ATOM 186 CB LEU A 39 19.167 10.217 2.673 1.00 20.95 C +ATOM 187 CG LEU A 39 18.853 9.261 3.766 1.00 20.15 C +ATOM 188 CD1 LEU A 39 17.776 8.269 3.253 1.00 19.73 C +ATOM 189 CD2 LEU A 39 20.058 8.473 4.267 1.00 19.35 C +ATOM 190 N THR A 40 21.311 11.811 0.612 1.00 21.43 N +ATOM 191 CA THR A 40 21.515 12.360 -0.742 1.00 21.58 C +ATOM 192 C THR A 40 22.259 11.282 -1.523 1.00 21.54 C +ATOM 193 O THR A 40 22.885 10.392 -0.891 1.00 22.18 O +ATOM 194 CB THR A 40 22.142 13.786 -0.806 1.00 22.00 C +ATOM 195 OG1 THR A 40 23.552 13.602 -0.506 1.00 23.37 O +ATOM 196 CG2 THR A 40 21.564 14.808 0.174 1.00 21.45 C +ATOM 197 N GLY A 41 22.146 11.278 -2.830 1.00 20.99 N +ATOM 198 CA GLY A 41 22.809 10.241 -3.619 1.00 20.35 C +ATOM 199 C GLY A 41 22.198 10.134 -5.006 1.00 20.35 C +ATOM 200 O GLY A 41 21.601 11.058 -5.571 1.00 20.66 O +ATOM 201 N THR A 42 22.359 8.936 -5.513 1.00 19.99 N +ATOM 202 CA THR A 42 21.958 8.561 -6.875 1.00 19.44 C +ATOM 203 C THR A 42 21.253 7.232 -6.905 1.00 19.63 C +ATOM 204 O THR A 42 21.579 6.348 -6.079 1.00 20.04 O +ATOM 205 CB THR A 42 23.374 8.473 -7.624 1.00 18.87 C +ATOM 206 OG1 THR A 42 23.494 9.693 -8.370 1.00 19.74 O +ATOM 207 CG2 THR A 42 23.745 7.188 -8.271 1.00 18.38 C +ATOM 208 N TYR A 43 20.313 7.114 -7.840 1.00 19.30 N +ATOM 209 CA TYR A 43 19.562 5.875 -8.014 1.00 19.01 C +ATOM 210 C TYR A 43 19.528 5.541 -9.507 1.00 19.71 C +ATOM 211 O TYR A 43 19.314 6.428 -10.347 1.00 19.79 O +ATOM 212 CB TYR A 43 18.119 5.957 -7.475 1.00 17.53 C +ATOM 213 CG TYR A 43 17.509 4.591 -7.205 1.00 16.48 C +ATOM 214 CD1 TYR A 43 16.910 3.828 -8.213 1.00 15.58 C +ATOM 215 CD2 TYR A 43 17.545 4.068 -5.912 1.00 16.18 C +ATOM 216 CE1 TYR A 43 16.372 2.579 -7.972 1.00 15.37 C +ATOM 217 CE2 TYR A 43 16.996 2.820 -5.633 1.00 16.42 C +ATOM 218 CZ TYR A 43 16.399 2.086 -6.666 1.00 16.74 C +ATOM 219 OH TYR A 43 15.879 0.861 -6.317 1.00 17.51 O +ATOM 220 N GLU A 44 19.731 4.266 -9.771 1.00 20.30 N +ATOM 221 CA GLU A 44 19.679 3.749 -11.155 1.00 20.76 C +ATOM 222 C GLU A 44 18.907 2.423 -11.117 1.00 20.61 C +ATOM 223 O GLU A 44 19.262 1.482 -10.400 1.00 20.49 O +ATOM 224 CB GLU A 44 21.048 3.519 -11.717 1.00 22.61 C +ATOM 225 CG GLU A 44 21.200 2.617 -12.939 1.00 24.44 C +ATOM 226 CD GLU A 44 22.586 2.714 -13.531 1.00 25.93 C +ATOM 227 OE1 GLU A 44 23.511 3.223 -12.929 1.00 26.65 O +ATOM 228 OE2 GLU A 44 22.632 2.250 -14.677 1.00 27.68 O +ATOM 229 N SER A 45 17.830 2.407 -11.863 1.00 20.51 N +ATOM 230 CA SER A 45 16.900 1.311 -12.007 1.00 20.54 C +ATOM 231 C SER A 45 17.263 0.355 -13.127 1.00 21.02 C +ATOM 232 O SER A 45 17.630 0.756 -14.258 1.00 21.74 O +ATOM 233 CB SER A 45 15.482 1.865 -12.268 1.00 19.82 C +ATOM 234 OG SER A 45 14.544 0.813 -12.082 1.00 19.60 O +ATOM 235 N ALA A 46 17.129 -0.917 -12.820 1.00 21.06 N +ATOM 236 CA ALA A 46 17.404 -1.996 -13.776 1.00 20.90 C +ATOM 237 C ALA A 46 16.163 -2.256 -14.621 1.00 21.05 C +ATOM 238 O ALA A 46 16.231 -3.088 -15.550 1.00 21.90 O +ATOM 239 CB ALA A 46 17.761 -3.260 -12.974 1.00 20.41 C +ATOM 240 N VAL A 47 15.062 -1.626 -14.286 1.00 20.71 N +ATOM 241 CA VAL A 47 13.779 -1.828 -14.973 1.00 20.55 C +ATOM 242 C VAL A 47 12.989 -0.521 -15.090 1.00 20.47 C +ATOM 243 O VAL A 47 13.321 0.479 -14.462 1.00 20.37 O +ATOM 244 CB VAL A 47 12.948 -2.883 -14.178 1.00 20.03 C +ATOM 245 CG1 VAL A 47 13.660 -4.181 -13.920 1.00 19.25 C +ATOM 246 CG2 VAL A 47 12.436 -2.297 -12.854 1.00 20.03 C +ATOM 247 N GLY A 48 11.949 -0.587 -15.886 1.00 20.68 N +ATOM 248 CA GLY A 48 11.032 0.500 -16.128 1.00 20.99 C +ATOM 249 C GLY A 48 11.504 1.583 -17.076 1.00 21.14 C +ATOM 250 O GLY A 48 12.520 1.485 -17.760 1.00 21.67 O +ATOM 251 N ASN A 49 10.714 2.649 -17.113 1.00 21.07 N +ATOM 252 CA ASN A 49 10.959 3.808 -17.958 1.00 21.26 C +ATOM 253 C ASN A 49 12.072 4.664 -17.369 1.00 21.40 C +ATOM 254 O ASN A 49 11.872 5.824 -16.948 1.00 21.08 O +ATOM 255 CB ASN A 49 9.659 4.509 -18.308 1.00 21.46 C +ATOM 256 CG ASN A 49 9.819 5.461 -19.473 1.00 22.31 C +ATOM 257 OD1 ASN A 49 8.969 6.328 -19.705 1.00 23.11 O +ATOM 258 ND2 ASN A 49 10.909 5.360 -20.230 1.00 23.50 N +ATOM 259 N ALA A 50 13.264 4.071 -17.391 1.00 21.71 N +ATOM 260 CA ALA A 50 14.448 4.747 -16.826 1.00 22.17 C +ATOM 261 C ALA A 50 15.747 4.318 -17.492 1.00 22.28 C +ATOM 262 O ALA A 50 15.844 3.239 -18.059 1.00 22.49 O +ATOM 263 CB ALA A 50 14.527 4.349 -15.330 1.00 22.33 C +ATOM 264 N GLU A 51 16.732 5.189 -17.359 1.00 22.30 N +ATOM 265 CA GLU A 51 18.076 4.961 -17.884 1.00 22.89 C +ATOM 266 C GLU A 51 19.062 5.911 -17.192 1.00 22.78 C +ATOM 267 O GLU A 51 18.768 7.112 -17.011 1.00 23.09 O +ATOM 268 CB GLU A 51 18.221 5.188 -19.385 1.00 24.46 C +ATOM 269 CG GLU A 51 18.300 6.626 -19.891 1.00 26.20 C +ATOM 270 CD GLU A 51 18.376 6.752 -21.375 1.00 27.91 C +ATOM 271 OE1 GLU A 51 17.251 6.767 -21.916 1.00 29.09 O +ATOM 272 OE2 GLU A 51 19.397 6.800 -22.033 1.00 28.99 O +ATOM 273 N SER A 52 20.186 5.325 -16.840 1.00 22.49 N +ATOM 274 CA SER A 52 21.277 6.059 -16.183 1.00 22.57 C +ATOM 275 C SER A 52 20.923 6.402 -14.748 1.00 22.55 C +ATOM 276 O SER A 52 20.078 5.707 -14.140 1.00 22.38 O +ATOM 277 CB SER A 52 21.750 7.214 -17.025 1.00 22.90 C +ATOM 278 OG SER A 52 23.074 7.555 -16.713 1.00 24.14 O +ATOM 279 N ARG A 53 21.553 7.425 -14.186 1.00 22.65 N +ATOM 280 CA ARG A 53 21.356 7.846 -12.823 1.00 22.38 C +ATOM 281 C ARG A 53 20.462 9.030 -12.601 1.00 22.06 C +ATOM 282 O ARG A 53 20.428 9.981 -13.376 1.00 23.03 O +ATOM 283 CB ARG A 53 22.486 7.745 -11.884 1.00 22.92 C +ATOM 284 CG ARG A 53 23.928 7.853 -12.146 1.00 23.40 C +ATOM 285 CD ARG A 53 24.708 6.684 -11.580 1.00 23.74 C +ATOM 286 NE ARG A 53 25.983 7.076 -11.078 1.00 24.51 N +ATOM 287 CZ ARG A 53 27.051 6.464 -10.623 1.00 24.47 C +ATOM 288 NH1 ARG A 53 27.204 5.158 -10.564 1.00 24.39 N +ATOM 289 NH2 ARG A 53 28.091 7.202 -10.205 1.00 25.30 N +ATOM 290 N TYR A 54 19.681 8.918 -11.523 1.00 21.11 N +ATOM 291 CA TYR A 54 18.725 9.923 -11.065 1.00 20.10 C +ATOM 292 C TYR A 54 19.104 10.397 -9.656 1.00 19.90 C +ATOM 293 O TYR A 54 19.636 9.622 -8.832 1.00 19.73 O +ATOM 294 CB TYR A 54 17.271 9.365 -11.040 1.00 18.45 C +ATOM 295 CG TYR A 54 16.817 8.909 -12.407 1.00 17.81 C +ATOM 296 CD1 TYR A 54 17.210 7.658 -12.899 1.00 17.68 C +ATOM 297 CD2 TYR A 54 16.048 9.723 -13.233 1.00 17.37 C +ATOM 298 CE1 TYR A 54 16.824 7.231 -14.163 1.00 17.83 C +ATOM 299 CE2 TYR A 54 15.652 9.315 -14.506 1.00 17.15 C +ATOM 300 CZ TYR A 54 16.036 8.070 -14.969 1.00 17.66 C +ATOM 301 OH TYR A 54 15.670 7.673 -16.218 1.00 18.10 O +ATOM 302 N VAL A 55 18.786 11.656 -9.418 1.00 19.66 N +ATOM 303 CA VAL A 55 19.028 12.269 -8.104 1.00 19.61 C +ATOM 304 C VAL A 55 17.943 11.772 -7.123 1.00 19.81 C +ATOM 305 O VAL A 55 16.761 11.603 -7.490 1.00 19.81 O +ATOM 306 CB VAL A 55 19.026 13.804 -8.239 1.00 18.98 C +ATOM 307 CG1 VAL A 55 18.815 14.487 -6.882 1.00 18.78 C +ATOM 308 CG2 VAL A 55 20.245 14.334 -8.912 1.00 18.47 C +ATOM 309 N LEU A 56 18.385 11.560 -5.892 1.00 19.86 N +ATOM 310 CA LEU A 56 17.532 11.137 -4.791 1.00 20.10 C +ATOM 311 C LEU A 56 17.788 12.069 -3.598 1.00 20.53 C +ATOM 312 O LEU A 56 18.890 12.630 -3.436 1.00 21.23 O +ATOM 313 CB LEU A 56 17.715 9.672 -4.437 1.00 19.82 C +ATOM 314 CG LEU A 56 18.909 9.191 -3.672 1.00 19.81 C +ATOM 315 CD1 LEU A 56 18.793 9.353 -2.164 1.00 19.73 C +ATOM 316 CD2 LEU A 56 19.206 7.729 -4.021 1.00 19.68 C +ATOM 317 N THR A 57 16.747 12.185 -2.806 1.00 20.46 N +ATOM 318 CA THR A 57 16.785 12.995 -1.571 1.00 20.38 C +ATOM 319 C THR A 57 15.959 12.255 -0.536 1.00 20.17 C +ATOM 320 O THR A 57 14.912 11.697 -0.955 1.00 20.00 O +ATOM 321 CB THR A 57 16.313 14.456 -1.821 1.00 20.87 C +ATOM 322 OG1 THR A 57 16.899 15.231 -0.729 1.00 22.97 O +ATOM 323 CG2 THR A 57 14.816 14.694 -1.900 1.00 20.37 C +ATOM 324 N GLY A 58 16.391 12.228 0.706 1.00 20.09 N +ATOM 325 CA GLY A 58 15.611 11.533 1.754 1.00 20.18 C +ATOM 326 C GLY A 58 15.987 11.995 3.138 1.00 20.39 C +ATOM 327 O GLY A 58 16.738 12.962 3.287 1.00 20.53 O +ATOM 328 N ARG A 59 15.461 11.298 4.133 1.00 20.68 N +ATOM 329 CA ARG A 59 15.712 11.605 5.559 1.00 21.47 C +ATOM 330 C ARG A 59 15.757 10.295 6.334 1.00 21.84 C +ATOM 331 O ARG A 59 15.085 9.352 5.886 1.00 21.89 O +ATOM 332 CB ARG A 59 14.585 12.478 6.142 1.00 21.92 C +ATOM 333 CG ARG A 59 14.352 13.822 5.482 1.00 22.75 C +ATOM 334 CD ARG A 59 15.378 14.851 5.803 1.00 23.47 C +ATOM 335 NE ARG A 59 15.427 15.104 7.250 1.00 24.29 N +ATOM 336 CZ ARG A 59 16.435 15.786 7.823 1.00 25.38 C +ATOM 337 NH1 ARG A 59 17.372 16.300 7.038 1.00 27.19 N +ATOM 338 NH2 ARG A 59 16.484 15.965 9.134 1.00 25.32 N +ATOM 339 N TYR A 60 16.487 10.248 7.431 1.00 22.39 N +ATOM 340 CA TYR A 60 16.561 9.023 8.255 1.00 22.68 C +ATOM 341 C TYR A 60 16.634 9.407 9.730 1.00 22.87 C +ATOM 342 O TYR A 60 17.000 10.562 10.018 1.00 22.87 O +ATOM 343 CB TYR A 60 17.725 8.113 7.847 1.00 23.06 C +ATOM 344 CG TYR A 60 19.066 8.610 8.324 1.00 23.70 C +ATOM 345 CD1 TYR A 60 19.657 9.723 7.731 1.00 24.01 C +ATOM 346 CD2 TYR A 60 19.721 8.014 9.404 1.00 24.48 C +ATOM 347 CE1 TYR A 60 20.885 10.209 8.171 1.00 24.63 C +ATOM 348 CE2 TYR A 60 20.947 8.495 9.874 1.00 24.62 C +ATOM 349 CZ TYR A 60 21.521 9.601 9.247 1.00 24.90 C +ATOM 350 OH TYR A 60 22.718 10.122 9.645 1.00 25.59 O +ATOM 351 N ASP A 61 16.265 8.441 10.579 1.00 22.88 N +ATOM 352 CA ASP A 61 16.312 8.662 12.035 1.00 23.16 C +ATOM 353 C ASP A 61 17.804 8.690 12.443 1.00 23.72 C +ATOM 354 O ASP A 61 18.452 7.626 12.478 1.00 23.90 O +ATOM 355 CB ASP A 61 15.564 7.577 12.805 1.00 22.63 C +ATOM 356 CG ASP A 61 15.693 7.761 14.314 1.00 22.73 C +ATOM 357 OD1 ASP A 61 16.285 8.751 14.806 1.00 22.93 O +ATOM 358 OD2 ASP A 61 15.166 6.908 15.048 1.00 22.37 O +ATOM 359 N SER A 62 18.298 9.882 12.733 1.00 23.97 N +ATOM 360 CA SER A 62 19.698 10.044 13.123 1.00 24.31 C +ATOM 361 C SER A 62 19.974 9.704 14.573 1.00 24.40 C +ATOM 362 O SER A 62 21.156 9.813 14.965 1.00 24.89 O +ATOM 363 CB SER A 62 20.297 11.376 12.737 1.00 24.57 C +ATOM 364 OG SER A 62 19.607 12.378 13.472 1.00 25.77 O +ATOM 365 N ALA A 63 19.003 9.278 15.346 1.00 24.12 N +ATOM 366 CA ALA A 63 19.269 8.898 16.767 1.00 23.76 C +ATOM 367 C ALA A 63 18.360 7.718 17.082 1.00 23.93 C +ATOM 368 O ALA A 63 17.410 7.839 17.882 1.00 24.24 O +ATOM 369 CB ALA A 63 19.076 10.092 17.653 1.00 22.60 C +ATOM 370 N PRO A 64 18.640 6.602 16.427 1.00 23.83 N +ATOM 371 CA PRO A 64 17.851 5.382 16.587 1.00 24.35 C +ATOM 372 C PRO A 64 17.853 4.863 18.012 1.00 25.44 C +ATOM 373 O PRO A 64 18.827 5.082 18.751 1.00 25.98 O +ATOM 374 CB PRO A 64 18.499 4.371 15.627 1.00 23.95 C +ATOM 375 CG PRO A 64 19.774 4.957 15.179 1.00 23.67 C +ATOM 376 CD PRO A 64 19.744 6.439 15.475 1.00 23.75 C +ATOM 377 N ALA A 65 16.792 4.173 18.399 1.00 26.56 N +ATOM 378 CA ALA A 65 16.691 3.580 19.740 1.00 28.11 C +ATOM 379 C ALA A 65 17.923 2.666 19.915 1.00 29.73 C +ATOM 380 O ALA A 65 18.509 2.197 18.935 1.00 29.84 O +ATOM 381 CB ALA A 65 15.461 2.709 19.885 1.00 27.40 C +ATOM 382 N THR A 66 18.223 2.439 21.189 1.00 31.26 N +ATOM 383 CA THR A 66 19.392 1.585 21.541 1.00 32.32 C +ATOM 384 C THR A 66 19.024 0.147 21.763 1.00 32.38 C +ATOM 385 O THR A 66 19.963 -0.692 21.902 1.00 32.94 O +ATOM 386 CB THR A 66 20.247 2.286 22.650 1.00 33.96 C +ATOM 387 OG1 THR A 66 20.663 3.554 21.962 1.00 35.59 O +ATOM 388 CG2 THR A 66 21.508 1.548 23.102 1.00 34.37 C +ATOM 389 N ASP A 67 17.753 -0.225 21.717 1.00 31.80 N +ATOM 390 CA ASP A 67 17.317 -1.607 21.933 1.00 31.33 C +ATOM 391 C ASP A 67 17.572 -2.552 20.772 1.00 31.31 C +ATOM 392 O ASP A 67 17.005 -3.680 20.789 1.00 31.27 O +ATOM 393 CB ASP A 67 15.789 -1.637 22.264 1.00 30.78 C +ATOM 394 CG ASP A 67 15.027 -1.077 21.078 1.00 31.00 C +ATOM 395 OD1 ASP A 67 15.688 -0.776 20.059 1.00 31.14 O +ATOM 396 OD2 ASP A 67 13.794 -0.892 21.199 1.00 30.91 O +ATOM 397 N GLY A 68 18.299 -2.125 19.764 1.00 31.35 N +ATOM 398 CA GLY A 68 18.569 -2.991 18.583 1.00 30.67 C +ATOM 399 C GLY A 68 17.411 -3.058 17.599 1.00 29.92 C +ATOM 400 O GLY A 68 17.220 -4.107 16.938 1.00 29.99 O +ATOM 401 N SER A 69 16.613 -2.012 17.476 1.00 28.81 N +ATOM 402 CA SER A 69 15.505 -1.941 16.490 1.00 26.96 C +ATOM 403 C SER A 69 16.194 -1.328 15.228 1.00 25.84 C +ATOM 404 O SER A 69 17.297 -0.758 15.401 1.00 26.04 O +ATOM 405 CB SER A 69 14.502 -0.876 16.882 1.00 27.05 C +ATOM 406 OG SER A 69 13.910 -1.094 18.104 1.00 29.05 O +ATOM 407 N GLY A 70 15.507 -1.407 14.122 1.00 24.34 N +ATOM 408 CA GLY A 70 16.062 -0.857 12.851 1.00 22.71 C +ATOM 409 C GLY A 70 15.913 0.672 12.891 1.00 21.50 C +ATOM 410 O GLY A 70 15.247 1.206 13.785 1.00 21.07 O +ATOM 411 N THR A 71 16.541 1.317 11.955 1.00 21.01 N +ATOM 412 CA THR A 71 16.518 2.780 11.791 1.00 20.96 C +ATOM 413 C THR A 71 15.534 3.146 10.672 1.00 20.82 C +ATOM 414 O THR A 71 15.748 2.701 9.510 1.00 21.63 O +ATOM 415 CB THR A 71 17.971 3.251 11.334 1.00 21.47 C +ATOM 416 OG1 THR A 71 18.891 2.854 12.379 1.00 22.30 O +ATOM 417 CG2 THR A 71 18.057 4.728 10.967 1.00 21.36 C +ATOM 418 N ALA A 72 14.515 3.894 10.974 1.00 19.92 N +ATOM 419 CA ALA A 72 13.488 4.310 10.000 1.00 19.22 C +ATOM 420 C ALA A 72 14.093 5.303 9.014 1.00 19.03 C +ATOM 421 O ALA A 72 14.913 6.169 9.418 1.00 19.56 O +ATOM 422 CB ALA A 72 12.304 4.874 10.745 1.00 18.54 C +ATOM 423 N LEU A 73 13.733 5.170 7.752 1.00 18.24 N +ATOM 424 CA LEU A 73 14.277 6.062 6.705 1.00 17.90 C +ATOM 425 C LEU A 73 13.342 6.067 5.498 1.00 17.49 C +ATOM 426 O LEU A 73 12.448 5.208 5.391 1.00 17.30 O +ATOM 427 CB LEU A 73 15.715 5.592 6.422 1.00 17.99 C +ATOM 428 CG LEU A 73 15.995 4.578 5.345 1.00 18.31 C +ATOM 429 CD1 LEU A 73 17.457 4.185 5.226 1.00 18.18 C +ATOM 430 CD2 LEU A 73 15.158 3.314 5.523 1.00 18.78 C +ATOM 431 N GLY A 74 13.570 7.022 4.605 1.00 16.96 N +ATOM 432 CA GLY A 74 12.801 7.136 3.367 1.00 16.50 C +ATOM 433 C GLY A 74 13.561 8.018 2.376 1.00 16.33 C +ATOM 434 O GLY A 74 14.414 8.817 2.784 1.00 16.59 O +ATOM 435 N TRP A 75 13.225 7.855 1.107 1.00 15.77 N +ATOM 436 CA TRP A 75 13.811 8.648 0.020 1.00 15.12 C +ATOM 437 C TRP A 75 12.837 8.654 -1.170 1.00 14.91 C +ATOM 438 O TRP A 75 11.902 7.847 -1.231 1.00 14.72 O +ATOM 439 CB TRP A 75 15.236 8.312 -0.283 1.00 14.17 C +ATOM 440 CG TRP A 75 15.417 7.049 -1.063 1.00 14.53 C +ATOM 441 CD1 TRP A 75 15.457 6.916 -2.424 1.00 14.24 C +ATOM 442 CD2 TRP A 75 15.552 5.722 -0.516 1.00 13.95 C +ATOM 443 NE1 TRP A 75 15.635 5.591 -2.754 1.00 14.44 N +ATOM 444 CE2 TRP A 75 15.698 4.840 -1.611 1.00 13.93 C +ATOM 445 CE3 TRP A 75 15.583 5.223 0.777 1.00 13.73 C +ATOM 446 CZ2 TRP A 75 15.868 3.475 -1.452 1.00 13.67 C +ATOM 447 CZ3 TRP A 75 15.768 3.854 0.938 1.00 14.12 C +ATOM 448 CH2 TRP A 75 15.902 2.986 -0.153 1.00 13.90 C +ATOM 449 N THR A 76 13.030 9.607 -2.049 1.00 14.94 N +ATOM 450 CA THR A 76 12.293 9.887 -3.245 1.00 14.73 C +ATOM 451 C THR A 76 13.278 10.132 -4.426 1.00 14.64 C +ATOM 452 O THR A 76 14.368 10.650 -4.318 1.00 13.99 O +ATOM 453 CB THR A 76 11.424 11.227 -3.172 1.00 15.11 C +ATOM 454 OG1 THR A 76 10.747 11.212 -1.881 1.00 16.46 O +ATOM 455 CG2 THR A 76 10.489 11.480 -4.337 1.00 14.05 C +ATOM 456 N VAL A 77 12.732 9.736 -5.573 1.00 15.13 N +ATOM 457 CA VAL A 77 13.345 9.878 -6.879 1.00 15.41 C +ATOM 458 C VAL A 77 12.246 10.332 -7.868 1.00 15.79 C +ATOM 459 O VAL A 77 11.257 9.599 -7.967 1.00 15.84 O +ATOM 460 CB VAL A 77 13.959 8.552 -7.374 1.00 15.49 C +ATOM 461 CG1 VAL A 77 14.371 8.642 -8.838 1.00 15.47 C +ATOM 462 CG2 VAL A 77 15.104 8.076 -6.503 1.00 15.45 C +ATOM 463 N ALA A 78 12.448 11.484 -8.459 1.00 16.38 N +ATOM 464 CA ALA A 78 11.527 11.980 -9.524 1.00 16.81 C +ATOM 465 C ALA A 78 12.254 11.469 -10.801 1.00 17.43 C +ATOM 466 O ALA A 78 13.432 11.828 -10.998 1.00 17.74 O +ATOM 467 CB ALA A 78 11.341 13.462 -9.535 1.00 15.89 C +ATOM 468 N TRP A 79 11.572 10.629 -11.544 1.00 17.93 N +ATOM 469 CA TRP A 79 12.090 9.978 -12.733 1.00 18.38 C +ATOM 470 C TRP A 79 12.350 10.830 -13.954 1.00 19.61 C +ATOM 471 O TRP A 79 11.865 10.561 -15.078 1.00 19.91 O +ATOM 472 CB TRP A 79 11.396 8.658 -13.040 1.00 15.89 C +ATOM 473 CG TRP A 79 11.396 7.697 -11.898 1.00 14.50 C +ATOM 474 CD1 TRP A 79 10.366 7.465 -11.028 1.00 13.80 C +ATOM 475 CD2 TRP A 79 12.478 6.839 -11.487 1.00 13.65 C +ATOM 476 NE1 TRP A 79 10.747 6.511 -10.106 1.00 13.50 N +ATOM 477 CE2 TRP A 79 12.027 6.115 -10.358 1.00 13.32 C +ATOM 478 CE3 TRP A 79 13.763 6.620 -11.971 1.00 13.05 C +ATOM 479 CZ2 TRP A 79 12.815 5.175 -9.707 1.00 12.85 C +ATOM 480 CZ3 TRP A 79 14.556 5.692 -11.320 1.00 12.55 C +ATOM 481 CH2 TRP A 79 14.085 4.970 -10.228 1.00 12.71 C +ATOM 482 N LYS A 80 13.182 11.819 -13.756 1.00 20.50 N +ATOM 483 CA LYS A 80 13.627 12.753 -14.770 1.00 22.10 C +ATOM 484 C LYS A 80 15.121 13.069 -14.602 1.00 23.13 C +ATOM 485 O LYS A 80 15.569 13.442 -13.502 1.00 23.31 O +ATOM 486 CB LYS A 80 12.848 14.060 -14.662 1.00 22.90 C +ATOM 487 CG LYS A 80 13.478 15.213 -15.433 1.00 23.45 C +ATOM 488 CD LYS A 80 12.636 16.462 -15.313 1.00 24.90 C +ATOM 489 CE LYS A 80 13.167 17.544 -16.231 1.00 26.54 C +ATOM 490 NZ LYS A 80 14.615 17.805 -15.973 1.00 27.56 N +ATOM 491 N ASN A 81 15.843 12.895 -15.679 1.00 24.04 N +ATOM 492 CA ASN A 81 17.289 13.196 -15.767 1.00 24.85 C +ATOM 493 C ASN A 81 17.477 13.787 -17.178 1.00 26.05 C +ATOM 494 O ASN A 81 16.462 14.057 -17.869 1.00 26.40 O +ATOM 495 CB ASN A 81 18.184 12.065 -15.367 1.00 23.44 C +ATOM 496 CG ASN A 81 18.187 10.899 -16.333 1.00 23.03 C +ATOM 497 OD1 ASN A 81 17.588 11.000 -17.403 1.00 23.38 O +ATOM 498 ND2 ASN A 81 18.838 9.791 -15.984 1.00 22.69 N +ATOM 499 N ASN A 82 18.707 13.987 -17.578 1.00 27.13 N +ATOM 500 CA ASN A 82 19.071 14.534 -18.878 1.00 27.55 C +ATOM 501 C ASN A 82 18.641 13.664 -20.049 1.00 27.53 C +ATOM 502 O ASN A 82 18.407 14.230 -21.126 1.00 27.96 O +ATOM 503 CB ASN A 82 20.596 14.773 -18.947 1.00 29.47 C +ATOM 504 CG ASN A 82 20.921 16.081 -18.256 1.00 31.26 C +ATOM 505 OD1 ASN A 82 20.259 17.088 -18.602 1.00 32.58 O +ATOM 506 ND2 ASN A 82 21.827 16.026 -17.290 1.00 31.52 N +ATOM 507 N TYR A 83 18.618 12.368 -19.874 1.00 27.15 N +ATOM 508 CA TYR A 83 18.255 11.426 -20.913 1.00 27.24 C +ATOM 509 C TYR A 83 16.773 11.249 -21.059 1.00 27.16 C +ATOM 510 O TYR A 83 16.358 11.075 -22.240 1.00 28.09 O +ATOM 511 CB TYR A 83 19.005 10.081 -20.801 1.00 28.45 C +ATOM 512 CG TYR A 83 20.473 10.357 -20.488 1.00 29.58 C +ATOM 513 CD1 TYR A 83 21.336 10.798 -21.483 1.00 29.81 C +ATOM 514 CD2 TYR A 83 20.954 10.235 -19.182 1.00 30.17 C +ATOM 515 CE1 TYR A 83 22.663 11.078 -21.203 1.00 30.28 C +ATOM 516 CE2 TYR A 83 22.285 10.500 -18.891 1.00 30.88 C +ATOM 517 CZ TYR A 83 23.138 10.924 -19.912 1.00 30.86 C +ATOM 518 OH TYR A 83 24.448 11.237 -19.653 1.00 31.59 O +ATOM 519 N ARG A 84 15.998 11.279 -19.987 1.00 26.27 N +ATOM 520 CA ARG A 84 14.559 11.133 -20.114 1.00 25.50 C +ATOM 521 C ARG A 84 13.740 11.606 -18.940 1.00 24.90 C +ATOM 522 O ARG A 84 14.264 11.998 -17.910 1.00 25.04 O +ATOM 523 CB ARG A 84 14.067 9.799 -20.570 1.00 25.45 C +ATOM 524 CG ARG A 84 14.396 8.599 -19.751 1.00 25.46 C +ATOM 525 CD ARG A 84 14.694 7.463 -20.654 1.00 25.86 C +ATOM 526 NE ARG A 84 13.672 6.441 -20.703 1.00 26.45 N +ATOM 527 CZ ARG A 84 14.056 5.262 -21.245 1.00 27.63 C +ATOM 528 NH1 ARG A 84 15.284 5.196 -21.737 1.00 27.76 N +ATOM 529 NH2 ARG A 84 13.245 4.221 -21.309 1.00 28.19 N +ATOM 530 N ASN A 85 12.436 11.554 -19.191 1.00 24.18 N +ATOM 531 CA ASN A 85 11.424 11.939 -18.209 1.00 23.67 C +ATOM 532 C ASN A 85 10.236 10.987 -18.272 1.00 23.49 C +ATOM 533 O ASN A 85 9.482 11.013 -19.255 1.00 24.37 O +ATOM 534 CB ASN A 85 11.036 13.400 -18.398 1.00 23.41 C +ATOM 535 CG ASN A 85 10.149 13.875 -17.262 1.00 23.27 C +ATOM 536 OD1 ASN A 85 9.665 12.989 -16.532 1.00 24.35 O +ATOM 537 ND2 ASN A 85 9.971 15.168 -17.076 1.00 22.73 N +ATOM 538 N ALA A 86 10.072 10.186 -17.240 1.00 22.56 N +ATOM 539 CA ALA A 86 8.960 9.230 -17.165 1.00 21.61 C +ATOM 540 C ALA A 86 7.717 9.878 -16.568 1.00 21.24 C +ATOM 541 O ALA A 86 6.646 9.234 -16.561 1.00 21.73 O +ATOM 542 CB ALA A 86 9.385 8.002 -16.386 1.00 20.92 C +ATOM 543 N HIS A 87 7.823 11.090 -16.077 1.00 20.57 N +ATOM 544 CA HIS A 87 6.696 11.798 -15.450 1.00 19.97 C +ATOM 545 C HIS A 87 6.076 10.917 -14.348 1.00 19.43 C +ATOM 546 O HIS A 87 4.884 10.606 -14.391 1.00 19.61 O +ATOM 547 CB HIS A 87 5.555 12.087 -16.439 1.00 20.34 C +ATOM 548 CG HIS A 87 6.038 12.877 -17.613 1.00 21.05 C +ATOM 549 ND1 HIS A 87 6.649 14.124 -17.480 1.00 21.65 N +ATOM 550 CD2 HIS A 87 5.994 12.597 -18.923 1.00 20.84 C +ATOM 551 CE1 HIS A 87 6.956 14.569 -18.677 1.00 21.66 C +ATOM 552 NE2 HIS A 87 6.571 13.658 -19.559 1.00 21.85 N +ATOM 553 N SER A 88 6.913 10.561 -13.394 1.00 18.70 N +ATOM 554 CA SER A 88 6.558 9.721 -12.259 1.00 17.73 C +ATOM 555 C SER A 88 7.591 9.888 -11.147 1.00 17.12 C +ATOM 556 O SER A 88 8.710 10.323 -11.410 1.00 17.39 O +ATOM 557 CB SER A 88 6.493 8.253 -12.705 1.00 17.06 C +ATOM 558 OG SER A 88 7.736 7.828 -13.160 1.00 16.41 O +ATOM 559 N ALA A 89 7.186 9.518 -9.947 1.00 16.25 N +ATOM 560 CA ALA A 89 8.013 9.587 -8.736 1.00 15.29 C +ATOM 561 C ALA A 89 7.790 8.344 -7.856 1.00 14.33 C +ATOM 562 O ALA A 89 6.644 7.842 -7.727 1.00 14.52 O +ATOM 563 CB ALA A 89 7.585 10.849 -7.944 1.00 14.84 C +ATOM 564 N THR A 90 8.861 7.860 -7.267 1.00 12.99 N +ATOM 565 CA THR A 90 8.845 6.726 -6.375 1.00 12.14 C +ATOM 566 C THR A 90 9.315 7.185 -4.990 1.00 12.03 C +ATOM 567 O THR A 90 10.217 8.028 -4.857 1.00 12.59 O +ATOM 568 CB THR A 90 9.724 5.510 -6.831 1.00 12.01 C +ATOM 569 OG1 THR A 90 9.299 5.115 -8.166 1.00 12.26 O +ATOM 570 CG2 THR A 90 9.717 4.302 -5.875 1.00 11.71 C +ATOM 571 N THR A 91 8.698 6.611 -3.984 1.00 11.69 N +ATOM 572 CA THR A 91 9.047 6.864 -2.594 1.00 11.63 C +ATOM 573 C THR A 91 9.217 5.480 -1.920 1.00 11.86 C +ATOM 574 O THR A 91 8.340 4.614 -2.090 1.00 11.93 O +ATOM 575 CB THR A 91 8.130 7.819 -1.781 1.00 10.59 C +ATOM 576 OG1 THR A 91 6.912 7.087 -1.511 1.00 10.21 O +ATOM 577 CG2 THR A 91 7.930 9.217 -2.349 1.00 9.91 C +ATOM 578 N TRP A 92 10.373 5.355 -1.274 1.00 11.89 N +ATOM 579 CA TRP A 92 10.731 4.136 -0.556 1.00 12.12 C +ATOM 580 C TRP A 92 10.705 4.479 0.950 1.00 12.88 C +ATOM 581 O TRP A 92 11.404 5.416 1.370 1.00 13.11 O +ATOM 582 CB TRP A 92 12.117 3.616 -0.895 1.00 10.75 C +ATOM 583 CG TRP A 92 12.359 2.952 -2.197 1.00 9.98 C +ATOM 584 CD1 TRP A 92 12.351 1.587 -2.463 1.00 9.42 C +ATOM 585 CD2 TRP A 92 12.675 3.590 -3.451 1.00 8.76 C +ATOM 586 NE1 TRP A 92 12.640 1.370 -3.782 1.00 9.19 N +ATOM 587 CE2 TRP A 92 12.827 2.576 -4.412 1.00 8.45 C +ATOM 588 CE3 TRP A 92 12.779 4.920 -3.827 1.00 8.73 C +ATOM 589 CZ2 TRP A 92 13.121 2.852 -5.733 1.00 8.07 C +ATOM 590 CZ3 TRP A 92 13.066 5.198 -5.158 1.00 8.79 C +ATOM 591 CH2 TRP A 92 13.239 4.181 -6.093 1.00 8.31 C +ATOM 592 N SER A 93 9.954 3.694 1.656 1.00 13.41 N +ATOM 593 CA SER A 93 9.809 3.787 3.113 1.00 14.09 C +ATOM 594 C SER A 93 10.202 2.433 3.716 1.00 14.97 C +ATOM 595 O SER A 93 9.590 1.377 3.419 1.00 15.28 O +ATOM 596 CB SER A 93 8.402 4.195 3.478 1.00 13.92 C +ATOM 597 OG SER A 93 8.201 4.323 4.860 1.00 14.10 O +ATOM 598 N GLY A 94 11.223 2.451 4.556 1.00 15.72 N +ATOM 599 CA GLY A 94 11.686 1.224 5.216 1.00 16.61 C +ATOM 600 C GLY A 94 12.550 1.501 6.418 1.00 17.64 C +ATOM 601 O GLY A 94 12.506 2.574 7.048 1.00 17.97 O +ATOM 602 N GLN A 95 13.328 0.495 6.777 1.00 18.62 N +ATOM 603 CA GLN A 95 14.243 0.581 7.925 1.00 19.57 C +ATOM 604 C GLN A 95 15.558 -0.114 7.594 1.00 20.66 C +ATOM 605 O GLN A 95 15.631 -1.064 6.789 1.00 20.54 O +ATOM 606 CB GLN A 95 13.584 0.119 9.192 1.00 19.25 C +ATOM 607 CG GLN A 95 13.144 -1.305 9.245 1.00 19.46 C +ATOM 608 CD GLN A 95 12.425 -1.656 10.528 1.00 19.84 C +ATOM 609 OE1 GLN A 95 11.380 -2.305 10.536 1.00 20.62 O +ATOM 610 NE2 GLN A 95 12.975 -1.206 11.645 1.00 19.96 N +ATOM 611 N TYR A 96 16.601 0.437 8.173 1.00 21.87 N +ATOM 612 CA TYR A 96 17.969 -0.090 8.024 1.00 23.55 C +ATOM 613 C TYR A 96 18.223 -1.053 9.193 1.00 24.58 C +ATOM 614 O TYR A 96 17.870 -0.739 10.342 1.00 24.27 O +ATOM 615 CB TYR A 96 18.974 1.059 8.020 1.00 24.51 C +ATOM 616 CG TYR A 96 20.393 0.635 8.286 1.00 25.50 C +ATOM 617 CD1 TYR A 96 21.151 -0.032 7.322 1.00 26.19 C +ATOM 618 CD2 TYR A 96 20.992 0.908 9.512 1.00 25.90 C +ATOM 619 CE1 TYR A 96 22.475 -0.406 7.566 1.00 26.85 C +ATOM 620 CE2 TYR A 96 22.292 0.524 9.786 1.00 26.36 C +ATOM 621 CZ TYR A 96 23.032 -0.122 8.807 1.00 27.20 C +ATOM 622 OH TYR A 96 24.324 -0.458 9.105 1.00 28.45 O +ATOM 623 N VAL A 97 18.768 -2.191 8.865 1.00 26.00 N +ATOM 624 CA VAL A 97 19.099 -3.245 9.852 1.00 27.69 C +ATOM 625 C VAL A 97 20.587 -3.587 9.727 1.00 29.42 C +ATOM 626 O VAL A 97 21.045 -4.127 8.695 1.00 29.45 O +ATOM 627 CB VAL A 97 18.154 -4.429 9.684 1.00 27.28 C +ATOM 628 CG1 VAL A 97 18.491 -5.553 10.648 1.00 27.15 C +ATOM 629 CG2 VAL A 97 16.714 -3.981 9.821 1.00 27.37 C +ATOM 630 N GLY A 98 21.319 -3.218 10.770 1.00 31.06 N +ATOM 631 CA GLY A 98 22.762 -3.431 10.808 1.00 33.05 C +ATOM 632 C GLY A 98 23.127 -4.851 11.210 1.00 34.63 C +ATOM 633 O GLY A 98 22.271 -5.676 11.597 1.00 34.73 O +ATOM 634 N GLY A 99 24.441 -5.104 11.087 1.00 35.96 N +ATOM 635 CA GLY A 99 24.980 -6.419 11.461 1.00 37.50 C +ATOM 636 C GLY A 99 25.829 -7.071 10.383 1.00 38.52 C +ATOM 637 O GLY A 99 26.313 -6.437 9.426 1.00 38.69 O +ATOM 638 N ALA A 100 26.020 -8.366 10.624 1.00 39.19 N +ATOM 639 CA ALA A 100 26.839 -9.199 9.704 1.00 39.75 C +ATOM 640 C ALA A 100 26.397 -8.853 8.276 1.00 39.93 C +ATOM 641 O ALA A 100 27.150 -8.228 7.494 1.00 40.36 O +ATOM 642 CB ALA A 100 26.615 -10.656 10.062 1.00 40.29 C +ATOM 643 N GLU A 101 25.153 -9.237 8.008 1.00 39.47 N +ATOM 644 CA GLU A 101 24.564 -8.952 6.689 1.00 39.03 C +ATOM 645 C GLU A 101 23.564 -7.803 6.831 1.00 37.18 C +ATOM 646 O GLU A 101 22.359 -8.027 7.060 1.00 37.62 O +ATOM 647 CB GLU A 101 23.860 -10.174 6.145 1.00 43.12 C +ATOM 648 CG GLU A 101 24.574 -11.527 6.179 1.00 47.15 C +ATOM 649 CD GLU A 101 25.825 -11.602 5.346 1.00 50.09 C +ATOM 650 OE1 GLU A 101 26.013 -10.920 4.338 1.00 51.19 O +ATOM 651 OE2 GLU A 101 26.652 -12.448 5.792 1.00 51.32 O +ATOM 652 N ALA A 102 24.053 -6.585 6.719 1.00 34.93 N +ATOM 653 CA ALA A 102 23.224 -5.380 6.804 1.00 32.66 C +ATOM 654 C ALA A 102 22.243 -5.398 5.622 1.00 31.04 C +ATOM 655 O ALA A 102 22.580 -5.800 4.506 1.00 30.91 O +ATOM 656 CB ALA A 102 24.064 -4.111 6.742 1.00 32.34 C +ATOM 657 N ARG A 103 21.055 -4.912 5.920 1.00 23.89 N +ATOM 658 CA ARG A 103 19.956 -4.850 4.941 1.00 22.76 C +ATOM 659 C ARG A 103 19.123 -3.586 5.131 1.00 22.06 C +ATOM 660 O ARG A 103 19.091 -2.995 6.230 1.00 21.80 O +ATOM 661 CB ARG A 103 19.022 -6.077 5.301 1.00 22.51 C +ATOM 662 CG ARG A 103 18.971 -7.158 4.283 1.00 22.76 C +ATOM 663 CD ARG A 103 19.037 -8.584 4.833 1.00 23.33 C +ATOM 664 NE ARG A 103 18.488 -9.473 3.703 1.00 23.79 N +ATOM 665 CZ ARG A 103 19.057 -9.246 2.480 1.00 24.21 C +ATOM 666 NH1 ARG A 103 20.293 -8.670 2.501 1.00 23.94 N +ATOM 667 NH2 ARG A 103 18.560 -9.757 1.334 1.00 24.28 N +ATOM 668 N ILE A 104 18.452 -3.225 4.040 1.00 23.90 N +ATOM 669 CA ILE A 104 17.494 -2.111 4.015 1.00 22.15 C +ATOM 670 C ILE A 104 16.187 -2.715 3.449 1.00 21.30 C +ATOM 671 O ILE A 104 16.130 -3.096 2.272 1.00 20.95 O +ATOM 672 CB ILE A 104 17.965 -0.841 3.294 1.00 20.85 C +ATOM 673 CG1 ILE A 104 19.262 -0.264 3.930 1.00 20.53 C +ATOM 674 CG2 ILE A 104 16.875 0.271 3.235 1.00 20.21 C +ATOM 675 CD1 ILE A 104 19.727 1.076 3.266 1.00 20.19 C +ATOM 676 N ASN A 105 15.214 -2.883 4.308 1.00 20.76 N +ATOM 677 CA ASN A 105 13.897 -3.426 3.913 1.00 20.37 C +ATOM 678 C ASN A 105 12.940 -2.249 3.677 1.00 19.33 C +ATOM 679 O ASN A 105 12.733 -1.470 4.610 1.00 19.37 O +ATOM 680 CB ASN A 105 13.332 -4.330 5.012 1.00 22.52 C +ATOM 681 CG ASN A 105 14.284 -5.511 5.213 1.00 24.49 C +ATOM 682 OD1 ASN A 105 14.764 -6.023 4.179 1.00 25.21 O +ATOM 683 ND2 ASN A 105 14.544 -5.827 6.478 1.00 25.48 N +ATOM 684 N THR A 106 12.372 -2.212 2.491 1.00 18.36 N +ATOM 685 CA THR A 106 11.451 -1.144 2.130 1.00 17.61 C +ATOM 686 C THR A 106 10.193 -1.610 1.413 1.00 17.08 C +ATOM 687 O THR A 106 10.066 -2.726 0.905 1.00 17.42 O +ATOM 688 CB THR A 106 12.208 -0.093 1.177 1.00 17.06 C +ATOM 689 OG1 THR A 106 12.332 -0.758 -0.117 1.00 16.38 O +ATOM 690 CG2 THR A 106 13.560 0.361 1.732 1.00 16.96 C +ATOM 691 N GLN A 107 9.272 -0.669 1.357 1.00 16.24 N +ATOM 692 CA GLN A 107 8.001 -0.722 0.641 1.00 15.59 C +ATOM 693 C GLN A 107 8.027 0.595 -0.169 1.00 14.67 C +ATOM 694 O GLN A 107 8.609 1.590 0.346 1.00 14.50 O +ATOM 695 CB GLN A 107 6.727 -0.945 1.412 1.00 16.40 C +ATOM 696 CG GLN A 107 6.778 -2.259 2.139 1.00 17.80 C +ATOM 697 CD GLN A 107 5.510 -2.994 2.394 1.00 18.78 C +ATOM 698 OE1 GLN A 107 5.106 -3.157 3.559 1.00 18.27 O +ATOM 699 NE2 GLN A 107 4.899 -3.530 1.313 1.00 19.43 N +ATOM 700 N TRP A 108 7.500 0.559 -1.373 1.00 13.67 N +ATOM 701 CA TRP A 108 7.536 1.790 -2.187 1.00 12.66 C +ATOM 702 C TRP A 108 6.199 2.047 -2.844 1.00 12.42 C +ATOM 703 O TRP A 108 5.380 1.105 -3.001 1.00 12.62 O +ATOM 704 CB TRP A 108 8.705 1.719 -3.183 1.00 11.18 C +ATOM 705 CG TRP A 108 8.786 0.499 -4.029 1.00 10.06 C +ATOM 706 CD1 TRP A 108 9.642 -0.563 -3.890 1.00 9.58 C +ATOM 707 CD2 TRP A 108 7.994 0.204 -5.202 1.00 9.69 C +ATOM 708 NE1 TRP A 108 9.418 -1.494 -4.866 1.00 10.02 N +ATOM 709 CE2 TRP A 108 8.413 -1.051 -5.682 1.00 9.68 C +ATOM 710 CE3 TRP A 108 6.966 0.880 -5.859 1.00 9.15 C +ATOM 711 CZ2 TRP A 108 7.829 -1.643 -6.802 1.00 9.27 C +ATOM 712 CZ3 TRP A 108 6.387 0.292 -6.970 1.00 8.59 C +ATOM 713 CH2 TRP A 108 6.808 -0.945 -7.436 1.00 8.56 C +ATOM 714 N LEU A 109 6.042 3.297 -3.239 1.00 12.14 N +ATOM 715 CA LEU A 109 4.843 3.768 -3.948 1.00 12.41 C +ATOM 716 C LEU A 109 5.341 4.533 -5.199 1.00 12.56 C +ATOM 717 O LEU A 109 6.095 5.494 -5.021 1.00 12.35 O +ATOM 718 CB LEU A 109 4.009 4.669 -3.053 1.00 12.39 C +ATOM 719 CG LEU A 109 3.293 4.146 -1.827 1.00 12.36 C +ATOM 720 CD1 LEU A 109 2.655 5.305 -1.056 1.00 12.33 C +ATOM 721 CD2 LEU A 109 2.227 3.163 -2.261 1.00 11.89 C +ATOM 722 N LEU A 110 4.901 4.094 -6.353 1.00 12.71 N +ATOM 723 CA LEU A 110 5.289 4.743 -7.631 1.00 12.81 C +ATOM 724 C LEU A 110 4.045 5.399 -8.204 1.00 13.27 C +ATOM 725 O LEU A 110 3.041 4.730 -8.501 1.00 13.25 O +ATOM 726 CB LEU A 110 5.954 3.677 -8.503 1.00 12.56 C +ATOM 727 CG LEU A 110 6.154 3.951 -9.984 1.00 11.98 C +ATOM 728 CD1 LEU A 110 6.801 5.291 -10.252 1.00 11.32 C +ATOM 729 CD2 LEU A 110 7.017 2.814 -10.575 1.00 11.40 C +ATOM 730 N THR A 111 4.105 6.720 -8.290 1.00 13.90 N +ATOM 731 CA THR A 111 3.009 7.534 -8.802 1.00 14.44 C +ATOM 732 C THR A 111 3.355 8.208 -10.132 1.00 15.29 C +ATOM 733 O THR A 111 4.371 8.905 -10.290 1.00 14.90 O +ATOM 734 CB THR A 111 2.548 8.650 -7.786 1.00 13.86 C +ATOM 735 OG1 THR A 111 2.248 7.974 -6.541 1.00 14.35 O +ATOM 736 CG2 THR A 111 1.339 9.418 -8.345 1.00 13.81 C +ATOM 737 N SER A 112 2.437 7.987 -11.059 1.00 16.41 N +ATOM 738 CA SER A 112 2.522 8.551 -12.424 1.00 17.76 C +ATOM 739 C SER A 112 1.615 9.776 -12.534 1.00 18.17 C +ATOM 740 O SER A 112 0.502 9.695 -11.983 1.00 18.20 O +ATOM 741 CB SER A 112 1.973 7.489 -13.393 1.00 19.20 C +ATOM 742 OG SER A 112 2.955 6.495 -13.595 1.00 21.15 O +ATOM 743 N GLY A 113 2.082 10.804 -13.209 1.00 18.72 N +ATOM 744 CA GLY A 113 1.176 12.008 -13.360 1.00 19.53 C +ATOM 745 C GLY A 113 0.087 11.443 -14.305 1.00 20.53 C +ATOM 746 O GLY A 113 0.500 10.802 -15.299 1.00 20.88 O +ATOM 747 N THR A 114 -1.163 11.608 -13.982 1.00 21.07 N +ATOM 748 CA THR A 114 -2.239 11.094 -14.831 1.00 22.37 C +ATOM 749 C THR A 114 -3.308 12.186 -15.006 1.00 23.50 C +ATOM 750 O THR A 114 -3.198 13.231 -14.374 1.00 24.01 O +ATOM 751 CB THR A 114 -2.921 9.829 -14.168 1.00 22.27 C +ATOM 752 OG1 THR A 114 -3.591 10.325 -12.959 1.00 22.39 O +ATOM 753 CG2 THR A 114 -1.995 8.670 -13.861 1.00 22.29 C +ATOM 754 N THR A 115 -4.264 11.889 -15.870 1.00 24.58 N +ATOM 755 CA THR A 115 -5.410 12.821 -16.057 1.00 25.80 C +ATOM 756 C THR A 115 -6.349 12.425 -14.900 1.00 27.38 C +ATOM 757 O THR A 115 -6.099 11.357 -14.295 1.00 27.44 O +ATOM 758 CB THR A 115 -6.135 12.695 -17.428 1.00 24.33 C +ATOM 759 OG1 THR A 115 -6.621 11.319 -17.477 1.00 24.63 O +ATOM 760 CG2 THR A 115 -5.250 13.021 -18.623 1.00 24.03 C +ATOM 761 N GLU A 116 -7.328 13.227 -14.620 1.00 29.04 N +ATOM 762 CA GLU A 116 -8.257 12.928 -13.505 1.00 30.56 C +ATOM 763 C GLU A 116 -9.010 11.649 -13.742 1.00 30.16 C +ATOM 764 O GLU A 116 -9.206 10.858 -12.786 1.00 30.58 O +ATOM 765 CB GLU A 116 -9.203 14.108 -13.277 1.00 34.89 C +ATOM 766 CG GLU A 116 -8.484 15.467 -13.396 1.00 39.83 C +ATOM 767 CD GLU A 116 -9.289 16.696 -13.136 1.00 43.71 C +ATOM 768 OE1 GLU A 116 -10.525 16.459 -12.978 1.00 45.39 O +ATOM 769 OE2 GLU A 116 -8.797 17.838 -13.111 1.00 45.38 O +ATOM 770 N ALA A 117 -9.380 11.390 -14.975 1.00 29.39 N +ATOM 771 CA ALA A 117 -10.121 10.180 -15.335 1.00 28.72 C +ATOM 772 C ALA A 117 -9.355 8.918 -14.964 1.00 28.07 C +ATOM 773 O ALA A 117 -10.010 7.911 -14.651 1.00 28.53 O +ATOM 774 CB ALA A 117 -10.499 10.166 -16.810 1.00 28.62 C +ATOM 775 N ASN A 118 -8.041 8.973 -15.016 1.00 27.06 N +ATOM 776 CA ASN A 118 -7.187 7.828 -14.720 1.00 25.74 C +ATOM 777 C ASN A 118 -6.457 7.826 -13.395 1.00 24.45 C +ATOM 778 O ASN A 118 -5.545 6.985 -13.266 1.00 24.19 O +ATOM 779 CB ASN A 118 -6.141 7.694 -15.856 1.00 26.57 C +ATOM 780 CG ASN A 118 -6.851 7.444 -17.174 1.00 27.12 C +ATOM 781 OD1 ASN A 118 -7.899 6.789 -17.184 1.00 27.66 O +ATOM 782 ND2 ASN A 118 -6.282 8.016 -18.215 1.00 27.49 N +ATOM 783 N ALA A 119 -6.802 8.701 -12.487 1.00 23.35 N +ATOM 784 CA ALA A 119 -6.134 8.787 -11.179 1.00 21.86 C +ATOM 785 C ALA A 119 -6.314 7.522 -10.357 1.00 20.93 C +ATOM 786 O ALA A 119 -5.434 7.155 -9.531 1.00 20.62 O +ATOM 787 CB ALA A 119 -6.549 10.054 -10.499 1.00 20.96 C +ATOM 788 N TRP A 120 -7.391 6.801 -10.582 1.00 20.17 N +ATOM 789 CA TRP A 120 -7.671 5.564 -9.840 1.00 19.76 C +ATOM 790 C TRP A 120 -6.508 4.591 -9.963 1.00 19.80 C +ATOM 791 O TRP A 120 -6.166 3.883 -8.995 1.00 19.81 O +ATOM 792 CB TRP A 120 -9.018 4.979 -10.194 1.00 18.72 C +ATOM 793 CG TRP A 120 -9.108 4.413 -11.567 1.00 18.67 C +ATOM 794 CD1 TRP A 120 -9.482 5.054 -12.716 1.00 18.25 C +ATOM 795 CD2 TRP A 120 -8.807 3.055 -11.937 1.00 18.66 C +ATOM 796 NE1 TRP A 120 -9.414 4.188 -13.781 1.00 18.92 N +ATOM 797 CE2 TRP A 120 -9.019 2.957 -13.338 1.00 18.22 C +ATOM 798 CE3 TRP A 120 -8.384 1.936 -11.225 1.00 18.27 C +ATOM 799 CZ2 TRP A 120 -8.825 1.765 -14.027 1.00 17.55 C +ATOM 800 CZ3 TRP A 120 -8.209 0.747 -11.910 1.00 17.54 C +ATOM 801 CH2 TRP A 120 -8.412 0.672 -13.292 1.00 17.16 C +ATOM 802 N LYS A 121 -5.877 4.580 -11.115 1.00 19.70 N +ATOM 803 CA LYS A 121 -4.771 3.721 -11.464 1.00 19.57 C +ATOM 804 C LYS A 121 -3.424 4.382 -11.583 1.00 18.90 C +ATOM 805 O LYS A 121 -2.568 3.851 -12.338 1.00 19.36 O +ATOM 806 CB LYS A 121 -5.022 2.941 -12.744 1.00 21.39 C +ATOM 807 CG LYS A 121 -5.162 3.804 -14.010 1.00 23.30 C +ATOM 808 CD LYS A 121 -5.366 2.824 -15.168 1.00 26.21 C +ATOM 809 CE LYS A 121 -5.824 3.517 -16.439 1.00 28.80 C +ATOM 810 NZ LYS A 121 -5.789 2.509 -17.576 1.00 30.55 N +ATOM 811 N SER A 122 -3.173 5.436 -10.852 1.00 17.92 N +ATOM 812 CA SER A 122 -1.908 6.145 -10.907 1.00 16.83 C +ATOM 813 C SER A 122 -0.786 5.563 -10.107 1.00 16.39 C +ATOM 814 O SER A 122 0.387 5.889 -10.453 1.00 16.79 O +ATOM 815 CB SER A 122 -2.174 7.600 -10.471 1.00 16.75 C +ATOM 816 OG SER A 122 -2.677 7.640 -9.142 1.00 16.95 O +ATOM 817 N THR A 123 -1.027 4.770 -9.072 1.00 15.86 N +ATOM 818 CA THR A 123 0.003 4.256 -8.184 1.00 15.08 C +ATOM 819 C THR A 123 0.217 2.780 -7.996 1.00 14.33 C +ATOM 820 O THR A 123 -0.688 2.059 -7.554 1.00 14.29 O +ATOM 821 CB THR A 123 -0.315 4.811 -6.694 1.00 15.43 C +ATOM 822 OG1 THR A 123 -0.743 6.182 -6.871 1.00 16.45 O +ATOM 823 CG2 THR A 123 0.846 4.673 -5.717 1.00 15.04 C +ATOM 824 N LEU A 124 1.448 2.354 -8.164 1.00 13.62 N +ATOM 825 CA LEU A 124 1.915 0.983 -7.960 1.00 13.17 C +ATOM 826 C LEU A 124 2.518 0.870 -6.533 1.00 13.16 C +ATOM 827 O LEU A 124 3.001 1.842 -5.939 1.00 12.67 O +ATOM 828 CB LEU A 124 2.947 0.658 -9.037 1.00 12.49 C +ATOM 829 CG LEU A 124 2.544 0.561 -10.494 1.00 12.11 C +ATOM 830 CD1 LEU A 124 3.789 0.436 -11.378 1.00 11.20 C +ATOM 831 CD2 LEU A 124 1.717 -0.726 -10.675 1.00 12.22 C +ATOM 832 N VAL A 125 2.495 -0.340 -6.037 1.00 13.65 N +ATOM 833 CA VAL A 125 3.050 -0.698 -4.724 1.00 14.25 C +ATOM 834 C VAL A 125 3.883 -1.979 -4.865 1.00 14.50 C +ATOM 835 O VAL A 125 3.511 -2.898 -5.595 1.00 14.92 O +ATOM 836 CB VAL A 125 1.921 -0.801 -3.666 1.00 14.42 C +ATOM 837 CG1 VAL A 125 0.908 -1.897 -4.004 1.00 13.46 C +ATOM 838 CG2 VAL A 125 2.478 -0.905 -2.254 1.00 13.87 C +ATOM 839 N GLY A 126 4.973 -2.014 -4.138 1.00 14.77 N +ATOM 840 CA GLY A 126 5.907 -3.151 -4.106 1.00 14.94 C +ATOM 841 C GLY A 126 6.857 -2.991 -2.923 1.00 15.25 C +ATOM 842 O GLY A 126 6.693 -2.080 -2.078 1.00 15.12 O +ATOM 843 N HIS A 127 7.833 -3.878 -2.874 1.00 15.68 N +ATOM 844 CA HIS A 127 8.853 -3.885 -1.804 1.00 15.88 C +ATOM 845 C HIS A 127 10.201 -4.276 -2.421 1.00 16.31 C +ATOM 846 O HIS A 127 10.239 -5.102 -3.347 1.00 16.29 O +ATOM 847 CB HIS A 127 8.494 -4.878 -0.686 1.00 15.90 C +ATOM 848 CG HIS A 127 8.038 -6.193 -1.237 1.00 16.78 C +ATOM 849 ND1 HIS A 127 8.775 -7.349 -1.198 1.00 17.46 N +ATOM 850 CD2 HIS A 127 6.893 -6.510 -1.888 1.00 17.43 C +ATOM 851 CE1 HIS A 127 8.091 -8.324 -1.779 1.00 17.70 C +ATOM 852 NE2 HIS A 127 6.948 -7.839 -2.212 1.00 18.23 N +ATOM 853 N ASP A 128 11.256 -3.666 -1.932 1.00 16.54 N +ATOM 854 CA ASP A 128 12.621 -3.925 -2.370 1.00 16.88 C +ATOM 855 C ASP A 128 13.471 -4.192 -1.089 1.00 17.82 C +ATOM 856 O ASP A 128 13.185 -3.584 -0.053 1.00 17.82 O +ATOM 857 CB ASP A 128 13.244 -2.776 -3.147 1.00 15.80 C +ATOM 858 CG ASP A 128 12.667 -2.433 -4.477 1.00 15.52 C +ATOM 859 OD1 ASP A 128 11.919 -3.238 -5.065 1.00 16.41 O +ATOM 860 OD2 ASP A 128 12.939 -1.320 -4.962 1.00 14.45 O +ATOM 861 N THR A 129 14.441 -5.052 -1.260 1.00 18.69 N +ATOM 862 CA THR A 129 15.402 -5.380 -0.202 1.00 19.94 C +ATOM 863 C THR A 129 16.772 -4.986 -0.794 1.00 20.78 C +ATOM 864 O THR A 129 17.005 -5.343 -1.964 1.00 21.64 O +ATOM 865 CB THR A 129 15.389 -6.876 0.268 1.00 20.42 C +ATOM 866 OG1 THR A 129 14.079 -7.061 0.911 1.00 21.55 O +ATOM 867 CG2 THR A 129 16.503 -7.252 1.287 1.00 20.27 C +ATOM 868 N PHE A 130 17.547 -4.251 -0.031 1.00 21.13 N +ATOM 869 CA PHE A 130 18.876 -3.819 -0.463 1.00 21.78 C +ATOM 870 C PHE A 130 19.917 -4.457 0.475 1.00 23.15 C +ATOM 871 O PHE A 130 19.670 -4.590 1.671 1.00 23.51 O +ATOM 872 CB PHE A 130 19.105 -2.322 -0.528 1.00 19.82 C +ATOM 873 CG PHE A 130 18.136 -1.574 -1.384 1.00 18.70 C +ATOM 874 CD1 PHE A 130 16.831 -1.363 -0.924 1.00 18.11 C +ATOM 875 CD2 PHE A 130 18.506 -1.080 -2.622 1.00 18.22 C +ATOM 876 CE1 PHE A 130 15.910 -0.686 -1.689 1.00 17.58 C +ATOM 877 CE2 PHE A 130 17.587 -0.398 -3.426 1.00 17.89 C +ATOM 878 CZ PHE A 130 16.285 -0.210 -2.936 1.00 17.85 C +ATOM 879 N THR A 131 21.021 -4.796 -0.122 1.00 24.30 N +ATOM 880 CA THR A 131 22.169 -5.389 0.570 1.00 26.01 C +ATOM 881 C THR A 131 23.409 -4.797 -0.137 1.00 27.49 C +ATOM 882 O THR A 131 23.312 -4.312 -1.273 1.00 27.26 O +ATOM 883 CB THR A 131 22.176 -6.956 0.474 1.00 26.00 C +ATOM 884 OG1 THR A 131 22.721 -7.154 -0.890 1.00 27.39 O +ATOM 885 CG2 THR A 131 20.771 -7.572 0.508 1.00 25.79 C +ATOM 886 N LYS A 132 24.481 -4.820 0.620 1.00 29.34 N +ATOM 887 CA LYS A 132 25.780 -4.312 0.127 1.00 31.07 C +ATOM 888 C LYS A 132 26.264 -5.309 -0.906 1.00 32.51 C +ATOM 889 O LYS A 132 27.146 -5.077 -1.727 1.00 33.02 O +ATOM 890 CB LYS A 132 26.695 -3.922 1.244 1.00 31.00 C +ATOM 891 CG LYS A 132 26.181 -2.658 1.938 1.00 31.24 C +ATOM 892 CD LYS A 132 27.204 -1.793 2.606 1.00 31.24 C +ATOM 893 CE LYS A 132 26.603 -0.448 3.017 1.00 31.99 C +ATOM 894 NZ LYS A 132 27.294 0.132 4.196 1.00 31.82 N +ATOM 895 N VAL A 133 25.564 -6.422 -0.928 1.00 33.63 N +ATOM 896 CA VAL A 133 25.682 -7.551 -1.835 1.00 35.66 C +ATOM 897 C VAL A 133 26.814 -8.501 -1.522 1.00 37.04 C +ATOM 898 O VAL A 133 27.412 -8.213 -0.419 1.00 38.40 O +ATOM 899 CB VAL A 133 25.710 -7.015 -3.284 1.00 36.74 C +ATOM 900 CG1 VAL A 133 27.121 -7.035 -3.894 1.00 37.30 C +ATOM 901 CG2 VAL A 133 24.646 -7.660 -4.151 1.00 36.89 C +TER 902 VAL A 133 diff --git a/maize/steps/mai/misc/data/build-mapie-best.json b/maize/steps/mai/misc/data/build-mapie-best.json new file mode 100644 index 0000000..7f36aa7 --- /dev/null +++ b/maize/steps/mai/misc/data/build-mapie-best.json @@ -0,0 +1,52 @@ +{ + "data": { + "training_dataset_file": "pool-small.csv", + "input_column": "smiles", + "response_column": "score", + "deduplication_strategy": { + "name": "KeepMedian" + }, + "split_strategy": { + "name": "NoSplitting" + }, + "test_dataset_file": null, + "save_intermediate_files": false, + "probabilistic_threshold_representation": false, + "probabilistic_threshold_representation_threshold": null, + "probabilistic_threshold_representation_std": null + }, + "metadata": { + "cross_validation": 5, + "shuffle": false, + "best_trial": 66, + "best_value": -0.41317784999999996, + "n_trials": 100, + "visualization": null + }, + "descriptor": { + "name": "MACCS_keys", + "parameters": {} + }, + "settings": { + "mode": "regression", + "scoring": "neg_mean_squared_error", + "direction": "minimize", + "n_trials": 100, + "tracking_rest_endpoint": null + }, + "algorithm": { + "name": "Mapie", + "parameters": { + "alpha": 0.2, + "estimator": { + "name": "RandomForestRegressor", + "parameters": { + "max_depth": 8, + "n_estimators": 10, + "max_features": "auto" + } + } + } + }, + "task": "building" +} \ No newline at end of file diff --git a/maize/steps/mai/misc/data/dockpose2rbfe_gpu.json b/maize/steps/mai/misc/data/dockpose2rbfe_gpu.json new file mode 100644 index 0000000..6f7c13f --- /dev/null +++ b/maize/steps/mai/misc/data/dockpose2rbfe_gpu.json @@ -0,0 +1,401 @@ +{ + "workflow": { + "header": { + "version": "1.10.0", + "workflow_id": "Full PMX workflow - rbfe", + "description": "PMX full map calculation with parallel GPU sims.", + "environment": { + "export": [] + }, + "global_settings": { + "single_directory": true, + "remove_temporary_files": false + } + }, + "steps": [ + { + "step_id": "fep_setup", + "type": "fep_plus_setup", + "execution": { + "prefix_execution": "module load schrodinger/2021-2-js-aws" + }, + "settings": { + "arguments": { + "parameters": { + "-num-procs": 1, + "-t": "star", + "-add-bias": "{reference_name}" + } + } + }, + "input": { + "compounds": [ + { + "source": "{compounds}", + "source_type": "file", + "format": "SDF" + } + ], + "generic": [ + { + "source": "{target}", + "source_type": "file", + "extension": "pdb" + } + ] + } + }, + { + "step_id": "01_pmx_setup", + "type": "pmx_setup", + "execution": { + "prefix_execution": "module load GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2", + "parallelization": { + "jobs": 24 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": {} + }, + "additional": { + "water": "tip3p", + "forcefield": "amber99sb-star-ildn-mut", + "replicas": 5 + } + }, + "input": { + "generic": [ + { + "source": "fep_setup", + "source_type": "step", + "extension": "log" + }, + { + "source": "{target}", + "source_type": "file", + "extension": "pdb" + }, + { + "source": "{mdps}", + "source_type": "dir", + "extension": "mdp" + } + ], + "compounds": [ + { + "source": "fep_setup", + "source_type": "step" + } + ] + } + }, + { + "step_id": "02_pmx_atomMapping", + "type": "pmx_atomMapping", + "execution": { + "parallelization": { + "jobs": 24 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": {} + }, + "additional": { + "water": "tip3p", + "forcefield": "amber99sb-star-ildn-mut" + } + } + }, + { + "step_id": "03_pmx_ligandHybrid", + "type": "pmx_ligandHybrid", + "execution": { + "prefix_execution": "module load GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2 && unset PYTHONPATH" + }, + "settings": { + "arguments": { + "flags": [], + "parameters": { + "-cs": "spc216.gro" + } + }, + "additional": {} + } + }, + { + "step_id": "04_assemble_systems", + "type": "pmx_assemble_systems", + "execution": { + "prefix_execution": "module load GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2 && unset PYTHONPATH", + "binary_location": "$PMX_PYTHON $ICOLOS_ENTRY", + "parallelization": { + "jobs": 24 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": {} + }, + "additional": { + "edges": [] + } + } + }, + { + "step_id": "05_box_water_ions", + "type": "pmx_box_water_ions", + "execution": { + "prefix_execution": "module load GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2 && unset PYTHONPATH", + "parallelization": { + "jobs": 24 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": {} + }, + "additional": {} + } + }, + { + "step_id": "06_prepare_simulations", + "type": "pmx_prepare_simulations", + "execution": { + "prefix_execution": "module load GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2 && unset PYTHONPATH", + "parallelization": { + "jobs": 24 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": {} + }, + "additional": { + "sim_type": "em" + } + } + }, + { + "step_id": "06b_run_simulations", + "type": "pmx_run_simulations", + "execution": { + "platform": "slurm", + "resources": { + "partition": "core", + "cores": 16, + "mem": "8g", + "modules": [ + "GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2" + ] + }, + "parallelization": { + "jobs": 96 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": { + "-ntomp": 16, + "-ntmpi": 1 + } + }, + "additional": { + "sim_type": "em" + } + } + }, + { + "step_id": "06c_prepare_simulations_nvt", + "type": "pmx_prepare_simulations", + "execution": { + "prefix_execution": "module load GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2 && unset PYTHONPATH", + "parallelization": { + "jobs": 24 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": {} + }, + "additional": { + "sim_type": "nvt" + } + } + }, + { + "step_id": "06d_run_simulations", + "type": "pmx_run_simulations", + "execution": { + "platform": "slurm", + "resources": { + "partition": "core", + "cores": 16, + "mem": "8g", + "modules": [ + "GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2" + ] + }, + "parallelization": { + "jobs": 96 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": { + "-ntomp": 16, + "-ntmpi": 1 + } + }, + "additional": { + "sim_type": "nvt" + } + } + }, + { + "step_id": "07_prepare_simulations", + "type": "pmx_prepare_simulations", + "execution": { + "prefix_execution": "module load GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2 && unset PYTHONPATH", + "parallelization": { + "jobs": 24 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": {} + }, + "additional": { + "sim_type": "eq" + } + } + }, + { + "step_id": "07b_run_simulations", + "type": "pmx_run_simulations", + "execution": { + "platform": "slurm", + "resources": { + "partition": "gpu", + "gres": "gpu:1", + "mem": "16G", + "cores": "12", + "modules": [ + "GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2" + ] + }, + "parallelization": { + "jobs": 20 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": { + "-nt": "12" + } + }, + "additional": { + "sim_type": "eq" + } + } + }, + { + "step_id": "08_prep_transitions", + "type": "pmx_prepare_transitions", + "execution": { + "prefix_execution": "module load GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2 && unset PYTHONPATH", + "parallelization": { + "jobs": 24 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": {} + }, + "additional": { + "sim_type": "transitions" + } + } + }, + { + "step_id": "09_run_transitions", + "type": "pmx_run_simulations", + "execution": { + "platform": "slurm", + "resources": { + "partition": "gpu", + "gres": "gpu:1", + "mem": "16G", + "cores": "12", + "modules": [ + "GROMACS/2021-fosscuda-2019a-PLUMED-2.7.1-Python-3.7.2" + ] + }, + "parallelization": { + "jobs": 20 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": { + "-nt": "12", + "-ntomp": 12, + "-ntmpi": 1 + } + }, + "additional": { + "sim_type": "transitions" + } + }, + "input": { + "generic": [] + } + }, + { + "step_id": "pmx_analyse", + "type": "pmx_run_analysis", + "execution": { + "parallelization": { + "jobs": 24 + } + }, + "settings": { + "arguments": { + "flags": [], + "parameters": {} + }, + "additional": {} + }, + "writeout": [ + { + "compounds": { + "category": "conformers", + "selected_tags": [ + "ddG", + "grid_id" + ] + }, + "destination": { + "resource": "{results}", + "type": "file", + "format": "CSV" + } + } + ] + } + ] + } +} diff --git a/maize/steps/mai/misc/data/input-intercept.json b/maize/steps/mai/misc/data/input-intercept.json new file mode 100644 index 0000000..0d8e4ec --- /dev/null +++ b/maize/steps/mai/misc/data/input-intercept.json @@ -0,0 +1,103 @@ +{ + "logging": { + "job_id": "REINVENT 3.2 test", + "job_name": "REINVENT 3.2 test", + "logging_frequency": 100, + "logging_path": "./reinvent_logging/", + "recipient": "local", + "result_folder": "./reinvent_results", + "sender": "http://127.0.0.1" + }, + "model_type": "default", + "parameters": { + "diversity_filter": { + "bucket_size": 100, + "minscore": 0.20, + "minsimilarity": 0.0, + "name": "IdenticalMurckoScaffold" + }, + "inception": { + "memory_size": 100, + "sample_size": 10, + "smiles": [] + }, + "reinforcement_learning": { + "agent": "random.prior.new", + "batch_size": 16, + "learning_rate": 0.0001, + "margin_threshold": 50, + "n_steps": 500, + "prior": "random.prior.new", + "sigma": 128 + }, + "scoring_function": { + "name": "custom_product", + "parallel": true, + "parameters": [ + { + "component_type": "molecular_weight", + "name": "Molecular weight", + "specific_parameters": { + "transformation": { + "coef_div": 550, + "coef_se": 20, + "coef_si": 20, + "high": 550, + "low": 200, + "transformation_type": "double_sigmoid" + } + }, + "weight": 1 + }, + { + "component_type": "custom_alerts", + "name": "simple alerts", + "weight": 1, + "specific_parameters": { + "smiles": [ + "[*;r7]", + "[*;r8]", + "[*;r9]", + "[*;r10]", + "[*;r11]", + "[*;r12]", + "[*;r13]", + "[*;r14]", + "[*;r15]", + "[*;r16]", + "[*;r17]", + "[#8][#8]", + "[#6;+]", + "[#16][#16]", + "[#7;!n][S;!$(S(=O)=O)]", + "[#7;!n][#7;!n]", + "C#C", + "C=N", + "C(=[O,S])[O,S]" + ] + } + }, + { + "component_type": "qed_score", + "name": "QED Score", + "weight": 1 + }, + { + "weight": 1, + "component_type": "num_hbd_lipinski", + "name": "Number of HB-donors (Lipinski)", + "specific_parameters": { + "transformation": { + "high": 6, + "low": 2, + "transformation_type": "reverse_sigmoid", + "k": 0.5 + } + } + } + ] + } + }, + "run_type": "reinforcement_learning", + "version": 3 +} \ No newline at end of file diff --git a/maize/steps/mai/misc/data/input-intercept.toml b/maize/steps/mai/misc/data/input-intercept.toml new file mode 100644 index 0000000..fbe3521 --- /dev/null +++ b/maize/steps/mai/misc/data/input-intercept.toml @@ -0,0 +1,77 @@ +# A single stage RL run + +run_type = "staged_learning" +use_cuda = true +tb_logdir = "tb_logs_RL" +json_out_config = "_RL.json" + +[parameters] +summary_csv_prefix = "RL" +use_checkpoint = false +purge_memories = false + +prior_file = "reinvent.prior" +agent_file = "reinvent.prior" + +batch_size = 8 +uniquify_sequences = true +randomize_smiles = true + +[learning_strategy] +type = "dap" +sigma = 128 +rate = 0.0001 + +[diversity_filter] +type = "IdenticalMurckoScaffold" +bucket_size = 25 +minscore = 0.4 +minsimilarity = 0.4 +penalty_multiplier = 0.5 + + +[[stage]] +chkpt_file = 'RL.chkpt' + +termination = "simple" +max_score = 1.0 +min_steps = 4 +max_steps = 100 + +[stage.scoring] +type = "custom_sum" +parallel = true + +[[stage.scoring.component]] +[stage.scoring.component.custom_alerts] + +[[stage.scoring.component.custom_alerts.endpoint]] +name = "Custom alerts" +weight = 1.0 + +params.smarts = [ + "[*;r8]", + "[*;r9]", + "[*;r10]", + "[*;r11]", + "[*;r12]", + "[*;r13]", + "[*;r14]", + "[*;r15]", + "[*;r16]", + "[*;r17]", + "[#8][#8]", + "[#6;+]", + "[#16][#16]", + "[#7;!n][S;!$(S(=O)=O)]", + "[#7;!n][#7;!n]", + "C#C", + "C(=[O,S])[O,S]", + "[#7;!n][C;!$(C(=[O,N])[N,O])][#16;!s]", + "[#7;!n][C;!$(C(=[O,N])[N,O])][#7;!n]", + "[#7;!n][C;!$(C(=[O,N])[N,O])][#8;!o]", + "[#8;!o][C;!$(C(=[O,N])[N,O])][#16;!s]", + "[#8;!o][C;!$(C(=[O,N])[N,O])][#8;!o]", + "[#16;!s][C;!$(C(=[O,N])[N,O])][#16;!s]" +] + diff --git a/maize/steps/mai/misc/data/mdps/em_l0.mdp b/maize/steps/mai/misc/data/mdps/em_l0.mdp new file mode 100644 index 0000000..f1fc475 --- /dev/null +++ b/maize/steps/mai/misc/data/mdps/em_l0.mdp @@ -0,0 +1,239 @@ + +; VARIOUS PREPROCESSING OPTIONS +title = +include = +define = -DFLEXIBLE ;-DPOSRES + +; RUN CONTROL PARAMETERS +integrator = steep;lbfgs;steep +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 10000 +; + +ld_seed = -1 +; For exact run continuation or redoing part of a run +init_step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 1 +nstcalcenergy = 1 +; group(s) for center of mass motion removal +comm-grps = + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 100 +emstep = 0.001 +; Max number of iterations in relax_shells +niter = 0 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 0 +nstvout = 0 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 1000 +; Output frequency for energies to log file and energy file +nstlog = 10000 +nstenergy = 50000 +; Output frequency and precision for xtc file +nstxtcout = 0 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +cutoff-scheme = verlet +nstlist = 10 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 1.2 +domain-decomposition = no + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +rcoulomb-switch = 0 +rcoulomb = 1.1 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = switch +; cut-off lengths +rvdw-switch = 1.0 +rvdw = 1.1 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau-t = 0.1 +ref-t = 298 +; Pressure coupling +Pcoupl = Parrinello-Rahman +Pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 5 +compressibility = 4.6E-5 +ref-p = 1 +; Random seed for Andersen thermostat +andersen_seed = 815131 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = no +; Number of time points to use for specifying annealing in each group +annealing_npoints = 2 +; List of times at the annealing points for each group +annealing_time = 0 250 +; Temp. at each annealing point, for each group. +annealing_temp = 0 300 + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 298 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = none;all-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = yes +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 6 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 2 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Equal +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 +; Dihedral angle restraints: No, Simple or Ensemble +dihre = No +dihre-fc = 1000 +dihre-tau = 0 +; Output frequency for dihedral values to energy file +nstdihreout = 100 + +; Free energy control stuff +free-energy = yes +init-lambda = 0 +delta-lambda = 0 +sc-alpha = 0.3 +sc-sigma = 0.25 +sc-power = 1 +sc-coul = yes +;alpha_Q = 0.3 +;sigma_Q = 1.0 + +refcoord-scaling = all + + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/maize/steps/mai/misc/data/mdps/em_l1.mdp b/maize/steps/mai/misc/data/mdps/em_l1.mdp new file mode 100644 index 0000000..4963705 --- /dev/null +++ b/maize/steps/mai/misc/data/mdps/em_l1.mdp @@ -0,0 +1,239 @@ + +; VARIOUS PREPROCESSING OPTIONS +title = +include = +define = -DFLEXIBLE ;-DPOSRES + +; RUN CONTROL PARAMETERS +integrator = steep;lbfgs;steep +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 10000 +; + +ld_seed = -1 +; For exact run continuation or redoing part of a run +init_step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 1 +nstcalcenergy = 1 +; group(s) for center of mass motion removal +comm-grps = + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 100 +emstep = 0.001 +; Max number of iterations in relax_shells +niter = 0 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 0 +nstvout = 0 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 1000 +; Output frequency for energies to log file and energy file +nstlog = 10000 +nstenergy = 50000 +; Output frequency and precision for xtc file +nstxtcout = 0 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +cutoff-scheme = verlet +nstlist = 10 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 1.2 +domain-decomposition = no + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +rcoulomb-switch = 0 +rcoulomb = 1.1 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = switch +; cut-off lengths +rvdw-switch = 1.0 +rvdw = 1.1 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau-t = 0.1 +ref-t = 298 +; Pressure coupling +Pcoupl = Parrinello-Rahman +Pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 5 +compressibility = 4.6E-5 +ref-p = 1 +; Random seed for Andersen thermostat +andersen_seed = 815131 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = no +; Number of time points to use for specifying annealing in each group +annealing_npoints = 2 +; List of times at the annealing points for each group +annealing_time = 0 250 +; Temp. at each annealing point, for each group. +annealing_temp = 0 300 + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 298 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = none;all-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = yes +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 6 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 2 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Equal +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 +; Dihedral angle restraints: No, Simple or Ensemble +dihre = No +dihre-fc = 1000 +dihre-tau = 0 +; Output frequency for dihedral values to energy file +nstdihreout = 100 + +; Free energy control stuff +free-energy = yes +init-lambda = 1 +delta-lambda = 0 +sc-alpha = 0.3 +sc-sigma = 0.25 +sc-power = 1 +sc-coul = yes +;alpha_Q = 0.3 +;sigma_Q = 1.0 + +refcoord-scaling = all + + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/maize/steps/mai/misc/data/mdps/eq_l0.mdp b/maize/steps/mai/misc/data/mdps/eq_l0.mdp new file mode 100644 index 0000000..e152f08 --- /dev/null +++ b/maize/steps/mai/misc/data/mdps/eq_l0.mdp @@ -0,0 +1,240 @@ + +; VARIOUS PREPROCESSING OPTIONS +title = +include = +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 3000000 +;6 ns + +ld_seed = -1 +; For exact run continuation or redoing part of a run +init_step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 100 +nstcalcenergy = 100 +nstdhdl = 10000 +; group(s) for center of mass motion removal +comm-grps = + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 100 +emstep = 0.01 +; Max number of iterations in relax_shells +niter = 0 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 23500 +nstvout = 23500 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 1000 +; Output frequency for energies to log file and energy file +nstlog = 10000 +nstenergy = 23500 +; Output frequency and precision for xtc file +nstxtcout = 23500 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +cutoff-scheme = verlet +nstlist = 100 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 1.2 +domain-decomposition = no + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +rcoulomb-switch = 0 +rcoulomb = 1.1 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = switch +; cut-off lengths +rvdw-switch = 1.0 +rvdw = 1.1 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau-t = 2.0 +ref-t = 298 +; Pressure coupling +Pcoupl = Parrinello-Rahman +Pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 5 +compressibility = 4.6E-5 +ref-p = 1 +; Random seed for Andersen thermostat +andersen_seed = 815131 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = no +; Number of time points to use for specifying annealing in each group +annealing_npoints = 2 +; List of times at the annealing points for each group +annealing_time = 0 250 +; Temp. at each annealing point, for each group. +annealing_temp = 0 298 + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 298 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = h-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = yes +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 2 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Equal +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 +; Dihedral angle restraints: No, Simple or Ensemble +dihre = No +dihre-fc = 1000 +dihre-tau = 0 +; Output frequency for dihedral values to energy file +nstdihreout = 100 + +; Free energy control stuff +free-energy = yes +init-lambda = 0 +delta-lambda = 0 +sc-alpha = 0.3 +sc-sigma = 0.25 +sc-power = 1 +sc-coul = yes +;alpha_Q = 0.3 +;sigma_Q = 1.0 + +refcoord-scaling = all + + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/maize/steps/mai/misc/data/mdps/eq_l1.mdp b/maize/steps/mai/misc/data/mdps/eq_l1.mdp new file mode 100644 index 0000000..67758c1 --- /dev/null +++ b/maize/steps/mai/misc/data/mdps/eq_l1.mdp @@ -0,0 +1,240 @@ + +; VARIOUS PREPROCESSING OPTIONS +title = +include = +define = + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 3000000 +;6 ns + +ld_seed = -1 +; For exact run continuation or redoing part of a run +init_step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 100 +nstcalcenergy = 100 +nstdhdl = 10000 +; group(s) for center of mass motion removal +comm-grps = + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 100 +emstep = 0.01 +; Max number of iterations in relax_shells +niter = 0 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 23500 +nstvout = 23500 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 1000 +; Output frequency for energies to log file and energy file +nstlog = 10000 +nstenergy = 23500 +; Output frequency and precision for xtc file +nstxtcout = 23500 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +cutoff-scheme = verlet +nstlist = 100 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 1.2 +domain-decomposition = no + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +rcoulomb-switch = 0 +rcoulomb = 1.1 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = switch +; cut-off lengths +rvdw-switch = 1.0 +rvdw = 1.1 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau-t = 2.0 +ref-t = 298 +; Pressure coupling +Pcoupl = Parrinello-Rahman +Pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 5 +compressibility = 4.6E-5 +ref-p = 1 +; Random seed for Andersen thermostat +andersen_seed = 815131 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = no +; Number of time points to use for specifying annealing in each group +annealing_npoints = 2 +; List of times at the annealing points for each group +annealing_time = 0 250 +; Temp. at each annealing point, for each group. +annealing_temp = 0 298 + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 298 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = h-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = yes +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 2 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Equal +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 +; Dihedral angle restraints: No, Simple or Ensemble +dihre = No +dihre-fc = 1000 +dihre-tau = 0 +; Output frequency for dihedral values to energy file +nstdihreout = 100 + +; Free energy control stuff +free-energy = yes +init-lambda = 1 +delta-lambda = 0 +sc-alpha = 0.3 +sc-sigma = 0.25 +sc-power = 1 +sc-coul = yes +;alpha_Q = 0.3 +;sigma_Q = 1.0 + +refcoord-scaling = all + + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/maize/steps/mai/misc/data/mdps/nvt_l0.mdp b/maize/steps/mai/misc/data/mdps/nvt_l0.mdp new file mode 100644 index 0000000..87f0909 --- /dev/null +++ b/maize/steps/mai/misc/data/mdps/nvt_l0.mdp @@ -0,0 +1,240 @@ + +; VARIOUS PREPROCESSING OPTIONS +title = +include = +define = -DPOSRES + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 50000 +;100 ps + +ld_seed = -1 +; For exact run continuation or redoing part of a run +init_step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 100 +nstcalcenergy = 100 +nstdhdl = 10000 +; group(s) for center of mass motion removal +comm-grps = + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 100 +emstep = 0.01 +; Max number of iterations in relax_shells +niter = 0 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 23500 +nstvout = 23500 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 1000 +; Output frequency for energies to log file and energy file +nstlog = 10000 +nstenergy = 23500 +; Output frequency and precision for xtc file +nstxtcout = 23500 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +cutoff-scheme = verlet +nstlist = 10 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 1.2 +domain-decomposition = no + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +rcoulomb-switch = 0 +rcoulomb = 1.1 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = switch +; cut-off lengths +rvdw-switch = 1.0 +rvdw = 1.1 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau-t = 2.0 +ref-t = 298 +; Pressure coupling +Pcoupl = no;Parrinello-Rahman +Pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 5 +compressibility = 4.6E-5 +ref-p = 1 +; Random seed for Andersen thermostat +andersen_seed = 815131 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = single +; Number of time points to use for specifying annealing in each group +annealing_npoints = 2 +; List of times at the annealing points for each group +annealing_time = 0 50 +; Temp. at each annealing point, for each group. +annealing_temp = 0 298 + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 298 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = h-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = yes +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 2 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Equal +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 +; Dihedral angle restraints: No, Simple or Ensemble +dihre = No +dihre-fc = 1000 +dihre-tau = 0 +; Output frequency for dihedral values to energy file +nstdihreout = 100 + +; Free energy control stuff +free-energy = yes +init-lambda = 0 +delta-lambda = 0 +sc-alpha = 0.3 +sc-sigma = 0.25 +sc-power = 1 +sc-coul = yes +;alpha_Q = 0.3 +;sigma_Q = 1.0 + +refcoord-scaling = com + + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/maize/steps/mai/misc/data/mdps/nvt_l1.mdp b/maize/steps/mai/misc/data/mdps/nvt_l1.mdp new file mode 100644 index 0000000..66d201f --- /dev/null +++ b/maize/steps/mai/misc/data/mdps/nvt_l1.mdp @@ -0,0 +1,240 @@ + +; VARIOUS PREPROCESSING OPTIONS +title = +include = +define = -DPOSRES + +; RUN CONTROL PARAMETERS +integrator = md +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 50000 +;100 ps + +ld_seed = -1 +; For exact run continuation or redoing part of a run +init_step = 0 +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 100 +nstcalcenergy = 100 +nstdhdl = 10000 +; group(s) for center of mass motion removal +comm-grps = + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 100 +emstep = 0.01 +; Max number of iterations in relax_shells +niter = 0 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 23500 +nstvout = 23500 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 1000 +; Output frequency for energies to log file and energy file +nstlog = 10000 +nstenergy = 23500 +; Output frequency and precision for xtc file +nstxtcout = 23500 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +cutoff-scheme = verlet +nstlist = 10 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 1.2 +domain-decomposition = no + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +rcoulomb-switch = 0 +rcoulomb = 1.1 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = switch +; cut-off lengths +rvdw-switch = 1.0 +rvdw = 1.1 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau-t = 2.0 +ref-t = 298 +; Pressure coupling +Pcoupl = no;Parrinello-Rahman +Pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 5 +compressibility = 4.6E-5 +ref-p = 1 +; Random seed for Andersen thermostat +andersen_seed = 815131 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = single +; Number of time points to use for specifying annealing in each group +annealing_npoints = 2 +; List of times at the annealing points for each group +annealing_time = 0 50 +; Temp. at each annealing point, for each group. +annealing_temp = 0 298 + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 298 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = h-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = yes +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 2 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Equal +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 +; Dihedral angle restraints: No, Simple or Ensemble +dihre = No +dihre-fc = 1000 +dihre-tau = 0 +; Output frequency for dihedral values to energy file +nstdihreout = 100 + +; Free energy control stuff +free-energy = yes +init-lambda = 1 +delta-lambda = 0 +sc-alpha = 0.3 +sc-sigma = 0.25 +sc-power = 1 +sc-coul = yes +;alpha_Q = 0.3 +;sigma_Q = 1.0 + +refcoord-scaling = com + + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/maize/steps/mai/misc/data/mdps/ti_l0.mdp b/maize/steps/mai/misc/data/mdps/ti_l0.mdp new file mode 100644 index 0000000..477a0de --- /dev/null +++ b/maize/steps/mai/misc/data/mdps/ti_l0.mdp @@ -0,0 +1,241 @@ + +; VARIOUS PREPROCESSING OPTIONS +title = +include = +define = + +; RUN CONTROL PARAMETERS +integrator = sd +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 25000 +;50 ps + +ld_seed = -1 +; For exact run continuation or redoing part of a run +init_step = 0 +;continuation = no +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 100 +nstcalcenergy = 1 +nstdhdl = 1 +; group(s) for center of mass motion removal +comm-grps = + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 100 +emstep = 0.01 +; Max number of iterations in relax_shells +niter = 0 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 0 +nstvout = 0 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 100000 +; Output frequency for energies to log file and energy file +nstlog = 10000 +nstenergy = 50000 +; Output frequency and precision for xtc file +nstxtcout = 50000 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +cutoff-scheme = verlet +nstlist = 10 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 1.2 +domain-decomposition = no + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +rcoulomb-switch = 0 +rcoulomb = 1.1 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = switch +; cut-off lengths +rvdw-switch = 1.0 +rvdw = 1.1 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau-t = 2.0 +ref-t = 298 +; Pressure coupling +Pcoupl = Parrinello-Rahman +Pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 5 +compressibility = 4.6E-5 +ref-p = 1 +; Random seed for Andersen thermostat +andersen_seed = 815131 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = no +; Number of time points to use for specifying annealing in each group +annealing_npoints = 2 +; List of times at the annealing points for each group +annealing_time = 0 250 +; Temp. at each annealing point, for each group. +annealing_temp = 0 298 + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 298 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = h-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = yes +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 2 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Equal +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 +; Dihedral angle restraints: No, Simple or Ensemble +dihre = No +dihre-fc = 1000 +dihre-tau = 0 +; Output frequency for dihedral values to energy file +nstdihreout = 100 + +; Free energy control stuff +free-energy = yes +init-lambda = 0 +delta-lambda = 4e-5 +sc-alpha = 0.3 +sc-sigma = 0.25 +sc-power = 1 +sc-coul = yes +;alpha_Q = 0.3 +;sigma_Q = 1.0 + +refcoord-scaling = all + + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/maize/steps/mai/misc/data/mdps/ti_l1.mdp b/maize/steps/mai/misc/data/mdps/ti_l1.mdp new file mode 100644 index 0000000..90d4e25 --- /dev/null +++ b/maize/steps/mai/misc/data/mdps/ti_l1.mdp @@ -0,0 +1,241 @@ + +; VARIOUS PREPROCESSING OPTIONS +title = +include = +define = + +; RUN CONTROL PARAMETERS +integrator = sd +; Start time and timestep in ps +tinit = 0 +dt = 0.002 +nsteps = 25000 +;50 ps + +ld_seed = -1 +; For exact run continuation or redoing part of a run +init_step = 0 +;continuation = no +; mode for center of mass motion removal +comm-mode = Linear +; number of steps for center of mass motion removal +nstcomm = 100 +nstcalcenergy = 1 +nstdhdl = 1 +; group(s) for center of mass motion removal +comm-grps = + +; ENERGY MINIMIZATION OPTIONS +; Force tolerance and initial step-size +emtol = 100 +emstep = 0.01 +; Max number of iterations in relax_shells +niter = 0 +; Step size (1/ps^2) for minimization of flexible constraints +fcstep = 0 +; Frequency of steepest descents steps when doing CG +nstcgsteep = 1000 +nbfgscorr = 10 + +; OUTPUT CONTROL OPTIONS +; Output frequency for coords (x), velocities (v) and forces (f) +nstxout = 0 +nstvout = 0 +nstfout = 0 +; Checkpointing helps you continue after crashes +nstcheckpoint = 100000 +; Output frequency for energies to log file and energy file +nstlog = 10000 +nstenergy = 50000 +; Output frequency and precision for xtc file +nstxtcout = 50000 +xtc-precision = 1000 +; This selects the subset of atoms for the xtc file. You can +; select multiple groups. By default all atoms will be written. +xtc-grps = +; Selection of energy groups +energygrps = + +; NEIGHBORSEARCHING PARAMETERS +; nblist update frequency +cutoff-scheme = verlet +nstlist = 10 +; ns algorithm (simple or grid) +ns-type = Grid +; Periodic boundary conditions: xyz (default), no (vacuum) +; or full (infinite systems only) +pbc = xyz +; nblist cut-off +rlist = 1.2 +domain-decomposition = no + +; OPTIONS FOR ELECTROSTATICS AND VDW +; Method for doing electrostatics +coulombtype = PME +rcoulomb-switch = 0 +rcoulomb = 1.1 +; Dielectric constant (DC) for cut-off or DC of reaction field +epsilon-r = 1 +; Method for doing Van der Waals +vdw-type = switch +; cut-off lengths +rvdw-switch = 1.0 +rvdw = 1.1 +; Apply long range dispersion corrections for Energy and Pressure +DispCorr = EnerPres +; Extension of the potential lookup tables beyond the cut-off +table-extension = 1 +; Spacing for the PME/PPPM FFT grid +fourierspacing = 0.12 +; FFT grid size, when a value is 0 fourierspacing will be used +fourier_nx = 0 +fourier_ny = 0 +fourier_nz = 0 +; EWALD/PME/PPPM parameters +pme_order = 4 +ewald_rtol = 1e-05 +ewald_geometry = 3d +epsilon_surface = 0 +optimize_fft = no + +; GENERALIZED BORN ELECTROSTATICS +; Algorithm for calculating Born radii +gb_algorithm = Still +; Frequency of calculating the Born radii inside rlist +nstgbradii = 1 +; Cutoff for Born radii calculation; the contribution from atoms +; between rlist and rgbradii is updated every nstlist steps +rgbradii = 2 +; Salt concentration in M for Generalized Born models +gb_saltconc = 0 + +; IMPLICIT SOLVENT (for use with Generalized Born electrostatics) +implicit_solvent = No + +; OPTIONS FOR WEAK COUPLING ALGORITHMS +; Temperature coupling +tcoupl = v-rescale +; Groups to couple separately +tc-grps = System +; Time constant (ps) and reference temperature (K) +tau-t = 2.0 +ref-t = 298 +; Pressure coupling +Pcoupl = Parrinello-Rahman +Pcoupltype = Isotropic +; Time constant (ps), compressibility (1/bar) and reference P (bar) +tau-p = 5 +compressibility = 4.6E-5 +ref-p = 1 +; Random seed for Andersen thermostat +andersen_seed = 815131 + +; SIMULATED ANNEALING +; Type of annealing for each temperature group (no/single/periodic) +annealing = no +; Number of time points to use for specifying annealing in each group +annealing_npoints = 2 +; List of times at the annealing points for each group +annealing_time = 0 250 +; Temp. at each annealing point, for each group. +annealing_temp = 0 298 + +; GENERATE VELOCITIES FOR STARTUP RUN +gen-vel = no +gen-temp = 298 +gen-seed = 173529 + +; OPTIONS FOR BONDS +constraints = h-bonds +; Type of constraint algorithm +constraint-algorithm = Lincs +; Do not constrain the start configuration +unconstrained-start = yes +; Use successive overrelaxation to reduce the number of shake iterations +Shake-SOR = no +; Relative tolerance of shake +shake-tol = 1e-04 +; Highest order in the expansion of the constraint coupling matrix +lincs-order = 4 +; Number of iterations in the final step of LINCS. 1 is fine for +; normal simulations, but use 2 to conserve energy in NVE runs. +; For energy minimization with constraints it should be 4 to 8. +lincs-iter = 2 +; Lincs will write a warning to the stderr if in one step a bond +; rotates over more degrees than +lincs-warnangle = 30 +; Convert harmonic bonds to morse potentials +morse = no + +; ENERGY GROUP EXCLUSIONS +; Pairs of energy groups for which all non-bonded interactions are excluded +energygrp_excl = + +; NMR refinement stuff +; Distance restraints type: No, Simple or Ensemble +disre = No +; Force weighting of pairs in one distance restraint: Conservative or Equal +disre-weighting = Equal +; Use sqrt of the time averaged times the instantaneous violation +disre-mixed = no +disre-fc = 1000 +disre-tau = 0 +; Output frequency for pair distances to energy file +nstdisreout = 100 +; Orientation restraints: No or Yes +orire = no +; Orientation restraints force constant and tau for time averaging +orire-fc = 0 +orire-tau = 0 +orire-fitgrp = +; Output frequency for trace(SD) to energy file +nstorireout = 100 +; Dihedral angle restraints: No, Simple or Ensemble +dihre = No +dihre-fc = 1000 +dihre-tau = 0 +; Output frequency for dihedral values to energy file +nstdihreout = 100 + +; Free energy control stuff +free-energy = yes +init-lambda = 1 +delta-lambda = -4e-5 +sc-alpha = 0.3 +sc-sigma = 0.25 +sc-power = 1 +sc-coul = yes +;alpha_Q = 0.3 +;sigma_Q = 1.0 + +refcoord-scaling = all + + +; Non-equilibrium MD stuff +acc-grps = +accelerate = +freezegrps = +freezedim = +cos-acceleration = 0 + +; Electric fields +; Format is number of terms (int) and for all terms an amplitude (real) +; and a phase angle (real) +E-x = +E-xt = +E-y = +E-yt = +E-z = +E-zt = + +; User defined thingies +user1-grps = +user2-grps = +userint1 = 0 +userint2 = 0 +userint3 = 0 +userint4 = 0 +userreal1 = 0 +userreal2 = 0 +userreal3 = 0 +userreal4 = 0 diff --git a/maize/steps/mai/misc/data/qptuna.json b/maize/steps/mai/misc/data/qptuna.json new file mode 100644 index 0000000..fc0f667 --- /dev/null +++ b/maize/steps/mai/misc/data/qptuna.json @@ -0,0 +1,58 @@ +{ + "task": "optimization", + "data": { + "training_dataset_file": "train.csv", + "input_column": "smiles", + "response_column": "score" + }, + "settings": { + "mode": "regression", + "cross_validation": 5, + "direction": "maximize", + "n_trials": 100, + "n_startup_trials": 30 + }, + "descriptors": [ + { + "name": "ECFP", + "parameters": { + "radius": 3, + "nBits": 2048 + } + }, + { + "name": "MACCS_keys", + "parameters": {} + } + ], + "algorithms": [ + { + "name": "RandomForestRegressor", + "parameters": { + "max_depth": {"low": 2, "high": 32}, + "n_estimators": {"low": 10, "high": 250}, + "max_features": ["auto"] + } + }, + { + "name": "Ridge", + "parameters": { + "alpha": {"low": 0, "high": 2} + } + }, + { + "name": "Lasso", + "parameters": { + "alpha": {"low": 0, "high": 2} + } + }, + { + "name": "XGBRegressor", + "parameters": { + "max_depth": {"low": 2, "high": 32}, + "n_estimators": {"low": 3, "high": 100}, + "learning_rate": {"low": 0.1, "high": 0.1} + } + } + ] +} \ No newline at end of file diff --git a/maize/steps/mai/misc/data/reinvent.prior b/maize/steps/mai/misc/data/reinvent.prior new file mode 100644 index 0000000..bc2bc57 Binary files /dev/null and b/maize/steps/mai/misc/data/reinvent.prior differ diff --git a/maize/steps/mai/misc/icolos.py b/maize/steps/mai/misc/icolos.py new file mode 100644 index 0000000..c0715f8 --- /dev/null +++ b/maize/steps/mai/misc/icolos.py @@ -0,0 +1,174 @@ +"""Legacy icolos support""" + +# pylint: disable=import-outside-toplevel, import-error +import json +from pathlib import Path +from typing import Annotated + +import numpy as np +import pandas as pd +import pytest + +from maize.core.node import Node +from maize.core.interface import Input, Output, FileParameter, Suffix +from maize.utilities.testing import TestRig +from maize.utilities.chem import IsomerCollection, save_sdf_library +from maize.utilities.io import Config + + +NAME_COLUMN = "_Name" +TARGET_COLUMN = "ddG" + + +def _csv_to_mols(path: Path, mols: list[IsomerCollection]) -> list[IsomerCollection]: + """Read icolos CSV output into existing molecules""" + data = pd.read_csv(path) + if any(col not in data.columns for col in (NAME_COLUMN, TARGET_COLUMN)): + raise KeyError( + (f"Could not find columns '{NAME_COLUMN}' or " f"'{TARGET_COLUMN}' in Icolos output") + ) + + mols_dict = {mol.molecules[0].name: mol for mol in mols} + for name, score in zip(data[NAME_COLUMN], data[TARGET_COLUMN]): + isomer = mols_dict[name].molecules[0] + isomer.set_tag("ddg", score) + isomer.set_tag("score_type", "surrogate") + isomer.scores = np.array([score]) + return mols + + +def _patch_icolos_conf(inp: Path, out: Path, global_variables: dict[str, str]) -> None: + """Adds global variables to an Icolos config""" + with inp.open() as conf: + data = json.load(conf) + data["workflow"]["header"]["global_variables"] = global_variables + with out.open("w") as output: + json.dump(data, output, indent=4) + + +class IcolosFEP(Node): + """ + Interface to Icolos scoring functions for molecules. + + Notes + ----- + See the `Icolos repo `_ + for installation instructions. For maize to access it, specify the python interpreter + and icolos executable location (most likely your python environment ``bin`` folder). + + """ + + required_callables = ["icolos"] + """ + scripts + Requires the ``icolos`` executable and a suitable python interpreter + environment + Requires the following environment variables to be set: + + * ``PMX_PYTHON`` + + Path to the python executable for PMX + + * ``PMX`` + + Path to the PMX executable + + * ``GMXLIB`` + + Path to the PMX mutff force field + + * ``ICOLOS_ENTRY`` + + Path to the ``icolos_entrypoints`` PMX script folder + + """ + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules to send to Icolos""" + + inp_reference: Input[IsomerCollection] = Input() + """Reference molecule for the star-map""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules with attached scores""" + + target: FileParameter[Annotated[Path, Suffix(".pdb")]] = FileParameter() + """Target protein structure""" + + configuration: FileParameter[Annotated[Path, Suffix(".json")]] = FileParameter() + """Icolos configuration""" + + mdps: FileParameter[Path] = FileParameter() + """Folder containing mdp files for Gromacs""" + + def run(self) -> None: + mols = self.inp.receive() + ref = self.inp_reference.receive() + mols.append(ref) + + sdf_in = Path("input.sdf") + result_file = Path("output.csv") + conf = Path("icolos.json") + for mol in mols: + self.logger.debug("Saving mol '%s' to SDF", mol.molecules[0].name) + + save_sdf_library(sdf_in, mols, split_strategy="inchi") + global_variables = { + "compounds": sdf_in.absolute().as_posix(), + "target": self.target.filepath.absolute().as_posix(), + "output": self.work_dir.absolute().as_posix(), + "results": result_file.absolute().as_posix(), + "mdps": self.mdps.filepath.absolute().as_posix(), + "reference_name": ref.molecules[0].name or "ref", + } + _patch_icolos_conf( + inp=self.configuration.filepath, out=conf, global_variables=global_variables + ) + command = f"{self.runnable['icolos']} -debug " f"-conf {conf.absolute().as_posix()}" + self.run_command(command, verbose=True) + _csv_to_mols(result_file, mols) + self.out.send(mols) + + +@pytest.fixture +def icolos_example_config(shared_datadir: Path) -> Path: + return shared_datadir / "dockpose2rbfe_gpu.json" + + +@pytest.fixture +def icolos_target(shared_datadir: Path) -> Path: + return shared_datadir / "1stp_protein.pdb" + + +@pytest.fixture +def icolos_mdps(shared_datadir: Path) -> Path: + return shared_datadir / "mdps" + + +@pytest.mark.skip(reason="Incomplete implementation") +def test_icolos( + icolos_example_config: Path, + example_smiles: list[str], + test_config: Config, + icolos_mdps: Path, + icolos_target: Path, +) -> None: + """Test our step in isolation""" + inp_mols = [IsomerCollection.from_smiles(smi) for smi in example_smiles] + rig = TestRig(IcolosFEP, config=test_config) + res = rig.setup_run( + inputs={"inp": [inp_mols[1:]], "inp_reference": [inp_mols[0]]}, + parameters={ + "configuration": icolos_example_config, + "mdps": icolos_mdps, + "target": icolos_target, + }, + ) + mols = res["out"].get() + assert mols is not None + assert len(mols) == 5 + for mol in mols: + assert mol.scored + for iso in mol.molecules: + assert iso.scores is not None + assert -12 < iso.scores[0] < 2 diff --git a/maize/steps/mai/misc/lomap.py b/maize/steps/mai/misc/lomap.py new file mode 100644 index 0000000..117fe84 --- /dev/null +++ b/maize/steps/mai/misc/lomap.py @@ -0,0 +1,116 @@ +"""Interface to Lomap""" + +# pylint: disable=import-outside-toplevel, import-error +from pathlib import Path + +import pytest + +from maize.core.node import Node +from maize.core.interface import Input, Output +from maize.utilities.validation import FileValidator +from maize.utilities.testing import TestRig +from maize.utilities.chem import Isomer +from maize.utilities.io import Config + + +class Lomap(Node): + """ + Interface to the Lead Optimization MAPper (Lomap) [#liu2013]_. + + Notes + ----- + Lomap can be installed into a copy of a maize environment from + `here `_. + + References + ---------- + .. [#liu2013] Liu, S. et al. Lead Optimization Mapper: Automating free energy + calculations for lead optimization. J Comput Aided Mol Des 27, (2013) + `DOI `_ + + """ + + required_callables = ["lomap"] + """ + scripts + Requires the ``lomap`` script. + + """ + + inp: Input[list[Isomer]] = Input() + """List of molecules to map""" + + inp_reference: Input[Isomer] = Input(optional=True) + """Reference molecule for a star-map""" + + out: Output[dict[tuple[str, str], dict[int, int]]] = Output() + """Edges with potential atom-mappings""" + + def run(self) -> None: + mols = self.inp.receive() + ref = None + # Lomap wants all molecules in separate SDF files + mapdir = Path("map") + mapdir.mkdir() + for isomer in mols: + isomer.to_sdf(mapdir / f"{isomer.inchi}.sdf") + + command = f"{self.runnable['lomap']} -c 0.0 " + + # Supplying a reference implies a star-map (for now) + if self.inp_reference.ready(): + ref = self.inp_reference.receive() + ref.to_sdf(mapdir / f"{ref.inchi}.sdf") + command += f"-r -b {ref.inchi}.sdf " + command += mapdir.as_posix() + output = Path("out_score_with_connection.txt") + self.run_command(command, verbose=True, validators=[FileValidator(output)]) + + # Pandas has problems with this file due to the + # incomplete header, parsing manually is easier + with output.open() as read: + raw = read.readlines()[1:] + + data: dict[tuple[str, str], dict[int, int]] = {} + for line in raw: + # Filenames are the INCHI keys, the mapping contains the atom re-mapping + (_, _, file_i, file_j, _, _, _, _, *mapping) = (tok.strip() for tok in line.split(",")) + + # Convert raw mapping to real dictionary with indices + atom_map: dict[int, int] = {} + for ma in mapping: + if ":" not in ma: + break + i, j, *_ = (int(atom) for atom in ma.split(":")) + atom_map[int(i)] = int(j) + data[(file_i.strip(".sdf"), file_j.strip(".sdf"))] = atom_map + + self.out.send(data) + + +# 1UYD ligands (IcolosData) +@pytest.fixture +def smiles() -> list[str]: + return [ + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3cc(OC)c(OC)c(c3)OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC", + "Nc1nc(F)nc(c12)n(CCCC#C)c(n2)Cc3cc(OC)c(OC)c(c3Cl)OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OC)cc3", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc(cc3)cc(c34)OCO4", + ] + + +@pytest.mark.needs_node("lomap") +def test_lomap(temp_working_dir: Path, smiles: list[str], test_config: Config) -> None: + """Test our step in isolation""" + mols = [Isomer.from_smiles(smi) for smi in smiles] + rig = TestRig(Lomap, config=test_config) + res = rig.setup_run(inputs={"inp": [mols[1:]], "inp_reference": [mols[0]]}) + data = res["out"].get() + refnum = 0 + assert data is not None + for (a, b) in data: + refnum += mols[0].inchi in (a, b) + assert refnum == 5 + diff --git a/maize/steps/mai/misc/qptuna.py b/maize/steps/mai/misc/qptuna.py new file mode 100644 index 0000000..7b36d9e --- /dev/null +++ b/maize/steps/mai/misc/qptuna.py @@ -0,0 +1,410 @@ +"""Qptuna support""" + +# pylint: disable=import-outside-toplevel, import-error +import json +import logging +from pathlib import Path +from typing import Annotated, Any, Callable, cast + +import numpy as np +import pandas as pd +import pytest + +from maize.core.node import Node +from maize.core.interface import Input, Output, FileParameter, Suffix, Parameter, Flag +from maize.utilities.testing import TestRig +from maize.utilities.chem import IsomerCollection, Isomer +from maize.utilities.io import Config + + +log = logging.getLogger("run") + + +SMILES_COLUMN = "smiles" +TARGET_COLUMN = "score" +PREDICTED_COLUMN = "Prediction" +DEFAULT_DATAPATH = Path("data.csv") +DEFAULT_PATCHED_CONFIG = Path("config-patched.json") + + +def _mols_to_csv(path: Path, mols: list[IsomerCollection], max_size: int = 1000) -> None: + """Save SMILES - score information to a CSV file, or update one if it exists""" + new = pd.DataFrame( + { + SMILES_COLUMN: [mol.smiles for mol in mols], + TARGET_COLUMN: [mol.best_score for mol in mols], + } + ) + if path.exists(): + old = pd.read_csv(path) + data = pd.concat([old, new]).drop_duplicates(subset=SMILES_COLUMN) + log.info("Updating pool with %s molecules, %s total", len(new), len(data)) + else: + data = new + log.info("Sending %s molecules to Qptuna", len(data[-max_size:])) + data[-max_size:].to_csv(path) + + +def _parse_score(isomer: Isomer, value: Any) -> Isomer: + isomer.scores = np.array([value]) + isomer.set_tag("score_type", "surrogate") + return isomer + + +def _parse_unc(isomer: Isomer, value: Any) -> Isomer: + isomer.set_tag("uncertainty", value) + return isomer + + +def _csv_to_mols( + path: Path, mols: list[IsomerCollection], parser: Callable[[Isomer, Any], Isomer] +) -> list[IsomerCollection]: + """Read qptuna CSV output into existing molecules""" + data = pd.read_csv(path) + if any(col not in data.columns for col in (SMILES_COLUMN, TARGET_COLUMN)): + raise KeyError( + (f"Could not find columns '{SMILES_COLUMN}' or " f"'{TARGET_COLUMN}' in qptuna output") + ) + + for mol, score in zip(mols, data[PREDICTED_COLUMN]): + for isomer in mol.molecules: + parser(isomer, score) + return mols + + +def _patch_config(path: Path, training_data: Path) -> Path: + """Patch the qptuna config 'data' section""" + with path.open() as file: + config = json.load(file) + config["data"] = { + "training_dataset_file": training_data.as_posix(), + "input_column": SMILES_COLUMN, + "response_column": TARGET_COLUMN, + } + with DEFAULT_PATCHED_CONFIG.open("w") as file: + json.dump(config, file) + return DEFAULT_PATCHED_CONFIG + + +def _log_results(path: Path, logger: logging.Logger) -> None: + """Formats the results of hyperparameter optimization""" + with path.open() as file: + config = json.load(file) + logger.info("Best value: %s", config["metadata"]["best_value"]) + logger.info("Best model: %s", config["algorithm"]["name"]) + for key, val in config["algorithm"]["parameters"].items(): + logger.info(" %s = %s", key, val) + + +class QptunaTrain(Node): + """ + Interface to Qptuna training. + + Notes + ----- + See the `Qptuna repo `_ + for installation instructions. For maize to access it, specify the python interpreter + and script location (most likely your python environment ``bin`` folder). + + """ + + required_callables = ["qptuna-build"] + """Requires the 'qptuna-build' callable""" + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules to train the model with""" + + inp_config: Input[Annotated[Path, Suffix("json")]] = Input(cached=True) + """Qptuna model configuration (``buildconfig``)""" + + out: Output[bool] = Output() + """Signal emitted for completed training""" + + model: FileParameter[Annotated[Path, Suffix(".pkl")]] = FileParameter(exist_required=False) + """Merged model output""" + + pool: FileParameter[Annotated[Path, Suffix(".csv")]] = FileParameter(exist_required=False) + """File to pool training molecules in""" + + n_train: Parameter[int] = Parameter(default=1000) + """Number of molecules to train with""" + + def run(self) -> None: + # Make sure we have a consistent 'data' section + build_config = self.inp_config.receive() + self.logger.debug("Received config") + config = _patch_config(build_config, self.pool.filepath) + + # Outputs + best_model = Path("best.pkl").absolute() + + mols = self.inp.receive() + self.logger.info("Updating pool with %s molecules", len(mols)) + _mols_to_csv(self.pool.filepath, mols, max_size=self.n_train.value) + command = ( + f"{self.runnable['qptuna-build']} " + f"--config {config.as_posix()} " + f"--best-model-outpath {best_model.as_posix()} " + f"--merged-model-outpath {self.model.filepath.absolute().as_posix()}" + ) + self.run_command(command, verbose=True) + self.logger.info("Finished training") + self.out.send(True) + + +class QptunaHyper(Node): + """ + Interface to Qptuna hyperparameter optimisation. + + Notes + ----- + See the `Qptuna repo `_ + for installation instructions. For maize to access it, specify the python interpreter + and script location (most likely your python environment ``bin`` folder). + + """ + + required_callables = ["qptuna-optimize"] + """Requires the 'qptuna-optimize' callable""" + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules to train the model with""" + + out: Output[Annotated[Path, Suffix("json")]] = Output() + """Optimised hyperparameter config""" + + configuration: FileParameter[Annotated[Path, Suffix(".json")]] = FileParameter() + """Qptuna configuration template""" + + model: FileParameter[Annotated[Path, Suffix(".pkl")]] = FileParameter(exist_required=False) + """Merged model output""" + + pool: FileParameter[Annotated[Path, Suffix(".csv")]] = FileParameter(exist_required=False) + """File to pool training molecules in""" + + n_train: Parameter[int] = Parameter(default=1000) + """Number of molecules to optimize with""" + + def run(self) -> None: + # Make sure we have a consistent 'data' section + config = _patch_config(self.configuration.filepath, self.pool.filepath) + + # Outputs + build_out = Path("build.json").absolute() + best_model = Path("best.pkl").absolute() + + mols = self.inp.receive() + self.logger.info("Updating pool with %s molecules", len(mols)) + _mols_to_csv(self.pool.filepath, mols, max_size=self.n_train.value) + command = ( + f"{self.runnable['qptuna-optimize']} " + f"--config {config.as_posix()} " + f"--best-buildconfig-outpath {build_out.as_posix()} " + f"--best-model-outpath {best_model.as_posix()} " + f"--merged-model-outpath {self.model.filepath.absolute().as_posix()}" + ) + self.run_command(command, verbose=True) + self.logger.info("Finished hyperparameter optimization") + _log_results(build_out, self.logger) + self.out.send(build_out) + + +# TODO Add `SmilesAndSideInfoFromFile` and / or `PrecomputedDescriptorFromFile` +class QptunaPredict(Node): + """ + Interface to Qptuna prediction. + + Notes + ----- + See the `Qptuna repo `_ + for installation instructions. For maize to access it, specify the python interpreter + and script location (most likely your python environment ``bin`` folder). + + """ + + required_callables = ["qptuna-predict"] + """Requires the 'qptuna-predict' callable""" + + inp: Input[list[IsomerCollection]] = Input() + """List of molecules to predict using the built model""" + + out: Output[list[IsomerCollection]] = Output() + """List of tagged molecules with predicted values""" + + model: FileParameter[Annotated[Path, Suffix(".pkl")]] = FileParameter(exist_required=False) + """Merged model output / reading location""" + + uncertainty: Flag = Flag(default=False) + """Whether to additionally predict uncertainties (not available for all models)""" + + def run(self) -> None: + data = DEFAULT_DATAPATH.absolute() + + # Outputs + pred = Path("pred.csv").absolute() + + if self.inp.ready() and not self.model.filepath.exists(): + self.logger.warning("Received data for prediction, but model is not trained yet") + return + mols = self.inp.receive() + _mols_to_csv(data, mols, max_size=len(mols)) + self.logger.info("Predicting %s molecules", len(mols)) + command = ( + f"{self.runnable['qptuna-predict']} " + f"--model-file {self.model.filepath.absolute().as_posix()} " + f"--input-smiles-csv-file {data.as_posix()} " + f"--input-smiles-csv-column {SMILES_COLUMN} " + f"--output-prediction-csv-file {pred.as_posix()} " + ) + self.run_command(command, verbose=True) + mols = _csv_to_mols(pred, mols, parser=_parse_score) + + if self.uncertainty.value: + self.logger.info("Predicting uncertainty for %s molecules", len(mols)) + command += "--predict-uncertainty" + self.run_command(command, verbose=True) + mols = _csv_to_mols(pred, mols, parser=_parse_unc) + + self.out.send(mols) + + +@pytest.fixture +def qptuna_example_config(shared_datadir: Path) -> Path: + return shared_datadir / "qptuna.json" + + +@pytest.fixture +def qptuna_example_config_mapie(shared_datadir: Path) -> Path: + return shared_datadir / "build-mapie-best.json" + + +@pytest.fixture +def qptuna_pool(tmp_path: Path) -> Path: + return tmp_path / "pool.csv" + + +# 1UYD ligands (IcolosData) +@pytest.fixture +def train_smiles() -> list[str]: + return [ + "Nc1ncnc(c12)n(CCCC#C)c(n2)Cc3cc(OC)c(OC)c(c3Cl)OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3cc(OC)c(OC)c(c3)OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC", + "Nc1nc(F)nc(c12)n(CCCC#C)c(n2)Cc3cc(OC)c(OC)c(c3Cl)OC", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OC)cc3", + "Nc1ncnc(c12)n(CCCC)c(n2)Cc(cc3)cc(c34)OCO4", + "Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC", + "Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc(cc3)cc(c34)OCO4", + "Nc1nc(F)nc(c12)n(CCCC#C)c(n2)Cc3cc(OC)ccc3OC", + ] + + +@pytest.fixture +def test_smiles() -> list[str]: + return [ + "CC(C)NCCCn(c(c12)nc(F)nc2N)c(n1)Cc(c3)c(I)cc(c34)OCO4", + "CC(C)NCCCn(c(c12)ncnc2N)c(n1)Sc(c3)c(Br)cc(c34)OCO4", + "CC(C)NCCCn(c(c12)ncnc2N)c(n1)Sc(c3)c(I)cc(c34)OCO4", + "COc1ccc(OC)c(c1)Cc(n2)[nH]c(c23)c(N)nc(n3)F", + "O1COc(c12)cc(Br)c(c2)Cc(nc(n34)c(N)ncc3)c4NCc5ccccc5", + ] + + +class TestSuiteQptuna: + @pytest.mark.needs_node("qptunatrain") + def test_qptuna( + self, + qptuna_example_config: Path, + train_smiles: list[str], + test_smiles: list[str], + test_config: Config, + temp_working_dir: Path, + qptuna_pool: Path, + ) -> None: + """Test our step in isolation""" + model = Path("model.pkl").absolute() + mols_train = [IsomerCollection.from_smiles(smi) for smi in train_smiles] + for mol in mols_train: + for isomer in mol.molecules: + isomer.scores = -10 * np.random.random(10) + mols_test = [IsomerCollection.from_smiles(smi) for smi in test_smiles] + + # Hyperparam + rig = TestRig(QptunaHyper, config=test_config) + res = rig.setup_run( + inputs={"inp": [mols_train]}, + parameters={ + "configuration": qptuna_example_config, + "model": model, + "pool": qptuna_pool, + }, + ) + build_conf = res["out"].get() + assert build_conf is not None and build_conf.exists() + + # Training + rig = TestRig(QptunaTrain, config=test_config) + res = rig.setup_run( + inputs={"inp": [mols_train], "inp_config": [build_conf]}, + parameters={"model": model, "pool": qptuna_pool}, + ) + assert res["out"].get() + + rig = TestRig(QptunaPredict, config=test_config) + res = rig.setup_run( + inputs={"inp": [mols_test]}, + parameters={"model": model, "uncertainty": False}, + ) + mols = res["out"].get() + assert mols is not None + assert hasattr(mols, "__len__") + assert len(mols) == 5 + for mol in mols: + assert mol.scored + for iso in mol.molecules: + assert iso.scores is not None + assert -12 < iso.scores[0] < 2 + + @pytest.mark.needs_node("qptunatrain") + def test_qptuna_unc( + self, + qptuna_example_config_mapie: Path, + train_smiles: list[str], + test_smiles: list[str], + test_config: Config, + temp_working_dir: Path, + qptuna_pool: Path, + ) -> None: + """Test our step in isolation""" + model = Path("model.pkl").absolute() + mols_train = [IsomerCollection.from_smiles(smi) for smi in train_smiles] + for mol in mols_train: + for isomer in mol.molecules: + isomer.scores = -10 * np.random.random(10) + mols_test = [IsomerCollection.from_smiles(smi) for smi in test_smiles] + + # Training + rig = TestRig(QptunaTrain, config=test_config) + res = rig.setup_run( + inputs={"inp": [mols_train], "inp_config": [qptuna_example_config_mapie]}, + parameters={"model": model, "pool": qptuna_pool}, + ) + assert res["out"].get() + + rig = TestRig(QptunaPredict, config=test_config) + res = rig.setup_run( + inputs={"inp": [mols_test]}, + parameters={"model": model, "uncertainty": True}, + ) + mols = res["out"].get() + assert mols is not None + assert hasattr(mols, "__len__") + assert len(mols) == 5 + for mol in mols: + assert mol.scored + for iso in mol.molecules: + assert iso.scores is not None + assert -12 < iso.scores[0] < 2 + assert iso.has_tag("uncertainty") + assert 0 < float(cast(float, iso.get_tag("uncertainty"))) < 10 diff --git a/maize/steps/mai/misc/reinvent.py b/maize/steps/mai/misc/reinvent.py new file mode 100644 index 0000000..cc943bb --- /dev/null +++ b/maize/steps/mai/misc/reinvent.py @@ -0,0 +1,659 @@ +"""Interface to REINVENT""" + +from collections.abc import Callable +import json +import os +from pathlib import Path +import stat +import sys +from time import sleep +from typing import TYPE_CHECKING, Annotated, Any, cast +import pytest + +import toml +import numpy as np +from numpy.typing import NDArray +from string import Template + + +from rdkit import Chem +from rdkit.Chem import Descriptors, Crippen, rdMolDescriptors + + +from maize.core.node import Node +from maize.core.workflow import Workflow +from maize.core.interface import Input, Output, Parameter, FileParameter, Suffix, Flag +from maize.steps.io import LoadData, Return +from maize.utilities.chem import IsomerCollection +from maize.utilities.execution import CommandRunner, RunningProcess +from maize.utilities.testing import TestRig +from maize.utilities.io import setup_workflow, Config + + +if TYPE_CHECKING: + from maize.core.graph import Graph + + +REINVENT_LOGFILE = Path("reinvent.log") +DEFAULT_PATCHED_CONFIG = Path("config.toml") +DEFAULT_SCORING_CONFIG = Path("scoring.toml") +DEFAULT_SOURCE_CONFIG = Path("source.smi") +DEFAULT_WF_CONFIG = Path("maize_rnv_wf.yml") + +TEMP_SMILES_FILE = Path("inp.smi") +TEMP_SCORES_FILE = Path("out.json") +INTERCEPTOR_FILE = Path("./intercept.py") +INTERCEPTOR = f"""#!/usr/bin/env python +from pathlib import Path +import shutil +from time import sleep +import sys + +with Path("{TEMP_SMILES_FILE.as_posix()}").open("w") as file: + file.writelines(sys.stdin.readlines()) +while not Path("{TEMP_SCORES_FILE.as_posix()}").exists(): + sleep(0.5) +with Path("{TEMP_SCORES_FILE.as_posix()}").open("r") as file: + print(file.read()) +Path("{TEMP_SCORES_FILE.as_posix()}").unlink() +""" + + +def expose_reinvent(graph_type: type["Graph"]) -> Callable[[], None]: + """ + Converts a subgraph with smiles input and score output to a REINVENT-compatible workflow. + + The subgraph must have a single input 'inp' of type `Input[list[str]]` + and a single output 'out' of type `Output[NDArray[np.float32]]`. + + Parameters + ---------- + graph_type + The subgraph to convert + + Returns + ------- + Callable[[], None] + Runnable workflow + + """ + + def wrapped() -> None: + flow = Workflow() + smi = flow.add(LoadData[list[str]], name="smiles") + core = flow.add(graph_type, name="core") + sco = flow.add(Return[NDArray[np.float32]]) + + assert hasattr(core, "inp") + assert hasattr(core, "out") + + # Small hack to allow us to use help, but at the + # same time allow reading in all input from stdin + if all(flag not in sys.argv for flag in ("-h", "--help")): + smiles = sys.stdin.readlines() + flow.nodes + smi.data.set(smiles) + + flow.connect_all((smi.out, core.inp), (core.out, sco.inp)) + flow.map(*core.all_parameters.values()) + + setup_workflow(flow) + + # 1 is stdout, 2 is stderr + if (scores := sco.get()) is not None: + print(json.dumps(list(scores))) + + return wrapped + + +def _write_interceptor(file: Path, contents: str) -> None: + """Creates a SMILES interceptor script""" + with file.open("w") as script: + script.write(contents) + os.chmod(file, mode=stat.S_IXUSR | stat.S_IRUSR | stat.S_IWUSR) + + +def _patch_config( + path: Path, + weight: float = 1.0, + low: float = 0.0, + high: float = 1.0, + k: float = 0.5, + reverse: bool = False, + min_epochs: int = 5, + max_epochs: int = 10, + batch_size: int = 128, + prior: Path | None = None, + agent: Path | None = None, + maize_backend: bool = False, +) -> Path: + """Patch the REINVENT config to allow interception of SMILES.""" + score_conf = { + "name": "maize", + "weight": weight, + "params": { + "executable": "./intercept.py", + "args": "", + }, + "transform": { + "low": low, + "high": high, + "k": k, + "type": "reverse_sigmoid" if reverse else "sigmoid", + }, + } + with path.open() as file: + if path.suffix == ".json": + conf = json.load(file) + elif path.suffix == ".toml": + conf = toml.load(file) + else: + raise IOError(f"Unable to read REINVENT config '{path.as_posix()}'") + + conf["stage"][0]["scoring"]["component"].append({"ExternalProcess": {"endpoint": [score_conf]}}) + conf["stage"][0]["min_steps"] = min_epochs + conf["stage"][0]["max_steps"] = max_epochs + conf["parameters"]["batch_size"] = batch_size + + if prior is not None: + conf["parameters"]["prior_file"] = prior.absolute().as_posix() + if agent is not None: + conf["parameters"]["agent_file"] = agent.absolute().as_posix() + + patched_file = DEFAULT_PATCHED_CONFIG.with_suffix(path.suffix) + with patched_file.open("w") as out: + if path.suffix == ".json": + json.dump(conf, out) + elif path.suffix == ".toml": + toml.dump(conf, out) + return patched_file + + +class read_log: + def __init__(self, logfile: Path) -> None: + self.logfile = logfile + self._new_lines = 0 + + def __call__(self) -> str: + """Read the ReInvent logfile and format""" + with self.logfile.open() as log: + lines = log.readlines() + all_lines = len(lines) + msg = "\n" + msg += "---------------- STDOUT ----------------\n" + msg += "".join(lines[-(all_lines - self._new_lines) :]) + "\n" + msg += "---------------- STDOUT ----------------\n" + self._new_lines = all_lines + return msg + + +class Mol2MolStandalone(Node): + """ + Runs REINVENT/Mol2Mol staged learning end-to-end as single node with predefined config. + + This node does not allow dynamic interaction with REINVENT nor the use of other nodes in + the graph for scoring (see the standard ReInvent node for that). This is a "black box" + version that takes a source molcule and scoring configuration file as input and returns + a path to the job results, allowing simple near neighor expansion / molecule generation + tasks to be embedded into graphs. + + """ + + required_callables = ["reinvent"] + """ + Requires REINVENT to be installed in a separate python environment + and ideally be specified as an interpreter - script pair. + + """ + + input_source: Input[IsomerCollection] = Input() + """A source molecule to start ideation""" + + input_runconfig: Input[Annotated[Path, Suffix("toml")]] = Input() + """ + A standalone boilerplate config to used in staged learning + with mol2mol, must reference "reference_compound.smi" as input + + """ + + input_scoring: Input[Annotated[Path, Suffix("toml")]] = Input() + """ + A standalone scoring config to be used in staged learning. + + This needs to be a template file and will expand keys in a reference reinvent input: + + =============== ================ ================ + Feature Low High + =============== ================ ================ + molar weight ``$mw_low`` ``$mw_high`` + clogp ``$clogp_low`` ``$clogp_low`` + HB donors ``$hbd_low`` ``$hbd_high`` + # halogens ``$halo_low`` ``$halo_high`` + # heteroatoms ``$hetero_low`` ``$hetero_high`` + docking score ``$docking_low`` ``$docking_high (optional)`` + =============== ================ ================ + + """ + + docking_reference_score: Input[float] = Input(optional=True) + """Should docking be used? It must be referenced in input_scoring""" + + docking_reference_workflow: Input[Annotated[Path, Suffix("yml")]] = Input(optional=True) + """ + A yml maize workflow template which must contain + ``$grid`` and optionally ``$referenceligand`` + + """ + + docking_grid: Input[Annotated[Path, Suffix("zip")]] = Input(optional=True) + """This is a the input docking grid""" + + docking_reference_ligand: Input[Annotated[Path, Suffix("mae", "sdf")]] = Input(optional=True) + """Should docking be used? This is a reference ligand""" + + out: Output[Annotated[Path, Suffix("csv")]] = Output() + """Path to results file from staged learning""" + + max_steps: Parameter[int] = Parameter(default=50) + """Minimum number of epochs to run""" + + batch_size: Parameter[int] = Parameter(default=128) + """ReInvent batch size""" + + def run(self) -> None: + boilerplate_path = self.input_runconfig.receive() + scoring_path = self.input_scoring.receive() + + # template config values + boilerplate_config = toml.load(open(boilerplate_path.as_posix(), "r")) + boilerplate_config["parameters"]["batch_size"] = self.batch_size.value + boilerplate_config["parameters"]["smiles_file"] = DEFAULT_SOURCE_CONFIG.as_posix() + boilerplate_config["stage"][0]["max_steps"] = self.max_steps.value + boilerplate_config["stage"][0]["scoring"]["filename"] = DEFAULT_SCORING_CONFIG.as_posix() + + # set up scoring + source_mol = self.input_source.receive().molecules[0] + + ## compute core descriptors + smiles = source_mol.to_smiles() + mw = round(Descriptors.MolWt(source_mol._molecule), 0) + clogp = round(Crippen.MolLogP(source_mol._molecule), 1) + hbd = rdMolDescriptors.CalcNumHBD(source_mol._molecule) + halos = len(source_mol._molecule.GetSubstructMatches(Chem.MolFromSmarts("[F,Cl]"))) + heteros = len(source_mol._molecule.GetSubstructMatches(Chem.MolFromSmarts("[!#6]"))) + + scoring_params = { + "mw_low": mw - 75, + "mw_high": mw + 75, + "clogp_low": round(clogp - 1.5, 2), + "clogp_high": round(clogp + 1.5, 2), + "hbd_low": hbd, + "hbd_high": hbd + 2, + "halo_low": halos, + "halo_high": halos + 5, + "hetero_low": heteros, + "hetero_high": heteros + 7, + } + + # check if should do docking + docking_reference_score = self.docking_reference_score.receive_optional() + docking_reference_workflow_file = self.docking_reference_workflow.receive_optional() + docking_grid_path = self.docking_grid.receive_optional() + docking_reference_ligand_path = self.docking_reference_ligand.receive_optional() + + if docking_reference_score: + self.logger.debug("Using docking in Mol2Mol standalone") + + # check input is consistent + if not docking_reference_workflow_file or not docking_grid_path: + raise ValueError( + "Insufficient inputs for docking, grid and reference workflow needed" + ) + + # set params for docking wf + docking_params = {"grid": docking_grid_path} + if docking_reference_ligand_path: + docking_params["referenceligand"] = docking_reference_ligand_path + + docking_wf_template = Template( + open(docking_reference_workflow_file.as_posix(), "r").read() + ) + docking_wf = docking_wf_template.safe_substitute(docking_params) + + wf_file = self.work_dir / DEFAULT_WF_CONFIG + with wf_file.open("w") as out: + out.write(docking_wf) + + # set scoring conf + scoring_params["docking_low"] = docking_reference_score - 3 + scoring_params["docking_high"] = docking_reference_score + 3 + + # check input is consistent + elif docking_reference_workflow_file or docking_grid_path or docking_reference_ligand_path: + raise ValueError("docking_reference_score needed for for docking in Mol2Mol standalone") + + # now we can set the scoring conf + score_config_template = Template(open(scoring_path.as_posix(), "r").read()) + score_config_str = score_config_template.safe_substitute(scoring_params) + score_config = toml.loads(score_config_str) + + if docking_reference_score: + for score_comp in score_config["component"]: + if "Maize" in score_comp.keys(): + score_comp["Maize"]["endpoint"][0]["params"]["workflow"] = wf_file.as_posix() + + # write needed files + config_file = self.work_dir / DEFAULT_PATCHED_CONFIG + with config_file.open("w") as out: + toml.dump(boilerplate_config, out) + + scoring_file = self.work_dir / DEFAULT_SCORING_CONFIG + with scoring_file.open("w") as out: + toml.dump(score_config, out) + + source_file = self.work_dir / DEFAULT_SOURCE_CONFIG + with source_file.open("w") as out: + out.write(smiles) + + # target output path + target_output_path = self.work_dir / "summary_1.csv" + + # run the command + command = ( + f"{self.runnable['reinvent']} " + f"--log-filename {REINVENT_LOGFILE.as_posix()} " + f"-f {config_file.suffix.strip('.')} {config_file.as_posix()}" + ) + + # This allows us to keep track of the most recent REINVENT logs + readlog = read_log(self.work_dir / REINVENT_LOGFILE) + + cmd = CommandRunner(working_dir=self.work_dir, rm_config=self.config.batch_config) + worker = cmd.run_async(command) + self.logger.debug("Starting REINVENT worker") + + sleep(120) + self.logger.debug("wait complete, checking for logs") + + # Point to the tensorboard log directory if the user wants it + tb_logs = list(self.work_dir.glob("tb_logs*")) + if len(tb_logs) > 0: + self.logger.info( + "Tensorboard logs can be found at %s", + tb_logs[-1].absolute().as_posix(), + ) + + count = 0 + while worker.is_alive(): + self.logger.debug(f"Checking if ReInvent is still running {count}") + self.logger.info("ReInvent output: %s", readlog()) + count += 1 + sleep(30) + + self.logger.info("Loop complete, stopping worker") + worker.kill(timeout=5) + self.out.send(target_output_path) + + +class ReInvent(Node): + """ + Runs REINVENT in a staged learning context. + + This node works by starting a REINVENT process with a special 'intercepting' + external process to score the sampled SMILES. This interceptor simply accepts + the SMILES on standard input and writes them to a location known by the node. + The node then reads these SMILES and sends them to the output. The node then + waits for scores to be received on the input, and writes them to a location + known by the interceptor. The interceptor waits for the scores to be written + and then reads them in to pass them to REINVENT on standard output. REINVENT + can then perform its likelihood update and the cycle repeats until REINVENT + exits or the maximum number of iterations is reached. + + """ + + required_callables = ["reinvent"] + """ + Requires REINVENT to be installed in a separate python environment + and ideally be specified as an interpreter - script pair. + + """ + + inp: Input[NDArray[np.float32]] = Input(optional=True) + """Raw score input for the likelihood update""" + + out: Output[list[str]] = Output() + """SMILES string output""" + + configuration: FileParameter[Annotated[Path, Suffix("toml", "json")]] = FileParameter() + """ReInvent configuration file""" + + prior: FileParameter[Path] = FileParameter(optional=True) + """ReInvent prior file""" + + agent: FileParameter[Path] = FileParameter(optional=True) + """ReInvent agent file""" + + min_epoch: Parameter[int] = Parameter(default=5) + """Minimum number of epochs to run""" + + max_epoch: Parameter[int] = Parameter(default=50) + """Minimum number of epochs to run""" + + weight: Parameter[float] = Parameter(default=1.0) + """Weight of the maize scoring component""" + + low: Parameter[float] = Parameter(default=0.0) + """Low threshold for the sigmoid score transformation""" + + high: Parameter[float] = Parameter(default=1.0) + """High threshold for the sigmoid score transformation""" + + k: Parameter[float] = Parameter(default=0.5) + """Slope for the sigmoid score transformation""" + + reverse: Flag = Flag(default=False) + """Whether to use a reverse sigmoid score transform""" + + batch_size: Parameter[int] = Parameter(default=128) + """ReInvent batch size""" + + maize_backend: Flag = Flag(default=False) + """Whether to use a special maize backend in Reinvent to enable weighted scores""" + + def _handle_smiles(self, worker: RunningProcess) -> None: + self.logger.debug("Waiting for SMILES from Reinvent") + while not TEMP_SMILES_FILE.exists(): + sleep(0.5) + if not worker.is_alive(): + self.logger.debug("Reinvent has completed, exiting...") + return + with TEMP_SMILES_FILE.open("r") as file: + smiles = [smi.strip() for smi in file.readlines()] + self.logger.debug("Sending SMILES") + self.out.send(smiles) + TEMP_SMILES_FILE.unlink() + + def run(self) -> None: + # Create the interceptor fake external process + _write_interceptor(INTERCEPTOR_FILE, INTERCEPTOR) + self.max_steps = self.max_epoch.value + + prior = self.prior.filepath if self.prior.is_set else None + agent = self.agent.filepath if self.agent.is_set else None + + config = _patch_config( + self.configuration.filepath, + weight=self.weight.value, + low=self.low.value, + high=self.high.value, + k=self.k.value, + reverse=self.reverse.value, + min_epochs=self.min_epoch.value, + max_epochs=self.max_epoch.value, + batch_size=self.batch_size.value, + prior=prior, + agent=agent, + maize_backend=self.maize_backend.value, + ) + + command = ( + f"{self.runnable['reinvent']} " + f"--log-filename {REINVENT_LOGFILE.as_posix()} " + f"-f {config.suffix.strip('.')} {config.as_posix()}" + ) + + # This allows us to keep track of the most recent REINVENT logs + readlog = read_log(REINVENT_LOGFILE) + + cmd = CommandRunner(working_dir=self.work_dir, rm_config=self.config.batch_config) + worker = cmd.run_async(command) + self.logger.debug("Starting REINVENT worker") + + # Get the first set of SMILES + self._handle_smiles(worker=worker) + + # Point to the tensorboard log directory if the user wants it + tb_logs = list(self.work_dir.glob("tb_logs*")) + if len(tb_logs) > 0: + self.logger.info( + "Tensorboard logs can be found at %s", + tb_logs[-1].absolute().as_posix(), + ) + + epoch = 0 + for _ in range(self.max_epoch.value): + # Reinvent may terminate early + self.logger.debug("Checking if ReInvent is still running") + if not worker.is_alive(): + break + + self.logger.info("ReInvent output: %s", readlog()) + + self.logger.debug("Waiting for scores") + scores = self.inp.receive() + with TEMP_SCORES_FILE.open("w") as file: + scores_data = {"version": 4, "payload": {"predictions": list(scores)}} + self.logger.debug("Writing '%s'", scores_data) + json.dump(scores_data, file) + + self._handle_smiles(worker=worker) + self.logger.info("Sent new batch of SMILES, epoch %s", epoch) + epoch += 1 + + self.logger.info("Loop complete, stopping worker") + worker.kill(timeout=5) + worker.wait() + + +class ReinventEntry(Node): + """ + Specialized entrypoint for the REINVENT - Maize interface. + + Reads a JSON file containing generated SMILES and additional + metadata, and outputs this information to be used in more + generic workflows. + + Examples + -------- + + .. literalinclude:: ../../docs/reinvent-interface-example.yml + :language: yaml + :linenos: + + """ + + data: FileParameter[Annotated[Path, Suffix("json")]] = FileParameter() + """JSON input from Maize REINVENT scoring component""" + + out: Output[list[str]] = Output() + """SMILES output""" + + out_metadata: Output[dict[str, Any]] = Output(optional=True) + """Any additional metadata passed on by REINVENT""" + + def run(self) -> None: + file = self.data.filepath + with file.open() as inp: + data = json.loads(inp.read()) + + self.logger.debug("Received %s smiles", len(data["smiles"])) + self.out.send(data["smiles"]) + self.out_metadata.send(data["metadata"]) + + +class ReinventExit(Node): + """ + Specialized exitpoint for the REINVENT - Maize interface. + + Creates a JSON file containing scores and relevances, which + can be read in by the Maize scoring component in REINVENT. + + """ + + inp: Input[list[IsomerCollection]] = Input() + """Scored molecule input""" + + data: FileParameter[Annotated[Path, Suffix("json")]] = FileParameter(exist_required=False) + """JSON output for Maize REINVENT scoring component""" + + def run(self) -> None: + mols = self.inp.receive() + self.logger.debug("Received %s mols", len(mols)) + + # Add per-mol relevances if we have them + relevance = [1.0 for _ in mols] + if all(iso.has_tag("relevance") for mol in mols for iso in mol.molecules): + relevance = [ + max(float(cast(float, iso.get_tag("relevance"))) for iso in mol.molecules) + for mol in mols + ] + + scores = [mol.best_score for mol in mols] + self.logger.info("Sending %s scores: %s", len(mols), scores) + data = dict(scores=scores, relevances=relevance) + with self.data.filepath.open("w") as out: + out.write(json.dumps(data)) + + +@pytest.fixture +def reinvent_config(shared_datadir: Path) -> Path: + return shared_datadir / "input-intercept.toml" + + +@pytest.fixture +def prior(shared_datadir: Path) -> Path: + return shared_datadir / "reinvent.prior" + + +@pytest.fixture +def agent(shared_datadir: Path) -> Path: + return shared_datadir / "reinvent.prior" + + +@pytest.fixture +def patch_config(prior: Path, agent: Path, reinvent_config: Path, tmp_path: Path) -> Path: + with reinvent_config.open() as conf: + data = toml.load(conf) + data["parameters"]["prior_file"] = prior.absolute().as_posix() + data["parameters"]["agent_file"] = agent.absolute().as_posix() + new_config_file = tmp_path / "conf.toml" + with new_config_file.open("w") as conf: + toml.dump(data, conf) + return new_config_file + + +@pytest.mark.needs_node("reinvent") +def test_reinvent(temp_working_dir: Path, test_config: Config, patch_config: Path) -> None: + n_epochs, n_batch = 5, 8 + scores = [np.random.rand(n_batch) for _ in range(n_epochs)] + rig = TestRig(ReInvent, config=test_config) + params = { + "configuration": patch_config, + "min_epoch": 3, + "max_epoch": n_epochs, + "batch_size": n_batch, + } + res = rig.setup_run(parameters=params, inputs={"inp": scores}) + data = res["out"].flush(timeout=20) + assert len(data) == n_epochs + assert 1 < len(data[0]) <= n_batch diff --git a/maize/steps/mai/molecule/__init__.py b/maize/steps/mai/molecule/__init__.py new file mode 100644 index 0000000..c23cfe6 --- /dev/null +++ b/maize/steps/mai/molecule/__init__.py @@ -0,0 +1,51 @@ +""" +Molecule utilities +^^^^^^^^^^^^^^^^^^ + +Various molecule and isomer handling steps, including isomer generation and embedding. +""" + +from .mol import ( + Smiles2Molecules, + SaveMolecule, + LoadSmiles, + SaveLibrary, + LoadMolecule, + LoadLibrary, + LibraryFromCSV, + Isomers2Mol, + ExtractTag, + SaveScores, + ToSmiles, + Mol2Isomers, + CombineScoredMolecules, + SaveCSV, + BatchSaveCSV, +) + +from .gypsum import Gypsum +from .ligprep import Ligprep +from .schrod_converter import SchrodingerConverter +from ..cheminformatics import IsomerFilter + +__all__ = [ + "Smiles2Molecules", + "Gypsum", + "SaveMolecule", + "SaveScores", + "LoadSmiles", + "SaveLibrary", + "LoadLibrary", + "LoadMolecule", + "LibraryFromCSV", + "Ligprep", + "ToSmiles", + "ExtractTag", + "Mol2Isomers", + "Isomers2Mol", + "CombineScoredMolecules", + "SaveCSV", + "SchrodingerConverter", + "BatchSaveCSV", + "IsomerFilter", +] diff --git a/maize/steps/mai/molecule/compchem_utils.py b/maize/steps/mai/molecule/compchem_utils.py new file mode 100644 index 0000000..89fc332 --- /dev/null +++ b/maize/steps/mai/molecule/compchem_utils.py @@ -0,0 +1,2372 @@ +""" +comp chem Utils + +Collection of Classes and Functions to support the processing, running and analysis +of different types of computational chemistry calculations. + +""" +# Code written by Mikhail Kabeshov, 2022. + + +import os +import math +import io +import logging +import numpy as np +from dataclasses import dataclass +from rdkit import Chem +from rdkit.Chem import AllChem +from typing import Union, TextIO +from pathlib import Path +from maize.utilities.chem.chem import Conformer + +log = logging.getLogger("run") + +atom_string: list[str] = [ + "H", + "B", + "C", + "N", + "O", + "F", # list of atoms corresponding + "Si", + "P", + "S", + "Cl", + "Br", + "I", + "Ni", + "Ir", +] + +atom_list: dict[int, str] = { + 1: "H", + 5: "B", + 6: "C", + 7: "N", + 8: "O", + 9: "F", # list of atoms corresponding + 14: "Si", + 15: "P", + 16: "S", + 17: "Cl", + 3: "Li", + 35: "Br", + 53: "I", + 46: "Pd", + 29: "Cu", + 28: "Ni", + 77: "Ir", +} + +Atom_radii: dict[str, float] = { + "N": 1.89, + "H": 1.2, + "He": 0.31, + "Li": 1.82, + "Be": 1.12, + "Ne": 0.38, + "Na": 1.9, + "Mg": 1.45, + "Al": 1.18, + "Si": 1.11, + "Ar": 0.71, + "K": 2.43, + "Ca": 1.94, + "Sc": 1.84, + "Ti": 1.76, + "V": 1.71, + "Cr": 1.66, + "Mn": 1.61, + "Co": 1.52, + "Ni": 1.49, + "Cu": 1.45, + "Zn": 1.42, + "Ga": 1.36, + "Ge": 1.25, + "As": 1.14, + "Se": 1.03, + "Kr": 0.88, + "Rb": 2.65, + "Sr": 2.19, + "Y": 2.12, + "Zr": 2.06, + "Nb": 1.98, + "Mo": 1.9, + "Tc": 1.85, + "Rh": 1.73, + "Pd": 1.69, + "Ag": 1.65, + "Cd": 1.61, + "In": 1.56, + "Sn": 1.45, + "Sb": 1.33, + "Te": 1.23, + "Xe": 1.08, + "Cs": 2.98, + "Ba": 2.53, + "La": 2.51, + "Ce": 2.49, + "C": 1.85, + "O": 2.294, + "I": 1.15, + "Cl": 2.38, + "Ru": 1.78, + "Br": 0.94, + "F": 1.73, + "P": 0.98, + "S": 0.88, + "B": 0.87, + "Fe": 1.56, + "Ir": 2.34, + "Pt": 1.86, + "Lu": 1.95, + "Yb": 1.93, + "Er": 1.94, + "Sm": 1.91, + "Os": 2.00, + "W": 1.95, + "Au": 2.05, +} # double-check Ir, Lu, Yb, Er, Sm and Pt + + +""" +Data taken from: +International tables for Crystallography (2006), Vol. C, Chapter 9.5, pp. 790 - 811 +""" +Connectivity: dict[str, list[float]] = { + "CC": [1.65, 1.439, 1.342, 1.20], + "BB": [1.77], + "BBr": [2.1], + "BC": [1.68], + "BCl": [1.85], + "BI": [2.25], + "BF": [1.38], + "BN": [1.61], + "BO": [1.48], + "BP": [1.93], + "BS": [1.93], + "BrBr": [2.54], + "BrC": [1.97], + "BrI": [2.70], + "BrN": [1.85], + "BrO": [1.59], + "BrP": [2.37], + "BrS": [2.45], + "BrSe": [2.62], + "BrSi": [2.28], + "BrTe": [3.1], + "CCl": [1.74], + "CF": [1.43], + "CH": [1.15], + "CI": [2.192], + "CN": [1.56, 1.361, 1.315, 1.15], + "CO": [1.50, 1.31, 1.28, np.nan], + "CP": [1.93], + "CS": [1.86, 1.724, 1.69, np.nan], + "CSe": [1.97], + "CSi": [1.89], + "CTe": [2.16], + "ClCl": [2.31], + "ClI": [2.58], + "ClN": [1.76], + "ClO": [1.42], + "ClP": [2.05], + "ClS": [2.1], + "ClSe": [2.25], + "ClSi": [2.1], + "ClTe": [2.52], + "FN": [1.41], + "FP": [1.715], + "FS": [1.64], + "FSi": [1.70], + "FTe": [2.0], + "HN": [1.1], + "HO": [1.1], + "II": [2.93], + "HS": [1.45], + "IN": [2.25], + "IO": [2.17], + "IP": [2.50], + "IS": [2.75], + "ITe": [2.95], + "NN": [1.45, 1.32, 1.24, 1.10], + "NO": [1.46, np.nan, 1.24, np.nan], + "NP": [1.73, np.nan, 1.62, np.nan], + "NS": [1.71, np.nan, 1.56, np.nan], + "NSe": [1.86, np.nan, 1.795, np.nan], + "NSi": [1.78], + "NTe": [2.25], + "OO": [1.50], + "OP": [1.70, np.nan, 1.51, np.nan], + "OS": [1.60, np.nan, 1.44, np.nan], + "OSe": [2.0, np.nan, 1.60, np.nan], + "OSi": [1.70], + "OTe": [2.14], + "PP": [2.26, np.nan, 2.05, np.nan], + "PS": [2.30, np.nan, 1.95, np.nan], + "PSe": [2.45, np.nan, 2.10, np.nan], + "PSi": [2.26], + "PTe": [2.50, np.nan, 2.35, np.nan], + "SS": [2.10], + "SSe": [2.20], + "SSi": [2.15], + "STe": [2.45], + "SeSe": [2.35], + "SeTe": [2.58], + "SiSi": [2.40], + "TeTe": [2.75], + "FeH": [1.61], + "ZnH": [1.62], + "MoH": [1.69], + "RhH": [1.58], + "TaH": [1.78], + "WH": [1.74], + "ReH": [1.69], + "OsH": [1.66], + "IrH": [1.61], + "PtH": [1.61], + "ScB": [2.53], + "TiB": [2.385], + "CrB": [2.36], + "CoB": [2.245], + "NiB": [2.19], + "CuB": [2.40], + "ZnB": [2.27], + "YB": [2.68], + "ZrB": [2.34], + "MoB": [2.47], + "RuB": [2.47], + "OsB": [2.31], + "UB": [2.65], + "VB": [2.36], + "MnB": [2.31], + "FeB": [2.28], + "RhB": [2.39], + "PdB": [2.26], + "AgB": [2.53], + "WB": [2.42], + "ReB": [2.35], + "IrB": [2.45], + "PtB": [2.29], + "AuB": [2.26], + "HgB": [2.52], + "HgC": [2.58], + "RuC": [2.325], + "OsC": [2.28], + "RhC": [2.26], + "CrC": [2.30], + "MoC": [2.42], + "TaC": [2.41], + "WC": [2.42], + "ReC": [2.17], + "FeC": [2.17], + "CoC": [2.16], + "VC": [2.36], + "PdC": [2.38], + "IrC": [2.42], + "PtC": [2.21], + "MnC": [2.16], + "NiC": [2.12], + "CuC": [2.32], + "ZnC": [2.25], + "AgC": [2.43], + "AuC": [2.22], + "NbC": [2.33], + "PrC": [2.80], + "TiC": [2.48], + "ZrC": [2.52], + "TcC": [1.92], + "HfC": [2.52], + "LuC": [2.78], + "ThC": [2.82], + "UC": [2.81], + "YC": [2.77], + "GdC": [2.75], + "ErC": [2.74], + "YbC": [2.72], + "SmC": [2.88], + "EuC": [2.83], + "CeC": [2.79], + "HgN": [2.67], + "RuN": [2.31], + "OsN": [2.24], + "RhN": [2.36], + "CrN": [2.32], + "MoN": [2.45], + "TaN": [2.42], + "WN": [2.49], + "ReN": [2.34], + "FeN": [2.36], + "CoN": [2.24], + "VN": [2.30], + "PdN": [2.17], + "IrN": [2.18], + "PtN": [2.25], + "MnN": [2.40], + "NiN": [2.22], + "CuN": [2.32], + "ZnN": [2.32], + "AgN": [2.46], + "AuN": [2.17], + "NbN": [2.42], + "PrN": [2.73], + "TiN": [2.32], + "ZrN": [2.45], + "TcN": [2.50], + "HfN": [2.20], + "LuN": [2.47], + "ThN": [2.66], + "UN": [2.66], + "YN": [2.50], + "GdN": [2.68], + "ErN": [2.57], + "YbN": [2.63], + "SmN": [2.77], + "EuN": [2.80], + "CeN": [2.64], + "CdN": [2.51], + "DyN": [2.64], + "NdN": [2.71], + "HgO": [2.94], + "RuO": [2.45], + "OsO": [2.24], + "RhO": [2.34], + "CrO": [2.37], + "MoO": [2.60], + "TaO": [2.46], + "WO": [2.25], + "ReO": [2.40], + "FeO": [2.36], + "CoO": [2.36], + "VO": [2.32], + "PdO": [2.30], + "IrO": [2.27], + "PtO": [2.20], + "MnO": [2.38], + "NiO": [2.24], + "CuO": [2.55], + "ZnO": [2.45], + "AgO": [2.70], + "AuO": [2.20], + "NbO": [2.37], + "PrO": [2.58], + "TiO": [2.25], + "ZrO": [2.45], + "TcO": [2.30], + "HfO": [2.30], + "LuO": [2.51], + "ThO": [2.60], + "UO": [2.65], + "YO": [2.50], + "GdO": [2.52], + "ErO": [2.50], + "YbO": [2.45], + "SmO": [2.65], + "EuO": [2.60], + "CeO": [2.65], + "CdO": [2.60], + "DyO": [2.51], + "NdO": [2.72], + "TiF": [1.95], + "VF": [1.95], + "CrF": [1.95], + "MnF": [1.95], + "NiF": [2.11], + "CuF": [2.00], + "ZrF": [2.10], + "NbF": [2.00], + "MoF": [2.21], + "WF": [2.10], + "ReF": [2.05], + "PtF": [2.05], + "UF": [2.36], + "AgF": [2.55], + "MnSi": [2.57], + "FeSi": [2.42], + "MoSi": [2.61], + "RuSi": [2.47], + "RhSi": [2.38], + "WSi": [2.59], + "ReSi": [2.55], + "OsSi": [2.43], + "IrSi": [2.42], + "PtSi": [2.39], + "HgSi": [2.55], + "HgP": [2.50], + "RuP": [2.48], + "OsP": [2.42], + "RhP": [2.46], + "CrP": [2.41], + "MoP": [2.56], + "WP": [2.58], + "ReP": [2.50], + "FeP": [2.40], + "CoP": [2.47], + "VP": [2.40], + "PdP": [2.50], + "IrP": [2.45], + "PtP": [2.45], + "MnP": [2.66], + "NiP": [2.50], + "CuP": [2.40], + "AgP": [2.50], + "AuP": [2.45], + "NbP": [2.71], + "TiP": [2.65], + "ZrP": [2.85], + "TcP": [2.53], + "HfP": [2.70], + "ThP": [3.15], + "UP": [3.01], + "CdP": [2.56], + "HgS": [2.55], + "RuS": [2.45], + "OsS": [2.51], + "RhS": [2.48], + "CrS": [2.45], + "MoS": [2.57], + "TaS": [2.50], + "WS": [2.55], + "ReS": [2.50], + "FeS": [2.61], + "CoS": [2.51], + "VS": [2.50], + "PdS": [2.40], + "IrS": [2.47], + "PtS": [2.48], + "MnS": [2.50], + "NiS": [2.57], + "CuS": [2.48], + "ZnS": [2.47], + "AgS": [2.70], + "AuS": [2.40], + "NbS": [2.74], + "TiS": [2.55], + "ZrS": [2.75], + "TcS": [2.50], + "LuS": [2.70], + "ThS": [2.95], + "US": [2.90], + "CeS": [3.01], + "CdS": [2.77], + "DyS": [2.75], + "HgCl": [2.70], + "RuCl": [2.50], + "OsCl": [2.45], + "RhCl": [2.60], + "CrCl": [2.40], + "MoCl": [2.52], + "TaCl": [2.63], + "WCl": [2.60], + "ReCl": [2.52], + "FeCl": [2.44], + "CoCl": [2.48], + "VCl": [2.49], + "PdCl": [2.52], + "IrCl": [2.46], + "PtCl": [2.51], + "MnCl": [2.59], + "NiCl": [2.47], + "CuCl": [2.58], + "ZnCl": [2.38], + "AgCl": [2.72], + "AuCl": [2.30], + "NbCl": [2.57], + "PrCl": [2.90], + "TiCl": [2.55], + "ZrCl": [2.64], + "TcCl": [2.36], + "HfCl": [2.44], + "ThCl": [2.76], + "UCl": [2.91], + "YCl": [2.76], + "ErCl": [2.62], + "YbCl": [2.65], + "CeCl": [2.64], + "CdCl": [2.78], + "RuAs": [2.48], + "OsAs": [2.49], + "RhAs": [2.50], + "CrAs": [2.50], + "MoAs": [2.62], + "WAs": [2.56], + "ReAs": [2.59], + "FeAs": [2.38], + "CoAs": [2.37], + "VAs": [2.54], + "PdAs": [2.48], + "PtAs": [2.41], + "MnAs": [2.53], + "NiAs": [2.42], + "CuAs": [2.75], + "NbAs": [2.76], + "TiAs": [2.70], + "TcAs": [2.53], + "CrSe": [2.56], + "MnSe": [2.48], + "FeSe": [2.43], + "NiSe": [2.40], + "CuSe": [3.11], + "ZrSe": [2.68], + "MoSe": [2.51], + "RhSe": [2.47], + "AgSe": [2.72], + "WSe": [2.74], + "ReSe": [2.60], + "OsSe": [2.57], + "IrSe": [2.55], + "PtSe": [2.60], + "HgSe": [2.65], + "HgBr": [2.81], + "RuBr": [2.60], + "OsBr": [2.63], + "RhBr": [2.63], + "CrBr": [2.61], + "MoBr": [2.73], + "TaBr": [2.62], + "WBr": [2.65], + "ReBr": [2.68], + "FeBr": [2.50], + "CoBr": [2.41], + "PdBr": [2.54], + "IrBr": [2.60], + "PtBr": [2.51], + "MnBr": [2.70], + "NiBr": [2.52], + "CuBr": [2.60], + "ZnBr": [2.45], + "AgBr": [2.45], + "AuBr": [2.45], + "TiBr": [2.70], + "TcBr": [2.50], + "UBr": [2.85], + "CdBr": [3.00], + "CrTe": [2.81], + "MnTe": [2.52], + "FeTe": [2.58], + "MoTe": [2.80], + "PtTe": [2.58], + "HgTe": [2.80], + "HgI": [2.98], + "RuI": [2.80], + "OsI": [2.82], + "RhI": [2.78], + "CrI": [2.80], + "MoI": [2.88], + "WI": [2.90], + "ReI": [2.85], + "FeI": [2.70], + "CoI": [2.75], + "VI": [2.68], + "PdI": [2.75], + "IrI": [2.78], + "PtI": [2.70], + "MnI": [2.66], + "NiI": [2.78], + "CuI": [2.75], + "ZnI": [2.65], + "AgI": [2.92], + "AuI": [2.86], + "ZrI": [2.90], + "YbI": [3.04], + "CdI": [2.81], + ########## + "FeFe": [2.60], + "IrIr": [2.90], + "SiH": [1.60], + "HH": [0.80], + "BH": [], + "AlAl": [3.05], + "CrCr": [2.60], + "IrRh": [3.00], + "PtPt": [2.90], + "PtRu": [2.85], + "PH": [1.50], +} + +Coordinative_bonds = { + "CI": 2.50, + "NH": 2.20, + "OH": 2.20, + "SH": 2.20, + "CrH": 1.73, + "FeH": 1.68, + "MoH": 1.85, + "RuH": 1.79, + "RhH": 1.87, + "WH": 1.905, + "ReH": 1.84, + "OsH": 1.84, + "IrH": 1.85, + "PtH": 2.05, + "CoH": 1.75, + "NiH": 1.70, + "CuH": 1.70, + "ThH": 2.12, + "FeC": 2.35, + "RuC": 2.55, + "PtC": 2.50, + "ZnC": 2.50, + "HgS": 3.15, + "TaS": 2.85, + "PdS": 2.80, + "MoS": 2.70, + "ZnS": 2.80, + "HgCl": 3.10, + "NbCl": 3.00, + "TcCl": 2.70, + "NiSe": 2.70, + "HgSe": 3.00, +} +## check with mikhail if required +Computational_time = {"LEY-SL2": 36, "LEY": 12, "LAPKIN-SL3": 12, "LAPKIN-SL2": 36} + +electronegativity = {"F": 4.0, "O": 3.5, "N": 3.0, "Cl": 3.2, "S": 2.6, "Br": 3.0, "I": 2.7} + + +heavy_atoms = ["I", "Br", "Cl", "Cu", "Pd", "Ni", "Ir"] # list of heavy atoms + +## check with mikhail if required +oniom_symbols = ["L", "H"] + + +gaussian_pseudo = { + "I": "MWB46", + "Cu": "MDF10", + "Pd": "MWB28", + "Br": "MWB28", + "Rh": "MWB28", + "K": "MWB10", + "Ni": "MDF10", + "Ir": "MWB60", +} # Dictionary of heavy atoms for which pseudo-potentials +# are required, with their respective functional as value. + + +class Atom: + + """ + Class for storing information, handling and manipulating atoms. + + Parameters + ---------- + label + string that represents the element + position + list of float with coordinates of the atom + """ + + def __init__(self, label: str, position: list[float]) -> None: + self.label: str = label + self.position: list[float] = [float(position[0]), float(position[1]), float(position[2])] + self.coord: EntryCoord = EntryCoord(element=self.label, coords=self.position) + self.number = 0 + self.type: str | None = None + self.identity: str | None = None + self.aromaticity = False + self.Hattached: list[Atom] = [] + self.connectivity_number: int | str | None = None + self.radius = Atom_radii[label] + self.oniom: list[str] = [] + + def distance(self, atom2: "Atom") -> float: + """ + Calculates distance between self and another atom object. + Returns the distance as a float + + Parameters + ---------- + atom2 + Atom to check the distance from self + + Returns + ------- + float + distance between the atoms0 + """ + + return math.sqrt( + (atom2.position[0] - self.position[0]) ** 2 + + (atom2.position[1] - self.position[1]) ** 2 + + (atom2.position[2] - self.position[2]) ** 2 + ) + + def check_connected(self, atom2: "Atom") -> bool: + """ + Checks if self is connected to another atom + by evaluating the interatomic distance + + Parameters + ---------- + atom2 + Atom object assumed to be connected with self + + Returns + ------- + bool + Boolean True if atom2 connected + """ + distance_check = self.distance(atom2) < (self.radius + atom2.radius) * 0.55 + return distance_check + + +@dataclass +class EntryCoord: + """ + Dataclass to handle atomic coordinates more clearly. + + Attributes + ---------- + + element + string with the element label of the atom + coords + coordinates of the atom + """ + + element: str + + coords: list[float] + + def to_Atom(self) -> Atom: + """ + Converts EntryCoord istance to an atom object + + Returns + ------- + Atom + Atom object istance + """ + + atom_obj = Atom(label=self.element, position=self.coords) + + return atom_obj + + +class Bond: + """ + Class to store information about Bonds + + Parameters + ---------- + atom1 + First atom participating to the bond + atom2 + Second atom participating to the bond + order + Bond order + """ + + def __init__(self, atom1: Atom, atom2: Atom, order: int) -> None: + self.order: int = order + self.atom1: Atom = atom1 + self.atom2: Atom = atom2 + self.length: float = atom1.distance(atom2) + + +class Structure: + """ + Class used to handle and manipulate molecules. Functions in this class + can perform geometric operations, store data regarding the molecule + as attributes and manipulate molecular structure. + + Parameters + ---------- + atoms + list of atom objects forming the molecule + """ + + def __init__(self, atoms: list[Atom]) -> None: + self.atoms: list[Atom] = atoms + self.charge: int | None = None + self.multiplicity: int | None = None + self.name: str | None = None + self.energy: float | str | None = None + self.connectivity: list[Bond] = [] + self.solvent = "thf" + self.Ecorr = None + self.retry = None + self.bonds_to_keep: list[Bond] = [] + self.translation_vector: Union[str, list[str], None] = None + self.mol_dict: list[EntryCoord] = [ + EntryCoord(element=i.label, coords=i.position) for i in self.atoms + ] + + def add_atoms(self, atoms: list[Atom]) -> "Structure": + """ + Returns a Structure object from a generic list of Atom objects + + Parameters + ---------- + atoms + list of Atom objects + + Returns + ------- + Structure + Structure istance with the new added atoms + """ + + self.atoms.sort(key=lambda x: x.number, reverse=False) + atom_list: list[Atom] = self.atoms + atom_number = len(atom_list) + 1 + for i in atoms: + i.number = atom_number + atom_list.append(i) + atom_number += 1 + new_structure = Structure(atom_list) + return new_structure + + def remove_atoms(self, atoms_to_remove: list[Atom]) -> "Structure": + """ + Removes atoms from a Structure object. + Returns the Structure object without the atoms to be removed + + Parameters + ---------- + atoms_to_remove + list of Atom objects to be removed + + Returns + ------- + Structure + Structure istance with selected atoms removed + + """ + self.atoms.sort(key=lambda x: x.number, reverse=False) + atom_list: list[Atom] = self.atoms + atom_list_remove: list[Atom] = [] + for i in atoms_to_remove: + for j in atom_list: + if i == j: + atom_list_remove.append(j) + + atom_list_new: list[Atom] = [] + for i in atom_list: + if i not in atom_list_remove: + atom_list_new.append(i) + atom_list_new.sort(key=lambda x: x.number, reverse=False) + atom_number = 1 + for ii in atom_list_new: + ii.number = atom_number + atom_number += 1 + structure_new = Structure(atom_list_new) + structure_new.name = self.name + return structure_new + + def Hconnected(self) -> None: + """ + Auxillary function which finds protons + """ + for j in self.atoms: + if j.type == "heavy": + Hlst: list[Atom] = [] + for jj in self.atoms: + if jj.type == "light": + if jj.check_connected(j): + Hlst.append(jj) + j.Hattached = Hlst + + def gaussian_heavy_atoms(self) -> list[str]: + """ + Checks heavy atoms in a molecule and returns them. + Heavy atom defined as those included in the gaussian_pseudo list. + + Returns + ------- + list[str] + list of Heavy atoms included in the Structure object + + """ + heavy_atoms: list[str] = [] + for i in self.atoms: + if i.label in gaussian_pseudo: + if i.label not in heavy_atoms: + heavy_atoms.append(i.label) + return heavy_atoms + + def gaussian_light_atoms(self) -> list[str]: + """ + Checks light atoms in a molecule and returns them. + All those not included in gaussian_pseudo list + + Returns + ------- + light_atoms + returns a list of light atoms included in the Structure object + + """ + + light_atoms: list[str] = [] + for i in self.atoms: + if i.label not in gaussian_pseudo: + if i.label not in light_atoms: + light_atoms.append(i.label) + return light_atoms + + def gaussian_link1( + self, + functional: str, + basis: str, + solvation: str, + options: str, + input_open: TextIO, + solvent: str, + maxsteps: int | None, + modredundant: bool, + oniom: str, + multiplicity: int, + ) -> None: + """ + Function called by the main input file generator + to add linked jobs to main g16 job. + + Parameters + ---------- + functional + functional to be added in the linked job + basis + basis set to be added in the linked job + solvation + class of implicit model to be used in the linked job + options + extra options to be included in the linked job + input_open + textIO wrapper for the input file + solvent + solvent to be used in the linked job + maxsteps + steps for modredun calculation + modredundant + Defines whether or not a calculation with redundant coordinate is requested + oniom + Option for oniom calculation + multiplicity + multiplicity to be used in the calculation + + """ + + if self.name is None: + raise NameError("Name of the file not found. Code cannot search the file without it") + + full_path = str(os.path.abspath(self.name)) + percentage = "%" + + f = input_open + + f.write("--Link1--\n") + f.write(f"{percentage}mem=16000MB\n") + f.write(f"{percentage}nprocshared=12\n") + f.write(f"{percentage}chk=" + str(full_path) + ".chk\n") + f.write(f"{percentage}rwf=" + str(full_path) + ".rwf\n") + + if maxsteps: + f.write("%kjob l103 " + str(maxsteps) + "\n") + if not len(self.gaussian_heavy_atoms()) == 0: + f.write( + "# " + + self.functional(str(functional + "/genecp"), oniom) + + " " + + self.xqc(multiplicity) + + " guess=read geom=allcheck " + + options + + " scrf=(" + + solvation + + ",solvent=" + + solvent + + ",dovacuum)\n" + ) + f.write("\n") + else: + f.write( + "# " + + self.functional(str(functional + "/" + basis), oniom) + + " guess=read " + + self.xqc(multiplicity) + + " geom=allcheck " + + options + + " scrf=(" + + solvation + + ",solvent=" + + solvent + + ",dovacuum)\n" + ) + f.write("\n") + if modredundant: + nbondsfreeze = int(input("Please enter the number of bonds to freeze for " + full_path)) + i = 0 + atmfreeze: list[int] = [] + while i < nbondsfreeze: + atmfreeze.append( + int( + input( + "Please enter the number of the first atom in bond " + + str(i + 1) + + " for " + + full_path + ) + ) + ) + atmfreeze.append( + int( + input( + "Please enter the number of the second atom in bond " + + str(i + 1) + + " for " + + full_path + ) + ) + ) + i += 1 + j = 0 + while j < 2 * nbondsfreeze: + f.write("\n") + f.write(str(atmfreeze[j]) + " " + str(atmfreeze[j + 1]) + " F") + j += 2 + f.write("\n") + if not len(self.gaussian_heavy_atoms()) == 0: + light_atoms = "" + for label in self.gaussian_light_atoms(): + light_atoms += label + " " + light_atoms += str("0") + + f.write(light_atoms + "\n") + f.write(basis + "\n") + f.write("****\n") + + for label in self.gaussian_heavy_atoms(): + f.write(label + " 0\n") + f.write(gaussian_pseudo[label] + "\n") + f.write("****" + "\n") + f.write("\n") + for ii in self.gaussian_heavy_atoms(): + f.write(ii + " 0\n") + f.write(gaussian_pseudo[ii] + "\n") + f.write("\n") + + def functional(self, high_layer: str, low_layer: str) -> str: + """ + Define layers for oniom calculations and returns appropriate annotation for input file + + Parameters + ---------- + high_layer + atoms to add in the high layer + low layer + atoms to add in the low layer + + Returns + ------- + str + list of atoms in the high layer + str + string with the composed list of atoms in the high and low layer + """ + + if low_layer == "N/A": + return high_layer + else: + out_str = str("ONIOM(" + high_layer + ":" + low_layer + ")") + return out_str + + def xqc(self, multiplicity: int) -> str: + """ + Adds the XQC (Extra Quadratic Convergence) keyword to the SCF option in + the gaussian calculation if heavy atoms are present in the input molecule + + Check https://gaussian.com/scf/ for reference on SCF keyword on gaussian + + Parameters + ---------- + multiplicity + multiplicity associated with the molecule + + Returns + ------- + str + empty string if no heavy atom present + str + string with the appropriate keyword for XQC + """ + + if multiplicity == 1 and len(self.gaussian_heavy_atoms()) == 0: + no_heavy = "" + return no_heavy + + xqc_str = "scf=xqc" + + return xqc_str + + def export_g16_into_maize( + self, + charge: int, + multiplicity: int, + solvent: str, + mem: str, + nproc: str, + mode: str, + oniom: str, + ) -> str | None: + """ + Creates a gaussian input file and returns the full path of the file as string. + Type of calculation can be selected with the argument mode. + + Modes tested for now: + * 'sp': single-point calculation + + + Parmaters + --------- + + charge + charge assigned to the structure to calculate + multiplicity + multiplicity assigned to the structure to calculate + solvent + implicit solvent selected for the calculation + mem + allocated memory for the calculation + nproc + allocated processors for the calculation + mode + define the type of calculation to run + oniom + run oniom calculation + + Returns + ------- + str + string with path of the gaussian input file + """ + + if self.name is None: + raise NameError("Name of the file not found. Code cannot search the file without it") + + full_path = str(os.path.abspath(self.name)) + new_input = full_path + ".in" + + log.info(full_path) + memory_requirements = str(mem) + "MB" + num_proc = str(nproc) + percentage = "%" + + with open(new_input, "w") as g16_inp: + g16_inp.write(f"{percentage}mem={memory_requirements}\n") + g16_inp.write(f"{percentage}nprocshared={num_proc}\n") + g16_inp.write(f"{percentage}chk=" + str(full_path) + ".chk\n") + g16_inp.write(f"{percentage}rwf=" + str(full_path) + ".rwf\n") + + route_section: str = "" + + if mode == "minimum": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# opt " + + self.xqc(multiplicity) + + " freq scrf=(smd,solvent=" + + solvent + + ",dovacuum) " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# opt " + + self.xqc(multiplicity) + + " freq " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + elif mode == "sp": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# " + + self.xqc(multiplicity) + + " scrf=(smd,solvent=" + + solvent + + ",dovacuum) " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# " + + self.xqc(multiplicity) + + " " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + elif mode == "minimum_flat": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# opt=(MaxStep=10) " + + self.xqc(multiplicity) + + " freq scrf=(smd,solvent=" + + solvent + + ",dovacuum) " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# opt=(MaxStep=10) " + + self.xqc(multiplicity) + + " freq " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + elif mode == "minimum_vacuum": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# opt " + + self.xqc(multiplicity) + + " freq " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# opt " + + self.xqc(multiplicity) + + " freq " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + + elif mode == "minimum_NWChem": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# opt " + + self.xqc(multiplicity) + + " freq " + + self.functional("b3lyp/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# opt " + + self.xqc(multiplicity) + + " freq " + + self.functional("b3lyp/6-31g(d,p)", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + + elif mode == "minimum_polymer": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# opt " + + self.xqc(multiplicity) + + " freq " + + self.functional("hseh1pbe/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# opt " + + self.xqc(multiplicity) + + " freq " + + self.functional("hseh1pbe/6-31g(d,p)", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + + elif mode == "minimum_modredundant": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# freq " + + self.xqc(multiplicity) + + " " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + else: + route_section = ( + "# freq " + + self.xqc(multiplicity) + + " " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + elif mode == "TS": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# opt=(ts,calcfc,noeigentest) " + + self.xqc(multiplicity) + + " freq scrf=(smd,solvent=" + + solvent + + ",dovacuum) " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# opt=(ts,calcfc,noeigentest) " + + self.xqc(multiplicity) + + " freq " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + elif mode == "IRC": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# irc=(maxpoints=20,calcfc) " + + self.xqc(multiplicity) + + " scrf=(smd,solvent=" + + solvent + + ",dovacuum) " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# irc=(maxpoints=20,calcfc) " + + self.xqc(multiplicity) + + " " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + elif mode == "TS_cartesian": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# opt=(ts,cartesian,calcfc,noeigentest) " + + self.xqc(multiplicity) + + " freq scrf=(smd,solvent=" + + solvent + + ",dovacuum) " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# opt=(ts,cartesian,calcfc,noeigentest) " + + self.xqc(multiplicity) + + " freq " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + elif mode == "TS_initial": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# freq " + + self.xqc(multiplicity) + + " scrf=(smd,solvent=" + + solvent + + ",dovacuum) " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# freq " + + self.xqc(multiplicity) + + " " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + elif mode == "minimum_cartesian": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# opt=cartesian " + + self.xqc(multiplicity) + + " freq scrf=(smd,solvent=" + + solvent + + ",dovacuum) " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# opt=cartesian " + + self.xqc(multiplicity) + + " freq " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + elif mode == "TS_tuning": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# opt=(TS,MaxStep=10,calcall,noeigentest) " + + self.xqc(multiplicity) + + " freq scrf=(smd,solvent=" + + solvent + + ",dovacuum) " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# opt=(TS,MaxStep=10,calcall,noeigentest) " + + self.xqc(multiplicity) + + " freq " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + elif mode == "TS_flat": + if not len(self.gaussian_heavy_atoms()) == 0: + route_section = ( + "# opt=(TS,MaxStep=10,calcfc,noeigentest) " + + self.xqc(multiplicity) + + " freq scrf=(smd,solvent=" + + solvent + + ",dovacuum) " + + self.functional("wb97xd/genecp", oniom) + + " Integral(Grid=UltraFineGrid)\n" + ) + else: + route_section = ( + "# opt=(TS,MaxStep=10,calcfc,noeigentest) " + + self.xqc(multiplicity) + + " freq " + + self.functional("wb97xd/cc-pvdz", oniom) + + " Integral(Grid=UltraFineGrid) scrf=(smd,solvent=" + + solvent + + ",dovacuum)\n" + ) + + g16_inp.write(route_section) + g16_inp.write("\n") + g16_inp.write("Title\n") + g16_inp.write("\n") + g16_inp.write(str(charge) + " " + str(multiplicity) + "\n") + + for j in self.atoms: + oniom_layer = " " + if not len(j.oniom) == 0: + for kk in j.oniom: + oniom_layer += kk + " " + g16_inp.write( + j.label + + " " + + str("{0:.5f}".format(j.position[0])) + + " " + + str("{0:.5f}".format(j.position[1])) + + " " + + str("{0:.5f}".format(j.position[2])) + + oniom_layer + + "\n" + ) + g16_inp.write("\n") + + if self.translation_vector is not None: + g16_inp.write( + "TV " + + str(self.translation_vector[0]) + + " " + + str(self.translation_vector[1]) + + " " + + str(self.translation_vector[2]) + + "\n" + ) + if not len(self.gaussian_heavy_atoms()) == 0: + light_atoms = "" + for i in self.gaussian_light_atoms(): + light_atoms += i + " " + light_atoms += str("0") + g16_inp.write(light_atoms + "\n") + g16_inp.write("CC-PVDZ" + "\n") + g16_inp.write("****" + "\n") + + for i in self.gaussian_heavy_atoms(): + g16_inp.write(i + " 0\n") + g16_inp.write(gaussian_pseudo[i] + "\n") + g16_inp.write("****" + "\n") + g16_inp.write("\n") + for ii in self.gaussian_heavy_atoms(): + g16_inp.write(ii + " 0\n") + g16_inp.write(gaussian_pseudo[ii] + "\n") + g16_inp.write("\n") + if mode == "TS_initial": + self.gaussian_link1( + "wb97xd", + "cc-pvdz", + "smd", + ("Integral(Grid=UltraFineGrid) OPT=(MaxCycles=500,ReadFC,ModRedundant, Tight)" + " IOP(1/8=15,1/9=1)"), + g16_inp, + solvent, + 50, + True, + oniom, + multiplicity, + ) + self.gaussian_link1( + "wb97xd", + "cc-pvdz", + "smd", + "OPT=(TS,NoEigenTest,MaxCycles=500,CalcFC,NoFreeze,Tight) IOP(1/8=10,1/9=1)", + g16_inp, + solvent, + 15, + False, + oniom, + multiplicity, + ) + self.gaussian_link1( + "wb97xd", + "cc-pvdz", + "smd", + "OPT=(TS,NoEigenTest,MaxCycles=500,CalcFC) Freq IOP(1/8=10,1/9=1)", + g16_inp, + solvent, + 15, + False, + oniom, + multiplicity, + ) + self.gaussian_link1( + "wb97xd", + "cc-pvdz", + "smd", + "OPT=(TS,NoEigenTest,MaxCycles=500,CalcFC) Freq IOP(1/8=10,1/9=1)", + g16_inp, + solvent, + None, + False, + oniom, + multiplicity, + ) + elif mode == "minimum_modredundant": + self.gaussian_link1( + "wb97xd", + "cc-pvdz", + "smd", + ("Integral(Grid=UltraFineGrid) OPT=(MaxCycles=500,ReadFC,ModRedundant)" + " IOP(1/8=15,1/9=1)"), + g16_inp, + solvent, + None, + True, + oniom, + multiplicity, + ) + + if not mode == "minimum_polymer": + self.gaussian_link1( + "wb97xd", + "cc-pvtz", + "smd", + "Integral(Grid=UltraFineGrid)", + g16_inp, + solvent, + None, + False, + oniom, + multiplicity, + ) + self.gaussian_link1( + "b3lyp", + "6-311+(d,p)", + "smd", + "Integral(Grid=UltraFineGrid)", + g16_inp, + solvent, + None, + False, + oniom, + multiplicity, + ) + self.gaussian_link1( + "tpssh", + "cc-pvtz", + "smd", + "Integral(Grid=UltraFineGrid)", + g16_inp, + solvent, + None, + False, + oniom, + multiplicity, + ) + self.gaussian_link1( + "m062x", + "cc-pvtz", + "smd", + "Integral(Grid=UltraFineGrid)", + g16_inp, + solvent, + None, + False, + oniom, + multiplicity, + ) + g16_inp.write("\n") + + return new_input + + def connectivity_by_distance(self) -> None: + """ + Populates connectivity of a Structure istance by checking interatomic distances + + """ + + processed_atoms: list[Atom] = [] + bonds: list[Bond] = [] + for i in self.atoms: + processed_atoms.append(i) + for j in self.atoms: + if j not in processed_atoms: + label: str = "N/A" + label1: str = i.label + j.label + label2: str = j.label + i.label + if label1 in Connectivity: + label = label1 + if label2 in Connectivity: + label = label2 + if not label == "N/A": + if len(Connectivity[label]) == 1: + if i.distance(j) < Connectivity[label][0]: + bond = Bond(i, j, 1) + bonds.append(bond) + elif len(Connectivity[label]) == 4: + if i.distance(j) < Connectivity[label][0]: + if not np.isnan(Connectivity[label][1]): + if i.distance(j) > Connectivity[label][1]: + bond = Bond(i, j, 1) + bonds.append(bond) + elif i.distance(j) < Connectivity[label][1]: + if i.distance(j) > Connectivity[label][2]: + bond = Bond(i, j, -1) + i.aromaticity = True + j.aromaticity = True + bonds.append(bond) + elif i.distance(j) < Connectivity[label][2]: + if not np.isnan(Connectivity[label][3]): + if i.distance(j) < Connectivity[label][3]: + bond = Bond(i, j, 3) + bonds.append(bond) + elif i.distance(j) > Connectivity[label][3]: + bond = Bond(i, j, 2) + bonds.append(bond) + else: + bond = Bond(i, j, 2) + bonds.append(bond) + else: + if i.distance(j) < Connectivity[label][2]: + if not np.isnan(Connectivity[label][3]): + if i.distance(j) < Connectivity[label][3]: + bond = Bond(i, j, 3) + bonds.append(bond) + elif i.distance(j) > Connectivity[label][3]: + bond = Bond(i, j, 2) + bonds.append(bond) + else: + bond = Bond(i, j, 2) + bonds.append(bond) + elif i.distance(j) > Connectivity[label][2]: + bond = Bond(i, j, 1) + bonds.append(bond) + if label in Coordinative_bonds: + if i.distance(j) < Coordinative_bonds[label]: + if i.distance(j) > Connectivity[label][0]: + bond = Bond(i, j, -2) + bonds.append(bond) + self.connectivity = bonds + + def determine_atom_by_number(self, number: int) -> Atom: + """ + Function that finds the atom object using its sequence number in the molecule object + + Parameters + ---------- + number + Number of the position in the sequence to search for + + Returns + ------- + Atom + Atom object matching the sequence number + """ + + result = Atom("C", [0.0, 0.0, 0.0]) + for i in self.atoms: + if i.number == number: + result = i + return result + + def write_xyz(self) -> None: + """ + this functions writes a Structure object as a XYZ file. + The name of the file will be the name assigned to the object. + """ + if self.name is None: + raise NameError("Name of the file not found. Code cannot search the file without it") + + name_short = str((os.path.basename(self.name))) + number = len(self.atoms) + xyz_file = self.name + ".xyz" + + with open(xyz_file, "w") as input_open: + input_open.writelines(str(number) + "\n" + str(name_short) + "\n") + for j in self.atoms: + input_open.write( + j.label + + " " + + str("{0:.5f}".format(j.position[0])) + + " " + + str("{0:.5f}".format(j.position[1])) + + " " + + str("{0:.5f}".format(j.position[2])) + + "\n" + ) + + +class g_Output: + + """ + Class containing functions to process and analyze Gaussian16 output files. + + Parameters + ---------- + filename + Gaussian output file + + """ + + def __init__(self, filename: str) -> None: + self.filename = filename + + def final_energy(self) -> float | str | None: + """ + Get the final single point energy of the gaussian calculation + + Returns + ------- + float | str + single point energy value + """ + energy = None + + with open(self.filename, "r") as f: + for line in f.readlines(): + if "SCF Done:" in line: + line_split = line.split() + pos = line_split.index("=") + 1 + energy = float(line_split[pos]) + + if energy is not None: + return energy + return None + + def gibbs_correction(self) -> float | str: + """ + Returns Gibbs free energy correction if thermodynamic results are available. + + Returns + ------- + float | str + Correction to the gibbs free energy + """ + + enthalpy_correction = None + entropy = None + + with open(self.filename, "r") as f: + for line in f.readlines(): + if "correction to Enthalpy" in line: + line_split = line.split() + pos = line_split.index("=") + 1 + enthalpy_correction = float(line_split[pos]) / 627.503 + elif "Total Entropy" in line: + line_split = line.split() + pos = line_split.index("=") + 1 + entropy = float(line_split[pos]) / 627.503 + + if enthalpy_correction is not None and entropy is not None: + gibbs_correction = enthalpy_correction - 298 * entropy / 1000 + return gibbs_correction + else: + return "N/A" + + def solvent_output(self) -> str: + """ + Returns the implicit solvent used in the calculation + + Returns + ------- + str + string with the solvent used + """ + solvent = "N/A" + with open(self.filename, "r") as f: + for line in f.readlines(): + if "Solvent " in line: + line_split = line.split() + solvent = line_split[2] + return solvent + + def normal_termination(self) -> bool: + """ + Checks for normal termination of gaussian calculation. + + Returns + ------- + bool + Bool value. True if the calculation finished correctly. + """ + + check = False + with open(self.filename, "r") as f: + lines = f.readlines() + if "Normal termination of Gaussian" in lines[-1]: + check = True + return check + + def frequency_analysis_gaussian(self) -> str: + """ + Checks for the presence of negative frequencies. + Assess if geometry is a minimum or saddle on the PES. + + Returns + ------- + str + string containing the nature of the point on the PES + """ + + status = "N/A" + if self.normal_termination(): + with open(self.filename, "r") as f: + for line in f.readlines(): + if "imaginary frequencies (negative Signs)" in line: + status = "saddle" + else: + status = "minimum" + return status + + def charge_gaussian(self) -> int | None: + """ + Returns the charge used in the calculation + + Returns + ------- + int + string with charge value + """ + + charge = None + with open(self.filename, "r") as f: + for line in f.readlines(): + if "Charge = " in line: + line_split = line.split() + pos = line_split.index("Charge") + 2 + charge = int(line_split[pos]) + return charge + + def multiplicity_gaussian(self) -> int | None: + """ + Returns the multiplicity used in the calculation + + Returns + ------- + int + string with multiplicity value + """ + + multiplicity = None + + with open(self.filename, "r") as f: + for line in f.readlines(): + if "Multiplicity = " in line: + line_split = line.split() + pos = line_split.index("Multiplicity") + 2 + multiplicity = int(line_split[pos]) + return multiplicity + + def error_check_gaussian(self) -> str: + """ + Checks for error messages in Gaussian Calculations + and returns an explanatory message. For a detailed list of recurrent + gaussian error message please refer to: + https://docs.alliancecan.ca/wiki/Gaussian_error_messages + + Returns + ------- + str + string for optimisation ran out of steps + str + string for bad initial geometry + str + string for unindentified error + """ + steps_msg = "steps_exceeded" + geom_msg = "bad_geometry" + generic = "unidentified_error" + + with open(self.filename) as f: + if "Error termination via Lnk1e in /usr/local/Cluster-Apps/gaussian/g09/l9999.exe" in ( + list(f)[-3] + ): + return steps_msg + + elif "Error termination via Lnk1e in /usr/local/Cluster-Apps/gaussian/g09/l1.exe" in ( + list(f)[-3] + ): + return steps_msg + + elif "Error termination via Lnk1e in /usr/local/Cluster-Apps/gaussian/g09/l103.exe" in ( + list(f)[-3] + ): + return geom_msg + elif "Error termination via Lnk1e in /usr/local/Cluster-Apps/gaussian/g09/l502.exe" in ( + list(f)[-3] + ): + return geom_msg + else: + return generic + + def intermediate_output(self) -> Structure: + """ + Reads the output files and stores the resulting parameters + from the calculation in a Structure object. Returns the Structure object + populated with the calculations results. + + Stored parameters: + * Molecular Geometry + * Charge + * Multiplicity + * Solvent + + Returns + ------- + Structure + Strucutre object corresponding to the output geometry + """ + + atmlst: list[Atom] = [] + + with open(self.filename, "r") as f: + check1 = 0 + check2 = 0 + atmnumb = 1 + for line in f.readlines(): + if "Standard orientation:" in line: + check1 = 1 + atmlst = [] + check2 = 0 + atmnumb = 1 + continue + elif check1 == 1: + if "---" in line: + check2 += 1 + continue + elif check2 == 3: + check1 = 0 + continue + elif check2 == 2: + line_split = line.split() + atom = Atom( + atom_list[int(line_split[1])], + [float(line_split[3]), float(line_split[4]), float(line_split[5])], + ) + atmlst.append(atom) + if atom.label == "H": # choosing atom type + atom.type = "light" + else: + atom.type = "heavy" + atom.number = atmnumb + atom.identity = atom.label + str(atom.number) + atmnumb += 1 + continue + else: + continue + + intermediate_out = Structure(atmlst) + intermediate_out.name = str(self.filename)[:-4] + intermediate_out.energy = self.final_energy() + intermediate_out.solvent = self.solvent_output() + intermediate_out.charge = self.charge_gaussian() + intermediate_out.multiplicity = self.multiplicity_gaussian() + intermediate_out.connectivity_by_distance() + return intermediate_out + + +class Loader: + + """ + Class that groups various functions to load external files + or data types with molecular information into Structure objects. + + Supported conversions: + + * sdf file to Structure + * xyz file to Structure + * Isomer to Structure + * RDKIT MOL to Structure + + Parameters + ---------- + source_filename + input file with molecule data + + """ + + def __init__(self, source_filename: str): + self.source_filename = source_filename + + def molecule(self) -> Structure: + """ + Helper function for creating a molecule object from an sdf file + + Returns + ------- + Structure + Structure object + """ + atmlst: list[Atom] = [] + with open(self.source_filename, "r") as f: + atmnumb = 1 + check1 = 1 + for line in f: + if "END" in line: + check1 = 0 + elif "." in line and check1 == 1 and is_number(line.split()[0]): + lineproc = line.split() + lineproc[1] = label_format(lineproc[1]) + atom = Atom( + lineproc[3], [float(lineproc[0]), float(lineproc[1]), float(lineproc[2])] + ) + + atom.connectivity_number = atom_string.index(atom.label) + atmlst.append(atom) + if atom.label == "H": # choosing atom type + atom.type = "light" + else: + atom.type = "heavy" + atom.number = atmnumb + atmnumb += 1 + + molecule = Structure(atmlst) + molecule.name = str(self.source_filename)[:-4] + molecule.charge = 0 + molecule.solvent = "thf" + molecule.Hconnected() + return molecule + + def molecule_xyz( + self, + ) -> Structure: + """ + Helper function that returns a Structure object from an xyz file. + No bonding information is given. + + Returns + ------- + Structure + Structure object + """ + atmlst: list[Atom] = [] + with open(self.source_filename, "r") as f: + checkln = 0 + atmnumb = 1 + for line in f.readlines(): + if checkln == 2: + lineproc = line.split() + atom = Atom( + lineproc[0], [float(lineproc[1]), float(lineproc[2]), float(lineproc[3])] + ) + atmlst.append(atom) + atom.number = atmnumb + if atom.label == "H": # choosing atom type + atom.type = "light" + else: + atom.type = "heavy" + atmnumb += 1 + else: + checkln += 1 + + atmlst = recenter(atmlst) + molecule = Structure(atmlst) + molecule.connectivity_by_distance() + molecule.Hconnected() + molecule.name = str(self.source_filename)[:-4] + molecule.charge = 0 + return molecule + + @staticmethod + def molecule_from_isomer(conf: Conformer, path: Path, tag_name: str) -> "Structure": + """ + Generate a Structure object from the conformer object. + The function creates an xyz object from the conformer and + that is transformed into a Structure object. + + Parameters + ---------- + path + Conformer xyz file path + tag_name + Name assigned to the conformer/isomer object as tag + + Returns + ------- + Structure + Structure object + """ + + # Create a xyz block from the conformer object + atoms: list[str] = [atom.GetSymbol() for atom in list(conf.parent._molecule.GetAtoms())] + try: + label = str(conf.tags[tag_name]) + print(f"tag {label} for {path}") + except KeyError: + label = "tag undefined" + print(f"no tag for {path}") + + xyz_buffer = io.StringIO() + xyz_buffer.write(str(conf.parent.n_atoms) + "\n" + label + "\n") + + for j, position in enumerate(conf.coordinates): + xyz_buffer.write( + atoms[j] + + " " + + str("{0:.5f}".format(position[0])) + + " " + + str("{0:.5f}".format(position[1])) + + " " + + str("{0:.5f}".format(position[2])) + + "\n" + ) + xyz_block = xyz_buffer.getvalue() + xyz_buffer.close() + + # Creating a structure object from the xyz block + f = xyz_block.split("\n") + checkln = 0 + atmnumb = 1 + atmlst: list[Atom] = [] + for line in f: + if checkln == 2: + lineproc = line.split() + atom = Atom( + lineproc[0], [float(lineproc[1]), float(lineproc[2]), float(lineproc[3])] + ) + atmlst.append(atom) + atom.number = atmnumb + if atom.label == "H": # choosing atom type + atom.type = "light" + else: + atom.type = "heavy" + atmnumb += 1 + else: + checkln += 1 + + molecule = Structure(atmlst) + molecule.connectivity_by_distance() + molecule.Hconnected() + + return molecule + + @staticmethod + def molecule_from_rdkit(rdkit_mol: Chem.rdchem.Mol) -> Structure: + """ + Helper function that returns a Structure object + from an RDKIT Mol object. + + Parameters + ---------- + rdkit_mol + | rdkit molecule object + + Returns + ------- + Structure + Structure object + """ + + molH = Chem.AddHs(rdkit_mol) + AllChem.EmbedMolecule(molH, AllChem.ETKDG()) + mol_coordinates = [] + + for i, atom in enumerate(molH.GetAtoms()): + positions = molH.GetConformer().GetAtomPosition(i) + atm = Atom(atom.GetSymbol(), [positions.x, positions.y, positions.z]) + mol_coordinates.append(atm) + + molecule = Structure(mol_coordinates) + + return molecule + + +""" +Auxillary functions +""" + + +def check_identical(bond1: Bond, bond2: Bond) -> bool: + """ + Check if two bonds are identical, by checking the identity + of the two atoms forming the bond. Distance can be different. + + Parameters + --------- + bond1 + first bond of the pair to be checked + bond2 + second bond of the pair to be checked + + Returns + ------- + bool + Boolean, True if both labels are the same. + """ + + return bond1.atom1.label != bond2.atom1.label and bond1.atom2.label != bond2.atom2.label + + +def is_number(s: str) -> bool: + """ + + Check if the string is a number + + Parameters + ---------- + s + string to check + + Returns + ------- + bool + Boolean regarding string + """ + + try: + float(s) + return True + except (TypeError, ValueError): + return False + + +def is_integer(s: str) -> bool: + """ + + Check if a string is an integer + + Parameters + ---------- + bool + string to check + """ + if is_number(s): + a = int(float(s)) + if a - float(s) == 0: + return True + else: + return False + else: + return False + + +def strip_numbers(line: str) -> str: + """ + + Removes all numbers from a line and returns it + + Parameters + ---------- + line + line to process + + Returns + ------- + str + line stripped of numbers + """ + + line_list = list(line) + line_letters: list[str] = [] + for j in line_list: + if not is_number(j): + line_letters.append(j) + i = 0 + line_strip = "" + while i < len(line_letters): + line_strip += line_letters[i] + i += 1 + return line_strip + + +def label_format(label: str) -> str: + """ + Format upper and lower case for a string. Returns formatted string. + + Parameters + ---------- + label + string to format + + Returns + ------- + str + formatted string + """ + s = list(label) + if len(s) == 2: + if s[1].isupper(): + s[1] = s[1].lower() + label_new = "" + for i in s: + label_new += i + return label_new + + +def recenter(atmlst: list[Atom]) -> list[Atom]: + """ + Recenter atomic coordinates of a list of atoms on their center + of mass. Returns the traslated list of Atom objects. + + Parameters + ---------- + atmlst + list of Atom objects to re-center. + + Returns + ------- + list[Atom] + re-centered atom list + """ + + xsum = 0.0 + ysum = 0.0 + zsum = 0.0 + for i in atmlst: + xsum += i.position[0] + ysum += i.position[1] + zsum += i.position[2] + xaver = xsum / len(atmlst) + yaver = ysum / len(atmlst) + zaver = zsum / len(atmlst) + for j in atmlst: + j.position[0] -= xaver + j.position[1] -= yaver + j.position[2] -= zaver + return atmlst diff --git a/maize/steps/mai/molecule/crest.py b/maize/steps/mai/molecule/crest.py new file mode 100644 index 0000000..c2501d0 --- /dev/null +++ b/maize/steps/mai/molecule/crest.py @@ -0,0 +1,364 @@ +from pathlib import Path +from typing import Any +from subprocess import CompletedProcess +from rdkit import Chem +import json + +import numpy as np +import logging +import pytest + +from maize.utilities.testing import TestRig + +from maize.core.node import Node +from maize.core.interface import Input, Output, Parameter, Flag + +from maize.utilities.chem import Isomer, IsomerCollection, Conformer +from maize.utilities.execution import JobResourceConfig + + +log = logging.getLogger("run") + + +def create_constraints_crest(isomer: Isomer, path: Path) -> str: + """ + Create constraint file for CREST calculations starting from the isomer + object and the constrained tag associated. Need to specify the constrained + and unconstrained files, as well as a reference geometry. For reference see: + https://crest-lab.github.io/crest-docs/page/examples/example_4.html + + """ + constr_indexes = json.loads(isomer.tags["constraints"]) + + constraint_file = "{}/{}_crest_constraints.inp".format(path, isomer.name) + unconstrained_indexes = [ + i for i in list(range(1, isomer.n_atoms + 1)) if i not in constr_indexes + ] + + ## return list of uncostrained indexes in the format accepted by CREST + ranges = [] + start = end = unconstrained_indexes[0] + + for num in unconstrained_indexes[1:]: + if num == end + 1: + end = num + else: + if start == end: + ranges.append(str(start)) + else: + ranges.append(f"{start}-{end}") + start = end = num + + # Append the last range after the loop ends + if start == end: + ranges.append(str(start)) + else: + ranges.append(f"{start}-{end}") + + uncostrained_string = ", ".join(ranges) + + with open(constraint_file, "w") as f: + f.write("{}\n".format("$constrain")) + f.write("{}\n".format(" atoms: " + str(constr_indexes).replace("[", "").replace("]", ""))) + f.write("{}\n".format(" force constant: 0.5 ")) + f.write("{}\n".format(" reference=input.sdf")) + f.write("{}\n".format("$metadyn:")) + f.write("{}\n".format(" atoms: " + uncostrained_string)) + f.write("{}\n".format("$end")) + + return constraint_file + + +def update_conformers_from_xyz(iso: Isomer, xyz: Path | None = None) -> Isomer: + """ + Update molecule conformers from an Crest XYZ output file. + + Parameters + ---------- + iso + isomer object + xyz + The xyz file to initialize the molecule with + + Returns + ------- + Isomer + updated isomer objects + + Raises + ------ + ChemistryException + If there was an error parsing the xyz + + """ + + atom_string: list[str] = [ + "H", + "B", + "C", + "N", + "O", + "F", + "Si", + "P", + "S", + "Cl", + "Br", + "I", + "Ni", + "Ir", + ] + + iso.clear_conformers() + if xyz: + with open(xyz, "r") as f: + crest_energies_dict = {} + read_coords = False + read_energy = False + conformer_count = 0 + conformer_energy = np.nan + number_atoms = 0 + xyz_str_single = "" + atom_id = 1 + for line in f.readlines(): + line_lst = line.split() + if read_coords and line_lst[0] in atom_string: + xyz_str_single += line + atom_id += 1 + elif read_energy: + conformer_energy = float(line_lst[0]) + xyz_str_single += line + read_coords = True + read_energy = False + elif len(line_lst) == 1 and not read_energy: + if number_atoms != 0: + try: + conf = Conformer.from_rdmol( + Chem.rdmolfiles.MolFromXYZBlock(xyz_str_single), + parent=iso, + renumber=False, + sanitize=False, + ) + iso.add_conformer(conf) + crest_energies_dict[conformer_count] = conformer_energy + conformer_count += 1 + except ValueError as err: + log.warning("Unable to parse conformer, error: %s", err) + continue + number_atoms = int(line_lst[0]) + log.info(f"this is num atoms: {number_atoms}") + atom_id = 1 + read_coords = False + read_energy = True + xyz_str_single = line + if number_atoms != 0: + try: + conf = Conformer.from_rdmol( + Chem.rdmolfiles.MolFromXYZBlock(xyz_str_single), + parent=iso, + renumber=False, + sanitize=False, + ) + iso.add_conformer(conf) + crest_energies_dict[conformer_count] = conformer_energy + conformer_count += 1 + except ValueError as err: + log.warning("Unable to parse conformer, error: %s", err) + iso.set_tag("crest_energies", json.dumps(crest_energies_dict)) + log.info(f"found {str(conformer_count)} conformers for {xyz}") + return iso + else: + raise FileNotFoundError("Could not find the CREST conformers file") + + +class Crest(Node): + """ + Runs Crest conformational sampling semiempirical method on Isomer class. + + References + ---------- + API documentation: https://xtb-docs.readthedocs.io/en/latest/contents.html + Key citation reference for the XTB methods and current implementation: + {C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, + S. Spicher, S. Grimme WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493} + + """ + + required_callables = ["crest"] + + inp: Input[list[IsomerCollection]] = Input() + """Molecule input""" + + out: Output[list[IsomerCollection]] = Output() + """Molecule output""" + + method: Parameter[str] = Parameter(default="--mquick") + """Accuracy/speed of the simulation""" + + batch: Flag = Flag(default=True) + """Flag to submit to SLURM queueing system""" + + n_jobs: Parameter[int] = Parameter(default=100) + """Number of parallel processes to use""" + + n_threads_job: Parameter[int] = Parameter(default=1) + """Number of parallel processes to use""" + + charge: Parameter[int] = Parameter(default=0) + """Charge of the molecule""" + + multiplicity: Parameter[int] = Parameter(default=1) + """Multiplicity of the molecule""" + + solvent: Parameter[str] = Parameter(default="acetonitrile") + """Solvent for the gbsa implicit solvation model""" + + def _parse_crest_outputs( + self, + mols: list[IsomerCollection], + mol_outputs: list[list[Path]], + results: list[CompletedProcess[bytes]], + ) -> None: + """ + Parses crest output + + Parameters + ---------- + mols + List of IsomerCollection objects corresponding to the molecules in + the calculation + mol_outputs + list containing list of paths for individual calculation output files + results + Results of the jobs + """ + + moldict = {iso.get_tag("crest_idx"): iso for mol in mols for iso in mol.molecules} + count = 0 + for i, mol_folder in enumerate(mol_outputs): + for j, iso_dirname in enumerate(mol_folder): + isomer = moldict[f"{i}_{j}"] + iso_output = iso_dirname / "crest_conformers.xyz" + iso_stdout = results[count].stdout.decode() + + with open(iso_dirname / "crest_out.txt", "w") as out: + out.write(iso_stdout) + + if not iso_output.exists(): + self.logger.warning("Crest failed for '%s'", isomer) + continue + + isomer = update_conformers_from_xyz(isomer, iso_output) + + # loop through the standard output and search for normal crest termination. + # Set isomer tag with relative exit code. + isomer.set_tag("crest_exit_code", 1) + pattern = "CREST terminated normally." + for line in iso_stdout.split("\n"): + if pattern in line: + isomer.set_tag("crest_exit_code", 0) + + try: + energy_best = isomer.get_tag("crest_energies") + except KeyError: + energy_best = f"error in loading the energy for {iso_output}" + self.logger.info(energy_best) + count += 1 + + def run(self) -> None: + mols = self.inp.receive() + commands: list[str] = [] + iso_paths: list[Path] = [] + mol_outputs: list[list[Path]] = [] + + for i, mol in enumerate(mols): + mol_path = Path(f"mol-{i}").absolute() + mol_path.mkdir() + isomer_outputs: list[Path] = [] + self.logger.info("Crest optimisation for molecule %s: '%s'", i, mol) + + for j, isomer in enumerate(mol.molecules): + self.logger.info("Crest optimisation for isomer %s: '%s'", j, isomer) + isomer.set_tag("crest_idx", f"{i}_{j}") + + isomer_charge = self.charge.value + isomer_mult = self.multiplicity.value + + iso_path = mol_path / f"isomer-{j}" + iso_path.mkdir() + iso_paths.append(iso_path) + input_flname = "input.sdf" + + # check for constraints to apply to the calculations + if isomer.has_tag("constraints"): + constraints = "--cinp " + create_constraints_crest(isomer, iso_path) + self.logger.info(f"found constraint {constraints} for isomer {j}") + else: + constraints = "" + self.logger.info(f"no constraint for isomer {j}") + output_dirname = iso_path + + # writes sdf input file for the crest calculation + try: + isomer.to_sdf(path=iso_path / input_flname) + except ValueError as err: + self.logger.info("Skipping '%s' due to SDF conversion error:\n %s", isomer, err) + + # writes keywords for specific commands for the + # calculation related to the compound properties + keywords = ( + f"{self.method.value} --T {self.n_threads_job.value} " + f"-c {str(int(isomer_charge))} -u {str(int(isomer_mult - 1))} " + f"--gbsa {self.solvent.value}" + ) + if isomer.has_tag("constraints"): + keywords += f" --noreftopo {constraints}" + command = f"{self.runnable['crest']} {input_flname} {keywords}" + commands.append(command) + self.logger.info(command) + isomer_outputs.append(output_dirname) + + mol_outputs.append(isomer_outputs) + self.logger.info(f"isomer outputs from crest: {isomer_outputs}") + + # Run all commands at once + results = self.run_multi( + commands, + working_dirs=iso_paths, + verbose=True, + raise_on_failure=False, + batch_options=JobResourceConfig( + cores_per_process=self.n_threads_job.value, + custom_attributes={"mem": "2G"}, + exclusive_use=False, + walltime="02:00:00", + ), + n_jobs=self.n_jobs.value, + ) + + # Convert each pose to SDF, update isomer conformation + self._parse_crest_outputs(mols, mol_outputs, results) + self.out.send(mols) + + +class TestSuiteCrest: + @pytest.mark.needs_node("crest") + def test_Crest( + self, + temp_working_dir: Any, + test_config: Any, + ) -> None: + rig = TestRig(Crest, config=test_config) + inputs = [IsomerCollection.from_smiles(smi) for smi in ["OC(C)C", "CN(C)CO"]] + for inp in inputs: + inp.embed() + + res = rig.setup_run(inputs={"inp": [inputs]}) + mols = res["out"].get() + + assert mols is not None + assert len(mols) == 2 + for mol in mols: + assert len((mol.molecules[0].conformers)) >= 1 + assert mol.molecules[0].tags["crest_idx"] + assert mol.molecules[0].tags["crest_energies"] diff --git a/maize/steps/mai/molecule/data/1UYD_apo.mae b/maize/steps/mai/molecule/data/1UYD_apo.mae new file mode 100644 index 0000000..79d9f5a --- /dev/null +++ b/maize/steps/mai/molecule/data/1UYD_apo.mae @@ -0,0 +1,6694 @@ +{ + s_m_m2io_version + ::: + 2.0.0 +} + +f_m_ct { + s_m_title + s_pdb_PDB_TITLE + s_pdb_PDB_format_version + s_m_source_file + i_m_source_file_index + i_m_ct_format + ::: + "" + "1UYD_apo - preprocessed" + 3.0 + maize/steps/mai/molecule/data/1UYD_apo.pdb + 1 + 2 + m_atom[3301] { + # First column is atom index # + i_m_mmod_type + r_m_x_coord + r_m_y_coord + r_m_z_coord + i_m_residue_number + s_m_mmod_res + s_m_chain_name + i_m_color + s_m_pdb_residue_name + s_m_pdb_atom_name + i_m_atomic_number + r_m_pdb_occupancy + r_m_pdb_tfactor + i_pdb_PDB_serial + ::: + 1 26 6.484000 28.442000 39.441000 16 E A 2 "GLU " "N " 7 1 52.44 1 + 2 3 7.718000 28.546000 38.611000 16 E A 2 "GLU " "CA " 6 1 52.69 2 + 3 2 7.625000 27.706000 37.277000 16 E A 2 "GLU " "C " 6 1 50.43 3 + 4 15 7.333000 26.478000 37.304000 16 E A 2 "GLU " "O " 8 1 51.22 4 + 5 3 8.951000 28.140000 39.474000 16 E A 2 "GLU " "CB " 6 1 54.13 5 + 6 3 9.355000 26.647000 39.367000 16 E A 2 "GLU " "CG " 6 1 59.64 6 + 7 2 10.138000 26.088000 40.562000 16 E A 2 "GLU " "CD " 6 1 67.81 7 + 8 15 11.022000 26.816000 41.117000 16 E A 2 "GLU " "OE1 " 8 1 70.47 8 + 9 16 9.875000 24.900000 40.943000 16 E A 2 "GLU " "OE2 " 8 1 70.36 9 + 10 43 6.594000 28.995000 40.279000 16 E A 2 "GLU " "NH1 " 1 1 <> 10 + 11 43 5.693000 28.784000 38.914000 16 E A 2 "GLU " "NH2 " 1 1 <> 11 + 12 41 7.841000 29.593000 38.333000 16 E A 2 "GLU " "CH " 1 1 <> 12 + 13 41 8.758000 28.388000 40.518000 16 E A 2 "GLU " "CH13" 1 1 <> 13 + 14 41 9.802000 28.764000 39.203000 16 E A 2 "GLU " "CH22" 1 1 <> 14 + 15 41 9.932000 26.495000 38.455000 16 E A 2 "GLU " "CH13" 1 1 <> 15 + 16 41 8.462000 26.043000 39.207000 16 E A 2 "GLU " "CH22" 1 1 <> 16 + 17 42 10.430000 24.674000 41.693000 16 E A 2 "GLU " "OH2 " 1 1 <> 17 + 18 25 7.856000 28.355000 36.137000 17 V A 2 "VAL " "N " 7 1 46.65 18 + 19 3 8.110000 27.634000 34.889000 17 V A 2 "VAL " "CA " 6 1 43.37 19 + 20 2 9.523000 27.050000 34.954000 17 V A 2 "VAL " "C " 6 1 41.55 20 + 21 15 10.499000 27.794000 35.209000 17 V A 2 "VAL " "O " 8 1 41.48 21 + 22 3 7.967000 28.556000 33.636000 17 V A 2 "VAL " "CB " 6 1 44.16 22 + 23 3 8.234000 27.763000 32.310000 17 V A 2 "VAL " "CG1 " 6 1 41.94 23 + 24 3 6.598000 29.245000 33.609000 17 V A 2 "VAL " "CG2 " 6 1 42.58 24 + 25 43 7.858000 29.365000 36.122000 17 V A 2 "VAL " "NH " 1 1 <> 25 + 26 41 7.395000 26.815000 34.805000 17 V A 2 "VAL " "CH " 1 1 <> 26 + 27 41 8.726000 29.335000 33.712000 17 V A 2 "VAL " "CH " 1 1 <> 27 + 28 41 8.127000 28.433000 31.457000 17 V A 2 "VAL " "CH11" 1 1 <> 28 + 29 41 9.245000 27.356000 32.327000 17 V A 2 "VAL " "CH12" 1 1 <> 29 + 30 41 7.516000 26.947000 32.223000 17 V A 2 "VAL " "CH13" 1 1 <> 30 + 31 41 6.528000 29.880000 32.726000 17 V A 2 "VAL " "CH21" 1 1 <> 31 + 32 41 5.812000 28.491000 33.577000 17 V A 2 "VAL " "CH22" 1 1 <> 32 + 33 41 6.480000 29.855000 34.505000 17 V A 2 "VAL " "CH23" 1 1 <> 33 + 34 25 9.626000 25.731000 34.766000 18 E A 2 "GLU " "N " 7 1 38.22 34 + 35 3 10.912000 25.034000 34.705000 18 E A 2 "GLU " "CA " 6 1 36.66 35 + 36 2 11.363000 24.695000 33.258000 18 E A 2 "GLU " "C " 6 1 35.43 36 + 37 15 10.557000 24.225000 32.446000 18 E A 2 "GLU " "O " 8 1 34.5 37 + 38 3 10.872000 23.762000 35.555000 18 E A 2 "GLU " "CB " 6 1 36.81 38 + 39 3 10.774000 24.017000 37.048000 18 E A 2 "GLU " "CG " 6 1 36.88 39 + 40 2 10.898000 22.734000 37.852000 18 E A 2 "GLU " "CD " 6 1 38.72 40 + 41 15 10.107000 21.795000 37.647000 18 E A 2 "GLU " "OE1 " 8 1 39.8 41 + 42 16 11.790000 22.660000 38.708000 18 E A 2 "GLU " "OE2 " 8 1 41.81 42 + 43 43 8.793000 25.170000 34.659000 18 E A 2 "GLU " "NH " 1 1 <> 43 + 44 41 11.664000 25.694000 35.137000 18 E A 2 "GLU " "CH " 1 1 <> 44 + 45 41 11.758000 23.161000 35.348000 18 E A 2 "GLU " "CH13" 1 1 <> 45 + 46 41 10.033000 23.142000 35.238000 18 E A 2 "GLU " "CH22" 1 1 <> 46 + 47 41 9.820000 24.495000 37.272000 18 E A 2 "GLU " "CH13" 1 1 <> 47 + 48 41 11.558000 24.711000 37.350000 18 E A 2 "GLU " "CH22" 1 1 <> 48 + 49 42 11.753000 21.802000 39.136000 18 E A 2 "GLU " "OH2 " 1 1 <> 49 + 50 25 12.647000 24.938000 32.948000 19 T A 2 "THR " "N " 7 1 34.36 50 + 51 3 13.198000 24.700000 31.604000 19 T A 2 "THR " "CA " 6 1 32.13 51 + 52 2 14.224000 23.534000 31.576000 19 T A 2 "THR " "C " 6 1 31.87 52 + 53 15 15.151000 23.461000 32.428000 19 T A 2 "THR " "O " 8 1 31.61 53 + 54 3 13.805000 26.017000 31.037000 19 T A 2 "THR " "CB " 6 1 33.16 54 + 55 16 12.810000 27.053000 31.025000 19 T A 2 "THR " "OG1 " 8 1 31.93 55 + 56 3 14.195000 25.854000 29.544000 19 T A 2 "THR " "CG2 " 6 1 31.03 56 + 57 43 13.277000 25.299000 33.651000 19 T A 2 "THR " "NH " 1 1 <> 57 + 58 41 12.367000 24.419000 30.956000 19 T A 2 "THR " "CH " 1 1 <> 58 + 59 41 14.669000 26.324000 31.626000 19 T A 2 "THR " "CH " 1 1 <> 59 + 60 42 13.193000 27.861000 30.674000 19 T A 2 "THR " "OH1 " 1 1 <> 60 + 61 41 14.616000 26.789000 29.174000 19 T A 2 "THR " "CH21" 1 1 <> 61 + 62 41 14.934000 25.059000 29.446000 19 T A 2 "THR " "CH22" 1 1 <> 62 + 63 41 13.309000 25.600000 28.962000 19 T A 2 "THR " "CH23" 1 1 <> 63 + 64 25 14.035000 22.614000 30.627000 20 F A 2 "PHE " "N " 7 1 29.7 64 + 65 3 14.869000 21.419000 30.513000 20 F A 2 "PHE " "CA " 6 1 28.8 65 + 66 2 15.537000 21.338000 29.135000 20 F A 2 "PHE " "C " 6 1 29.26 66 + 67 15 14.967000 21.825000 28.124000 20 F A 2 "PHE " "O " 8 1 27.33 67 + 68 3 14.001000 20.177000 30.739000 20 F A 2 "PHE " "CB " 6 1 27.51 68 + 69 2 13.246000 20.210000 32.039000 20 F A 2 "PHE " "CG " 6 1 28.58 69 + 70 2 12.014000 20.881000 32.130000 20 F A 2 "PHE " "CD1 " 6 1 26.8 70 + 71 2 13.795000 19.633000 33.203000 20 F A 2 "PHE " "CD2 " 6 1 23.76 71 + 72 2 11.310000 20.926000 33.338000 20 F A 2 "PHE " "CE1 " 6 1 26.39 72 + 73 2 13.110000 19.690000 34.389000 20 F A 2 "PHE " "CE2 " 6 1 25.72 73 + 74 2 11.875000 20.326000 34.474000 20 F A 2 "PHE " "CZ " 6 1 24.22 74 + 75 43 13.292000 22.730000 29.952000 20 F A 2 "PHE " "NH " 1 1 <> 75 + 76 41 15.643000 21.454000 31.280000 20 F A 2 "PHE " "CH " 1 1 <> 76 + 77 41 14.628000 19.286000 30.707000 20 F A 2 "PHE " "CH13" 1 1 <> 77 + 78 41 13.296000 20.073000 29.914000 20 F A 2 "PHE " "CH22" 1 1 <> 78 + 79 41 11.600000 21.370000 31.261000 20 F A 2 "PHE " "CH1 " 1 1 <> 79 + 80 41 14.757000 19.145000 33.161000 20 F A 2 "PHE " "CH2 " 1 1 <> 80 + 81 41 10.349000 21.416000 33.385000 20 F A 2 "PHE " "CH1 " 1 1 <> 81 + 82 41 13.528000 19.237000 35.276000 20 F A 2 "PHE " "CH2 " 1 1 <> 82 + 83 41 11.351000 20.357000 35.418000 20 F A 2 "PHE " "CH " 1 1 <> 83 + 84 25 16.701000 20.682000 29.084000 21 A A 2 "ALA " "N " 7 1 29.14 84 + 85 3 17.311000 20.357000 27.789000 21 A A 2 "ALA " "CA " 6 1 30.67 85 + 86 2 16.767000 19.004000 27.281000 21 A A 2 "ALA " "C " 6 1 31.59 86 + 87 15 16.676000 18.084000 28.053000 21 A A 2 "ALA " "O " 8 1 31.93 87 + 88 3 18.861000 20.376000 27.872000 21 A A 2 "ALA " "CB " 6 1 28.44 88 + 89 43 17.164000 20.408000 29.939000 21 A A 2 "ALA " "NH " 1 1 <> 89 + 90 41 17.007000 21.125000 27.077000 21 A A 2 "ALA " "CH " 1 1 <> 90 + 91 41 19.281000 20.131000 26.896000 21 A A 2 "ALA " "CH1 " 1 1 <> 91 + 92 41 19.197000 21.368000 28.173000 21 A A 2 "ALA " "CH2 " 1 1 <> 92 + 93 41 19.195000 19.642000 28.605000 21 A A 2 "ALA " "CH3 " 1 1 <> 93 + 94 25 16.343000 18.897000 26.012000 22 F A 2 "PHE " "N " 7 1 33.06 94 + 95 3 16.075000 17.574000 25.463000 22 F A 2 "PHE " "CA " 6 1 34.1 95 + 96 2 17.406000 16.832000 25.453000 22 F A 2 "PHE " "C " 6 1 34.96 96 + 97 15 18.451000 17.448000 25.290000 22 F A 2 "PHE " "O " 8 1 34.99 97 + 98 3 15.593000 17.618000 24.019000 22 F A 2 "PHE " "CB " 6 1 34.05 98 + 99 2 14.181000 18.110000 23.837000 22 F A 2 "PHE " "CG " 6 1 33.56 99 + 100 2 13.087000 17.262000 24.033000 22 F A 2 "PHE " "CD1 " 6 1 29.44 100 + 101 2 13.952000 19.415000 23.417000 22 F A 2 "PHE " "CD2 " 6 1 30.39 101 + 102 2 11.774000 17.738000 23.825000 22 F A 2 "PHE " "CE1 " 6 1 31.5 102 + 103 2 12.650000 19.869000 23.193000 22 F A 2 "PHE " "CE2 " 6 1 33.07 103 + 104 2 11.559000 19.020000 23.406000 22 F A 2 "PHE " "CZ " 6 1 29.49 104 + 105 43 16.214000 19.727000 25.451000 22 F A 2 "PHE " "NH " 1 1 <> 105 + 106 41 15.353000 17.046000 26.086000 22 F A 2 "PHE " "CH " 1 1 <> 106 + 107 41 15.689000 16.627000 23.576000 22 F A 2 "PHE " "CH13" 1 1 <> 107 + 108 41 16.270000 18.239000 23.432000 22 F A 2 "PHE " "CH22" 1 1 <> 108 + 109 41 13.245000 16.240000 24.344000 22 F A 2 "PHE " "CH1 " 1 1 <> 109 + 110 41 14.784000 20.086000 23.262000 22 F A 2 "PHE " "CH2 " 1 1 <> 110 + 111 41 10.930000 17.087000 23.997000 22 F A 2 "PHE " "CH1 " 1 1 <> 111 + 112 41 12.482000 20.880000 22.854000 22 F A 2 "PHE " "CH2 " 1 1 <> 112 + 113 41 10.552000 19.372000 23.241000 22 F A 2 "PHE " "CH " 1 1 <> 113 + 114 25 17.367000 15.515000 25.627000 23 Q A 2 "GLN " "N " 7 1 36.08 114 + 115 3 18.514000 14.672000 25.271000 23 Q A 2 "GLN " "CA " 6 1 37.11 115 + 116 2 18.997000 15.044000 23.863000 23 Q A 2 "GLN " "C " 6 1 36.71 116 + 117 15 18.176000 15.397000 23.014000 23 Q A 2 "GLN " "O " 8 1 36.28 117 + 118 3 18.096000 13.217000 25.250000 23 Q A 2 "GLN " "CB " 6 1 36.76 118 + 119 3 17.841000 12.642000 26.603000 23 Q A 2 "GLN " "CG " 6 1 41.34 119 + 120 2 17.284000 11.258000 26.494000 23 Q A 2 "GLN " "CD " 6 1 47.39 120 + 121 15 16.065000 11.089000 26.331000 23 Q A 2 "GLN " "OE1 " 8 1 50.2 121 + 122 25 18.164000 10.249000 26.547000 23 Q A 2 "GLN " "NE2 " 7 1 48.78 122 + 123 43 16.539000 15.080000 26.009000 23 Q A 2 "GLN " "NH " 1 1 <> 123 + 124 41 19.320000 14.817000 25.991000 23 Q A 2 "GLN " "CH " 1 1 <> 124 + 125 41 18.862000 12.628000 24.745000 23 Q A 2 "GLN " "CH13" 1 1 <> 125 + 126 41 17.202000 13.106000 24.636000 23 Q A 2 "GLN " "CH22" 1 1 <> 126 + 127 41 17.135000 13.276000 27.140000 23 Q A 2 "GLN " "CH13" 1 1 <> 127 + 128 41 18.773000 12.615000 27.167000 23 Q A 2 "GLN " "CH22" 1 1 <> 128 + 129 43 17.842000 9.294000 26.478000 23 Q A 2 "GLN " "NH21" 1 1 <> 129 + 130 43 19.149000 10.443000 26.656000 23 Q A 2 "GLN " "NH22" 1 1 <> 130 + 131 25 20.305000 14.960000 23.608000 24 A A 2 "ALA " "N " 7 1 36.31 131 + 132 3 20.855000 15.317000 22.299000 24 A A 2 "ALA " "CA " 6 1 36.44 132 + 133 2 20.163000 14.642000 21.113000 24 A A 2 "ALA " "C " 6 1 35.88 133 + 134 15 19.940000 15.270000 20.072000 24 A A 2 "ALA " "O " 8 1 36.86 134 + 135 3 22.372000 15.039000 22.257000 24 A A 2 "ALA " "CB " 6 1 37.28 135 + 136 43 20.940000 14.644000 24.327000 24 A A 2 "ALA " "NH " 1 1 <> 136 + 137 41 20.723000 16.392000 22.178000 24 A A 2 "ALA " "CH " 1 1 <> 137 + 138 41 22.765000 15.310000 21.277000 24 A A 2 "ALA " "CH1 " 1 1 <> 138 + 139 41 22.872000 15.630000 23.024000 24 A A 2 "ALA " "CH2 " 1 1 <> 139 + 140 41 22.553000 13.980000 22.440000 24 A A 2 "ALA " "CH3 " 1 1 <> 140 + 141 25 19.857000 13.361000 21.272000 25 E A 2 "GLU " "N " 7 1 36.14 141 + 142 3 19.286000 12.504000 20.219000 25 E A 2 "GLU " "CA " 6 1 35.98 142 + 143 2 17.876000 12.943000 19.863000 25 E A 2 "GLU " "C " 6 1 35.35 143 + 144 15 17.500000 12.958000 18.695000 25 E A 2 "GLU " "O " 8 1 35.68 144 + 145 3 19.262000 11.053000 20.713000 25 E A 2 "GLU " "CB " 6 1 36.94 145 + 146 3 20.650000 10.425000 20.910000 25 E A 2 "GLU " "CG " 6 1 40.62 146 + 147 2 21.336000 10.817000 22.221000 25 E A 2 "GLU " "CD " 6 1 44.99 147 + 148 15 22.506000 10.395000 22.432000 25 E A 2 "GLU " "OE1 " 8 1 46.87 148 + 149 16 20.724000 11.554000 23.044000 25 E A 2 "GLU " "OE2 " 8 1 45.89 149 + 150 43 20.013000 12.911000 22.163000 25 E A 2 "GLU " "NH " 1 1 <> 150 + 151 41 19.913000 12.567000 19.330000 25 E A 2 "GLU " "CH " 1 1 <> 151 + 152 41 18.686000 10.444000 20.016000 25 E A 2 "GLU " "CH13" 1 1 <> 152 + 153 41 18.705000 10.999000 21.649000 25 E A 2 "GLU " "CH22" 1 1 <> 153 + 154 41 21.291000 10.696000 20.071000 25 E A 2 "GLU " "CH13" 1 1 <> 154 + 155 41 20.566000 9.340000 20.857000 25 E A 2 "GLU " "CH22" 1 1 <> 155 + 156 42 21.281000 11.710000 23.810000 25 E A 2 "GLU " "OH2 " 1 1 <> 156 + 157 25 17.097000 13.304000 20.882000 26 I A 2 "ILE " "N " 7 1 34.6 157 + 158 3 15.763000 13.914000 20.708000 26 I A 2 "ILE " "CA " 6 1 34.78 158 + 159 2 15.789000 15.276000 20.033000 26 I A 2 "ILE " "C " 6 1 33.6 159 + 160 15 15.024000 15.514000 19.123000 26 I A 2 "ILE " "O " 8 1 33.95 160 + 161 3 14.980000 14.017000 22.061000 26 I A 2 "ILE " "CB " 6 1 34.33 161 + 162 3 14.985000 12.652000 22.774000 26 I A 2 "ILE " "CG1 " 6 1 35.81 162 + 163 3 13.540000 14.531000 21.797000 26 I A 2 "ILE " "CG2 " 6 1 33.73 163 + 164 3 14.059000 11.678000 22.175000 26 I A 2 "ILE " "CD1 " 6 1 36.2 164 + 165 43 17.411000 13.164000 21.832000 26 I A 2 "ILE " "NH " 1 1 <> 165 + 166 41 15.192000 13.249000 20.060000 26 I A 2 "ILE " "CH " 1 1 <> 166 + 167 41 15.490000 14.739000 22.699000 26 I A 2 "ILE " "CH " 1 1 <> 167 + 168 41 14.733000 12.792000 23.825000 26 I A 2 "ILE " "CH13" 1 1 <> 168 + 169 41 15.995000 12.243000 22.766000 26 I A 2 "ILE " "CH12" 1 1 <> 169 + 170 41 13.000000 14.601000 22.741000 26 I A 2 "ILE " "CH21" 1 1 <> 170 + 171 41 13.585000 15.515000 21.331000 26 I A 2 "ILE " "CH22" 1 1 <> 171 + 172 41 13.022000 13.838000 21.133000 26 I A 2 "ILE " "CH23" 1 1 <> 172 + 173 41 14.113000 10.739000 22.725000 26 I A 2 "ILE " "CH11" 1 1 <> 173 + 174 41 13.042000 12.067000 22.220000 26 I A 2 "ILE " "CH12" 1 1 <> 174 + 175 41 14.335000 11.505000 21.135000 26 I A 2 "ILE " "CH13" 1 1 <> 175 + 176 25 16.655000 16.159000 20.505000 27 A A 2 "ALA " "N " 7 1 32.93 176 + 177 3 16.913000 17.410000 19.844000 27 A A 2 "ALA " "CA " 6 1 33.28 177 + 178 2 17.270000 17.137000 18.366000 27 A A 2 "ALA " "C " 6 1 33.67 178 + 179 15 16.870000 17.872000 17.453000 27 A A 2 "ALA " "O " 8 1 32.53 179 + 180 3 18.043000 18.164000 20.565000 27 A A 2 "ALA " "CB " 6 1 33.14 180 + 181 43 17.161000 15.964000 21.357000 27 A A 2 "ALA " "NH " 1 1 <> 181 + 182 41 16.009000 18.018000 19.879000 27 A A 2 "ALA " "CH " 1 1 <> 182 + 183 41 18.231000 19.110000 20.057000 27 A A 2 "ALA " "CH1 " 1 1 <> 183 + 184 41 17.750000 18.358000 21.597000 27 A A 2 "ALA " "CH2 " 1 1 <> 184 + 185 41 18.950000 17.559000 20.553000 27 A A 2 "ALA " "CH3 " 1 1 <> 185 + 186 25 18.013000 16.069000 18.125000 28 Q A 2 "GLN " "N " 7 1 34.48 186 + 187 3 18.519000 15.858000 16.772000 28 Q A 2 "GLN " "CA " 6 1 36.17 187 + 188 2 17.408000 15.393000 15.801000 28 Q A 2 "GLN " "C " 6 1 35.29 188 + 189 15 17.267000 15.961000 14.697000 28 Q A 2 "GLN " "O " 8 1 36.01 189 + 190 3 19.733000 14.933000 16.797000 28 Q A 2 "GLN " "CB " 6 1 37.01 190 + 191 3 20.247000 14.578000 15.405000 28 Q A 2 "GLN " "CG " 6 1 43.74 191 + 192 2 21.365000 13.541000 15.433000 28 Q A 2 "GLN " "CD " 6 1 50.85 192 + 193 15 21.519000 12.799000 16.414000 28 Q A 2 "GLN " "OE1 " 8 1 52.59 193 + 194 25 22.157000 13.501000 14.352000 28 Q A 2 "GLN " "NE2 " 7 1 54.02 194 + 195 43 18.220000 15.419000 18.870000 28 Q A 2 "GLN " "NH " 1 1 <> 195 + 196 41 18.868000 16.826000 16.412000 28 Q A 2 "GLN " "CH " 1 1 <> 196 + 197 41 19.480000 14.019000 17.334000 28 Q A 2 "GLN " "CH13" 1 1 <> 197 + 198 41 20.533000 15.402000 17.370000 28 Q A 2 "GLN " "CH22" 1 1 <> 198 + 199 41 20.603000 15.481000 14.909000 28 Q A 2 "GLN " "CH13" 1 1 <> 199 + 200 41 19.422000 14.205000 14.799000 28 Q A 2 "GLN " "CH22" 1 1 <> 200 + 201 43 22.917000 12.837000 14.307000 28 Q A 2 "GLN " "NH21" 1 1 <> 201 + 202 43 21.994000 14.135000 13.583000 28 Q A 2 "GLN " "NH22" 1 1 <> 202 + 203 25 16.622000 14.400000 16.235000 29 L A 2 "LEU " "N " 7 1 33.31 203 + 204 3 15.342000 14.058000 15.634000 29 L A 2 "LEU " "CA " 6 1 33.15 204 + 205 2 14.416000 15.279000 15.307000 29 L A 2 "LEU " "C " 6 1 32.99 205 + 206 15 13.897000 15.404000 14.196000 29 L A 2 "LEU " "O " 8 1 32.28 206 + 207 3 14.557000 13.091000 16.544000 29 L A 2 "LEU " "CB " 6 1 33.28 207 + 208 3 13.184000 12.652000 15.980000 29 L A 2 "LEU " "CG " 6 1 33.26 208 + 209 3 13.354000 11.630000 14.868000 29 L A 2 "LEU " "CD1 " 6 1 29.77 209 + 210 3 12.272000 12.120000 17.034000 29 L A 2 "LEU " "CD2 " 6 1 34.18 210 + 211 43 16.908000 13.838000 17.024000 29 L A 2 "LEU " "NH " 1 1 <> 211 + 212 41 15.545000 13.538000 14.698000 29 L A 2 "LEU " "CH " 1 1 <> 212 + 213 41 14.415000 13.551000 17.522000 29 L A 2 "LEU " "CH13" 1 1 <> 213 + 214 41 15.165000 12.208000 16.742000 29 L A 2 "LEU " "CH22" 1 1 <> 214 + 215 41 12.709000 13.533000 15.548000 29 L A 2 "LEU " "CH " 1 1 <> 215 + 216 41 12.375000 11.338000 14.489000 29 L A 2 "LEU " "CH11" 1 1 <> 216 + 217 41 13.941000 12.066000 14.059000 29 L A 2 "LEU " "CH12" 1 1 <> 217 + 218 41 13.869000 10.752000 15.257000 29 L A 2 "LEU " "CH13" 1 1 <> 218 + 219 41 11.324000 11.828000 16.582000 29 L A 2 "LEU " "CH21" 1 1 <> 219 + 220 41 12.731000 11.252000 17.508000 29 L A 2 "LEU " "CH22" 1 1 <> 220 + 221 41 12.094000 12.891000 17.784000 29 L A 2 "LEU " "CH23" 1 1 <> 221 + 222 25 14.169000 16.132000 16.294000 30 M A 2 "MET " "N " 7 1 32.21 222 + 223 3 13.326000 17.310000 16.086000 30 M A 2 "MET " "CA " 6 1 31.48 223 + 224 2 13.897000 18.193000 14.993000 30 M A 2 "MET " "C " 6 1 32.09 224 + 225 15 13.148000 18.581000 14.115000 30 M A 2 "MET " "O " 8 1 33.08 225 + 226 3 13.128000 18.094000 17.405000 30 M A 2 "MET " "CB " 6 1 31.25 226 + 227 3 12.438000 17.298000 18.477000 30 M A 2 "MET " "CG " 6 1 29.26 227 + 228 49 12.300000 18.130000 20.049000 30 M A 2 "MET " "SD " 16 1 28.88 228 + 229 3 10.942000 19.245000 19.810000 30 M A 2 "MET " "CE " 6 1 29.95 229 + 230 43 14.566000 15.974000 17.209000 30 M A 2 "MET " "NH " 1 1 <> 230 + 231 41 12.347000 16.964000 15.755000 30 M A 2 "MET " "CH " 1 1 <> 231 + 232 41 12.558000 19.001000 17.205000 30 M A 2 "MET " "CH13" 1 1 <> 232 + 233 41 14.096000 18.433000 17.773000 30 M A 2 "MET " "CH22" 1 1 <> 233 + 234 41 12.959000 16.350000 18.615000 30 M A 2 "MET " "CH12" 1 1 <> 234 + 235 41 11.444000 17.012000 18.131000 30 M A 2 "MET " "CH23" 1 1 <> 235 + 236 41 10.771000 19.811000 20.725000 30 M A 2 "MET " "CH1 " 1 1 <> 236 + 237 41 11.174000 19.932000 18.996000 30 M A 2 "MET " "CH2 " 1 1 <> 237 + 238 41 10.045000 18.678000 19.561000 30 M A 2 "MET " "CH3 " 1 1 <> 238 + 239 25 15.207000 18.500000 15.004000 31 S A 2 "SER " "N " 7 1 32.81 239 + 240 3 15.810000 19.311000 13.908000 31 S A 2 "SER " "CA " 6 1 33.51 240 + 241 2 15.591000 18.633000 12.575000 31 S A 2 "SER " "C " 6 1 34.55 241 + 242 15 15.200000 19.306000 11.602000 31 S A 2 "SER " "O " 8 1 35.13 242 + 243 3 17.326000 19.576000 14.038000 31 S A 2 "SER " "CB " 6 1 33.62 243 + 244 16 17.732000 19.950000 15.347000 31 S A 2 "SER " "OG " 8 1 33.63 244 + 245 43 15.794000 18.180000 15.761000 31 S A 2 "SER " "NH " 1 1 <> 245 + 246 41 15.301000 20.274000 13.883000 31 S A 2 "SER " "CH " 1 1 <> 246 + 247 41 17.619000 20.354000 13.333000 31 S A 2 "SER " "CH12" 1 1 <> 247 + 248 41 17.876000 18.687000 13.729000 31 S A 2 "SER " "CH23" 1 1 <> 248 + 249 42 18.680000 20.099000 15.358000 31 S A 2 "SER " "OH " 1 1 <> 249 + 250 25 15.837000 17.321000 12.514000 32 L A 2 "LEU " "N " 7 1 34.82 250 + 251 3 15.576000 16.540000 11.276000 32 L A 2 "LEU " "CA " 6 1 35.73 251 + 252 2 14.145000 16.672000 10.725000 32 L A 2 "LEU " "C " 6 1 34.98 252 + 253 15 13.954000 16.794000 9.534000 32 L A 2 "LEU " "O " 8 1 35.76 253 + 254 3 15.923000 15.077000 11.492000 32 L A 2 "LEU " "CB " 6 1 36.11 254 + 255 3 15.981000 14.083000 10.326000 32 L A 2 "LEU " "CG " 6 1 39.06 255 + 256 3 17.260000 14.294000 9.535000 32 L A 2 "LEU " "CD1 " 6 1 44.56 256 + 257 3 15.972000 12.683000 10.900000 32 L A 2 "LEU " "CD2 " 6 1 42.16 257 + 258 43 16.208000 16.839000 13.320000 32 L A 2 "LEU " "NH " 1 1 <> 258 + 259 41 16.251000 16.920000 10.509000 32 L A 2 "LEU " "CH " 1 1 <> 259 + 260 41 15.271000 14.672000 12.266000 32 L A 2 "LEU " "CH13" 1 1 <> 260 + 261 41 16.857000 15.017000 12.051000 32 L A 2 "LEU " "CH22" 1 1 <> 261 + 262 41 15.117000 14.223000 9.677000 32 L A 2 "LEU " "CH " 1 1 <> 262 + 263 41 17.297000 13.586000 8.707000 32 L A 2 "LEU " "CH11" 1 1 <> 263 + 264 41 17.282000 15.311000 9.143000 32 L A 2 "LEU " "CH12" 1 1 <> 264 + 265 41 18.120000 14.137000 10.186000 32 L A 2 "LEU " "CH13" 1 1 <> 265 + 266 41 16.013000 11.957000 10.088000 32 L A 2 "LEU " "CH21" 1 1 <> 266 + 267 41 16.837000 12.550000 11.549000 32 L A 2 "LEU " "CH22" 1 1 <> 267 + 268 41 15.059000 12.532000 11.477000 32 L A 2 "LEU " "CH23" 1 1 <> 268 + 269 25 13.154000 16.645000 11.601000 33 I A 2 "ILE " "N " 7 1 35.22 269 + 270 3 11.743000 16.729000 11.235000 33 I A 2 "ILE " "CA " 6 1 34.76 270 + 271 2 11.402000 18.135000 10.741000 33 I A 2 "ILE " "C " 6 1 34.92 271 + 272 15 10.706000 18.290000 9.749000 33 I A 2 "ILE " "O " 8 1 33.04 272 + 273 3 10.856000 16.240000 12.430000 33 I A 2 "ILE " "CB " 6 1 35.08 273 + 274 3 10.843000 14.689000 12.492000 33 I A 2 "ILE " "CG1 " 6 1 34.97 274 + 275 3 9.418000 16.784000 12.356000 33 I A 2 "ILE " "CG2 " 6 1 35.22 275 + 276 3 10.452000 14.125000 13.891000 33 I A 2 "ILE " "CD1 " 6 1 36.65 276 + 277 43 13.354000 16.562000 12.588000 33 I A 2 "ILE " "NH " 1 1 <> 277 + 278 41 11.580000 16.042000 10.404000 33 I A 2 "ILE " "CH " 1 1 <> 278 + 279 41 11.306000 16.608000 13.352000 33 I A 2 "ILE " "CH " 1 1 <> 279 + 280 41 11.824000 14.307000 12.210000 33 I A 2 "ILE " "CH13" 1 1 <> 280 + 281 41 10.154000 14.303000 11.741000 33 I A 2 "ILE " "CH12" 1 1 <> 281 + 282 41 8.845000 16.415000 13.207000 33 I A 2 "ILE " "CH21" 1 1 <> 282 + 283 41 9.440000 17.874000 12.378000 33 I A 2 "ILE " "CH22" 1 1 <> 283 + 284 41 8.949000 16.449000 11.431000 33 I A 2 "ILE " "CH23" 1 1 <> 284 + 285 41 10.464000 13.035000 13.860000 33 I A 2 "ILE " "CH11" 1 1 <> 285 + 286 41 11.166000 14.475000 14.637000 33 I A 2 "ILE " "CH12" 1 1 <> 286 + 287 41 9.452000 14.470000 14.156000 33 I A 2 "ILE " "CH13" 1 1 <> 287 + 288 25 11.932000 19.145000 11.436000 34 I A 2 "ILE " "N " 7 1 35.65 288 + 289 3 11.849000 20.546000 11.014000 34 I A 2 "ILE " "CA " 6 1 36.2 289 + 290 2 12.585000 20.849000 9.702000 34 I A 2 "ILE " "C " 6 1 36.31 290 + 291 15 12.059000 21.574000 8.879000 34 I A 2 "ILE " "O " 8 1 36.98 291 + 292 3 12.312000 21.478000 12.165000 34 I A 2 "ILE " "CB " 6 1 36.41 292 + 293 3 11.228000 21.514000 13.255000 34 I A 2 "ILE " "CG1 " 6 1 36.11 293 + 294 3 12.680000 22.906000 11.627000 34 I A 2 "ILE " "CG2 " 6 1 35.74 294 + 295 3 11.667000 21.954000 14.572000 34 I A 2 "ILE " "CD1 " 6 1 31.96 295 + 296 43 12.421000 18.961000 12.301000 34 I A 2 "ILE " "NH " 1 1 <> 296 + 297 41 10.795000 20.760000 10.840000 34 I A 2 "ILE " "CH " 1 1 <> 297 + 298 41 13.211000 21.045000 12.603000 34 I A 2 "ILE " "CH " 1 1 <> 298 + 299 41 10.770000 20.529000 13.339000 34 I A 2 "ILE " "CH13" 1 1 <> 299 + 300 41 10.403000 22.144000 12.922000 34 I A 2 "ILE " "CH12" 1 1 <> 300 + 301 41 13.001000 23.536000 12.457000 34 I A 2 "ILE " "CH21" 1 1 <> 301 + 302 41 13.488000 22.824000 10.900000 34 I A 2 "ILE " "CH22" 1 1 <> 302 + 303 41 11.807000 23.351000 11.150000 34 I A 2 "ILE " "CH23" 1 1 <> 303 + 304 41 10.822000 21.940000 15.261000 34 I A 2 "ILE " "CH11" 1 1 <> 304 + 305 41 12.445000 21.284000 14.939000 34 I A 2 "ILE " "CH12" 1 1 <> 305 + 306 41 12.063000 22.967000 14.504000 34 I A 2 "ILE " "CH13" 1 1 <> 306 + 307 25 13.757000 20.254000 9.489000 35 N A 2 "ASN " "N " 7 1 36.38 307 + 308 3 14.630000 20.625000 8.383000 35 N A 2 "ASN " "CA " 6 1 36.92 308 + 309 2 14.516000 19.794000 7.106000 35 N A 2 "ASN " "C " 6 1 36.79 309 + 310 15 14.734000 20.338000 6.057000 35 N A 2 "ASN " "O " 8 1 36.39 310 + 311 3 16.133000 20.616000 8.767000 35 N A 2 "ASN " "CB " 6 1 37.44 311 + 312 2 16.505000 21.635000 9.819000 35 N A 2 "ASN " "CG " 6 1 38.55 312 + 313 15 15.956000 22.734000 9.894000 35 N A 2 "ASN " "OD1 " 8 1 38.57 313 + 314 25 17.494000 21.267000 10.632000 35 N A 2 "ASN " "ND2 " 7 1 40.04 314 + 315 43 14.069000 19.517000 10.105000 35 N A 2 "ASN " "NH " 1 1 <> 315 + 316 41 14.380000 21.651000 8.114000 35 N A 2 "ASN " "CH " 1 1 <> 316 + 317 41 16.735000 20.782000 7.874000 35 N A 2 "ASN " "CH13" 1 1 <> 317 + 318 41 16.412000 19.621000 9.113000 35 N A 2 "ASN " "CH22" 1 1 <> 318 + 319 43 17.805000 21.890000 11.364000 35 N A 2 "ASN " "NH21" 1 1 <> 319 + 320 43 17.933000 20.365000 10.517000 35 N A 2 "ASN " "NH22" 1 1 <> 320 + 321 25 14.276000 18.480000 7.196000 36 T A 2 "THR " "N " 7 1 37 321 + 322 3 14.091000 17.643000 5.979000 36 T A 2 "THR " "CA " 6 1 37.4 322 + 323 2 12.960000 18.147000 5.053000 36 T A 2 "THR " "C " 6 1 36.94 323 + 324 15 11.897000 18.571000 5.536000 36 T A 2 "THR " "O " 8 1 36.43 324 + 325 3 13.859000 16.195000 6.360000 36 T A 2 "THR " "CB " 6 1 36.96 325 + 326 16 14.951000 15.781000 7.174000 36 T A 2 "THR " "OG1 " 8 1 40.38 326 + 327 3 13.954000 15.228000 5.144000 36 T A 2 "THR " "CG2 " 6 1 37.37 327 + 328 43 14.217000 18.038000 8.102000 36 T A 2 "THR " "NH " 1 1 <> 328 + 329 41 15.020000 17.685000 5.411000 36 T A 2 "THR " "CH " 1 1 <> 329 + 330 41 12.911000 16.074000 6.884000 36 T A 2 "THR " "CH " 1 1 <> 330 + 331 42 14.830000 14.864000 7.431000 36 T A 2 "THR " "OH1 " 1 1 <> 331 + 332 41 13.779000 14.205000 5.478000 36 T A 2 "THR " "CH21" 1 1 <> 332 + 333 41 13.203000 15.501000 4.403000 36 T A 2 "THR " "CH22" 1 1 <> 333 + 334 41 14.946000 15.300000 4.699000 36 T A 2 "THR " "CH23" 1 1 <> 334 + 335 25 13.204000 18.119000 3.739000 37 F A 2 "PHE " "N " 7 1 35.96 335 + 336 3 12.125000 18.382000 2.795000 37 F A 2 "PHE " "CA " 6 1 35.2 336 + 337 2 11.243000 17.126000 2.670000 37 F A 2 "PHE " "C " 6 1 35.22 337 + 338 15 11.721000 16.005000 2.325000 37 F A 2 "PHE " "O " 8 1 35.78 338 + 339 3 12.632000 18.825000 1.426000 37 F A 2 "PHE " "CB " 6 1 35.57 339 + 340 2 11.519000 19.104000 0.439000 37 F A 2 "PHE " "CG " 6 1 34.95 340 + 341 2 10.914000 20.361000 0.399000 37 F A 2 "PHE " "CD1 " 6 1 35.81 341 + 342 2 11.056000 18.099000 -0.423000 37 F A 2 "PHE " "CD2 " 6 1 36.14 342 + 343 2 9.852000 20.631000 -0.490000 37 F A 2 "PHE " "CE1 " 6 1 35.16 343 + 344 2 9.993000 18.350000 -1.314000 37 F A 2 "PHE " "CE2 " 6 1 35.39 344 + 345 2 9.400000 19.629000 -1.349000 37 F A 2 "PHE " "CZ " 6 1 35.36 345 + 346 43 14.134000 17.916000 3.402000 37 F A 2 "PHE " "NH " 1 1 <> 346 + 347 41 11.511000 19.185000 3.202000 37 F A 2 "PHE " "CH " 1 1 <> 347 + 348 41 13.293000 18.059000 1.020000 37 F A 2 "PHE " "CH13" 1 1 <> 348 + 349 41 13.247000 19.718000 1.539000 37 F A 2 "PHE " "CH22" 1 1 <> 349 + 350 41 11.257000 21.147000 1.056000 37 F A 2 "PHE " "CH1 " 1 1 <> 350 + 351 41 11.515000 17.121000 -0.408000 37 F A 2 "PHE " "CH2 " 1 1 <> 351 + 352 41 9.394000 21.609000 -0.503000 37 F A 2 "PHE " "CH1 " 1 1 <> 352 + 353 41 9.637000 17.565000 -1.965000 37 F A 2 "PHE " "CH2 " 1 1 <> 353 + 354 41 8.596000 19.833000 -2.041000 37 F A 2 "PHE " "CH " 1 1 <> 354 + 355 25 9.962000 17.300000 2.983000 38 Y A 2 "TYR " "N " 7 1 33.53 355 + 356 3 9.043000 16.165000 3.038000 38 Y A 2 "TYR " "CA " 6 1 32.71 356 + 357 2 7.623000 16.684000 2.943000 38 Y A 2 "TYR " "C " 6 1 31.94 357 + 358 15 7.104000 17.252000 3.895000 38 Y A 2 "TYR " "O " 8 1 31.51 358 + 359 3 9.239000 15.357000 4.319000 38 Y A 2 "TYR " "CB " 6 1 32.62 359 + 360 2 8.324000 14.136000 4.433000 38 Y A 2 "TYR " "CG " 6 1 34.51 360 + 361 2 8.575000 12.993000 3.679000 38 Y A 2 "TYR " "CD1 " 6 1 32.98 361 + 362 2 7.201000 14.144000 5.273000 38 Y A 2 "TYR " "CD2 " 6 1 35.05 362 + 363 2 7.780000 11.920000 3.763000 38 Y A 2 "TYR " "CE1 " 6 1 34.91 363 + 364 2 6.377000 13.038000 5.354000 38 Y A 2 "TYR " "CE2 " 6 1 34.94 364 + 365 2 6.682000 11.938000 4.597000 38 Y A 2 "TYR " "CZ " 6 1 36.2 365 + 366 16 5.888000 10.814000 4.643000 38 Y A 2 "TYR " "OH " 8 1 42.32 366 + 367 43 9.613000 18.226000 3.186000 38 Y A 2 "TYR " "NH " 1 1 <> 367 + 368 41 9.236000 15.517000 2.183000 38 Y A 2 "TYR " "CH " 1 1 <> 368 + 369 41 9.086000 16.005000 5.182000 38 Y A 2 "TYR " "CH13" 1 1 <> 369 + 370 41 10.279000 15.037000 4.389000 38 Y A 2 "TYR " "CH22" 1 1 <> 370 + 371 41 9.424000 12.962000 3.012000 38 Y A 2 "TYR " "CH1 " 1 1 <> 371 + 372 41 6.974000 15.020000 5.863000 38 Y A 2 "TYR " "CH2 " 1 1 <> 372 + 373 41 7.998000 11.039000 3.177000 38 Y A 2 "TYR " "CH1 " 1 1 <> 373 + 374 41 5.515000 13.054000 6.004000 38 Y A 2 "TYR " "CH2 " 1 1 <> 374 + 375 42 5.164000 10.958000 5.257000 38 Y A 2 "TYR " "OH " 1 1 <> 375 + 376 25 6.997000 16.483000 1.787000 39 S A 2 "SER " "N " 7 1 30.7 376 + 377 3 5.676000 17.051000 1.542000 39 S A 2 "SER " "CA " 6 1 30.12 377 + 378 2 4.487000 16.400000 2.284000 39 S A 2 "SER " "C " 6 1 29.08 378 + 379 15 3.482000 17.089000 2.595000 39 S A 2 "SER " "O " 8 1 27.85 379 + 380 3 5.431000 17.066000 0.042000 39 S A 2 "SER " "CB " 6 1 29.76 380 + 381 16 6.441000 17.882000 -0.531000 39 S A 2 "SER " "OG " 8 1 30.44 381 + 382 43 7.436000 15.931000 1.064000 39 S A 2 "SER " "NH " 1 1 <> 382 + 383 41 5.716000 18.091000 1.864000 39 S A 2 "SER " "CH " 1 1 <> 383 + 384 41 4.453000 17.503000 -0.161000 39 S A 2 "SER " "CH12" 1 1 <> 384 + 385 41 5.518000 16.053000 -0.350000 39 S A 2 "SER " "CH23" 1 1 <> 385 + 386 42 6.322000 17.918000 -1.483000 39 S A 2 "SER " "OH " 1 1 <> 386 + 387 25 4.586000 15.093000 2.532000 40 N A 2 "ASN " "N " 7 1 27.64 387 + 388 3 3.462000 14.327000 3.114000 40 N A 2 "ASN " "CA " 6 1 28.95 388 + 389 2 3.289000 14.580000 4.633000 40 N A 2 "ASN " "C " 6 1 28.46 389 + 390 15 3.277000 13.666000 5.437000 40 N A 2 "ASN " "O " 8 1 28.79 390 + 391 3 3.609000 12.853000 2.733000 40 N A 2 "ASN " "CB " 6 1 28.48 391 + 392 2 2.511000 11.965000 3.271000 40 N A 2 "ASN " "CG " 6 1 30.36 392 + 393 15 2.800000 10.859000 3.752000 40 N A 2 "ASN " "OD1 " 8 1 36.5 393 + 394 25 1.275000 12.369000 3.117000 40 N A 2 "ASN " "ND2 " 7 1 30.16 394 + 395 43 5.444000 14.603000 2.322000 40 N A 2 "ASN " "NH " 1 1 <> 395 + 396 41 2.554000 14.687000 2.631000 40 N A 2 "ASN " "CH " 1 1 <> 396 + 397 41 4.574000 12.485000 3.080000 40 N A 2 "ASN " "CH13" 1 1 <> 397 + 398 41 3.648000 12.762000 1.647000 40 N A 2 "ASN " "CH22" 1 1 <> 398 + 399 43 0.512000 11.804000 3.463000 40 N A 2 "ASN " "NH21" 1 1 <> 399 + 400 43 1.084000 13.245000 2.653000 40 N A 2 "ASN " "NH22" 1 1 <> 400 + 401 25 3.164000 15.857000 4.991000 41 K A 2 "LYS " "N " 7 1 29.05 401 + 402 3 3.065000 16.300000 6.380000 41 K A 2 "LYS " "CA " 6 1 30.57 402 + 403 2 1.758000 15.844000 7.091000 41 K A 2 "LYS " "C " 6 1 30.49 403 + 404 15 1.718000 15.782000 8.331000 41 K A 2 "LYS " "O " 8 1 30.9 404 + 405 3 3.178000 17.824000 6.460000 41 K A 2 "LYS " "CB " 6 1 30.53 405 + 406 3 4.490000 18.387000 5.962000 41 K A 2 "LYS " "CG " 6 1 31.42 406 + 407 3 4.440000 19.885000 5.963000 41 K A 2 "LYS " "CD " 6 1 33.06 407 + 408 3 5.821000 20.510000 5.667000 41 K A 2 "LYS " "CE " 6 1 35.23 408 + 409 26 6.693000 20.731000 6.867000 41 K A 2 "LYS " "NZ " 7 1 35.61 409 + 410 43 3.133000 16.579000 4.285000 41 K A 2 "LYS " "NH " 1 1 <> 410 + 411 41 3.907000 15.875000 6.926000 41 K A 2 "LYS " "CH " 1 1 <> 411 + 412 41 3.015000 18.144000 7.489000 41 K A 2 "LYS " "CH13" 1 1 <> 412 + 413 41 2.357000 18.276000 5.904000 41 K A 2 "LYS " "CH22" 1 1 <> 413 + 414 41 4.677000 18.031000 4.949000 41 K A 2 "LYS " "CH13" 1 1 <> 414 + 415 41 5.299000 18.050000 6.610000 41 K A 2 "LYS " "CH22" 1 1 <> 415 + 416 41 4.084000 20.235000 6.932000 41 K A 2 "LYS " "CH13" 1 1 <> 416 + 417 41 3.721000 20.224000 5.217000 41 K A 2 "LYS " "CH22" 1 1 <> 417 + 418 41 5.684000 21.455000 5.142000 41 K A 2 "LYS " "CH12" 1 1 <> 418 + 419 41 6.351000 19.888000 4.946000 41 K A 2 "LYS " "CH23" 1 1 <> 419 + 420 43 7.569000 21.140000 6.576000 41 K A 2 "LYS " "NH1 " 1 1 <> 420 + 421 43 6.228000 21.354000 7.511000 41 K A 2 "LYS " "NH2 " 1 1 <> 421 + 422 25 0.715000 15.528000 6.307000 42 E A 2 "GLU " "N " 7 1 29.96 422 + 423 3 -0.612000 15.223000 6.858000 42 E A 2 "GLU " "CA " 6 1 30.55 423 + 424 2 -0.658000 14.045000 7.848000 42 E A 2 "GLU " "C " 6 1 30.33 424 + 425 15 -1.556000 13.976000 8.715000 42 E A 2 "GLU " "O " 8 1 30.62 425 + 426 3 -1.641000 15.036000 5.756000 42 E A 2 "GLU " "CB " 6 1 29.8 426 + 427 3 -1.533000 13.687000 5.111000 42 E A 2 "GLU " "CG " 6 1 32.83 427 + 428 2 -2.442000 13.533000 3.918000 42 E A 2 "GLU " "CD " 6 1 34.74 428 + 429 15 -2.797000 14.532000 3.287000 42 E A 2 "GLU " "OE1 " 8 1 34.48 429 + 430 16 -2.808000 12.389000 3.640000 42 E A 2 "GLU " "OE2 " 8 1 37 430 + 431 43 0.829000 15.494000 5.304000 42 E A 2 "GLU " "NH " 1 1 <> 431 + 432 41 -0.921000 16.106000 7.418000 42 E A 2 "GLU " "CH " 1 1 <> 432 + 433 41 -1.508000 15.811000 5.001000 42 E A 2 "GLU " "CH13" 1 1 <> 433 + 434 41 -2.642000 15.161000 6.169000 42 E A 2 "GLU " "CH22" 1 1 <> 434 + 435 41 -1.765000 12.915000 5.845000 42 E A 2 "GLU " "CH13" 1 1 <> 435 + 436 41 -0.501000 13.513000 4.805000 42 E A 2 "GLU " "CH22" 1 1 <> 436 + 437 42 -3.379000 12.414000 2.868000 42 E A 2 "GLU " "OH2 " 1 1 <> 437 + 438 25 0.300000 13.130000 7.728000 43 I A 2 "ILE " "N " 7 1 29.77 438 + 439 3 0.392000 11.995000 8.652000 43 I A 2 "ILE " "CA " 6 1 29.9 439 + 440 2 0.597000 12.362000 10.173000 43 I A 2 "ILE " "C " 6 1 28.58 440 + 441 15 0.564000 11.499000 11.034000 43 I A 2 "ILE " "O " 8 1 28.94 441 + 442 3 1.449000 10.918000 8.140000 43 I A 2 "ILE " "CB " 6 1 29.89 442 + 443 3 2.904000 11.412000 8.250000 43 I A 2 "ILE " "CG1 " 6 1 31.99 443 + 444 3 1.186000 10.524000 6.690000 43 I A 2 "ILE " "CG2 " 6 1 31.24 444 + 445 3 3.571000 11.296000 9.628000 43 I A 2 "ILE " "CD1 " 6 1 29.2 445 + 446 43 0.984000 13.209000 6.989000 43 I A 2 "ILE " "NH " 1 1 <> 446 + 447 41 -0.577000 11.499000 8.601000 43 I A 2 "ILE " "CH " 1 1 <> 447 + 448 41 1.348000 10.025000 8.757000 43 I A 2 "ILE " "CH " 1 1 <> 448 + 449 41 2.958000 12.447000 7.911000 43 I A 2 "ILE " "CH13" 1 1 <> 449 + 450 41 3.515000 10.894000 7.511000 43 I A 2 "ILE " "CH12" 1 1 <> 450 + 451 41 1.925000 9.788000 6.373000 43 I A 2 "ILE " "CH21" 1 1 <> 451 + 452 41 0.188000 10.095000 6.605000 43 I A 2 "ILE " "CH22" 1 1 <> 452 + 453 41 1.257000 11.407000 6.054000 43 I A 2 "ILE " "CH23" 1 1 <> 453 + 454 41 4.591000 11.677000 9.572000 43 I A 2 "ILE " "CH11" 1 1 <> 454 + 455 41 3.006000 11.878000 10.356000 43 I A 2 "ILE " "CH12" 1 1 <> 455 + 456 41 3.590000 10.251000 9.936000 43 I A 2 "ILE " "CH13" 1 1 <> 456 + 457 25 0.833000 13.630000 10.492000 44 F A 2 "PHE " "N " 7 1 28.47 457 + 458 3 1.009000 14.062000 11.877000 44 F A 2 "PHE " "CA " 6 1 27.44 458 + 459 2 -0.301000 13.763000 12.655000 44 F A 2 "PHE " "C " 6 1 27.52 459 + 460 15 -0.278000 13.532000 13.850000 44 F A 2 "PHE " "O " 8 1 26.52 460 + 461 3 1.366000 15.572000 11.951000 44 F A 2 "PHE " "CB " 6 1 27.05 461 + 462 2 0.136000 16.493000 11.879000 44 F A 2 "PHE " "CG " 6 1 27.88 462 + 463 2 -0.310000 16.990000 10.641000 44 F A 2 "PHE " "CD1 " 6 1 26.56 463 + 464 2 -0.626000 16.783000 13.017000 44 F A 2 "PHE " "CD2 " 6 1 24 464 + 465 2 -1.488000 17.774000 10.535000 44 F A 2 "PHE " "CE1 " 6 1 23.23 465 + 466 2 -1.791000 17.596000 12.895000 44 F A 2 "PHE " "CE2 " 6 1 25.45 466 + 467 2 -2.201000 18.082000 11.644000 44 F A 2 "PHE " "CZ " 6 1 24.09 467 + 468 43 0.896000 14.330000 9.767000 44 F A 2 "PHE " "NH " 1 1 <> 468 + 469 41 1.821000 13.487000 12.323000 44 F A 2 "PHE " "CH " 1 1 <> 469 + 470 41 2.053000 15.822000 11.142000 44 F A 2 "PHE " "CH13" 1 1 <> 470 + 471 41 1.913000 15.770000 12.873000 44 F A 2 "PHE " "CH22" 1 1 <> 471 + 472 41 0.248000 16.777000 9.741000 44 F A 2 "PHE " "CH1 " 1 1 <> 472 + 473 41 -0.330000 16.392000 13.979000 44 F A 2 "PHE " "CH2 " 1 1 <> 473 + 474 41 -1.817000 18.126000 9.569000 44 F A 2 "PHE " "CH1 " 1 1 <> 474 + 475 41 -2.370000 17.845000 13.772000 44 F A 2 "PHE " "CH2 " 1 1 <> 475 + 476 41 -3.083000 18.700000 11.565000 44 F A 2 "PHE " "CH " 1 1 <> 476 + 477 25 -1.446000 13.807000 11.974000 45 L A 2 "LEU " "N " 7 1 27.47 477 + 478 3 -2.721000 13.738000 12.696000 45 L A 2 "LEU " "CA " 6 1 27.88 478 + 479 2 -3.029000 12.297000 13.127000 45 L A 2 "LEU " "C " 6 1 28.5 479 + 480 15 -3.389000 12.065000 14.288000 45 L A 2 "LEU " "O " 8 1 29.36 480 + 481 3 -3.864000 14.393000 11.901000 45 L A 2 "LEU " "CB " 6 1 27.67 481 + 482 3 -5.200000 14.499000 12.659000 45 L A 2 "LEU " "CG " 6 1 27.63 482 + 483 3 -5.095000 15.445000 13.762000 45 L A 2 "LEU " "CD1 " 6 1 24.75 483 + 484 3 -6.339000 14.886000 11.728000 45 L A 2 "LEU " "CD2 " 6 1 27.64 484 + 485 43 -1.432000 13.887000 10.967000 45 L A 2 "LEU " "NH " 1 1 <> 485 + 486 41 -2.598000 14.321000 13.609000 45 L A 2 "LEU " "CH " 1 1 <> 486 + 487 41 -4.019000 13.843000 10.972000 45 L A 2 "LEU " "CH13" 1 1 <> 487 + 488 41 -3.554000 15.386000 11.575000 45 L A 2 "LEU " "CH22" 1 1 <> 488 + 489 41 -5.427000 13.519000 13.078000 45 L A 2 "LEU " "CH " 1 1 <> 489 + 490 41 -6.050000 15.504000 14.283000 45 L A 2 "LEU " "CH11" 1 1 <> 490 + 491 41 -4.323000 15.111000 14.456000 45 L A 2 "LEU " "CH12" 1 1 <> 491 + 492 41 -4.833000 16.429000 13.374000 45 L A 2 "LEU " "CH13" 1 1 <> 492 + 493 41 -7.267000 14.952000 12.296000 45 L A 2 "LEU " "CH21" 1 1 <> 493 + 494 41 -6.124000 15.852000 11.272000 45 L A 2 "LEU " "CH22" 1 1 <> 494 + 495 41 -6.444000 14.132000 10.948000 45 L A 2 "LEU " "CH23" 1 1 <> 495 + 496 25 -2.823000 11.315000 12.251000 46 R A 2 "ARG " "N " 7 1 28.56 496 + 497 3 -2.985000 9.939000 12.694000 46 R A 2 "ARG " "CA " 6 1 29.64 497 + 498 2 -2.009000 9.537000 13.797000 46 R A 2 "ARG " "C " 6 1 29.59 498 + 499 15 -2.341000 8.640000 14.586000 46 R A 2 "ARG " "O " 8 1 30.11 499 + 500 3 -2.901000 8.927000 11.557000 46 R A 2 "ARG " "CB " 6 1 30.49 500 + 501 3 -1.563000 8.834000 10.948000 46 R A 2 "ARG " "CG " 6 1 33.34 501 + 502 3 -1.055000 7.401000 10.651000 46 R A 2 "ARG " "CD " 6 1 36.23 502 + 503 25 0.290000 7.541000 10.087000 46 R A 2 "ARG " "NE " 7 1 37.88 503 + 504 2 0.655000 7.138000 8.868000 46 R A 2 "ARG " "CZ " 6 1 40.27 504 + 505 25 -0.217000 6.541000 8.063000 46 R A 2 "ARG " "NH1 " 7 1 38.09 505 + 506 25 1.902000 7.340000 8.454000 46 R A 2 "ARG " "NH2 " 7 1 39.5 506 + 507 43 -2.560000 11.533000 11.301000 46 R A 2 "ARG " "NH " 1 1 <> 507 + 508 41 -3.987000 9.859000 13.115000 46 R A 2 "ARG " "CH " 1 1 <> 508 + 509 41 -3.631000 9.184000 10.789000 46 R A 2 "ARG " "CH13" 1 1 <> 509 + 510 41 -3.200000 7.945000 11.924000 46 R A 2 "ARG " "CH22" 1 1 <> 510 + 511 41 -0.842000 9.347000 11.584000 46 R A 2 "ARG " "CH13" 1 1 <> 511 + 512 41 -1.544000 9.420000 10.029000 46 R A 2 "ARG " "CH22" 1 1 <> 512 + 513 41 -1.709000 6.930000 9.917000 46 R A 2 "ARG " "CH12" 1 1 <> 513 + 514 41 -1.001000 6.836000 11.581000 46 R A 2 "ARG " "CH23" 1 1 <> 514 + 515 43 0.965000 7.981000 10.697000 46 R A 2 "ARG " "NH " 1 1 <> 515 + 516 43 0.070000 6.240000 7.142000 46 R A 2 "ARG " "NH11" 1 1 <> 516 + 517 43 -1.167000 6.388000 8.371000 46 R A 2 "ARG " "NH12" 1 1 <> 517 + 518 43 2.184000 7.037000 7.533000 46 R A 2 "ARG " "NH2 " 1 1 <> 518 + 519 25 -0.852000 10.203000 13.897000 47 E A 2 "GLU " "N " 7 1 28.19 519 + 520 3 0.129000 9.848000 14.923000 47 E A 2 "GLU " "CA " 6 1 27.31 520 + 521 2 -0.405000 10.290000 16.287000 47 E A 2 "GLU " "C " 6 1 28.07 521 + 522 15 -0.351000 9.546000 17.266000 47 E A 2 "GLU " "O " 8 1 26.68 522 + 523 3 1.507000 10.509000 14.663000 47 E A 2 "GLU " "CB " 6 1 28.44 523 + 524 3 2.327000 10.017000 13.438000 47 E A 2 "GLU " "CG " 6 1 29.25 524 + 525 2 2.387000 8.486000 13.301000 47 E A 2 "GLU " "CD " 6 1 32.52 525 + 526 15 2.544000 7.847000 14.341000 47 E A 2 "GLU " "OE1 " 8 1 29.14 526 + 527 16 2.264000 7.922000 12.168000 47 E A 2 "GLU " "OE2 " 8 1 33.92 527 + 528 43 -0.648000 10.960000 13.260000 47 E A 2 "GLU " "NH " 1 1 <> 528 + 529 41 0.255000 8.765000 14.929000 47 E A 2 "GLU " "CH " 1 1 <> 529 + 530 41 2.119000 10.424000 15.561000 47 E A 2 "GLU " "CH13" 1 1 <> 530 + 531 41 1.378000 11.589000 14.596000 47 E A 2 "GLU " "CH22" 1 1 <> 531 + 532 41 3.340000 10.414000 13.498000 47 E A 2 "GLU " "CH13" 1 1 <> 532 + 533 41 1.908000 10.445000 12.527000 47 E A 2 "GLU " "CH22" 1 1 <> 533 + 534 42 2.327000 6.970000 12.275000 47 E A 2 "GLU " "OH2 " 1 1 <> 534 + 535 25 -0.922000 11.526000 16.332000 48 L A 2 "LEU " "N " 7 1 28.44 535 + 536 3 -1.556000 12.088000 17.547000 48 L A 2 "LEU " "CA " 6 1 27.91 536 + 537 2 -2.821000 11.369000 18.009000 48 L A 2 "LEU " "C " 6 1 27.19 537 + 538 15 -2.902000 10.967000 19.157000 48 L A 2 "LEU " "O " 8 1 28.34 538 + 539 3 -1.777000 13.599000 17.385000 48 L A 2 "LEU " "CB " 6 1 27.71 539 + 540 3 -0.510000 14.392000 17.026000 48 L A 2 "LEU " "CG " 6 1 28.19 540 + 541 3 -0.898000 15.859000 16.885000 48 L A 2 "LEU " "CD1 " 6 1 27.71 541 + 542 3 0.650000 14.227000 18.009000 48 L A 2 "LEU " "CD2 " 6 1 25.34 542 + 543 43 -0.889000 12.117000 15.514000 48 L A 2 "LEU " "NH " 1 1 <> 543 + 544 41 -0.829000 11.971000 18.351000 48 L A 2 "LEU " "CH " 1 1 <> 544 + 545 41 -2.207000 14.001000 18.302000 48 L A 2 "LEU " "CH13" 1 1 <> 545 + 546 41 -2.539000 13.773000 16.625000 48 L A 2 "LEU " "CH22" 1 1 <> 546 + 547 41 -0.168000 14.045000 16.051000 48 L A 2 "LEU " "CH " 1 1 <> 547 + 548 41 -0.016000 16.446000 16.630000 48 L A 2 "LEU " "CH11" 1 1 <> 548 + 549 41 -1.644000 15.964000 16.097000 48 L A 2 "LEU " "CH12" 1 1 <> 549 + 550 41 -1.313000 16.218000 17.827000 48 L A 2 "LEU " "CH13" 1 1 <> 550 + 551 41 1.499000 14.823000 17.673000 48 L A 2 "LEU " "CH21" 1 1 <> 551 + 552 41 0.339000 14.563000 18.998000 48 L A 2 "LEU " "CH22" 1 1 <> 552 + 553 41 0.940000 13.177000 18.057000 48 L A 2 "LEU " "CH23" 1 1 <> 553 + 554 25 -3.775000 11.165000 17.110000 49 I A 2 "ILE " "N " 7 1 27.97 554 + 555 3 -4.971000 10.325000 17.339000 49 I A 2 "ILE " "CA " 6 1 28 555 + 556 2 -4.709000 8.864000 17.828000 49 I A 2 "ILE " "C " 6 1 29.52 556 + 557 15 -5.429000 8.315000 18.700000 49 I A 2 "ILE " "O " 8 1 29.96 557 + 558 3 -5.811000 10.303000 16.021000 49 I A 2 "ILE " "CB " 6 1 28.17 558 + 559 3 -6.432000 11.676000 15.749000 49 I A 2 "ILE " "CG1 " 6 1 26.51 559 + 560 3 -6.862000 9.155000 16.034000 49 I A 2 "ILE " "CG2 " 6 1 28.44 560 + 561 3 -7.205000 11.803000 14.440000 49 I A 2 "ILE " "CD1 " 6 1 25.95 561 + 562 43 -3.711000 11.597000 16.199000 49 I A 2 "ILE " "NH " 1 1 <> 562 + 563 41 -5.574000 10.819000 18.101000 49 I A 2 "ILE " "CH " 1 1 <> 563 + 564 41 -5.120000 10.096000 15.204000 49 I A 2 "ILE " "CH " 1 1 <> 564 + 565 41 -5.652000 12.437000 15.782000 49 I A 2 "ILE " "CH13" 1 1 <> 565 + 566 41 -7.084000 11.947000 16.580000 49 I A 2 "ILE " "CH12" 1 1 <> 566 + 567 41 -7.428000 9.169000 15.103000 49 I A 2 "ILE " "CH21" 1 1 <> 567 + 568 41 -6.353000 8.197000 16.134000 49 I A 2 "ILE " "CH22" 1 1 <> 568 + 569 41 -7.542000 9.294000 16.874000 49 I A 2 "ILE " "CH23" 1 1 <> 569 + 570 41 -7.602000 12.814000 14.348000 49 I A 2 "ILE " "CH11" 1 1 <> 570 + 571 41 -6.538000 11.598000 13.602000 49 I A 2 "ILE " "CH12" 1 1 <> 571 + 572 41 -8.028000 11.088000 14.433000 49 I A 2 "ILE " "CH13" 1 1 <> 572 + 573 25 -3.707000 8.236000 17.252000 50 S A 2 "SER " "N " 7 1 29.25 573 + 574 3 -3.272000 6.930000 17.657000 50 S A 2 "SER " "CA " 6 1 30.63 574 + 575 2 -2.625000 6.951000 19.070000 50 S A 2 "SER " "C " 6 1 30.93 575 + 576 15 -2.867000 6.028000 19.873000 50 S A 2 "SER " "O " 8 1 30.12 576 + 577 3 -2.318000 6.388000 16.587000 50 S A 2 "SER " "CB " 6 1 30.79 577 + 578 16 -1.198000 5.792000 17.193000 50 S A 2 "SER " "OG " 8 1 36.65 578 + 579 43 -3.208000 8.673000 16.490000 50 S A 2 "SER " "NH " 1 1 <> 579 + 580 41 -4.145000 6.278000 17.694000 50 S A 2 "SER " "CH " 1 1 <> 580 + 581 41 -1.991000 7.205000 15.944000 50 S A 2 "SER " "CH12" 1 1 <> 581 + 582 41 -2.838000 5.648000 15.978000 50 S A 2 "SER " "CH23" 1 1 <> 582 + 583 42 -0.607000 5.456000 16.515000 50 S A 2 "SER " "OH " 1 1 <> 583 + 584 25 -1.826000 7.992000 19.374000 51 N A 2 "ASN " "N " 7 1 30.49 584 + 585 3 -1.395000 8.242000 20.762000 51 N A 2 "ASN " "CA " 6 1 29.99 585 + 586 2 -2.566000 8.364000 21.757000 51 N A 2 "ASN " "C " 6 1 29.44 586 + 587 15 -2.550000 7.762000 22.810000 51 N A 2 "ASN " "O " 8 1 29.27 587 + 588 3 -0.500000 9.491000 20.841000 51 N A 2 "ASN " "CB " 6 1 29.99 588 + 589 2 0.891000 9.265000 20.218000 51 N A 2 "ASN " "CG " 6 1 31.74 589 + 590 15 1.250000 8.116000 19.865000 51 N A 2 "ASN " "OD1 " 8 1 31.05 590 + 591 25 1.685000 10.358000 20.090000 51 N A 2 "ASN " "ND2 " 7 1 28.85 591 + 592 43 -1.512000 8.617000 18.646000 51 N A 2 "ASN " "NH " 1 1 <> 592 + 593 41 -0.791000 7.389000 21.073000 51 N A 2 "ASN " "CH " 1 1 <> 593 + 594 41 -0.386000 9.790000 21.883000 51 N A 2 "ASN " "CH13" 1 1 <> 594 + 595 41 -0.992000 10.322000 20.336000 51 N A 2 "ASN " "CH22" 1 1 <> 595 + 596 43 2.607000 10.268000 19.688000 51 N A 2 "ASN " "NH21" 1 1 <> 596 + 597 43 1.354000 11.262000 20.397000 51 N A 2 "ASN " "NH22" 1 1 <> 597 + 598 25 -3.580000 9.144000 21.406000 52 S A 2 "SER " "N " 7 1 28.82 598 + 599 3 -4.797000 9.279000 22.154000 52 S A 2 "SER " "CA " 6 1 29.08 599 + 600 2 -5.543000 7.940000 22.354000 52 S A 2 "SER " "C " 6 1 30.15 600 + 601 15 -5.945000 7.619000 23.468000 52 S A 2 "SER " "O " 8 1 31.47 601 + 602 3 -5.684000 10.259000 21.403000 52 S A 2 "SER " "CB " 6 1 27.89 602 + 603 16 -5.207000 11.547000 21.613000 52 S A 2 "SER " "OG " 8 1 28.86 603 + 604 43 -3.525000 9.694000 20.561000 52 S A 2 "SER " "NH " 1 1 <> 604 + 605 41 -4.562000 9.698000 23.132000 52 S A 2 "SER " "CH " 1 1 <> 605 + 606 41 -6.705000 10.185000 21.777000 52 S A 2 "SER " "CH12" 1 1 <> 606 + 607 41 -5.656000 10.031000 20.338000 52 S A 2 "SER " "CH23" 1 1 <> 607 + 608 42 -5.761000 12.174000 21.143000 52 S A 2 "SER " "OH " 1 1 <> 608 + 609 25 -5.749000 7.202000 21.266000 53 S A 2 "SER " "N " 7 1 30.8 609 + 610 3 -6.338000 5.877000 21.268000 53 S A 2 "SER " "CA " 6 1 31.8 610 + 611 2 -5.567000 4.922000 22.175000 53 S A 2 "SER " "C " 6 1 32.04 611 + 612 15 -6.164000 4.202000 22.948000 53 S A 2 "SER " "O " 8 1 33.3 612 + 613 3 -6.444000 5.328000 19.826000 53 S A 2 "SER " "CB " 6 1 32.27 613 + 614 16 -6.985000 3.994000 19.781000 53 S A 2 "SER " "OG " 8 1 33.19 614 + 615 43 -5.489000 7.558000 20.357000 53 S A 2 "SER " "NH " 1 1 <> 615 + 616 41 -7.350000 5.965000 21.664000 53 S A 2 "SER " "CH " 1 1 <> 616 + 617 41 -5.458000 5.335000 19.362000 53 S A 2 "SER " "CH12" 1 1 <> 617 + 618 41 -7.069000 5.993000 19.230000 53 S A 2 "SER " "CH23" 1 1 <> 618 + 619 42 -7.031000 3.698000 18.869000 53 S A 2 "SER " "OH " 1 1 <> 619 + 620 25 -4.242000 4.886000 22.090000 54 D A 2 "ASP " "N " 7 1 32.23 620 + 621 3 -3.447000 4.116000 23.052000 54 D A 2 "ASP " "CA " 6 1 31.96 621 + 622 2 -3.713000 4.503000 24.540000 54 D A 2 "ASP " "C " 6 1 32.03 622 + 623 15 -3.917000 3.642000 25.404000 54 D A 2 "ASP " "O " 8 1 32.37 623 + 624 3 -1.972000 4.306000 22.744000 54 D A 2 "ASP " "CB " 6 1 31.89 624 + 625 2 -1.566000 3.687000 21.438000 54 D A 2 "ASP " "CG " 6 1 30.1 625 + 626 15 -2.328000 2.897000 20.875000 54 D A 2 "ASP " "OD1 " 8 1 31.06 626 + 627 16 -0.471000 3.918000 20.908000 54 D A 2 "ASP " "OD2 " 8 1 33.35 627 + 628 43 -3.769000 5.393000 21.356000 54 D A 2 "ASP " "NH " 1 1 <> 628 + 629 41 -3.688000 3.061000 22.926000 54 D A 2 "ASP " "CH " 1 1 <> 629 + 630 41 -1.376000 3.877000 23.549000 54 D A 2 "ASP " "CH13" 1 1 <> 630 + 631 41 -1.740000 5.371000 22.728000 54 D A 2 "ASP " "CH22" 1 1 <> 631 + 632 42 -0.404000 3.429000 20.084000 54 D A 2 "ASP " "OH2 " 1 1 <> 632 + 633 25 -3.727000 5.804000 24.805000 55 A A 2 "ALA " "N " 7 1 30.87 633 + 634 3 -4.021000 6.378000 26.112000 55 A A 2 "ALA " "CA " 6 1 31.35 634 + 635 2 -5.445000 6.110000 26.693000 55 A A 2 "ALA " "C " 6 1 31.26 635 + 636 15 -5.638000 6.045000 27.929000 55 A A 2 "ALA " "O " 8 1 30.81 636 + 637 3 -3.732000 7.859000 26.069000 55 A A 2 "ALA " "CB " 6 1 30 637 + 638 43 -3.524000 6.471000 24.074000 55 A A 2 "ALA " "NH " 1 1 <> 638 + 639 41 -3.310000 5.941000 26.813000 55 A A 2 "ALA " "CH " 1 1 <> 639 + 640 41 -3.948000 8.300000 27.042000 55 A A 2 "ALA " "CH1 " 1 1 <> 640 + 641 41 -2.682000 8.018000 25.824000 55 A A 2 "ALA " "CH2 " 1 1 <> 641 + 642 41 -4.357000 8.330000 25.310000 55 A A 2 "ALA " "CH3 " 1 1 <> 642 + 643 25 -6.416000 5.961000 25.803000 56 L A 2 "LEU " "N " 7 1 31.33 643 + 644 3 -7.785000 5.658000 26.178000 56 L A 2 "LEU " "CA " 6 1 31.42 644 + 645 2 -7.917000 4.150000 26.427000 56 L A 2 "LEU " "C " 6 1 32.41 645 + 646 15 -8.601000 3.745000 27.357000 56 L A 2 "LEU " "O " 8 1 32.37 646 + 647 3 -8.710000 6.096000 25.052000 56 L A 2 "LEU " "CB " 6 1 31.64 647 + 648 3 -8.911000 7.598000 24.938000 56 L A 2 "LEU " "CG " 6 1 28.09 648 + 649 3 -9.420000 7.876000 23.563000 56 L A 2 "LEU " "CD1 " 6 1 25.84 649 + 650 3 -9.911000 8.022000 25.990000 56 L A 2 "LEU " "CD2 " 6 1 26.94 650 + 651 43 -6.217000 6.058000 24.818000 56 L A 2 "LEU " "NH " 1 1 <> 651 + 652 41 -8.040000 6.200000 27.089000 56 L A 2 "LEU " "CH " 1 1 <> 652 + 653 41 -9.679000 5.611000 25.171000 56 L A 2 "LEU " "CH13" 1 1 <> 653 + 654 41 -8.333000 5.710000 24.105000 56 L A 2 "LEU " "CH22" 1 1 <> 654 + 655 41 -7.964000 8.113000 25.096000 56 L A 2 "LEU " "CH " 1 1 <> 655 + 656 41 -9.577000 8.948000 23.443000 56 L A 2 "LEU " "CH11" 1 1 <> 656 + 657 41 -8.692000 7.531000 22.829000 56 L A 2 "LEU " "CH12" 1 1 <> 657 + 658 41 -10.364000 7.352000 23.411000 56 L A 2 "LEU " "CH13" 1 1 <> 658 + 659 41 -10.071000 9.098000 25.927000 56 L A 2 "LEU " "CH21" 1 1 <> 659 + 660 41 -10.856000 7.504000 25.824000 56 L A 2 "LEU " "CH22" 1 1 <> 660 + 661 41 -9.528000 7.770000 26.979000 56 L A 2 "LEU " "CH23" 1 1 <> 661 + 662 25 -7.222000 3.331000 25.618000 57 D A 2 "ASP " "N " 7 1 32.25 662 + 663 3 -7.119000 1.872000 25.872000 57 D A 2 "ASP " "CA " 6 1 32.38 663 + 664 2 -6.546000 1.602000 27.285000 57 D A 2 "ASP " "C " 6 1 33.47 664 + 665 15 -6.987000 0.664000 27.989000 57 D A 2 "ASP " "O " 8 1 32.03 665 + 666 3 -6.171000 1.173000 24.892000 57 D A 2 "ASP " "CB " 6 1 30.24 666 + 667 2 -6.735000 1.041000 23.489000 57 D A 2 "ASP " "CG " 6 1 32.48 667 + 668 15 -7.947000 1.312000 23.221000 57 D A 2 "ASP " "OD1 " 8 1 29.17 668 + 669 16 -5.970000 0.689000 22.578000 57 D A 2 "ASP " "OD2 " 8 1 29.91 669 + 670 43 -6.749000 3.704000 24.807000 57 D A 2 "ASP " "NH " 1 1 <> 670 + 671 41 -8.109000 1.424000 25.795000 57 D A 2 "ASP " "CH " 1 1 <> 671 + 672 41 -5.920000 0.184000 25.275000 57 D A 2 "ASP " "CH13" 1 1 <> 672 + 673 41 -5.227000 1.716000 24.853000 57 D A 2 "ASP " "CH22" 1 1 <> 673 + 674 42 -6.455000 0.647000 21.751000 57 D A 2 "ASP " "OH2 " 1 1 <> 674 + 675 25 -5.513000 2.377000 27.645000 58 K A 2 "LYS " "N " 7 1 33.71 675 + 676 3 -4.815000 2.171000 28.915000 58 K A 2 "LYS " "CA " 6 1 34.58 676 + 677 2 -5.720000 2.429000 30.103000 58 K A 2 "LYS " "C " 6 1 34.23 677 + 678 15 -5.817000 1.615000 31.005000 58 K A 2 "LYS " "O " 8 1 35.9 678 + 679 3 -3.560000 3.044000 28.997000 58 K A 2 "LYS " "CB " 6 1 34.28 679 + 680 3 -2.589000 2.486000 30.007000 58 K A 2 "LYS " "CG " 6 1 38.51 680 + 681 3 -1.189000 3.106000 29.938000 58 K A 2 "LYS " "CD " 6 1 42.9 681 + 682 3 -0.368000 2.602000 31.139000 58 K A 2 "LYS " "CE " 6 1 45.91 682 + 683 26 1.037000 3.136000 31.258000 58 K A 2 "LYS " "NZ " 7 1 49.59 683 + 684 43 -5.203000 3.120000 27.035000 58 K A 2 "LYS " "NH " 1 1 <> 684 + 685 41 -4.499000 1.129000 28.957000 58 K A 2 "LYS " "CH " 1 1 <> 685 + 686 41 -3.841000 4.057000 29.285000 58 K A 2 "LYS " "CH13" 1 1 <> 686 + 687 41 -3.082000 3.085000 28.018000 58 K A 2 "LYS " "CH22" 1 1 <> 687 + 688 41 -2.513000 1.406000 29.877000 58 K A 2 "LYS " "CH13" 1 1 <> 688 + 689 41 -2.994000 2.620000 31.010000 58 K A 2 "LYS " "CH22" 1 1 <> 689 + 690 41 -1.270000 4.192000 29.984000 58 K A 2 "LYS " "CH13" 1 1 <> 690 + 691 41 -0.702000 2.801000 29.012000 58 K A 2 "LYS " "CH22" 1 1 <> 691 + 692 41 -0.338000 1.513000 31.122000 58 K A 2 "LYS " "CH12" 1 1 <> 692 + 693 41 -0.912000 2.813000 32.060000 58 K A 2 "LYS " "CH23" 1 1 <> 693 + 694 43 1.479000 2.741000 32.076000 58 K A 2 "LYS " "NH1 " 1 1 <> 694 + 695 43 1.565000 2.883000 30.435000 58 K A 2 "LYS " "NH2 " 1 1 <> 695 + 696 25 -6.376000 3.574000 30.112000 59 I A 2 "ILE " "N " 7 1 34.44 696 + 697 3 -7.287000 3.883000 31.190000 59 I A 2 "ILE " "CA " 6 1 34.74 697 + 698 2 -8.453000 2.877000 31.275000 59 I A 2 "ILE " "C " 6 1 35.17 698 + 699 15 -8.777000 2.385000 32.386000 59 I A 2 "ILE " "O " 8 1 34.54 699 + 700 3 -7.722000 5.421000 31.197000 59 I A 2 "ILE " "CB " 6 1 35.05 700 + 701 3 -8.337000 5.815000 32.553000 59 I A 2 "ILE " "CG1 " 6 1 36.22 701 + 702 3 -8.685000 5.786000 30.068000 59 I A 2 "ILE " "CG2 " 6 1 30.98 702 + 703 3 -7.574000 5.357000 33.801000 59 I A 2 "ILE " "CD1 " 6 1 37.22 703 + 704 43 -6.242000 4.239000 29.363000 59 I A 2 "ILE " "NH " 1 1 <> 704 + 705 41 -6.713000 3.740000 32.105000 59 I A 2 "ILE " "CH " 1 1 <> 705 + 706 41 -6.819000 6.017000 31.062000 59 I A 2 "ILE " "CH " 1 1 <> 706 + 707 41 -9.362000 5.447000 32.603000 59 I A 2 "ILE " "CH13" 1 1 <> 707 + 708 41 -8.467000 6.897000 32.588000 59 I A 2 "ILE " "CH12" 1 1 <> 708 + 709 41 -8.938000 6.844000 30.134000 59 I A 2 "ILE " "CH21" 1 1 <> 709 + 710 41 -8.212000 5.585000 29.107000 59 I A 2 "ILE " "CH22" 1 1 <> 710 + 711 41 -9.593000 5.190000 30.157000 59 I A 2 "ILE " "CH23" 1 1 <> 711 + 712 41 -8.102000 5.692000 34.694000 59 I A 2 "ILE " "CH11" 1 1 <> 712 + 713 41 -7.506000 4.269000 33.807000 59 I A 2 "ILE " "CH12" 1 1 <> 713 + 714 41 -6.571000 5.783000 33.791000 59 I A 2 "ILE " "CH13" 1 1 <> 714 + 715 25 -9.032000 2.527000 30.124000 60 R A 2 "ARG " "N " 7 1 35.31 715 + 716 3 -10.097000 1.529000 30.087000 60 R A 2 "ARG " "CA " 6 1 36.3 716 + 717 2 -9.602000 0.196000 30.711000 60 R A 2 "ARG " "C " 6 1 36.98 717 + 718 15 -10.274000 -0.413000 31.567000 60 R A 2 "ARG " "O " 8 1 37.15 718 + 719 3 -10.552000 1.315000 28.658000 60 R A 2 "ARG " "CB " 6 1 36.17 719 + 720 3 -11.722000 0.353000 28.529000 60 R A 2 "ARG " "CG " 6 1 38.66 720 + 721 3 -12.198000 0.189000 27.099000 60 R A 2 "ARG " "CD " 6 1 44.64 721 + 722 25 -11.154000 -0.386000 26.240000 60 R A 2 "ARG " "NE " 7 1 50 722 + 723 2 -11.172000 -0.384000 24.901000 60 R A 2 "ARG " "CZ " 6 1 51.74 723 + 724 25 -12.199000 0.177000 24.252000 60 R A 2 "ARG " "NH1 " 7 1 52.19 724 + 725 25 -10.159000 -0.950000 24.218000 60 R A 2 "ARG " "NH2 " 7 1 49.51 725 + 726 43 -8.735000 2.955000 29.259000 60 R A 2 "ARG " "NH " 1 1 <> 726 + 727 41 -10.941000 1.896000 30.671000 60 R A 2 "ARG " "CH " 1 1 <> 727 + 728 41 -9.715000 0.949000 28.063000 60 R A 2 "ARG " "CH13" 1 1 <> 728 + 729 41 -10.822000 2.274000 28.217000 60 R A 2 "ARG " "CH22" 1 1 <> 729 + 730 41 -12.548000 0.703000 29.148000 60 R A 2 "ARG " "CH13" 1 1 <> 730 + 731 41 -11.437000 -0.620000 28.929000 60 R A 2 "ARG " "CH22" 1 1 <> 731 + 732 41 -12.499000 1.159000 26.704000 60 R A 2 "ARG " "CH12" 1 1 <> 732 + 733 41 -13.078000 -0.455000 27.081000 60 R A 2 "ARG " "CH23" 1 1 <> 733 + 734 43 -10.380000 -0.806000 26.734000 60 R A 2 "ARG " "NH " 1 1 <> 734 + 735 43 -12.217000 0.181000 23.242000 60 R A 2 "ARG " "NH11" 1 1 <> 735 + 736 43 -12.956000 0.597000 24.772000 60 R A 2 "ARG " "NH12" 1 1 <> 736 + 737 43 -10.169000 -0.950000 23.208000 60 R A 2 "ARG " "NH2 " 1 1 <> 737 + 738 25 -8.427000 -0.260000 30.308000 61 Y A 2 "TYR " "N " 7 1 36.5 738 + 739 3 -7.885000 -1.484000 30.877000 61 Y A 2 "TYR " "CA " 6 1 36.98 739 + 740 2 -7.650000 -1.406000 32.400000 61 Y A 2 "TYR " "C " 6 1 37.85 740 + 741 15 -8.094000 -2.280000 33.156000 61 Y A 2 "TYR " "O " 8 1 37.85 741 + 742 3 -6.598000 -1.853000 30.156000 61 Y A 2 "TYR " "CB " 6 1 37.23 742 + 743 2 -5.886000 -3.029000 30.778000 61 Y A 2 "TYR " "CG " 6 1 37.53 743 + 744 2 -6.355000 -4.321000 30.572000 61 Y A 2 "TYR " "CD1 " 6 1 34.85 744 + 745 2 -4.747000 -2.840000 31.599000 61 Y A 2 "TYR " "CD2 " 6 1 38.49 745 + 746 2 -5.713000 -5.403000 31.117000 61 Y A 2 "TYR " "CE1 " 6 1 35.22 746 + 747 2 -4.087000 -3.936000 32.177000 61 Y A 2 "TYR " "CE2 " 6 1 36.1 747 + 748 2 -4.585000 -5.218000 31.927000 61 Y A 2 "TYR " "CZ " 6 1 36.05 748 + 749 16 -3.959000 -6.352000 32.452000 61 Y A 2 "TYR " "OH " 8 1 38.54 749 + 750 43 -7.905000 0.242000 29.604000 61 Y A 2 "TYR " "NH " 1 1 <> 750 + 751 41 -8.606000 -2.281000 30.694000 61 Y A 2 "TYR " "CH " 1 1 <> 751 + 752 41 -5.931000 -0.991000 30.143000 61 Y A 2 "TYR " "CH13" 1 1 <> 752 + 753 41 -6.819000 -2.075000 29.112000 61 Y A 2 "TYR " "CH22" 1 1 <> 753 + 754 41 -7.239000 -4.486000 29.974000 61 Y A 2 "TYR " "CH1 " 1 1 <> 754 + 755 41 -4.376000 -1.843000 31.787000 61 Y A 2 "TYR " "CH2 " 1 1 <> 755 + 756 41 -6.077000 -6.401000 30.922000 61 Y A 2 "TYR " "CH1 " 1 1 <> 756 + 757 41 -3.217000 -3.777000 32.797000 61 Y A 2 "TYR " "CH2 " 1 1 <> 757 + 758 42 -3.206000 -6.085000 32.984000 61 Y A 2 "TYR " "OH " 1 1 <> 758 + 759 25 -6.968000 -0.354000 32.843000 62 E A 2 "GLU " "N " 7 1 37.96 759 + 760 3 -6.749000 -0.131000 34.262000 62 E A 2 "GLU " "CA " 6 1 39.5 760 + 761 2 -8.031000 -0.038000 35.116000 62 E A 2 "GLU " "C " 6 1 40.25 761 + 762 15 -8.022000 -0.390000 36.300000 62 E A 2 "GLU " "O " 8 1 40.1 762 + 763 3 -5.922000 1.131000 34.457000 62 E A 2 "GLU " "CB " 6 1 38.99 763 + 764 3 -4.425000 0.900000 34.521000 62 E A 2 "GLU " "CG " 6 1 41.81 764 + 765 2 -3.635000 2.173000 34.808000 62 E A 2 "GLU " "CD " 6 1 45.5 765 + 766 15 -4.122000 3.018000 35.589000 62 E A 2 "GLU " "OE1 " 8 1 47.05 766 + 767 16 -2.510000 2.345000 34.248000 62 E A 2 "GLU " "OE2 " 8 1 48.96 767 + 768 43 -6.588000 0.314000 32.188000 62 E A 2 "GLU " "NH " 1 1 <> 768 + 769 41 -6.163000 -0.969000 34.639000 62 E A 2 "GLU " "CH " 1 1 <> 769 + 770 41 -6.248000 1.639000 35.364000 62 E A 2 "GLU " "CH13" 1 1 <> 770 + 771 41 -6.145000 1.836000 33.656000 62 E A 2 "GLU " "CH22" 1 1 <> 771 + 772 41 -4.085000 0.467000 33.580000 62 E A 2 "GLU " "CH13" 1 1 <> 772 + 773 41 -4.206000 0.157000 35.288000 62 E A 2 "GLU " "CH22" 1 1 <> 773 + 774 42 -2.139000 3.186000 34.526000 62 E A 2 "GLU " "OH2 " 1 1 <> 774 + 775 25 -9.132000 0.416000 34.522000 63 S A 2 "SER " "N " 7 1 41.25 775 + 776 3 -10.392000 0.562000 35.280000 63 S A 2 "SER " "CA " 6 1 42.25 776 + 777 2 -11.178000 -0.722000 35.511000 63 S A 2 "SER " "C " 6 1 42.82 777 + 778 15 -12.075000 -0.743000 36.363000 63 S A 2 "SER " "O " 8 1 43.26 778 + 779 3 -11.310000 1.578000 34.645000 63 S A 2 "SER " "CB " 6 1 42.25 779 + 780 16 -11.722000 1.114000 33.357000 63 S A 2 "SER " "OG " 8 1 38.45 780 + 781 43 -9.112000 0.665000 33.543000 63 S A 2 "SER " "NH " 1 1 <> 781 + 782 41 -10.125000 0.949000 36.263000 63 S A 2 "SER " "CH " 1 1 <> 782 + 783 41 -10.783000 2.526000 34.538000 63 S A 2 "SER " "CH12" 1 1 <> 783 + 784 41 -12.187000 1.720000 35.277000 63 S A 2 "SER " "CH23" 1 1 <> 784 + 785 42 -12.306000 1.761000 32.955000 63 S A 2 "SER " "OH " 1 1 <> 785 + 786 25 -10.849000 -1.775000 34.756000 64 L A 2 "LEU " "N " 7 1 43.43 786 + 787 3 -11.424000 -3.108000 34.964000 64 L A 2 "LEU " "CA " 6 1 43.8 787 + 788 2 -11.062000 -3.661000 36.325000 64 L A 2 "LEU " "C " 6 1 44.35 788 + 789 15 -11.905000 -4.241000 36.996000 64 L A 2 "LEU " "O " 8 1 45.22 789 + 790 3 -10.945000 -4.074000 33.896000 64 L A 2 "LEU " "CB " 6 1 43.72 790 + 791 3 -11.345000 -3.651000 32.510000 64 L A 2 "LEU " "CG " 6 1 43.68 791 + 792 3 -10.838000 -4.689000 31.548000 64 L A 2 "LEU " "CD1 " 6 1 43.46 792 + 793 3 -12.867000 -3.536000 32.508000 64 L A 2 "LEU " "CD2 " 6 1 45.83 793 + 794 43 -10.180000 -1.670000 34.007000 64 L A 2 "LEU " "NH " 1 1 <> 794 + 795 41 -12.509000 -3.031000 34.899000 64 L A 2 "LEU " "CH " 1 1 <> 795 + 796 41 -11.344000 -5.067000 34.101000 64 L A 2 "LEU " "CH13" 1 1 <> 796 + 797 41 -9.860000 -4.163000 33.949000 64 L A 2 "LEU " "CH22" 1 1 <> 797 + 798 41 -10.901000 -2.683000 32.277000 64 L A 2 "LEU " "CH " 1 1 <> 798 + 799 41 -11.114000 -4.409000 30.531000 64 L A 2 "LEU " "CH11" 1 1 <> 799 + 800 41 -9.753000 -4.756000 31.624000 64 L A 2 "LEU " "CH12" 1 1 <> 800 + 801 41 -11.279000 -5.656000 31.790000 64 L A 2 "LEU " "CH13" 1 1 <> 801 + 802 41 -13.207000 -3.230000 31.519000 64 L A 2 "LEU " "CH21" 1 1 <> 802 + 803 41 -13.305000 -4.502000 32.760000 64 L A 2 "LEU " "CH22" 1 1 <> 803 + 804 41 -13.177000 -2.794000 33.244000 64 L A 2 "LEU " "CH23" 1 1 <> 804 + 805 25 -9.817000 -3.469000 36.739000 65 T A 2 "THR " "N " 7 1 44.84 805 + 806 3 -9.399000 -3.894000 38.063000 65 T A 2 "THR " "CA " 6 1 45.39 806 + 807 2 -9.380000 -2.751000 39.059000 65 T A 2 "THR " "C " 6 1 45.62 807 + 808 15 -8.930000 -2.922000 40.180000 65 T A 2 "THR " "O " 8 1 46.5 808 + 809 3 -8.017000 -4.538000 38.018000 65 T A 2 "THR " "CB " 6 1 45.83 809 + 810 16 -7.125000 -3.663000 37.318000 65 T A 2 "THR " "OG1 " 8 1 45.97 810 + 811 3 -8.022000 -5.846000 37.201000 65 T A 2 "THR " "CG2 " 6 1 45.46 811 + 812 43 -9.146000 -3.022000 36.131000 65 T A 2 "THR " "NH " 1 1 <> 812 + 813 41 -10.109000 -4.641000 38.418000 65 T A 2 "THR " "CH " 1 1 <> 813 + 814 41 -7.652000 -4.723000 39.028000 65 T A 2 "THR " "CH " 1 1 <> 814 + 815 42 -6.251000 -4.058000 37.283000 65 T A 2 "THR " "OH1 " 1 1 <> 815 + 816 41 -7.019000 -6.274000 37.193000 65 T A 2 "THR " "CH21" 1 1 <> 816 + 817 41 -8.715000 -6.555000 37.653000 65 T A 2 "THR " "CH22" 1 1 <> 817 + 818 41 -8.335000 -5.635000 36.178000 65 T A 2 "THR " "CH23" 1 1 <> 818 + 819 25 -9.846000 -1.574000 38.667000 66 D A 2 "ASP " "N " 7 1 45.97 819 + 820 3 -9.965000 -0.449000 39.614000 66 D A 2 "ASP " "CA " 6 1 45.63 820 + 821 2 -10.981000 0.576000 39.125000 66 D A 2 "ASP " "C " 6 1 45.33 821 + 822 15 -10.610000 1.625000 38.607000 66 D A 2 "ASP " "O " 8 1 44.22 822 + 823 3 -8.612000 0.226000 39.876000 66 D A 2 "ASP " "CB " 6 1 45.52 823 + 824 2 -8.668000 1.184000 41.037000 66 D A 2 "ASP " "CG " 6 1 47.02 824 + 825 15 -9.812000 1.476000 41.484000 66 D A 2 "ASP " "OD1 " 8 1 47.01 825 + 826 16 -7.632000 1.680000 41.581000 66 D A 2 "ASP " "OD2 " 8 1 47.88 826 + 827 43 -10.126000 -1.436000 37.707000 66 D A 2 "ASP " "NH " 1 1 <> 827 + 828 41 -10.326000 -0.849000 40.562000 66 D A 2 "ASP " "CH " 1 1 <> 828 + 829 41 -8.294000 0.760000 38.981000 66 D A 2 "ASP " "CH13" 1 1 <> 829 + 830 41 -7.858000 -0.537000 40.071000 66 D A 2 "ASP " "CH22" 1 1 <> 830 + 831 42 -7.894000 2.262000 42.298000 66 D A 2 "ASP " "OH2 " 1 1 <> 831 + 832 25 -12.266000 0.261000 39.270000 67 P A 2 "PRO " "N " 7 1 45.26 832 + 833 3 -13.334000 1.164000 38.818000 67 P A 2 "PRO " "CA " 6 1 45.3 833 + 834 2 -13.210000 2.634000 39.295000 67 P A 2 "PRO " "C " 6 1 44.71 834 + 835 15 -13.799000 3.512000 38.647000 67 P A 2 "PRO " "O " 8 1 44.53 835 + 836 3 -14.600000 0.476000 39.366000 67 P A 2 "PRO " "CB " 6 1 45.27 836 + 837 3 -14.242000 -0.975000 39.240000 67 P A 2 "PRO " "CG " 6 1 45.42 837 + 838 3 -12.822000 -0.984000 39.835000 67 P A 2 "PRO " "CD " 6 1 45.47 838 + 839 41 -13.369000 1.149000 37.729000 67 P A 2 "PRO " "CH " 1 1 <> 839 + 840 41 -15.441000 0.696000 38.708000 67 P A 2 "PRO " "CH13" 1 1 <> 840 + 841 41 -14.716000 0.726000 40.421000 67 P A 2 "PRO " "CH22" 1 1 <> 841 + 842 41 -14.189000 -1.239000 38.184000 67 P A 2 "PRO " "CH13" 1 1 <> 842 + 843 41 -14.901000 -1.562000 39.879000 67 P A 2 "PRO " "CH22" 1 1 <> 843 + 844 41 -12.888000 -0.886000 40.919000 67 P A 2 "PRO " "CH13" 1 1 <> 844 + 845 41 -12.272000 -1.835000 39.434000 67 P A 2 "PRO " "CH22" 1 1 <> 845 + 846 25 -12.458000 2.895000 40.374000 68 S A 2 "SER " "N " 7 1 44.27 846 + 847 3 -12.327000 4.272000 40.893000 68 S A 2 "SER " "CA " 6 1 44.04 847 + 848 2 -11.469000 5.186000 39.986000 68 S A 2 "SER " "C " 6 1 43.56 848 + 849 15 -11.565000 6.414000 40.037000 68 S A 2 "SER " "O " 8 1 43.51 849 + 850 3 -11.841000 4.290000 42.345000 68 S A 2 "SER " "CB " 6 1 43.71 850 + 851 16 -10.440000 4.092000 42.438000 68 S A 2 "SER " "OG " 8 1 45.4 851 + 852 43 -11.971000 2.145000 40.844000 68 S A 2 "SER " "NH " 1 1 <> 852 + 853 41 -13.331000 4.697000 40.898000 68 S A 2 "SER " "CH " 1 1 <> 853 + 854 41 -12.355000 3.512000 42.909000 68 S A 2 "SER " "CH12" 1 1 <> 854 + 855 41 -12.104000 5.243000 42.803000 68 S A 2 "SER " "CH23" 1 1 <> 855 + 856 42 -10.174000 4.110000 43.360000 68 S A 2 "SER " "OH " 1 1 <> 856 + 857 25 -10.661000 4.562000 39.135000 69 K A 2 "LYS " "N " 7 1 43.11 857 + 858 3 -9.876000 5.253000 38.109000 69 K A 2 "LYS " "CA " 6 1 42.44 858 + 859 2 -10.709000 6.073000 37.121000 69 K A 2 "LYS " "C " 6 1 41.75 859 + 860 15 -10.176000 6.995000 36.493000 69 K A 2 "LYS " "O " 8 1 41.95 860 + 861 3 -8.962000 4.268000 37.379000 69 K A 2 "LYS " "CB " 6 1 42.15 861 + 862 3 -7.660000 4.136000 38.129000 69 K A 2 "LYS " "CG " 6 1 43.58 862 + 863 3 -6.901000 2.887000 37.843000 69 K A 2 "LYS " "CD " 6 1 41.95 863 + 864 3 -5.696000 2.915000 38.737000 69 K A 2 "LYS " "CE " 6 1 37.82 864 + 865 26 -4.705000 2.022000 38.152000 69 K A 2 "LYS " "NZ " 7 1 39.79 865 + 866 43 -10.564000 3.558000 39.175000 69 K A 2 "LYS " "NH " 1 1 <> 866 + 867 41 -9.227000 5.956000 38.631000 69 K A 2 "LYS " "CH " 1 1 <> 867 + 868 41 -8.765000 4.634000 36.371000 69 K A 2 "LYS " "CH13" 1 1 <> 868 + 869 41 -9.449000 3.294000 37.323000 69 K A 2 "LYS " "CH22" 1 1 <> 869 + 870 41 -7.852000 4.204000 39.200000 69 K A 2 "LYS " "CH13" 1 1 <> 870 + 871 41 -7.030000 4.999000 37.913000 69 K A 2 "LYS " "CH22" 1 1 <> 871 + 872 41 -6.579000 2.889000 36.802000 69 K A 2 "LYS " "CH13" 1 1 <> 872 + 873 41 -7.517000 2.023000 38.093000 69 K A 2 "LYS " "CH22" 1 1 <> 873 + 874 41 -5.971000 2.553000 39.728000 69 K A 2 "LYS " "CH12" 1 1 <> 874 + 875 41 -5.295000 3.928000 38.773000 69 K A 2 "LYS " "CH23" 1 1 <> 875 + 876 43 -3.876000 2.015000 38.729000 69 K A 2 "LYS " "NH1 " 1 1 <> 876 + 877 43 -5.084000 1.088000 38.096000 69 K A 2 "LYS " "NH2 " 1 1 <> 877 + 878 25 -12.000000 5.757000 36.996000 70 L A 2 "LEU " "N " 7 1 40.49 878 + 879 3 -12.895000 6.543000 36.129000 70 L A 2 "LEU " "CA " 6 1 40.34 879 + 880 2 -13.701000 7.659000 36.858000 70 L A 2 "LEU " "C " 6 1 39.76 880 + 881 15 -14.513000 8.343000 36.234000 70 L A 2 "LEU " "O " 8 1 38.82 881 + 882 3 -13.822000 5.629000 35.319000 70 L A 2 "LEU " "CB " 6 1 39.45 882 + 883 3 -13.137000 4.848000 34.202000 70 L A 2 "LEU " "CG " 6 1 41.23 883 + 884 3 -14.137000 3.880000 33.503000 70 L A 2 "LEU " "CD1 " 6 1 41.48 884 + 885 3 -12.466000 5.773000 33.200000 70 L A 2 "LEU " "CD2 " 6 1 41.12 885 + 886 43 -12.378000 4.968000 37.500000 70 L A 2 "LEU " "NH " 1 1 <> 886 + 887 41 -12.255000 7.049000 35.406000 70 L A 2 "LEU " "CH " 1 1 <> 887 + 888 41 -14.635000 6.221000 34.899000 70 L A 2 "LEU " "CH13" 1 1 <> 888 + 889 41 -14.321000 4.932000 35.993000 70 L A 2 "LEU " "CH22" 1 1 <> 889 + 890 41 -12.357000 4.239000 34.659000 70 L A 2 "LEU " "CH " 1 1 <> 890 + 891 41 -13.623000 3.336000 32.711000 70 L A 2 "LEU " "CH11" 1 1 <> 891 + 892 41 -14.530000 3.173000 34.234000 70 L A 2 "LEU " "CH12" 1 1 <> 892 + 893 41 -14.959000 4.453000 33.075000 70 L A 2 "LEU " "CH13" 1 1 <> 893 + 894 41 -11.989000 5.180000 32.420000 70 L A 2 "LEU " "CH21" 1 1 <> 894 + 895 41 -13.213000 6.428000 32.752000 70 L A 2 "LEU " "CH22" 1 1 <> 895 + 896 41 -11.713000 6.376000 33.708000 70 L A 2 "LEU " "CH23" 1 1 <> 896 + 897 25 -13.462000 7.836000 38.163000 71 D A 2 "ASP " "N " 7 1 39.65 897 + 898 3 -14.099000 8.938000 38.897000 71 D A 2 "ASP " "CA " 6 1 40.16 898 + 899 2 -13.715000 10.304000 38.343000 71 D A 2 "ASP " "C " 6 1 40.41 899 + 900 15 -14.393000 11.297000 38.605000 71 D A 2 "ASP " "O " 8 1 39.9 900 + 901 3 -13.738000 8.920000 40.362000 71 D A 2 "ASP " "CB " 6 1 39.39 901 + 902 2 -14.237000 7.699000 41.077000 71 D A 2 "ASP " "CG " 6 1 40.1 902 + 903 15 -15.131000 6.967000 40.566000 71 D A 2 "ASP " "OD1 " 8 1 39 903 + 904 16 -13.760000 7.404000 42.187000 71 D A 2 "ASP " "OD2 " 8 1 38.79 904 + 905 43 -12.839000 7.209000 38.652000 71 D A 2 "ASP " "NH " 1 1 <> 905 + 906 41 -15.180000 8.826000 38.810000 71 D A 2 "ASP " "CH " 1 1 <> 906 + 907 41 -14.139000 9.811000 40.845000 71 D A 2 "ASP " "CH13" 1 1 <> 907 + 908 41 -12.655000 8.985000 40.469000 71 D A 2 "ASP " "CH22" 1 1 <> 908 + 909 42 -14.178000 6.604000 42.513000 71 D A 2 "ASP " "OH2 " 1 1 <> 909 + 910 25 -12.600000 10.355000 37.624000 72 S A 2 "SER " "N " 7 1 40.83 910 + 911 3 -12.159000 11.609000 36.983000 72 S A 2 "SER " "CA " 6 1 41.39 911 + 912 2 -12.871000 11.830000 35.622000 72 S A 2 "SER " "C " 6 1 41.77 912 + 913 15 -12.652000 12.857000 34.954000 72 S A 2 "SER " "O " 8 1 42.43 913 + 914 3 -10.631000 11.640000 36.849000 72 S A 2 "SER " "CB " 6 1 40.64 914 + 915 16 -10.116000 10.387000 36.435000 72 S A 2 "SER " "OG " 8 1 40.06 915 + 916 43 -12.036000 9.525000 37.507000 72 S A 2 "SER " "NH " 1 1 <> 916 + 917 41 -12.446000 12.430000 37.639000 72 S A 2 "SER " "CH " 1 1 <> 917 + 918 41 -10.189000 11.916000 37.806000 72 S A 2 "SER " "CH12" 1 1 <> 918 + 919 41 -10.346000 12.406000 36.128000 72 S A 2 "SER " "CH23" 1 1 <> 919 + 920 42 -9.160000 10.442000 36.362000 72 S A 2 "SER " "OH " 1 1 <> 920 + 921 25 -13.720000 10.866000 35.242000 73 G A 2 "GLY " "N " 7 1 41.29 921 + 922 3 -14.561000 10.975000 34.068000 73 G A 2 "GLY " "CA " 6 1 42.3 922 + 923 2 -14.724000 9.649000 33.343000 73 G A 2 "GLY " "C " 6 1 42.89 923 + 924 15 -13.729000 8.997000 33.001000 73 G A 2 "GLY " "O " 8 1 43.03 924 + 925 43 -13.794000 10.016000 35.783000 73 G A 2 "GLY " "NH " 1 1 <> 925 + 926 41 -14.137000 11.711000 33.385000 73 G A 2 "GLY " "CH13" 1 1 <> 926 + 927 41 -15.542000 11.352000 34.359000 73 G A 2 "GLY " "CH22" 1 1 <> 927 + 928 25 -15.973000 9.233000 33.123000 74 K A 2 "LYS " "N " 7 1 43.41 928 + 929 3 -16.242000 7.951000 32.451000 74 K A 2 "LYS " "CA " 6 1 44.15 929 + 930 2 -16.060000 7.989000 30.927000 74 K A 2 "LYS " "C " 6 1 42.66 930 + 931 15 -15.782000 6.963000 30.322000 74 K A 2 "LYS " "O " 8 1 41.79 931 + 932 3 -17.657000 7.426000 32.777000 74 K A 2 "LYS " "CB " 6 1 45.01 932 + 933 3 -17.943000 7.063000 34.268000 74 K A 2 "LYS " "CG " 6 1 50.94 933 + 934 3 -18.064000 5.520000 34.498000 74 K A 2 "LYS " "CD " 6 1 57.78 934 + 935 3 -17.970000 5.143000 36.004000 74 K A 2 "LYS " "CE " 6 1 60.07 935 + 936 26 -17.029000 3.997000 36.315000 74 K A 2 "LYS " "NZ " 7 1 60.6 936 + 937 43 -16.754000 9.801000 33.419000 74 K A 2 "LYS " "NH " 1 1 <> 937 + 938 41 -15.530000 7.225000 32.843000 74 K A 2 "LYS " "CH " 1 1 <> 938 + 939 41 -17.872000 6.561000 32.149000 74 K A 2 "LYS " "CH13" 1 1 <> 939 + 940 41 -18.396000 8.151000 32.436000 74 K A 2 "LYS " "CH22" 1 1 <> 940 + 941 41 -18.863000 7.550000 34.589000 74 K A 2 "LYS " "CH13" 1 1 <> 941 + 942 41 -17.147000 7.462000 34.897000 74 K A 2 "LYS " "CH22" 1 1 <> 942 + 943 41 -17.275000 5.008000 33.946000 74 K A 2 "LYS " "CH13" 1 1 <> 943 + 944 41 -19.013000 5.167000 34.094000 74 K A 2 "LYS " "CH22" 1 1 <> 944 + 945 41 -18.965000 4.904000 36.379000 74 K A 2 "LYS " "CH12" 1 1 <> 945 + 946 41 -17.672000 6.021000 36.578000 74 K A 2 "LYS " "CH23" 1 1 <> 946 + 947 43 -17.030000 3.821000 37.309000 74 K A 2 "LYS " "NH1 " 1 1 <> 947 + 948 43 -17.335000 3.168000 35.826000 74 K A 2 "LYS " "NH2 " 1 1 <> 948 + 949 25 -16.267000 9.156000 30.305000 75 E A 2 "GLU " "N " 7 1 41.75 949 + 950 3 -16.387000 9.240000 28.835000 75 E A 2 "GLU " "CA " 6 1 40.72 950 + 951 2 -15.010000 9.097000 28.175000 75 E A 2 "GLU " "C " 6 1 39.42 951 + 952 15 -14.088000 9.788000 28.544000 75 E A 2 "GLU " "O " 8 1 39.22 952 + 953 3 -17.049000 10.557000 28.379000 75 E A 2 "GLU " "CB " 6 1 41.31 953 + 954 3 -18.508000 10.756000 28.802000 75 E A 2 "GLU " "CG " 6 1 42.91 954 + 955 2 -18.671000 11.494000 30.122000 75 E A 2 "GLU " "CD " 6 0.3 44.13 955 + 956 15 -17.651000 11.856000 30.769000 75 E A 2 "GLU " "OE1 " 8 0.3 43.63 956 + 957 16 -19.841000 11.714000 30.512000 75 E A 2 "GLU " "OE2 " 8 0.3 45.36 957 + 958 43 -16.345000 10.008000 30.842000 75 E A 2 "GLU " "NH " 1 1 <> 958 + 959 41 -17.012000 8.413000 28.498000 75 E A 2 "GLU " "CH " 1 1 <> 959 + 960 41 -16.974000 10.640000 27.295000 75 E A 2 "GLU " "CH13" 1 1 <> 960 + 961 41 -16.454000 11.399000 28.732000 75 E A 2 "GLU " "CH22" 1 1 <> 961 + 962 41 -19.001000 9.786000 28.867000 75 E A 2 "GLU " "CH13" 1 1 <> 962 + 963 41 -19.041000 11.294000 28.019000 75 E A 2 "GLU " "CH22" 1 1 <> 963 + 964 42 -19.817000 12.182000 31.350000 75 E A 2 "GLU " "OH2 " 1 1 <> 964 + 965 25 -14.885000 8.184000 27.219000 76 L A 2 "LEU " "N " 7 1 37.7 965 + 966 3 -13.623000 7.925000 26.538000 76 L A 2 "LEU " "CA " 6 1 36.02 966 + 967 2 -13.737000 8.359000 25.086000 76 L A 2 "LEU " "C " 6 1 35.19 967 + 968 15 -14.388000 7.698000 24.269000 76 L A 2 "LEU " "O " 8 1 35.54 968 + 969 3 -13.254000 6.440000 26.650000 76 L A 2 "LEU " "CB " 6 1 35.61 969 + 970 3 -13.163000 5.879000 28.078000 76 L A 2 "LEU " "CG " 6 1 34.97 970 + 971 3 -12.631000 4.438000 28.084000 76 L A 2 "LEU " "CD1 " 6 1 31.83 971 + 972 3 -12.295000 6.784000 28.907000 76 L A 2 "LEU " "CD2 " 6 1 35.05 972 + 973 43 -15.685000 7.635000 26.937000 76 L A 2 "LEU " "NH " 1 1 <> 973 + 974 41 -12.842000 8.515000 27.017000 76 L A 2 "LEU " "CH " 1 1 <> 974 + 975 41 -12.311000 6.264000 26.133000 76 L A 2 "LEU " "CH13" 1 1 <> 975 + 976 41 -13.966000 5.848000 26.076000 76 L A 2 "LEU " "CH22" 1 1 <> 976 + 977 41 -14.164000 5.876000 28.509000 76 L A 2 "LEU " "CH " 1 1 <> 977 + 978 41 -12.580000 4.073000 29.110000 76 L A 2 "LEU " "CH11" 1 1 <> 978 + 979 41 -13.300000 3.801000 27.505000 76 L A 2 "LEU " "CH12" 1 1 <> 979 + 980 41 -11.635000 4.416000 27.641000 76 L A 2 "LEU " "CH13" 1 1 <> 980 + 981 41 -12.226000 6.392000 29.922000 76 L A 2 "LEU " "CH21" 1 1 <> 981 + 982 41 -11.298000 6.834000 28.469000 76 L A 2 "LEU " "CH22" 1 1 <> 982 + 983 41 -12.731000 7.783000 28.933000 76 L A 2 "LEU " "CH23" 1 1 <> 983 + 984 25 -13.110000 9.469000 24.755000 77 H A 2 "HIS " "N " 7 1 34.1 984 + 985 3 -13.318000 10.064000 23.436000 77 H A 2 "HIS " "CA " 6 1 34.39 985 + 986 2 -12.158000 10.958000 23.070000 77 H A 2 "HIS " "C " 6 1 32.87 986 + 987 15 -11.280000 11.187000 23.900000 77 H A 2 "HIS " "O " 8 1 31.92 987 + 988 3 -14.638000 10.859000 23.377000 77 H A 2 "HIS " "CB " 6 1 34.53 988 + 989 2 -14.659000 12.084000 24.252000 77 H A 2 "HIS " "CG " 6 1 39.68 989 + 990 31 -15.382000 12.154000 25.425000 77 H A 2 "HIS " "ND1 " 7 1 44.18 990 + 991 2 -14.055000 13.288000 24.120000 77 H A 2 "HIS " "CD2 " 6 1 44.19 991 + 992 2 -15.226000 13.346000 25.968000 77 H A 2 "HIS " "CE1 " 6 1 44.17 992 + 993 29 -14.412000 14.048000 25.205000 77 H A 2 "HIS " "NE2 " 7 1 44.85 993 + 994 43 -12.484000 9.911000 25.413000 77 H A 2 "HIS " "NH " 1 1 <> 994 + 995 41 -13.372000 9.259000 22.703000 77 H A 2 "HIS " "CH " 1 1 <> 995 + 996 41 -15.466000 10.205000 23.651000 77 H A 2 "HIS " "CH13" 1 1 <> 996 + 997 41 -14.840000 11.148000 22.346000 77 H A 2 "HIS " "CH22" 1 1 <> 997 + 998 43 -15.919000 11.357000 25.736000 77 H A 2 "HIS " "NH1 " 1 1 <> 998 + 999 41 -13.428000 13.487000 23.263000 77 H A 2 "HIS " "CH2 " 1 1 <> 999 + 1000 41 -15.734000 13.590000 26.889000 77 H A 2 "HIS " "CH1 " 1 1 <> 1000 + 1001 25 -12.183000 11.404000 21.804000 78 I A 2 "ILE " "N " 7 1 31.74 1001 + 1002 3 -11.198000 12.268000 21.135000 78 I A 2 "ILE " "CA " 6 1 31.07 1002 + 1003 2 -11.940000 13.434000 20.447000 78 I A 2 "ILE " "C " 6 1 30.97 1003 + 1004 15 -12.913000 13.210000 19.702000 78 I A 2 "ILE " "O " 8 1 31.27 1004 + 1005 3 -10.390000 11.480000 20.069000 78 I A 2 "ILE " "CB " 6 1 30.07 1005 + 1006 3 -9.774000 10.231000 20.682000 78 I A 2 "ILE " "CG1 " 6 1 28.92 1006 + 1007 3 -9.306000 12.413000 19.399000 78 I A 2 "ILE " "CG2 " 6 1 30.85 1007 + 1008 3 -8.808000 9.494000 19.751000 78 I A 2 "ILE " "CD1 " 6 1 24.55 1008 + 1009 43 -12.945000 11.147000 21.193000 78 I A 2 "ILE " "NH " 1 1 <> 1009 + 1010 41 -10.511000 12.671000 21.879000 78 I A 2 "ILE " "CH " 1 1 <> 1010 + 1011 41 -11.084000 11.163000 19.291000 78 I A 2 "ILE " "CH " 1 1 <> 1011 + 1012 41 -10.568000 9.551000 20.991000 78 I A 2 "ILE " "CH13" 1 1 <> 1012 + 1013 41 -9.255000 10.498000 21.603000 78 I A 2 "ILE " "CH12" 1 1 <> 1013 + 1014 41 -8.748000 11.846000 18.654000 78 I A 2 "ILE " "CH21" 1 1 <> 1014 + 1015 41 -9.800000 13.257000 18.917000 78 I A 2 "ILE " "CH22" 1 1 <> 1015 + 1016 41 -8.621000 12.781000 20.163000 78 I A 2 "ILE " "CH23" 1 1 <> 1016 + 1017 41 -8.411000 8.616000 20.260000 78 I A 2 "ILE " "CH11" 1 1 <> 1017 + 1018 41 -9.337000 9.183000 18.850000 78 I A 2 "ILE " "CH12" 1 1 <> 1018 + 1019 41 -7.987000 10.158000 19.479000 78 I A 2 "ILE " "CH13" 1 1 <> 1019 + 1020 25 -11.485000 14.664000 20.709000 79 N A 2 "ASN " "N " 7 1 30.81 1020 + 1021 3 -11.982000 15.892000 20.057000 79 N A 2 "ASN " "CA " 6 1 30.4 1021 + 1022 2 -10.856000 16.530000 19.254000 79 N A 2 "ASN " "C " 6 1 30.53 1022 + 1023 15 -9.712000 16.578000 19.736000 79 N A 2 "ASN " "O " 8 1 29.49 1023 + 1024 3 -12.489000 16.908000 21.102000 79 N A 2 "ASN " "CB " 6 1 30.27 1024 + 1025 2 -13.711000 16.388000 21.892000 79 N A 2 "ASN " "CG " 6 1 29.32 1025 + 1026 15 -13.930000 16.755000 23.067000 79 N A 2 "ASN " "OD1 " 8 1 30.35 1026 + 1027 25 -14.531000 15.563000 21.238000 79 N A 2 "ASN " "ND2 " 7 1 23.92 1027 + 1028 43 -10.753000 14.797000 21.393000 79 N A 2 "ASN " "NH " 1 1 <> 1028 + 1029 41 -12.799000 15.634000 19.384000 79 N A 2 "ASN " "CH " 1 1 <> 1029 + 1030 41 -12.751000 17.841000 20.603000 79 N A 2 "ASN " "CH13" 1 1 <> 1030 + 1031 41 -11.683000 17.146000 21.796000 79 N A 2 "ASN " "CH22" 1 1 <> 1031 + 1032 43 -15.347000 15.190000 21.701000 79 N A 2 "ASN " "NH21" 1 1 <> 1032 + 1033 43 -14.335000 15.312000 20.280000 79 N A 2 "ASN " "NH22" 1 1 <> 1033 + 1034 25 -11.173000 16.925000 18.020000 80 L A 2 "LEU " "N " 7 1 29.67 1034 + 1035 3 -10.290000 17.741000 17.181000 80 L A 2 "LEU " "CA " 6 1 30.31 1035 + 1036 2 -10.841000 19.134000 17.086000 80 L A 2 "LEU " "C " 6 1 29.86 1036 + 1037 15 -11.939000 19.343000 16.628000 80 L A 2 "LEU " "O " 8 1 30.62 1037 + 1038 3 -10.071000 17.132000 15.781000 80 L A 2 "LEU " "CB " 6 1 30 1038 + 1039 3 -9.792000 15.629000 15.767000 80 L A 2 "LEU " "CG " 6 1 30.48 1039 + 1040 3 -9.898000 15.086000 14.356000 80 L A 2 "LEU " "CD1 " 6 1 33.98 1040 + 1041 3 -8.468000 15.282000 16.425000 80 L A 2 "LEU " "CD2 " 6 1 27.7 1041 + 1042 43 -12.062000 16.662000 17.618000 80 L A 2 "LEU " "NH " 1 1 <> 1042 + 1043 41 -9.320000 17.799000 17.675000 80 L A 2 "LEU " "CH " 1 1 <> 1043 + 1044 41 -9.254000 17.655000 15.284000 80 L A 2 "LEU " "CH13" 1 1 <> 1044 + 1045 41 -10.939000 17.344000 15.156000 80 L A 2 "LEU " "CH22" 1 1 <> 1045 + 1046 41 -10.577000 15.152000 16.354000 80 L A 2 "LEU " "CH " 1 1 <> 1046 + 1047 41 -9.697000 14.015000 14.362000 80 L A 2 "LEU " "CH11" 1 1 <> 1047 + 1048 41 -10.902000 15.264000 13.972000 80 L A 2 "LEU " "CH12" 1 1 <> 1048 + 1049 41 -9.171000 15.588000 13.717000 80 L A 2 "LEU " "CH13" 1 1 <> 1049 + 1050 41 -8.316000 14.203000 16.390000 80 L A 2 "LEU " "CH21" 1 1 <> 1050 + 1051 41 -7.657000 15.780000 15.895000 80 L A 2 "LEU " "CH22" 1 1 <> 1051 + 1052 41 -8.480000 15.613000 17.463000 80 L A 2 "LEU " "CH23" 1 1 <> 1052 + 1053 25 -10.085000 20.093000 17.572000 81 I A 2 "ILE " "N " 7 1 31.05 1053 + 1054 3 -10.567000 21.455000 17.673000 81 I A 2 "ILE " "CA " 6 1 31.18 1054 + 1055 2 -9.667000 22.425000 16.918000 81 I A 2 "ILE " "C " 6 1 31.79 1055 + 1056 15 -8.612000 22.791000 17.443000 81 I A 2 "ILE " "O " 8 1 31.57 1056 + 1057 3 -10.654000 21.915000 19.155000 81 I A 2 "ILE " "CB " 6 1 31.53 1057 + 1058 3 -11.371000 20.871000 20.002000 81 I A 2 "ILE " "CG1 " 6 1 29.58 1058 + 1059 3 -11.338000 23.371000 19.262000 81 I A 2 "ILE " "CG2 " 6 1 30.56 1059 + 1060 3 -11.437000 21.238000 21.430000 81 I A 2 "ILE " "CD1 " 6 1 29.19 1060 + 1061 43 -9.147000 19.887000 17.884000 81 I A 2 "ILE " "NH " 1 1 <> 1061 + 1062 41 -11.565000 21.501000 17.238000 81 I A 2 "ILE " "CH " 1 1 <> 1062 + 1063 41 -9.635000 22.002000 19.533000 81 I A 2 "ILE " "CH " 1 1 <> 1063 + 1064 41 -10.866000 19.911000 19.898000 81 I A 2 "ILE " "CH13" 1 1 <> 1064 + 1065 41 -12.381000 20.725000 19.619000 81 I A 2 "ILE " "CH12" 1 1 <> 1065 + 1066 41 -11.389000 23.673000 20.308000 81 I A 2 "ILE " "CH21" 1 1 <> 1066 + 1067 41 -10.743000 24.094000 18.704000 81 I A 2 "ILE " "CH22" 1 1 <> 1067 + 1068 41 -12.345000 23.331000 18.847000 81 I A 2 "ILE " "CH23" 1 1 <> 1068 + 1069 41 -11.959000 20.457000 21.983000 81 I A 2 "ILE " "CH11" 1 1 <> 1069 + 1070 41 -10.427000 21.349000 21.824000 81 I A 2 "ILE " "CH12" 1 1 <> 1070 + 1071 41 -11.974000 22.180000 21.539000 81 I A 2 "ILE " "CH13" 1 1 <> 1071 + 1072 25 -10.126000 22.903000 15.745000 82 P A 2 "PRO " "N " 7 1 31.73 1072 + 1073 3 -9.431000 23.946000 15.007000 82 P A 2 "PRO " "CA " 6 1 32.5 1073 + 1074 2 -9.836000 25.338000 15.508000 82 P A 2 "PRO " "C " 6 1 33.34 1074 + 1075 15 -10.987000 25.587000 15.850000 82 P A 2 "PRO " "O " 8 1 33.79 1075 + 1076 3 -9.958000 23.749000 13.567000 82 P A 2 "PRO " "CB " 6 1 32.23 1076 + 1077 3 -11.246000 23.110000 13.712000 82 P A 2 "PRO " "CG " 6 1 30.8 1077 + 1078 3 -11.376000 22.523000 15.065000 82 P A 2 "PRO " "CD " 6 1 31.35 1078 + 1079 41 -8.351000 23.809000 15.054000 82 P A 2 "PRO " "CH " 1 1 <> 1079 + 1080 41 -9.285000 23.087000 13.023000 82 P A 2 "PRO " "CH13" 1 1 <> 1080 + 1081 41 -10.088000 24.722000 13.093000 82 P A 2 "PRO " "CH22" 1 1 <> 1081 + 1082 41 -11.347000 22.324000 12.964000 82 P A 2 "PRO " "CH13" 1 1 <> 1082 + 1083 41 -12.036000 23.846000 13.558000 82 P A 2 "PRO " "CH22" 1 1 <> 1083 + 1084 41 -12.220000 22.983000 15.578000 82 P A 2 "PRO " "CH13" 1 1 <> 1084 + 1085 41 -11.427000 21.437000 14.984000 82 P A 2 "PRO " "CH22" 1 1 <> 1085 + 1086 25 -8.881000 26.249000 15.519000 83 N A 2 "ASN " "N " 7 1 35.03 1086 + 1087 3 -9.155000 27.645000 15.822000 83 N A 2 "ASN " "CA " 6 1 35.6 1087 + 1088 2 -8.323000 28.591000 14.965000 83 N A 2 "ASN " "C " 6 1 37.12 1088 + 1089 15 -7.127000 28.813000 15.260000 83 N A 2 "ASN " "O " 8 1 35.4 1089 + 1090 3 -8.912000 27.967000 17.283000 83 N A 2 "ASN " "CB " 6 1 35.41 1090 + 1091 2 -9.417000 29.374000 17.651000 83 N A 2 "ASN " "CG " 6 1 34.27 1091 + 1092 15 -9.060000 30.353000 17.010000 83 N A 2 "ASN " "OD1 " 8 1 31.65 1092 + 1093 25 -10.255000 29.459000 18.675000 83 N A 2 "ASN " "ND2 " 7 1 28.51 1093 + 1094 43 -7.928000 25.984000 15.313000 83 N A 2 "ASN " "NH " 1 1 <> 1094 + 1095 41 -10.207000 27.835000 15.607000 83 N A 2 "ASN " "CH " 1 1 <> 1095 + 1096 41 -7.846000 27.897000 17.497000 83 N A 2 "ASN " "CH13" 1 1 <> 1096 + 1097 41 -9.414000 27.227000 17.906000 83 N A 2 "ASN " "CH22" 1 1 <> 1097 + 1098 43 -10.617000 30.358000 18.958000 83 N A 2 "ASN " "NH21" 1 1 <> 1098 + 1099 43 -10.532000 28.624000 19.172000 83 N A 2 "ASN " "NH22" 1 1 <> 1099 + 1100 25 -8.972000 29.185000 13.951000 84 K A 2 "LYS " "N " 7 1 38.95 1100 + 1101 3 -8.268000 30.013000 12.955000 84 K A 2 "LYS " "CA " 6 1 41.47 1101 + 1102 2 -7.704000 31.248000 13.591000 84 K A 2 "LYS " "C " 6 1 42.83 1102 + 1103 15 -6.645000 31.712000 13.194000 84 K A 2 "LYS " "O " 8 1 43.63 1103 + 1104 3 -9.155000 30.393000 11.757000 84 K A 2 "LYS " "CB " 6 1 41.23 1104 + 1105 3 -9.184000 29.350000 10.611000 84 K A 2 "LYS " "CG " 6 1 44.12 1105 + 1106 3 -10.564000 29.203000 9.966000 84 K A 2 "LYS " "CD " 6 1 49.13 1106 + 1107 3 -10.617000 28.047000 8.968000 84 K A 2 "LYS " "CE " 6 1 52.34 1107 + 1108 26 -10.127000 28.466000 7.603000 84 K A 2 "LYS " "NZ " 7 1 56.34 1108 + 1109 43 -9.971000 29.071000 13.855000 84 K A 2 "LYS " "NH " 1 1 <> 1109 + 1110 41 -7.431000 29.428000 12.573000 84 K A 2 "LYS " "CH " 1 1 <> 1110 + 1111 41 -8.832000 31.356000 11.360000 84 K A 2 "LYS " "CH13" 1 1 <> 1111 + 1112 41 -10.172000 30.575000 12.105000 84 K A 2 "LYS " "CH22" 1 1 <> 1112 + 1113 41 -8.858000 28.383000 10.994000 84 K A 2 "LYS " "CH13" 1 1 <> 1113 + 1114 41 -8.456000 29.629000 9.849000 84 K A 2 "LYS " "CH22" 1 1 <> 1114 + 1115 41 -10.828000 30.131000 9.460000 84 K A 2 "LYS " "CH13" 1 1 <> 1115 + 1116 41 -11.312000 29.046000 10.743000 84 K A 2 "LYS " "CH22" 1 1 <> 1116 + 1117 41 -11.641000 27.682000 8.890000 84 K A 2 "LYS " "CH12" 1 1 <> 1117 + 1118 41 -10.006000 27.222000 9.335000 84 K A 2 "LYS " "CH23" 1 1 <> 1118 + 1119 43 -10.176000 27.680000 6.971000 84 K A 2 "LYS " "NH1 " 1 1 <> 1119 + 1120 43 -10.706000 29.215000 7.252000 84 K A 2 "LYS " "NH2 " 1 1 <> 1120 + 1121 25 -8.405000 31.761000 14.594000 85 Q A 2 "GLN " "N " 7 1 45.03 1121 + 1122 3 -8.030000 32.999000 15.250000 85 Q A 2 "GLN " "CA " 6 1 47.16 1122 + 1123 2 -6.741000 32.870000 16.076000 85 Q A 2 "GLN " "C " 6 1 47.17 1123 + 1124 15 -5.938000 33.818000 16.095000 85 Q A 2 "GLN " "O " 8 1 48.23 1124 + 1125 3 -9.191000 33.552000 16.094000 85 Q A 2 "GLN " "CB " 6 1 48.76 1125 + 1126 3 -8.828000 34.813000 16.938000 85 Q A 2 "GLN " "CG " 6 1 54.54 1126 + 1127 2 -10.051000 35.563000 17.516000 85 Q A 2 "GLN " "CD " 6 1 62.05 1127 + 1128 15 -11.154000 34.993000 17.665000 85 Q A 2 "GLN " "OE1 " 8 1 64.41 1128 + 1129 25 -9.849000 36.843000 17.849000 85 Q A 2 "GLN " "NE2 " 7 1 63.26 1129 + 1130 43 -9.232000 31.287000 14.926000 85 Q A 2 "GLN " "NH " 1 1 <> 1130 + 1131 41 -7.833000 33.728000 14.464000 85 Q A 2 "GLN " "CH " 1 1 <> 1131 + 1132 41 -9.561000 32.769000 16.756000 85 Q A 2 "GLN " "CH13" 1 1 <> 1132 + 1133 41 -10.033000 33.784000 15.442000 85 Q A 2 "GLN " "CH22" 1 1 <> 1133 + 1134 41 -8.239000 35.498000 16.329000 85 Q A 2 "GLN " "CH13" 1 1 <> 1134 + 1135 41 -8.164000 34.524000 17.752000 85 Q A 2 "GLN " "CH22" 1 1 <> 1135 + 1136 43 -10.606000 37.391000 18.232000 85 Q A 2 "GLN " "NH21" 1 1 <> 1136 + 1137 43 -8.939000 37.262000 17.717000 85 Q A 2 "GLN " "NH22" 1 1 <> 1137 + 1138 25 -6.534000 31.733000 16.757000 86 D A 2 "ASP " "N " 7 1 46 1138 + 1139 3 -5.255000 31.500000 17.432000 86 D A 2 "ASP " "CA " 6 1 44.5 1139 + 1140 2 -4.287000 30.742000 16.552000 86 D A 2 "ASP " "C " 6 1 42.71 1140 + 1141 15 -3.134000 30.577000 16.949000 86 D A 2 "ASP " "O " 8 1 43.18 1141 + 1142 3 -5.395000 30.725000 18.747000 86 D A 2 "ASP " "CB " 6 1 45.11 1142 + 1143 2 -6.498000 31.248000 19.629000 86 D A 2 "ASP " "CG " 6 1 47.2 1143 + 1144 15 -6.769000 32.476000 19.638000 86 D A 2 "ASP " "OD1 " 8 1 49.02 1144 + 1145 16 -7.149000 30.479000 20.357000 86 D A 2 "ASP " "OD2 " 8 1 48.46 1145 + 1146 43 -7.261000 31.034000 16.806000 86 D A 2 "ASP " "NH " 1 1 <> 1146 + 1147 41 -4.813000 32.470000 17.659000 86 D A 2 "ASP " "CH " 1 1 <> 1147 + 1148 41 -4.450000 30.760000 19.290000 86 D A 2 "ASP " "CH13" 1 1 <> 1148 + 1149 41 -5.574000 29.672000 18.529000 86 D A 2 "ASP " "CH22" 1 1 <> 1149 + 1150 42 -7.806000 30.980000 20.846000 86 D A 2 "ASP " "OH2 " 1 1 <> 1150 + 1151 25 -4.767000 30.270000 15.392000 87 R A 2 "ARG " "N " 7 1 40.15 1151 + 1152 3 -4.039000 29.371000 14.499000 87 R A 2 "ARG " "CA " 6 1 37.33 1152 + 1153 2 -3.599000 28.097000 15.208000 87 R A 2 "ARG " "C " 6 1 35.73 1153 + 1154 15 -2.431000 27.764000 15.190000 87 R A 2 "ARG " "O " 8 1 34.16 1154 + 1155 3 -2.813000 30.073000 13.913000 87 R A 2 "ARG " "CB " 6 1 38.17 1155 + 1156 3 -2.439000 29.588000 12.535000 87 R A 2 "ARG " "CG " 6 1 39.09 1156 + 1157 3 -1.024000 29.781000 12.216000 87 R A 2 "ARG " "CD " 6 1 42.06 1157 + 1158 25 -0.749000 31.111000 11.680000 87 R A 2 "ARG " "NE " 7 1 46.02 1158 + 1159 2 0.454000 31.713000 11.756000 87 R A 2 "ARG " "CZ " 6 1 50.34 1159 + 1160 25 1.503000 31.117000 12.350000 87 R A 2 "ARG " "NH1 " 7 1 48.86 1160 + 1161 25 0.614000 32.921000 11.229000 87 R A 2 "ARG " "NH2 " 7 1 51.64 1161 + 1162 43 -5.692000 30.534000 15.084000 87 R A 2 "ARG " "NH " 1 1 <> 1162 + 1163 41 -4.700000 29.095000 13.678000 87 R A 2 "ARG " "CH " 1 1 <> 1163 + 1164 41 -1.965000 29.941000 14.585000 87 R A 2 "ARG " "CH13" 1 1 <> 1164 + 1165 41 -2.992000 31.148000 13.882000 87 R A 2 "ARG " "CH22" 1 1 <> 1165 + 1166 41 -3.051000 30.101000 11.793000 87 R A 2 "ARG " "CH13" 1 1 <> 1166 + 1167 41 -2.690000 28.531000 12.443000 87 R A 2 "ARG " "CH22" 1 1 <> 1167 + 1168 41 -0.709000 29.027000 11.494000 87 R A 2 "ARG " "CH12" 1 1 <> 1168 + 1169 41 -0.425000 29.621000 13.113000 87 R A 2 "ARG " "CH23" 1 1 <> 1169 + 1170 43 -1.522000 31.582000 11.233000 87 R A 2 "ARG " "NH " 1 1 <> 1170 + 1171 43 2.394000 31.590000 12.394000 87 R A 2 "ARG " "NH11" 1 1 <> 1171 + 1172 43 1.399000 30.196000 12.752000 87 R A 2 "ARG " "NH12" 1 1 <> 1172 + 1173 43 1.512000 33.380000 11.281000 87 R A 2 "ARG " "NH2 " 1 1 <> 1173 + 1174 25 -4.532000 27.404000 15.850000 88 T A 2 "THR " "N " 7 1 34.17 1174 + 1175 3 -4.198000 26.208000 16.584000 88 T A 2 "THR " "CA " 6 1 33.25 1175 + 1176 2 -5.071000 25.080000 16.134000 88 T A 2 "THR " "C " 6 1 33.12 1176 + 1177 15 -6.222000 25.298000 15.786000 88 T A 2 "THR " "O " 8 1 33.74 1177 + 1178 3 -4.362000 26.385000 18.114000 88 T A 2 "THR " "CB " 6 1 33.32 1178 + 1179 16 -5.691000 26.811000 18.436000 88 T A 2 "THR " "OG1 " 8 1 34.95 1179 + 1180 3 -3.407000 27.504000 18.719000 88 T A 2 "THR " "CG2 " 6 1 30.84 1180 + 1181 43 -5.494000 27.712000 15.829000 88 T A 2 "THR " "NH " 1 1 <> 1181 + 1182 41 -3.160000 25.950000 16.373000 88 T A 2 "THR " "CH " 1 1 <> 1182 + 1183 41 -4.160000 25.435000 18.609000 88 T A 2 "THR " "CH " 1 1 <> 1183 + 1184 42 -5.773000 26.915000 19.387000 88 T A 2 "THR " "OH1 " 1 1 <> 1184 + 1185 41 -3.570000 27.579000 19.794000 88 T A 2 "THR " "CH21" 1 1 <> 1185 + 1186 41 -2.368000 27.238000 18.527000 88 T A 2 "THR " "CH22" 1 1 <> 1186 + 1187 41 -3.628000 28.463000 18.251000 88 T A 2 "THR " "CH23" 1 1 <> 1187 + 1188 25 -4.511000 23.877000 16.144000 89 L A 2 "LEU " "N " 7 1 31.54 1188 + 1189 3 -5.302000 22.663000 16.097000 89 L A 2 "LEU " "CA " 6 1 30.69 1189 + 1190 2 -5.020000 21.895000 17.387000 89 L A 2 "LEU " "C " 6 1 30.4 1190 + 1191 15 -3.863000 21.645000 17.743000 89 L A 2 "LEU " "O " 8 1 30.38 1191 + 1192 3 -4.961000 21.815000 14.858000 89 L A 2 "LEU " "CB " 6 1 29.98 1192 + 1193 3 -5.700000 20.488000 14.716000 89 L A 2 "LEU " "CG " 6 1 28.41 1193 + 1194 3 -7.168000 20.789000 14.482000 89 L A 2 "LEU " "CD1 " 6 1 24.6 1194 + 1195 3 -5.094000 19.660000 13.594000 89 L A 2 "LEU " "CD2 " 6 1 25.29 1195 + 1196 43 -3.506000 23.788000 16.185000 89 L A 2 "LEU " "NH " 1 1 <> 1196 + 1197 41 -6.359000 22.929000 16.066000 89 L A 2 "LEU " "CH " 1 1 <> 1197 + 1198 41 -3.887000 21.632000 14.833000 89 L A 2 "LEU " "CH13" 1 1 <> 1198 + 1199 41 -5.119000 22.412000 13.960000 89 L A 2 "LEU " "CH22" 1 1 <> 1199 + 1200 41 -5.603000 19.934000 15.649000 89 L A 2 "LEU " "CH " 1 1 <> 1200 + 1201 41 -7.719000 19.854000 14.377000 89 L A 2 "LEU " "CH11" 1 1 <> 1201 + 1202 41 -7.564000 21.350000 15.328000 89 L A 2 "LEU " "CH12" 1 1 <> 1202 + 1203 41 -7.278000 21.379000 13.572000 89 L A 2 "LEU " "CH13" 1 1 <> 1203 + 1204 41 -5.633000 18.717000 13.506000 89 L A 2 "LEU " "CH21" 1 1 <> 1204 + 1205 41 -5.168000 20.209000 12.655000 89 L A 2 "LEU " "CH22" 1 1 <> 1205 + 1206 41 -4.046000 19.460000 13.815000 89 L A 2 "LEU " "CH23" 1 1 <> 1206 + 1207 25 -6.083000 21.525000 18.090000 90 T A 2 "THR " "N " 7 1 30.29 1207 + 1208 3 -5.952000 20.884000 19.378000 90 T A 2 "THR " "CA " 6 1 29.11 1208 + 1209 2 -6.561000 19.516000 19.292000 90 T A 2 "THR " "C " 6 1 29.05 1209 + 1210 15 -7.641000 19.328000 18.711000 90 T A 2 "THR " "O " 8 1 27.7 1210 + 1211 3 -6.609000 21.730000 20.448000 90 T A 2 "THR " "CB " 6 1 29.37 1211 + 1212 16 -5.934000 23.009000 20.565000 90 T A 2 "THR " "OG1 " 8 1 31.77 1212 + 1213 3 -6.428000 21.089000 21.828000 90 T A 2 "THR " "CG2 " 6 1 29.36 1213 + 1214 43 -7.011000 21.690000 17.727000 90 T A 2 "THR " "NH " 1 1 <> 1214 + 1215 41 -4.892000 20.782000 19.613000 90 T A 2 "THR " "CH " 1 1 <> 1215 + 1216 41 -7.667000 21.873000 20.228000 90 T A 2 "THR " "CH " 1 1 <> 1216 + 1217 42 -6.360000 23.535000 21.246000 90 T A 2 "THR " "OH1 " 1 1 <> 1217 + 1218 41 -6.907000 21.711000 22.584000 90 T A 2 "THR " "CH21" 1 1 <> 1218 + 1219 41 -6.883000 20.099000 21.832000 90 T A 2 "THR " "CH22" 1 1 <> 1219 + 1220 41 -5.365000 21.000000 22.051000 90 T A 2 "THR " "CH23" 1 1 <> 1220 + 1221 25 -5.802000 18.553000 19.790000 91 I A 2 "ILE " "N " 7 1 29.52 1221 + 1222 3 -6.188000 17.123000 19.840000 91 I A 2 "ILE " "CA " 6 1 30.06 1222 + 1223 2 -6.407000 16.774000 21.304000 91 I A 2 "ILE " "C " 6 1 29.7 1223 + 1224 15 -5.451000 16.667000 22.082000 91 I A 2 "ILE " "O " 8 1 28.21 1224 + 1225 3 -5.098000 16.181000 19.208000 91 I A 2 "ILE " "CB " 6 1 29.94 1225 + 1226 3 -4.952000 16.462000 17.697000 91 I A 2 "ILE " "CG1 " 6 1 30.98 1226 + 1227 3 -5.443000 14.685000 19.457000 91 I A 2 "ILE " "CG2 " 6 1 28.84 1227 + 1228 3 -4.133000 17.719000 17.365000 91 I A 2 "ILE " "CD1 " 6 1 30.04 1228 + 1229 43 -4.892000 18.772000 20.170000 91 I A 2 "ILE " "NH " 1 1 <> 1229 + 1230 41 -7.126000 16.991000 19.301000 91 I A 2 "ILE " "CH " 1 1 <> 1230 + 1231 41 -4.143000 16.395000 19.688000 91 I A 2 "ILE " "CH " 1 1 <> 1231 + 1232 41 -5.942000 16.547000 17.248000 91 I A 2 "ILE " "CH13" 1 1 <> 1232 + 1233 41 -4.500000 15.597000 17.211000 91 I A 2 "ILE " "CH12" 1 1 <> 1233 + 1234 41 -4.674000 14.055000 19.010000 91 I A 2 "ILE " "CH21" 1 1 <> 1234 + 1235 41 -5.489000 14.496000 20.529000 91 I A 2 "ILE " "CH22" 1 1 <> 1235 + 1236 41 -6.408000 14.454000 19.006000 91 I A 2 "ILE " "CH23" 1 1 <> 1236 + 1237 41 -4.079000 17.843000 16.283000 91 I A 2 "ILE " "CH11" 1 1 <> 1237 + 1238 41 -4.612000 18.593000 17.807000 91 I A 2 "ILE " "CH12" 1 1 <> 1238 + 1239 41 -3.126000 17.614000 17.769000 91 I A 2 "ILE " "CH13" 1 1 <> 1239 + 1240 25 -7.684000 16.619000 21.634000 92 V A 2 "VAL " "N " 7 1 29.94 1240 + 1241 3 -8.151000 16.358000 22.994000 92 V A 2 "VAL " "CA " 6 1 30.84 1241 + 1242 2 -8.593000 14.906000 23.215000 92 V A 2 "VAL " "C " 6 1 30.34 1242 + 1243 15 -9.399000 14.341000 22.432000 92 V A 2 "VAL " "O " 8 1 29.2 1243 + 1244 3 -9.358000 17.261000 23.353000 92 V A 2 "VAL " "CB " 6 1 30.96 1244 + 1245 3 -9.722000 17.109000 24.873000 92 V A 2 "VAL " "CG1 " 6 1 31.17 1245 + 1246 3 -9.062000 18.718000 22.979000 92 V A 2 "VAL " "CG2 " 6 1 31.08 1246 + 1247 43 -8.400000 16.680000 20.924000 92 V A 2 "VAL " "NH " 1 1 <> 1247 + 1248 41 -7.338000 16.579000 23.685000 92 V A 2 "VAL " "CH " 1 1 <> 1248 + 1249 41 -10.214000 16.929000 22.766000 92 V A 2 "VAL " "CH " 1 1 <> 1249 + 1250 41 -10.572000 17.750000 25.109000 92 V A 2 "VAL " "CH11" 1 1 <> 1250 + 1251 41 -9.980000 16.071000 25.083000 92 V A 2 "VAL " "CH12" 1 1 <> 1251 + 1252 41 -8.867000 17.401000 25.483000 92 V A 2 "VAL " "CH13" 1 1 <> 1252 + 1253 41 -9.918000 19.341000 23.237000 92 V A 2 "VAL " "CH21" 1 1 <> 1253 + 1254 41 -8.185000 19.063000 23.526000 92 V A 2 "VAL " "CH22" 1 1 <> 1254 + 1255 41 -8.872000 18.787000 21.908000 92 V A 2 "VAL " "CH23" 1 1 <> 1255 + 1256 25 -8.130000 14.323000 24.328000 93 D A 2 "ASP " "N " 7 1 30.35 1256 + 1257 3 -8.598000 12.987000 24.702000 93 D A 2 "ASP " "CA " 6 1 29.22 1257 + 1258 2 -8.859000 12.887000 26.196000 93 D A 2 "ASP " "C " 6 1 30.13 1258 + 1259 15 -8.323000 13.688000 26.973000 93 D A 2 "ASP " "O " 8 1 30.11 1259 + 1260 3 -7.653000 11.885000 24.170000 93 D A 2 "ASP " "CB " 6 1 29 1260 + 1261 2 -6.321000 11.848000 24.882000 93 D A 2 "ASP " "CG " 6 1 28.03 1261 + 1262 15 -6.301000 11.431000 26.053000 93 D A 2 "ASP " "OD1 " 8 1 24.05 1262 + 1263 16 -5.250000 12.211000 24.343000 93 D A 2 "ASP " "OD2 " 8 1 29.23 1263 + 1264 43 -7.459000 14.805000 24.909000 93 D A 2 "ASP " "NH " 1 1 <> 1264 + 1265 41 -9.558000 12.842000 24.206000 93 D A 2 "ASP " "CH " 1 1 <> 1265 + 1266 41 -7.489000 12.033000 23.103000 93 D A 2 "ASP " "CH13" 1 1 <> 1266 + 1267 41 -8.140000 10.914000 24.263000 93 D A 2 "ASP " "CH22" 1 1 <> 1267 + 1268 42 -4.527000 12.107000 24.966000 93 D A 2 "ASP " "OH2 " 1 1 <> 1268 + 1269 25 -9.694000 11.926000 26.612000 94 T A 2 "THR " "N " 7 1 29.86 1269 + 1270 3 -9.865000 11.653000 28.074000 94 T A 2 "THR " "CA " 6 1 29.49 1270 + 1271 2 -9.213000 10.336000 28.485000 94 T A 2 "THR " "C " 6 1 29.69 1271 + 1272 15 -9.776000 9.534000 29.275000 94 T A 2 "THR " "O " 8 1 28.79 1272 + 1273 3 -11.336000 11.624000 28.404000 94 T A 2 "THR " "CB " 6 1 29.93 1273 + 1274 16 -11.973000 10.692000 27.504000 94 T A 2 "THR " "OG1 " 8 1 28.44 1274 + 1275 3 -11.967000 12.969000 28.023000 94 T A 2 "THR " "CG2 " 6 1 27.4 1275 + 1276 43 -10.212000 11.381000 25.938000 94 T A 2 "THR " "NH " 1 1 <> 1276 + 1277 41 -9.398000 12.462000 28.636000 94 T A 2 "THR " "CH " 1 1 <> 1277 + 1278 41 -11.515000 11.370000 29.449000 94 T A 2 "THR " "CH " 1 1 <> 1278 + 1279 42 -12.913000 10.655000 27.694000 94 T A 2 "THR " "OH1 " 1 1 <> 1279 + 1280 41 -13.031000 12.952000 28.260000 94 T A 2 "THR " "CH21" 1 1 <> 1280 + 1281 41 -11.483000 13.769000 28.583000 94 T A 2 "THR " "CH22" 1 1 <> 1281 + 1282 41 -11.836000 13.143000 26.955000 94 T A 2 "THR " "CH23" 1 1 <> 1282 + 1283 25 -8.019000 10.121000 27.934000 95 G A 2 "GLY " "N " 7 1 29.89 1283 + 1284 3 -7.232000 8.922000 28.183000 95 G A 2 "GLY " "CA " 6 1 30.11 1284 + 1285 2 -6.444000 9.029000 29.473000 95 G A 2 "GLY " "C " 6 1 30.79 1285 + 1286 15 -6.666000 9.931000 30.276000 95 G A 2 "GLY " "O " 8 1 31.33 1286 + 1287 43 -7.620000 10.808000 27.310000 95 G A 2 "GLY " "NH " 1 1 <> 1287 + 1288 41 -6.546000 8.759000 27.352000 95 G A 2 "GLY " "CH13" 1 1 <> 1288 + 1289 41 -7.894000 8.058000 28.233000 95 G A 2 "GLY " "CH22" 1 1 <> 1289 + 1290 25 -5.501000 8.125000 29.677000 96 I A 2 "ILE " "N " 7 1 30.13 1290 + 1291 3 -4.841000 8.026000 30.981000 96 I A 2 "ILE " "CA " 6 1 29.89 1291 + 1292 2 -4.055000 9.285000 31.467000 96 I A 2 "ILE " "C " 6 1 30.56 1292 + 1293 15 -3.865000 9.484000 32.669000 96 I A 2 "ILE " "O " 8 1 30.05 1293 + 1294 3 -3.932000 6.766000 31.010000 96 I A 2 "ILE " "CB " 6 1 28.78 1294 + 1295 3 -3.578000 6.400000 32.452000 96 I A 2 "ILE " "CG1 " 6 1 28.35 1295 + 1296 3 -2.705000 6.940000 30.078000 96 I A 2 "ILE " "CG2 " 6 1 26.75 1296 + 1297 3 -3.514000 4.919000 32.637000 96 I A 2 "ILE " "CD1 " 6 1 27.67 1297 + 1298 43 -5.232000 7.498000 28.932000 96 I A 2 "ILE " "NH " 1 1 <> 1298 + 1299 41 -5.630000 7.854000 31.713000 96 I A 2 "ILE " "CH " 1 1 <> 1299 + 1300 41 -4.521000 5.941000 30.609000 96 I A 2 "ILE " "CH " 1 1 <> 1300 + 1301 41 -4.326000 6.818000 33.126000 96 I A 2 "ILE " "CH13" 1 1 <> 1301 + 1302 41 -2.615000 6.840000 32.712000 96 I A 2 "ILE " "CH12" 1 1 <> 1302 + 1303 41 -2.087000 6.043000 30.119000 96 I A 2 "ILE " "CH21" 1 1 <> 1303 + 1304 41 -3.045000 7.100000 29.055000 96 I A 2 "ILE " "CH22" 1 1 <> 1304 + 1305 41 -2.119000 7.799000 30.404000 96 I A 2 "ILE " "CH23" 1 1 <> 1305 + 1306 41 -3.260000 4.692000 33.673000 96 I A 2 "ILE " "CH11" 1 1 <> 1306 + 1307 41 -4.482000 4.480000 32.396000 96 I A 2 "ILE " "CH12" 1 1 <> 1307 + 1308 41 -2.753000 4.502000 31.977000 96 I A 2 "ILE " "CH13" 1 1 <> 1308 + 1309 25 -3.592000 10.108000 30.530000 97 G A 2 "GLY " "N " 7 1 30.51 1309 + 1310 3 -2.804000 11.268000 30.882000 97 G A 2 "GLY " "CA " 6 1 31.17 1310 + 1311 2 -1.380000 10.888000 31.210000 97 G A 2 "GLY " "C " 6 1 31.3 1311 + 1312 15 -0.982000 9.715000 31.168000 97 G A 2 "GLY " "O " 8 1 31.22 1312 + 1313 43 -3.790000 9.927000 29.556000 97 G A 2 "GLY " "NH " 1 1 <> 1313 + 1314 41 -3.254000 11.765000 31.741000 97 G A 2 "GLY " "CH13" 1 1 <> 1314 + 1315 41 -2.809000 11.975000 30.053000 97 G A 2 "GLY " "CH22" 1 1 <> 1315 + 1316 25 -0.606000 11.917000 31.507000 98 M A 2 "MET " "N " 7 1 32.17 1316 + 1317 3 0.796000 11.757000 31.864000 98 M A 2 "MET " "CA " 6 1 32.59 1317 + 1318 2 1.130000 12.458000 33.188000 98 M A 2 "MET " "C " 6 1 32.77 1318 + 1319 15 0.589000 13.545000 33.523000 98 M A 2 "MET " "O " 8 1 32.69 1319 + 1320 3 1.692000 12.283000 30.735000 98 M A 2 "MET " "CB " 6 1 32.78 1320 + 1321 3 1.514000 11.608000 29.411000 98 M A 2 "MET " "CG " 6 1 31.24 1321 + 1322 49 2.323000 12.442000 28.046000 98 M A 2 "MET " "SD " 16 1 28.77 1322 + 1323 3 1.031000 13.622000 27.487000 98 M A 2 "MET " "CE " 6 1 31.02 1323 + 1324 43 -0.983000 12.854000 31.491000 98 M A 2 "MET " "NH " 1 1 <> 1324 + 1325 41 0.995000 10.692000 31.985000 98 M A 2 "MET " "CH " 1 1 <> 1325 + 1326 41 2.736000 12.209000 31.040000 98 M A 2 "MET " "CH13" 1 1 <> 1326 + 1327 41 1.532000 13.355000 30.617000 98 M A 2 "MET " "CH22" 1 1 <> 1327 + 1328 41 0.450000 11.511000 29.195000 98 M A 2 "MET " "CH12" 1 1 <> 1328 + 1329 41 1.880000 10.583000 29.476000 98 M A 2 "MET " "CH23" 1 1 <> 1329 + 1330 41 1.407000 14.201000 26.644000 98 M A 2 "MET " "CH1 " 1 1 <> 1330 + 1331 41 0.142000 13.070000 27.180000 98 M A 2 "MET " "CH2 " 1 1 <> 1331 + 1332 41 0.775000 14.296000 28.305000 98 M A 2 "MET " "CH3 " 1 1 <> 1332 + 1333 25 2.017000 11.826000 33.950000 99 T A 2 "THR " "N " 7 1 31.94 1333 + 1334 3 2.559000 12.422000 35.159000 99 T A 2 "THR " "CA " 6 1 31.55 1334 + 1335 2 3.748000 13.343000 34.874000 99 T A 2 "THR " "C " 6 1 31.87 1335 + 1336 15 4.315000 13.336000 33.807000 99 T A 2 "THR " "O " 8 1 32.42 1336 + 1337 3 3.029000 11.333000 36.098000 99 T A 2 "THR " "CB " 6 1 31.35 1337 + 1338 16 4.060000 10.569000 35.443000 99 T A 2 "THR " "OG1 " 8 1 29.95 1338 + 1339 3 1.922000 10.373000 36.360000 99 T A 2 "THR " "CG2 " 6 1 29.87 1339 + 1340 43 2.335000 10.902000 33.695000 99 T A 2 "THR " "NH " 1 1 <> 1340 + 1341 41 1.775000 12.999000 35.651000 99 T A 2 "THR " "CH " 1 1 <> 1341 + 1342 41 3.398000 11.760000 37.030000 99 T A 2 "THR " "CH " 1 1 <> 1342 + 1343 42 4.366000 9.874000 36.030000 99 T A 2 "THR " "OH1 " 1 1 <> 1343 + 1344 41 2.270000 9.593000 37.037000 99 T A 2 "THR " "CH21" 1 1 <> 1344 + 1345 41 1.083000 10.900000 36.814000 99 T A 2 "THR " "CH22" 1 1 <> 1345 + 1346 41 1.601000 9.922000 35.421000 99 T A 2 "THR " "CH23" 1 1 <> 1346 + 1347 25 4.156000 14.113000 35.870000 100 K A 2 "LYS " "N " 7 1 32.74 1347 + 1348 3 5.352000 14.949000 35.737000 100 K A 2 "LYS " "CA " 6 1 32.19 1348 + 1349 2 6.595000 14.147000 35.351000 100 K A 2 "LYS " "C " 6 1 31.69 1349 + 1350 15 7.406000 14.598000 34.515000 100 K A 2 "LYS " "O " 8 1 28.97 1350 + 1351 3 5.615000 15.698000 37.037000 100 K A 2 "LYS " "CB " 6 1 32.39 1351 + 1352 3 6.605000 16.814000 36.869000 100 K A 2 "LYS " "CG " 6 1 35.27 1352 + 1353 3 6.949000 17.449000 38.166000 100 K A 2 "LYS " "CD " 6 1 38.51 1353 + 1354 3 7.612000 18.775000 37.919000 100 K A 2 "LYS " "CE " 6 1 44.24 1354 + 1355 26 8.458000 19.196000 39.123000 100 K A 2 "LYS " "NZ " 7 1 48.05 1355 + 1356 43 3.641000 14.131000 36.739000 100 K A 2 "LYS " "NH " 1 1 <> 1356 + 1357 41 5.166000 15.684000 34.954000 100 K A 2 "LYS " "CH " 1 1 <> 1357 + 1358 41 5.981000 15.000000 37.790000 100 K A 2 "LYS " "CH13" 1 1 <> 1358 + 1359 41 4.677000 16.100000 37.419000 100 K A 2 "LYS " "CH22" 1 1 <> 1359 + 1360 41 6.193000 17.565000 36.195000 100 K A 2 "LYS " "CH13" 1 1 <> 1360 + 1361 41 7.511000 16.428000 36.403000 100 K A 2 "LYS " "CH22" 1 1 <> 1361 + 1362 41 7.629000 16.801000 38.719000 100 K A 2 "LYS " "CH13" 1 1 <> 1362 + 1363 41 6.040000 17.600000 38.748000 100 K A 2 "LYS " "CH22" 1 1 <> 1363 + 1364 41 6.851000 19.531000 37.728000 100 K A 2 "LYS " "CH12" 1 1 <> 1364 + 1365 41 8.247000 18.704000 37.036000 100 K A 2 "LYS " "CH23" 1 1 <> 1365 + 1366 43 8.893000 20.088000 38.934000 100 K A 2 "LYS " "NH1 " 1 1 <> 1366 + 1367 43 7.868000 19.276000 39.939000 100 K A 2 "LYS " "NH2 " 1 1 <> 1367 + 1368 25 6.759000 12.965000 35.970000 101 A A 2 "ALA " "N " 7 1 31.85 1368 + 1369 3 7.930000 12.114000 35.642000 101 A A 2 "ALA " "CA " 6 1 32.04 1369 + 1370 2 7.895000 11.615000 34.195000 101 A A 2 "ALA " "C " 6 1 31.89 1370 + 1371 15 8.939000 11.452000 33.558000 101 A A 2 "ALA " "O " 8 1 32.04 1371 + 1372 3 8.074000 10.940000 36.625000 101 A A 2 "ALA " "CB " 6 1 32.36 1372 + 1373 43 6.086000 12.657000 36.657000 101 A A 2 "ALA " "NH " 1 1 <> 1373 + 1374 41 8.820000 12.735000 35.748000 101 A A 2 "ALA " "CH " 1 1 <> 1374 + 1375 41 8.942000 10.341000 36.351000 101 A A 2 "ALA " "CH1 " 1 1 <> 1375 + 1376 41 8.204000 11.326000 37.636000 101 A A 2 "ALA " "CH2 " 1 1 <> 1376 + 1377 41 7.178000 10.320000 36.585000 101 A A 2 "ALA " "CH3 " 1 1 <> 1377 + 1378 25 6.692000 11.390000 33.663000 102 D A 2 "ASP " "N " 7 1 32.01 1378 + 1379 3 6.552000 11.081000 32.231000 102 D A 2 "ASP " "CA " 6 1 31.31 1379 + 1380 2 7.180000 12.200000 31.396000 102 D A 2 "ASP " "C " 6 1 31.61 1380 + 1381 15 8.089000 11.982000 30.543000 102 D A 2 "ASP " "O " 8 1 30.22 1381 + 1382 3 5.061000 10.939000 31.874000 102 D A 2 "ASP " "CB " 6 1 31.2 1382 + 1383 2 4.483000 9.533000 32.222000 102 D A 2 "ASP " "CG " 6 1 31.42 1383 + 1384 15 5.273000 8.543000 32.326000 102 D A 2 "ASP " "OD1 " 8 1 27.47 1384 + 1385 16 3.245000 9.344000 32.398000 102 D A 2 "ASP " "OD2 " 8 1 30.01 1385 + 1386 43 5.867000 11.431000 34.244000 102 D A 2 "ASP " "NH " 1 1 <> 1386 + 1387 41 7.063000 10.143000 32.015000 102 D A 2 "ASP " "CH " 1 1 <> 1387 + 1388 41 4.923000 11.134000 30.810000 102 D A 2 "ASP " "CH13" 1 1 <> 1388 + 1389 41 4.489000 11.705000 32.397000 102 D A 2 "ASP " "CH22" 1 1 <> 1389 + 1390 42 3.088000 8.419000 32.602000 102 D A 2 "ASP " "OH2 " 1 1 <> 1390 + 1391 25 6.673000 13.409000 31.676000 103 L A 2 "LEU " "N " 7 1 31.91 1391 + 1392 3 6.946000 14.622000 30.902000 103 L A 2 "LEU " "CA " 6 1 32.01 1392 + 1393 2 8.420000 14.960000 30.897000 103 L A 2 "LEU " "C " 6 1 32.5 1393 + 1394 15 8.948000 15.292000 29.858000 103 L A 2 "LEU " "O " 8 1 31.59 1394 + 1395 3 6.138000 15.816000 31.430000 103 L A 2 "LEU " "CB " 6 1 30.99 1395 + 1396 3 4.643000 15.846000 31.222000 103 L A 2 "LEU " "CG " 6 1 31.7 1396 + 1397 3 4.014000 17.161000 31.840000 103 L A 2 "LEU " "CD1 " 6 1 26.35 1397 + 1398 3 4.295000 15.610000 29.705000 103 L A 2 "LEU " "CD2 " 6 1 30.45 1398 + 1399 43 6.057000 13.527000 32.468000 103 L A 2 "LEU " "NH " 1 1 <> 1399 + 1400 41 6.640000 14.439000 29.872000 103 L A 2 "LEU " "CH " 1 1 <> 1400 + 1401 41 6.569000 16.738000 31.039000 103 L A 2 "LEU " "CH13" 1 1 <> 1401 + 1402 41 6.352000 15.948000 32.491000 103 L A 2 "LEU " "CH22" 1 1 <> 1402 + 1403 41 4.228000 15.005000 31.777000 103 L A 2 "LEU " "CH " 1 1 <> 1403 + 1404 41 2.936000 17.160000 31.678000 103 L A 2 "LEU " "CH11" 1 1 <> 1404 + 1405 41 4.220000 17.195000 32.910000 103 L A 2 "LEU " "CH12" 1 1 <> 1405 + 1406 41 4.452000 18.035000 31.359000 103 L A 2 "LEU " "CH13" 1 1 <> 1406 + 1407 41 3.213000 15.635000 29.572000 103 L A 2 "LEU " "CH21" 1 1 <> 1407 + 1408 41 4.753000 16.393000 29.101000 103 L A 2 "LEU " "CH22" 1 1 <> 1408 + 1409 41 4.677000 14.639000 29.391000 103 L A 2 "LEU " "CH23" 1 1 <> 1409 + 1410 25 9.058000 14.875000 32.068000 104 I A 2 "ILE " "N " 7 1 34.39 1410 + 1411 3 10.440000 15.319000 32.264000 104 I A 2 "ILE " "CA " 6 1 35.25 1411 + 1412 2 11.432000 14.213000 31.945000 104 I A 2 "ILE " "C " 6 1 37.2 1412 + 1413 15 12.410000 14.458000 31.203000 104 I A 2 "ILE " "O " 8 1 38.13 1413 + 1414 3 10.628000 15.831000 33.700000 104 I A 2 "ILE " "CB " 6 1 35 1414 + 1415 3 9.816000 17.117000 33.872000 104 I A 2 "ILE " "CG1 " 6 1 34.37 1415 + 1416 3 12.139000 15.988000 34.072000 104 I A 2 "ILE " "CG2 " 6 1 34.75 1416 + 1417 3 9.688000 17.565000 35.260000 104 I A 2 "ILE " "CD1 " 6 1 33.14 1417 + 1418 43 8.586000 14.489000 32.873000 104 I A 2 "ILE " "NH " 1 1 <> 1418 + 1419 41 10.628000 16.148000 31.582000 104 I A 2 "ILE " "CH " 1 1 <> 1419 + 1420 41 10.203000 15.084000 34.371000 104 I A 2 "ILE " "CH " 1 1 <> 1420 + 1421 41 8.823000 16.977000 33.445000 104 I A 2 "ILE " "CH13" 1 1 <> 1421 + 1422 41 10.266000 17.911000 33.276000 104 I A 2 "ILE " "CH12" 1 1 <> 1422 + 1423 41 12.226000 16.352000 35.096000 104 I A 2 "ILE " "CH21" 1 1 <> 1423 + 1424 41 12.637000 15.022000 33.987000 104 I A 2 "ILE " "CH22" 1 1 <> 1424 + 1425 41 12.609000 16.699000 33.393000 104 I A 2 "ILE " "CH23" 1 1 <> 1425 + 1426 41 9.099000 18.482000 35.294000 104 I A 2 "ILE " "CH11" 1 1 <> 1426 + 1427 41 9.191000 16.793000 35.847000 104 I A 2 "ILE " "CH12" 1 1 <> 1427 + 1428 41 10.678000 17.755000 35.674000 104 I A 2 "ILE " "CH13" 1 1 <> 1428 + 1429 25 11.182000 13.003000 32.476000 105 N A 2 "ASN " "N " 7 1 38.64 1429 + 1430 3 12.106000 11.877000 32.298000 105 N A 2 "ASN " "CA " 6 1 39.37 1430 + 1431 2 11.653000 10.646000 31.511000 105 N A 2 "ASN " "C " 6 1 38.65 1431 + 1432 15 12.294000 10.288000 30.522000 105 N A 2 "ASN " "O " 8 1 36.93 1432 + 1433 3 12.609000 11.390000 33.652000 105 N A 2 "ASN " "CB " 6 1 41.1 1433 + 1434 2 13.436000 12.415000 34.338000 105 N A 2 "ASN " "CG " 6 1 46.36 1434 + 1435 15 14.376000 12.949000 33.744000 105 N A 2 "ASN " "OD1 " 8 1 53.07 1435 + 1436 25 13.088000 12.737000 35.593000 105 N A 2 "ASN " "ND2 " 7 1 51.01 1436 + 1437 43 10.340000 12.851000 33.013000 105 N A 2 "ASN " "NH " 1 1 <> 1437 + 1438 41 12.975000 12.274000 31.773000 105 N A 2 "ASN " "CH " 1 1 <> 1438 + 1439 41 13.197000 10.482000 33.515000 105 N A 2 "ASN " "CH13" 1 1 <> 1439 + 1440 41 11.759000 11.129000 34.282000 105 N A 2 "ASN " "CH22" 1 1 <> 1440 + 1441 43 13.619000 13.429000 36.103000 105 N A 2 "ASN " "NH21" 1 1 <> 1441 + 1442 43 12.295000 12.288000 36.028000 105 N A 2 "ASN " "NH22" 1 1 <> 1442 + 1443 25 10.621000 9.964000 32.015000 106 N A 2 "ASN " "N " 7 1 37.98 1443 + 1444 3 10.245000 8.619000 31.540000 106 N A 2 "ASN " "CA " 6 1 38.63 1444 + 1445 2 10.113000 8.512000 30.046000 106 N A 2 "ASN " "C " 6 1 37.72 1445 + 1446 15 10.662000 7.604000 29.443000 106 N A 2 "ASN " "O " 8 1 36.82 1446 + 1447 3 8.903000 8.135000 32.100000 106 N A 2 "ASN " "CB " 6 1 38.93 1447 + 1448 2 8.880000 7.977000 33.626000 106 N A 2 "ASN " "CG " 6 1 41.89 1448 + 1449 15 9.928000 7.898000 34.299000 106 N A 2 "ASN " "OD1 " 8 1 41.66 1449 + 1450 25 7.640000 7.886000 34.181000 106 N A 2 "ASN " "ND2 " 7 1 44.67 1450 + 1451 43 10.061000 10.367000 32.753000 106 N A 2 "ASN " "NH " 1 1 <> 1451 + 1452 41 11.017000 7.920000 31.862000 106 N A 2 "ASN " "CH " 1 1 <> 1452 + 1453 41 8.639000 7.186000 31.634000 106 N A 2 "ASN " "CH13" 1 1 <> 1453 + 1454 41 8.115000 8.824000 31.796000 106 N A 2 "ASN " "CH22" 1 1 <> 1454 + 1455 43 7.541000 7.780000 35.181000 106 N A 2 "ASN " "NH21" 1 1 <> 1455 + 1456 43 6.820000 7.924000 33.593000 106 N A 2 "ASN " "NH22" 1 1 <> 1456 + 1457 25 9.359000 9.438000 29.457000 107 L A 2 "LEU " "N " 7 1 37.43 1457 + 1458 3 8.982000 9.348000 28.045000 107 L A 2 "LEU " "CA " 6 1 37.34 1458 + 1459 2 10.170000 9.520000 27.110000 107 L A 2 "LEU " "C " 6 1 37.01 1459 + 1460 15 10.269000 8.807000 26.132000 107 L A 2 "LEU " "O " 8 1 37.49 1460 + 1461 3 7.835000 10.315000 27.706000 107 L A 2 "LEU " "CB " 6 1 36.42 1461 + 1462 3 6.515000 9.975000 28.395000 107 L A 2 "LEU " "CG " 6 1 36.11 1462 + 1463 3 5.486000 11.007000 28.094000 107 L A 2 "LEU " "CD1 " 6 1 35.91 1463 + 1464 3 6.011000 8.589000 27.995000 107 L A 2 "LEU " "CD2 " 6 1 36.79 1464 + 1465 43 9.029000 10.232000 29.986000 107 L A 2 "LEU " "NH " 1 1 <> 1465 + 1466 41 8.600000 8.340000 27.886000 107 L A 2 "LEU " "CH " 1 1 <> 1466 + 1467 41 7.685000 10.334000 26.627000 107 L A 2 "LEU " "CH13" 1 1 <> 1467 + 1468 41 8.129000 11.331000 27.969000 107 L A 2 "LEU " "CH22" 1 1 <> 1468 + 1469 41 6.687000 9.974000 29.471000 107 L A 2 "LEU " "CH " 1 1 <> 1469 + 1470 41 4.553000 10.747000 28.594000 107 L A 2 "LEU " "CH11" 1 1 <> 1470 + 1471 41 5.830000 11.978000 28.450000 107 L A 2 "LEU " "CH12" 1 1 <> 1471 + 1472 41 5.321000 11.053000 27.018000 107 L A 2 "LEU " "CH13" 1 1 <> 1472 + 1473 41 5.070000 8.383000 28.505000 107 L A 2 "LEU " "CH21" 1 1 <> 1473 + 1474 41 5.854000 8.556000 26.917000 107 L A 2 "LEU " "CH22" 1 1 <> 1474 + 1475 41 6.749000 7.838000 28.277000 107 L A 2 "LEU " "CH23" 1 1 <> 1475 + 1476 25 11.053000 10.476000 27.422000 108 G A 2 "GLY " "N " 7 1 38.15 1476 + 1477 3 12.285000 10.723000 26.676000 108 G A 2 "GLY " "CA " 6 1 37.76 1477 + 1478 2 13.285000 9.569000 26.810000 108 G A 2 "GLY " "C " 6 1 38.84 1478 + 1479 15 14.035000 9.318000 25.865000 108 G A 2 "GLY " "O " 8 1 37.63 1479 + 1480 43 10.886000 11.079000 28.215000 108 G A 2 "GLY " "NH " 1 1 <> 1480 + 1481 41 12.745000 11.645000 27.032000 108 G A 2 "GLY " "CH13" 1 1 <> 1481 + 1482 41 12.047000 10.876000 25.623000 108 G A 2 "GLY " "CH22" 1 1 <> 1482 + 1483 25 13.309000 8.871000 27.955000 109 T A 2 "THR " "N " 7 1 39.47 1483 + 1484 3 14.166000 7.683000 28.081000 109 T A 2 "THR " "CA " 6 1 41.66 1484 + 1485 2 13.778000 6.540000 27.142000 109 T A 2 "THR " "C " 6 1 41.35 1485 + 1486 15 14.662000 5.962000 26.515000 109 T A 2 "THR " "O " 8 1 41.72 1486 + 1487 3 14.279000 7.151000 29.525000 109 T A 2 "THR " "CB " 6 1 41.51 1487 + 1488 16 15.393000 6.242000 29.602000 109 T A 2 "THR " "OG1 " 8 1 46.82 1488 + 1489 3 13.192000 6.190000 29.827000 109 T A 2 "THR " "CG2 " 6 1 45.06 1489 + 1490 43 12.737000 9.161000 28.735000 109 T A 2 "THR " "NH " 1 1 <> 1490 + 1491 41 15.169000 7.995000 27.789000 109 T A 2 "THR " "CH " 1 1 <> 1491 + 1492 41 14.343000 7.953000 30.261000 109 T A 2 "THR " "CH " 1 1 <> 1492 + 1493 42 15.471000 5.906000 30.498000 109 T A 2 "THR " "OH1 " 1 1 <> 1493 + 1494 41 13.297000 5.832000 30.851000 109 T A 2 "THR " "CH21" 1 1 <> 1494 + 1495 41 12.227000 6.684000 29.713000 109 T A 2 "THR " "CH22" 1 1 <> 1495 + 1496 41 13.251000 5.346000 29.140000 109 T A 2 "THR " "CH23" 1 1 <> 1496 + 1497 25 12.474000 6.201000 27.063000 110 I A 2 "ILE " "N " 7 1 41.53 1497 + 1498 3 11.977000 5.262000 26.040000 110 I A 2 "ILE " "CA " 6 1 40.68 1498 + 1499 2 12.284000 5.835000 24.648000 110 I A 2 "ILE " "C " 6 1 39.88 1499 + 1500 15 12.678000 5.108000 23.749000 110 I A 2 "ILE " "O " 8 1 39.12 1500 + 1501 3 10.451000 5.101000 26.110000 110 I A 2 "ILE " "CB " 6 1 41.28 1501 + 1502 3 9.901000 4.867000 27.514000 110 I A 2 "ILE " "CG1 " 6 1 42.93 1502 + 1503 3 9.941000 4.043000 25.116000 110 I A 2 "ILE " "CG2 " 6 1 42.55 1503 + 1504 3 8.312000 5.037000 27.504000 110 I A 2 "ILE " "CD1 " 6 1 45.68 1504 + 1505 43 11.810000 6.593000 27.715000 110 I A 2 "ILE " "NH " 1 1 <> 1505 + 1506 41 12.460000 4.292000 26.158000 110 I A 2 "ILE " "CH " 1 1 <> 1506 + 1507 41 10.033000 6.051000 25.778000 110 I A 2 "ILE " "CH " 1 1 <> 1507 + 1508 41 10.339000 5.591000 28.201000 110 I A 2 "ILE " "CH13" 1 1 <> 1508 + 1509 41 10.156000 3.859000 27.841000 110 I A 2 "ILE " "CH12" 1 1 <> 1509 + 1510 41 8.857000 3.960000 25.197000 110 I A 2 "ILE " "CH21" 1 1 <> 1510 + 1511 41 10.207000 4.339000 24.101000 110 I A 2 "ILE " "CH22" 1 1 <> 1511 + 1512 41 10.397000 3.080000 25.344000 110 I A 2 "ILE " "CH23" 1 1 <> 1512 + 1513 41 7.922000 4.869000 28.508000 110 I A 2 "ILE " "CH11" 1 1 <> 1513 + 1514 41 8.056000 6.045000 27.179000 110 I A 2 "ILE " "CH12" 1 1 <> 1514 + 1515 41 7.873000 4.312000 26.818000 110 I A 2 "ILE " "CH13" 1 1 <> 1515 + 1516 25 12.059000 7.141000 24.480000 111 A A 2 "ALA " "N " 7 1 38.53 1516 + 1517 3 12.097000 7.755000 23.159000 111 A A 2 "ALA " "CA " 6 1 38.7 1517 + 1518 2 13.505000 7.666000 22.583000 111 A A 2 "ALA " "C " 6 1 38.76 1518 + 1519 15 13.673000 7.653000 21.362000 111 A A 2 "ALA " "O " 8 1 39.22 1519 + 1520 3 11.602000 9.225000 23.194000 111 A A 2 "ALA " "CB " 6 1 37.38 1520 + 1521 43 11.857000 7.725000 25.279000 111 A A 2 "ALA " "NH " 1 1 <> 1521 + 1522 41 11.430000 7.191000 22.507000 111 A A 2 "ALA " "CH " 1 1 <> 1522 + 1523 41 11.646000 9.648000 22.190000 111 A A 2 "ALA " "CH1 " 1 1 <> 1523 + 1524 41 10.574000 9.254000 23.556000 111 A A 2 "ALA " "CH2 " 1 1 <> 1524 + 1525 41 12.238000 9.807000 23.861000 111 A A 2 "ALA " "CH3 " 1 1 <> 1525 + 1526 25 14.507000 7.579000 23.457000 112 K A 2 "LYS " "N " 7 1 38.61 1526 + 1527 3 15.891000 7.563000 23.005000 112 K A 2 "LYS " "CA " 6 1 39.09 1527 + 1528 2 16.220000 6.354000 22.088000 112 K A 2 "LYS " "C " 6 1 38.02 1528 + 1529 15 16.831000 6.525000 21.054000 112 K A 2 "LYS " "O " 8 1 37.74 1529 + 1530 3 16.857000 7.714000 24.200000 112 K A 2 "LYS " "CB " 6 1 40.25 1530 + 1531 3 18.345000 7.905000 23.819000 112 K A 2 "LYS " "CG " 6 1 43.11 1531 + 1532 3 19.272000 7.686000 25.042000 112 K A 2 "LYS " "CD " 6 1 50.85 1532 + 1533 3 20.763000 7.806000 24.667000 112 K A 2 "LYS " "CE " 6 1 51.91 1533 + 1534 26 21.607000 8.008000 25.890000 112 K A 2 "LYS " "NZ " 7 1 54.33 1534 + 1535 43 14.311000 7.523000 24.446000 112 K A 2 "LYS " "NH " 1 1 <> 1535 + 1536 41 16.022000 8.455000 22.392000 112 K A 2 "LYS " "CH " 1 1 <> 1536 + 1537 41 16.761000 6.847000 24.853000 112 K A 2 "LYS " "CH13" 1 1 <> 1537 + 1538 41 16.534000 8.549000 24.822000 112 K A 2 "LYS " "CH22" 1 1 <> 1538 + 1539 41 18.493000 8.911000 23.427000 112 K A 2 "LYS " "CH13" 1 1 <> 1539 + 1540 41 18.611000 7.200000 23.031000 112 K A 2 "LYS " "CH22" 1 1 <> 1540 + 1541 41 19.083000 6.701000 25.468000 112 K A 2 "LYS " "CH13" 1 1 <> 1541 + 1542 41 19.032000 8.417000 25.814000 112 K A 2 "LYS " "CH22" 1 1 <> 1542 + 1543 41 20.900000 8.648000 23.988000 112 K A 2 "LYS " "CH12" 1 1 <> 1543 + 1544 41 21.082000 6.900000 24.152000 112 K A 2 "LYS " "CH23" 1 1 <> 1544 + 1545 43 22.578000 8.084000 25.621000 112 K A 2 "LYS " "NH1 " 1 1 <> 1545 + 1546 43 21.321000 8.855000 26.361000 112 K A 2 "LYS " "NH2 " 1 1 <> 1546 + 1547 25 15.789000 5.150000 22.428000 113 S A 2 "SER " "N " 7 1 37.56 1547 + 1548 3 16.055000 4.025000 21.526000 113 S A 2 "SER " "CA " 6 1 37.8 1548 + 1549 2 15.215000 4.001000 20.212000 113 S A 2 "SER " "C " 6 1 37.99 1549 + 1550 15 15.737000 3.621000 19.139000 113 S A 2 "SER " "O " 8 1 38.4 1550 + 1551 3 15.982000 2.688000 22.265000 113 S A 2 "SER " "CB " 6 1 38.3 1551 + 1552 16 14.665000 2.361000 22.677000 113 S A 2 "SER " "OG " 8 1 37.84 1552 + 1553 43 15.287000 5.019000 23.295000 113 S A 2 "SER " "NH " 1 1 <> 1553 + 1554 41 17.093000 4.135000 21.213000 113 S A 2 "SER " "CH " 1 1 <> 1554 + 1555 41 16.637000 2.719000 23.136000 113 S A 2 "SER " "CH12" 1 1 <> 1555 + 1556 41 16.367000 1.897000 21.622000 113 S A 2 "SER " "CH23" 1 1 <> 1556 + 1557 42 14.673000 1.517000 23.134000 113 S A 2 "SER " "OH " 1 1 <> 1557 + 1558 25 13.930000 4.387000 20.291000 114 G A 2 "GLY " "N " 7 1 37.75 1558 + 1559 3 13.086000 4.516000 19.115000 114 G A 2 "GLY " "CA " 6 1 36.78 1559 + 1560 2 13.655000 5.532000 18.157000 114 G A 2 "GLY " "C " 6 1 37.26 1560 + 1561 15 13.541000 5.396000 16.942000 114 G A 2 "GLY " "O " 8 1 37.64 1561 + 1562 43 13.521000 4.599000 21.190000 114 G A 2 "GLY " "NH " 1 1 <> 1562 + 1563 41 12.085000 4.824000 19.418000 114 G A 2 "GLY " "CH13" 1 1 <> 1563 + 1564 41 13.009000 3.550000 18.616000 114 G A 2 "GLY " "CH22" 1 1 <> 1564 + 1565 25 14.249000 6.581000 18.712000 115 T A 2 "THR " "N " 7 1 37.82 1565 + 1566 3 14.944000 7.617000 17.922000 115 T A 2 "THR " "CA " 6 1 38.58 1566 + 1567 2 16.140000 7.097000 17.110000 115 T A 2 "THR " "C " 6 1 38.71 1567 + 1568 15 16.217000 7.347000 15.900000 115 T A 2 "THR " "O " 8 1 38.9 1568 + 1569 3 15.355000 8.807000 18.803000 115 T A 2 "THR " "CB " 6 1 37.5 1569 + 1570 16 14.194000 9.347000 19.422000 115 T A 2 "THR " "OG1 " 8 1 37.99 1570 + 1571 3 15.826000 9.929000 17.943000 115 T A 2 "THR " "CG2 " 6 1 39.64 1571 + 1572 43 14.237000 6.696000 19.715000 115 T A 2 "THR " "NH " 1 1 <> 1572 + 1573 41 14.220000 7.998000 17.202000 115 T A 2 "THR " "CH " 1 1 <> 1573 + 1574 41 16.107000 8.522000 19.539000 115 T A 2 "THR " "CH " 1 1 <> 1574 + 1575 42 14.442000 10.092000 19.975000 115 T A 2 "THR " "OH1 " 1 1 <> 1575 + 1576 41 16.117000 10.771000 18.571000 115 T A 2 "THR " "CH21" 1 1 <> 1576 + 1577 41 16.684000 9.602000 17.355000 115 T A 2 "THR " "CH22" 1 1 <> 1577 + 1578 41 15.023000 10.236000 17.273000 115 T A 2 "THR " "CH23" 1 1 <> 1578 + 1579 25 17.048000 6.386000 17.780000 116 K A 2 "LYS " "N " 7 1 39.84 1579 + 1580 3 18.173000 5.688000 17.126000 116 K A 2 "LYS " "CA " 6 1 41.27 1580 + 1581 2 17.695000 4.785000 15.971000 116 K A 2 "LYS " "C " 6 1 40.97 1581 + 1582 15 18.078000 5.007000 14.822000 116 K A 2 "LYS " "O " 8 1 41.47 1582 + 1583 3 19.005000 4.904000 18.162000 116 K A 2 "LYS " "CB " 6 1 41.92 1583 + 1584 3 20.367000 4.281000 17.674000 116 K A 2 "LYS " "CG " 6 1 46.16 1584 + 1585 3 21.107000 3.626000 18.880000 116 K A 2 "LYS " "CD " 6 1 52.74 1585 + 1586 3 22.558000 3.176000 18.577000 116 K A 2 "LYS " "CE " 6 1 55.51 1586 + 1587 26 22.664000 1.832000 17.909000 116 K A 2 "LYS " "NZ " 7 1 55.5 1587 + 1588 43 16.985000 6.306000 18.785000 116 K A 2 "LYS " "NH " 1 1 <> 1588 + 1589 41 18.823000 6.450000 16.696000 116 K A 2 "LYS " "CH " 1 1 <> 1589 + 1590 41 18.387000 4.118000 18.597000 116 K A 2 "LYS " "CH13" 1 1 <> 1590 + 1591 41 19.192000 5.541000 19.027000 116 K A 2 "LYS " "CH22" 1 1 <> 1591 + 1592 41 20.992000 5.065000 17.247000 116 K A 2 "LYS " "CH13" 1 1 <> 1592 + 1593 41 20.169000 3.524000 16.915000 116 K A 2 "LYS " "CH22" 1 1 <> 1593 + 1594 41 20.531000 2.772000 19.236000 116 K A 2 "LYS " "CH13" 1 1 <> 1594 + 1595 41 21.112000 4.320000 19.720000 116 K A 2 "LYS " "CH22" 1 1 <> 1595 + 1596 41 23.134000 3.166000 19.503000 116 K A 2 "LYS " "CH12" 1 1 <> 1596 + 1597 41 23.047000 3.927000 17.957000 116 K A 2 "LYS " "CH23" 1 1 <> 1597 + 1598 43 23.636000 1.612000 17.746000 116 K A 2 "LYS " "NH1 " 1 1 <> 1598 + 1599 43 22.255000 1.126000 18.505000 116 K A 2 "LYS " "NH2 " 1 1 <> 1599 + 1600 25 16.865000 3.782000 16.282000 117 A A 2 "ALA " "N " 7 1 40.61 1600 + 1601 3 16.207000 2.947000 15.261000 117 A A 2 "ALA " "CA " 6 1 39.99 1601 + 1602 2 15.554000 3.751000 14.095000 117 A A 2 "ALA " "C " 6 1 40.31 1602 + 1603 15 15.828000 3.464000 12.932000 117 A A 2 "ALA " "O " 8 1 40.16 1603 + 1604 3 15.192000 1.991000 15.900000 117 A A 2 "ALA " "CB " 6 1 38.94 1604 + 1605 43 16.668000 3.572000 17.250000 117 A A 2 "ALA " "NH " 1 1 <> 1605 + 1606 41 16.985000 2.326000 14.816000 117 A A 2 "ALA " "CH " 1 1 <> 1606 + 1607 41 14.722000 1.387000 15.124000 117 A A 2 "ALA " "CH1 " 1 1 <> 1607 + 1608 41 15.703000 1.338000 16.608000 117 A A 2 "ALA " "CH2 " 1 1 <> 1608 + 1609 41 14.429000 2.567000 16.423000 117 A A 2 "ALA " "CH3 " 1 1 <> 1609 + 1610 25 14.698000 4.731000 14.402000 118 F A 2 "PHE " "N " 7 1 39.74 1610 + 1611 3 14.102000 5.585000 13.366000 118 F A 2 "PHE " "CA " 6 1 40.87 1611 + 1612 2 15.195000 6.217000 12.500000 118 F A 2 "PHE " "C " 6 1 42.04 1612 + 1613 15 15.163000 6.151000 11.279000 118 F A 2 "PHE " "O " 8 1 41.51 1613 + 1614 3 13.221000 6.692000 13.989000 118 F A 2 "PHE " "CB " 6 1 39.61 1614 + 1615 2 12.493000 7.563000 12.974000 118 F A 2 "PHE " "CG " 6 1 39.44 1615 + 1616 2 11.793000 7.000000 11.889000 118 F A 2 "PHE " "CD1 " 6 1 38.18 1616 + 1617 2 12.476000 8.938000 13.115000 118 F A 2 "PHE " "CD2 " 6 1 37.96 1617 + 1618 2 11.073000 7.799000 10.968000 118 F A 2 "PHE " "CE1 " 6 1 38.52 1618 + 1619 2 11.769000 9.754000 12.186000 118 F A 2 "PHE " "CE2 " 6 1 40.61 1619 + 1620 2 11.073000 9.173000 11.107000 118 F A 2 "PHE " "CZ " 6 1 36.94 1620 + 1621 43 14.447000 4.899000 15.366000 118 F A 2 "PHE " "NH " 1 1 <> 1621 + 1622 41 13.474000 4.964000 12.728000 118 F A 2 "PHE " "CH " 1 1 <> 1622 + 1623 41 13.835000 7.323000 14.632000 118 F A 2 "PHE " "CH13" 1 1 <> 1623 + 1624 41 12.494000 6.238000 14.663000 118 F A 2 "PHE " "CH22" 1 1 <> 1624 + 1625 41 11.796000 5.930000 11.741000 118 F A 2 "PHE " "CH1 " 1 1 <> 1625 + 1626 41 13.002000 9.403000 13.935000 118 F A 2 "PHE " "CH2 " 1 1 <> 1626 + 1627 41 10.527000 7.333000 10.161000 118 F A 2 "PHE " "CH1 " 1 1 <> 1627 + 1628 41 11.763000 10.827000 12.305000 118 F A 2 "PHE " "CH2 " 1 1 <> 1628 + 1629 41 10.544000 9.788000 10.394000 118 F A 2 "PHE " "CH " 1 1 <> 1629 + 1630 25 16.183000 6.823000 13.145000 119 M A 2 "MET " "N " 7 1 44.51 1630 + 1631 3 17.225000 7.512000 12.401000 119 M A 2 "MET " "CA " 6 1 46.29 1631 + 1632 2 18.017000 6.580000 11.507000 119 M A 2 "MET " "C " 6 1 46.77 1632 + 1633 15 18.239000 6.888000 10.339000 119 M A 2 "MET " "O " 8 1 45.6 1633 + 1634 3 18.047000 8.438000 13.304000 119 M A 2 "MET " "CB " 6 1 46.66 1634 + 1635 3 17.406000 9.804000 13.159000 119 M A 2 "MET " "CG " 6 1 50.62 1635 + 1636 49 17.851000 11.068000 14.259000 119 M A 2 "MET " "SD " 16 1 63.04 1636 + 1637 3 18.896000 12.204000 13.031000 119 M A 2 "MET " "CE " 6 1 62.29 1637 + 1638 43 16.212000 6.806000 14.154000 119 M A 2 "MET " "NH " 1 1 <> 1638 + 1639 41 16.695000 8.177000 11.719000 119 M A 2 "MET " "CH " 1 1 <> 1639 + 1640 41 19.074000 8.480000 12.940000 119 M A 2 "MET " "CH13" 1 1 <> 1640 + 1641 41 17.959000 8.105000 14.338000 119 M A 2 "MET " "CH22" 1 1 <> 1641 + 1642 41 16.322000 9.691000 13.168000 119 M A 2 "MET " "CH12" 1 1 <> 1642 + 1643 41 17.547000 10.156000 12.137000 119 M A 2 "MET " "CH23" 1 1 <> 1643 + 1644 41 19.267000 13.076000 13.569000 119 M A 2 "MET " "CH1 " 1 1 <> 1644 + 1645 41 19.738000 11.635000 12.637000 119 M A 2 "MET " "CH2 " 1 1 <> 1645 + 1646 41 18.261000 12.529000 12.207000 119 M A 2 "MET " "CH3 " 1 1 <> 1646 + 1647 25 18.338000 5.404000 12.039000 120 E A 2 "GLU " "N " 7 1 48.08 1647 + 1648 3 18.941000 4.316000 11.259000 120 E A 2 "GLU " "CA " 6 1 49.45 1648 + 1649 2 18.115000 3.858000 10.068000 120 E A 2 "GLU " "C " 6 1 49.36 1649 + 1650 15 18.674000 3.618000 8.994000 120 E A 2 "GLU " "O " 8 1 50.17 1650 + 1651 3 19.237000 3.104000 12.146000 120 E A 2 "GLU " "CB " 6 1 49.37 1651 + 1652 3 20.403000 3.337000 13.075000 120 E A 2 "GLU " "CG " 6 1 53.34 1652 + 1653 2 20.806000 2.092000 13.835000 120 E A 2 "GLU " "CD " 6 1 59.11 1653 + 1654 15 19.956000 1.164000 14.024000 120 E A 2 "GLU " "OE1 " 8 1 60.53 1654 + 1655 16 21.989000 2.052000 14.246000 120 E A 2 "GLU " "OE2 " 8 1 62.71 1655 + 1656 43 18.169000 5.230000 13.019000 120 E A 2 "GLU " "NH " 1 1 <> 1656 + 1657 41 19.894000 4.679000 10.875000 120 E A 2 "GLU " "CH " 1 1 <> 1657 + 1658 41 19.442000 2.237000 11.518000 120 E A 2 "GLU " "CH13" 1 1 <> 1658 + 1659 41 18.351000 2.858000 12.731000 120 E A 2 "GLU " "CH22" 1 1 <> 1659 + 1660 41 20.150000 4.127000 13.782000 120 E A 2 "GLU " "CH13" 1 1 <> 1660 + 1661 41 21.255000 3.703000 12.502000 120 E A 2 "GLU " "CH22" 1 1 <> 1661 + 1662 42 22.139000 1.226000 14.711000 120 E A 2 "GLU " "OH2 " 1 1 <> 1662 + 1663 25 16.806000 3.683000 10.268000 121 A A 2 "ALA " "N " 7 1 49.32 1663 + 1664 3 15.901000 3.220000 9.202000 121 A A 2 "ALA " "CA " 6 1 48.31 1664 + 1665 2 15.781000 4.219000 8.064000 121 A A 2 "ALA " "C " 6 1 48.2 1665 + 1666 15 15.660000 3.790000 6.926000 121 A A 2 "ALA " "O " 8 1 48.01 1666 + 1667 3 14.557000 2.900000 9.742000 121 A A 2 "ALA " "CB " 6 1 47.98 1667 + 1668 43 16.404000 3.870000 11.176000 121 A A 2 "ALA " "NH " 1 1 <> 1668 + 1669 41 16.319000 2.301000 8.791000 121 A A 2 "ALA " "CH " 1 1 <> 1669 + 1670 41 13.911000 2.561000 8.932000 121 A A 2 "ALA " "CH1 " 1 1 <> 1670 + 1671 41 14.644000 2.113000 10.491000 121 A A 2 "ALA " "CH2 " 1 1 <> 1671 + 1672 41 14.127000 3.791000 10.200000 121 A A 2 "ALA " "CH3 " 1 1 <> 1672 + 1673 25 15.806000 5.530000 8.363000 122 L A 2 "LEU " "N " 7 1 48.23 1673 + 1674 3 15.781000 6.593000 7.332000 122 L A 2 "LEU " "CA " 6 1 49.03 1674 + 1675 2 16.982000 6.557000 6.366000 122 L A 2 "LEU " "C " 6 1 50.76 1675 + 1676 15 16.827000 6.812000 5.159000 122 L A 2 "LEU " "O " 8 1 51.53 1676 + 1677 3 15.645000 7.979000 7.938000 122 L A 2 "LEU " "CB " 6 1 48.1 1677 + 1678 3 14.347000 8.249000 8.709000 122 L A 2 "LEU " "CG " 6 1 45.67 1678 + 1679 3 14.496000 9.519000 9.463000 122 L A 2 "LEU " "CD1 " 6 1 43.35 1679 + 1680 3 13.141000 8.318000 7.801000 122 L A 2 "LEU " "CD2 " 6 1 42.43 1680 + 1681 43 15.844000 5.827000 9.328000 122 L A 2 "LEU " "NH " 1 1 <> 1681 + 1682 41 14.888000 6.425000 6.729000 122 L A 2 "LEU " "CH " 1 1 <> 1682 + 1683 41 15.760000 8.727000 7.154000 122 L A 2 "LEU " "CH13" 1 1 <> 1683 + 1684 41 16.497000 8.172000 8.590000 122 L A 2 "LEU " "CH22" 1 1 <> 1684 + 1685 41 14.195000 7.440000 9.423000 122 L A 2 "LEU " "CH " 1 1 <> 1685 + 1686 41 13.579000 9.723000 10.016000 122 L A 2 "LEU " "CH11" 1 1 <> 1686 + 1687 41 15.329000 9.432000 10.160000 122 L A 2 "LEU " "CH12" 1 1 <> 1687 + 1688 41 14.689000 10.335000 8.767000 122 L A 2 "LEU " "CH13" 1 1 <> 1688 + 1689 41 12.248000 8.511000 8.396000 122 L A 2 "LEU " "CH21" 1 1 <> 1689 + 1690 41 13.276000 9.122000 7.078000 122 L A 2 "LEU " "CH22" 1 1 <> 1690 + 1691 41 13.028000 7.371000 7.274000 122 L A 2 "LEU " "CH23" 1 1 <> 1691 + 1692 25 18.160000 6.220000 6.889000 123 Q A 2 "GLN " "N " 7 1 52.48 1692 + 1693 3 19.288000 5.803000 6.058000 123 Q A 2 "GLN " "CA " 6 1 54.19 1693 + 1694 2 19.227000 4.287000 5.850000 123 Q A 2 "GLN " "C " 6 1 53.87 1694 + 1695 15 19.704000 3.496000 6.666000 123 Q A 2 "GLN " "O " 8 1 55.9 1695 + 1696 3 20.591000 6.207000 6.709000 123 Q A 2 "GLN " "CB " 6 1 55.01 1696 + 1697 3 20.411000 7.331000 7.673000 123 Q A 2 "GLN " "CG " 6 1 61.17 1697 + 1698 2 21.740000 7.846000 8.175000 123 Q A 2 "GLN " "CD " 6 1 69.11 1698 + 1699 15 22.317000 7.267000 9.116000 123 Q A 2 "GLN " "OE1 " 8 1 71.73 1699 + 1700 25 22.244000 8.929000 7.550000 123 Q A 2 "GLN " "NE2 " 7 1 69.59 1700 + 1701 43 18.295000 6.248000 7.890000 123 Q A 2 "GLN " "NH " 1 1 <> 1701 + 1702 41 19.212000 6.295000 5.088000 123 Q A 2 "GLN " "CH " 1 1 <> 1702 + 1703 41 21.305000 6.500000 5.939000 123 Q A 2 "GLN " "CH13" 1 1 <> 1703 + 1704 41 21.018000 5.349000 7.228000 123 Q A 2 "GLN " "CH22" 1 1 <> 1704 + 1705 41 19.811000 6.992000 8.517000 123 Q A 2 "GLN " "CH13" 1 1 <> 1705 + 1706 41 19.868000 8.142000 7.188000 123 Q A 2 "GLN " "CH22" 1 1 <> 1706 + 1707 43 23.129000 9.316000 7.845000 123 Q A 2 "GLN " "NH21" 1 1 <> 1707 + 1708 43 21.736000 9.354000 6.787000 123 Q A 2 "GLN " "NH22" 1 1 <> 1708 + 1709 25 18.627000 3.896000 4.740000 124 A A 2 "ALA " "N " 7 1 52.84 1709 + 1710 3 18.224000 2.536000 4.426000 124 A A 2 "ALA " "CA " 6 1 51.66 1710 + 1711 2 16.955000 2.832000 3.655000 124 A A 2 "ALA " "C " 6 1 50.81 1711 + 1712 15 16.317000 1.947000 3.100000 124 A A 2 "ALA " "O " 8 1 51.36 1712 + 1713 3 17.941000 1.676000 5.696000 124 A A 2 "ALA " "CB " 6 1 51.55 1713 + 1714 43 18.410000 4.569000 4.019000 124 A A 2 "ALA " "NH " 1 1 <> 1714 + 1715 41 18.962000 2.051000 3.786000 124 A A 2 "ALA " "CH " 1 1 <> 1715 + 1716 41 17.644000 0.671000 5.396000 124 A A 2 "ALA " "CH1 " 1 1 <> 1716 + 1717 41 18.842000 1.621000 6.307000 124 A A 2 "ALA " "CH2 " 1 1 <> 1717 + 1718 41 17.138000 2.134000 6.274000 124 A A 2 "ALA " "CH3 " 1 1 <> 1718 + 1719 25 16.615000 4.122000 3.625000 125 G A 2 "GLY " "N " 7 1 49.72 1719 + 1720 3 15.511000 4.647000 2.848000 125 G A 2 "GLY " "CA " 6 1 48.19 1720 + 1721 2 14.109000 4.295000 3.317000 125 G A 2 "GLY " "C " 6 1 47.27 1721 + 1722 15 13.240000 3.995000 2.477000 125 G A 2 "GLY " "O " 8 1 47.91 1722 + 1723 43 17.139000 4.795000 4.165000 125 G A 2 "GLY " "NH " 1 1 <> 1723 + 1724 41 15.628000 4.343000 1.808000 125 G A 2 "GLY " "CH13" 1 1 <> 1724 + 1725 41 15.604000 5.731000 2.779000 125 G A 2 "GLY " "CH22" 1 1 <> 1725 + 1726 25 13.883000 4.281000 4.637000 126 A A 2 "ALA " "N " 7 1 45.18 1726 + 1727 3 12.528000 4.377000 5.182000 126 A A 2 "ALA " "CA " 6 1 43.66 1727 + 1728 2 12.179000 5.862000 5.061000 126 A A 2 "ALA " "C " 6 1 42.81 1728 + 1729 15 13.064000 6.701000 4.796000 126 A A 2 "ALA " "O " 8 1 42.48 1729 + 1730 3 12.501000 3.949000 6.596000 126 A A 2 "ALA " "CB " 6 1 43.11 1730 + 1731 43 14.657000 4.203000 5.281000 126 A A 2 "ALA " "NH " 1 1 <> 1731 + 1732 41 11.838000 3.776000 4.590000 126 A A 2 "ALA " "CH " 1 1 <> 1732 + 1733 41 11.484000 4.028000 6.981000 126 A A 2 "ALA " "CH1 " 1 1 <> 1733 + 1734 41 12.837000 2.915000 6.670000 126 A A 2 "ALA " "CH2 " 1 1 <> 1734 + 1735 41 13.162000 4.588000 7.182000 126 A A 2 "ALA " "CH3 " 1 1 <> 1735 + 1736 25 10.914000 6.222000 5.195000 127 D A 2 "ASP " "N " 7 1 41.76 1736 + 1737 3 10.629000 7.660000 5.095000 127 D A 2 "ASP " "CA " 6 1 41.45 1737 + 1738 2 9.960000 8.154000 6.380000 127 D A 2 "ASP " "C " 6 1 39.7 1738 + 1739 15 9.566000 7.351000 7.244000 127 D A 2 "ASP " "O " 8 1 39.42 1739 + 1740 3 9.804000 7.990000 3.839000 127 D A 2 "ASP " "CB " 6 1 41.47 1740 + 1741 2 8.400000 7.550000 3.987000 127 D A 2 "ASP " "CG " 6 1 43.63 1741 + 1742 15 8.200000 6.324000 3.978000 127 D A 2 "ASP " "OD1 " 8 1 50.71 1742 + 1743 16 7.455000 8.309000 4.241000 127 D A 2 "ASP " "OD2 " 8 1 44.27 1743 + 1744 43 10.204000 5.522000 5.357000 127 D A 2 "ASP " "NH " 1 1 <> 1744 + 1745 41 11.584000 8.177000 5.004000 127 D A 2 "ASP " "CH " 1 1 <> 1745 + 1746 41 10.249000 7.499000 2.973000 127 D A 2 "ASP " "CH13" 1 1 <> 1746 + 1747 41 9.830000 9.065000 3.660000 127 D A 2 "ASP " "CH22" 1 1 <> 1747 + 1748 42 6.641000 7.802000 4.290000 127 D A 2 "ASP " "OH2 " 1 1 <> 1748 + 1749 25 9.827000 9.471000 6.497000 128 I A 2 "ILE " "N " 7 1 38.6 1749 + 1750 3 9.325000 10.073000 7.728000 128 I A 2 "ILE " "CA " 6 1 37.06 1750 + 1751 2 7.961000 9.525000 8.136000 128 I A 2 "ILE " "C " 6 1 36.34 1751 + 1752 15 7.681000 9.445000 9.335000 128 I A 2 "ILE " "O " 8 1 36.12 1752 + 1753 3 9.385000 11.642000 7.682000 128 I A 2 "ILE " "CB " 6 1 37.84 1753 + 1754 3 10.835000 12.117000 7.893000 128 I A 2 "ILE " "CG1 " 6 1 36.48 1754 + 1755 3 8.434000 12.311000 8.730000 128 I A 2 "ILE " "CG2 " 6 1 35.42 1755 + 1756 3 11.138000 13.485000 7.280000 128 I A 2 "ILE " "CD1 " 6 1 38.7 1756 + 1757 43 10.075000 10.074000 5.726000 128 I A 2 "ILE " "NH " 1 1 <> 1757 + 1758 41 10.017000 9.770000 8.514000 128 I A 2 "ILE " "CH " 1 1 <> 1758 + 1759 41 9.068000 11.961000 6.689000 128 I A 2 "ILE " "CH " 1 1 <> 1759 + 1760 41 11.521000 11.377000 7.482000 128 I A 2 "ILE " "CH13" 1 1 <> 1760 + 1761 41 11.055000 12.142000 8.960000 128 I A 2 "ILE " "CH12" 1 1 <> 1761 + 1762 41 8.515000 13.395000 8.655000 128 I A 2 "ILE " "CH21" 1 1 <> 1762 + 1763 41 7.405000 12.010000 8.532000 128 I A 2 "ILE " "CH22" 1 1 <> 1763 + 1764 41 8.718000 11.995000 9.734000 128 I A 2 "ILE " "CH23" 1 1 <> 1764 + 1765 41 12.178000 13.747000 7.472000 128 I A 2 "ILE " "CH11" 1 1 <> 1765 + 1766 41 10.966000 13.448000 6.204000 128 I A 2 "ILE " "CH12" 1 1 <> 1766 + 1767 41 10.486000 14.236000 7.726000 128 I A 2 "ILE " "CH13" 1 1 <> 1767 + 1768 25 7.138000 9.097000 7.163000 129 S A 2 "SER " "N " 7 1 35.63 1768 + 1769 3 5.765000 8.633000 7.485000 129 S A 2 "SER " "CA " 6 1 35.39 1769 + 1770 2 5.733000 7.422000 8.408000 129 S A 2 "SER " "C " 6 1 34.94 1770 + 1771 15 4.713000 7.157000 9.023000 129 S A 2 "SER " "O " 8 1 34.82 1771 + 1772 3 4.894000 8.397000 6.242000 129 S A 2 "SER " "CB " 6 1 34.45 1772 + 1773 16 5.275000 7.233000 5.546000 129 S A 2 "SER " "OG " 8 1 35.73 1773 + 1774 43 7.452000 9.089000 6.203000 129 S A 2 "SER " "NH " 1 1 <> 1774 + 1775 41 5.292000 9.446000 8.036000 129 S A 2 "SER " "CH " 1 1 <> 1775 + 1776 41 4.969000 9.258000 5.578000 129 S A 2 "SER " "CH12" 1 1 <> 1776 + 1777 41 3.849000 8.315000 6.542000 129 S A 2 "SER " "CH23" 1 1 <> 1777 + 1778 42 4.710000 7.119000 4.778000 129 S A 2 "SER " "OH " 1 1 <> 1778 + 1779 25 6.878000 6.736000 8.533000 130 M A 2 "MET " "N " 7 1 35.14 1779 + 1780 3 7.027000 5.523000 9.334000 130 M A 2 "MET " "CA " 6 1 35.17 1780 + 1781 2 7.434000 5.740000 10.801000 130 M A 2 "MET " "C " 6 1 34.33 1781 + 1782 15 7.577000 4.779000 11.583000 130 M A 2 "MET " "O " 8 1 33.72 1782 + 1783 3 7.989000 4.565000 8.616000 130 M A 2 "MET " "CB " 6 1 36.01 1783 + 1784 3 7.387000 4.013000 7.315000 130 M A 2 "MET " "CG " 6 1 38.56 1784 + 1785 49 8.637000 3.523000 6.122000 130 M A 2 "MET " "SD " 16 1 45.53 1785 + 1786 3 9.209000 2.026000 6.921000 130 M A 2 "MET " "CE " 6 1 45.1 1786 + 1787 43 7.710000 7.051000 8.055000 130 M A 2 "MET " "NH " 1 1 <> 1787 + 1788 41 6.052000 5.035000 9.348000 130 M A 2 "MET " "CH " 1 1 <> 1788 + 1789 41 8.239000 3.737000 9.280000 130 M A 2 "MET " "CH13" 1 1 <> 1789 + 1790 41 8.920000 5.086000 8.392000 130 M A 2 "MET " "CH22" 1 1 <> 1790 + 1791 41 6.736000 4.765000 6.869000 130 M A 2 "MET " "CH12" 1 1 <> 1791 + 1792 41 6.751000 3.158000 7.544000 130 M A 2 "MET " "CH23" 1 1 <> 1792 + 1793 41 9.998000 1.572000 6.321000 130 M A 2 "MET " "CH1 " 1 1 <> 1793 + 1794 41 9.599000 2.267000 7.910000 130 M A 2 "MET " "CH2 " 1 1 <> 1794 + 1795 41 8.379000 1.326000 7.019000 130 M A 2 "MET " "CH3 " 1 1 <> 1795 + 1796 25 7.584000 7.012000 11.170000 131 I A 2 "ILE " "N " 7 1 33.86 1796 + 1797 3 7.971000 7.433000 12.535000 131 I A 2 "ILE " "CA " 6 1 33.03 1797 + 1798 2 7.225000 6.710000 13.655000 131 I A 2 "ILE " "C " 6 1 33.54 1798 + 1799 15 7.817000 6.403000 14.697000 131 I A 2 "ILE " "O " 8 1 32.27 1799 + 1800 3 7.853000 9.011000 12.653000 131 I A 2 "ILE " "CB " 6 1 31.59 1800 + 1801 3 8.514000 9.535000 13.919000 131 I A 2 "ILE " "CG1 " 6 1 27.7 1801 + 1802 3 6.411000 9.439000 12.469000 131 I A 2 "ILE " "CG2 " 6 1 31.14 1802 + 1803 3 8.514000 11.148000 14.089000 131 I A 2 "ILE " "CD1 " 6 1 23.33 1803 + 1804 43 7.431000 7.753000 10.501000 131 I A 2 "ILE " "NH " 1 1 <> 1804 + 1805 41 9.027000 7.188000 12.652000 131 I A 2 "ILE " "CH " 1 1 <> 1805 + 1806 41 8.411000 9.428000 11.815000 131 I A 2 "ILE " "CH " 1 1 <> 1806 + 1807 41 9.539000 9.168000 13.969000 131 I A 2 "ILE " "CH13" 1 1 <> 1807 + 1808 41 8.038000 9.081000 14.788000 131 I A 2 "ILE " "CH12" 1 1 <> 1808 + 1809 41 6.340000 10.524000 12.552000 131 I A 2 "ILE " "CH21" 1 1 <> 1809 + 1810 41 6.061000 9.126000 11.485000 131 I A 2 "ILE " "CH22" 1 1 <> 1810 + 1811 41 5.793000 8.975000 13.238000 131 I A 2 "ILE " "CH23" 1 1 <> 1811 + 1812 41 9.008000 11.415000 15.023000 131 I A 2 "ILE " "CH11" 1 1 <> 1812 + 1813 41 9.047000 11.602000 13.253000 131 I A 2 "ILE " "CH12" 1 1 <> 1813 + 1814 41 7.487000 11.512000 14.105000 131 I A 2 "ILE " "CH13" 1 1 <> 1814 + 1815 25 5.940000 6.411000 13.397000 132 G A 2 "GLY " "N " 7 1 35.74 1815 + 1816 3 5.029000 5.773000 14.338000 132 G A 2 "GLY " "CA " 6 1 38.01 1816 + 1817 2 5.444000 4.381000 14.811000 132 G A 2 "GLY " "C " 6 1 40.28 1817 + 1818 15 5.184000 4.004000 15.981000 132 G A 2 "GLY " "O " 8 1 40.86 1818 + 1819 43 5.542000 6.630000 12.495000 132 G A 2 "GLY " "NH " 1 1 <> 1819 + 1820 41 4.034000 5.722000 13.897000 132 G A 2 "GLY " "CH13" 1 1 <> 1820 + 1821 41 4.893000 6.422000 15.203000 132 G A 2 "GLY " "CH22" 1 1 <> 1821 + 1822 25 6.065000 3.614000 13.906000 133 Q A 2 "GLN " "N " 7 1 41.28 1822 + 1823 3 6.602000 2.274000 14.225000 133 Q A 2 "GLN " "CA " 6 1 42.85 1823 + 1824 2 7.788000 2.307000 15.168000 133 Q A 2 "GLN " "C " 6 1 41.98 1824 + 1825 15 8.282000 1.272000 15.568000 133 Q A 2 "GLN " "O " 8 1 42.89 1825 + 1826 3 7.036000 1.557000 12.956000 133 Q A 2 "GLN " "CB " 6 1 43.35 1826 + 1827 3 5.839000 1.301000 12.015000 133 Q A 2 "GLN " "CG " 6 1 48.85 1827 + 1828 2 6.249000 0.726000 10.681000 133 Q A 2 "GLN " "CD " 6 1 52.68 1828 + 1829 15 6.698000 -0.427000 10.612000 133 Q A 2 "GLN " "OE1 " 8 1 54.82 1829 + 1830 25 6.088000 1.519000 9.608000 133 Q A 2 "GLN " "NE2 " 7 1 53.45 1830 + 1831 43 6.183000 3.945000 12.959000 133 Q A 2 "GLN " "NH " 1 1 <> 1831 + 1832 41 5.809000 1.691000 14.693000 133 Q A 2 "GLN " "CH " 1 1 <> 1832 + 1833 41 7.502000 0.607000 13.217000 133 Q A 2 "GLN " "CH13" 1 1 <> 1833 + 1834 41 7.783000 2.158000 12.437000 133 Q A 2 "GLN " "CH22" 1 1 <> 1834 + 1835 41 5.297000 2.233000 11.856000 133 Q A 2 "GLN " "CH13" 1 1 <> 1835 + 1836 41 5.135000 0.624000 12.500000 133 Q A 2 "GLN " "CH22" 1 1 <> 1836 + 1837 43 6.346000 1.185000 8.690000 133 Q A 2 "GLN " "NH21" 1 1 <> 1837 + 1838 43 5.709000 2.449000 9.719000 133 Q A 2 "GLN " "NH22" 1 1 <> 1838 + 1839 25 8.258000 3.502000 15.493000 134 F A 2 "PHE " "N " 7 1 41.17 1839 + 1840 3 9.438000 3.643000 16.309000 134 F A 2 "PHE " "CA " 6 1 39.76 1840 + 1841 2 9.119000 4.326000 17.657000 134 F A 2 "PHE " "C " 6 1 39.58 1841 + 1842 15 10.035000 4.700000 18.414000 134 F A 2 "PHE " "O " 8 1 39.02 1842 + 1843 3 10.524000 4.381000 15.516000 134 F A 2 "PHE " "CB " 6 1 39.73 1843 + 1844 2 10.922000 3.696000 14.193000 134 F A 2 "PHE " "CG " 6 1 39.75 1844 + 1845 2 11.938000 2.718000 14.162000 134 F A 2 "PHE " "CD1 " 6 1 40 1845 + 1846 2 10.302000 4.048000 12.986000 134 F A 2 "PHE " "CD2 " 6 1 38.5 1846 + 1847 2 12.307000 2.108000 12.952000 134 F A 2 "PHE " "CE1 " 6 1 38 1847 + 1848 2 10.650000 3.430000 11.778000 134 F A 2 "PHE " "CE2 " 6 1 36.78 1848 + 1849 2 11.648000 2.467000 11.765000 134 F A 2 "PHE " "CZ " 6 1 37.75 1849 + 1850 43 7.788000 4.335000 15.168000 134 F A 2 "PHE " "NH " 1 1 <> 1850 + 1851 41 9.811000 2.642000 16.526000 134 F A 2 "PHE " "CH " 1 1 <> 1851 + 1852 41 11.409000 4.501000 16.141000 134 F A 2 "PHE " "CH13" 1 1 <> 1852 + 1853 41 10.192000 5.399000 15.310000 134 F A 2 "PHE " "CH22" 1 1 <> 1853 + 1854 41 12.440000 2.432000 15.074000 134 F A 2 "PHE " "CH1 " 1 1 <> 1854 + 1855 41 9.538000 4.811000 12.974000 134 F A 2 "PHE " "CH2 " 1 1 <> 1855 + 1856 41 13.093000 1.368000 12.938000 134 F A 2 "PHE " "CH1 " 1 1 <> 1856 + 1857 41 10.142000 3.704000 10.865000 134 F A 2 "PHE " "CH2 " 1 1 <> 1857 + 1858 41 11.917000 1.992000 10.833000 134 F A 2 "PHE " "CH " 1 1 <> 1858 + 1859 25 7.813000 4.465000 17.954000 135 G A 2 "GLY " "N " 7 1 39.23 1859 + 1860 3 7.329000 5.006000 19.231000 135 G A 2 "GLY " "CA " 6 1 38.44 1860 + 1861 2 7.591000 6.497000 19.459000 135 G A 2 "GLY " "C " 6 1 37.81 1861 + 1862 15 7.398000 7.044000 20.561000 135 G A 2 "GLY " "O " 8 1 39.35 1862 + 1863 43 7.110000 4.191000 17.282000 135 G A 2 "GLY " "NH " 1 1 <> 1863 + 1864 41 7.763000 4.435000 20.052000 135 G A 2 "GLY " "CH13" 1 1 <> 1864 + 1865 41 6.261000 4.810000 19.323000 135 G A 2 "GLY " "CH22" 1 1 <> 1865 + 1866 25 8.024000 7.180000 18.410000 136 V A 2 "VAL " "N " 7 1 36.35 1866 + 1867 3 8.331000 8.608000 18.506000 136 V A 2 "VAL " "CA " 6 1 34.2 1867 + 1868 2 7.416000 9.483000 17.592000 136 V A 2 "VAL " "C " 6 1 33.52 1868 + 1869 15 7.806000 10.578000 17.177000 136 V A 2 "VAL " "O " 8 1 33.32 1869 + 1870 3 9.837000 8.844000 18.221000 136 V A 2 "VAL " "CB " 6 1 34.04 1870 + 1871 3 10.664000 8.339000 19.383000 136 V A 2 "VAL " "CG1 " 6 1 32.79 1871 + 1872 3 10.270000 8.158000 16.933000 136 V A 2 "VAL " "CG2 " 6 1 32.14 1872 + 1873 43 8.148000 6.716000 17.522000 136 V A 2 "VAL " "NH " 1 1 <> 1873 + 1874 41 8.145000 8.911000 19.536000 136 V A 2 "VAL " "CH " 1 1 <> 1874 + 1875 41 10.006000 9.916000 18.116000 136 V A 2 "VAL " "CH " 1 1 <> 1875 + 1876 41 11.721000 8.507000 19.178000 136 V A 2 "VAL " "CH11" 1 1 <> 1876 + 1877 41 10.381000 8.873000 20.290000 136 V A 2 "VAL " "CH12" 1 1 <> 1877 + 1878 41 10.486000 7.272000 19.520000 136 V A 2 "VAL " "CH13" 1 1 <> 1878 + 1879 41 11.330000 8.342000 16.761000 136 V A 2 "VAL " "CH21" 1 1 <> 1879 + 1880 41 10.097000 7.085000 17.016000 136 V A 2 "VAL " "CH22" 1 1 <> 1880 + 1881 41 9.693000 8.555000 16.098000 136 V A 2 "VAL " "CH23" 1 1 <> 1881 + 1882 25 6.217000 8.979000 17.268000 137 G A 2 "GLY " "N " 7 1 31.74 1882 + 1883 3 5.338000 9.649000 16.355000 137 G A 2 "GLY " "CA " 6 1 31.56 1883 + 1884 2 4.870000 10.999000 16.854000 137 G A 2 "GLY " "C " 6 1 32.13 1884 + 1885 15 4.488000 11.812000 16.050000 137 G A 2 "GLY " "O " 8 1 33.24 1885 + 1886 43 5.911000 8.104000 17.670000 137 G A 2 "GLY " "NH " 1 1 <> 1886 + 1887 41 4.473000 9.017000 16.156000 137 G A 2 "GLY " "CH13" 1 1 <> 1887 + 1888 41 5.839000 9.772000 15.395000 137 G A 2 "GLY " "CH22" 1 1 <> 1888 + 1889 25 4.881000 11.233000 18.164000 138 F A 2 "PHE " "N " 7 1 31.8 1889 + 1890 3 4.594000 12.553000 18.727000 138 F A 2 "PHE " "CA " 6 1 32.13 1890 + 1891 2 5.379000 13.679000 18.067000 138 F A 2 "PHE " "C " 6 1 31.74 1891 + 1892 15 4.839000 14.748000 17.822000 138 F A 2 "PHE " "O " 8 1 32.69 1892 + 1893 3 4.805000 12.603000 20.262000 138 F A 2 "PHE " "CB " 6 1 31.21 1893 + 1894 2 4.730000 14.010000 20.833000 138 F A 2 "PHE " "CG " 6 1 30.3 1894 + 1895 2 3.473000 14.667000 20.982000 138 F A 2 "PHE " "CD1 " 6 1 30.4 1895 + 1896 2 5.899000 14.705000 21.159000 138 F A 2 "PHE " "CD2 " 6 1 28.08 1896 + 1897 2 3.386000 15.978000 21.463000 138 F A 2 "PHE " "CE1 " 6 1 28.19 1897 + 1898 2 5.823000 16.040000 21.651000 138 F A 2 "PHE " "CE2 " 6 1 29.52 1898 + 1899 2 4.564000 16.672000 21.797000 138 F A 2 "PHE " "CZ " 6 1 28.63 1899 + 1900 43 5.093000 10.485000 18.809000 138 F A 2 "PHE " "NH " 1 1 <> 1900 + 1901 41 3.538000 12.753000 18.545000 138 F A 2 "PHE " "CH " 1 1 <> 1901 + 1902 41 5.771000 12.163000 20.509000 138 F A 2 "PHE " "CH13" 1 1 <> 1902 + 1903 41 4.061000 11.974000 20.750000 138 F A 2 "PHE " "CH22" 1 1 <> 1903 + 1904 41 2.560000 14.152000 20.721000 138 F A 2 "PHE " "CH1 " 1 1 <> 1904 + 1905 41 6.861000 14.230000 21.038000 138 F A 2 "PHE " "CH2 " 1 1 <> 1905 + 1906 41 2.421000 16.449000 21.575000 138 F A 2 "PHE " "CH1 " 1 1 <> 1906 + 1907 41 6.726000 16.571000 21.913000 138 F A 2 "PHE " "CH2 " 1 1 <> 1907 + 1908 41 4.508000 17.686000 22.164000 138 F A 2 "PHE " "CH " 1 1 <> 1908 + 1909 25 6.652000 13.461000 17.768000 139 Y A 2 "TYR " "N " 7 1 32.09 1909 + 1910 3 7.449000 14.544000 17.182000 139 Y A 2 "TYR " "CA " 6 1 30.92 1910 + 1911 2 7.086000 14.910000 15.726000 139 Y A 2 "TYR " "C " 6 1 30.88 1911 + 1912 15 7.455000 15.996000 15.224000 139 Y A 2 "TYR " "O " 8 1 29.92 1912 + 1913 3 8.917000 14.253000 17.362000 139 Y A 2 "TYR " "CB " 6 1 32.19 1913 + 1914 2 9.323000 14.169000 18.835000 139 Y A 2 "TYR " "CG " 6 1 32.62 1914 + 1915 2 9.474000 15.342000 19.588000 139 Y A 2 "TYR " "CD1 " 6 1 35.11 1915 + 1916 2 9.546000 12.923000 19.478000 139 Y A 2 "TYR " "CD2 " 6 1 30.82 1916 + 1917 2 9.826000 15.293000 20.955000 139 Y A 2 "TYR " "CE1 " 6 1 35.69 1917 + 1918 2 9.897000 12.867000 20.832000 139 Y A 2 "TYR " "CE2 " 6 1 32.7 1918 + 1919 2 10.052000 14.061000 21.555000 139 Y A 2 "TYR " "CZ " 6 1 35.18 1919 + 1920 16 10.408000 14.067000 22.882000 139 Y A 2 "TYR " "OH " 8 1 40.28 1920 + 1921 43 7.064000 12.556000 17.944000 139 Y A 2 "TYR " "NH " 1 1 <> 1921 + 1922 41 7.240000 15.432000 17.779000 139 Y A 2 "TYR " "CH " 1 1 <> 1922 + 1923 41 9.503000 15.028000 16.868000 139 Y A 2 "TYR " "CH13" 1 1 <> 1923 + 1924 41 9.164000 13.315000 16.864000 139 Y A 2 "TYR " "CH22" 1 1 <> 1924 + 1925 41 9.321000 16.305000 19.124000 139 Y A 2 "TYR " "CH1 " 1 1 <> 1925 + 1926 41 9.445000 12.003000 18.922000 139 Y A 2 "TYR " "CH2 " 1 1 <> 1926 + 1927 41 9.917000 16.207000 21.522000 139 Y A 2 "TYR " "CH1 " 1 1 <> 1927 + 1928 41 10.046000 11.911000 21.312000 139 Y A 2 "TYR " "CH2 " 1 1 <> 1928 + 1929 42 10.536000 13.165000 23.183000 139 Y A 2 "TYR " "OH " 1 1 <> 1929 + 1930 25 6.310000 14.050000 15.064000 140 S A 2 "SER " "N " 7 1 29.44 1930 + 1931 3 5.746000 14.402000 13.754000 140 S A 2 "SER " "CA " 6 1 28.96 1931 + 1932 2 4.885000 15.658000 13.824000 140 S A 2 "SER " "C " 6 1 29.5 1932 + 1933 15 4.613000 16.282000 12.795000 140 S A 2 "SER " "O " 8 1 29.53 1933 + 1934 3 4.901000 13.256000 13.184000 140 S A 2 "SER " "CB " 6 1 29.49 1934 + 1935 16 3.707000 13.109000 13.915000 140 S A 2 "SER " "OG " 8 1 24.45 1935 + 1936 43 6.104000 13.145000 15.463000 140 S A 2 "SER " "NH " 1 1 <> 1936 + 1937 41 6.571000 14.592000 13.067000 140 S A 2 "SER " "CH " 1 1 <> 1937 + 1938 41 5.471000 12.328000 13.229000 140 S A 2 "SER " "CH12" 1 1 <> 1938 + 1939 41 4.664000 13.464000 12.140000 140 S A 2 "SER " "CH23" 1 1 <> 1939 + 1940 42 3.191000 12.389000 13.545000 140 S A 2 "SER " "OH " 1 1 <> 1940 + 1941 25 4.461000 16.024000 15.047000 141 A A 2 "ALA " "N " 7 1 29.93 1941 + 1942 3 3.787000 17.300000 15.294000 141 A A 2 "ALA " "CA " 6 1 30.18 1942 + 1943 2 4.602000 18.478000 14.777000 141 A A 2 "ALA " "C " 6 1 30.74 1943 + 1944 15 4.014000 19.461000 14.322000 141 A A 2 "ALA " "O " 8 1 31.95 1944 + 1945 3 3.453000 17.489000 16.787000 141 A A 2 "ALA " "CB " 6 1 29.87 1945 + 1946 43 4.604000 15.410000 15.836000 141 A A 2 "ALA " "NH " 1 1 <> 1946 + 1947 41 2.845000 17.286000 14.746000 141 A A 2 "ALA " "CH " 1 1 <> 1947 + 1948 41 2.954000 18.447000 16.930000 141 A A 2 "ALA " "CH1 " 1 1 <> 1948 + 1949 41 2.796000 16.685000 17.117000 141 A A 2 "ALA " "CH2 " 1 1 <> 1949 + 1950 41 4.373000 17.469000 17.371000 141 A A 2 "ALA " "CH3 " 1 1 <> 1950 + 1951 25 5.935000 18.362000 14.791000 142 Y A 2 "TYR " "N " 7 1 30.08 1951 + 1952 3 6.815000 19.449000 14.340000 142 Y A 2 "TYR " "CA " 6 1 29.72 1952 + 1953 2 6.927000 19.618000 12.810000 142 Y A 2 "TYR " "C " 6 1 29.55 1953 + 1954 15 7.618000 20.534000 12.303000 142 Y A 2 "TYR " "O " 8 1 28.78 1954 + 1955 3 8.215000 19.371000 15.043000 142 Y A 2 "TYR " "CB " 6 1 29.68 1955 + 1956 2 8.073000 19.755000 16.481000 142 Y A 2 "TYR " "CG " 6 1 30.15 1956 + 1957 2 8.052000 21.118000 16.853000 142 Y A 2 "TYR " "CD1 " 6 1 30.2 1957 + 1958 2 7.795000 18.785000 17.458000 142 Y A 2 "TYR " "CD2 " 6 1 29.63 1958 + 1959 2 7.866000 21.493000 18.184000 142 Y A 2 "TYR " "CE1 " 6 1 27.47 1959 + 1960 2 7.579000 19.147000 18.773000 142 Y A 2 "TYR " "CE2 " 6 1 26.81 1960 + 1961 2 7.609000 20.503000 19.123000 142 Y A 2 "TYR " "CZ " 6 1 28.08 1961 + 1962 16 7.374000 20.882000 20.429000 142 Y A 2 "TYR " "OH " 8 1 27.06 1962 + 1963 43 6.364000 17.508000 15.118000 142 Y A 2 "TYR " "NH " 1 1 <> 1963 + 1964 41 6.355000 20.368000 14.703000 142 Y A 2 "TYR " "CH " 1 1 <> 1964 + 1965 41 8.907000 20.055000 14.551000 142 Y A 2 "TYR " "CH13" 1 1 <> 1965 + 1966 41 8.599000 18.353000 14.975000 142 Y A 2 "TYR " "CH22" 1 1 <> 1966 + 1967 41 8.181000 21.884000 16.103000 142 Y A 2 "TYR " "CH1 " 1 1 <> 1967 + 1968 41 7.748000 17.741000 17.185000 142 Y A 2 "TYR " "CH2 " 1 1 <> 1968 + 1969 41 7.923000 22.534000 18.465000 142 Y A 2 "TYR " "CH1 " 1 1 <> 1969 + 1970 41 7.390000 18.388000 19.518000 142 Y A 2 "TYR " "CH2 " 1 1 <> 1970 + 1971 42 7.212000 20.102000 20.965000 142 Y A 2 "TYR " "OH " 1 1 <> 1971 + 1972 25 6.263000 18.723000 12.085000 143 L A 2 "LEU " "N " 7 1 28.62 1972 + 1973 3 6.073000 18.895000 10.639000 143 L A 2 "LEU " "CA " 6 1 28.3 1973 + 1974 2 5.178000 20.103000 10.353000 143 L A 2 "LEU " "C " 6 1 27.7 1974 + 1975 15 5.355000 20.811000 9.344000 143 L A 2 "LEU " "O " 8 1 26.7 1975 + 1976 3 5.476000 17.630000 10.015000 143 L A 2 "LEU " "CB " 6 1 28.25 1976 + 1977 3 6.259000 16.319000 10.044000 143 L A 2 "LEU " "CG " 6 1 27.87 1977 + 1978 3 5.314000 15.213000 9.658000 143 L A 2 "LEU " "CD1 " 6 1 30.32 1978 + 1979 3 7.510000 16.338000 9.077000 143 L A 2 "LEU " "CD2 " 6 1 26.25 1979 + 1980 43 5.876000 17.902000 12.527000 143 L A 2 "LEU " "NH " 1 1 <> 1980 + 1981 41 7.047000 19.075000 10.184000 143 L A 2 "LEU " "CH " 1 1 <> 1981 + 1982 41 5.185000 17.846000 8.987000 143 L A 2 "LEU " "CH13" 1 1 <> 1982 + 1983 41 4.486000 17.460000 10.438000 143 L A 2 "LEU " "CH22" 1 1 <> 1983 + 1984 41 6.607000 16.142000 11.062000 143 L A 2 "LEU " "CH " 1 1 <> 1984 + 1985 41 5.844000 14.261000 9.669000 143 L A 2 "LEU " "CH11" 1 1 <> 1985 + 1986 41 4.487000 15.176000 10.368000 143 L A 2 "LEU " "CH12" 1 1 <> 1986 + 1987 41 4.925000 15.400000 8.657000 143 L A 2 "LEU " "CH13" 1 1 <> 1987 + 1988 41 8.031000 15.382000 9.137000 143 L A 2 "LEU " "CH21" 1 1 <> 1988 + 1989 41 7.176000 16.506000 8.053000 143 L A 2 "LEU " "CH22" 1 1 <> 1989 + 1990 41 8.187000 17.139000 9.374000 143 L A 2 "LEU " "CH23" 1 1 <> 1990 + 1991 25 4.196000 20.320000 11.228000 144 V A 2 "VAL " "N " 7 1 28.54 1991 + 1992 3 3.178000 21.348000 10.993000 144 V A 2 "VAL " "CA " 6 1 28.52 1992 + 1993 2 3.108000 22.476000 12.045000 144 V A 2 "VAL " "C " 6 1 29.39 1993 + 1994 15 2.566000 23.543000 11.739000 144 V A 2 "VAL " "O " 8 1 29.28 1994 + 1995 3 1.757000 20.741000 10.780000 144 V A 2 "VAL " "CB " 6 1 28.95 1995 + 1996 3 1.706000 19.750000 9.558000 144 V A 2 "VAL " "CG1 " 6 1 25.57 1996 + 1997 3 1.233000 20.104000 12.041000 144 V A 2 "VAL " "CG2 " 6 1 27.53 1997 + 1998 43 4.143000 19.771000 12.074000 144 V A 2 "VAL " "NH " 1 1 <> 1998 + 1999 41 3.445000 21.829000 10.052000 144 V A 2 "VAL " "CH " 1 1 <> 1999 + 2000 41 1.090000 21.570000 10.543000 144 V A 2 "VAL " "CH " 1 1 <> 2000 + 2001 41 0.696000 19.355000 9.452000 144 V A 2 "VAL " "CH11" 1 1 <> 2001 + 2002 41 1.985000 20.280000 8.648000 144 V A 2 "VAL " "CH12" 1 1 <> 2002 + 2003 41 2.401000 18.928000 9.727000 144 V A 2 "VAL " "CH13" 1 1 <> 2003 + 2004 41 0.241000 19.692000 11.855000 144 V A 2 "VAL " "CH21" 1 1 <> 2004 + 2005 41 1.906000 19.305000 12.352000 144 V A 2 "VAL " "CH22" 1 1 <> 2005 + 2006 41 1.172000 20.854000 12.830000 144 V A 2 "VAL " "CH23" 1 1 <> 2006 + 2007 25 3.628000 22.227000 13.263000 145 A A 2 "ALA " "N " 7 1 28.78 2007 + 2008 3 3.543000 23.142000 14.412000 145 A A 2 "ALA " "CA " 6 1 28.39 2008 + 2009 2 4.838000 23.854000 14.661000 145 A A 2 "ALA " "C " 6 1 28.45 2009 + 2010 15 5.875000 23.204000 14.687000 145 A A 2 "ALA " "O " 8 1 28.2 2010 + 2011 3 3.158000 22.374000 15.670000 145 A A 2 "ALA " "CB " 6 1 28.17 2011 + 2012 43 4.118000 21.361000 13.436000 145 A A 2 "ALA " "NH " 1 1 <> 2012 + 2013 41 2.772000 23.885000 14.208000 145 A A 2 "ALA " "CH " 1 1 <> 2013 + 2014 41 3.099000 23.063000 16.513000 145 A A 2 "ALA " "CH1 " 1 1 <> 2014 + 2015 41 2.189000 21.896000 15.523000 145 A A 2 "ALA " "CH2 " 1 1 <> 2015 + 2016 41 3.910000 21.613000 15.876000 145 A A 2 "ALA " "CH3 " 1 1 <> 2016 + 2017 25 4.803000 25.184000 14.843000 146 E A 2 "GLU " "N " 7 1 29.47 2017 + 2018 3 6.025000 25.925000 15.223000 146 E A 2 "GLU " "CA " 6 1 29.86 2018 + 2019 2 6.304000 25.817000 16.731000 146 E A 2 "GLU " "C " 6 1 29.64 2019 + 2020 15 7.453000 25.985000 17.164000 146 E A 2 "GLU " "O " 8 1 27.93 2020 + 2021 3 6.026000 27.383000 14.752000 146 E A 2 "GLU " "CB " 6 1 30.38 2021 + 2022 3 5.213000 28.310000 15.648000 146 E A 2 "GLU " "CG " 6 1 37.24 2022 + 2023 2 4.850000 29.660000 15.016000 146 E A 2 "GLU " "CD " 6 1 46.42 2023 + 2024 15 5.481000 30.059000 14.000000 146 E A 2 "GLU " "OE1 " 8 1 49.72 2024 + 2025 16 3.925000 30.351000 15.551000 146 E A 2 "GLU " "OE2 " 8 1 48.96 2025 + 2026 43 3.936000 25.688000 14.720000 146 E A 2 "GLU " "NH " 1 1 <> 2026 + 2027 41 6.856000 25.434000 14.717000 146 E A 2 "GLU " "CH " 1 1 <> 2027 + 2028 41 5.641000 27.434000 13.734000 146 E A 2 "GLU " "CH13" 1 1 <> 2028 + 2029 41 7.053000 27.744000 14.695000 146 E A 2 "GLU " "CH22" 1 1 <> 2029 + 2030 41 5.756000 28.481000 16.577000 146 E A 2 "GLU " "CH13" 1 1 <> 2030 + 2031 41 4.301000 27.801000 15.961000 146 E A 2 "GLU " "CH22" 1 1 <> 2031 + 2032 42 3.805000 31.164000 15.055000 146 E A 2 "GLU " "OH2 " 1 1 <> 2032 + 2033 25 5.243000 25.500000 17.497000 147 K A 2 "LYS " "N " 7 1 29.85 2033 + 2034 3 5.285000 25.273000 18.942000 147 K A 2 "LYS " "CA " 6 1 29.74 2034 + 2035 2 4.155000 24.281000 19.271000 147 K A 2 "LYS " "C " 6 1 29.66 2035 + 2036 15 3.045000 24.411000 18.740000 147 K A 2 "LYS " "O " 8 1 29.34 2036 + 2037 3 5.052000 26.592000 19.717000 147 K A 2 "LYS " "CB " 6 1 31.48 2037 + 2038 3 5.038000 26.435000 21.261000 147 K A 2 "LYS " "CG " 6 1 28.96 2038 + 2039 3 5.052000 27.779000 21.976000 147 K A 2 "LYS " "CD " 6 1 33.55 2039 + 2040 3 3.761000 28.485000 21.703000 147 K A 2 "LYS " "CE " 6 1 36.44 2040 + 2041 26 3.766000 29.823000 22.284000 147 K A 2 "LYS " "NZ " 7 1 37.98 2041 + 2042 43 4.329000 25.402000 17.078000 147 K A 2 "LYS " "NH " 1 1 <> 2042 + 2043 41 6.247000 24.844000 19.222000 147 K A 2 "LYS " "CH " 1 1 <> 2043 + 2044 41 4.114000 27.041000 19.391000 147 K A 2 "LYS " "CH13" 1 1 <> 2044 + 2045 41 5.816000 27.316000 19.435000 147 K A 2 "LYS " "CH22" 1 1 <> 2045 + 2046 41 5.902000 25.849000 21.574000 147 K A 2 "LYS " "CH13" 1 1 <> 2046 + 2047 41 4.152000 25.874000 21.560000 147 K A 2 "LYS " "CH22" 1 1 <> 2047 + 2048 41 5.881000 28.380000 21.602000 147 K A 2 "LYS " "CH13" 1 1 <> 2048 + 2049 41 5.158000 27.618000 23.049000 147 K A 2 "LYS " "CH22" 1 1 <> 2049 + 2050 41 2.937000 27.910000 22.124000 147 K A 2 "LYS " "CH12" 1 1 <> 2050 + 2051 41 3.608000 28.557000 20.626000 147 K A 2 "LYS " "CH23" 1 1 <> 2051 + 2052 43 2.887000 30.279000 22.087000 147 K A 2 "LYS " "NH1 " 1 1 <> 2052 + 2053 43 3.894000 29.756000 23.284000 147 K A 2 "LYS " "NH2 " 1 1 <> 2053 + 2054 25 4.439000 23.308000 20.144000 148 V A 2 "VAL " "N " 7 1 29.02 2054 + 2055 3 3.432000 22.365000 20.641000 148 V A 2 "VAL " "CA " 6 1 28.93 2055 + 2056 2 3.339000 22.581000 22.143000 148 V A 2 "VAL " "C " 6 1 29.4 2056 + 2057 15 4.378000 22.613000 22.820000 148 V A 2 "VAL " "O " 8 1 29.21 2057 + 2058 3 3.810000 20.872000 20.309000 148 V A 2 "VAL " "CB " 6 1 28.84 2058 + 2059 3 2.791000 19.879000 20.910000 148 V A 2 "VAL " "CG1 " 6 1 26.66 2059 + 2060 3 3.973000 20.681000 18.774000 148 V A 2 "VAL " "CG2 " 6 1 26.56 2060 + 2061 43 5.382000 23.199000 20.490000 148 V A 2 "VAL " "NH " 1 1 <> 2061 + 2062 41 2.469000 22.599000 20.187000 148 V A 2 "VAL " "CH " 1 1 <> 2062 + 2063 41 4.777000 20.668000 20.769000 148 V A 2 "VAL " "CH " 1 1 <> 2063 + 2064 41 3.085000 18.860000 20.660000 148 V A 2 "VAL " "CH11" 1 1 <> 2064 + 2065 41 2.767000 19.994000 21.994000 148 V A 2 "VAL " "CH12" 1 1 <> 2065 + 2066 41 1.801000 20.081000 20.501000 148 V A 2 "VAL " "CH13" 1 1 <> 2066 + 2067 41 4.234000 19.644000 18.562000 148 V A 2 "VAL " "CH21" 1 1 <> 2067 + 2068 41 3.036000 20.928000 18.275000 148 V A 2 "VAL " "CH22" 1 1 <> 2068 + 2069 41 4.763000 21.336000 18.408000 148 V A 2 "VAL " "CH23" 1 1 <> 2069 + 2070 25 2.099000 22.722000 22.636000 149 T A 2 "THR " "N " 7 1 29.21 2070 + 2071 3 1.773000 22.844000 24.040000 149 T A 2 "THR " "CA " 6 1 28.4 2071 + 2072 2 0.978000 21.622000 24.508000 149 T A 2 "THR " "C " 6 1 28.69 2072 + 2073 15 -0.039000 21.272000 23.921000 149 T A 2 "THR " "O " 8 1 29.17 2073 + 2074 3 0.965000 24.146000 24.284000 149 T A 2 "THR " "CB " 6 1 29.51 2074 + 2075 16 1.617000 25.279000 23.650000 149 T A 2 "THR " "OG1 " 8 1 27.73 2075 + 2076 3 0.928000 24.495000 25.829000 149 T A 2 "THR " "CG2 " 6 1 28.9 2076 + 2077 43 1.307000 22.749000 22.010000 149 T A 2 "THR " "NH " 1 1 <> 2077 + 2078 41 2.700000 22.897000 24.610000 149 T A 2 "THR " "CH " 1 1 <> 2078 + 2079 41 -0.049000 24.035000 23.901000 149 T A 2 "THR " "CH " 1 1 <> 2079 + 2080 42 1.105000 26.075000 23.811000 149 T A 2 "THR " "OH1 " 1 1 <> 2080 + 2081 41 0.357000 25.411000 25.982000 149 T A 2 "THR " "CH21" 1 1 <> 2081 + 2082 41 0.456000 23.678000 26.375000 149 T A 2 "THR " "CH22" 1 1 <> 2082 + 2083 41 1.945000 24.636000 26.195000 149 T A 2 "THR " "CH23" 1 1 <> 2083 + 2084 25 1.440000 20.937000 25.542000 150 V A 2 "VAL " "N " 7 1 28.01 2084 + 2085 3 0.731000 19.718000 25.939000 150 V A 2 "VAL " "CA " 6 1 27.55 2085 + 2086 2 0.149000 19.927000 27.317000 150 V A 2 "VAL " "C " 6 1 28.17 2086 + 2087 15 0.924000 20.084000 28.265000 150 V A 2 "VAL " "O " 8 1 27.85 2087 + 2088 3 1.640000 18.435000 25.933000 150 V A 2 "VAL " "CB " 6 1 27.57 2088 + 2089 3 0.847000 17.227000 26.458000 150 V A 2 "VAL " "CG1 " 6 1 23.81 2089 + 2090 3 2.163000 18.153000 24.511000 150 V A 2 "VAL " "CG2 " 6 1 25.36 2090 + 2091 43 2.261000 21.259000 26.035000 150 V A 2 "VAL " "NH " 1 1 <> 2091 + 2092 41 -0.091000 19.558000 25.241000 150 V A 2 "VAL " "CH " 1 1 <> 2092 + 2093 41 2.492000 18.607000 26.591000 150 V A 2 "VAL " "CH " 1 1 <> 2093 + 2094 41 1.484000 16.343000 26.451000 150 V A 2 "VAL " "CH11" 1 1 <> 2094 + 2095 41 0.514000 17.425000 27.477000 150 V A 2 "VAL " "CH12" 1 1 <> 2095 + 2096 41 -0.020000 17.055000 25.820000 150 V A 2 "VAL " "CH13" 1 1 <> 2096 + 2097 41 2.790000 17.262000 24.524000 150 V A 2 "VAL " "CH21" 1 1 <> 2097 + 2098 41 1.320000 17.993000 23.838000 150 V A 2 "VAL " "CH22" 1 1 <> 2098 + 2099 41 2.749000 19.004000 24.163000 150 V A 2 "VAL " "CH23" 1 1 <> 2099 + 2100 25 -1.192000 19.932000 27.436000 151 I A 2 "ILE " "N " 7 1 28.65 2100 + 2101 3 -1.847000 20.009000 28.760000 151 I A 2 "ILE " "CA " 6 1 29.04 2101 + 2102 2 -2.301000 18.610000 29.187000 151 I A 2 "ILE " "C " 6 1 29.41 2102 + 2103 15 -2.966000 17.891000 28.422000 151 I A 2 "ILE " "O " 8 1 29.65 2103 + 2104 3 -3.045000 21.024000 28.778000 151 I A 2 "ILE " "CB " 6 1 29.45 2104 + 2105 3 -2.748000 22.280000 27.937000 151 I A 2 "ILE " "CG1 " 6 1 30.28 2105 + 2106 3 -3.467000 21.394000 30.249000 151 I A 2 "ILE " "CG2 " 6 1 27.76 2106 + 2107 3 -1.923000 23.263000 28.606000 151 I A 2 "ILE " "CD1 " 6 1 31.29 2107 + 2108 43 -1.772000 19.883000 26.611000 151 I A 2 "ILE " "NH " 1 1 <> 2108 + 2109 41 -1.105000 20.354000 29.480000 151 I A 2 "ILE " "CH " 1 1 <> 2109 + 2110 41 -3.896000 20.523000 28.317000 151 I A 2 "ILE " "CH " 1 1 <> 2110 + 2111 41 -3.687000 22.743000 27.635000 151 I A 2 "ILE " "CH13" 1 1 <> 2111 + 2112 41 -2.271000 21.984000 27.002000 151 I A 2 "ILE " "CH12" 1 1 <> 2112 + 2113 41 -4.299000 22.098000 30.223000 151 I A 2 "ILE " "CH21" 1 1 <> 2113 + 2114 41 -3.773000 20.491000 30.778000 151 I A 2 "ILE " "CH22" 1 1 <> 2114 + 2115 41 -2.622000 21.849000 30.766000 151 I A 2 "ILE " "CH23" 1 1 <> 2115 + 2116 41 -1.763000 24.114000 27.944000 151 I A 2 "ILE " "CH11" 1 1 <> 2116 + 2117 41 -2.422000 23.599000 29.515000 151 I A 2 "ILE " "CH12" 1 1 <> 2117 + 2118 41 -0.962000 22.817000 28.863000 151 I A 2 "ILE " "CH13" 1 1 <> 2118 + 2119 25 -1.931000 18.183000 30.389000 152 T A 2 "THR " "N " 7 1 28.98 2119 + 2120 3 -2.210000 16.793000 30.726000 152 T A 2 "THR " "CA " 6 1 29.16 2120 + 2121 2 -2.483000 16.599000 32.188000 152 T A 2 "THR " "C " 6 1 29.34 2121 + 2122 15 -1.881000 17.272000 33.031000 152 T A 2 "THR " "O " 8 1 30.02 2122 + 2123 3 -1.082000 15.826000 30.195000 152 T A 2 "THR " "CB " 6 1 29.02 2123 + 2124 16 -1.489000 14.469000 30.374000 152 T A 2 "THR " "OG1 " 8 1 24.77 2124 + 2125 3 0.243000 15.945000 31.036000 152 T A 2 "THR " "CG2 " 6 1 29.52 2125 + 2126 43 -1.474000 18.815000 31.031000 152 T A 2 "THR " "NH " 1 1 <> 2126 + 2127 41 -3.125000 16.523000 30.200000 152 T A 2 "THR " "CH " 1 1 <> 2127 + 2128 41 -0.880000 16.024000 29.142000 152 T A 2 "THR " "CH " 1 1 <> 2128 + 2129 42 -0.801000 13.883000 30.050000 152 T A 2 "THR " "OH1 " 1 1 <> 2129 + 2130 41 0.991000 15.262000 30.635000 152 T A 2 "THR " "CH21" 1 1 <> 2130 + 2131 41 0.618000 16.967000 30.981000 152 T A 2 "THR " "CH22" 1 1 <> 2131 + 2132 41 0.038000 15.689000 32.076000 152 T A 2 "THR " "CH23" 1 1 <> 2132 + 2133 25 -3.394000 15.678000 32.477000 153 K A 2 "LYS " "N " 7 1 30.36 2133 + 2134 3 -3.778000 15.347000 33.869000 153 K A 2 "LYS " "CA " 6 1 31.22 2134 + 2135 2 -3.880000 13.834000 34.047000 153 K A 2 "LYS " "C " 6 1 33 2135 + 2136 15 -4.732000 13.194000 33.440000 153 K A 2 "LYS " "O " 8 1 33.02 2136 + 2137 3 -5.089000 16.044000 34.263000 153 K A 2 "LYS " "CB " 6 1 30.45 2137 + 2138 3 -5.673000 15.725000 35.693000 153 K A 2 "LYS " "CG " 6 1 29.63 2138 + 2139 3 -4.956000 16.412000 36.840000 153 K A 2 "LYS " "CD " 6 1 27.95 2139 + 2140 3 -5.591000 16.089000 38.200000 153 K A 2 "LYS " "CE " 6 1 28.11 2140 + 2141 26 -5.356000 14.633000 38.620000 153 K A 2 "LYS " "NZ " 7 1 26.93 2141 + 2142 43 -3.854000 15.172000 31.734000 153 K A 2 "LYS " "NH " 1 1 <> 2142 + 2143 41 -2.992000 15.711000 34.530000 153 K A 2 "LYS " "CH " 1 1 <> 2143 + 2144 41 -5.848000 15.831000 33.510000 153 K A 2 "LYS " "CH13" 1 1 <> 2144 + 2145 41 -4.967000 17.122000 34.158000 153 K A 2 "LYS " "CH22" 1 1 <> 2145 + 2146 41 -5.662000 14.647000 35.855000 153 K A 2 "LYS " "CH13" 1 1 <> 2146 + 2147 41 -6.730000 15.989000 35.718000 153 K A 2 "LYS " "CH22" 1 1 <> 2147 + 2148 41 -4.968000 17.490000 36.681000 153 K A 2 "LYS " "CH13" 1 1 <> 2148 + 2149 41 -3.909000 16.108000 36.847000 153 K A 2 "LYS " "CH22" 1 1 <> 2149 + 2150 41 -6.662000 16.285000 38.155000 153 K A 2 "LYS " "CH12" 1 1 <> 2150 + 2151 41 -5.181000 16.756000 38.959000 153 K A 2 "LYS " "CH23" 1 1 <> 2151 + 2152 43 -5.790000 14.467000 39.517000 153 K A 2 "LYS " "NH1 " 1 1 <> 2152 + 2153 43 -5.760000 14.014000 37.931000 153 K A 2 "LYS " "NH2 " 1 1 <> 2153 + 2154 25 -2.976000 13.270000 34.853000 154 H A 2 "HIS " "N " 7 1 34.19 2154 + 2155 3 -3.020000 11.879000 35.267000 154 H A 2 "HIS " "CA " 6 1 35.68 2155 + 2156 2 -3.676000 11.799000 36.652000 154 H A 2 "HIS " "C " 6 1 37.51 2156 + 2157 15 -3.492000 12.691000 37.486000 154 H A 2 "HIS " "O " 8 1 37.82 2157 + 2158 3 -1.596000 11.341000 35.297000 154 H A 2 "HIS " "CB " 6 1 35.44 2158 + 2159 2 -1.495000 9.846000 35.350000 154 H A 2 "HIS " "CG " 6 1 36.11 2159 + 2160 31 -1.798000 9.117000 36.482000 154 H A 2 "HIS " "ND1 " 7 1 35.75 2160 + 2161 2 -1.058000 8.949000 34.433000 154 H A 2 "HIS " "CD2 " 6 1 34.81 2161 + 2162 2 -1.594000 7.833000 36.249000 154 H A 2 "HIS " "CE1 " 6 1 33.76 2162 + 2163 29 -1.144000 7.706000 35.013000 154 H A 2 "HIS " "NE2 " 7 1 37.78 2163 + 2164 43 -2.207000 13.818000 35.211000 154 H A 2 "HIS " "NH " 1 1 <> 2164 + 2165 41 -3.610000 11.306000 34.552000 154 H A 2 "HIS " "CH " 1 1 <> 2165 + 2166 41 -1.066000 11.769000 36.148000 154 H A 2 "HIS " "CH13" 1 1 <> 2166 + 2167 41 -1.053000 11.709000 34.427000 154 H A 2 "HIS " "CH22" 1 1 <> 2167 + 2168 43 -2.121000 9.588000 37.315000 154 H A 2 "HIS " "NH1 " 1 1 <> 2168 + 2169 41 -0.730000 9.287000 33.461000 154 H A 2 "HIS " "CH2 " 1 1 <> 2169 + 2170 41 -1.798000 7.105000 37.020000 154 H A 2 "HIS " "CH1 " 1 1 <> 2170 + 2171 25 -4.473000 10.760000 36.880000 155 N A 2 "ASN " "N " 7 1 39.71 2171 + 2172 3 -5.048000 10.469000 38.195000 155 N A 2 "ASN " "CA " 6 1 42.44 2172 + 2173 2 -4.104000 10.623000 39.418000 155 N A 2 "ASN " "C " 6 1 43.85 2173 + 2174 15 -4.519000 11.110000 40.482000 155 N A 2 "ASN " "O " 8 1 43.8 2174 + 2175 3 -5.607000 9.043000 38.223000 155 N A 2 "ASN " "CB " 6 1 43 2175 + 2176 2 -6.996000 8.917000 37.616000 155 N A 2 "ASN " "CG " 6 1 43.2 2176 + 2177 15 -7.743000 9.903000 37.372000 155 N A 2 "ASN " "OD1 " 8 1 43.33 2177 + 2178 25 -7.367000 7.680000 37.395000 155 N A 2 "ASN " "ND2 " 7 1 43.9 2178 + 2179 43 -4.707000 10.128000 36.127000 155 N A 2 "ASN " "NH " 1 1 <> 2179 + 2180 41 -5.886000 11.150000 38.342000 155 N A 2 "ASN " "CH " 1 1 <> 2180 + 2181 41 -5.628000 8.683000 39.252000 155 N A 2 "ASN " "CH13" 1 1 <> 2181 + 2182 41 -4.922000 8.376000 37.700000 155 N A 2 "ASN " "CH22" 1 1 <> 2182 + 2183 43 -8.274000 7.489000 36.993000 155 N A 2 "ASN " "NH21" 1 1 <> 2183 + 2184 43 -6.746000 6.918000 37.626000 155 N A 2 "ASN " "NH22" 1 1 <> 2184 + 2185 25 -2.858000 10.195000 39.275000 156 D A 2 "ASP " "N " 7 1 44.82 2185 + 2186 3 -1.970000 10.167000 40.433000 156 D A 2 "ASP " "CA " 6 1 47.35 2186 + 2187 2 -1.267000 11.507000 40.743000 156 D A 2 "ASP " "C " 6 1 47.17 2187 + 2188 15 -0.537000 11.626000 41.751000 156 D A 2 "ASP " "O " 8 1 48.12 2188 + 2189 3 -0.934000 9.043000 40.265000 156 D A 2 "ASP " "CB " 6 1 48.7 2189 + 2190 2 -1.550000 7.634000 40.450000 156 D A 2 "ASP " "CG " 6 1 52.35 2190 + 2191 15 -2.629000 7.495000 41.107000 156 D A 2 "ASP " "OD1 " 8 1 55.55 2191 + 2192 16 -1.007000 6.604000 39.987000 156 D A 2 "ASP " "OD2 " 8 1 55.48 2192 + 2193 43 -2.529000 9.891000 38.370000 156 D A 2 "ASP " "NH " 1 1 <> 2193 + 2194 41 -2.580000 9.915000 41.300000 156 D A 2 "ASP " "CH " 1 1 <> 2194 + 2195 41 -0.127000 9.183000 40.985000 156 D A 2 "ASP " "CH13" 1 1 <> 2195 + 2196 41 -0.480000 9.113000 39.276000 156 D A 2 "ASP " "CH22" 1 1 <> 2196 + 2197 42 -1.539000 5.835000 40.206000 156 D A 2 "ASP " "OH2 " 1 1 <> 2197 + 2198 25 -1.513000 12.511000 39.900000 157 D A 2 "ASP " "N " 7 1 45.35 2198 + 2199 3 -0.663000 13.684000 39.818000 157 D A 2 "ASP " "CA " 6 1 43.43 2199 + 2200 2 -1.474000 14.990000 39.607000 157 D A 2 "ASP " "C " 6 1 42.18 2200 + 2201 15 -2.714000 14.972000 39.569000 157 D A 2 "ASP " "O " 8 1 41.95 2201 + 2202 3 0.364000 13.448000 38.708000 157 D A 2 "ASP " "CB " 6 1 43.37 2202 + 2203 2 1.718000 14.059000 39.012000 157 D A 2 "ASP " "CG " 6 1 45.54 2203 + 2204 15 1.781000 15.107000 39.700000 157 D A 2 "ASP " "OD1 " 8 1 43.95 2204 + 2205 16 2.794000 13.583000 38.572000 157 D A 2 "ASP " "OD2 " 8 1 50.53 2205 + 2206 43 -2.316000 12.472000 39.288000 157 D A 2 "ASP " "NH " 1 1 <> 2206 + 2207 41 -0.123000 13.773000 40.761000 157 D A 2 "ASP " "CH " 1 1 <> 2207 + 2208 41 -0.015000 13.856000 37.771000 157 D A 2 "ASP " "CH13" 1 1 <> 2208 + 2209 41 0.479000 12.377000 38.543000 157 D A 2 "ASP " "CH22" 1 1 <> 2209 + 2210 42 3.530000 14.117000 38.880000 157 D A 2 "ASP " "OH2 " 1 1 <> 2210 + 2211 25 -0.773000 16.117000 39.522000 158 E A 2 "GLU " "N " 7 1 40.46 2211 + 2212 3 -1.361000 17.426000 39.241000 158 E A 2 "GLU " "CA " 6 1 39.72 2212 + 2213 2 -1.529000 17.616000 37.737000 158 E A 2 "GLU " "C " 6 1 37.36 2213 + 2214 15 -1.024000 16.811000 36.952000 158 E A 2 "GLU " "O " 8 1 36.97 2214 + 2215 3 -0.429000 18.527000 39.784000 158 E A 2 "GLU " "CB " 6 1 41.39 2215 + 2216 3 -0.317000 18.614000 41.324000 158 E A 2 "GLU " "CG " 6 1 48.98 2216 + 2217 2 -1.690000 18.730000 41.982000 158 E A 2 "GLU " "CD " 6 1 59.72 2217 + 2218 15 -2.049000 17.884000 42.868000 158 E A 2 "GLU " "OE1 " 8 1 63.62 2218 + 2219 16 -2.440000 19.673000 41.584000 158 E A 2 "GLU " "OE2 " 8 1 64.67 2219 + 2220 43 0.228000 16.100000 39.655000 158 E A 2 "GLU " "NH " 1 1 <> 2220 + 2221 41 -2.333000 17.500000 39.728000 158 E A 2 "GLU " "CH " 1 1 <> 2221 + 2222 41 -0.746000 19.493000 39.391000 158 E A 2 "GLU " "CH13" 1 1 <> 2222 + 2223 41 0.566000 18.399000 39.358000 158 E A 2 "GLU " "CH22" 1 1 <> 2223 + 2224 41 0.289000 19.478000 41.595000 158 E A 2 "GLU " "CH13" 1 1 <> 2224 + 2225 41 0.192000 17.727000 41.701000 158 E A 2 "GLU " "CH22" 1 1 <> 2225 + 2226 42 -3.270000 19.647000 42.065000 158 E A 2 "GLU " "OH2 " 1 1 <> 2226 + 2227 25 -2.228000 18.673000 37.326000 159 Q A 2 "GLN " "N " 7 1 35.21 2227 + 2228 3 -2.298000 19.049000 35.921000 159 Q A 2 "GLN " "CA " 6 1 34.44 2228 + 2229 2 -1.052000 19.847000 35.566000 159 Q A 2 "GLN " "C " 6 1 34.58 2229 + 2230 15 -0.660000 20.746000 36.321000 159 Q A 2 "GLN " "O " 8 1 35.99 2230 + 2231 3 -3.563000 19.835000 35.636000 159 Q A 2 "GLN " "CB " 6 1 33.67 2231 + 2232 3 -3.860000 20.146000 34.190000 159 Q A 2 "GLN " "CG " 6 1 34.31 2232 + 2233 2 -5.304000 20.600000 33.983000 159 Q A 2 "GLN " "CD " 6 1 32.97 2233 + 2234 15 -6.210000 19.893000 34.388000 159 Q A 2 "GLN " "OE1 " 8 1 34.54 2234 + 2235 25 -5.515000 21.745000 33.331000 159 Q A 2 "GLN " "NE2 " 7 1 29.63 2235 + 2236 43 -2.729000 19.239000 37.996000 159 Q A 2 "GLN " "NH " 1 1 <> 2236 + 2237 41 -2.311000 18.140000 35.319000 159 Q A 2 "GLN " "CH " 1 1 <> 2237 + 2238 41 -3.544000 20.764000 36.206000 159 Q A 2 "GLN " "CH13" 1 1 <> 2238 + 2239 41 -4.415000 19.314000 36.073000 159 Q A 2 "GLN " "CH22" 1 1 <> 2239 + 2240 41 -3.667000 19.262000 33.582000 159 Q A 2 "GLN " "CH13" 1 1 <> 2240 + 2241 41 -3.182000 20.924000 33.840000 159 Q A 2 "GLN " "CH22" 1 1 <> 2241 + 2242 43 -6.458000 22.073000 33.178000 159 Q A 2 "GLN " "NH21" 1 1 <> 2242 + 2243 43 -4.732000 22.284000 32.991000 159 Q A 2 "GLN " "NH22" 1 1 <> 2243 + 2244 25 -0.444000 19.524000 34.416000 160 Y A 2 "TYR " "N " 7 1 34.28 2244 + 2245 3 0.772000 20.188000 33.910000 160 Y A 2 "TYR " "CA " 6 1 33.64 2245 + 2246 2 0.646000 20.654000 32.488000 160 Y A 2 "TYR " "C " 6 1 33.95 2246 + 2247 15 -0.138000 20.117000 31.702000 160 Y A 2 "TYR " "O " 8 1 33.69 2247 + 2248 3 1.993000 19.260000 33.931000 160 Y A 2 "TYR " "CB " 6 1 33.47 2248 + 2249 2 2.355000 18.770000 35.320000 160 Y A 2 "TYR " "CG " 6 1 34.62 2249 + 2250 2 3.114000 19.569000 36.213000 160 Y A 2 "TYR " "CD1 " 6 1 35.25 2250 + 2251 2 1.891000 17.529000 35.755000 160 Y A 2 "TYR " "CD2 " 6 1 32.48 2251 + 2252 2 3.416000 19.102000 37.503000 160 Y A 2 "TYR " "CE1 " 6 1 35.64 2252 + 2253 2 2.183000 17.068000 36.979000 160 Y A 2 "TYR " "CE2 " 6 1 35.45 2253 + 2254 2 2.921000 17.824000 37.858000 160 Y A 2 "TYR " "CZ " 6 1 37.86 2254 + 2255 16 3.147000 17.239000 39.078000 160 Y A 2 "TYR " "OH " 8 1 40.76 2255 + 2256 43 -0.817000 18.785000 33.838000 160 Y A 2 "TYR " "NH " 1 1 <> 2256 + 2257 41 0.983000 21.052000 34.540000 160 Y A 2 "TYR " "CH " 1 1 <> 2257 + 2258 41 2.848000 19.777000 33.496000 160 Y A 2 "TYR " "CH13" 1 1 <> 2258 + 2259 41 1.808000 18.404000 33.282000 160 Y A 2 "TYR " "CH22" 1 1 <> 2259 + 2260 41 3.463000 20.543000 35.903000 160 Y A 2 "TYR " "CH1 " 1 1 <> 2260 + 2261 41 1.284000 16.920000 35.101000 160 Y A 2 "TYR " "CH2 " 1 1 <> 2261 + 2262 41 4.002000 19.712000 38.175000 160 Y A 2 "TYR " "CH1 " 1 1 <> 2262 + 2263 41 1.837000 16.092000 37.285000 160 Y A 2 "TYR " "CH2 " 1 1 <> 2263 + 2264 42 2.723000 16.378000 39.104000 160 Y A 2 "TYR " "OH " 1 1 <> 2264 + 2265 25 1.451000 21.668000 32.188000 161 A A 2 "ALA " "N " 7 1 33.01 2265 + 2266 3 1.672000 22.151000 30.836000 161 A A 2 "ALA " "CA " 6 1 31.57 2266 + 2267 2 3.150000 21.969000 30.513000 161 A A 2 "ALA " "C " 6 1 30.56 2267 + 2268 15 4.014000 22.499000 31.231000 161 A A 2 "ALA " "O " 8 1 29.42 2268 + 2269 3 1.247000 23.632000 30.695000 161 A A 2 "ALA " "CB " 6 1 30.82 2269 + 2270 43 1.951000 22.150000 32.921000 161 A A 2 "ALA " "NH " 1 1 <> 2270 + 2271 41 1.083000 21.548000 30.145000 161 A A 2 "ALA " "CH " 1 1 <> 2271 + 2272 41 1.424000 23.966000 29.673000 161 A A 2 "ALA " "CH1 " 1 1 <> 2272 + 2273 41 0.187000 23.730000 30.930000 161 A A 2 "ALA " "CH2 " 1 1 <> 2273 + 2274 41 1.830000 24.245000 31.383000 161 A A 2 "ALA " "CH3 " 1 1 <> 2274 + 2275 25 3.377000 21.160000 29.471000 162 W A 2 "TRP " "N " 7 1 29.17 2275 + 2276 3 4.632000 21.017000 28.738000 162 W A 2 "TRP " "CA " 6 1 28.67 2276 + 2277 2 4.552000 21.871000 27.460000 162 W A 2 "TRP " "C " 6 1 28.13 2277 + 2278 15 3.505000 21.940000 26.814000 162 W A 2 "TRP " "O " 8 1 29.25 2278 + 2279 3 4.824000 19.537000 28.375000 162 W A 2 "TRP " "CB " 6 1 27.97 2279 + 2280 2 6.008000 19.134000 27.536000 162 W A 2 "TRP " "CG " 6 1 25.38 2280 + 2281 2 7.121000 18.505000 27.971000 162 W A 2 "TRP " "CD1 " 6 1 25.77 2281 + 2282 2 6.147000 19.241000 26.093000 162 W A 2 "TRP " "CD2 " 6 1 27.93 2282 + 2283 25 7.972000 18.233000 26.915000 162 W A 2 "TRP " "NE1 " 7 1 27.52 2283 + 2284 2 7.409000 18.680000 25.751000 162 W A 2 "TRP " "CE2 " 6 1 26.45 2284 + 2285 2 5.341000 19.779000 25.054000 162 W A 2 "TRP " "CE3 " 6 1 25.59 2285 + 2286 1 7.884000 18.614000 24.422000 162 W A 2 "TRP " "CZ2 " 6 1 25.29 2286 + 2287 2 5.824000 19.711000 23.730000 162 W A 2 "TRP " "CZ3 " 6 1 28.07 2287 + 2288 2 7.084000 19.134000 23.436000 162 W A 2 "TRP " "CH2 " 6 1 27.23 2288 + 2289 43 2.637000 20.569000 29.120000 162 W A 2 "TRP " "NH " 1 1 <> 2289 + 2290 41 5.462000 21.356000 29.357000 162 W A 2 "TRP " "CH " 1 1 <> 2290 + 2291 41 3.913000 19.165000 27.906000 162 W A 2 "TRP " "CH13" 1 1 <> 2291 + 2292 41 4.818000 18.943000 29.289000 162 W A 2 "TRP " "CH22" 1 1 <> 2292 + 2293 41 7.242000 18.286000 29.022000 162 W A 2 "TRP " "CH1 " 1 1 <> 2293 + 2294 43 8.854000 17.770000 27.083000 162 W A 2 "TRP " "NH1 " 1 1 <> 2294 + 2295 41 4.386000 20.225000 25.288000 162 W A 2 "TRP " "CH3 " 1 1 <> 2295 + 2296 41 8.844000 18.166000 24.213000 162 W A 2 "TRP " "CH2 " 1 1 <> 2296 + 2297 41 5.230000 20.103000 22.918000 162 W A 2 "TRP " "CH3 " 1 1 <> 2297 + 2298 41 7.410000 19.109000 22.407000 162 W A 2 "TRP " "CH2 " 1 1 <> 2298 + 2299 25 5.640000 22.534000 27.097000 163 E A 2 "GLU " "N " 7 1 27.48 2299 + 2300 3 5.660000 23.285000 25.837000 163 E A 2 "GLU " "CA " 6 1 28 2300 + 2301 2 7.089000 23.562000 25.507000 163 E A 2 "GLU " "C " 6 1 27.1 2301 + 2302 15 7.888000 23.714000 26.395000 163 E A 2 "GLU " "O " 8 1 26.58 2302 + 2303 3 4.790000 24.538000 25.947000 163 E A 2 "GLU " "CB " 6 1 27.42 2303 + 2304 3 5.161000 25.638000 24.967000 163 E A 2 "GLU " "CG " 6 1 30.23 2304 + 2305 2 4.258000 26.850000 25.083000 163 E A 2 "GLU " "CD " 6 1 32.37 2305 + 2306 15 4.650000 27.819000 25.764000 163 E A 2 "GLU " "OE1 " 8 1 39.66 2306 + 2307 16 3.159000 26.830000 24.491000 163 E A 2 "GLU " "OE2 " 8 1 41.27 2307 + 2308 43 6.459000 22.523000 27.688000 163 E A 2 "GLU " "NH " 1 1 <> 2308 + 2309 41 5.246000 22.650000 25.054000 163 E A 2 "GLU " "CH " 1 1 <> 2309 + 2310 41 4.843000 24.927000 26.964000 163 E A 2 "GLU " "CH13" 1 1 <> 2310 + 2311 41 3.744000 24.265000 25.805000 163 E A 2 "GLU " "CH22" 1 1 <> 2311 + 2312 41 5.115000 25.248000 23.950000 163 E A 2 "GLU " "CH13" 1 1 <> 2312 + 2313 41 6.195000 25.939000 25.135000 163 E A 2 "GLU " "CH22" 1 1 <> 2313 + 2314 42 2.695000 27.655000 24.650000 163 E A 2 "GLU " "OH2 " 1 1 <> 2314 + 2315 25 7.137000 23.165000 23.955000 164 S A 2 "SER " "N " 7 1 27.64 2315 + 2316 3 8.406000 23.292000 23.261000 164 S A 2 "SER " "CA " 6 1 28.44 2316 + 2317 2 8.265000 23.828000 21.806000 164 S A 2 "SER " "C " 6 1 30.01 2317 + 2318 15 7.358000 23.439000 21.042000 164 S A 2 "SER " "O " 8 1 29.27 2318 + 2319 3 9.189000 21.964000 23.258000 164 S A 2 "SER " "CB " 6 1 28.35 2319 + 2320 16 10.411000 22.171000 22.549000 164 S A 2 "SER " "OG " 8 1 27.35 2320 + 2321 43 6.301000 22.839000 23.491000 164 S A 2 "SER " "NH " 1 1 <> 2321 + 2322 41 9.004000 24.016000 23.814000 164 S A 2 "SER " "CH " 1 1 <> 2322 + 2323 41 8.602000 21.197000 22.753000 164 S A 2 "SER " "CH12" 1 1 <> 2323 + 2324 41 9.410000 21.671000 24.284000 164 S A 2 "SER " "CH23" 1 1 <> 2324 + 2325 42 10.916000 21.354000 22.535000 164 S A 2 "SER " "OH " 1 1 <> 2325 + 2326 25 9.174000 24.740000 21.459000 165 S A 2 "SER " "N " 7 1 30.57 2326 + 2327 3 9.322000 25.250000 20.121000 165 S A 2 "SER " "CA " 6 1 32.12 2327 + 2328 2 10.542000 24.634000 19.453000 165 S A 2 "SER " "C " 6 1 31.92 2328 + 2329 15 11.108000 25.227000 18.551000 165 S A 2 "SER " "O " 8 1 32.06 2329 + 2330 3 9.474000 26.784000 20.137000 165 S A 2 "SER " "CB " 6 1 32.28 2330 + 2331 16 8.291000 27.410000 20.578000 165 S A 2 "SER " "OG " 8 1 34.14 2331 + 2332 43 9.807000 25.111000 22.153000 165 S A 2 "SER " "NH " 1 1 <> 2332 + 2333 41 8.435000 24.989000 19.544000 165 S A 2 "SER " "CH " 1 1 <> 2333 + 2334 41 9.718000 27.135000 19.134000 165 S A 2 "SER " "CH12" 1 1 <> 2334 + 2335 41 10.298000 27.060000 20.795000 165 S A 2 "SER " "CH23" 1 1 <> 2335 + 2336 42 8.413000 28.362000 20.578000 165 S A 2 "SER " "OH " 1 1 <> 2336 + 2337 25 10.886000 23.415000 19.858000 166 A A 2 "ALA " "N " 7 1 32.53 2337 + 2338 3 12.181000 22.801000 19.596000 166 A A 2 "ALA " "CA " 6 1 32.9 2338 + 2339 2 13.351000 23.754000 20.051000 166 A A 2 "ALA " "C " 6 1 33.09 2339 + 2340 15 13.261000 24.393000 21.119000 166 A A 2 "ALA " "O " 8 1 33.08 2340 + 2341 3 12.281000 22.382000 18.138000 166 A A 2 "ALA " "CB " 6 1 32.79 2341 + 2342 43 10.231000 22.853000 20.383000 166 A A 2 "ALA " "NH " 1 1 <> 2342 + 2343 41 12.242000 21.896000 20.201000 166 A A 2 "ALA " "CH " 1 1 <> 2343 + 2344 41 13.254000 21.925000 17.957000 166 A A 2 "ALA " "CH1 " 1 1 <> 2344 + 2345 41 11.494000 21.663000 17.911000 166 A A 2 "ALA " "CH2 " 1 1 <> 2345 + 2346 41 12.167000 23.258000 17.499000 166 A A 2 "ALA " "CH3 " 1 1 <> 2346 + 2347 25 14.393000 23.879000 19.246000 167 G A 2 "GLY " "N " 7 1 32.77 2347 + 2348 3 15.573000 24.649000 19.628000 167 G A 2 "GLY " "CA " 6 1 33 2348 + 2349 2 16.348000 24.073000 20.818000 167 G A 2 "GLY " "C " 6 1 32.7 2349 + 2350 15 17.202000 24.758000 21.420000 167 G A 2 "GLY " "O " 8 1 33.77 2350 + 2351 43 14.386000 23.435000 18.339000 167 G A 2 "GLY " "NH " 1 1 <> 2351 + 2352 41 15.278000 25.674000 19.851000 167 G A 2 "GLY " "CH13" 1 1 <> 2352 + 2353 41 16.240000 24.736000 18.771000 167 G A 2 "GLY " "CH22" 1 1 <> 2353 + 2354 25 16.023000 22.831000 21.164000 168 G A 2 "GLY " "N " 7 1 31.3 2354 + 2355 3 16.782000 22.051000 22.118000 168 G A 2 "GLY " "CA " 6 1 31.04 2355 + 2356 2 16.303000 22.082000 23.546000 168 G A 2 "GLY " "C " 6 1 30.8 2356 + 2357 15 16.919000 21.435000 24.395000 168 G A 2 "GLY " "O " 8 1 30.86 2357 + 2358 43 15.212000 22.389000 20.755000 168 G A 2 "GLY " "NH " 1 1 <> 2358 + 2359 41 17.827000 22.359000 22.083000 168 G A 2 "GLY " "CH13" 1 1 <> 2359 + 2360 41 16.831000 21.017000 21.778000 168 G A 2 "GLY " "CH22" 1 1 <> 2360 + 2361 25 15.237000 22.852000 23.810000 169 S A 2 "SER " "N " 7 1 30.66 2361 + 2362 3 14.651000 22.960000 25.146000 169 S A 2 "SER " "CA " 6 1 30.17 2362 + 2363 2 13.151000 22.783000 25.180000 169 S A 2 "SER " "C " 6 1 30.39 2363 + 2364 15 12.438000 22.965000 24.150000 169 S A 2 "SER " "O " 8 1 29.34 2364 + 2365 3 15.005000 24.283000 25.836000 169 S A 2 "SER " "CB " 6 1 29.62 2365 + 2366 16 14.353000 25.376000 25.217000 169 S A 2 "SER " "OG " 8 1 31.48 2366 + 2367 43 14.805000 23.388000 23.071000 169 S A 2 "SER " "NH " 1 1 <> 2367 + 2368 41 15.081000 22.160000 25.749000 169 S A 2 "SER " "CH " 1 1 <> 2368 + 2369 41 16.084000 24.435000 25.798000 169 S A 2 "SER " "CH12" 1 1 <> 2369 + 2370 41 14.714000 24.234000 26.885000 169 S A 2 "SER " "CH23" 1 1 <> 2370 + 2371 42 14.592000 26.189000 25.668000 169 S A 2 "SER " "OH " 1 1 <> 2371 + 2372 25 12.693000 22.448000 26.394000 170 F A 2 "PHE " "N " 7 1 28.7 2372 + 2373 3 11.288000 22.362000 26.702000 170 F A 2 "PHE " "CA " 6 1 29.2 2373 + 2374 2 10.985000 22.915000 28.102000 170 F A 2 "PHE " "C " 6 1 29.53 2374 + 2375 15 11.880000 22.943000 28.982000 170 F A 2 "PHE " "O " 8 1 28.98 2375 + 2376 3 10.731000 20.900000 26.472000 170 F A 2 "PHE " "CB " 6 1 28.5 2376 + 2377 2 11.220000 19.877000 27.454000 170 F A 2 "PHE " "CG " 6 1 29.19 2377 + 2378 2 10.496000 19.617000 28.617000 170 F A 2 "PHE " "CD1 " 6 1 27.5 2378 + 2379 2 12.387000 19.107000 27.197000 170 F A 2 "PHE " "CD2 " 6 1 27.9 2379 + 2380 2 10.952000 18.594000 29.524000 170 F A 2 "PHE " "CE1 " 6 1 27.29 2380 + 2381 2 12.833000 18.086000 28.115000 170 F A 2 "PHE " "CE2 " 6 1 26.9 2381 + 2382 2 12.116000 17.841000 29.257000 170 F A 2 "PHE " "CZ " 6 1 23.73 2382 + 2383 43 13.342000 22.243000 27.140000 170 F A 2 "PHE " "NH " 1 1 <> 2383 + 2384 41 10.772000 23.008000 25.992000 170 F A 2 "PHE " "CH " 1 1 <> 2384 + 2385 41 10.976000 20.575000 25.461000 170 F A 2 "PHE " "CH13" 1 1 <> 2385 + 2386 41 9.641000 20.923000 26.487000 170 F A 2 "PHE " "CH22" 1 1 <> 2386 + 2387 41 9.600000 20.181000 28.833000 170 F A 2 "PHE " "CH1 " 1 1 <> 2387 + 2388 41 12.961000 19.280000 26.299000 170 F A 2 "PHE " "CH2 " 1 1 <> 2388 + 2389 41 10.400000 18.390000 30.430000 170 F A 2 "PHE " "CH1 " 1 1 <> 2389 + 2390 41 13.727000 17.520000 27.900000 170 F A 2 "PHE " "CH2 " 1 1 <> 2390 + 2391 41 12.436000 17.078000 29.951000 170 F A 2 "PHE " "CH " 1 1 <> 2391 + 2392 25 9.745000 23.361000 28.310000 171 T A 2 "THR " "N " 7 1 29.27 2392 + 2393 3 9.329000 23.774000 29.645000 171 T A 2 "THR " "CA " 6 1 29.73 2393 + 2394 2 8.232000 22.894000 30.210000 171 T A 2 "THR " "C " 6 1 30.98 2394 + 2395 15 7.419000 22.315000 29.470000 171 T A 2 "THR " "O " 8 1 30.05 2395 + 2396 3 8.839000 25.206000 29.657000 171 T A 2 "THR " "CB " 6 1 29.62 2396 + 2397 16 7.661000 25.327000 28.824000 171 T A 2 "THR " "OG1 " 8 1 30.5 2397 + 2398 3 9.908000 26.194000 29.049000 171 T A 2 "THR " "CG2 " 6 1 31.82 2398 + 2399 43 9.092000 23.413000 27.542000 171 T A 2 "THR " "NH " 1 1 <> 2399 + 2400 41 10.193000 23.706000 30.306000 171 T A 2 "THR " "CH " 1 1 <> 2400 + 2401 41 8.600000 25.505000 30.678000 171 T A 2 "THR " "CH " 1 1 <> 2401 + 2402 42 7.353000 26.236000 28.834000 171 T A 2 "THR " "OH1 " 1 1 <> 2402 + 2403 41 9.519000 27.212000 29.075000 171 T A 2 "THR " "CH21" 1 1 <> 2403 + 2404 41 10.826000 26.141000 29.634000 171 T A 2 "THR " "CH22" 1 1 <> 2404 + 2405 41 10.118000 25.912000 28.017000 171 T A 2 "THR " "CH23" 1 1 <> 2405 + 2406 25 8.206000 22.828000 31.540000 172 V A 2 "VAL " "N " 7 1 32.92 2406 + 2407 3 7.108000 22.253000 32.321000 172 V A 2 "VAL " "CA " 6 1 35.13 2407 + 2408 2 6.724000 23.222000 33.485000 172 V A 2 "VAL " "C " 6 1 36.76 2408 + 2409 15 7.596000 23.750000 34.183000 172 V A 2 "VAL " "O " 8 1 34.77 2409 + 2410 3 7.529000 20.864000 32.925000 172 V A 2 "VAL " "CB " 6 1 35.21 2410 + 2411 3 6.460000 20.343000 33.886000 172 V A 2 "VAL " "CG1 " 6 1 35.59 2411 + 2412 3 7.852000 19.835000 31.806000 172 V A 2 "VAL " "CG2 " 6 1 35.27 2412 + 2413 43 8.980000 23.190000 32.079000 172 V A 2 "VAL " "NH " 1 1 <> 2413 + 2414 41 6.243000 22.113000 31.672000 172 V A 2 "VAL " "CH " 1 1 <> 2414 + 2415 41 8.441000 21.019000 33.501000 172 V A 2 "VAL " "CH " 1 1 <> 2415 + 2416 41 6.773000 19.381000 34.292000 172 V A 2 "VAL " "CH11" 1 1 <> 2416 + 2417 41 6.326000 21.054000 34.701000 172 V A 2 "VAL " "CH12" 1 1 <> 2417 + 2418 41 5.518000 20.222000 33.351000 172 V A 2 "VAL " "CH13" 1 1 <> 2418 + 2419 41 8.140000 18.885000 32.257000 172 V A 2 "VAL " "CH21" 1 1 <> 2419 + 2420 41 6.971000 19.688000 31.181000 172 V A 2 "VAL " "CH22" 1 1 <> 2420 + 2421 41 8.672000 20.209000 31.194000 172 V A 2 "VAL " "CH23" 1 1 <> 2421 + 2422 25 5.428000 23.464000 33.656000 173 R A 2 "ARG " "N " 7 1 38.61 2422 + 2423 3 4.898000 24.164000 34.823000 173 R A 2 "ARG " "CA " 6 1 40.96 2423 + 2424 2 3.619000 23.436000 35.240000 173 R A 2 "ARG " "C " 6 1 42.5 2424 + 2425 15 2.955000 22.766000 34.409000 173 R A 2 "ARG " "O " 8 1 42.58 2425 + 2426 3 4.576000 25.617000 34.482000 173 R A 2 "ARG " "CB " 6 1 40.95 2426 + 2427 3 3.473000 25.750000 33.419000 173 R A 2 "ARG " "CG " 6 1 43.02 2427 + 2428 3 3.117000 27.180000 32.931000 173 R A 2 "ARG " "CD " 6 1 44.91 2428 + 2429 25 2.147000 27.127000 31.807000 173 R A 2 "ARG " "NE " 7 1 45.58 2429 + 2430 2 0.805000 27.006000 31.932000 173 R A 2 "ARG " "CZ " 6 1 43.99 2430 + 2431 25 0.238000 26.926000 33.135000 173 R A 2 "ARG " "NH1 " 7 0.5 43.11 2431 + 2432 25 0.041000 26.956000 30.843000 173 R A 2 "ARG " "NH2 " 7 0.5 42.45 2432 + 2433 43 4.761000 23.160000 32.961000 173 R A 2 "ARG " "NH " 1 1 <> 2433 + 2434 41 5.624000 24.128000 35.635000 173 R A 2 "ARG " "CH " 1 1 <> 2434 + 2435 41 5.480000 26.115000 34.131000 173 R A 2 "ARG " "CH13" 1 1 <> 2435 + 2436 41 4.272000 26.143000 35.387000 173 R A 2 "ARG " "CH22" 1 1 <> 2436 + 2437 41 2.569000 25.259000 33.778000 173 R A 2 "ARG " "CH13" 1 1 <> 2437 + 2438 41 3.729000 25.132000 32.559000 173 R A 2 "ARG " "CH22" 1 1 <> 2438 + 2439 41 4.024000 27.688000 32.604000 173 R A 2 "ARG " "CH12" 1 1 <> 2439 + 2440 41 2.686000 27.748000 33.756000 173 R A 2 "ARG " "CH23" 1 1 <> 2440 + 2441 43 2.565000 27.190000 30.890000 173 R A 2 "ARG " "NH " 1 1 <> 2441 + 2442 43 -0.765000 26.836000 33.216000 173 R A 2 "ARG " "NH11" 1 1 <> 2442 + 2443 43 0.811000 26.955000 33.966000 173 R A 2 "ARG " "NH12" 1 1 <> 2443 + 2444 43 -0.961000 26.866000 30.933000 173 R A 2 "ARG " "NH2 " 1 1 <> 2444 + 2445 25 3.248000 23.560000 36.507000 174 T A 2 "THR " "N " 7 1 44.23 2445 + 2446 3 1.898000 23.154000 36.879000 174 T A 2 "THR " "CA " 6 1 46.66 2446 + 2447 2 0.864000 24.110000 36.206000 174 T A 2 "THR " "C " 6 1 47.74 2447 + 2448 15 1.042000 25.347000 36.169000 174 T A 2 "THR " "O " 8 1 48.06 2448 + 2449 3 1.701000 23.100000 38.398000 174 T A 2 "THR " "CB " 6 1 46.37 2449 + 2450 16 1.757000 24.429000 38.888000 174 T A 2 "THR " "OG1 " 8 1 48.51 2450 + 2451 3 2.847000 22.388000 39.106000 174 T A 2 "THR " "CG2 " 6 1 45.58 2451 + 2452 43 3.895000 23.929000 37.189000 174 T A 2 "THR " "NH " 1 1 <> 2452 + 2453 41 1.731000 22.151000 36.485000 174 T A 2 "THR " "CH " 1 1 <> 2453 + 2454 41 0.746000 22.637000 38.647000 174 T A 2 "THR " "CH " 1 1 <> 2454 + 2455 42 1.636000 24.425000 39.840000 174 T A 2 "THR " "OH1 " 1 1 <> 2455 + 2456 41 2.660000 22.376000 40.180000 174 T A 2 "THR " "CH21" 1 1 <> 2456 + 2457 41 2.921000 21.364000 38.739000 174 T A 2 "THR " "CH22" 1 1 <> 2457 + 2458 41 3.781000 22.913000 38.906000 174 T A 2 "THR " "CH23" 1 1 <> 2458 + 2459 25 -0.195000 23.529000 35.643000 175 D A 2 "ASP " "N " 7 1 48.93 2459 + 2460 3 -1.191000 24.317000 34.919000 175 D A 2 "ASP " "CA " 6 1 49.79 2460 + 2461 2 -2.283000 24.776000 35.893000 175 D A 2 "ASP " "C " 6 1 51 2461 + 2462 15 -2.967000 23.964000 36.554000 175 D A 2 "ASP " "O " 8 1 50.28 2462 + 2463 3 -1.776000 23.521000 33.748000 175 D A 2 "ASP " "CB " 6 1 49.17 2463 + 2464 2 -2.626000 24.378000 32.797000 175 D A 2 "ASP " "CG " 6 1 49.28 2464 + 2465 15 -2.222000 25.511000 32.451000 175 D A 2 "ASP " "OD1 " 8 1 48.18 2465 + 2466 16 -3.713000 23.987000 32.328000 175 D A 2 "ASP " "OD2 " 8 1 48.34 2466 + 2467 43 -0.319000 22.529000 35.713000 175 D A 2 "ASP " "NH " 1 1 <> 2467 + 2468 41 -0.699000 25.202000 34.517000 175 D A 2 "ASP " "CH " 1 1 <> 2468 + 2469 41 -2.381000 22.701000 34.134000 175 D A 2 "ASP " "CH13" 1 1 <> 2469 + 2470 41 -0.966000 23.053000 33.188000 175 D A 2 "ASP " "CH22" 1 1 <> 2470 + 2471 42 -4.081000 24.668000 31.760000 175 D A 2 "ASP " "OH2 " 1 1 <> 2471 + 2472 25 -2.425000 26.091000 35.987000 176 T A 2 "THR " "N " 7 1 52.94 2472 + 2473 3 -3.520000 26.665000 36.759000 176 T A 2 "THR " "CA " 6 1 54.9 2473 + 2474 2 -4.727000 27.064000 35.861000 176 T A 2 "THR " "C " 6 1 55.17 2474 + 2475 15 -5.738000 27.556000 36.386000 176 T A 2 "THR " "O " 8 1 56.36 2475 + 2476 3 -3.032000 27.850000 37.667000 176 T A 2 "THR " "CB " 6 1 55.51 2476 + 2477 16 -2.494000 28.900000 36.846000 176 T A 2 "THR " "OG1 " 8 1 56.02 2477 + 2478 3 -1.862000 27.427000 38.592000 176 T A 2 "THR " "CG2 " 6 1 55.19 2478 + 2479 43 -1.771000 26.704000 35.521000 176 T A 2 "THR " "NH " 1 1 <> 2479 + 2480 41 -3.874000 25.882000 37.430000 176 T A 2 "THR " "CH " 1 1 <> 2480 + 2481 41 -3.861000 28.230000 38.264000 176 T A 2 "THR " "CH " 1 1 <> 2481 + 2482 42 -2.197000 29.623000 37.404000 176 T A 2 "THR " "OH1 " 1 1 <> 2482 + 2483 41 -1.556000 28.276000 39.203000 176 T A 2 "THR " "CH21" 1 1 <> 2483 + 2484 41 -2.186000 26.613000 39.240000 176 T A 2 "THR " "CH22" 1 1 <> 2484 + 2485 41 -1.020000 27.094000 37.985000 176 T A 2 "THR " "CH23" 1 1 <> 2485 + 2486 25 -4.628000 26.837000 34.541000 177 G A 2 "GLY " "N " 7 1 54.49 2486 + 2487 3 -5.755000 26.984000 33.627000 177 G A 2 "GLY " "CA " 6 1 53.7 2487 + 2488 2 -6.997000 26.168000 34.002000 177 G A 2 "GLY " "C " 6 1 53.37 2488 + 2489 15 -7.087000 25.609000 35.109000 177 G A 2 "GLY " "O " 8 1 52.68 2489 + 2490 43 -3.745000 26.551000 34.143000 177 G A 2 "GLY " "NH " 1 1 <> 2490 + 2491 41 -5.439000 26.717000 32.619000 177 G A 2 "GLY " "CH13" 1 1 <> 2491 + 2492 41 -6.024000 28.038000 33.553000 177 G A 2 "GLY " "CH22" 1 1 <> 2492 + 2493 25 -7.967000 26.111000 33.085000 178 E A 2 "GLU " "N " 7 1 53 2493 + 2494 3 -9.157000 25.265000 33.255000 178 E A 2 "GLU " "CA " 6 1 52.85 2494 + 2495 2 -8.771000 23.873000 33.873000 178 E A 2 "GLU " "C " 6 1 52.24 2495 + 2496 15 -7.954000 23.140000 33.285000 178 E A 2 "GLU " "O " 8 1 52.08 2496 + 2497 3 -9.877000 25.079000 31.919000 178 E A 2 "GLU " "CB " 6 1 52.67 2497 + 2498 3 -11.190000 24.323000 32.022000 178 E A 2 "GLU " "CG " 6 1 55.62 2498 + 2499 2 -12.297000 25.159000 32.633000 178 E A 2 "GLU " "CD " 6 1 56.77 2499 + 2500 15 -12.436000 26.337000 32.244000 178 E A 2 "GLU " "OE1 " 8 1 63.72 2500 + 2501 16 -13.026000 24.637000 33.502000 178 E A 2 "GLU " "OE2 " 8 1 65.08 2501 + 2502 43 -7.897000 26.661000 32.241000 178 E A 2 "GLU " "NH " 1 1 <> 2502 + 2503 41 -9.838000 25.767000 33.943000 178 E A 2 "GLU " "CH " 1 1 <> 2503 + 2504 41 -9.217000 24.563000 31.222000 178 E A 2 "GLU " "CH13" 1 1 <> 2504 + 2505 41 -10.056000 26.054000 31.466000 178 E A 2 "GLU " "CH22" 1 1 <> 2505 + 2506 41 -11.044000 23.423000 32.619000 178 E A 2 "GLU " "CH13" 1 1 <> 2506 + 2507 41 -11.494000 23.988000 31.030000 178 E A 2 "GLU " "CH22" 1 1 <> 2507 + 2508 42 -13.678000 25.276000 33.799000 178 E A 2 "GLU " "OH2 " 1 1 <> 2508 + 2509 25 -9.166000 23.254000 34.735000 179 P A 2 "PRO " "N " 7 1 51.39 2509 + 2510 3 -8.962000 21.849000 35.105000 179 P A 2 "PRO " "CA " 6 1 50.61 2510 + 2511 2 -9.594000 20.940000 34.080000 179 P A 2 "PRO " "C " 6 1 49.8 2511 + 2512 15 -10.675000 21.295000 33.633000 179 P A 2 "PRO " "O " 8 1 50.14 2512 + 2513 3 -9.732000 21.711000 36.429000 179 P A 2 "PRO " "CB " 6 1 50.77 2513 + 2514 3 -9.842000 23.072000 36.977000 179 P A 2 "PRO " "CG " 6 1 50.87 2514 + 2515 3 -9.841000 24.003000 35.811000 179 P A 2 "PRO " "CD " 6 1 51.75 2515 + 2516 41 -7.904000 21.623000 35.236000 179 P A 2 "PRO " "CH " 1 1 <> 2516 + 2517 41 -9.160000 21.089000 37.117000 179 P A 2 "PRO " "CH13" 1 1 <> 2517 + 2518 41 -10.729000 21.320000 36.229000 179 P A 2 "PRO " "CH22" 1 1 <> 2518 + 2519 41 -8.977000 23.280000 37.607000 179 P A 2 "PRO " "CH13" 1 1 <> 2519 + 2520 41 -10.783000 23.170000 37.518000 179 P A 2 "PRO " "CH22" 1 1 <> 2520 + 2521 41 -10.869000 24.212000 35.515000 179 P A 2 "PRO " "CH13" 1 1 <> 2521 + 2522 41 -9.255000 24.889000 36.057000 179 P A 2 "PRO " "CH22" 1 1 <> 2522 + 2523 25 -8.985000 19.796000 33.754000 180 M A 2 "MET " "N " 7 1 48.58 2523 + 2524 3 -9.489000 18.963000 32.656000 180 M A 2 "MET " "CA " 6 1 47.66 2524 + 2525 2 -10.053000 17.575000 33.032000 180 M A 2 "MET " "C " 6 1 46.54 2525 + 2526 15 -10.582000 16.820000 32.165000 180 M A 2 "MET " "O " 8 1 47.48 2526 + 2527 3 -8.472000 18.896000 31.501000 180 M A 2 "MET " "CB " 6 1 47.67 2527 + 2528 3 -7.141000 18.182000 31.798000 180 M A 2 "MET " "CG " 6 1 48.43 2528 + 2529 49 -5.989000 18.540000 30.424000 180 M A 2 "MET " "SD " 16 1 48.84 2529 + 2530 3 -6.844000 17.680000 29.131000 180 M A 2 "MET " "CE " 6 1 48.81 2530 + 2531 43 -8.168000 19.495000 34.266000 180 M A 2 "MET " "NH " 1 1 <> 2531 + 2532 41 -10.339000 19.513000 32.252000 180 M A 2 "MET " "CH " 1 1 <> 2532 + 2533 41 -8.266000 19.905000 31.145000 180 M A 2 "MET " "CH13" 1 1 <> 2533 + 2534 41 -8.943000 18.432000 30.635000 180 M A 2 "MET " "CH22" 1 1 <> 2534 + 2535 41 -7.311000 17.107000 31.858000 180 M A 2 "MET " "CH12" 1 1 <> 2535 + 2536 41 -6.724000 18.564000 32.730000 180 M A 2 "MET " "CH23" 1 1 <> 2536 + 2537 41 -6.290000 17.782000 28.198000 180 M A 2 "MET " "CH1 " 1 1 <> 2537 + 2538 41 -6.928000 16.624000 29.390000 180 M A 2 "MET " "CH2 " 1 1 <> 2538 + 2539 41 -7.841000 18.104000 29.009000 180 M A 2 "MET " "CH3 " 1 1 <> 2539 + 2540 25 -9.984000 17.239000 34.316000 181 G A 2 "GLY " "N " 7 1 44.37 2540 + 2541 3 -10.573000 15.994000 34.761000 181 G A 2 "GLY " "CA " 6 1 41.51 2541 + 2542 2 -9.552000 14.864000 34.702000 181 G A 2 "GLY " "C " 6 1 39.61 2542 + 2543 15 -9.088000 14.413000 35.748000 181 G A 2 "GLY " "O " 8 1 39.53 2543 + 2544 43 -9.523000 17.851000 34.974000 181 G A 2 "GLY " "NH " 1 1 <> 2544 + 2545 41 -11.424000 15.748000 34.126000 181 G A 2 "GLY " "CH13" 1 1 <> 2545 + 2546 41 -10.931000 16.107000 35.784000 181 G A 2 "GLY " "CH22" 1 1 <> 2546 + 2547 25 -9.242000 14.393000 33.492000 182 R A 2 "ARG " "N " 7 1 36.99 2547 + 2548 3 -8.197000 13.367000 33.204000 182 R A 2 "ARG " "CA " 6 1 34.11 2548 + 2549 2 -8.053000 13.364000 31.693000 182 R A 2 "ARG " "C " 6 1 33.48 2549 + 2550 15 -9.073000 13.430000 30.988000 182 R A 2 "ARG " "O " 8 1 33.52 2550 + 2551 3 -8.599000 11.943000 33.708000 182 R A 2 "ARG " "CB " 6 1 34.28 2551 + 2552 3 -7.554000 10.823000 33.531000 182 R A 2 "ARG " "CG " 6 1 28.96 2552 + 2553 3 -8.126000 9.418000 33.501000 182 R A 2 "ARG " "CD " 6 1 28.4 2553 + 2554 25 -9.121000 9.278000 32.438000 182 R A 2 "ARG " "NE " 7 1 30.92 2554 + 2555 2 -10.436000 9.118000 32.610000 182 R A 2 "ARG " "CZ " 6 1 31.5 2555 + 2556 25 -10.956000 9.073000 33.827000 182 R A 2 "ARG " "NH1 " 7 1 32.71 2556 + 2557 25 -11.251000 9.034000 31.537000 182 R A 2 "ARG " "NH2 " 7 1 32.74 2557 + 2558 43 -9.732000 14.733000 32.677000 182 R A 2 "ARG " "NH " 1 1 <> 2558 + 2559 41 -7.254000 13.665000 33.662000 182 R A 2 "ARG " "CH " 1 1 <> 2559 + 2560 41 -9.531000 11.643000 33.229000 182 R A 2 "ARG " "CH13" 1 1 <> 2560 + 2561 41 -8.887000 12.002000 34.758000 182 R A 2 "ARG " "CH22" 1 1 <> 2561 + 2562 41 -6.812000 10.893000 34.326000 182 R A 2 "ARG " "CH13" 1 1 <> 2562 + 2563 41 -6.986000 11.001000 32.618000 182 R A 2 "ARG " "CH22" 1 1 <> 2563 + 2564 41 -8.588000 9.194000 34.462000 182 R A 2 "ARG " "CH12" 1 1 <> 2564 + 2565 41 -7.320000 8.702000 33.341000 182 R A 2 "ARG " "CH23" 1 1 <> 2565 + 2566 43 -8.734000 9.311000 31.506000 182 R A 2 "ARG " "NH " 1 1 <> 2566 + 2567 43 -11.952000 8.952000 33.947000 182 R A 2 "ARG " "NH11" 1 1 <> 2567 + 2568 43 -10.357000 9.160000 34.636000 182 R A 2 "ARG " "NH12" 1 1 <> 2568 + 2569 43 -12.245000 8.913000 31.666000 182 R A 2 "ARG " "NH2 " 1 1 <> 2569 + 2570 25 -6.820000 13.275000 31.188000 183 G A 2 "GLY " "N " 7 1 31.84 2570 + 2571 3 -6.601000 13.324000 29.758000 183 G A 2 "GLY " "CA " 6 1 30.04 2571 + 2572 2 -5.431000 14.184000 29.332000 183 G A 2 "GLY " "C " 6 1 29.33 2572 + 2573 15 -4.543000 14.489000 30.122000 183 G A 2 "GLY " "O " 8 1 29.82 2573 + 2574 43 -6.028000 13.172000 31.806000 183 G A 2 "GLY " "NH " 1 1 <> 2574 + 2575 41 -7.507000 13.678000 29.266000 183 G A 2 "GLY " "CH13" 1 1 <> 2575 + 2576 41 -6.462000 12.311000 29.379000 183 G A 2 "GLY " "CH22" 1 1 <> 2576 + 2577 25 -5.447000 14.570000 28.060000 184 T A 2 "THR " "N " 7 1 28.17 2577 + 2578 3 -4.352000 15.243000 27.388000 184 T A 2 "THR " "CA " 6 1 25.93 2578 + 2579 2 -4.931000 16.126000 26.298000 184 T A 2 "THR " "C " 6 1 25.83 2579 + 2580 15 -5.819000 15.693000 25.564000 184 T A 2 "THR " "O " 8 1 24.49 2580 + 2581 3 -3.360000 14.202000 26.782000 184 T A 2 "THR " "CB " 6 1 26.09 2581 + 2582 16 -2.825000 13.382000 27.826000 184 T A 2 "THR " "OG1 " 8 1 25.19 2582 + 2583 3 -2.118000 14.890000 26.102000 184 T A 2 "THR " "CG2 " 6 1 24.78 2583 + 2584 43 -6.263000 14.399000 27.491000 184 T A 2 "THR " "NH " 1 1 <> 2584 + 2585 41 -3.820000 15.866000 28.107000 184 T A 2 "THR " "CH " 1 1 <> 2585 + 2586 41 -3.880000 13.579000 26.054000 184 T A 2 "THR " "CH " 1 1 <> 2586 + 2587 42 -2.215000 12.743000 27.451000 184 T A 2 "THR " "OH1 " 1 1 <> 2587 + 2588 41 -1.456000 14.126000 25.695000 184 T A 2 "THR " "CH21" 1 1 <> 2588 + 2589 41 -2.458000 15.541000 25.297000 184 T A 2 "THR " "CH22" 1 1 <> 2589 + 2590 41 -1.578000 15.480000 26.843000 184 T A 2 "THR " "CH23" 1 1 <> 2590 + 2591 25 -4.421000 17.365000 26.216000 185 K A 2 "LYS " "N " 7 1 26.16 2591 + 2592 3 -4.635000 18.267000 25.058000 185 K A 2 "LYS " "CA " 6 1 26.82 2592 + 2593 2 -3.275000 18.514000 24.454000 185 K A 2 "LYS " "C " 6 1 26.85 2593 + 2594 15 -2.322000 18.890000 25.162000 185 K A 2 "LYS " "O " 8 1 26.2 2594 + 2595 3 -5.214000 19.632000 25.460000 185 K A 2 "LYS " "CB " 6 1 26.39 2595 + 2596 3 -6.435000 19.543000 26.305000 185 K A 2 "LYS " "CG " 6 1 30.42 2596 + 2597 3 -6.913000 20.867000 26.939000 185 K A 2 "LYS " "CD " 6 1 38.85 2597 + 2598 3 -7.179000 21.983000 25.920000 185 K A 2 "LYS " "CE " 6 1 46.18 2598 + 2599 26 -6.814000 23.332000 26.506000 185 K A 2 "LYS " "NZ " 7 1 50.94 2599 + 2600 43 -3.856000 17.730000 26.970000 185 K A 2 "LYS " "NH " 1 1 <> 2600 + 2601 41 -5.286000 17.787000 24.327000 185 K A 2 "LYS " "CH " 1 1 <> 2601 + 2602 41 -5.437000 20.209000 24.562000 185 K A 2 "LYS " "CH13" 1 1 <> 2602 + 2603 41 -4.452000 20.207000 25.986000 185 K A 2 "LYS " "CH22" 1 1 <> 2603 + 2604 41 -6.276000 18.805000 27.091000 185 K A 2 "LYS " "CH13" 1 1 <> 2604 + 2605 41 -7.247000 19.111000 25.720000 185 K A 2 "LYS " "CH22" 1 1 <> 2605 + 2606 41 -6.174000 21.208000 27.664000 185 K A 2 "LYS " "CH13" 1 1 <> 2606 + 2607 41 -7.817000 20.684000 27.519000 185 K A 2 "LYS " "CH22" 1 1 <> 2607 + 2608 41 -8.234000 21.980000 25.645000 185 K A 2 "LYS " "CH12" 1 1 <> 2608 + 2609 41 -6.586000 21.804000 25.023000 185 K A 2 "LYS " "CH23" 1 1 <> 2609 + 2610 43 -6.994000 24.055000 25.825000 185 K A 2 "LYS " "NH1 " 1 1 <> 2610 + 2611 43 -7.370000 23.502000 27.332000 185 K A 2 "LYS " "NH2 " 1 1 <> 2611 + 2612 25 -3.177000 18.294000 23.151000 186 V A 2 "VAL " "N " 7 1 27.37 2612 + 2613 3 -1.976000 18.666000 22.433000 186 V A 2 "VAL " "CA " 6 1 27.44 2613 + 2614 2 -2.341000 19.848000 21.546000 186 V A 2 "VAL " "C " 6 1 28.56 2614 + 2615 15 -3.131000 19.704000 20.610000 186 V A 2 "VAL " "O " 8 1 26.92 2615 + 2616 3 -1.450000 17.507000 21.572000 186 V A 2 "VAL " "CB " 6 1 28.36 2616 + 2617 3 -0.304000 18.015000 20.673000 186 V A 2 "VAL " "CG1 " 6 1 24.71 2617 + 2618 3 -1.059000 16.328000 22.486000 186 V A 2 "VAL " "CG2 " 6 1 27.66 2618 + 2619 43 -3.943000 17.864000 22.652000 186 V A 2 "VAL " "NH " 1 1 <> 2619 + 2620 41 -1.207000 18.969000 23.144000 186 V A 2 "VAL " "CH " 1 1 <> 2620 + 2621 41 -2.262000 17.175000 20.925000 186 V A 2 "VAL " "CH " 1 1 <> 2621 + 2622 41 0.070000 17.194000 20.062000 186 V A 2 "VAL " "CH11" 1 1 <> 2622 + 2623 41 -0.674000 18.810000 20.026000 186 V A 2 "VAL " "CH12" 1 1 <> 2623 + 2624 41 0.503000 18.401000 21.296000 186 V A 2 "VAL " "CH13" 1 1 <> 2624 + 2625 41 -0.685000 15.504000 21.878000 186 V A 2 "VAL " "CH21" 1 1 <> 2625 + 2626 41 -0.282000 16.648000 23.180000 186 V A 2 "VAL " "CH22" 1 1 <> 2626 + 2627 41 -1.933000 15.997000 23.047000 186 V A 2 "VAL " "CH23" 1 1 <> 2627 + 2628 25 -1.798000 21.020000 21.882000 187 I A 2 "ILE " "N " 7 1 29.24 2628 + 2629 3 -2.144000 22.236000 21.163000 187 I A 2 "ILE " "CA " 6 1 29.91 2629 + 2630 2 -1.071000 22.503000 20.101000 187 I A 2 "ILE " "C " 6 1 30.14 2630 + 2631 15 0.055000 22.835000 20.431000 187 I A 2 "ILE " "O " 8 1 30.51 2631 + 2632 3 -2.312000 23.437000 22.137000 187 I A 2 "ILE " "CB " 6 1 30.5 2632 + 2633 3 -3.293000 23.077000 23.247000 187 I A 2 "ILE " "CG1 " 6 1 29.6 2633 + 2634 3 -2.748000 24.738000 21.373000 187 I A 2 "ILE " "CG2 " 6 1 27.92 2634 + 2635 3 -3.299000 24.077000 24.326000 187 I A 2 "ILE " "CD1 " 6 1 29.6 2635 + 2636 43 -1.138000 21.070000 22.644000 187 I A 2 "ILE " "NH " 1 1 <> 2636 + 2637 41 -3.094000 22.073000 20.655000 187 I A 2 "ILE " "CH " 1 1 <> 2637 + 2638 41 -1.343000 23.630000 22.598000 187 I A 2 "ILE " "CH " 1 1 <> 2638 + 2639 41 -3.033000 22.102000 23.658000 187 I A 2 "ILE " "CH13" 1 1 <> 2639 + 2640 41 -4.296000 22.988000 22.830000 187 I A 2 "ILE " "CH12" 1 1 <> 2640 + 2641 41 -2.856000 25.558000 22.083000 187 I A 2 "ILE " "CH21" 1 1 <> 2641 + 2642 41 -1.991000 24.997000 20.633000 187 I A 2 "ILE " "CH22" 1 1 <> 2642 + 2643 41 -3.700000 24.564000 20.872000 187 I A 2 "ILE " "CH23" 1 1 <> 2643 + 2644 41 -4.012000 23.779000 25.094000 187 I A 2 "ILE " "CH11" 1 1 <> 2644 + 2645 41 -2.303000 24.147000 24.763000 187 I A 2 "ILE " "CH12" 1 1 <> 2645 + 2646 41 -3.586000 25.047000 23.921000 187 I A 2 "ILE " "CH13" 1 1 <> 2646 + 2647 25 -1.419000 22.299000 18.835000 188 L A 2 "LEU " "N " 7 1 30.72 2647 + 2648 3 -0.483000 22.519000 17.750000 188 L A 2 "LEU " "CA " 6 1 30.08 2648 + 2649 2 -0.620000 23.970000 17.364000 188 L A 2 "LEU " "C " 6 1 31.98 2649 + 2650 15 -1.678000 24.359000 16.867000 188 L A 2 "LEU " "O " 8 1 33.63 2650 + 2651 3 -0.778000 21.631000 16.552000 188 L A 2 "LEU " "CB " 6 1 28.88 2651 + 2652 3 -0.715000 20.135000 16.783000 188 L A 2 "LEU " "CG " 6 1 27.09 2652 + 2653 3 -1.256000 19.448000 15.570000 188 L A 2 "LEU " "CD1 " 6 1 27.54 2653 + 2654 3 0.710000 19.678000 17.138000 188 L A 2 "LEU " "CD2 " 6 1 23.21 2654 + 2655 43 -2.352000 21.984000 18.612000 188 L A 2 "LEU " "NH " 1 1 <> 2655 + 2656 41 0.531000 22.330000 18.101000 188 L A 2 "LEU " "CH " 1 1 <> 2656 + 2657 41 -0.107000 21.896000 15.735000 188 L A 2 "LEU " "CH13" 1 1 <> 2657 + 2658 41 -1.755000 21.890000 16.145000 188 L A 2 "LEU " "CH22" 1 1 <> 2658 + 2659 41 -1.365000 19.896000 17.624000 188 L A 2 "LEU " "CH " 1 1 <> 2659 + 2660 41 -1.219000 18.369000 15.716000 188 L A 2 "LEU " "CH11" 1 1 <> 2660 + 2661 41 -2.288000 19.757000 15.407000 188 L A 2 "LEU " "CH12" 1 1 <> 2661 + 2662 41 -0.655000 19.717000 14.701000 188 L A 2 "LEU " "CH13" 1 1 <> 2662 + 2663 41 0.717000 18.600000 17.297000 188 L A 2 "LEU " "CH21" 1 1 <> 2663 + 2664 41 1.387000 19.929000 16.321000 188 L A 2 "LEU " "CH22" 1 1 <> 2664 + 2665 41 1.037000 20.181000 18.048000 188 L A 2 "LEU " "CH23" 1 1 <> 2665 + 2666 25 0.423000 24.775000 17.641000 189 H A 2 "HIS " "N " 7 1 32.16 2666 + 2667 3 0.524000 26.145000 17.112000 189 H A 2 "HIS " "CA " 6 1 32.46 2667 + 2668 2 1.122000 26.091000 15.716000 189 H A 2 "HIS " "C " 6 1 32.28 2668 + 2669 15 2.321000 25.923000 15.538000 189 H A 2 "HIS " "O " 8 1 32.64 2669 + 2670 3 1.397000 27.011000 18.007000 189 H A 2 "HIS " "CB " 6 1 32.1 2670 + 2671 2 0.942000 27.052000 19.440000 189 H A 2 "HIS " "CG " 6 1 33.53 2671 + 2672 31 0.040000 27.983000 19.913000 189 H A 2 "HIS " "ND1 " 7 1 34.83 2672 + 2673 2 1.256000 26.269000 20.495000 189 H A 2 "HIS " "CD2 " 6 1 33.63 2673 + 2674 2 -0.165000 27.783000 21.202000 189 H A 2 "HIS " "CE1 " 6 1 35.52 2674 + 2675 29 0.568000 26.751000 21.582000 189 H A 2 "HIS " "NE2 " 7 1 35.62 2675 + 2676 43 1.173000 24.445000 18.231000 189 H A 2 "HIS " "NH " 1 1 <> 2676 + 2677 41 -0.474000 26.581000 17.057000 189 H A 2 "HIS " "CH " 1 1 <> 2677 + 2678 41 1.429000 28.025000 17.609000 189 H A 2 "HIS " "CH13" 1 1 <> 2678 + 2679 41 2.426000 26.653000 17.964000 189 H A 2 "HIS " "CH22" 1 1 <> 2679 + 2680 43 -0.349000 28.673000 19.286000 189 H A 2 "HIS " "NH1 " 1 1 <> 2680 + 2681 41 1.940000 25.443000 20.370000 189 H A 2 "HIS " "CH2 " 1 1 <> 2681 + 2682 41 -0.843000 28.423000 21.747000 189 H A 2 "HIS " "CH1 " 1 1 <> 2682 + 2683 25 0.275000 26.219000 14.711000 190 L A 2 "LEU " "N " 7 1 32.37 2683 + 2684 3 0.697000 25.911000 13.346000 190 L A 2 "LEU " "CA " 6 1 32.33 2684 + 2685 2 1.639000 26.947000 12.730000 190 L A 2 "LEU " "C " 6 1 33.28 2685 + 2686 15 1.574000 28.168000 13.041000 190 L A 2 "LEU " "O " 8 1 32 2686 + 2687 3 -0.533000 25.714000 12.459000 190 L A 2 "LEU " "CB " 6 1 31.49 2687 + 2688 3 -1.495000 24.553000 12.773000 190 L A 2 "LEU " "CG " 6 1 31.53 2688 + 2689 3 -2.674000 24.591000 11.847000 190 L A 2 "LEU " "CD1 " 6 1 29.86 2689 + 2690 3 -0.815000 23.169000 12.665000 190 L A 2 "LEU " "CD2 " 6 1 30.9 2690 + 2691 43 -0.670000 26.531000 14.884000 190 L A 2 "LEU " "NH " 1 1 <> 2691 + 2692 41 1.232000 24.962000 13.377000 190 L A 2 "LEU " "CH " 1 1 <> 2692 + 2693 41 -0.214000 25.641000 11.419000 190 L A 2 "LEU " "CH13" 1 1 <> 2693 + 2694 41 -1.099000 26.645000 12.423000 190 L A 2 "LEU " "CH22" 1 1 <> 2694 + 2695 41 -1.858000 24.677000 13.793000 190 L A 2 "LEU " "CH " 1 1 <> 2695 + 2696 41 -3.346000 23.765000 12.080000 190 L A 2 "LEU " "CH11" 1 1 <> 2696 + 2697 41 -3.204000 25.536000 11.971000 190 L A 2 "LEU " "CH12" 1 1 <> 2697 + 2698 41 -2.330000 24.500000 10.817000 190 L A 2 "LEU " "CH13" 1 1 <> 2698 + 2699 41 -1.540000 22.388000 12.897000 190 L A 2 "LEU " "CH21" 1 1 <> 2699 + 2700 41 -0.439000 23.026000 11.652000 190 L A 2 "LEU " "CH22" 1 1 <> 2700 + 2701 41 0.014000 23.115000 13.370000 190 L A 2 "LEU " "CH23" 1 1 <> 2701 + 2702 25 2.523000 26.442000 11.859000 191 K A 2 "LYS " "N " 7 1 34.33 2702 + 2703 3 3.329000 27.288000 11.006000 191 K A 2 "LYS " "CA " 6 1 35.66 2703 + 2704 2 2.389000 28.019000 10.061000 191 K A 2 "LYS " "C " 6 1 37.47 2704 + 2705 15 1.381000 27.433000 9.595000 191 K A 2 "LYS " "O " 8 1 37.74 2705 + 2706 3 4.300000 26.451000 10.190000 191 K A 2 "LYS " "CB " 6 1 34.47 2706 + 2707 3 5.390000 25.729000 10.977000 191 K A 2 "LYS " "CG " 6 1 36.66 2707 + 2708 3 6.216000 24.824000 10.043000 191 K A 2 "LYS " "CD " 6 1 39.06 2708 + 2709 3 6.796000 23.628000 10.780000 191 K A 2 "LYS " "CE " 6 1 41.1 2709 + 2710 26 8.001000 23.028000 10.127000 191 K A 2 "LYS " "NZ " 7 1 43.72 2710 + 2711 43 2.642000 25.442000 11.783000 191 K A 2 "LYS " "NH " 1 1 <> 2711 + 2712 41 3.879000 28.008000 11.612000 191 K A 2 "LYS " "CH " 1 1 <> 2712 + 2713 41 4.762000 27.078000 9.428000 191 K A 2 "LYS " "CH13" 1 1 <> 2713 + 2714 41 3.741000 25.724000 9.601000 191 K A 2 "LYS " "CH22" 1 1 <> 2714 + 2715 41 4.932000 25.123000 11.759000 191 K A 2 "LYS " "CH13" 1 1 <> 2715 + 2716 41 6.046000 26.463000 11.445000 191 K A 2 "LYS " "CH22" 1 1 <> 2716 + 2717 41 7.025000 25.404000 9.599000 191 K A 2 "LYS " "CH13" 1 1 <> 2717 + 2718 41 5.585000 24.475000 9.225000 191 K A 2 "LYS " "CH22" 1 1 <> 2718 + 2719 41 6.027000 22.864000 10.890000 191 K A 2 "LYS " "CH12" 1 1 <> 2719 + 2720 41 7.045000 23.919000 11.800000 191 K A 2 "LYS " "CH23" 1 1 <> 2720 + 2721 43 8.325000 22.243000 10.674000 191 K A 2 "LYS " "NH1 " 1 1 <> 2721 + 2722 43 7.760000 22.714000 9.198000 191 K A 2 "LYS " "NH2 " 1 1 <> 2722 + 2723 25 2.750000 29.264000 9.738000 192 E A 2 "GLU " "N " 7 1 38.73 2723 + 2724 3 2.039000 30.124000 8.767000 192 E A 2 "GLU " "CA " 6 1 40.53 2724 + 2725 2 1.515000 29.474000 7.487000 192 E A 2 "GLU " "C " 6 1 39.59 2725 + 2726 15 0.410000 29.788000 7.023000 192 E A 2 "GLU " "O " 8 1 39.54 2726 + 2727 3 2.942000 31.292000 8.375000 192 E A 2 "GLU " "CB " 6 1 41.85 2727 + 2728 3 2.326000 32.355000 7.453000 192 E A 2 "GLU " "CG " 6 1 48.2 2728 + 2729 2 3.204000 33.596000 7.420000 192 E A 2 "GLU " "CD " 6 1 56.86 2729 + 2730 15 4.284000 33.513000 6.798000 192 E A 2 "GLU " "OE1 " 8 1 61.81 2730 + 2731 16 2.859000 34.623000 8.060000 192 E A 2 "GLU " "OE2 " 8 1 60.48 2731 + 2732 43 3.563000 29.682000 10.168000 192 E A 2 "GLU " "NH " 1 1 <> 2732 + 2733 41 1.178000 30.546000 9.286000 192 E A 2 "GLU " "CH " 1 1 <> 2733 + 2734 41 3.852000 30.904000 7.918000 192 E A 2 "GLU " "CH13" 1 1 <> 2734 + 2735 41 3.318000 31.774000 9.278000 192 E A 2 "GLU " "CH22" 1 1 <> 2735 + 2736 41 1.334000 32.622000 7.818000 192 E A 2 "GLU " "CH13" 1 1 <> 2736 + 2737 41 2.231000 31.951000 6.445000 192 E A 2 "GLU " "CH22" 1 1 <> 2737 + 2738 42 3.515000 35.313000 7.937000 192 E A 2 "GLU " "OH2 " 1 1 <> 2738 + 2739 25 2.311000 28.579000 6.907000 193 D A 2 "ASP " "N " 7 1 39.99 2739 + 2740 3 1.945000 27.940000 5.651000 193 D A 2 "ASP " "CA " 6 1 39.7 2740 + 2741 2 1.312000 26.556000 5.864000 193 D A 2 "ASP " "C " 6 1 38.34 2741 + 2742 15 1.190000 25.766000 4.916000 193 D A 2 "ASP " "O " 8 1 37.86 2742 + 2743 3 3.164000 27.907000 4.693000 193 D A 2 "ASP " "CB " 6 1 41.58 2743 + 2744 2 4.344000 27.079000 5.245000 193 D A 2 "ASP " "CG " 6 1 44.08 2744 + 2745 15 4.309000 26.676000 6.438000 193 D A 2 "ASP " "OD1 " 8 1 48.43 2745 + 2746 16 5.357000 26.781000 4.558000 193 D A 2 "ASP " "OD2 " 8 1 47.59 2746 + 2747 43 3.190000 28.330000 7.338000 193 D A 2 "ASP " "NH " 1 1 <> 2747 + 2748 41 1.188000 28.568000 5.182000 193 D A 2 "ASP " "CH " 1 1 <> 2748 + 2749 41 3.497000 28.926000 4.496000 193 D A 2 "ASP " "CH13" 1 1 <> 2749 + 2750 41 2.856000 27.501000 3.729000 193 D A 2 "ASP " "CH22" 1 1 <> 2750 + 2751 42 5.966000 26.265000 5.092000 193 D A 2 "ASP " "OH2 " 1 1 <> 2751 + 2752 25 0.887000 26.285000 7.099000 194 Q A 2 "GLN " "N " 7 1 37.04 2752 + 2753 3 0.232000 25.012000 7.453000 194 Q A 2 "GLN " "CA " 6 1 35.15 2753 + 2754 2 -1.253000 25.142000 7.878000 194 Q A 2 "GLN " "C " 6 1 35.27 2754 + 2755 15 -1.851000 24.188000 8.384000 194 Q A 2 "GLN " "O " 8 1 34.9 2755 + 2756 3 1.031000 24.295000 8.535000 194 Q A 2 "GLN " "CB " 6 1 34.02 2756 + 2757 3 2.411000 23.790000 8.135000 194 Q A 2 "GLN " "CG " 6 1 33.56 2757 + 2758 2 2.524000 23.177000 6.706000 194 Q A 2 "GLN " "CD " 6 1 33.41 2758 + 2759 15 3.406000 23.561000 5.945000 194 Q A 2 "GLN " "OE1 " 8 1 37.09 2759 + 2760 25 1.685000 22.225000 6.382000 194 Q A 2 "GLN " "NE2 " 7 1 29.82 2760 + 2761 43 1.009000 26.965000 7.836000 194 Q A 2 "GLN " "NH " 1 1 <> 2761 + 2762 41 0.257000 24.381000 6.565000 194 Q A 2 "GLN " "CH " 1 1 <> 2762 + 2763 41 0.443000 23.464000 8.924000 194 Q A 2 "GLN " "CH13" 1 1 <> 2763 + 2764 41 1.125000 24.947000 9.404000 194 Q A 2 "GLN " "CH22" 1 1 <> 2764 + 2765 41 2.753000 23.059000 8.868000 194 Q A 2 "GLN " "CH13" 1 1 <> 2765 + 2766 41 3.134000 24.599000 8.237000 194 Q A 2 "GLN " "CH22" 1 1 <> 2766 + 2767 43 1.728000 21.804000 5.465000 194 Q A 2 "GLN " "NH21" 1 1 <> 2767 + 2768 43 0.995000 21.912000 7.049000 194 Q A 2 "GLN " "NH22" 1 1 <> 2768 + 2769 25 -1.845000 26.320000 7.654000 195 T A 2 "THR " "N " 7 1 35.16 2769 + 2770 3 -3.233000 26.604000 8.024000 195 T A 2 "THR " "CA " 6 1 34.6 2770 + 2771 2 -4.281000 25.768000 7.297000 195 T A 2 "THR " "C " 6 1 34.4 2771 + 2772 15 -5.470000 25.829000 7.639000 195 T A 2 "THR " "O " 8 1 33.95 2772 + 2773 3 -3.571000 28.086000 7.903000 195 T A 2 "THR " "CB " 6 1 35 2773 + 2774 16 -3.348000 28.514000 6.559000 195 T A 2 "THR " "OG1 " 8 1 36.56 2774 + 2775 3 -2.592000 28.937000 8.719000 195 T A 2 "THR " "CG2 " 6 1 36.43 2775 + 2776 43 -1.331000 27.067000 7.209000 195 T A 2 "THR " "NH " 1 1 <> 2776 + 2777 41 -3.324000 26.355000 9.081000 195 T A 2 "THR " "CH " 1 1 <> 2777 + 2778 41 -4.600000 28.277000 8.207000 195 T A 2 "THR " "CH " 1 1 <> 2778 + 2779 42 -3.560000 29.447000 6.480000 195 T A 2 "THR " "OH1 " 1 1 <> 2779 + 2780 41 -2.853000 29.990000 8.617000 195 T A 2 "THR " "CH21" 1 1 <> 2780 + 2781 41 -2.647000 28.649000 9.769000 195 T A 2 "THR " "CH22" 1 1 <> 2781 + 2782 41 -1.578000 28.778000 8.352000 195 T A 2 "THR " "CH23" 1 1 <> 2782 + 2783 25 -3.857000 24.933000 6.357000 196 E A 2 "GLU " "N " 7 1 34.02 2783 + 2784 3 -4.811000 24.015000 5.740000 196 E A 2 "GLU " "CA " 6 1 34.85 2784 + 2785 2 -5.399000 23.022000 6.759000 196 E A 2 "GLU " "C " 6 1 34.77 2785 + 2786 15 -6.515000 22.494000 6.582000 196 E A 2 "GLU " "O " 8 1 34.32 2786 + 2787 3 -4.166000 23.293000 4.554000 196 E A 2 "GLU " "CB " 6 1 34.56 2787 + 2788 3 -3.260000 22.149000 4.939000 196 E A 2 "GLU " "CG " 6 1 34.93 2788 + 2789 2 -2.479000 21.594000 3.750000 196 E A 2 "GLU " "CD " 6 1 35.78 2789 + 2790 15 -1.485000 22.217000 3.365000 196 E A 2 "GLU " "OE1 " 8 1 35.57 2790 + 2791 16 -2.854000 20.533000 3.198000 196 E A 2 "GLU " "OE2 " 8 1 36.39 2791 + 2792 43 -2.886000 24.938000 6.077000 196 E A 2 "GLU " "NH " 1 1 <> 2792 + 2793 41 -5.636000 24.612000 5.351000 196 E A 2 "GLU " "CH " 1 1 <> 2793 + 2794 41 -3.606000 24.011000 3.955000 196 E A 2 "GLU " "CH13" 1 1 <> 2794 + 2795 41 -4.946000 22.927000 3.886000 196 E A 2 "GLU " "CH22" 1 1 <> 2795 + 2796 41 -3.853000 21.352000 5.387000 196 E A 2 "GLU " "CH13" 1 1 <> 2796 + 2797 41 -2.562000 22.482000 5.707000 196 E A 2 "GLU " "CH22" 1 1 <> 2797 + 2798 42 -2.261000 20.322000 2.473000 196 E A 2 "GLU " "OH2 " 1 1 <> 2798 + 2799 25 -4.642000 22.764000 7.824000 197 Y A 2 "TYR " "N " 7 1 34.39 2799 + 2800 3 -5.073000 21.816000 8.851000 197 Y A 2 "TYR " "CA " 6 1 34.77 2800 + 2801 2 -6.069000 22.414000 9.838000 197 Y A 2 "TYR " "C " 6 1 35.55 2801 + 2802 15 -6.462000 21.782000 10.806000 197 Y A 2 "TYR " "O " 8 1 36.38 2802 + 2803 3 -3.858000 21.205000 9.528000 197 Y A 2 "TYR " "CB " 6 1 34.23 2803 + 2804 2 -2.996000 20.510000 8.503000 197 Y A 2 "TYR " "CG " 6 1 32.18 2804 + 2805 2 -3.448000 19.358000 7.861000 197 Y A 2 "TYR " "CD1 " 6 1 26.35 2805 + 2806 2 -1.752000 21.037000 8.142000 197 Y A 2 "TYR " "CD2 " 6 1 28.39 2806 + 2807 2 -2.663000 18.725000 6.880000 197 Y A 2 "TYR " "CE1 " 6 1 28.46 2807 + 2808 2 -0.948000 20.419000 7.168000 197 Y A 2 "TYR " "CE2 " 6 1 29.64 2808 + 2809 2 -1.419000 19.263000 6.538000 197 Y A 2 "TYR " "CZ " 6 1 31.89 2809 + 2810 16 -0.645000 18.639000 5.596000 197 Y A 2 "TYR " "OH " 8 1 29.73 2810 + 2811 43 -3.751000 23.227000 7.934000 197 Y A 2 "TYR " "NH " 1 1 <> 2811 + 2812 41 -5.588000 21.005000 8.336000 197 Y A 2 "TYR " "CH " 1 1 <> 2812 + 2813 41 -4.184000 20.484000 10.277000 197 Y A 2 "TYR " "CH13" 1 1 <> 2813 + 2814 41 -3.281000 21.991000 10.015000 197 Y A 2 "TYR " "CH22" 1 1 <> 2814 + 2815 41 -4.411000 18.941000 8.115000 197 Y A 2 "TYR " "CH1 " 1 1 <> 2815 + 2816 41 -1.390000 21.938000 8.614000 197 Y A 2 "TYR " "CH2 " 1 1 <> 2816 + 2817 41 -3.023000 17.829000 6.396000 197 Y A 2 "TYR " "CH1 " 1 1 <> 2817 + 2818 41 0.015000 20.838000 6.918000 197 Y A 2 "TYR " "CH2 " 1 1 <> 2818 + 2819 42 0.171000 19.129000 5.476000 197 Y A 2 "TYR " "OH " 1 1 <> 2819 + 2820 25 -6.494000 23.636000 9.554000 198 L A 2 "LEU " "N " 7 1 36.73 2820 + 2821 3 -7.568000 24.301000 10.269000 198 L A 2 "LEU " "CA " 6 1 38.78 2821 + 2822 2 -8.874000 24.222000 9.480000 198 L A 2 "LEU " "C " 6 1 39.36 2822 + 2823 15 -9.906000 24.668000 9.956000 198 L A 2 "LEU " "O " 8 1 40.84 2823 + 2824 3 -7.218000 25.789000 10.499000 198 L A 2 "LEU " "CB " 6 1 39.55 2824 + 2825 3 -6.016000 26.209000 11.373000 198 L A 2 "LEU " "CG " 6 1 40.31 2825 + 2826 3 -5.775000 27.696000 11.268000 198 L A 2 "LEU " "CD1 " 6 1 36.21 2826 + 2827 3 -6.206000 25.798000 12.819000 198 L A 2 "LEU " "CD2 " 6 1 43.67 2827 + 2828 43 -6.065000 24.158000 8.803000 198 L A 2 "LEU " "NH " 1 1 <> 2828 + 2829 41 -7.706000 23.815000 11.235000 198 L A 2 "LEU " "CH " 1 1 <> 2829 + 2830 41 -8.108000 26.309000 10.853000 198 L A 2 "LEU " "CH13" 1 1 <> 2830 + 2831 41 -7.139000 26.285000 9.532000 198 L A 2 "LEU " "CH22" 1 1 <> 2831 + 2832 41 -5.131000 25.699000 10.993000 198 L A 2 "LEU " "CH " 1 1 <> 2832 + 2833 41 -4.924000 27.972000 11.891000 198 L A 2 "LEU " "CH11" 1 1 <> 2833 + 2834 41 -5.565000 27.958000 10.231000 198 L A 2 "LEU " "CH12" 1 1 <> 2834 + 2835 41 -6.661000 28.233000 11.606000 198 L A 2 "LEU " "CH13" 1 1 <> 2835 + 2836 41 -5.340000 26.110000 13.403000 198 L A 2 "LEU " "CH21" 1 1 <> 2836 + 2837 41 -7.103000 26.273000 13.217000 198 L A 2 "LEU " "CH22" 1 1 <> 2837 + 2838 41 -6.312000 24.715000 12.878000 198 L A 2 "LEU " "CH23" 1 1 <> 2838 + 2839 25 -8.833000 23.693000 8.265000 199 E A 2 "GLU " "N " 7 1 39.82 2839 + 2840 3 -10.013000 23.661000 7.405000 199 E A 2 "GLU " "CA " 6 1 40.76 2840 + 2841 2 -10.749000 22.351000 7.602000 199 E A 2 "GLU " "C " 6 1 40.25 2841 + 2842 15 -10.133000 21.257000 7.662000 199 E A 2 "GLU " "O " 8 1 39.91 2842 + 2843 3 -9.608000 23.763000 5.933000 199 E A 2 "GLU " "CB " 6 1 41.36 2843 + 2844 3 -9.537000 25.154000 5.323000 199 E A 2 "GLU " "CG " 6 1 46.28 2844 + 2845 2 -8.730000 25.094000 4.024000 199 E A 2 "GLU " "CD " 6 1 57.58 2845 + 2846 15 -9.058000 24.242000 3.117000 199 E A 2 "GLU " "OE1 " 8 1 60.32 2846 + 2847 16 -7.732000 25.865000 3.915000 199 E A 2 "GLU " "OE2 " 8 1 62.41 2847 + 2848 43 -7.971000 23.300000 7.914000 199 E A 2 "GLU " "NH " 1 1 <> 2848 + 2849 41 -10.672000 24.491000 7.660000 199 E A 2 "GLU " "CH " 1 1 <> 2849 + 2850 41 -10.275000 23.143000 5.334000 199 E A 2 "GLU " "CH13" 1 1 <> 2850 + 2851 41 -8.652000 23.260000 5.789000 199 E A 2 "GLU " "CH22" 1 1 <> 2851 + 2852 41 -9.049000 25.833000 6.023000 199 E A 2 "GLU " "CH13" 1 1 <> 2852 + 2853 41 -10.545000 25.508000 5.108000 199 E A 2 "GLU " "CH22" 1 1 <> 2853 + 2854 42 -7.315000 25.731000 3.061000 199 E A 2 "GLU " "OH2 " 1 1 <> 2854 + 2855 25 -12.069000 22.448000 7.649000 200 E A 2 "GLU " "N " 7 1 40.26 2855 + 2856 3 -12.880000 21.303000 8.052000 200 E A 2 "GLU " "CA " 6 1 40.64 2856 + 2857 2 -12.770000 20.094000 7.090000 200 E A 2 "GLU " "C " 6 1 38.95 2857 + 2858 15 -12.565000 18.949000 7.513000 200 E A 2 "GLU " "O " 8 1 38.94 2858 + 2859 3 -14.329000 21.747000 8.212000 200 E A 2 "GLU " "CB " 6 1 41.43 2859 + 2860 3 -15.309000 20.586000 8.320000 200 E A 2 "GLU " "CG " 6 1 45.15 2860 + 2861 2 -16.696000 21.061000 8.616000 200 E A 2 "GLU " "CD " 6 1 52.21 2861 + 2862 15 -17.093000 22.138000 8.081000 200 E A 2 "GLU " "OE1 " 8 1 54.26 2862 + 2863 16 -17.378000 20.356000 9.397000 200 E A 2 "GLU " "OE2 " 8 1 56.67 2863 + 2864 43 -12.520000 23.318000 7.405000 200 E A 2 "GLU " "NH " 1 1 <> 2864 + 2865 41 -12.526000 20.978000 9.030000 200 E A 2 "GLU " "CH " 1 1 <> 2865 + 2866 41 -14.609000 22.379000 7.369000 200 E A 2 "GLU " "CH13" 1 1 <> 2866 + 2867 41 -14.418000 22.379000 9.095000 200 E A 2 "GLU " "CH22" 1 1 <> 2867 + 2868 41 -14.982000 19.908000 9.108000 200 E A 2 "GLU " "CH13" 1 1 <> 2868 + 2869 41 -15.310000 20.024000 7.386000 200 E A 2 "GLU " "CH22" 1 1 <> 2869 + 2870 42 -18.244000 20.753000 9.514000 200 E A 2 "GLU " "OH2 " 1 1 <> 2870 + 2871 25 -12.927000 20.379000 5.807000 201 R A 2 "ARG " "N " 7 1 38.09 2871 + 2872 3 -12.861000 19.385000 4.747000 201 R A 2 "ARG " "CA " 6 1 38.76 2872 + 2873 2 -11.508000 18.675000 4.747000 201 R A 2 "ARG " "C " 6 1 36.97 2873 + 2874 15 -11.435000 17.477000 4.467000 201 R A 2 "ARG " "O " 8 1 36.7 2874 + 2875 3 -13.137000 20.046000 3.387000 201 R A 2 "ARG " "CB " 6 1 39.16 2875 + 2876 3 -12.137000 21.172000 3.114000 201 R A 2 "ARG " "CG " 6 1 45.4 2876 + 2877 3 -12.683000 22.428000 2.449000 201 R A 2 "ARG " "CD " 6 1 52.46 2877 + 2878 25 -11.596000 23.281000 1.959000 201 R A 2 "ARG " "NE " 7 1 56.96 2878 + 2879 2 -11.611000 23.912000 0.786000 201 R A 2 "ARG " "CZ " 6 1 59.54 2879 + 2880 25 -12.652000 23.792000 -0.034000 201 R A 2 "ARG " "NH1 " 7 1 58.61 2880 + 2881 25 -10.576000 24.661000 0.428000 201 R A 2 "ARG " "NH2 " 7 1 61.96 2881 + 2882 43 -13.104000 21.331000 5.519000 201 R A 2 "ARG " "NH " 1 1 <> 2882 + 2883 41 -13.637000 18.641000 4.928000 201 R A 2 "ARG " "CH " 1 1 <> 2883 + 2884 41 -14.149000 20.450000 3.379000 201 R A 2 "ARG " "CH13" 1 1 <> 2884 + 2885 41 -13.065000 19.297000 2.598000 201 R A 2 "ARG " "CH22" 1 1 <> 2885 + 2886 41 -11.311000 20.782000 2.520000 201 R A 2 "ARG " "CH13" 1 1 <> 2886 + 2887 41 -11.642000 21.446000 4.046000 201 R A 2 "ARG " "CH22" 1 1 <> 2887 + 2888 41 -13.286000 22.985000 3.166000 201 R A 2 "ARG " "CH12" 1 1 <> 2888 + 2889 41 -13.327000 22.147000 1.616000 201 R A 2 "ARG " "CH23" 1 1 <> 2889 + 2890 43 -10.800000 23.376000 2.573000 201 R A 2 "ARG " "NH " 1 1 <> 2890 + 2891 43 -12.654000 24.274000 -0.921000 201 R A 2 "ARG " "NH11" 1 1 <> 2891 + 2892 43 -13.440000 23.219000 0.231000 201 R A 2 "ARG " "NH12" 1 1 <> 2892 + 2893 43 -10.583000 25.141000 -0.461000 201 R A 2 "ARG " "NH2 " 1 1 <> 2893 + 2894 25 -10.457000 19.424000 5.091000 202 R A 2 "ARG " "N " 7 1 35.59 2894 + 2895 3 -9.085000 18.912000 5.148000 202 R A 2 "ARG " "CA " 6 1 33.69 2895 + 2896 2 -8.959000 17.893000 6.263000 202 R A 2 "ARG " "C " 6 1 32.7 2896 + 2897 15 -8.464000 16.792000 6.020000 202 R A 2 "ARG " "O " 8 1 31.66 2897 + 2898 3 -8.058000 20.067000 5.301000 202 R A 2 "ARG " "CB " 6 1 32.79 2898 + 2899 3 -6.595000 19.697000 5.120000 202 R A 2 "ARG " "CG " 6 1 30.88 2899 + 2900 3 -6.251000 18.804000 3.909000 202 R A 2 "ARG " "CD " 6 1 31.92 2900 + 2901 25 -4.802000 18.570000 3.782000 202 R A 2 "ARG " "NE " 7 1 28.94 2901 + 2902 2 -4.234000 17.402000 3.482000 202 R A 2 "ARG " "CZ " 6 1 32.43 2902 + 2903 25 -4.978000 16.328000 3.242000 202 R A 2 "ARG " "NH1 " 7 1 32.78 2903 + 2904 25 -2.910000 17.302000 3.395000 202 R A 2 "ARG " "NH2 " 7 1 31.92 2904 + 2905 43 -10.587000 20.397000 5.329000 202 R A 2 "ARG " "NH " 1 1 <> 2905 + 2906 41 -8.879000 18.404000 4.206000 202 R A 2 "ARG " "CH " 1 1 <> 2906 + 2907 41 -8.191000 20.540000 6.274000 202 R A 2 "ARG " "CH13" 1 1 <> 2907 + 2908 41 -8.314000 20.869000 4.609000 202 R A 2 "ARG " "CH22" 1 1 <> 2908 + 2909 41 -6.229000 19.223000 6.031000 202 R A 2 "ARG " "CH13" 1 1 <> 2909 + 2910 41 -5.997000 20.608000 5.076000 202 R A 2 "ARG " "CH22" 1 1 <> 2910 + 2911 41 -6.624000 19.270000 2.997000 202 R A 2 "ARG " "CH12" 1 1 <> 2911 + 2912 41 -6.765000 17.848000 4.006000 202 R A 2 "ARG " "CH23" 1 1 <> 2912 + 2913 43 -4.227000 19.385000 3.943000 202 R A 2 "ARG " "NH " 1 1 <> 2913 + 2914 43 -4.537000 15.448000 3.016000 202 R A 2 "ARG " "NH11" 1 1 <> 2914 + 2915 43 -5.985000 16.391000 3.286000 202 R A 2 "ARG " "NH12" 1 1 <> 2915 + 2916 43 -2.484000 16.415000 3.167000 202 R A 2 "ARG " "NH2 " 1 1 <> 2916 + 2917 25 -9.411000 18.260000 7.470000 203 I A 2 "ILE " "N " 7 1 32.36 2917 + 2918 3 -9.326000 17.376000 8.649000 203 I A 2 "ILE " "CA " 6 1 32.1 2918 + 2919 2 -10.137000 16.092000 8.433000 203 I A 2 "ILE " "C " 6 1 33.56 2919 + 2920 15 -9.594000 14.994000 8.690000 203 I A 2 "ILE " "O " 8 1 33.53 2920 + 2921 3 -9.686000 18.107000 10.007000 203 I A 2 "ILE " "CB " 6 1 32.08 2921 + 2922 3 -8.801000 19.338000 10.232000 203 I A 2 "ILE " "CG1 " 6 1 31.33 2922 + 2923 3 -9.582000 17.153000 11.200000 203 I A 2 "ILE " "CG2 " 6 1 31.39 2923 + 2924 3 -9.411000 20.395000 11.153000 203 I A 2 "ILE " "CD1 " 6 1 30.26 2924 + 2925 43 -9.828000 19.171000 7.597000 203 I A 2 "ILE " "NH " 1 1 <> 2925 + 2926 41 -8.283000 17.071000 8.731000 203 I A 2 "ILE " "CH " 1 1 <> 2926 + 2927 41 -10.720000 18.446000 9.940000 203 I A 2 "ILE " "CH " 1 1 <> 2927 + 2928 41 -8.562000 19.792000 9.270000 203 I A 2 "ILE " "CH13" 1 1 <> 2928 + 2929 41 -7.838000 19.022000 10.633000 203 I A 2 "ILE " "CH12" 1 1 <> 2929 + 2930 41 -9.836000 17.687000 12.116000 203 I A 2 "ILE " "CH21" 1 1 <> 2930 + 2931 41 -10.273000 16.321000 11.062000 203 I A 2 "ILE " "CH22" 1 1 <> 2931 + 2932 41 -8.564000 16.771000 11.273000 203 I A 2 "ILE " "CH23" 1 1 <> 2932 + 2933 41 -8.719000 21.230000 11.257000 203 I A 2 "ILE " "CH11" 1 1 <> 2933 + 2934 41 -10.349000 20.752000 10.727000 203 I A 2 "ILE " "CH12" 1 1 <> 2934 + 2935 41 -9.601000 19.958000 12.133000 203 I A 2 "ILE " "CH13" 1 1 <> 2935 + 2936 25 -11.389000 16.232000 7.938000 204 K A 2 "LYS " "N " 7 1 33.56 2936 + 2937 3 -12.281000 15.108000 7.616000 204 K A 2 "LYS " "CA " 6 1 34.28 2937 + 2938 2 -11.587000 14.151000 6.663000 204 K A 2 "LYS " "C " 6 1 33.98 2938 + 2939 15 -11.546000 12.938000 6.899000 204 K A 2 "LYS " "O " 8 1 32.94 2939 + 2940 3 -13.540000 15.591000 6.878000 204 K A 2 "LYS " "CB " 6 1 34.96 2940 + 2941 3 -14.759000 15.911000 7.688000 204 K A 2 "LYS " "CG " 6 1 39.81 2941 + 2942 3 -16.021000 15.874000 6.811000 204 K A 2 "LYS " "CD " 6 1 45.14 2942 + 2943 3 -17.196000 16.493000 7.559000 204 K A 2 "LYS " "CE " 6 1 48.99 2943 + 2944 26 -17.194000 17.979000 7.449000 204 K A 2 "LYS " "NZ " 7 1 53.39 2944 + 2945 43 -11.764000 17.154000 7.768000 204 K A 2 "LYS " "NH " 1 1 <> 2945 + 2946 41 -12.563000 14.584000 8.529000 204 K A 2 "LYS " "CH " 1 1 <> 2946 + 2947 41 -13.803000 14.865000 6.109000 204 K A 2 "LYS " "CH13" 1 1 <> 2947 + 2948 41 -13.284000 16.454000 6.263000 204 K A 2 "LYS " "CH22" 1 1 <> 2948 + 2949 41 -14.652000 16.902000 8.129000 204 K A 2 "LYS " "CH13" 1 1 <> 2949 + 2950 41 -14.858000 15.187000 8.497000 204 K A 2 "LYS " "CH22" 1 1 <> 2950 + 2951 41 -16.256000 14.840000 6.557000 204 K A 2 "LYS " "CH13" 1 1 <> 2951 + 2952 41 -15.841000 16.432000 5.892000 204 K A 2 "LYS " "CH22" 1 1 <> 2952 + 2953 41 -17.148000 16.207000 8.610000 204 K A 2 "LYS " "CH12" 1 1 <> 2953 + 2954 41 -18.130000 16.101000 7.156000 204 K A 2 "LYS " "CH23" 1 1 <> 2954 + 2955 43 -17.983000 18.356000 7.954000 204 K A 2 "LYS " "NH1 " 1 1 <> 2955 + 2956 43 -16.338000 18.345000 7.841000 204 K A 2 "LYS " "NH2 " 1 1 <> 2956 + 2957 25 -11.077000 14.716000 5.558000 205 E A 2 "GLU " "N " 7 1 33.57 2957 + 2958 3 -10.288000 13.958000 4.597000 205 E A 2 "GLU " "CA " 6 1 33.94 2958 + 2959 2 -9.183000 13.075000 5.269000 205 E A 2 "GLU " "C " 6 1 33.45 2959 + 2960 15 -9.138000 11.855000 5.086000 205 E A 2 "GLU " "O " 8 1 32.75 2960 + 2961 3 -9.706000 14.909000 3.552000 205 E A 2 "GLU " "CB " 6 1 33.81 2961 + 2962 3 -8.987000 14.194000 2.432000 205 E A 2 "GLU " "CG " 6 1 34.04 2962 + 2963 2 -8.306000 15.169000 1.516000 205 E A 2 "GLU " "CD " 6 1 32.78 2963 + 2964 15 -7.708000 16.135000 2.041000 205 E A 2 "GLU " "OE1 " 8 1 30 2964 + 2965 16 -8.401000 14.963000 0.277000 205 E A 2 "GLU " "OE2 " 8 1 33.41 2965 + 2966 43 -11.236000 15.696000 5.372000 205 E A 2 "GLU " "NH " 1 1 <> 2966 + 2967 41 -10.970000 13.284000 4.078000 205 E A 2 "GLU " "CH " 1 1 <> 2967 + 2968 41 -9.020000 15.604000 4.037000 205 E A 2 "GLU " "CH13" 1 1 <> 2968 + 2969 41 -10.505000 15.522000 3.136000 205 E A 2 "GLU " "CH22" 1 1 <> 2969 + 2970 41 -9.702000 13.600000 1.863000 205 E A 2 "GLU " "CH13" 1 1 <> 2970 + 2971 41 -8.247000 13.513000 2.852000 205 E A 2 "GLU " "CH22" 1 1 <> 2971 + 2972 42 -7.928000 15.649000 -0.199000 205 E A 2 "GLU " "OH2 " 1 1 <> 2972 + 2973 25 -8.323000 13.710000 6.066000 206 I A 2 "ILE " "N " 7 1 33.46 2973 + 2974 3 -7.215000 13.011000 6.744000 206 I A 2 "ILE " "CA " 6 1 33.18 2974 + 2975 2 -7.707000 11.953000 7.756000 206 I A 2 "ILE " "C " 6 1 32.79 2975 + 2976 15 -7.222000 10.814000 7.782000 206 I A 2 "ILE " "O " 8 1 30.95 2976 + 2977 3 -6.313000 14.040000 7.440000 206 I A 2 "ILE " "CB " 6 1 33.23 2977 + 2978 3 -5.707000 14.999000 6.407000 206 I A 2 "ILE " "CG1 " 6 1 35.67 2978 + 2979 3 -5.202000 13.347000 8.201000 206 I A 2 "ILE " "CG2 " 6 1 33.74 2979 + 2980 3 -5.090000 16.288000 7.036000 206 I A 2 "ILE " "CD1 " 6 1 38.3 2980 + 2981 43 -8.418000 14.703000 6.222000 206 I A 2 "ILE " "NH " 1 1 <> 2981 + 2982 41 -6.622000 12.502000 5.984000 206 I A 2 "ILE " "CH " 1 1 <> 2982 + 2983 41 -6.915000 14.616000 8.143000 206 I A 2 "ILE " "CH " 1 1 <> 2983 + 2984 41 -6.471000 15.280000 5.683000 206 I A 2 "ILE " "CH13" 1 1 <> 2984 + 2985 41 -4.943000 14.476000 5.832000 206 I A 2 "ILE " "CH12" 1 1 <> 2985 + 2986 41 -4.574000 14.093000 8.687000 206 I A 2 "ILE " "CH21" 1 1 <> 2986 + 2987 41 -5.633000 12.689000 8.955000 206 I A 2 "ILE " "CH22" 1 1 <> 2987 + 2988 41 -4.598000 12.760000 7.509000 206 I A 2 "ILE " "CH23" 1 1 <> 2988 + 2989 41 -4.681000 16.918000 6.246000 206 I A 2 "ILE " "CH11" 1 1 <> 2989 + 2990 41 -5.863000 16.836000 7.574000 206 I A 2 "ILE " "CH12" 1 1 <> 2990 + 2991 41 -4.294000 16.010000 7.727000 206 I A 2 "ILE " "CH13" 1 1 <> 2991 + 2992 25 -8.680000 12.339000 8.595000 207 V A 2 "VAL " "N " 7 1 32.41 2992 + 2993 3 -9.261000 11.385000 9.531000 207 V A 2 "VAL " "CA " 6 1 32.19 2993 + 2994 2 -9.813000 10.197000 8.793000 207 V A 2 "VAL " "C " 6 1 33.1 2994 + 2995 15 -9.553000 9.082000 9.177000 207 V A 2 "VAL " "O " 8 1 32.92 2995 + 2996 3 -10.284000 12.010000 10.498000 207 V A 2 "VAL " "CB " 6 1 32.48 2996 + 2997 3 -11.010000 10.906000 11.334000 207 V A 2 "VAL " "CG1 " 6 1 29.37 2997 + 2998 3 -9.586000 13.044000 11.381000 207 V A 2 "VAL " "CG2 " 6 1 29.36 2998 + 2999 43 -9.012000 13.293000 8.579000 207 V A 2 "VAL " "NH " 1 1 <> 2999 + 3000 41 -8.440000 11.014000 10.145000 207 V A 2 "VAL " "CH " 1 1 <> 3000 + 3001 41 -11.035000 12.529000 9.903000 207 V A 2 "VAL " "CH " 1 1 <> 3001 + 3002 41 -11.727000 11.373000 12.009000 207 V A 2 "VAL " "CH11" 1 1 <> 3002 + 3003 41 -11.534000 10.226000 10.662000 207 V A 2 "VAL " "CH12" 1 1 <> 3003 + 3004 41 -10.276000 10.348000 11.915000 207 V A 2 "VAL " "CH13" 1 1 <> 3004 + 3005 41 -10.310000 13.486000 12.065000 207 V A 2 "VAL " "CH21" 1 1 <> 3005 + 3006 41 -8.795000 12.559000 11.953000 207 V A 2 "VAL " "CH22" 1 1 <> 3006 + 3007 41 -9.154000 13.825000 10.755000 207 V A 2 "VAL " "CH23" 1 1 <> 3007 + 3008 25 -10.517000 10.430000 7.696000 208 K A 2 "LYS " "N " 7 1 35 3008 + 3009 3 -11.107000 9.334000 6.950000 208 K A 2 "LYS " "CA " 6 1 37.22 3009 + 3010 2 -10.036000 8.442000 6.281000 208 K A 2 "LYS " "C " 6 1 37.55 3010 + 3011 15 -10.187000 7.226000 6.202000 208 K A 2 "LYS " "O " 8 1 36.61 3011 + 3012 3 -12.107000 9.883000 5.929000 208 K A 2 "LYS " "CB " 6 1 37.2 3012 + 3013 3 -12.557000 8.853000 4.906000 208 K A 2 "LYS " "CG " 6 1 42.63 3013 + 3014 3 -13.692000 9.431000 4.022000 208 K A 2 "LYS " "CD " 6 1 52.47 3014 + 3015 3 -13.995000 8.505000 2.807000 208 K A 2 "LYS " "CE " 6 1 56.46 3015 + 3016 26 -15.484000 8.309000 2.617000 208 K A 2 "LYS " "NZ " 7 1 59.81 3016 + 3017 43 -10.647000 11.377000 7.371000 208 K A 2 "LYS " "NH " 1 1 <> 3017 + 3018 41 -11.661000 8.714000 7.655000 208 K A 2 "LYS " "CH " 1 1 <> 3018 + 3019 41 -11.666000 10.736000 5.413000 208 K A 2 "LYS " "CH13" 1 1 <> 3019 + 3020 41 -12.978000 10.278000 6.452000 208 K A 2 "LYS " "CH22" 1 1 <> 3020 + 3021 41 -12.916000 7.962000 5.421000 208 K A 2 "LYS " "CH13" 1 1 <> 3021 + 3022 41 -11.712000 8.574000 4.276000 208 K A 2 "LYS " "CH22" 1 1 <> 3022 + 3023 41 -13.404000 10.419000 3.662000 208 K A 2 "LYS " "CH13" 1 1 <> 3023 + 3024 41 -14.594000 9.549000 4.622000 208 K A 2 "LYS " "CH22" 1 1 <> 3024 + 3025 41 -13.518000 7.537000 2.961000 208 K A 2 "LYS " "CH12" 1 1 <> 3025 + 3026 41 -13.568000 8.941000 1.904000 208 K A 2 "LYS " "CH23" 1 1 <> 3026 + 3027 43 -15.646000 7.706000 1.824000 208 K A 2 "LYS " "NH1 " 1 1 <> 3027 + 3028 43 -15.877000 7.887000 3.446000 208 K A 2 "LYS " "NH2 " 1 1 <> 3028 + 3029 25 -8.967000 9.077000 5.794000 209 K A 2 "LYS " "N " 7 1 38.6 3029 + 3030 3 -7.860000 8.411000 5.097000 209 K A 2 "LYS " "CA " 6 1 39.11 3030 + 3031 2 -6.956000 7.533000 6.001000 209 K A 2 "LYS " "C " 6 1 38.82 3031 + 3032 15 -6.557000 6.428000 5.606000 209 K A 2 "LYS " "O " 8 1 37.98 3032 + 3033 3 -7.051000 9.481000 4.340000 209 K A 2 "LYS " "CB " 6 1 39.59 3033 + 3034 3 -5.703000 9.069000 3.788000 209 K A 2 "LYS " "CG " 6 1 42.63 3034 + 3035 3 -5.163000 10.141000 2.825000 209 K A 2 "LYS " "CD " 6 1 47.3 3035 + 3036 3 -4.092000 9.531000 1.873000 209 K A 2 "LYS " "CE " 6 1 52 3036 + 3037 26 -3.273000 10.538000 1.042000 209 K A 2 "LYS " "NZ " 7 1 52.16 3037 + 3038 43 -8.885000 10.079000 5.895000 209 K A 2 "LYS " "NH " 1 1 <> 3038 + 3039 41 -8.301000 7.753000 4.348000 209 K A 2 "LYS " "CH " 1 1 <> 3039 + 3040 41 -6.924000 10.354000 4.981000 209 K A 2 "LYS " "CH13" 1 1 <> 3040 + 3041 41 -7.660000 9.886000 3.532000 209 K A 2 "LYS " "CH22" 1 1 <> 3041 + 3042 41 -5.802000 8.122000 3.258000 209 K A 2 "LYS " "CH13" 1 1 <> 3042 + 3043 41 -5.000000 8.933000 4.610000 209 K A 2 "LYS " "CH22" 1 1 <> 3043 + 3044 41 -4.718000 10.954000 3.399000 209 K A 2 "LYS " "CH13" 1 1 <> 3044 + 3045 41 -5.985000 10.546000 2.235000 209 K A 2 "LYS " "CH22" 1 1 <> 3045 + 3046 41 -4.571000 8.818000 1.203000 209 K A 2 "LYS " "CH12" 1 1 <> 3046 + 3047 41 -3.412000 8.905000 2.451000 209 K A 2 "LYS " "CH23" 1 1 <> 3047 + 3048 43 -2.612000 10.039000 0.463000 209 K A 2 "LYS " "NH1 " 1 1 <> 3048 + 3049 43 -3.895000 11.076000 0.455000 209 K A 2 "LYS " "NH2 " 1 1 <> 3049 + 3050 25 -6.661000 8.013000 7.214000 210 H A 2 "HIS " "N " 7 1 38.47 3050 + 3051 3 -5.632000 7.414000 8.072000 210 H A 2 "HIS " "CA " 6 1 38.41 3051 + 3052 2 -6.141000 6.928000 9.403000 210 H A 2 "HIS " "C " 6 1 38.55 3052 + 3053 15 -5.452000 6.140000 10.069000 210 H A 2 "HIS " "O " 8 1 38.63 3053 + 3054 3 -4.513000 8.424000 8.374000 210 H A 2 "HIS " "CB " 6 1 38.74 3054 + 3055 2 -3.761000 8.890000 7.164000 210 H A 2 "HIS " "CG " 6 1 39.66 3055 + 3056 31 -3.040000 8.031000 6.352000 210 H A 2 "HIS " "ND1 " 7 1 41.26 3056 + 3057 2 -3.602000 10.127000 6.637000 210 H A 2 "HIS " "CD2 " 6 1 40.04 3057 + 3058 2 -2.468000 8.725000 5.382000 210 H A 2 "HIS " "CE1 " 6 1 39.6 3058 + 3059 29 -2.802000 9.995000 5.525000 210 H A 2 "HIS " "NE2 " 7 1 40.5 3059 + 3060 43 -7.154000 8.818000 7.572000 210 H A 2 "HIS " "NH " 1 1 <> 3060 + 3061 41 -5.195000 6.567000 7.543000 210 H A 2 "HIS " "CH " 1 1 <> 3061 + 3062 41 -3.814000 7.987000 9.087000 210 H A 2 "HIS " "CH13" 1 1 <> 3062 + 3063 41 -4.934000 9.286000 8.892000 210 H A 2 "HIS " "CH22" 1 1 <> 3063 + 3064 43 -3.019000 7.042000 6.556000 210 H A 2 "HIS " "NH1 " 1 1 <> 3064 + 3065 41 -4.074000 10.978000 7.105000 210 H A 2 "HIS " "CH2 " 1 1 <> 3065 + 3066 41 -1.851000 8.224000 4.651000 210 H A 2 "HIS " "CH1 " 1 1 <> 3066 + 3067 25 -7.318000 7.400000 9.811000 211 S A 2 "SER " "N " 7 1 38.36 3067 + 3068 3 -7.788000 7.168000 11.182000 211 S A 2 "SER " "CA " 6 1 38.98 3068 + 3069 2 -9.214000 6.648000 11.262000 211 S A 2 "SER " "C " 6 1 39.51 3069 + 3070 15 -9.891000 6.827000 12.276000 211 S A 2 "SER " "O " 8 1 38.52 3070 + 3071 3 -7.634000 8.443000 12.034000 211 S A 2 "SER " "CB " 6 1 38.5 3071 + 3072 16 -6.276000 8.836000 12.134000 211 S A 2 "SER " "OG " 8 1 38.2 3072 + 3073 43 -7.900000 7.925000 9.174000 211 S A 2 "SER " "NH " 1 1 <> 3073 + 3074 41 -7.142000 6.407000 11.620000 211 S A 2 "SER " "CH " 1 1 <> 3074 + 3075 41 -8.034000 8.263000 13.032000 211 S A 2 "SER " "CH12" 1 1 <> 3075 + 3076 41 -8.213000 9.251000 11.586000 211 S A 2 "SER " "CH23" 1 1 <> 3076 + 3077 42 -6.211000 9.631000 12.669000 211 S A 2 "SER " "OH " 1 1 <> 3077 + 3078 25 -9.657000 5.992000 10.196000 212 Q A 2 "GLN " "N " 7 1 40.48 3078 + 3079 3 -11.070000 5.585000 10.068000 212 Q A 2 "GLN " "CA " 6 1 41.71 3079 + 3080 2 -11.509000 4.476000 11.014000 212 Q A 2 "GLN " "C " 6 1 40.7 3080 + 3081 15 -12.672000 4.377000 11.298000 212 Q A 2 "GLN " "O " 8 1 40.94 3081 + 3082 3 -11.413000 5.226000 8.618000 212 Q A 2 "GLN " "CB " 6 1 42.2 3082 + 3083 3 -10.749000 3.948000 8.115000 212 Q A 2 "GLN " "CG " 6 1 48.07 3083 + 3084 2 -9.452000 4.135000 7.278000 212 Q A 2 "GLN " "CD " 6 1 54.59 3084 + 3085 15 -8.344000 4.364000 7.825000 212 Q A 2 "GLN " "OE1 " 8 1 58.9 3085 + 3086 25 -9.583000 3.974000 5.962000 212 Q A 2 "GLN " "NE2 " 7 1 55.73 3086 + 3087 43 -9.022000 5.759000 9.446000 212 Q A 2 "GLN " "NH " 1 1 <> 3087 + 3088 41 -11.668000 6.461000 10.320000 212 Q A 2 "GLN " "CH " 1 1 <> 3088 + 3089 41 -11.140000 6.056000 7.966000 212 Q A 2 "GLN " "CH13" 1 1 <> 3089 + 3090 41 -12.494000 5.136000 8.514000 212 Q A 2 "GLN " "CH22" 1 1 <> 3090 + 3091 41 -11.471000 3.372000 7.536000 212 Q A 2 "GLN " "CH13" 1 1 <> 3091 + 3092 41 -10.539000 3.295000 8.962000 212 Q A 2 "GLN " "CH22" 1 1 <> 3092 + 3093 43 -8.781000 4.081000 5.358000 212 Q A 2 "GLN " "NH21" 1 1 <> 3093 + 3094 43 -10.485000 3.745000 5.569000 212 Q A 2 "GLN " "NH22" 1 1 <> 3094 + 3095 25 -10.577000 3.678000 11.543000 213 F A 2 "PHE " "N " 7 1 40.31 3095 + 3096 3 -10.929000 2.537000 12.394000 213 F A 2 "PHE " "CA " 6 1 39.19 3096 + 3097 2 -10.567000 2.681000 13.871000 213 F A 2 "PHE " "C " 6 1 38.14 3097 + 3098 15 -10.378000 1.697000 14.583000 213 F A 2 "PHE " "O " 8 1 37.48 3098 + 3099 3 -10.333000 1.260000 11.796000 213 F A 2 "PHE " "CB " 6 1 39.07 3099 + 3100 2 -10.953000 0.897000 10.484000 213 F A 2 "PHE " "CG " 6 1 40.96 3100 + 3101 2 -12.353000 0.765000 10.384000 213 F A 2 "PHE " "CD1 " 6 1 40.66 3101 + 3102 2 -10.162000 0.740000 9.343000 213 F A 2 "PHE " "CD2 " 6 1 40.19 3102 + 3103 2 -12.976000 0.445000 9.159000 213 F A 2 "PHE " "CE1 " 6 1 44.6 3103 + 3104 2 -10.753000 0.427000 8.111000 213 F A 2 "PHE " "CE2 " 6 1 42.34 3104 + 3105 2 -12.175000 0.277000 8.007000 213 F A 2 "PHE " "CZ " 6 1 42.99 3105 + 3106 43 -9.599000 3.853000 11.360000 213 F A 2 "PHE " "NH " 1 1 <> 3106 + 3107 41 -12.013000 2.431000 12.345000 213 F A 2 "PHE " "CH " 1 1 <> 3107 + 3108 41 -10.463000 0.436000 12.498000 213 F A 2 "PHE " "CH13" 1 1 <> 3108 + 3109 41 -9.258000 1.388000 11.666000 213 F A 2 "PHE " "CH22" 1 1 <> 3109 + 3110 41 -12.973000 0.909000 11.257000 213 F A 2 "PHE " "CH1 " 1 1 <> 3110 + 3111 41 -9.091000 0.860000 9.408000 213 F A 2 "PHE " "CH2 " 1 1 <> 3111 + 3112 41 -14.049000 0.332000 9.112000 213 F A 2 "PHE " "CH1 " 1 1 <> 3112 + 3113 41 -10.137000 0.298000 7.234000 213 F A 2 "PHE " "CH2 " 1 1 <> 3113 + 3114 41 -12.635000 0.038000 7.060000 213 F A 2 "PHE " "CH " 1 1 <> 3114 + 3115 25 -10.463000 3.921000 14.323000 214 I A 2 "ILE " "N " 7 1 36.76 3115 + 3116 3 -10.191000 4.179000 15.730000 214 I A 2 "ILE " "CA " 6 1 35.02 3116 + 3117 2 -11.442000 3.829000 16.589000 214 I A 2 "ILE " "C " 6 1 34.98 3117 + 3118 15 -12.563000 4.175000 16.207000 214 I A 2 "ILE " "O " 8 1 36.29 3118 + 3119 3 -9.687000 5.632000 15.895000 214 I A 2 "ILE " "CB " 6 1 34.7 3119 + 3120 3 -8.361000 5.819000 15.107000 214 I A 2 "ILE " "CG1 " 6 1 31.52 3120 + 3121 3 -9.629000 6.054000 17.400000 214 I A 2 "ILE " "CG2 " 6 1 31.51 3121 + 3122 3 -7.081000 5.330000 15.834000 214 I A 2 "ILE " "CD1 " 6 1 29.48 3122 + 3123 43 -10.573000 4.700000 13.690000 214 I A 2 "ILE " "NH " 1 1 <> 3123 + 3124 41 -9.384000 3.514000 16.037000 214 I A 2 "ILE " "CH " 1 1 <> 3124 + 3125 41 -10.427000 6.275000 15.419000 214 I A 2 "ILE " "CH " 1 1 <> 3125 + 3126 41 -8.245000 6.870000 14.841000 214 I A 2 "ILE " "CH13" 1 1 <> 3126 + 3127 41 -8.441000 5.318000 14.143000 214 I A 2 "ILE " "CH12" 1 1 <> 3127 + 3128 41 -9.271000 7.081000 17.476000 214 I A 2 "ILE " "CH21" 1 1 <> 3128 + 3129 41 -10.626000 5.984000 17.836000 214 I A 2 "ILE " "CH22" 1 1 <> 3129 + 3130 41 -8.950000 5.392000 17.938000 214 I A 2 "ILE " "CH23" 1 1 <> 3130 + 3131 41 -6.212000 5.506000 15.199000 214 I A 2 "ILE " "CH11" 1 1 <> 3131 + 3132 41 -6.963000 5.876000 16.770000 214 I A 2 "ILE " "CH12" 1 1 <> 3132 + 3133 41 -7.167000 4.264000 16.044000 214 I A 2 "ILE " "CH13" 1 1 <> 3133 + 3134 25 -11.256000 3.128000 17.707000 215 G A 2 "GLY " "N " 7 1 33.5 3134 + 3135 3 -12.378000 2.627000 18.490000 215 G A 2 "GLY " "CA " 6 1 33.93 3135 + 3136 2 -12.975000 3.518000 19.571000 215 G A 2 "GLY " "C " 6 1 34.01 3136 + 3137 15 -13.419000 3.030000 20.644000 215 G A 2 "GLY " "O " 8 1 34.21 3137 + 3138 43 -10.319000 2.932000 18.030000 215 G A 2 "GLY " "NH " 1 1 <> 3138 + 3139 41 -12.105000 1.668000 18.930000 215 G A 2 "GLY " "CH13" 1 1 <> 3139 + 3140 41 -13.171000 2.309000 17.813000 215 G A 2 "GLY " "CH22" 1 1 <> 3140 + 3141 25 -12.971000 4.826000 19.313000 216 Y A 2 "TYR " "N " 7 1 32.64 3141 + 3142 3 -13.522000 5.816000 20.227000 216 Y A 2 "TYR " "CA " 6 1 31.96 3142 + 3143 2 -14.132000 6.822000 19.305000 216 Y A 2 "TYR " "C " 6 1 31.35 3143 + 3144 15 -13.684000 6.959000 18.163000 216 Y A 2 "TYR " "O " 8 1 31.68 3144 + 3145 3 -12.405000 6.457000 21.080000 216 Y A 2 "TYR " "CB " 6 1 31.5 3145 + 3146 2 -11.697000 5.417000 21.929000 216 Y A 2 "TYR " "CG " 6 1 32.7 3146 + 3147 2 -12.247000 5.010000 23.164000 216 Y A 2 "TYR " "CD1 " 6 1 30.99 3147 + 3148 2 -10.518000 4.774000 21.472000 216 Y A 2 "TYR " "CD2 " 6 1 30.91 3148 + 3149 2 -11.642000 4.030000 23.931000 216 Y A 2 "TYR " "CE1 " 6 1 28.85 3149 + 3150 2 -9.904000 3.775000 22.232000 216 Y A 2 "TYR " "CE2 " 6 1 27.36 3150 + 3151 2 -10.475000 3.416000 23.473000 216 Y A 2 "TYR " "CZ " 6 1 30.43 3151 + 3152 16 -9.906000 2.441000 24.265000 216 Y A 2 "TYR " "OH " 8 1 24.4 3152 + 3153 43 -12.573000 5.169000 18.451000 216 Y A 2 "TYR " "NH " 1 1 <> 3153 + 3154 41 -14.284000 5.368000 20.865000 216 Y A 2 "TYR " "CH " 1 1 <> 3154 + 3155 41 -12.836000 7.221000 21.727000 216 Y A 2 "TYR " "CH13" 1 1 <> 3155 + 3156 41 -11.682000 6.944000 20.425000 216 Y A 2 "TYR " "CH22" 1 1 <> 3156 + 3157 41 -13.157000 5.466000 23.526000 216 Y A 2 "TYR " "CH1 " 1 1 <> 3157 + 3158 41 -10.082000 5.055000 20.524000 216 Y A 2 "TYR " "CH2 " 1 1 <> 3158 + 3159 41 -12.073000 3.744000 24.879000 216 Y A 2 "TYR " "CH1 " 1 1 <> 3159 + 3160 41 -9.009000 3.292000 21.868000 216 Y A 2 "TYR " "CH2 " 1 1 <> 3160 + 3161 42 -9.115000 2.103000 23.838000 216 Y A 2 "TYR " "OH " 1 1 <> 3161 + 3162 25 -15.154000 7.532000 19.757000 217 P A 2 "PRO " "N " 7 1 31.33 3162 + 3163 3 -15.707000 8.596000 18.920000 217 P A 2 "PRO " "CA " 6 1 31.13 3163 + 3164 2 -14.663000 9.710000 18.809000 217 P A 2 "PRO " "C " 6 1 31.01 3164 + 3165 15 -14.001000 10.058000 19.784000 217 P A 2 "PRO " "O " 8 1 30.26 3165 + 3166 3 -16.977000 9.044000 19.680000 217 P A 2 "PRO " "CB " 6 1 32.68 3166 + 3167 3 -16.987000 8.305000 21.006000 217 P A 2 "PRO " "CG " 6 1 29.33 3167 + 3168 3 -15.827000 7.421000 21.069000 217 P A 2 "PRO " "CD " 6 1 31.25 3168 + 3169 41 -15.966000 8.213000 17.933000 217 P A 2 "PRO " "CH " 1 1 <> 3169 + 3170 41 -17.860000 8.768000 19.104000 217 P A 2 "PRO " "CH13" 1 1 <> 3170 + 3171 41 -16.930000 10.117000 19.863000 217 P A 2 "PRO " "CH22" 1 1 <> 3171 + 3172 41 -17.899000 7.713000 21.085000 217 P A 2 "PRO " "CH13" 1 1 <> 3172 + 3173 41 -16.940000 9.025000 21.823000 217 P A 2 "PRO " "CH22" 1 1 <> 3173 + 3174 41 -15.152000 7.765000 21.853000 217 P A 2 "PRO " "CH13" 1 1 <> 3174 + 3175 41 -16.162000 6.394000 21.219000 217 P A 2 "PRO " "CH22" 1 1 <> 3175 + 3176 25 -14.467000 10.181000 17.586000 218 I A 2 "ILE " "N " 7 1 31.5 3176 + 3177 3 -13.636000 11.327000 17.261000 218 I A 2 "ILE " "CA " 6 1 30.96 3177 + 3178 2 -14.542000 12.450000 16.748000 218 I A 2 "ILE " "C " 6 1 31.47 3178 + 3179 15 -15.064000 12.371000 15.635000 218 I A 2 "ILE " "O " 8 1 31.1 3179 + 3180 3 -12.641000 10.969000 16.152000 218 I A 2 "ILE " "CB " 6 1 31.08 3180 + 3181 3 -11.762000 9.770000 16.549000 218 I A 2 "ILE " "CG1 " 6 1 29.82 3181 + 3182 3 -11.852000 12.231000 15.651000 218 I A 2 "ILE " "CG2 " 6 1 30.28 3182 + 3183 3 -10.824000 9.348000 15.419000 218 I A 2 "ILE " "CD1 " 6 1 25.38 3183 + 3184 43 -14.912000 9.736000 16.796000 218 I A 2 "ILE " "NH " 1 1 <> 3184 + 3185 41 -13.099000 11.660000 18.149000 218 I A 2 "ILE " "CH " 1 1 <> 3185 + 3186 41 -13.241000 10.634000 15.306000 218 I A 2 "ILE " "CH " 1 1 <> 3186 + 3187 41 -12.399000 8.929000 16.825000 218 I A 2 "ILE " "CH13" 1 1 <> 3187 + 3188 41 -11.175000 10.027000 17.431000 218 I A 2 "ILE " "CH12" 1 1 <> 3188 + 3189 41 -11.156000 11.937000 14.865000 218 I A 2 "ILE " "CH21" 1 1 <> 3189 + 3190 41 -12.554000 12.966000 15.258000 218 I A 2 "ILE " "CH22" 1 1 <> 3190 + 3191 41 -11.297000 12.667000 16.482000 218 I A 2 "ILE " "CH23" 1 1 <> 3191 + 3192 41 -10.223000 8.499000 15.743000 218 I A 2 "ILE " "CH11" 1 1 <> 3192 + 3193 41 -11.411000 9.064000 14.546000 218 I A 2 "ILE " "CH12" 1 1 <> 3193 + 3194 41 -10.168000 10.179000 15.161000 218 I A 2 "ILE " "CH13" 1 1 <> 3194 + 3195 25 -14.693000 13.514000 17.533000 219 T A 2 "THR " "N " 7 1 32.16 3195 + 3196 3 -15.546000 14.632000 17.117000 219 T A 2 "THR " "CA " 6 1 32.39 3196 + 3197 2 -14.735000 15.773000 16.502000 219 T A 2 "THR " "C " 6 1 33.06 3197 + 3198 15 -13.888000 16.398000 17.166000 219 T A 2 "THR " "O " 8 1 32.8 3198 + 3199 3 -16.314000 15.117000 18.313000 219 T A 2 "THR " "CB " 6 1 32.9 3199 + 3200 16 -17.034000 13.998000 18.865000 219 T A 2 "THR " "OG1 " 8 1 33.71 3200 + 3201 3 -17.418000 16.193000 17.932000 219 T A 2 "THR " "CG2 " 6 1 33.1 3201 + 3202 43 -14.218000 13.556000 18.423000 219 T A 2 "THR " "NH " 1 1 <> 3202 + 3203 41 -16.255000 14.270000 16.373000 219 T A 2 "THR " "CH " 1 1 <> 3203 + 3204 41 -15.631000 15.527000 19.057000 219 T A 2 "THR " "CH " 1 1 <> 3204 + 3205 42 -17.533000 14.286000 19.633000 219 T A 2 "THR " "OH1 " 1 1 <> 3205 + 3206 41 -17.943000 16.510000 18.833000 219 T A 2 "THR " "CH21" 1 1 <> 3206 + 3207 41 -16.940000 17.056000 17.468000 219 T A 2 "THR " "CH22" 1 1 <> 3207 + 3208 41 -18.129000 15.753000 17.233000 219 T A 2 "THR " "CH23" 1 1 <> 3208 + 3209 25 -14.991000 16.048000 15.221000 220 L A 2 "LEU " "N " 7 1 33.22 3209 + 3210 3 -14.387000 17.202000 14.590000 220 L A 2 "LEU " "CA " 6 1 32.9 3210 + 3211 2 -15.249000 18.465000 14.808000 220 L A 2 "LEU " "C " 6 1 33.33 3211 + 3212 15 -16.263000 18.688000 14.125000 220 L A 2 "LEU " "O " 8 1 33.18 3212 + 3213 3 -14.074000 16.914000 13.109000 220 L A 2 "LEU " "CB " 6 1 32.99 3213 + 3214 3 -13.577000 18.142000 12.302000 220 L A 2 "LEU " "CG " 6 1 33.45 3214 + 3215 3 -12.250000 18.801000 12.845000 220 L A 2 "LEU " "CD1 " 6 1 29.85 3215 + 3216 3 -13.507000 17.839000 10.826000 220 L A 2 "LEU " "CD2 " 6 1 34.27 3216 + 3217 43 -15.608000 15.450000 14.690000 220 L A 2 "LEU " "NH " 1 1 <> 3217 + 3218 41 -13.434000 17.376000 15.089000 220 L A 2 "LEU " "CH " 1 1 <> 3218 + 3219 41 -14.960000 16.500000 12.627000 220 L A 2 "LEU " "CH13" 1 1 <> 3219 + 3220 41 -13.334000 16.117000 13.045000 220 L A 2 "LEU " "CH22" 1 1 <> 3220 + 3221 41 -14.351000 18.901000 12.412000 220 L A 2 "LEU " "CH " 1 1 <> 3221 + 3222 41 -11.982000 19.651000 12.217000 220 L A 2 "LEU " "CH11" 1 1 <> 3222 + 3223 41 -12.405000 19.142000 13.869000 220 L A 2 "LEU " "CH12" 1 1 <> 3223 + 3224 41 -11.445000 18.067000 12.825000 220 L A 2 "LEU " "CH13" 1 1 <> 3224 + 3225 41 -13.155000 18.720000 10.290000 220 L A 2 "LEU " "CH21" 1 1 <> 3225 + 3226 41 -12.817000 17.012000 10.657000 220 L A 2 "LEU " "CH22" 1 1 <> 3226 + 3227 41 -14.498000 17.565000 10.463000 220 L A 2 "LEU " "CH23" 1 1 <> 3227 + 3228 25 -14.830000 19.277000 15.781000 221 F A 2 "PHE " "N " 7 1 34.37 3228 + 3229 3 -15.433000 20.571000 16.079000 221 F A 2 "PHE " "CA " 6 1 34.55 3229 + 3230 2 -15.277000 21.500000 14.868000 221 F A 2 "PHE " "C " 6 1 36.71 3230 + 3231 15 -14.238000 21.495000 14.191000 221 F A 2 "PHE " "O " 8 1 36.16 3231 + 3232 3 -14.726000 21.255000 17.261000 221 F A 2 "PHE " "CB " 6 1 32.62 3232 + 3233 2 -15.111000 20.761000 18.640000 221 F A 2 "PHE " "CG " 6 1 31.8 3233 + 3234 2 -15.183000 19.383000 18.953000 221 F A 2 "PHE " "CD1 " 6 1 29.05 3234 + 3235 2 -15.287000 21.681000 19.679000 221 F A 2 "PHE " "CD2 " 6 1 28.36 3235 + 3236 2 -15.497000 18.954000 20.256000 221 F A 2 "PHE " "CE1 " 6 1 29.7 3236 + 3237 2 -15.588000 21.264000 20.975000 221 F A 2 "PHE " "CE2 " 6 1 28.14 3237 + 3238 2 -15.716000 19.897000 21.270000 221 F A 2 "PHE " "CZ " 6 1 29.68 3238 + 3239 43 -14.050000 19.007000 16.363000 221 F A 2 "PHE " "NH " 1 1 <> 3239 + 3240 41 -16.490000 20.440000 16.309000 221 F A 2 "PHE " "CH " 1 1 <> 3240 + 3241 41 -14.892000 22.331000 17.205000 221 F A 2 "PHE " "CH13" 1 1 <> 3241 + 3242 41 -13.647000 21.166000 17.135000 221 F A 2 "PHE " "CH22" 1 1 <> 3242 + 3243 41 -14.996000 18.645000 18.187000 221 F A 2 "PHE " "CH1 " 1 1 <> 3243 + 3244 41 -15.190000 22.739000 19.486000 221 F A 2 "PHE " "CH2 " 1 1 <> 3244 + 3245 41 -15.569000 17.899000 20.474000 221 F A 2 "PHE " "CH1 " 1 1 <> 3245 + 3246 41 -15.724000 21.994000 21.759000 221 F A 2 "PHE " "CH2 " 1 1 <> 3246 + 3247 41 -15.980000 19.569000 22.265000 221 F A 2 "PHE " "CH " 1 1 <> 3247 + 3248 25 -16.293000 22.324000 14.611000 222 V A 2 "VAL " "N " 7 1 39.23 3248 + 3249 3 -16.212000 23.301000 13.531000 222 V A 2 "VAL " "CA " 6 1 42.36 3249 + 3250 2 -16.122000 24.734000 14.097000 222 V A 2 "VAL " "C " 6 1 43.95 3250 + 3251 15 -16.483000 24.967000 15.232000 222 V A 2 "VAL " "O " 8 1 44.45 3251 + 3252 3 -17.369000 23.118000 12.521000 222 V A 2 "VAL " "CB " 6 1 42.33 3252 + 3253 3 -17.476000 21.681000 12.113000 222 V A 2 "VAL " "CG1 " 6 1 43.39 3253 + 3254 3 -18.668000 23.536000 13.095000 222 V A 2 "VAL " "CG2 " 6 1 43.17 3254 + 3255 43 -17.134000 22.277000 15.168000 222 V A 2 "VAL " "NH " 1 1 <> 3255 + 3256 41 -15.283000 23.109000 12.994000 222 V A 2 "VAL " "CH " 1 1 <> 3256 + 3257 41 -17.164000 23.721000 11.637000 222 V A 2 "VAL " "CH " 1 1 <> 3257 + 3258 41 -18.294000 21.565000 11.402000 222 V A 2 "VAL " "CH11" 1 1 <> 3258 + 3259 41 -16.543000 21.364000 11.647000 222 V A 2 "VAL " "CH12" 1 1 <> 3259 + 3260 41 -17.669000 21.067000 12.992000 222 V A 2 "VAL " "CH13" 1 1 <> 3260 + 3261 41 -19.456000 23.392000 12.355000 222 V A 2 "VAL " "CH21" 1 1 <> 3261 + 3262 41 -18.886000 22.935000 13.978000 222 V A 2 "VAL " "CH22" 1 1 <> 3262 + 3263 41 -18.620000 24.588000 13.375000 222 V A 2 "VAL " "CH23" 1 1 <> 3263 + 3264 25 -15.619000 25.690000 13.330000 223 E A 2 "GLU " "N " 7 1 46.7 3264 + 3265 3 -15.616000 27.088000 13.785000 223 E A 2 "GLU " "CA " 6 1 48.98 3265 + 3266 2 -16.912000 27.809000 13.411000 223 E A 2 "GLU " "C " 6 1 50.28 3266 + 3267 15 -17.365000 27.664000 12.274000 223 E A 2 "GLU " "O " 8 1 51.03 3267 + 3268 3 -14.450000 27.765000 13.143000 223 E A 2 "GLU " "CB " 6 1 49.32 3268 + 3269 3 -13.156000 27.273000 13.733000 223 E A 2 "GLU " "CG " 6 1 51.67 3269 + 3270 2 -12.051000 28.292000 13.569000 223 E A 2 "GLU " "CD " 6 1 52.76 3270 + 3271 15 -12.191000 29.432000 14.068000 223 E A 2 "GLU " "OE1 " 8 1 54.3 3271 + 3272 16 -11.062000 27.934000 12.915000 223 E A 2 "GLU " "OE2 " 8 1 52.94 3272 + 3273 43 -15.234000 25.461000 12.425000 223 E A 2 "GLU " "NH " 1 1 <> 3273 + 3274 41 -15.492000 27.112000 14.868000 223 E A 2 "GLU " "CH " 1 1 <> 3274 + 3275 41 -14.530000 28.842000 13.290000 223 E A 2 "GLU " "CH13" 1 1 <> 3275 + 3276 41 -14.459000 27.566000 12.071000 223 E A 2 "GLU " "CH22" 1 1 <> 3276 + 3277 41 -12.866000 26.342000 13.246000 223 E A 2 "GLU " "CH13" 1 1 <> 3277 + 3278 41 -13.298000 27.060000 14.792000 223 E A 2 "GLU " "CH22" 1 1 <> 3278 + 3279 42 -10.427000 28.653000 12.874000 223 E A 2 "GLU " "OH2 " 1 1 <> 3279 + 3280 25 -17.505000 28.648000 14.271000 224 K A 2 "LYS " "N " 7 1 51.92 3280 + 3281 3 -16.885000 29.440000 15.328000 224 K A 2 "LYS " "CA " 6 1 53.33 3281 + 3282 2 -17.851000 29.626000 16.544000 224 K A 2 "LYS " "C " 6 1 53.43 3282 + 3283 15 -17.476000 29.652000 17.739000 224 K A 2 "LYS " "O " 8 1 53.09 3283 + 3284 3 -16.523000 30.812000 14.719000 224 K A 2 "LYS " "CB " 6 1 53.99 3284 + 3285 3 -17.281000 31.147000 13.409000 224 K A 2 "LYS " "CG " 6 1 56.86 3285 + 3286 3 -16.362000 31.743000 12.340000 224 K A 2 "LYS " "CD " 6 1 61.95 3286 + 3287 3 -16.928000 31.544000 10.938000 224 K A 2 "LYS " "CE " 6 1 65.16 3287 + 3288 26 -17.737000 32.741000 10.567000 224 K A 2 "LYS " "NZ " 7 1 68.63 3288 + 3289 43 -18.504000 28.790000 14.230000 224 K A 2 "LYS " "NH " 1 1 <> 3289 + 3290 41 -15.975000 28.943000 15.664000 224 K A 2 "LYS " "CH " 1 1 <> 3290 + 3291 41 -18.898000 29.736000 16.304000 224 K A 2 "LYS " "CH " 1 1 <> 3291 + 3292 41 -15.449000 30.854000 14.536000 224 K A 2 "LYS " "CH13" 1 1 <> 3292 + 3293 41 -16.710000 31.594000 15.455000 224 K A 2 "LYS " "CH22" 1 1 <> 3293 + 3294 41 -18.087000 31.848000 13.626000 224 K A 2 "LYS " "CH13" 1 1 <> 3294 + 3295 41 -17.750000 30.243000 13.021000 224 K A 2 "LYS " "CH22" 1 1 <> 3295 + 3296 41 -15.380000 31.275000 12.404000 224 K A 2 "LYS " "CH13" 1 1 <> 3296 + 3297 41 -16.228000 32.808000 12.529000 224 K A 2 "LYS " "CH22" 1 1 <> 3297 + 3298 41 -17.563000 30.658000 10.925000 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BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC) +ATOM 1 N GLU A 16 6.484 28.442 39.441 1.00 52.44 N +ATOM 2 CA GLU A 16 7.718 28.546 38.611 1.00 52.69 C +ATOM 3 C GLU A 16 7.625 27.706 37.277 1.00 50.43 C +ATOM 4 O GLU A 16 7.333 26.478 37.304 1.00 51.22 O +ATOM 5 CB GLU A 16 8.951 28.140 39.474 1.00 54.13 C +ATOM 6 CG GLU A 16 9.355 26.647 39.367 1.00 59.64 C +ATOM 7 CD GLU A 16 10.138 26.088 40.562 1.00 67.81 C +ATOM 8 OE1 GLU A 16 11.022 26.816 41.117 1.00 70.47 O +ATOM 9 OE2 GLU A 16 9.875 24.900 40.943 1.00 70.36 O +ATOM 10 NH1 GLU A 16 6.594 28.995 40.279 1.00 0.00 H +ATOM 11 NH2 GLU A 16 5.693 28.784 38.914 1.00 0.00 H +ATOM 12 CH GLU A 16 7.841 29.593 38.333 1.00 0.00 H +ATOM 13 CH13 GLU A 16 8.758 28.388 40.518 1.00 0.00 H +ATOM 14 CH22 GLU A 16 9.802 28.764 39.203 1.00 0.00 H +ATOM 15 CH13 GLU A 16 9.932 26.495 38.455 1.00 0.00 H +ATOM 16 CH22 GLU A 16 8.462 26.043 39.207 1.00 0.00 H +ATOM 17 OH2 GLU A 16 10.430 24.674 41.693 1.00 0.00 H +ATOM 18 N VAL A 17 7.856 28.355 36.137 1.00 46.65 N +ATOM 19 CA VAL A 17 8.110 27.634 34.889 1.00 43.37 C +ATOM 20 C VAL A 17 9.523 27.050 34.954 1.00 41.55 C +ATOM 21 O VAL A 17 10.499 27.794 35.209 1.00 41.48 O +ATOM 22 CB VAL A 17 7.967 28.556 33.636 1.00 44.16 C +ATOM 23 CG1 VAL A 17 8.234 27.763 32.310 1.00 41.94 C +ATOM 24 CG2 VAL A 17 6.598 29.245 33.609 1.00 42.58 C +ATOM 25 NH VAL A 17 7.858 29.365 36.122 1.00 0.00 H +ATOM 26 CH VAL A 17 7.395 26.815 34.805 1.00 0.00 H +ATOM 27 CH VAL A 17 8.726 29.335 33.712 1.00 0.00 H +ATOM 28 CH11 VAL A 17 8.127 28.433 31.457 1.00 0.00 H +ATOM 29 CH12 VAL A 17 9.245 27.356 32.327 1.00 0.00 H +ATOM 30 CH13 VAL A 17 7.516 26.947 32.223 1.00 0.00 H +ATOM 31 CH21 VAL A 17 6.528 29.880 32.726 1.00 0.00 H +ATOM 32 CH22 VAL A 17 5.812 28.491 33.577 1.00 0.00 H +ATOM 33 CH23 VAL A 17 6.480 29.855 34.505 1.00 0.00 H +ATOM 34 N GLU A 18 9.626 25.731 34.766 1.00 38.22 N +ATOM 35 CA GLU A 18 10.912 25.034 34.705 1.00 36.66 C +ATOM 36 C GLU A 18 11.363 24.695 33.258 1.00 35.43 C +ATOM 37 O GLU A 18 10.557 24.225 32.446 1.00 34.50 O +ATOM 38 CB GLU A 18 10.872 23.762 35.555 1.00 36.81 C +ATOM 39 CG GLU A 18 10.774 24.017 37.048 1.00 36.88 C +ATOM 40 CD GLU A 18 10.898 22.734 37.852 1.00 38.72 C +ATOM 41 OE1 GLU A 18 10.107 21.795 37.647 1.00 39.80 O +ATOM 42 OE2 GLU A 18 11.790 22.660 38.708 1.00 41.81 O +ATOM 43 NH GLU A 18 8.793 25.170 34.659 1.00 0.00 H +ATOM 44 CH GLU A 18 11.664 25.694 35.137 1.00 0.00 H +ATOM 45 CH13 GLU A 18 11.758 23.161 35.348 1.00 0.00 H +ATOM 46 CH22 GLU A 18 10.033 23.142 35.238 1.00 0.00 H +ATOM 47 CH13 GLU A 18 9.820 24.495 37.272 1.00 0.00 H +ATOM 48 CH22 GLU A 18 11.558 24.711 37.350 1.00 0.00 H +ATOM 49 OH2 GLU A 18 11.753 21.802 39.136 1.00 0.00 H +ATOM 50 N THR A 19 12.647 24.938 32.948 1.00 34.36 N +ATOM 51 CA THR A 19 13.198 24.700 31.604 1.00 32.13 C +ATOM 52 C THR A 19 14.224 23.534 31.576 1.00 31.87 C +ATOM 53 O THR A 19 15.151 23.461 32.428 1.00 31.61 O +ATOM 54 CB THR A 19 13.805 26.017 31.037 1.00 33.16 C +ATOM 55 OG1 THR A 19 12.810 27.053 31.025 1.00 31.93 O +ATOM 56 CG2 THR A 19 14.195 25.854 29.544 1.00 31.03 C +ATOM 57 NH THR A 19 13.277 25.299 33.651 1.00 0.00 H +ATOM 58 CH THR A 19 12.367 24.419 30.956 1.00 0.00 H +ATOM 59 CH THR A 19 14.669 26.324 31.626 1.00 0.00 H +ATOM 60 OH1 THR A 19 13.193 27.861 30.674 1.00 0.00 H +ATOM 61 CH21 THR A 19 14.616 26.789 29.174 1.00 0.00 H +ATOM 62 CH22 THR A 19 14.934 25.059 29.446 1.00 0.00 H +ATOM 63 CH23 THR A 19 13.309 25.600 28.962 1.00 0.00 H +ATOM 64 N PHE A 20 14.035 22.614 30.627 1.00 29.70 N +ATOM 65 CA PHE A 20 14.869 21.419 30.513 1.00 28.80 C +ATOM 66 C PHE A 20 15.537 21.338 29.135 1.00 29.26 C +ATOM 67 O PHE A 20 14.967 21.825 28.124 1.00 27.33 O +ATOM 68 CB PHE A 20 14.001 20.177 30.739 1.00 27.51 C +ATOM 69 CG PHE A 20 13.246 20.210 32.039 1.00 28.58 C +ATOM 70 CD1 PHE A 20 12.014 20.881 32.130 1.00 26.80 C +ATOM 71 CD2 PHE A 20 13.795 19.633 33.203 1.00 23.76 C +ATOM 72 CE1 PHE A 20 11.310 20.926 33.338 1.00 26.39 C +ATOM 73 CE2 PHE A 20 13.110 19.690 34.389 1.00 25.72 C +ATOM 74 CZ PHE A 20 11.875 20.326 34.474 1.00 24.22 C +ATOM 75 NH PHE A 20 13.292 22.730 29.952 1.00 0.00 H +ATOM 76 CH PHE A 20 15.643 21.454 31.280 1.00 0.00 H +ATOM 77 CH13 PHE A 20 14.628 19.286 30.707 1.00 0.00 H +ATOM 78 CH22 PHE A 20 13.296 20.073 29.914 1.00 0.00 H +ATOM 79 CH1 PHE A 20 11.600 21.370 31.261 1.00 0.00 H +ATOM 80 CH2 PHE A 20 14.757 19.145 33.161 1.00 0.00 H +ATOM 81 CH1 PHE A 20 10.349 21.416 33.385 1.00 0.00 H +ATOM 82 CH2 PHE A 20 13.528 19.237 35.276 1.00 0.00 H +ATOM 83 CH PHE A 20 11.351 20.357 35.418 1.00 0.00 H +ATOM 84 N ALA A 21 16.701 20.682 29.084 1.00 29.14 N +ATOM 85 CA ALA A 21 17.311 20.357 27.789 1.00 30.67 C +ATOM 86 C ALA A 21 16.767 19.004 27.281 1.00 31.59 C +ATOM 87 O ALA A 21 16.676 18.084 28.053 1.00 31.93 O +ATOM 88 CB ALA A 21 18.861 20.376 27.872 1.00 28.44 C +ATOM 89 NH ALA A 21 17.164 20.408 29.939 1.00 0.00 H +ATOM 90 CH ALA A 21 17.007 21.125 27.077 1.00 0.00 H +ATOM 91 CH1 ALA A 21 19.281 20.131 26.896 1.00 0.00 H +ATOM 92 CH2 ALA A 21 19.197 21.368 28.173 1.00 0.00 H +ATOM 93 CH3 ALA A 21 19.195 19.642 28.605 1.00 0.00 H +ATOM 94 N PHE A 22 16.343 18.897 26.012 1.00 33.06 N +ATOM 95 CA PHE A 22 16.075 17.574 25.463 1.00 34.10 C +ATOM 96 C PHE A 22 17.406 16.832 25.453 1.00 34.96 C +ATOM 97 O PHE A 22 18.451 17.448 25.290 1.00 34.99 O +ATOM 98 CB PHE A 22 15.593 17.618 24.019 1.00 34.05 C +ATOM 99 CG PHE A 22 14.181 18.110 23.837 1.00 33.56 C +ATOM 100 CD1 PHE A 22 13.087 17.262 24.033 1.00 29.44 C +ATOM 101 CD2 PHE A 22 13.952 19.415 23.417 1.00 30.39 C +ATOM 102 CE1 PHE A 22 11.774 17.738 23.825 1.00 31.50 C +ATOM 103 CE2 PHE A 22 12.650 19.869 23.193 1.00 33.07 C +ATOM 104 CZ PHE A 22 11.559 19.020 23.406 1.00 29.49 C +ATOM 105 NH PHE A 22 16.214 19.727 25.451 1.00 0.00 H +ATOM 106 CH PHE A 22 15.353 17.046 26.086 1.00 0.00 H +ATOM 107 CH13 PHE A 22 15.689 16.627 23.576 1.00 0.00 H +ATOM 108 CH22 PHE A 22 16.270 18.239 23.432 1.00 0.00 H +ATOM 109 CH1 PHE A 22 13.245 16.240 24.344 1.00 0.00 H +ATOM 110 CH2 PHE A 22 14.784 20.086 23.262 1.00 0.00 H +ATOM 111 CH1 PHE A 22 10.930 17.087 23.997 1.00 0.00 H +ATOM 112 CH2 PHE A 22 12.482 20.880 22.854 1.00 0.00 H +ATOM 113 CH PHE A 22 10.552 19.372 23.241 1.00 0.00 H +ATOM 114 N GLN A 23 17.367 15.515 25.627 1.00 36.08 N +ATOM 115 CA GLN A 23 18.514 14.672 25.271 1.00 37.11 C +ATOM 116 C GLN A 23 18.997 15.044 23.863 1.00 36.71 C +ATOM 117 O GLN A 23 18.176 15.397 23.014 1.00 36.28 O +ATOM 118 CB GLN A 23 18.096 13.217 25.250 1.00 36.76 C +ATOM 119 CG GLN A 23 17.841 12.642 26.603 1.00 41.34 C +ATOM 120 CD GLN A 23 17.284 11.258 26.494 1.00 47.39 C +ATOM 121 OE1 GLN A 23 16.065 11.089 26.331 1.00 50.20 O +ATOM 122 NE2 GLN A 23 18.164 10.249 26.547 1.00 48.78 N +ATOM 123 NH GLN A 23 16.539 15.080 26.009 1.00 0.00 H +ATOM 124 CH GLN A 23 19.320 14.817 25.991 1.00 0.00 H +ATOM 125 CH13 GLN A 23 18.862 12.628 24.745 1.00 0.00 H +ATOM 126 CH22 GLN A 23 17.202 13.106 24.636 1.00 0.00 H +ATOM 127 CH13 GLN A 23 17.135 13.276 27.140 1.00 0.00 H +ATOM 128 CH22 GLN A 23 18.773 12.615 27.167 1.00 0.00 H +ATOM 129 NH21 GLN A 23 17.842 9.294 26.478 1.00 0.00 H +ATOM 130 NH22 GLN A 23 19.149 10.443 26.656 1.00 0.00 H +ATOM 131 N ALA A 24 20.305 14.960 23.608 1.00 36.31 N +ATOM 132 CA ALA A 24 20.855 15.317 22.299 1.00 36.44 C +ATOM 133 C ALA A 24 20.163 14.642 21.113 1.00 35.88 C +ATOM 134 O ALA A 24 19.940 15.270 20.072 1.00 36.86 O +ATOM 135 CB ALA A 24 22.372 15.039 22.257 1.00 37.28 C +ATOM 136 NH ALA A 24 20.940 14.644 24.327 1.00 0.00 H +ATOM 137 CH ALA A 24 20.723 16.392 22.178 1.00 0.00 H +ATOM 138 CH1 ALA A 24 22.765 15.310 21.277 1.00 0.00 H +ATOM 139 CH2 ALA A 24 22.872 15.630 23.024 1.00 0.00 H +ATOM 140 CH3 ALA A 24 22.553 13.980 22.440 1.00 0.00 H +ATOM 141 N GLU A 25 19.857 13.361 21.272 1.00 36.14 N +ATOM 142 CA GLU A 25 19.286 12.504 20.219 1.00 35.98 C +ATOM 143 C GLU A 25 17.876 12.943 19.863 1.00 35.35 C +ATOM 144 O GLU A 25 17.500 12.958 18.695 1.00 35.68 O +ATOM 145 CB GLU A 25 19.262 11.053 20.713 1.00 36.94 C +ATOM 146 CG GLU A 25 20.650 10.425 20.910 1.00 40.62 C +ATOM 147 CD GLU A 25 21.336 10.817 22.221 1.00 44.99 C +ATOM 148 OE1 GLU A 25 22.506 10.395 22.432 1.00 46.87 O +ATOM 149 OE2 GLU A 25 20.724 11.554 23.044 1.00 45.89 O +ATOM 150 NH GLU A 25 20.013 12.911 22.163 1.00 0.00 H +ATOM 151 CH GLU A 25 19.913 12.567 19.330 1.00 0.00 H +ATOM 152 CH13 GLU A 25 18.686 10.444 20.016 1.00 0.00 H +ATOM 153 CH22 GLU A 25 18.705 10.999 21.649 1.00 0.00 H +ATOM 154 CH13 GLU A 25 21.291 10.696 20.071 1.00 0.00 H +ATOM 155 CH22 GLU A 25 20.566 9.340 20.857 1.00 0.00 H +ATOM 156 OH2 GLU A 25 21.281 11.710 23.810 1.00 0.00 H +ATOM 157 N ILE A 26 17.097 13.304 20.882 1.00 34.60 N +ATOM 158 CA ILE A 26 15.763 13.914 20.708 1.00 34.78 C +ATOM 159 C ILE A 26 15.789 15.276 20.033 1.00 33.60 C +ATOM 160 O ILE A 26 15.024 15.514 19.123 1.00 33.95 O +ATOM 161 CB ILE A 26 14.980 14.017 22.061 1.00 34.33 C +ATOM 162 CG1 ILE A 26 14.985 12.652 22.774 1.00 35.81 C +ATOM 163 CG2 ILE A 26 13.540 14.531 21.797 1.00 33.73 C +ATOM 164 CD1 ILE A 26 14.059 11.678 22.175 1.00 36.20 C +ATOM 165 NH ILE A 26 17.411 13.164 21.832 1.00 0.00 H +ATOM 166 CH ILE A 26 15.192 13.249 20.060 1.00 0.00 H +ATOM 167 CH ILE A 26 15.490 14.739 22.699 1.00 0.00 H +ATOM 168 CH13 ILE A 26 14.733 12.792 23.825 1.00 0.00 H +ATOM 169 CH12 ILE A 26 15.995 12.243 22.766 1.00 0.00 H +ATOM 170 CH21 ILE A 26 13.000 14.601 22.741 1.00 0.00 H +ATOM 171 CH22 ILE A 26 13.585 15.515 21.331 1.00 0.00 H +ATOM 172 CH23 ILE A 26 13.022 13.838 21.133 1.00 0.00 H +ATOM 173 CH11 ILE A 26 14.113 10.739 22.725 1.00 0.00 H +ATOM 174 CH12 ILE A 26 13.042 12.067 22.220 1.00 0.00 H +ATOM 175 CH13 ILE A 26 14.335 11.505 21.135 1.00 0.00 H +ATOM 176 N ALA A 27 16.655 16.159 20.505 1.00 32.93 N +ATOM 177 CA ALA A 27 16.913 17.410 19.844 1.00 33.28 C +ATOM 178 C ALA A 27 17.270 17.137 18.366 1.00 33.67 C +ATOM 179 O ALA A 27 16.870 17.872 17.453 1.00 32.53 O +ATOM 180 CB ALA A 27 18.043 18.164 20.565 1.00 33.14 C +ATOM 181 NH ALA A 27 17.161 15.964 21.357 1.00 0.00 H +ATOM 182 CH ALA A 27 16.009 18.018 19.879 1.00 0.00 H +ATOM 183 CH1 ALA A 27 18.231 19.110 20.057 1.00 0.00 H +ATOM 184 CH2 ALA A 27 17.750 18.358 21.597 1.00 0.00 H +ATOM 185 CH3 ALA A 27 18.950 17.559 20.553 1.00 0.00 H +ATOM 186 N GLN A 28 18.013 16.069 18.125 1.00 34.48 N +ATOM 187 CA GLN A 28 18.519 15.858 16.772 1.00 36.17 C +ATOM 188 C GLN A 28 17.408 15.393 15.801 1.00 35.29 C +ATOM 189 O GLN A 28 17.267 15.961 14.697 1.00 36.01 O +ATOM 190 CB GLN A 28 19.733 14.933 16.797 1.00 37.01 C +ATOM 191 CG GLN A 28 20.247 14.578 15.405 1.00 43.74 C +ATOM 192 CD GLN A 28 21.365 13.541 15.433 1.00 50.85 C +ATOM 193 OE1 GLN A 28 21.519 12.799 16.414 1.00 52.59 O +ATOM 194 NE2 GLN A 28 22.157 13.501 14.352 1.00 54.02 N +ATOM 195 NH GLN A 28 18.220 15.419 18.870 1.00 0.00 H +ATOM 196 CH GLN A 28 18.868 16.826 16.412 1.00 0.00 H +ATOM 197 CH13 GLN A 28 19.480 14.019 17.334 1.00 0.00 H +ATOM 198 CH22 GLN A 28 20.533 15.402 17.370 1.00 0.00 H +ATOM 199 CH13 GLN A 28 20.603 15.481 14.909 1.00 0.00 H +ATOM 200 CH22 GLN A 28 19.422 14.205 14.799 1.00 0.00 H +ATOM 201 NH21 GLN A 28 22.917 12.837 14.307 1.00 0.00 H +ATOM 202 NH22 GLN A 28 21.994 14.135 13.583 1.00 0.00 H +ATOM 203 N LEU A 29 16.622 14.400 16.235 1.00 33.31 N +ATOM 204 CA LEU A 29 15.342 14.058 15.634 1.00 33.15 C +ATOM 205 C LEU A 29 14.416 15.279 15.307 1.00 32.99 C +ATOM 206 O LEU A 29 13.897 15.404 14.196 1.00 32.28 O +ATOM 207 CB LEU A 29 14.557 13.091 16.544 1.00 33.28 C +ATOM 208 CG LEU A 29 13.184 12.652 15.980 1.00 33.26 C +ATOM 209 CD1 LEU A 29 13.354 11.630 14.868 1.00 29.77 C +ATOM 210 CD2 LEU A 29 12.272 12.120 17.034 1.00 34.18 C +ATOM 211 NH LEU A 29 16.908 13.838 17.024 1.00 0.00 H +ATOM 212 CH LEU A 29 15.545 13.538 14.698 1.00 0.00 H +ATOM 213 CH13 LEU A 29 14.415 13.551 17.522 1.00 0.00 H +ATOM 214 CH22 LEU A 29 15.165 12.208 16.742 1.00 0.00 H +ATOM 215 CH LEU A 29 12.709 13.533 15.548 1.00 0.00 H +ATOM 216 CH11 LEU A 29 12.375 11.338 14.489 1.00 0.00 H +ATOM 217 CH12 LEU A 29 13.941 12.066 14.059 1.00 0.00 H +ATOM 218 CH13 LEU A 29 13.869 10.752 15.257 1.00 0.00 H +ATOM 219 CH21 LEU A 29 11.324 11.828 16.582 1.00 0.00 H +ATOM 220 CH22 LEU A 29 12.731 11.252 17.508 1.00 0.00 H +ATOM 221 CH23 LEU A 29 12.094 12.891 17.784 1.00 0.00 H +ATOM 222 N MET A 30 14.169 16.132 16.294 1.00 32.21 N +ATOM 223 CA MET A 30 13.326 17.310 16.086 1.00 31.48 C +ATOM 224 C MET A 30 13.897 18.193 14.993 1.00 32.09 C +ATOM 225 O MET A 30 13.148 18.581 14.115 1.00 33.08 O +ATOM 226 CB MET A 30 13.128 18.094 17.405 1.00 31.25 C +ATOM 227 CG MET A 30 12.438 17.298 18.477 1.00 29.26 C +ATOM 228 SD MET A 30 12.300 18.130 20.049 1.00 28.88 S +ATOM 229 CE MET A 30 10.942 19.245 19.810 1.00 29.95 C +ATOM 230 NH MET A 30 14.566 15.974 17.209 1.00 0.00 H +ATOM 231 CH MET A 30 12.347 16.964 15.755 1.00 0.00 H +ATOM 232 CH13 MET A 30 12.558 19.001 17.205 1.00 0.00 H +ATOM 233 CH22 MET A 30 14.096 18.433 17.773 1.00 0.00 H +ATOM 234 CH12 MET A 30 12.959 16.350 18.615 1.00 0.00 H +ATOM 235 CH23 MET A 30 11.444 17.012 18.131 1.00 0.00 H +ATOM 236 CH1 MET A 30 10.771 19.811 20.725 1.00 0.00 H +ATOM 237 CH2 MET A 30 11.174 19.932 18.996 1.00 0.00 H +ATOM 238 CH3 MET A 30 10.045 18.678 19.561 1.00 0.00 H +ATOM 239 N SER A 31 15.207 18.500 15.004 1.00 32.81 N +ATOM 240 CA SER A 31 15.810 19.311 13.908 1.00 33.51 C +ATOM 241 C SER A 31 15.591 18.633 12.575 1.00 34.55 C +ATOM 242 O SER A 31 15.200 19.306 11.602 1.00 35.13 O +ATOM 243 CB SER A 31 17.326 19.576 14.038 1.00 33.62 C +ATOM 244 OG SER A 31 17.732 19.950 15.347 1.00 33.63 O +ATOM 245 NH SER A 31 15.794 18.180 15.761 1.00 0.00 H +ATOM 246 CH SER A 31 15.301 20.274 13.883 1.00 0.00 H +ATOM 247 CH12 SER A 31 17.619 20.354 13.333 1.00 0.00 H +ATOM 248 CH23 SER A 31 17.876 18.687 13.729 1.00 0.00 H +ATOM 249 OH SER A 31 18.680 20.099 15.358 1.00 0.00 H +ATOM 250 N LEU A 32 15.837 17.321 12.514 1.00 34.82 N +ATOM 251 CA LEU A 32 15.576 16.540 11.276 1.00 35.73 C +ATOM 252 C LEU A 32 14.145 16.672 10.725 1.00 34.98 C +ATOM 253 O LEU A 32 13.954 16.794 9.534 1.00 35.76 O +ATOM 254 CB LEU A 32 15.923 15.077 11.492 1.00 36.11 C +ATOM 255 CG LEU A 32 15.981 14.083 10.326 1.00 39.06 C +ATOM 256 CD1 LEU A 32 17.260 14.294 9.535 1.00 44.56 C +ATOM 257 CD2 LEU A 32 15.972 12.683 10.900 1.00 42.16 C +ATOM 258 NH LEU A 32 16.208 16.839 13.320 1.00 0.00 H +ATOM 259 CH LEU A 32 16.251 16.920 10.509 1.00 0.00 H +ATOM 260 CH13 LEU A 32 15.271 14.672 12.266 1.00 0.00 H +ATOM 261 CH22 LEU A 32 16.857 15.017 12.051 1.00 0.00 H +ATOM 262 CH LEU A 32 15.117 14.223 9.677 1.00 0.00 H +ATOM 263 CH11 LEU A 32 17.297 13.586 8.707 1.00 0.00 H +ATOM 264 CH12 LEU A 32 17.282 15.311 9.143 1.00 0.00 H +ATOM 265 CH13 LEU A 32 18.120 14.137 10.186 1.00 0.00 H +ATOM 266 CH21 LEU A 32 16.013 11.957 10.088 1.00 0.00 H +ATOM 267 CH22 LEU A 32 16.837 12.550 11.549 1.00 0.00 H +ATOM 268 CH23 LEU A 32 15.059 12.532 11.477 1.00 0.00 H +ATOM 269 N ILE A 33 13.154 16.645 11.601 1.00 35.22 N +ATOM 270 CA ILE A 33 11.743 16.729 11.235 1.00 34.76 C +ATOM 271 C ILE A 33 11.402 18.135 10.741 1.00 34.92 C +ATOM 272 O ILE A 33 10.706 18.290 9.749 1.00 33.04 O +ATOM 273 CB ILE A 33 10.856 16.240 12.430 1.00 35.08 C +ATOM 274 CG1 ILE A 33 10.843 14.689 12.492 1.00 34.97 C +ATOM 275 CG2 ILE A 33 9.418 16.784 12.356 1.00 35.22 C +ATOM 276 CD1 ILE A 33 10.452 14.125 13.891 1.00 36.65 C +ATOM 277 NH ILE A 33 13.354 16.562 12.588 1.00 0.00 H +ATOM 278 CH ILE A 33 11.580 16.042 10.404 1.00 0.00 H +ATOM 279 CH ILE A 33 11.306 16.608 13.352 1.00 0.00 H +ATOM 280 CH13 ILE A 33 11.824 14.307 12.210 1.00 0.00 H +ATOM 281 CH12 ILE A 33 10.154 14.303 11.741 1.00 0.00 H +ATOM 282 CH21 ILE A 33 8.845 16.415 13.207 1.00 0.00 H +ATOM 283 CH22 ILE A 33 9.440 17.874 12.378 1.00 0.00 H +ATOM 284 CH23 ILE A 33 8.949 16.449 11.431 1.00 0.00 H +ATOM 285 CH11 ILE A 33 10.464 13.035 13.860 1.00 0.00 H +ATOM 286 CH12 ILE A 33 11.166 14.475 14.637 1.00 0.00 H +ATOM 287 CH13 ILE A 33 9.452 14.470 14.156 1.00 0.00 H +ATOM 288 N ILE A 34 11.932 19.145 11.436 1.00 35.65 N +ATOM 289 CA ILE A 34 11.849 20.546 11.014 1.00 36.20 C +ATOM 290 C ILE A 34 12.585 20.849 9.702 1.00 36.31 C +ATOM 291 O ILE A 34 12.059 21.574 8.879 1.00 36.98 O +ATOM 292 CB ILE A 34 12.312 21.478 12.165 1.00 36.41 C +ATOM 293 CG1 ILE A 34 11.228 21.514 13.255 1.00 36.11 C +ATOM 294 CG2 ILE A 34 12.680 22.906 11.627 1.00 35.74 C +ATOM 295 CD1 ILE A 34 11.667 21.954 14.572 1.00 31.96 C +ATOM 296 NH ILE A 34 12.421 18.961 12.301 1.00 0.00 H +ATOM 297 CH ILE A 34 10.795 20.760 10.840 1.00 0.00 H +ATOM 298 CH ILE A 34 13.211 21.045 12.603 1.00 0.00 H +ATOM 299 CH13 ILE A 34 10.770 20.529 13.339 1.00 0.00 H +ATOM 300 CH12 ILE A 34 10.403 22.144 12.922 1.00 0.00 H +ATOM 301 CH21 ILE A 34 13.001 23.536 12.457 1.00 0.00 H +ATOM 302 CH22 ILE A 34 13.488 22.824 10.900 1.00 0.00 H +ATOM 303 CH23 ILE A 34 11.807 23.351 11.150 1.00 0.00 H +ATOM 304 CH11 ILE A 34 10.822 21.940 15.261 1.00 0.00 H +ATOM 305 CH12 ILE A 34 12.445 21.284 14.939 1.00 0.00 H +ATOM 306 CH13 ILE A 34 12.063 22.967 14.504 1.00 0.00 H +ATOM 307 N ASN A 35 13.757 20.254 9.489 1.00 36.38 N +ATOM 308 CA ASN A 35 14.630 20.625 8.383 1.00 36.92 C +ATOM 309 C ASN A 35 14.516 19.794 7.106 1.00 36.79 C +ATOM 310 O ASN A 35 14.734 20.338 6.057 1.00 36.39 O +ATOM 311 CB ASN A 35 16.133 20.616 8.767 1.00 37.44 C +ATOM 312 CG ASN A 35 16.505 21.635 9.819 1.00 38.55 C +ATOM 313 OD1 ASN A 35 15.956 22.734 9.894 1.00 38.57 O +ATOM 314 ND2 ASN A 35 17.494 21.267 10.632 1.00 40.04 N +ATOM 315 NH ASN A 35 14.069 19.517 10.105 1.00 0.00 H +ATOM 316 CH ASN A 35 14.380 21.651 8.114 1.00 0.00 H +ATOM 317 CH13 ASN A 35 16.735 20.782 7.874 1.00 0.00 H +ATOM 318 CH22 ASN A 35 16.412 19.621 9.113 1.00 0.00 H +ATOM 319 NH21 ASN A 35 17.805 21.890 11.364 1.00 0.00 H +ATOM 320 NH22 ASN A 35 17.933 20.365 10.517 1.00 0.00 H +ATOM 321 N THR A 36 14.276 18.480 7.196 1.00 37.00 N +ATOM 322 CA THR A 36 14.091 17.643 5.979 1.00 37.40 C +ATOM 323 C THR A 36 12.960 18.147 5.053 1.00 36.94 C +ATOM 324 O THR A 36 11.897 18.571 5.536 1.00 36.43 O +ATOM 325 CB THR A 36 13.859 16.195 6.360 1.00 36.96 C +ATOM 326 OG1 THR A 36 14.951 15.781 7.174 1.00 40.38 O +ATOM 327 CG2 THR A 36 13.954 15.228 5.144 1.00 37.37 C +ATOM 328 NH THR A 36 14.217 18.038 8.102 1.00 0.00 H +ATOM 329 CH THR A 36 15.020 17.685 5.411 1.00 0.00 H +ATOM 330 CH THR A 36 12.911 16.074 6.884 1.00 0.00 H +ATOM 331 OH1 THR A 36 14.830 14.864 7.431 1.00 0.00 H +ATOM 332 CH21 THR A 36 13.779 14.205 5.478 1.00 0.00 H +ATOM 333 CH22 THR A 36 13.203 15.501 4.403 1.00 0.00 H +ATOM 334 CH23 THR A 36 14.946 15.300 4.699 1.00 0.00 H +ATOM 335 N PHE A 37 13.204 18.119 3.739 1.00 35.96 N +ATOM 336 CA PHE A 37 12.125 18.382 2.795 1.00 35.20 C +ATOM 337 C PHE A 37 11.243 17.126 2.670 1.00 35.22 C +ATOM 338 O PHE A 37 11.721 16.005 2.325 1.00 35.78 O +ATOM 339 CB PHE A 37 12.632 18.825 1.426 1.00 35.57 C +ATOM 340 CG PHE A 37 11.519 19.104 0.439 1.00 34.95 C +ATOM 341 CD1 PHE A 37 10.914 20.361 0.399 1.00 35.81 C +ATOM 342 CD2 PHE A 37 11.056 18.099 -0.423 1.00 36.14 C +ATOM 343 CE1 PHE A 37 9.852 20.631 -0.490 1.00 35.16 C +ATOM 344 CE2 PHE A 37 9.993 18.350 -1.314 1.00 35.39 C +ATOM 345 CZ PHE A 37 9.400 19.629 -1.349 1.00 35.36 C +ATOM 346 NH PHE A 37 14.134 17.916 3.402 1.00 0.00 H +ATOM 347 CH PHE A 37 11.511 19.185 3.202 1.00 0.00 H +ATOM 348 CH13 PHE A 37 13.293 18.059 1.020 1.00 0.00 H +ATOM 349 CH22 PHE A 37 13.247 19.718 1.539 1.00 0.00 H +ATOM 350 CH1 PHE A 37 11.257 21.147 1.056 1.00 0.00 H +ATOM 351 CH2 PHE A 37 11.515 17.121 -0.408 1.00 0.00 H +ATOM 352 CH1 PHE A 37 9.394 21.609 -0.503 1.00 0.00 H +ATOM 353 CH2 PHE A 37 9.637 17.565 -1.965 1.00 0.00 H +ATOM 354 CH PHE A 37 8.596 19.833 -2.041 1.00 0.00 H +ATOM 355 N TYR A 38 9.962 17.300 2.983 1.00 33.53 N +ATOM 356 CA TYR A 38 9.043 16.165 3.038 1.00 32.71 C +ATOM 357 C TYR A 38 7.623 16.684 2.943 1.00 31.94 C +ATOM 358 O TYR A 38 7.104 17.252 3.895 1.00 31.51 O +ATOM 359 CB TYR A 38 9.239 15.357 4.319 1.00 32.62 C +ATOM 360 CG TYR A 38 8.324 14.136 4.433 1.00 34.51 C +ATOM 361 CD1 TYR A 38 8.575 12.993 3.679 1.00 32.98 C +ATOM 362 CD2 TYR A 38 7.201 14.144 5.273 1.00 35.05 C +ATOM 363 CE1 TYR A 38 7.780 11.920 3.763 1.00 34.91 C +ATOM 364 CE2 TYR A 38 6.377 13.038 5.354 1.00 34.94 C +ATOM 365 CZ TYR A 38 6.682 11.938 4.597 1.00 36.20 C +ATOM 366 OH TYR A 38 5.888 10.814 4.643 1.00 42.32 O +ATOM 367 NH TYR A 38 9.613 18.226 3.186 1.00 0.00 H +ATOM 368 CH TYR A 38 9.236 15.517 2.183 1.00 0.00 H +ATOM 369 CH13 TYR A 38 9.086 16.005 5.182 1.00 0.00 H +ATOM 370 CH22 TYR A 38 10.279 15.037 4.389 1.00 0.00 H +ATOM 371 CH1 TYR A 38 9.424 12.962 3.012 1.00 0.00 H +ATOM 372 CH2 TYR A 38 6.974 15.020 5.863 1.00 0.00 H +ATOM 373 CH1 TYR A 38 7.998 11.039 3.177 1.00 0.00 H +ATOM 374 CH2 TYR A 38 5.515 13.054 6.004 1.00 0.00 H +ATOM 375 OH TYR A 38 5.164 10.958 5.257 1.00 0.00 H +ATOM 376 N SER A 39 6.997 16.483 1.787 1.00 30.70 N +ATOM 377 CA SER A 39 5.676 17.051 1.542 1.00 30.12 C +ATOM 378 C SER A 39 4.487 16.400 2.284 1.00 29.08 C +ATOM 379 O SER A 39 3.482 17.089 2.595 1.00 27.85 O +ATOM 380 CB SER A 39 5.431 17.066 0.042 1.00 29.76 C +ATOM 381 OG SER A 39 6.441 17.882 -0.531 1.00 30.44 O +ATOM 382 NH SER A 39 7.436 15.931 1.064 1.00 0.00 H +ATOM 383 CH SER A 39 5.716 18.091 1.864 1.00 0.00 H +ATOM 384 CH12 SER A 39 4.453 17.503 -0.161 1.00 0.00 H +ATOM 385 CH23 SER A 39 5.518 16.053 -0.350 1.00 0.00 H +ATOM 386 OH SER A 39 6.322 17.918 -1.483 1.00 0.00 H +ATOM 387 N ASN A 40 4.586 15.093 2.532 1.00 27.64 N +ATOM 388 CA ASN A 40 3.462 14.327 3.114 1.00 28.95 C +ATOM 389 C ASN A 40 3.289 14.580 4.633 1.00 28.46 C +ATOM 390 O ASN A 40 3.277 13.666 5.437 1.00 28.79 O +ATOM 391 CB ASN A 40 3.609 12.853 2.733 1.00 28.48 C +ATOM 392 CG ASN A 40 2.511 11.965 3.271 1.00 30.36 C +ATOM 393 OD1 ASN A 40 2.800 10.859 3.752 1.00 36.50 O +ATOM 394 ND2 ASN A 40 1.275 12.369 3.117 1.00 30.16 N +ATOM 395 NH ASN A 40 5.444 14.603 2.322 1.00 0.00 H +ATOM 396 CH ASN A 40 2.554 14.687 2.631 1.00 0.00 H +ATOM 397 CH13 ASN A 40 4.574 12.485 3.080 1.00 0.00 H +ATOM 398 CH22 ASN A 40 3.648 12.762 1.647 1.00 0.00 H +ATOM 399 NH21 ASN A 40 0.512 11.804 3.463 1.00 0.00 H +ATOM 400 NH22 ASN A 40 1.084 13.245 2.653 1.00 0.00 H +ATOM 401 N LYS A 41 3.164 15.857 4.991 1.00 29.05 N +ATOM 402 CA LYS A 41 3.065 16.300 6.380 1.00 30.57 C +ATOM 403 C LYS A 41 1.758 15.844 7.091 1.00 30.49 C +ATOM 404 O LYS A 41 1.718 15.782 8.331 1.00 30.90 O +ATOM 405 CB LYS A 41 3.178 17.824 6.460 1.00 30.53 C +ATOM 406 CG LYS A 41 4.490 18.387 5.962 1.00 31.42 C +ATOM 407 CD LYS A 41 4.440 19.885 5.963 1.00 33.06 C +ATOM 408 CE LYS A 41 5.821 20.510 5.667 1.00 35.23 C +ATOM 409 NZ LYS A 41 6.693 20.731 6.867 1.00 35.61 N +ATOM 410 NH LYS A 41 3.133 16.579 4.285 1.00 0.00 H +ATOM 411 CH LYS A 41 3.907 15.875 6.926 1.00 0.00 H +ATOM 412 CH13 LYS A 41 3.015 18.144 7.489 1.00 0.00 H +ATOM 413 CH22 LYS A 41 2.357 18.276 5.904 1.00 0.00 H +ATOM 414 CH13 LYS A 41 4.677 18.031 4.949 1.00 0.00 H +ATOM 415 CH22 LYS A 41 5.299 18.050 6.610 1.00 0.00 H +ATOM 416 CH13 LYS A 41 4.084 20.235 6.932 1.00 0.00 H +ATOM 417 CH22 LYS A 41 3.721 20.224 5.217 1.00 0.00 H +ATOM 418 CH12 LYS A 41 5.684 21.455 5.142 1.00 0.00 H +ATOM 419 CH23 LYS A 41 6.351 19.888 4.946 1.00 0.00 H +ATOM 420 NH1 LYS A 41 7.569 21.140 6.576 1.00 0.00 H +ATOM 421 NH2 LYS A 41 6.228 21.354 7.511 1.00 0.00 H +ATOM 422 N GLU A 42 0.715 15.528 6.307 1.00 29.96 N +ATOM 423 CA GLU A 42 -0.612 15.223 6.858 1.00 30.55 C +ATOM 424 C GLU A 42 -0.658 14.045 7.848 1.00 30.33 C +ATOM 425 O GLU A 42 -1.556 13.976 8.715 1.00 30.62 O +ATOM 426 CB GLU A 42 -1.641 15.036 5.756 1.00 29.80 C +ATOM 427 CG GLU A 42 -1.533 13.687 5.111 1.00 32.83 C +ATOM 428 CD GLU A 42 -2.442 13.533 3.918 1.00 34.74 C +ATOM 429 OE1 GLU A 42 -2.797 14.532 3.287 1.00 34.48 O +ATOM 430 OE2 GLU A 42 -2.808 12.389 3.640 1.00 37.00 O +ATOM 431 NH GLU A 42 0.829 15.494 5.304 1.00 0.00 H +ATOM 432 CH GLU A 42 -0.921 16.106 7.418 1.00 0.00 H +ATOM 433 CH13 GLU A 42 -1.508 15.811 5.001 1.00 0.00 H +ATOM 434 CH22 GLU A 42 -2.642 15.161 6.169 1.00 0.00 H +ATOM 435 CH13 GLU A 42 -1.765 12.915 5.845 1.00 0.00 H +ATOM 436 CH22 GLU A 42 -0.501 13.513 4.805 1.00 0.00 H +ATOM 437 OH2 GLU A 42 -3.379 12.414 2.868 1.00 0.00 H +ATOM 438 N ILE A 43 0.300 13.130 7.728 1.00 29.77 N +ATOM 439 CA ILE A 43 0.392 11.995 8.652 1.00 29.90 C +ATOM 440 C ILE A 43 0.597 12.362 10.173 1.00 28.58 C +ATOM 441 O ILE A 43 0.564 11.499 11.034 1.00 28.94 O +ATOM 442 CB ILE A 43 1.449 10.918 8.140 1.00 29.89 C +ATOM 443 CG1 ILE A 43 2.904 11.412 8.250 1.00 31.99 C +ATOM 444 CG2 ILE A 43 1.186 10.524 6.690 1.00 31.24 C +ATOM 445 CD1 ILE A 43 3.571 11.296 9.628 1.00 29.20 C +ATOM 446 NH ILE A 43 0.984 13.209 6.989 1.00 0.00 H +ATOM 447 CH ILE A 43 -0.577 11.499 8.601 1.00 0.00 H +ATOM 448 CH ILE A 43 1.348 10.025 8.757 1.00 0.00 H +ATOM 449 CH13 ILE A 43 2.958 12.447 7.911 1.00 0.00 H +ATOM 450 CH12 ILE A 43 3.515 10.894 7.511 1.00 0.00 H +ATOM 451 CH21 ILE A 43 1.925 9.788 6.373 1.00 0.00 H +ATOM 452 CH22 ILE A 43 0.188 10.095 6.605 1.00 0.00 H +ATOM 453 CH23 ILE A 43 1.257 11.407 6.054 1.00 0.00 H +ATOM 454 CH11 ILE A 43 4.591 11.677 9.572 1.00 0.00 H +ATOM 455 CH12 ILE A 43 3.006 11.878 10.356 1.00 0.00 H +ATOM 456 CH13 ILE A 43 3.590 10.251 9.936 1.00 0.00 H +ATOM 457 N PHE A 44 0.833 13.630 10.492 1.00 28.47 N +ATOM 458 CA PHE A 44 1.009 14.062 11.877 1.00 27.44 C +ATOM 459 C PHE A 44 -0.301 13.763 12.655 1.00 27.52 C +ATOM 460 O PHE A 44 -0.278 13.532 13.850 1.00 26.52 O +ATOM 461 CB PHE A 44 1.366 15.572 11.951 1.00 27.05 C +ATOM 462 CG PHE A 44 0.136 16.493 11.879 1.00 27.88 C +ATOM 463 CD1 PHE A 44 -0.310 16.990 10.641 1.00 26.56 C +ATOM 464 CD2 PHE A 44 -0.626 16.783 13.017 1.00 24.00 C +ATOM 465 CE1 PHE A 44 -1.488 17.774 10.535 1.00 23.23 C +ATOM 466 CE2 PHE A 44 -1.791 17.596 12.895 1.00 25.45 C +ATOM 467 CZ PHE A 44 -2.201 18.082 11.644 1.00 24.09 C +ATOM 468 NH PHE A 44 0.896 14.330 9.767 1.00 0.00 H +ATOM 469 CH PHE A 44 1.821 13.487 12.323 1.00 0.00 H +ATOM 470 CH13 PHE A 44 2.053 15.822 11.142 1.00 0.00 H +ATOM 471 CH22 PHE A 44 1.913 15.770 12.873 1.00 0.00 H +ATOM 472 CH1 PHE A 44 0.248 16.777 9.741 1.00 0.00 H +ATOM 473 CH2 PHE A 44 -0.330 16.392 13.979 1.00 0.00 H +ATOM 474 CH1 PHE A 44 -1.817 18.126 9.569 1.00 0.00 H +ATOM 475 CH2 PHE A 44 -2.370 17.845 13.772 1.00 0.00 H +ATOM 476 CH PHE A 44 -3.083 18.700 11.565 1.00 0.00 H +ATOM 477 N LEU A 45 -1.446 13.807 11.974 1.00 27.47 N +ATOM 478 CA LEU A 45 -2.721 13.738 12.696 1.00 27.88 C +ATOM 479 C LEU A 45 -3.029 12.297 13.127 1.00 28.50 C +ATOM 480 O LEU A 45 -3.389 12.065 14.288 1.00 29.36 O +ATOM 481 CB LEU A 45 -3.864 14.393 11.901 1.00 27.67 C +ATOM 482 CG LEU A 45 -5.200 14.499 12.659 1.00 27.63 C +ATOM 483 CD1 LEU A 45 -5.095 15.445 13.762 1.00 24.75 C +ATOM 484 CD2 LEU A 45 -6.339 14.886 11.728 1.00 27.64 C +ATOM 485 NH LEU A 45 -1.432 13.887 10.967 1.00 0.00 H +ATOM 486 CH LEU A 45 -2.598 14.321 13.609 1.00 0.00 H +ATOM 487 CH13 LEU A 45 -4.019 13.843 10.972 1.00 0.00 H +ATOM 488 CH22 LEU A 45 -3.554 15.386 11.575 1.00 0.00 H +ATOM 489 CH LEU A 45 -5.427 13.519 13.078 1.00 0.00 H +ATOM 490 CH11 LEU A 45 -6.050 15.504 14.283 1.00 0.00 H +ATOM 491 CH12 LEU A 45 -4.323 15.111 14.456 1.00 0.00 H +ATOM 492 CH13 LEU A 45 -4.833 16.429 13.374 1.00 0.00 H +ATOM 493 CH21 LEU A 45 -7.267 14.952 12.296 1.00 0.00 H +ATOM 494 CH22 LEU A 45 -6.124 15.852 11.272 1.00 0.00 H +ATOM 495 CH23 LEU A 45 -6.444 14.132 10.948 1.00 0.00 H +ATOM 496 N ARG A 46 -2.823 11.315 12.251 1.00 28.56 N +ATOM 497 CA ARG A 46 -2.985 9.939 12.694 1.00 29.64 C +ATOM 498 C ARG A 46 -2.009 9.537 13.797 1.00 29.59 C +ATOM 499 O ARG A 46 -2.341 8.640 14.586 1.00 30.11 O +ATOM 500 CB ARG A 46 -2.901 8.927 11.557 1.00 30.49 C +ATOM 501 CG ARG A 46 -1.563 8.834 10.948 1.00 33.34 C +ATOM 502 CD ARG A 46 -1.055 7.401 10.651 1.00 36.23 C +ATOM 503 NE ARG A 46 0.290 7.541 10.087 1.00 37.88 N +ATOM 504 CZ ARG A 46 0.655 7.138 8.868 1.00 40.27 C +ATOM 505 NH1 ARG A 46 -0.217 6.541 8.063 1.00 38.09 N +ATOM 506 NH2 ARG A 46 1.902 7.340 8.454 1.00 39.50 N +ATOM 507 NH ARG A 46 -2.560 11.533 11.301 1.00 0.00 H +ATOM 508 CH ARG A 46 -3.987 9.859 13.115 1.00 0.00 H +ATOM 509 CH13 ARG A 46 -3.631 9.184 10.789 1.00 0.00 H +ATOM 510 CH22 ARG A 46 -3.200 7.945 11.924 1.00 0.00 H +ATOM 511 CH13 ARG A 46 -0.842 9.347 11.584 1.00 0.00 H +ATOM 512 CH22 ARG A 46 -1.544 9.420 10.029 1.00 0.00 H +ATOM 513 CH12 ARG A 46 -1.709 6.930 9.917 1.00 0.00 H +ATOM 514 CH23 ARG A 46 -1.001 6.836 11.581 1.00 0.00 H +ATOM 515 NH ARG A 46 0.965 7.981 10.697 1.00 0.00 H +ATOM 516 NH11 ARG A 46 0.070 6.240 7.142 1.00 0.00 H +ATOM 517 NH12 ARG A 46 -1.167 6.388 8.371 1.00 0.00 H +ATOM 518 NH2 ARG A 46 2.184 7.037 7.533 1.00 0.00 H +ATOM 519 N GLU A 47 -0.852 10.203 13.897 1.00 28.19 N +ATOM 520 CA GLU A 47 0.129 9.848 14.923 1.00 27.31 C +ATOM 521 C GLU A 47 -0.405 10.290 16.287 1.00 28.07 C +ATOM 522 O GLU A 47 -0.351 9.546 17.266 1.00 26.68 O +ATOM 523 CB GLU A 47 1.507 10.509 14.663 1.00 28.44 C +ATOM 524 CG GLU A 47 2.327 10.017 13.438 1.00 29.25 C +ATOM 525 CD GLU A 47 2.387 8.486 13.301 1.00 32.52 C +ATOM 526 OE1 GLU A 47 2.544 7.847 14.341 1.00 29.14 O +ATOM 527 OE2 GLU A 47 2.264 7.922 12.168 1.00 33.92 O +ATOM 528 NH GLU A 47 -0.648 10.960 13.260 1.00 0.00 H +ATOM 529 CH GLU A 47 0.255 8.765 14.929 1.00 0.00 H +ATOM 530 CH13 GLU A 47 2.119 10.424 15.561 1.00 0.00 H +ATOM 531 CH22 GLU A 47 1.378 11.589 14.596 1.00 0.00 H +ATOM 532 CH13 GLU A 47 3.340 10.414 13.498 1.00 0.00 H +ATOM 533 CH22 GLU A 47 1.908 10.445 12.527 1.00 0.00 H +ATOM 534 OH2 GLU A 47 2.327 6.970 12.275 1.00 0.00 H +ATOM 535 N LEU A 48 -0.922 11.526 16.332 1.00 28.44 N +ATOM 536 CA LEU A 48 -1.556 12.088 17.547 1.00 27.91 C +ATOM 537 C LEU A 48 -2.821 11.369 18.009 1.00 27.19 C +ATOM 538 O LEU A 48 -2.902 10.967 19.157 1.00 28.34 O +ATOM 539 CB LEU A 48 -1.777 13.599 17.385 1.00 27.71 C +ATOM 540 CG LEU A 48 -0.510 14.392 17.026 1.00 28.19 C +ATOM 541 CD1 LEU A 48 -0.898 15.859 16.885 1.00 27.71 C +ATOM 542 CD2 LEU A 48 0.650 14.227 18.009 1.00 25.34 C +ATOM 543 NH LEU A 48 -0.889 12.117 15.514 1.00 0.00 H +ATOM 544 CH LEU A 48 -0.829 11.971 18.351 1.00 0.00 H +ATOM 545 CH13 LEU A 48 -2.207 14.001 18.302 1.00 0.00 H +ATOM 546 CH22 LEU A 48 -2.539 13.773 16.625 1.00 0.00 H +ATOM 547 CH LEU A 48 -0.168 14.045 16.051 1.00 0.00 H +ATOM 548 CH11 LEU A 48 -0.016 16.446 16.630 1.00 0.00 H +ATOM 549 CH12 LEU A 48 -1.644 15.964 16.097 1.00 0.00 H +ATOM 550 CH13 LEU A 48 -1.313 16.218 17.827 1.00 0.00 H +ATOM 551 CH21 LEU A 48 1.499 14.823 17.673 1.00 0.00 H +ATOM 552 CH22 LEU A 48 0.339 14.563 18.998 1.00 0.00 H +ATOM 553 CH23 LEU A 48 0.940 13.177 18.057 1.00 0.00 H +ATOM 554 N ILE A 49 -3.775 11.165 17.110 1.00 27.97 N +ATOM 555 CA ILE A 49 -4.971 10.325 17.339 1.00 28.00 C +ATOM 556 C ILE A 49 -4.709 8.864 17.828 1.00 29.52 C +ATOM 557 O ILE A 49 -5.429 8.315 18.700 1.00 29.96 O +ATOM 558 CB ILE A 49 -5.811 10.303 16.021 1.00 28.17 C +ATOM 559 CG1 ILE A 49 -6.432 11.676 15.749 1.00 26.51 C +ATOM 560 CG2 ILE A 49 -6.862 9.155 16.034 1.00 28.44 C +ATOM 561 CD1 ILE A 49 -7.205 11.803 14.440 1.00 25.95 C +ATOM 562 NH ILE A 49 -3.711 11.597 16.199 1.00 0.00 H +ATOM 563 CH ILE A 49 -5.574 10.819 18.101 1.00 0.00 H +ATOM 564 CH ILE A 49 -5.120 10.096 15.204 1.00 0.00 H +ATOM 565 CH13 ILE A 49 -5.652 12.437 15.782 1.00 0.00 H +ATOM 566 CH12 ILE A 49 -7.084 11.947 16.580 1.00 0.00 H +ATOM 567 CH21 ILE A 49 -7.428 9.169 15.103 1.00 0.00 H +ATOM 568 CH22 ILE A 49 -6.353 8.197 16.134 1.00 0.00 H +ATOM 569 CH23 ILE A 49 -7.542 9.294 16.874 1.00 0.00 H +ATOM 570 CH11 ILE A 49 -7.602 12.814 14.348 1.00 0.00 H +ATOM 571 CH12 ILE A 49 -6.538 11.598 13.602 1.00 0.00 H +ATOM 572 CH13 ILE A 49 -8.028 11.088 14.433 1.00 0.00 H +ATOM 573 N SER A 50 -3.707 8.236 17.252 1.00 29.25 N +ATOM 574 CA SER A 50 -3.272 6.930 17.657 1.00 30.63 C +ATOM 575 C SER A 50 -2.625 6.951 19.070 1.00 30.93 C +ATOM 576 O SER A 50 -2.867 6.028 19.873 1.00 30.12 O +ATOM 577 CB SER A 50 -2.318 6.388 16.587 1.00 30.79 C +ATOM 578 OG SER A 50 -1.198 5.792 17.193 1.00 36.65 O +ATOM 579 NH SER A 50 -3.208 8.673 16.490 1.00 0.00 H +ATOM 580 CH SER A 50 -4.145 6.278 17.694 1.00 0.00 H +ATOM 581 CH12 SER A 50 -1.991 7.205 15.944 1.00 0.00 H +ATOM 582 CH23 SER A 50 -2.838 5.648 15.978 1.00 0.00 H +ATOM 583 OH SER A 50 -0.607 5.456 16.515 1.00 0.00 H +ATOM 584 N ASN A 51 -1.826 7.992 19.374 1.00 30.49 N +ATOM 585 CA ASN A 51 -1.395 8.242 20.762 1.00 29.99 C +ATOM 586 C ASN A 51 -2.566 8.364 21.757 1.00 29.44 C +ATOM 587 O ASN A 51 -2.550 7.762 22.810 1.00 29.27 O +ATOM 588 CB ASN A 51 -0.500 9.491 20.841 1.00 29.99 C +ATOM 589 CG ASN A 51 0.891 9.265 20.218 1.00 31.74 C +ATOM 590 OD1 ASN A 51 1.250 8.116 19.865 1.00 31.05 O +ATOM 591 ND2 ASN A 51 1.685 10.358 20.090 1.00 28.85 N +ATOM 592 NH ASN A 51 -1.512 8.617 18.646 1.00 0.00 H +ATOM 593 CH ASN A 51 -0.791 7.389 21.073 1.00 0.00 H +ATOM 594 CH13 ASN A 51 -0.386 9.790 21.883 1.00 0.00 H +ATOM 595 CH22 ASN A 51 -0.992 10.322 20.336 1.00 0.00 H +ATOM 596 NH21 ASN A 51 2.607 10.268 19.688 1.00 0.00 H +ATOM 597 NH22 ASN A 51 1.354 11.262 20.397 1.00 0.00 H +ATOM 598 N SER A 52 -3.580 9.144 21.406 1.00 28.82 N +ATOM 599 CA SER A 52 -4.797 9.279 22.154 1.00 29.08 C +ATOM 600 C SER A 52 -5.543 7.940 22.354 1.00 30.15 C +ATOM 601 O SER A 52 -5.945 7.619 23.468 1.00 31.47 O +ATOM 602 CB SER A 52 -5.684 10.259 21.403 1.00 27.89 C +ATOM 603 OG SER A 52 -5.207 11.547 21.613 1.00 28.86 O +ATOM 604 NH SER A 52 -3.525 9.694 20.561 1.00 0.00 H +ATOM 605 CH SER A 52 -4.562 9.698 23.132 1.00 0.00 H +ATOM 606 CH12 SER A 52 -6.705 10.185 21.777 1.00 0.00 H +ATOM 607 CH23 SER A 52 -5.656 10.031 20.338 1.00 0.00 H +ATOM 608 OH SER A 52 -5.761 12.174 21.143 1.00 0.00 H +ATOM 609 N SER A 53 -5.749 7.202 21.266 1.00 30.80 N +ATOM 610 CA SER A 53 -6.338 5.877 21.268 1.00 31.80 C +ATOM 611 C SER A 53 -5.567 4.922 22.175 1.00 32.04 C +ATOM 612 O SER A 53 -6.164 4.202 22.948 1.00 33.30 O +ATOM 613 CB SER A 53 -6.444 5.328 19.826 1.00 32.27 C +ATOM 614 OG SER A 53 -6.985 3.994 19.781 1.00 33.19 O +ATOM 615 NH SER A 53 -5.489 7.558 20.357 1.00 0.00 H +ATOM 616 CH SER A 53 -7.350 5.965 21.664 1.00 0.00 H +ATOM 617 CH12 SER A 53 -5.458 5.335 19.362 1.00 0.00 H +ATOM 618 CH23 SER A 53 -7.069 5.993 19.230 1.00 0.00 H +ATOM 619 OH SER A 53 -7.031 3.698 18.869 1.00 0.00 H +ATOM 620 N ASP A 54 -4.242 4.886 22.090 1.00 32.23 N +ATOM 621 CA ASP A 54 -3.447 4.116 23.052 1.00 31.96 C +ATOM 622 C ASP A 54 -3.713 4.503 24.540 1.00 32.03 C +ATOM 623 O ASP A 54 -3.917 3.642 25.404 1.00 32.37 O +ATOM 624 CB ASP A 54 -1.972 4.306 22.744 1.00 31.89 C +ATOM 625 CG ASP A 54 -1.566 3.687 21.438 1.00 30.10 C +ATOM 626 OD1 ASP A 54 -2.328 2.897 20.875 1.00 31.06 O +ATOM 627 OD2 ASP A 54 -0.471 3.918 20.908 1.00 33.35 O +ATOM 628 NH ASP A 54 -3.769 5.393 21.356 1.00 0.00 H +ATOM 629 CH ASP A 54 -3.688 3.061 22.926 1.00 0.00 H +ATOM 630 CH13 ASP A 54 -1.376 3.877 23.549 1.00 0.00 H +ATOM 631 CH22 ASP A 54 -1.740 5.371 22.728 1.00 0.00 H +ATOM 632 OH2 ASP A 54 -0.404 3.429 20.084 1.00 0.00 H +ATOM 633 N ALA A 55 -3.727 5.804 24.805 1.00 30.87 N +ATOM 634 CA ALA A 55 -4.021 6.378 26.112 1.00 31.35 C +ATOM 635 C ALA A 55 -5.445 6.110 26.693 1.00 31.26 C +ATOM 636 O ALA A 55 -5.638 6.045 27.929 1.00 30.81 O +ATOM 637 CB ALA A 55 -3.732 7.859 26.069 1.00 30.00 C +ATOM 638 NH ALA A 55 -3.524 6.471 24.074 1.00 0.00 H +ATOM 639 CH ALA A 55 -3.310 5.941 26.813 1.00 0.00 H +ATOM 640 CH1 ALA A 55 -3.948 8.300 27.042 1.00 0.00 H +ATOM 641 CH2 ALA A 55 -2.682 8.018 25.824 1.00 0.00 H +ATOM 642 CH3 ALA A 55 -4.357 8.330 25.310 1.00 0.00 H +ATOM 643 N LEU A 56 -6.416 5.961 25.803 1.00 31.33 N +ATOM 644 CA LEU A 56 -7.785 5.658 26.178 1.00 31.42 C +ATOM 645 C LEU A 56 -7.917 4.150 26.427 1.00 32.41 C +ATOM 646 O LEU A 56 -8.601 3.745 27.357 1.00 32.37 O +ATOM 647 CB LEU A 56 -8.710 6.096 25.052 1.00 31.64 C +ATOM 648 CG LEU A 56 -8.911 7.598 24.938 1.00 28.09 C +ATOM 649 CD1 LEU A 56 -9.420 7.876 23.563 1.00 25.84 C +ATOM 650 CD2 LEU A 56 -9.911 8.022 25.990 1.00 26.94 C +ATOM 651 NH LEU A 56 -6.217 6.058 24.818 1.00 0.00 H +ATOM 652 CH LEU A 56 -8.040 6.200 27.089 1.00 0.00 H +ATOM 653 CH13 LEU A 56 -9.679 5.611 25.171 1.00 0.00 H +ATOM 654 CH22 LEU A 56 -8.333 5.710 24.105 1.00 0.00 H +ATOM 655 CH LEU A 56 -7.964 8.113 25.096 1.00 0.00 H +ATOM 656 CH11 LEU A 56 -9.577 8.948 23.443 1.00 0.00 H +ATOM 657 CH12 LEU A 56 -8.692 7.531 22.829 1.00 0.00 H +ATOM 658 CH13 LEU A 56 -10.364 7.352 23.411 1.00 0.00 H +ATOM 659 CH21 LEU A 56 -10.071 9.098 25.927 1.00 0.00 H +ATOM 660 CH22 LEU A 56 -10.856 7.504 25.824 1.00 0.00 H +ATOM 661 CH23 LEU A 56 -9.528 7.770 26.979 1.00 0.00 H +ATOM 662 N ASP A 57 -7.222 3.331 25.618 1.00 32.25 N +ATOM 663 CA ASP A 57 -7.119 1.872 25.872 1.00 32.38 C +ATOM 664 C ASP A 57 -6.546 1.602 27.285 1.00 33.47 C +ATOM 665 O ASP A 57 -6.987 0.664 27.989 1.00 32.03 O +ATOM 666 CB ASP A 57 -6.171 1.173 24.892 1.00 30.24 C +ATOM 667 CG ASP A 57 -6.735 1.041 23.489 1.00 32.48 C +ATOM 668 OD1 ASP A 57 -7.947 1.312 23.221 1.00 29.17 O +ATOM 669 OD2 ASP A 57 -5.970 0.689 22.578 1.00 29.91 O +ATOM 670 NH ASP A 57 -6.749 3.704 24.807 1.00 0.00 H +ATOM 671 CH ASP A 57 -8.109 1.424 25.795 1.00 0.00 H +ATOM 672 CH13 ASP A 57 -5.920 0.184 25.275 1.00 0.00 H +ATOM 673 CH22 ASP A 57 -5.227 1.716 24.853 1.00 0.00 H +ATOM 674 OH2 ASP A 57 -6.455 0.647 21.751 1.00 0.00 H +ATOM 675 N LYS A 58 -5.513 2.377 27.645 1.00 33.71 N +ATOM 676 CA LYS A 58 -4.815 2.171 28.915 1.00 34.58 C +ATOM 677 C LYS A 58 -5.720 2.429 30.103 1.00 34.23 C +ATOM 678 O LYS A 58 -5.817 1.615 31.005 1.00 35.90 O +ATOM 679 CB LYS A 58 -3.560 3.044 28.997 1.00 34.28 C +ATOM 680 CG LYS A 58 -2.589 2.486 30.007 1.00 38.51 C +ATOM 681 CD LYS A 58 -1.189 3.106 29.938 1.00 42.90 C +ATOM 682 CE LYS A 58 -0.368 2.602 31.139 1.00 45.91 C +ATOM 683 NZ LYS A 58 1.037 3.136 31.258 1.00 49.59 N +ATOM 684 NH LYS A 58 -5.203 3.120 27.035 1.00 0.00 H +ATOM 685 CH LYS A 58 -4.499 1.129 28.957 1.00 0.00 H +ATOM 686 CH13 LYS A 58 -3.841 4.057 29.285 1.00 0.00 H +ATOM 687 CH22 LYS A 58 -3.082 3.085 28.018 1.00 0.00 H +ATOM 688 CH13 LYS A 58 -2.513 1.406 29.877 1.00 0.00 H +ATOM 689 CH22 LYS A 58 -2.994 2.620 31.010 1.00 0.00 H +ATOM 690 CH13 LYS A 58 -1.270 4.192 29.984 1.00 0.00 H +ATOM 691 CH22 LYS A 58 -0.702 2.801 29.012 1.00 0.00 H +ATOM 692 CH12 LYS A 58 -0.338 1.513 31.122 1.00 0.00 H +ATOM 693 CH23 LYS A 58 -0.912 2.813 32.060 1.00 0.00 H +ATOM 694 NH1 LYS A 58 1.479 2.741 32.076 1.00 0.00 H +ATOM 695 NH2 LYS A 58 1.565 2.883 30.435 1.00 0.00 H +ATOM 696 N ILE A 59 -6.376 3.574 30.112 1.00 34.44 N +ATOM 697 CA ILE A 59 -7.287 3.883 31.190 1.00 34.74 C +ATOM 698 C ILE A 59 -8.453 2.877 31.275 1.00 35.17 C +ATOM 699 O ILE A 59 -8.777 2.385 32.386 1.00 34.54 O +ATOM 700 CB ILE A 59 -7.722 5.421 31.197 1.00 35.05 C +ATOM 701 CG1 ILE A 59 -8.337 5.815 32.553 1.00 36.22 C +ATOM 702 CG2 ILE A 59 -8.685 5.786 30.068 1.00 30.98 C +ATOM 703 CD1 ILE A 59 -7.574 5.357 33.801 1.00 37.22 C +ATOM 704 NH ILE A 59 -6.242 4.239 29.363 1.00 0.00 H +ATOM 705 CH ILE A 59 -6.713 3.740 32.105 1.00 0.00 H +ATOM 706 CH ILE A 59 -6.819 6.017 31.062 1.00 0.00 H +ATOM 707 CH13 ILE A 59 -9.362 5.447 32.603 1.00 0.00 H +ATOM 708 CH12 ILE A 59 -8.467 6.897 32.588 1.00 0.00 H +ATOM 709 CH21 ILE A 59 -8.938 6.844 30.134 1.00 0.00 H +ATOM 710 CH22 ILE A 59 -8.212 5.585 29.107 1.00 0.00 H +ATOM 711 CH23 ILE A 59 -9.593 5.190 30.157 1.00 0.00 H +ATOM 712 CH11 ILE A 59 -8.102 5.692 34.694 1.00 0.00 H +ATOM 713 CH12 ILE A 59 -7.506 4.269 33.807 1.00 0.00 H +ATOM 714 CH13 ILE A 59 -6.571 5.783 33.791 1.00 0.00 H +ATOM 715 N ARG A 60 -9.032 2.527 30.124 1.00 35.31 N +ATOM 716 CA ARG A 60 -10.097 1.529 30.087 1.00 36.30 C +ATOM 717 C ARG A 60 -9.602 0.196 30.711 1.00 36.98 C +ATOM 718 O ARG A 60 -10.274 -0.413 31.567 1.00 37.15 O +ATOM 719 CB ARG A 60 -10.552 1.315 28.658 1.00 36.17 C +ATOM 720 CG ARG A 60 -11.722 0.353 28.529 1.00 38.66 C +ATOM 721 CD ARG A 60 -12.198 0.189 27.099 1.00 44.64 C +ATOM 722 NE ARG A 60 -11.154 -0.386 26.240 1.00 50.00 N +ATOM 723 CZ ARG A 60 -11.172 -0.384 24.901 1.00 51.74 C +ATOM 724 NH1 ARG A 60 -12.199 0.177 24.252 1.00 52.19 N +ATOM 725 NH2 ARG A 60 -10.159 -0.950 24.218 1.00 49.51 N +ATOM 726 NH ARG A 60 -8.735 2.955 29.259 1.00 0.00 H +ATOM 727 CH ARG A 60 -10.941 1.896 30.671 1.00 0.00 H +ATOM 728 CH13 ARG A 60 -9.715 0.949 28.063 1.00 0.00 H +ATOM 729 CH22 ARG A 60 -10.822 2.274 28.217 1.00 0.00 H +ATOM 730 CH13 ARG A 60 -12.548 0.703 29.148 1.00 0.00 H +ATOM 731 CH22 ARG A 60 -11.437 -0.620 28.929 1.00 0.00 H +ATOM 732 CH12 ARG A 60 -12.499 1.159 26.704 1.00 0.00 H +ATOM 733 CH23 ARG A 60 -13.078 -0.455 27.081 1.00 0.00 H +ATOM 734 NH ARG A 60 -10.380 -0.806 26.734 1.00 0.00 H +ATOM 735 NH11 ARG A 60 -12.217 0.181 23.242 1.00 0.00 H +ATOM 736 NH12 ARG A 60 -12.956 0.597 24.772 1.00 0.00 H +ATOM 737 NH2 ARG A 60 -10.169 -0.950 23.208 1.00 0.00 H +ATOM 738 N TYR A 61 -8.427 -0.260 30.308 1.00 36.50 N +ATOM 739 CA TYR A 61 -7.885 -1.484 30.877 1.00 36.98 C +ATOM 740 C TYR A 61 -7.650 -1.406 32.400 1.00 37.85 C +ATOM 741 O TYR A 61 -8.094 -2.280 33.156 1.00 37.85 O +ATOM 742 CB TYR A 61 -6.598 -1.853 30.156 1.00 37.23 C +ATOM 743 CG TYR A 61 -5.886 -3.029 30.778 1.00 37.53 C +ATOM 744 CD1 TYR A 61 -6.355 -4.321 30.572 1.00 34.85 C +ATOM 745 CD2 TYR A 61 -4.747 -2.840 31.599 1.00 38.49 C +ATOM 746 CE1 TYR A 61 -5.713 -5.403 31.117 1.00 35.22 C +ATOM 747 CE2 TYR A 61 -4.087 -3.936 32.177 1.00 36.10 C +ATOM 748 CZ TYR A 61 -4.585 -5.218 31.927 1.00 36.05 C +ATOM 749 OH TYR A 61 -3.959 -6.352 32.452 1.00 38.54 O +ATOM 750 NH TYR A 61 -7.905 0.242 29.604 1.00 0.00 H +ATOM 751 CH TYR A 61 -8.606 -2.281 30.694 1.00 0.00 H +ATOM 752 CH13 TYR A 61 -5.931 -0.991 30.143 1.00 0.00 H +ATOM 753 CH22 TYR A 61 -6.819 -2.075 29.112 1.00 0.00 H +ATOM 754 CH1 TYR A 61 -7.239 -4.486 29.974 1.00 0.00 H +ATOM 755 CH2 TYR A 61 -4.376 -1.843 31.787 1.00 0.00 H +ATOM 756 CH1 TYR A 61 -6.077 -6.401 30.922 1.00 0.00 H +ATOM 757 CH2 TYR A 61 -3.217 -3.777 32.797 1.00 0.00 H +ATOM 758 OH TYR A 61 -3.206 -6.085 32.984 1.00 0.00 H +ATOM 759 N GLU A 62 -6.968 -0.354 32.843 1.00 37.96 N +ATOM 760 CA GLU A 62 -6.749 -0.131 34.262 1.00 39.50 C +ATOM 761 C GLU A 62 -8.031 -0.038 35.116 1.00 40.25 C +ATOM 762 O GLU A 62 -8.022 -0.390 36.300 1.00 40.10 O +ATOM 763 CB GLU A 62 -5.922 1.131 34.457 1.00 38.99 C +ATOM 764 CG GLU A 62 -4.425 0.900 34.521 1.00 41.81 C +ATOM 765 CD GLU A 62 -3.635 2.173 34.808 1.00 45.50 C +ATOM 766 OE1 GLU A 62 -4.122 3.018 35.589 1.00 47.05 O +ATOM 767 OE2 GLU A 62 -2.510 2.345 34.248 1.00 48.96 O +ATOM 768 NH GLU A 62 -6.588 0.314 32.188 1.00 0.00 H +ATOM 769 CH GLU A 62 -6.163 -0.969 34.639 1.00 0.00 H +ATOM 770 CH13 GLU A 62 -6.248 1.639 35.364 1.00 0.00 H +ATOM 771 CH22 GLU A 62 -6.145 1.836 33.656 1.00 0.00 H +ATOM 772 CH13 GLU A 62 -4.085 0.467 33.580 1.00 0.00 H +ATOM 773 CH22 GLU A 62 -4.206 0.157 35.288 1.00 0.00 H +ATOM 774 OH2 GLU A 62 -2.139 3.186 34.526 1.00 0.00 H +ATOM 775 N SER A 63 -9.132 0.416 34.522 1.00 41.25 N +ATOM 776 CA SER A 63 -10.392 0.562 35.280 1.00 42.25 C +ATOM 777 C SER A 63 -11.178 -0.722 35.511 1.00 42.82 C +ATOM 778 O SER A 63 -12.075 -0.743 36.363 1.00 43.26 O +ATOM 779 CB SER A 63 -11.310 1.578 34.645 1.00 42.25 C +ATOM 780 OG SER A 63 -11.722 1.114 33.357 1.00 38.45 O +ATOM 781 NH SER A 63 -9.112 0.665 33.543 1.00 0.00 H +ATOM 782 CH SER A 63 -10.125 0.949 36.263 1.00 0.00 H +ATOM 783 CH12 SER A 63 -10.783 2.526 34.538 1.00 0.00 H +ATOM 784 CH23 SER A 63 -12.187 1.720 35.277 1.00 0.00 H +ATOM 785 OH SER A 63 -12.306 1.761 32.955 1.00 0.00 H +ATOM 786 N LEU A 64 -10.849 -1.775 34.756 1.00 43.43 N +ATOM 787 CA LEU A 64 -11.424 -3.108 34.964 1.00 43.80 C +ATOM 788 C LEU A 64 -11.062 -3.661 36.325 1.00 44.35 C +ATOM 789 O LEU A 64 -11.905 -4.241 36.996 1.00 45.22 O +ATOM 790 CB LEU A 64 -10.945 -4.074 33.896 1.00 43.72 C +ATOM 791 CG LEU A 64 -11.345 -3.651 32.510 1.00 43.68 C +ATOM 792 CD1 LEU A 64 -10.838 -4.689 31.548 1.00 43.46 C +ATOM 793 CD2 LEU A 64 -12.867 -3.536 32.508 1.00 45.83 C +ATOM 794 NH LEU A 64 -10.180 -1.670 34.007 1.00 0.00 H +ATOM 795 CH LEU A 64 -12.509 -3.031 34.899 1.00 0.00 H +ATOM 796 CH13 LEU A 64 -11.344 -5.067 34.101 1.00 0.00 H +ATOM 797 CH22 LEU A 64 -9.860 -4.163 33.949 1.00 0.00 H +ATOM 798 CH LEU A 64 -10.901 -2.683 32.277 1.00 0.00 H +ATOM 799 CH11 LEU A 64 -11.114 -4.409 30.531 1.00 0.00 H +ATOM 800 CH12 LEU A 64 -9.753 -4.756 31.624 1.00 0.00 H +ATOM 801 CH13 LEU A 64 -11.279 -5.656 31.790 1.00 0.00 H +ATOM 802 CH21 LEU A 64 -13.207 -3.230 31.519 1.00 0.00 H +ATOM 803 CH22 LEU A 64 -13.305 -4.502 32.760 1.00 0.00 H +ATOM 804 CH23 LEU A 64 -13.177 -2.794 33.244 1.00 0.00 H +ATOM 805 N THR A 65 -9.817 -3.469 36.739 1.00 44.84 N +ATOM 806 CA THR A 65 -9.399 -3.894 38.063 1.00 45.39 C +ATOM 807 C THR A 65 -9.380 -2.751 39.059 1.00 45.62 C +ATOM 808 O THR A 65 -8.930 -2.922 40.180 1.00 46.50 O +ATOM 809 CB THR A 65 -8.017 -4.538 38.018 1.00 45.83 C +ATOM 810 OG1 THR A 65 -7.125 -3.663 37.318 1.00 45.97 O +ATOM 811 CG2 THR A 65 -8.022 -5.846 37.201 1.00 45.46 C +ATOM 812 NH THR A 65 -9.146 -3.022 36.131 1.00 0.00 H +ATOM 813 CH THR A 65 -10.109 -4.641 38.418 1.00 0.00 H +ATOM 814 CH THR A 65 -7.652 -4.723 39.028 1.00 0.00 H +ATOM 815 OH1 THR A 65 -6.251 -4.058 37.283 1.00 0.00 H +ATOM 816 CH21 THR A 65 -7.019 -6.274 37.193 1.00 0.00 H +ATOM 817 CH22 THR A 65 -8.715 -6.555 37.653 1.00 0.00 H +ATOM 818 CH23 THR A 65 -8.335 -5.635 36.178 1.00 0.00 H +ATOM 819 N ASP A 66 -9.846 -1.574 38.667 1.00 45.97 N +ATOM 820 CA ASP A 66 -9.965 -0.449 39.614 1.00 45.63 C +ATOM 821 C ASP A 66 -10.981 0.576 39.125 1.00 45.33 C +ATOM 822 O ASP A 66 -10.610 1.625 38.607 1.00 44.22 O +ATOM 823 CB ASP A 66 -8.612 0.226 39.876 1.00 45.52 C +ATOM 824 CG ASP A 66 -8.668 1.184 41.037 1.00 47.02 C +ATOM 825 OD1 ASP A 66 -9.812 1.476 41.484 1.00 47.01 O +ATOM 826 OD2 ASP A 66 -7.632 1.680 41.581 1.00 47.88 O +ATOM 827 NH ASP A 66 -10.126 -1.436 37.707 1.00 0.00 H +ATOM 828 CH ASP A 66 -10.326 -0.849 40.562 1.00 0.00 H +ATOM 829 CH13 ASP A 66 -8.294 0.760 38.981 1.00 0.00 H +ATOM 830 CH22 ASP A 66 -7.858 -0.537 40.071 1.00 0.00 H +ATOM 831 OH2 ASP A 66 -7.894 2.262 42.298 1.00 0.00 H +ATOM 832 N PRO A 67 -12.266 0.261 39.270 1.00 45.26 N +ATOM 833 CA PRO A 67 -13.334 1.164 38.818 1.00 45.30 C +ATOM 834 C PRO A 67 -13.210 2.634 39.295 1.00 44.71 C +ATOM 835 O PRO A 67 -13.799 3.512 38.647 1.00 44.53 O +ATOM 836 CB PRO A 67 -14.600 0.476 39.366 1.00 45.27 C +ATOM 837 CG PRO A 67 -14.242 -0.975 39.240 1.00 45.42 C +ATOM 838 CD PRO A 67 -12.822 -0.984 39.835 1.00 45.47 C +ATOM 839 CH PRO A 67 -13.369 1.149 37.729 1.00 0.00 H +ATOM 840 CH13 PRO A 67 -15.441 0.696 38.708 1.00 0.00 H +ATOM 841 CH22 PRO A 67 -14.716 0.726 40.421 1.00 0.00 H +ATOM 842 CH13 PRO A 67 -14.189 -1.239 38.184 1.00 0.00 H +ATOM 843 CH22 PRO A 67 -14.901 -1.562 39.879 1.00 0.00 H +ATOM 844 CH13 PRO A 67 -12.888 -0.886 40.919 1.00 0.00 H +ATOM 845 CH22 PRO A 67 -12.272 -1.835 39.434 1.00 0.00 H +ATOM 846 N SER A 68 -12.458 2.895 40.374 1.00 44.27 N +ATOM 847 CA SER A 68 -12.327 4.272 40.893 1.00 44.04 C +ATOM 848 C SER A 68 -11.469 5.186 39.986 1.00 43.56 C +ATOM 849 O SER A 68 -11.565 6.414 40.037 1.00 43.51 O +ATOM 850 CB SER A 68 -11.841 4.290 42.345 1.00 43.71 C +ATOM 851 OG SER A 68 -10.440 4.092 42.438 1.00 45.40 O +ATOM 852 NH SER A 68 -11.971 2.145 40.844 1.00 0.00 H +ATOM 853 CH SER A 68 -13.331 4.697 40.898 1.00 0.00 H +ATOM 854 CH12 SER A 68 -12.355 3.512 42.909 1.00 0.00 H +ATOM 855 CH23 SER A 68 -12.104 5.243 42.803 1.00 0.00 H +ATOM 856 OH SER A 68 -10.174 4.110 43.360 1.00 0.00 H +ATOM 857 N LYS A 69 -10.661 4.562 39.135 1.00 43.11 N +ATOM 858 CA LYS A 69 -9.876 5.253 38.109 1.00 42.44 C +ATOM 859 C LYS A 69 -10.709 6.073 37.121 1.00 41.75 C +ATOM 860 O LYS A 69 -10.176 6.995 36.493 1.00 41.95 O +ATOM 861 CB LYS A 69 -8.962 4.268 37.379 1.00 42.15 C +ATOM 862 CG LYS A 69 -7.660 4.136 38.129 1.00 43.58 C +ATOM 863 CD LYS A 69 -6.901 2.887 37.843 1.00 41.95 C +ATOM 864 CE LYS A 69 -5.696 2.915 38.737 1.00 37.82 C +ATOM 865 NZ LYS A 69 -4.705 2.022 38.152 1.00 39.79 N +ATOM 866 NH LYS A 69 -10.564 3.558 39.175 1.00 0.00 H +ATOM 867 CH LYS A 69 -9.227 5.956 38.631 1.00 0.00 H +ATOM 868 CH13 LYS A 69 -8.765 4.634 36.371 1.00 0.00 H +ATOM 869 CH22 LYS A 69 -9.449 3.294 37.323 1.00 0.00 H +ATOM 870 CH13 LYS A 69 -7.852 4.204 39.200 1.00 0.00 H +ATOM 871 CH22 LYS A 69 -7.030 4.999 37.913 1.00 0.00 H +ATOM 872 CH13 LYS A 69 -6.579 2.889 36.802 1.00 0.00 H +ATOM 873 CH22 LYS A 69 -7.517 2.023 38.093 1.00 0.00 H +ATOM 874 CH12 LYS A 69 -5.971 2.553 39.728 1.00 0.00 H +ATOM 875 CH23 LYS A 69 -5.295 3.928 38.773 1.00 0.00 H +ATOM 876 NH1 LYS A 69 -3.876 2.015 38.729 1.00 0.00 H +ATOM 877 NH2 LYS A 69 -5.084 1.088 38.096 1.00 0.00 H +ATOM 878 N LEU A 70 -12.000 5.757 36.996 1.00 40.49 N +ATOM 879 CA LEU A 70 -12.895 6.543 36.129 1.00 40.34 C +ATOM 880 C LEU A 70 -13.701 7.659 36.858 1.00 39.76 C +ATOM 881 O LEU A 70 -14.513 8.343 36.234 1.00 38.82 O +ATOM 882 CB LEU A 70 -13.822 5.629 35.319 1.00 39.45 C +ATOM 883 CG LEU A 70 -13.137 4.848 34.202 1.00 41.23 C +ATOM 884 CD1 LEU A 70 -14.137 3.880 33.503 1.00 41.48 C +ATOM 885 CD2 LEU A 70 -12.466 5.773 33.200 1.00 41.12 C +ATOM 886 NH LEU A 70 -12.378 4.968 37.500 1.00 0.00 H +ATOM 887 CH LEU A 70 -12.255 7.049 35.406 1.00 0.00 H +ATOM 888 CH13 LEU A 70 -14.635 6.221 34.899 1.00 0.00 H +ATOM 889 CH22 LEU A 70 -14.321 4.932 35.993 1.00 0.00 H +ATOM 890 CH LEU A 70 -12.357 4.239 34.659 1.00 0.00 H +ATOM 891 CH11 LEU A 70 -13.623 3.336 32.711 1.00 0.00 H +ATOM 892 CH12 LEU A 70 -14.530 3.173 34.234 1.00 0.00 H +ATOM 893 CH13 LEU A 70 -14.959 4.453 33.075 1.00 0.00 H +ATOM 894 CH21 LEU A 70 -11.989 5.180 32.420 1.00 0.00 H +ATOM 895 CH22 LEU A 70 -13.213 6.428 32.752 1.00 0.00 H +ATOM 896 CH23 LEU A 70 -11.713 6.376 33.708 1.00 0.00 H +ATOM 897 N ASP A 71 -13.462 7.836 38.163 1.00 39.65 N +ATOM 898 CA ASP A 71 -14.099 8.938 38.897 1.00 40.16 C +ATOM 899 C ASP A 71 -13.715 10.304 38.343 1.00 40.41 C +ATOM 900 O ASP A 71 -14.393 11.297 38.605 1.00 39.90 O +ATOM 901 CB ASP A 71 -13.738 8.920 40.362 1.00 39.39 C +ATOM 902 CG ASP A 71 -14.237 7.699 41.077 1.00 40.10 C +ATOM 903 OD1 ASP A 71 -15.131 6.967 40.566 1.00 39.00 O +ATOM 904 OD2 ASP A 71 -13.760 7.404 42.187 1.00 38.79 O +ATOM 905 NH ASP A 71 -12.839 7.209 38.652 1.00 0.00 H +ATOM 906 CH ASP A 71 -15.180 8.826 38.810 1.00 0.00 H +ATOM 907 CH13 ASP A 71 -14.139 9.811 40.845 1.00 0.00 H +ATOM 908 CH22 ASP A 71 -12.655 8.985 40.469 1.00 0.00 H +ATOM 909 OH2 ASP A 71 -14.178 6.604 42.513 1.00 0.00 H +ATOM 910 N SER A 72 -12.600 10.355 37.624 1.00 40.83 N +ATOM 911 CA SER A 72 -12.159 11.609 36.983 1.00 41.39 C +ATOM 912 C SER A 72 -12.871 11.830 35.622 1.00 41.77 C +ATOM 913 O SER A 72 -12.652 12.857 34.954 1.00 42.43 O +ATOM 914 CB SER A 72 -10.631 11.640 36.849 1.00 40.64 C +ATOM 915 OG SER A 72 -10.116 10.387 36.435 1.00 40.06 O +ATOM 916 NH SER A 72 -12.036 9.525 37.507 1.00 0.00 H +ATOM 917 CH SER A 72 -12.446 12.430 37.639 1.00 0.00 H +ATOM 918 CH12 SER A 72 -10.189 11.916 37.806 1.00 0.00 H +ATOM 919 CH23 SER A 72 -10.346 12.406 36.128 1.00 0.00 H +ATOM 920 OH SER A 72 -9.160 10.442 36.362 1.00 0.00 H +ATOM 921 N GLY A 73 -13.720 10.866 35.242 1.00 41.29 N +ATOM 922 CA GLY A 73 -14.561 10.975 34.068 1.00 42.30 C +ATOM 923 C GLY A 73 -14.724 9.649 33.343 1.00 42.89 C +ATOM 924 O GLY A 73 -13.729 8.997 33.001 1.00 43.03 O +ATOM 925 NH GLY A 73 -13.794 10.016 35.783 1.00 0.00 H +ATOM 926 CH13 GLY A 73 -14.137 11.711 33.385 1.00 0.00 H +ATOM 927 CH22 GLY A 73 -15.542 11.352 34.359 1.00 0.00 H +ATOM 928 N LYS A 74 -15.973 9.233 33.123 1.00 43.41 N +ATOM 929 CA LYS A 74 -16.242 7.951 32.451 1.00 44.15 C +ATOM 930 C LYS A 74 -16.060 7.989 30.927 1.00 42.66 C +ATOM 931 O LYS A 74 -15.782 6.963 30.322 1.00 41.79 O +ATOM 932 CB LYS A 74 -17.657 7.426 32.777 1.00 45.01 C +ATOM 933 CG LYS A 74 -17.943 7.063 34.268 1.00 50.94 C +ATOM 934 CD LYS A 74 -18.064 5.520 34.498 1.00 57.78 C +ATOM 935 CE LYS A 74 -17.970 5.143 36.004 1.00 60.07 C +ATOM 936 NZ LYS A 74 -17.029 3.997 36.315 1.00 60.60 N +ATOM 937 NH LYS A 74 -16.754 9.801 33.419 1.00 0.00 H +ATOM 938 CH LYS A 74 -15.530 7.225 32.843 1.00 0.00 H +ATOM 939 CH13 LYS A 74 -17.872 6.561 32.149 1.00 0.00 H +ATOM 940 CH22 LYS A 74 -18.396 8.151 32.436 1.00 0.00 H +ATOM 941 CH13 LYS A 74 -18.863 7.550 34.589 1.00 0.00 H +ATOM 942 CH22 LYS A 74 -17.147 7.462 34.897 1.00 0.00 H +ATOM 943 CH13 LYS A 74 -17.275 5.008 33.946 1.00 0.00 H +ATOM 944 CH22 LYS A 74 -19.013 5.167 34.094 1.00 0.00 H +ATOM 945 CH12 LYS A 74 -18.965 4.904 36.379 1.00 0.00 H +ATOM 946 CH23 LYS A 74 -17.672 6.021 36.578 1.00 0.00 H +ATOM 947 NH1 LYS A 74 -17.030 3.821 37.309 1.00 0.00 H +ATOM 948 NH2 LYS A 74 -17.335 3.168 35.826 1.00 0.00 H +ATOM 949 N GLU A 75 -16.267 9.156 30.305 1.00 41.75 N +ATOM 950 CA GLU A 75 -16.387 9.240 28.835 1.00 40.72 C +ATOM 951 C GLU A 75 -15.010 9.097 28.175 1.00 39.42 C +ATOM 952 O GLU A 75 -14.088 9.788 28.544 1.00 39.22 O +ATOM 953 CB GLU A 75 -17.049 10.557 28.379 1.00 41.31 C +ATOM 954 CG GLU A 75 -18.508 10.756 28.802 1.00 42.91 C +ATOM 955 CD GLU A 75 -18.671 11.494 30.122 0.30 44.13 C +ATOM 956 OE1 GLU A 75 -17.651 11.856 30.769 0.30 43.63 O +ATOM 957 OE2 GLU A 75 -19.841 11.714 30.512 0.30 45.36 O +ATOM 958 NH GLU A 75 -16.345 10.008 30.842 1.00 0.00 H +ATOM 959 CH GLU A 75 -17.012 8.413 28.498 1.00 0.00 H +ATOM 960 CH13 GLU A 75 -16.974 10.640 27.295 1.00 0.00 H +ATOM 961 CH22 GLU A 75 -16.454 11.399 28.732 1.00 0.00 H +ATOM 962 CH13 GLU A 75 -19.001 9.786 28.867 1.00 0.00 H +ATOM 963 CH22 GLU A 75 -19.041 11.294 28.019 1.00 0.00 H +ATOM 964 OH2 GLU A 75 -19.817 12.182 31.350 1.00 0.00 H +ATOM 965 N LEU A 76 -14.885 8.184 27.219 1.00 37.70 N +ATOM 966 CA LEU A 76 -13.623 7.925 26.538 1.00 36.02 C +ATOM 967 C LEU A 76 -13.737 8.359 25.086 1.00 35.19 C +ATOM 968 O LEU A 76 -14.388 7.698 24.269 1.00 35.54 O +ATOM 969 CB LEU A 76 -13.254 6.440 26.650 1.00 35.61 C +ATOM 970 CG LEU A 76 -13.163 5.879 28.078 1.00 34.97 C +ATOM 971 CD1 LEU A 76 -12.631 4.438 28.084 1.00 31.83 C +ATOM 972 CD2 LEU A 76 -12.295 6.784 28.907 1.00 35.05 C +ATOM 973 NH LEU A 76 -15.685 7.635 26.937 1.00 0.00 H +ATOM 974 CH LEU A 76 -12.842 8.515 27.017 1.00 0.00 H +ATOM 975 CH13 LEU A 76 -12.311 6.264 26.133 1.00 0.00 H +ATOM 976 CH22 LEU A 76 -13.966 5.848 26.076 1.00 0.00 H +ATOM 977 CH LEU A 76 -14.164 5.876 28.509 1.00 0.00 H +ATOM 978 CH11 LEU A 76 -12.580 4.073 29.110 1.00 0.00 H +ATOM 979 CH12 LEU A 76 -13.300 3.801 27.505 1.00 0.00 H +ATOM 980 CH13 LEU A 76 -11.635 4.416 27.641 1.00 0.00 H +ATOM 981 CH21 LEU A 76 -12.226 6.392 29.922 1.00 0.00 H +ATOM 982 CH22 LEU A 76 -11.298 6.834 28.469 1.00 0.00 H +ATOM 983 CH23 LEU A 76 -12.731 7.783 28.933 1.00 0.00 H +ATOM 984 N HIS A 77 -13.110 9.469 24.755 1.00 34.10 N +ATOM 985 CA HIS A 77 -13.318 10.064 23.436 1.00 34.39 C +ATOM 986 C HIS A 77 -12.158 10.958 23.070 1.00 32.87 C +ATOM 987 O HIS A 77 -11.280 11.187 23.900 1.00 31.92 O +ATOM 988 CB HIS A 77 -14.638 10.859 23.377 1.00 34.53 C +ATOM 989 CG HIS A 77 -14.659 12.084 24.252 1.00 39.68 C +ATOM 990 ND1 HIS A 77 -15.382 12.154 25.425 1.00 44.18 N +ATOM 991 CD2 HIS A 77 -14.055 13.288 24.120 1.00 44.19 C +ATOM 992 CE1 HIS A 77 -15.226 13.346 25.968 1.00 44.17 C +ATOM 993 NE2 HIS A 77 -14.412 14.048 25.205 1.00 44.85 N +ATOM 994 NH HIS A 77 -12.484 9.911 25.413 1.00 0.00 H +ATOM 995 CH HIS A 77 -13.372 9.259 22.703 1.00 0.00 H +ATOM 996 CH13 HIS A 77 -15.466 10.205 23.651 1.00 0.00 H +ATOM 997 CH22 HIS A 77 -14.840 11.148 22.346 1.00 0.00 H +ATOM 998 NH1 HIS A 77 -15.919 11.357 25.736 1.00 0.00 H +ATOM 999 CH2 HIS A 77 -13.428 13.487 23.263 1.00 0.00 H +ATOM 1000 CH1 HIS A 77 -15.734 13.590 26.889 1.00 0.00 H +ATOM 1001 N ILE A 78 -12.183 11.404 21.804 1.00 31.74 N +ATOM 1002 CA ILE A 78 -11.198 12.268 21.135 1.00 31.07 C +ATOM 1003 C ILE A 78 -11.940 13.434 20.447 1.00 30.97 C +ATOM 1004 O ILE A 78 -12.913 13.210 19.702 1.00 31.27 O +ATOM 1005 CB ILE A 78 -10.390 11.480 20.069 1.00 30.07 C +ATOM 1006 CG1 ILE A 78 -9.774 10.231 20.682 1.00 28.92 C +ATOM 1007 CG2 ILE A 78 -9.306 12.413 19.399 1.00 30.85 C +ATOM 1008 CD1 ILE A 78 -8.808 9.494 19.751 1.00 24.55 C +ATOM 1009 NH ILE A 78 -12.945 11.147 21.193 1.00 0.00 H +ATOM 1010 CH ILE A 78 -10.511 12.671 21.879 1.00 0.00 H +ATOM 1011 CH ILE A 78 -11.084 11.163 19.291 1.00 0.00 H +ATOM 1012 CH13 ILE A 78 -10.568 9.551 20.991 1.00 0.00 H +ATOM 1013 CH12 ILE A 78 -9.255 10.498 21.603 1.00 0.00 H +ATOM 1014 CH21 ILE A 78 -8.748 11.846 18.654 1.00 0.00 H +ATOM 1015 CH22 ILE A 78 -9.800 13.257 18.917 1.00 0.00 H +ATOM 1016 CH23 ILE A 78 -8.621 12.781 20.163 1.00 0.00 H +ATOM 1017 CH11 ILE A 78 -8.411 8.616 20.260 1.00 0.00 H +ATOM 1018 CH12 ILE A 78 -9.337 9.183 18.850 1.00 0.00 H +ATOM 1019 CH13 ILE A 78 -7.987 10.158 19.479 1.00 0.00 H +ATOM 1020 N ASN A 79 -11.485 14.664 20.709 1.00 30.81 N +ATOM 1021 CA ASN A 79 -11.982 15.892 20.057 1.00 30.40 C +ATOM 1022 C ASN A 79 -10.856 16.530 19.254 1.00 30.53 C +ATOM 1023 O ASN A 79 -9.712 16.578 19.736 1.00 29.49 O +ATOM 1024 CB ASN A 79 -12.489 16.908 21.102 1.00 30.27 C +ATOM 1025 CG ASN A 79 -13.711 16.388 21.892 1.00 29.32 C +ATOM 1026 OD1 ASN A 79 -13.930 16.755 23.067 1.00 30.35 O +ATOM 1027 ND2 ASN A 79 -14.531 15.563 21.238 1.00 23.92 N +ATOM 1028 NH ASN A 79 -10.753 14.797 21.393 1.00 0.00 H +ATOM 1029 CH ASN A 79 -12.799 15.634 19.384 1.00 0.00 H +ATOM 1030 CH13 ASN A 79 -12.751 17.841 20.603 1.00 0.00 H +ATOM 1031 CH22 ASN A 79 -11.683 17.146 21.796 1.00 0.00 H +ATOM 1032 NH21 ASN A 79 -15.347 15.190 21.701 1.00 0.00 H +ATOM 1033 NH22 ASN A 79 -14.335 15.312 20.280 1.00 0.00 H +ATOM 1034 N LEU A 80 -11.173 16.925 18.020 1.00 29.67 N +ATOM 1035 CA LEU A 80 -10.290 17.741 17.181 1.00 30.31 C +ATOM 1036 C LEU A 80 -10.841 19.134 17.086 1.00 29.86 C +ATOM 1037 O LEU A 80 -11.939 19.343 16.628 1.00 30.62 O +ATOM 1038 CB LEU A 80 -10.071 17.132 15.781 1.00 30.00 C +ATOM 1039 CG LEU A 80 -9.792 15.629 15.767 1.00 30.48 C +ATOM 1040 CD1 LEU A 80 -9.898 15.086 14.356 1.00 33.98 C +ATOM 1041 CD2 LEU A 80 -8.468 15.282 16.425 1.00 27.70 C +ATOM 1042 NH LEU A 80 -12.062 16.662 17.618 1.00 0.00 H +ATOM 1043 CH LEU A 80 -9.320 17.799 17.675 1.00 0.00 H +ATOM 1044 CH13 LEU A 80 -9.254 17.655 15.284 1.00 0.00 H +ATOM 1045 CH22 LEU A 80 -10.939 17.344 15.156 1.00 0.00 H +ATOM 1046 CH LEU A 80 -10.577 15.152 16.354 1.00 0.00 H +ATOM 1047 CH11 LEU A 80 -9.697 14.015 14.362 1.00 0.00 H +ATOM 1048 CH12 LEU A 80 -10.902 15.264 13.972 1.00 0.00 H +ATOM 1049 CH13 LEU A 80 -9.171 15.588 13.717 1.00 0.00 H +ATOM 1050 CH21 LEU A 80 -8.316 14.203 16.390 1.00 0.00 H +ATOM 1051 CH22 LEU A 80 -7.657 15.780 15.895 1.00 0.00 H +ATOM 1052 CH23 LEU A 80 -8.480 15.613 17.463 1.00 0.00 H +ATOM 1053 N ILE A 81 -10.085 20.093 17.572 1.00 31.05 N +ATOM 1054 CA ILE A 81 -10.567 21.455 17.673 1.00 31.18 C +ATOM 1055 C ILE A 81 -9.667 22.425 16.918 1.00 31.79 C +ATOM 1056 O ILE A 81 -8.612 22.791 17.443 1.00 31.57 O +ATOM 1057 CB ILE A 81 -10.654 21.915 19.155 1.00 31.53 C +ATOM 1058 CG1 ILE A 81 -11.371 20.871 20.002 1.00 29.58 C +ATOM 1059 CG2 ILE A 81 -11.338 23.371 19.262 1.00 30.56 C +ATOM 1060 CD1 ILE A 81 -11.437 21.238 21.430 1.00 29.19 C +ATOM 1061 NH ILE A 81 -9.147 19.887 17.884 1.00 0.00 H +ATOM 1062 CH ILE A 81 -11.565 21.501 17.238 1.00 0.00 H +ATOM 1063 CH ILE A 81 -9.635 22.002 19.533 1.00 0.00 H +ATOM 1064 CH13 ILE A 81 -10.866 19.911 19.898 1.00 0.00 H +ATOM 1065 CH12 ILE A 81 -12.381 20.725 19.619 1.00 0.00 H +ATOM 1066 CH21 ILE A 81 -11.389 23.673 20.308 1.00 0.00 H +ATOM 1067 CH22 ILE A 81 -10.743 24.094 18.704 1.00 0.00 H +ATOM 1068 CH23 ILE A 81 -12.345 23.331 18.847 1.00 0.00 H +ATOM 1069 CH11 ILE A 81 -11.959 20.457 21.983 1.00 0.00 H +ATOM 1070 CH12 ILE A 81 -10.427 21.349 21.824 1.00 0.00 H +ATOM 1071 CH13 ILE A 81 -11.974 22.180 21.539 1.00 0.00 H +ATOM 1072 N PRO A 82 -10.126 22.903 15.745 1.00 31.73 N +ATOM 1073 CA PRO A 82 -9.431 23.946 15.007 1.00 32.50 C +ATOM 1074 C PRO A 82 -9.836 25.338 15.508 1.00 33.34 C +ATOM 1075 O PRO A 82 -10.987 25.587 15.850 1.00 33.79 O +ATOM 1076 CB PRO A 82 -9.958 23.749 13.567 1.00 32.23 C +ATOM 1077 CG PRO A 82 -11.246 23.110 13.712 1.00 30.80 C +ATOM 1078 CD PRO A 82 -11.376 22.523 15.065 1.00 31.35 C +ATOM 1079 CH PRO A 82 -8.351 23.809 15.054 1.00 0.00 H +ATOM 1080 CH13 PRO A 82 -9.285 23.087 13.023 1.00 0.00 H +ATOM 1081 CH22 PRO A 82 -10.088 24.722 13.093 1.00 0.00 H +ATOM 1082 CH13 PRO A 82 -11.347 22.324 12.964 1.00 0.00 H +ATOM 1083 CH22 PRO A 82 -12.036 23.846 13.558 1.00 0.00 H +ATOM 1084 CH13 PRO A 82 -12.220 22.983 15.578 1.00 0.00 H +ATOM 1085 CH22 PRO A 82 -11.427 21.437 14.984 1.00 0.00 H +ATOM 1086 N ASN A 83 -8.881 26.249 15.519 1.00 35.03 N +ATOM 1087 CA ASN A 83 -9.155 27.645 15.822 1.00 35.60 C +ATOM 1088 C ASN A 83 -8.323 28.591 14.965 1.00 37.12 C +ATOM 1089 O ASN A 83 -7.127 28.813 15.260 1.00 35.40 O +ATOM 1090 CB ASN A 83 -8.912 27.967 17.283 1.00 35.41 C +ATOM 1091 CG ASN A 83 -9.417 29.374 17.651 1.00 34.27 C +ATOM 1092 OD1 ASN A 83 -9.060 30.353 17.010 1.00 31.65 O +ATOM 1093 ND2 ASN A 83 -10.255 29.459 18.675 1.00 28.51 N +ATOM 1094 NH ASN A 83 -7.928 25.984 15.313 1.00 0.00 H +ATOM 1095 CH ASN A 83 -10.207 27.835 15.607 1.00 0.00 H +ATOM 1096 CH13 ASN A 83 -7.846 27.897 17.497 1.00 0.00 H +ATOM 1097 CH22 ASN A 83 -9.414 27.227 17.906 1.00 0.00 H +ATOM 1098 NH21 ASN A 83 -10.617 30.358 18.958 1.00 0.00 H +ATOM 1099 NH22 ASN A 83 -10.532 28.624 19.172 1.00 0.00 H +ATOM 1100 N LYS A 84 -8.972 29.185 13.951 1.00 38.95 N +ATOM 1101 CA LYS A 84 -8.268 30.013 12.955 1.00 41.47 C +ATOM 1102 C LYS A 84 -7.704 31.248 13.591 1.00 42.83 C +ATOM 1103 O LYS A 84 -6.645 31.712 13.194 1.00 43.63 O +ATOM 1104 CB LYS A 84 -9.155 30.393 11.757 1.00 41.23 C +ATOM 1105 CG LYS A 84 -9.184 29.350 10.611 1.00 44.12 C +ATOM 1106 CD LYS A 84 -10.564 29.203 9.966 1.00 49.13 C +ATOM 1107 CE LYS A 84 -10.617 28.047 8.968 1.00 52.34 C +ATOM 1108 NZ LYS A 84 -10.127 28.466 7.603 1.00 56.34 N +ATOM 1109 NH LYS A 84 -9.971 29.071 13.855 1.00 0.00 H +ATOM 1110 CH LYS A 84 -7.431 29.428 12.573 1.00 0.00 H +ATOM 1111 CH13 LYS A 84 -8.832 31.356 11.360 1.00 0.00 H +ATOM 1112 CH22 LYS A 84 -10.172 30.575 12.105 1.00 0.00 H +ATOM 1113 CH13 LYS A 84 -8.858 28.383 10.994 1.00 0.00 H +ATOM 1114 CH22 LYS A 84 -8.456 29.629 9.849 1.00 0.00 H +ATOM 1115 CH13 LYS A 84 -10.828 30.131 9.460 1.00 0.00 H +ATOM 1116 CH22 LYS A 84 -11.312 29.046 10.743 1.00 0.00 H +ATOM 1117 CH12 LYS A 84 -11.641 27.682 8.890 1.00 0.00 H +ATOM 1118 CH23 LYS A 84 -10.006 27.222 9.335 1.00 0.00 H +ATOM 1119 NH1 LYS A 84 -10.176 27.680 6.971 1.00 0.00 H +ATOM 1120 NH2 LYS A 84 -10.706 29.215 7.252 1.00 0.00 H +ATOM 1121 N GLN A 85 -8.405 31.761 14.594 1.00 45.03 N +ATOM 1122 CA GLN A 85 -8.030 32.999 15.250 1.00 47.16 C +ATOM 1123 C GLN A 85 -6.741 32.870 16.076 1.00 47.17 C +ATOM 1124 O GLN A 85 -5.938 33.818 16.095 1.00 48.23 O +ATOM 1125 CB GLN A 85 -9.191 33.552 16.094 1.00 48.76 C +ATOM 1126 CG GLN A 85 -8.828 34.813 16.938 1.00 54.54 C +ATOM 1127 CD GLN A 85 -10.051 35.563 17.516 1.00 62.05 C +ATOM 1128 OE1 GLN A 85 -11.154 34.993 17.665 1.00 64.41 O +ATOM 1129 NE2 GLN A 85 -9.849 36.843 17.849 1.00 63.26 N +ATOM 1130 NH GLN A 85 -9.232 31.287 14.926 1.00 0.00 H +ATOM 1131 CH GLN A 85 -7.833 33.728 14.464 1.00 0.00 H +ATOM 1132 CH13 GLN A 85 -9.561 32.769 16.756 1.00 0.00 H +ATOM 1133 CH22 GLN A 85 -10.033 33.784 15.442 1.00 0.00 H +ATOM 1134 CH13 GLN A 85 -8.239 35.498 16.329 1.00 0.00 H +ATOM 1135 CH22 GLN A 85 -8.164 34.524 17.752 1.00 0.00 H +ATOM 1136 NH21 GLN A 85 -10.606 37.391 18.232 1.00 0.00 H +ATOM 1137 NH22 GLN A 85 -8.939 37.262 17.717 1.00 0.00 H +ATOM 1138 N ASP A 86 -6.534 31.733 16.757 1.00 46.00 N +ATOM 1139 CA ASP A 86 -5.255 31.500 17.432 1.00 44.50 C +ATOM 1140 C ASP A 86 -4.287 30.742 16.552 1.00 42.71 C +ATOM 1141 O ASP A 86 -3.134 30.577 16.949 1.00 43.18 O +ATOM 1142 CB ASP A 86 -5.395 30.725 18.747 1.00 45.11 C +ATOM 1143 CG ASP A 86 -6.498 31.248 19.629 1.00 47.20 C +ATOM 1144 OD1 ASP A 86 -6.769 32.476 19.638 1.00 49.02 O +ATOM 1145 OD2 ASP A 86 -7.149 30.479 20.357 1.00 48.46 O +ATOM 1146 NH ASP A 86 -7.261 31.034 16.806 1.00 0.00 H +ATOM 1147 CH ASP A 86 -4.813 32.470 17.659 1.00 0.00 H +ATOM 1148 CH13 ASP A 86 -4.450 30.760 19.290 1.00 0.00 H +ATOM 1149 CH22 ASP A 86 -5.574 29.672 18.529 1.00 0.00 H +ATOM 1150 OH2 ASP A 86 -7.806 30.980 20.846 1.00 0.00 H +ATOM 1151 N ARG A 87 -4.767 30.270 15.392 1.00 40.15 N +ATOM 1152 CA ARG A 87 -4.039 29.371 14.499 1.00 37.33 C +ATOM 1153 C ARG A 87 -3.599 28.097 15.208 1.00 35.73 C +ATOM 1154 O ARG A 87 -2.431 27.764 15.190 1.00 34.16 O +ATOM 1155 CB ARG A 87 -2.813 30.073 13.913 1.00 38.17 C +ATOM 1156 CG ARG A 87 -2.439 29.588 12.535 1.00 39.09 C +ATOM 1157 CD ARG A 87 -1.024 29.781 12.216 1.00 42.06 C +ATOM 1158 NE ARG A 87 -0.749 31.111 11.680 1.00 46.02 N +ATOM 1159 CZ ARG A 87 0.454 31.713 11.756 1.00 50.34 C +ATOM 1160 NH1 ARG A 87 1.503 31.117 12.350 1.00 48.86 N +ATOM 1161 NH2 ARG A 87 0.614 32.921 11.229 1.00 51.64 N +ATOM 1162 NH ARG A 87 -5.692 30.534 15.084 1.00 0.00 H +ATOM 1163 CH ARG A 87 -4.700 29.095 13.678 1.00 0.00 H +ATOM 1164 CH13 ARG A 87 -1.965 29.941 14.585 1.00 0.00 H +ATOM 1165 CH22 ARG A 87 -2.992 31.148 13.882 1.00 0.00 H +ATOM 1166 CH13 ARG A 87 -3.051 30.101 11.793 1.00 0.00 H +ATOM 1167 CH22 ARG A 87 -2.690 28.531 12.443 1.00 0.00 H +ATOM 1168 CH12 ARG A 87 -0.709 29.027 11.494 1.00 0.00 H +ATOM 1169 CH23 ARG A 87 -0.425 29.621 13.113 1.00 0.00 H +ATOM 1170 NH ARG A 87 -1.522 31.582 11.233 1.00 0.00 H +ATOM 1171 NH11 ARG A 87 2.394 31.590 12.394 1.00 0.00 H +ATOM 1172 NH12 ARG A 87 1.399 30.196 12.752 1.00 0.00 H +ATOM 1173 NH2 ARG A 87 1.512 33.380 11.281 1.00 0.00 H +ATOM 1174 N THR A 88 -4.532 27.404 15.850 1.00 34.17 N +ATOM 1175 CA THR A 88 -4.198 26.208 16.584 1.00 33.25 C +ATOM 1176 C THR A 88 -5.071 25.080 16.134 1.00 33.12 C +ATOM 1177 O THR A 88 -6.222 25.298 15.786 1.00 33.74 O +ATOM 1178 CB THR A 88 -4.362 26.385 18.114 1.00 33.32 C +ATOM 1179 OG1 THR A 88 -5.691 26.811 18.436 1.00 34.95 O +ATOM 1180 CG2 THR A 88 -3.407 27.504 18.719 1.00 30.84 C +ATOM 1181 NH THR A 88 -5.494 27.712 15.829 1.00 0.00 H +ATOM 1182 CH THR A 88 -3.160 25.950 16.373 1.00 0.00 H +ATOM 1183 CH THR A 88 -4.160 25.435 18.609 1.00 0.00 H +ATOM 1184 OH1 THR A 88 -5.773 26.915 19.387 1.00 0.00 H +ATOM 1185 CH21 THR A 88 -3.570 27.579 19.794 1.00 0.00 H +ATOM 1186 CH22 THR A 88 -2.368 27.238 18.527 1.00 0.00 H +ATOM 1187 CH23 THR A 88 -3.628 28.463 18.251 1.00 0.00 H +ATOM 1188 N LEU A 89 -4.511 23.877 16.144 1.00 31.54 N +ATOM 1189 CA LEU A 89 -5.302 22.663 16.097 1.00 30.69 C +ATOM 1190 C LEU A 89 -5.020 21.895 17.387 1.00 30.40 C +ATOM 1191 O LEU A 89 -3.863 21.645 17.743 1.00 30.38 O +ATOM 1192 CB LEU A 89 -4.961 21.815 14.858 1.00 29.98 C +ATOM 1193 CG LEU A 89 -5.700 20.488 14.716 1.00 28.41 C +ATOM 1194 CD1 LEU A 89 -7.168 20.789 14.482 1.00 24.60 C +ATOM 1195 CD2 LEU A 89 -5.094 19.660 13.594 1.00 25.29 C +ATOM 1196 NH LEU A 89 -3.506 23.788 16.185 1.00 0.00 H +ATOM 1197 CH LEU A 89 -6.359 22.929 16.066 1.00 0.00 H +ATOM 1198 CH13 LEU A 89 -3.887 21.632 14.833 1.00 0.00 H +ATOM 1199 CH22 LEU A 89 -5.119 22.412 13.960 1.00 0.00 H +ATOM 1200 CH LEU A 89 -5.603 19.934 15.649 1.00 0.00 H +ATOM 1201 CH11 LEU A 89 -7.719 19.854 14.377 1.00 0.00 H +ATOM 1202 CH12 LEU A 89 -7.564 21.350 15.328 1.00 0.00 H +ATOM 1203 CH13 LEU A 89 -7.278 21.379 13.572 1.00 0.00 H +ATOM 1204 CH21 LEU A 89 -5.633 18.717 13.506 1.00 0.00 H +ATOM 1205 CH22 LEU A 89 -5.168 20.209 12.655 1.00 0.00 H +ATOM 1206 CH23 LEU A 89 -4.046 19.460 13.815 1.00 0.00 H +ATOM 1207 N THR A 90 -6.083 21.525 18.090 1.00 30.29 N +ATOM 1208 CA THR A 90 -5.952 20.884 19.378 1.00 29.11 C +ATOM 1209 C THR A 90 -6.561 19.516 19.292 1.00 29.05 C +ATOM 1210 O THR A 90 -7.641 19.328 18.711 1.00 27.70 O +ATOM 1211 CB THR A 90 -6.609 21.730 20.448 1.00 29.37 C +ATOM 1212 OG1 THR A 90 -5.934 23.009 20.565 1.00 31.77 O +ATOM 1213 CG2 THR A 90 -6.428 21.089 21.828 1.00 29.36 C +ATOM 1214 NH THR A 90 -7.011 21.690 17.727 1.00 0.00 H +ATOM 1215 CH THR A 90 -4.892 20.782 19.613 1.00 0.00 H +ATOM 1216 CH THR A 90 -7.667 21.873 20.228 1.00 0.00 H +ATOM 1217 OH1 THR A 90 -6.360 23.535 21.246 1.00 0.00 H +ATOM 1218 CH21 THR A 90 -6.907 21.711 22.584 1.00 0.00 H +ATOM 1219 CH22 THR A 90 -6.883 20.099 21.832 1.00 0.00 H +ATOM 1220 CH23 THR A 90 -5.365 21.000 22.051 1.00 0.00 H +ATOM 1221 N ILE A 91 -5.802 18.553 19.790 1.00 29.52 N +ATOM 1222 CA ILE A 91 -6.188 17.123 19.840 1.00 30.06 C +ATOM 1223 C ILE A 91 -6.407 16.774 21.304 1.00 29.70 C +ATOM 1224 O ILE A 91 -5.451 16.667 22.082 1.00 28.21 O +ATOM 1225 CB ILE A 91 -5.098 16.181 19.208 1.00 29.94 C +ATOM 1226 CG1 ILE A 91 -4.952 16.462 17.697 1.00 30.98 C +ATOM 1227 CG2 ILE A 91 -5.443 14.685 19.457 1.00 28.84 C +ATOM 1228 CD1 ILE A 91 -4.133 17.719 17.365 1.00 30.04 C +ATOM 1229 NH ILE A 91 -4.892 18.772 20.170 1.00 0.00 H +ATOM 1230 CH ILE A 91 -7.126 16.991 19.301 1.00 0.00 H +ATOM 1231 CH ILE A 91 -4.143 16.395 19.688 1.00 0.00 H +ATOM 1232 CH13 ILE A 91 -5.942 16.547 17.248 1.00 0.00 H +ATOM 1233 CH12 ILE A 91 -4.500 15.597 17.211 1.00 0.00 H +ATOM 1234 CH21 ILE A 91 -4.674 14.055 19.010 1.00 0.00 H +ATOM 1235 CH22 ILE A 91 -5.489 14.496 20.529 1.00 0.00 H +ATOM 1236 CH23 ILE A 91 -6.408 14.454 19.006 1.00 0.00 H +ATOM 1237 CH11 ILE A 91 -4.079 17.843 16.283 1.00 0.00 H +ATOM 1238 CH12 ILE A 91 -4.612 18.593 17.807 1.00 0.00 H +ATOM 1239 CH13 ILE A 91 -3.126 17.614 17.769 1.00 0.00 H +ATOM 1240 N VAL A 92 -7.684 16.619 21.634 1.00 29.94 N +ATOM 1241 CA VAL A 92 -8.151 16.358 22.994 1.00 30.84 C +ATOM 1242 C VAL A 92 -8.593 14.906 23.215 1.00 30.34 C +ATOM 1243 O VAL A 92 -9.399 14.341 22.432 1.00 29.20 O +ATOM 1244 CB VAL A 92 -9.358 17.261 23.353 1.00 30.96 C +ATOM 1245 CG1 VAL A 92 -9.722 17.109 24.873 1.00 31.17 C +ATOM 1246 CG2 VAL A 92 -9.062 18.718 22.979 1.00 31.08 C +ATOM 1247 NH VAL A 92 -8.400 16.680 20.924 1.00 0.00 H +ATOM 1248 CH VAL A 92 -7.338 16.579 23.685 1.00 0.00 H +ATOM 1249 CH VAL A 92 -10.214 16.929 22.766 1.00 0.00 H +ATOM 1250 CH11 VAL A 92 -10.572 17.750 25.109 1.00 0.00 H +ATOM 1251 CH12 VAL A 92 -9.980 16.071 25.083 1.00 0.00 H +ATOM 1252 CH13 VAL A 92 -8.867 17.401 25.483 1.00 0.00 H +ATOM 1253 CH21 VAL A 92 -9.918 19.341 23.237 1.00 0.00 H +ATOM 1254 CH22 VAL A 92 -8.185 19.063 23.526 1.00 0.00 H +ATOM 1255 CH23 VAL A 92 -8.872 18.787 21.908 1.00 0.00 H +ATOM 1256 N ASP A 93 -8.130 14.323 24.328 1.00 30.35 N +ATOM 1257 CA ASP A 93 -8.598 12.987 24.702 1.00 29.22 C +ATOM 1258 C ASP A 93 -8.859 12.887 26.196 1.00 30.13 C +ATOM 1259 O ASP A 93 -8.323 13.688 26.973 1.00 30.11 O +ATOM 1260 CB ASP A 93 -7.653 11.885 24.170 1.00 29.00 C +ATOM 1261 CG ASP A 93 -6.321 11.848 24.882 1.00 28.03 C +ATOM 1262 OD1 ASP A 93 -6.301 11.431 26.053 1.00 24.05 O +ATOM 1263 OD2 ASP A 93 -5.250 12.211 24.343 1.00 29.23 O +ATOM 1264 NH ASP A 93 -7.459 14.805 24.909 1.00 0.00 H +ATOM 1265 CH ASP A 93 -9.558 12.842 24.206 1.00 0.00 H +ATOM 1266 CH13 ASP A 93 -7.489 12.033 23.103 1.00 0.00 H +ATOM 1267 CH22 ASP A 93 -8.140 10.914 24.263 1.00 0.00 H +ATOM 1268 OH2 ASP A 93 -4.527 12.107 24.966 1.00 0.00 H +ATOM 1269 N THR A 94 -9.694 11.926 26.612 1.00 29.86 N +ATOM 1270 CA THR A 94 -9.865 11.653 28.074 1.00 29.49 C +ATOM 1271 C THR A 94 -9.213 10.336 28.485 1.00 29.69 C +ATOM 1272 O THR A 94 -9.776 9.534 29.275 1.00 28.79 O +ATOM 1273 CB THR A 94 -11.336 11.624 28.404 1.00 29.93 C +ATOM 1274 OG1 THR A 94 -11.973 10.692 27.504 1.00 28.44 O +ATOM 1275 CG2 THR A 94 -11.967 12.969 28.023 1.00 27.40 C +ATOM 1276 NH THR A 94 -10.212 11.381 25.938 1.00 0.00 H +ATOM 1277 CH THR A 94 -9.398 12.462 28.636 1.00 0.00 H +ATOM 1278 CH THR A 94 -11.515 11.370 29.449 1.00 0.00 H +ATOM 1279 OH1 THR A 94 -12.913 10.655 27.694 1.00 0.00 H +ATOM 1280 CH21 THR A 94 -13.031 12.952 28.260 1.00 0.00 H +ATOM 1281 CH22 THR A 94 -11.483 13.769 28.583 1.00 0.00 H +ATOM 1282 CH23 THR A 94 -11.836 13.143 26.955 1.00 0.00 H +ATOM 1283 N GLY A 95 -8.019 10.121 27.934 1.00 29.89 N +ATOM 1284 CA GLY A 95 -7.232 8.922 28.183 1.00 30.11 C +ATOM 1285 C GLY A 95 -6.444 9.029 29.473 1.00 30.79 C +ATOM 1286 O GLY A 95 -6.666 9.931 30.276 1.00 31.33 O +ATOM 1287 NH GLY A 95 -7.620 10.808 27.310 1.00 0.00 H +ATOM 1288 CH13 GLY A 95 -6.546 8.759 27.352 1.00 0.00 H +ATOM 1289 CH22 GLY A 95 -7.894 8.058 28.233 1.00 0.00 H +ATOM 1290 N ILE A 96 -5.501 8.125 29.677 1.00 30.13 N +ATOM 1291 CA ILE A 96 -4.841 8.026 30.981 1.00 29.89 C +ATOM 1292 C ILE A 96 -4.055 9.285 31.467 1.00 30.56 C +ATOM 1293 O ILE A 96 -3.865 9.484 32.669 1.00 30.05 O +ATOM 1294 CB ILE A 96 -3.932 6.766 31.010 1.00 28.78 C +ATOM 1295 CG1 ILE A 96 -3.578 6.400 32.452 1.00 28.35 C +ATOM 1296 CG2 ILE A 96 -2.705 6.940 30.078 1.00 26.75 C +ATOM 1297 CD1 ILE A 96 -3.514 4.919 32.637 1.00 27.67 C +ATOM 1298 NH ILE A 96 -5.232 7.498 28.932 1.00 0.00 H +ATOM 1299 CH ILE A 96 -5.630 7.854 31.713 1.00 0.00 H +ATOM 1300 CH ILE A 96 -4.521 5.941 30.609 1.00 0.00 H +ATOM 1301 CH13 ILE A 96 -4.326 6.818 33.126 1.00 0.00 H +ATOM 1302 CH12 ILE A 96 -2.615 6.840 32.712 1.00 0.00 H +ATOM 1303 CH21 ILE A 96 -2.087 6.043 30.119 1.00 0.00 H +ATOM 1304 CH22 ILE A 96 -3.045 7.100 29.055 1.00 0.00 H +ATOM 1305 CH23 ILE A 96 -2.119 7.799 30.404 1.00 0.00 H +ATOM 1306 CH11 ILE A 96 -3.260 4.692 33.673 1.00 0.00 H +ATOM 1307 CH12 ILE A 96 -4.482 4.480 32.396 1.00 0.00 H +ATOM 1308 CH13 ILE A 96 -2.753 4.502 31.977 1.00 0.00 H +ATOM 1309 N GLY A 97 -3.592 10.108 30.530 1.00 30.51 N +ATOM 1310 CA GLY A 97 -2.804 11.268 30.882 1.00 31.17 C +ATOM 1311 C GLY A 97 -1.380 10.888 31.210 1.00 31.30 C +ATOM 1312 O GLY A 97 -0.982 9.715 31.168 1.00 31.22 O +ATOM 1313 NH GLY A 97 -3.790 9.927 29.556 1.00 0.00 H +ATOM 1314 CH13 GLY A 97 -3.254 11.765 31.741 1.00 0.00 H +ATOM 1315 CH22 GLY A 97 -2.809 11.975 30.053 1.00 0.00 H +ATOM 1316 N MET A 98 -0.606 11.917 31.507 1.00 32.17 N +ATOM 1317 CA MET A 98 0.796 11.757 31.864 1.00 32.59 C +ATOM 1318 C MET A 98 1.130 12.458 33.188 1.00 32.77 C +ATOM 1319 O MET A 98 0.589 13.545 33.523 1.00 32.69 O +ATOM 1320 CB MET A 98 1.692 12.283 30.735 1.00 32.78 C +ATOM 1321 CG MET A 98 1.514 11.608 29.411 1.00 31.24 C +ATOM 1322 SD MET A 98 2.323 12.442 28.046 1.00 28.77 S +ATOM 1323 CE MET A 98 1.031 13.622 27.487 1.00 31.02 C +ATOM 1324 NH MET A 98 -0.983 12.854 31.491 1.00 0.00 H +ATOM 1325 CH MET A 98 0.995 10.692 31.985 1.00 0.00 H +ATOM 1326 CH13 MET A 98 2.736 12.209 31.040 1.00 0.00 H +ATOM 1327 CH22 MET A 98 1.532 13.355 30.617 1.00 0.00 H +ATOM 1328 CH12 MET A 98 0.450 11.511 29.195 1.00 0.00 H +ATOM 1329 CH23 MET A 98 1.880 10.583 29.476 1.00 0.00 H +ATOM 1330 CH1 MET A 98 1.407 14.201 26.644 1.00 0.00 H +ATOM 1331 CH2 MET A 98 0.142 13.070 27.180 1.00 0.00 H +ATOM 1332 CH3 MET A 98 0.775 14.296 28.305 1.00 0.00 H +ATOM 1333 N THR A 99 2.017 11.826 33.950 1.00 31.94 N +ATOM 1334 CA THR A 99 2.559 12.422 35.159 1.00 31.55 C +ATOM 1335 C THR A 99 3.748 13.343 34.874 1.00 31.87 C +ATOM 1336 O THR A 99 4.315 13.336 33.807 1.00 32.42 O +ATOM 1337 CB THR A 99 3.029 11.333 36.098 1.00 31.35 C +ATOM 1338 OG1 THR A 99 4.060 10.569 35.443 1.00 29.95 O +ATOM 1339 CG2 THR A 99 1.922 10.373 36.360 1.00 29.87 C +ATOM 1340 NH THR A 99 2.335 10.902 33.695 1.00 0.00 H +ATOM 1341 CH THR A 99 1.775 12.999 35.651 1.00 0.00 H +ATOM 1342 CH THR A 99 3.398 11.760 37.030 1.00 0.00 H +ATOM 1343 OH1 THR A 99 4.366 9.874 36.030 1.00 0.00 H +ATOM 1344 CH21 THR A 99 2.270 9.593 37.037 1.00 0.00 H +ATOM 1345 CH22 THR A 99 1.083 10.900 36.814 1.00 0.00 H +ATOM 1346 CH23 THR A 99 1.601 9.922 35.421 1.00 0.00 H +ATOM 1347 N LYS A 100 4.156 14.113 35.870 1.00 32.74 N +ATOM 1348 CA LYS A 100 5.352 14.949 35.737 1.00 32.19 C +ATOM 1349 C LYS A 100 6.595 14.147 35.351 1.00 31.69 C +ATOM 1350 O LYS A 100 7.406 14.598 34.515 1.00 28.97 O +ATOM 1351 CB LYS A 100 5.615 15.698 37.037 1.00 32.39 C +ATOM 1352 CG LYS A 100 6.605 16.814 36.869 1.00 35.27 C +ATOM 1353 CD LYS A 100 6.949 17.449 38.166 1.00 38.51 C +ATOM 1354 CE LYS A 100 7.612 18.775 37.919 1.00 44.24 C +ATOM 1355 NZ LYS A 100 8.458 19.196 39.123 1.00 48.05 N +ATOM 1356 NH LYS A 100 3.641 14.131 36.739 1.00 0.00 H +ATOM 1357 CH LYS A 100 5.166 15.684 34.954 1.00 0.00 H +ATOM 1358 CH13 LYS A 100 5.981 15.000 37.790 1.00 0.00 H +ATOM 1359 CH22 LYS A 100 4.677 16.100 37.419 1.00 0.00 H +ATOM 1360 CH13 LYS A 100 6.193 17.565 36.195 1.00 0.00 H +ATOM 1361 CH22 LYS A 100 7.511 16.428 36.403 1.00 0.00 H +ATOM 1362 CH13 LYS A 100 7.629 16.801 38.719 1.00 0.00 H +ATOM 1363 CH22 LYS A 100 6.040 17.600 38.748 1.00 0.00 H +ATOM 1364 CH12 LYS A 100 6.851 19.531 37.728 1.00 0.00 H +ATOM 1365 CH23 LYS A 100 8.247 18.704 37.036 1.00 0.00 H +ATOM 1366 NH1 LYS A 100 8.893 20.088 38.934 1.00 0.00 H +ATOM 1367 NH2 LYS A 100 7.868 19.276 39.939 1.00 0.00 H +ATOM 1368 N ALA A 101 6.759 12.965 35.970 1.00 31.85 N +ATOM 1369 CA ALA A 101 7.930 12.114 35.642 1.00 32.04 C +ATOM 1370 C ALA A 101 7.895 11.615 34.195 1.00 31.89 C +ATOM 1371 O ALA A 101 8.939 11.452 33.558 1.00 32.04 O +ATOM 1372 CB ALA A 101 8.074 10.940 36.625 1.00 32.36 C +ATOM 1373 NH ALA A 101 6.086 12.657 36.657 1.00 0.00 H +ATOM 1374 CH ALA A 101 8.820 12.735 35.748 1.00 0.00 H +ATOM 1375 CH1 ALA A 101 8.942 10.341 36.351 1.00 0.00 H +ATOM 1376 CH2 ALA A 101 8.204 11.326 37.636 1.00 0.00 H +ATOM 1377 CH3 ALA A 101 7.178 10.320 36.585 1.00 0.00 H +ATOM 1378 N ASP A 102 6.692 11.390 33.663 1.00 32.01 N +ATOM 1379 CA ASP A 102 6.552 11.081 32.231 1.00 31.31 C +ATOM 1380 C ASP A 102 7.180 12.200 31.396 1.00 31.61 C +ATOM 1381 O ASP A 102 8.089 11.982 30.543 1.00 30.22 O +ATOM 1382 CB ASP A 102 5.061 10.939 31.874 1.00 31.20 C +ATOM 1383 CG ASP A 102 4.483 9.533 32.222 1.00 31.42 C +ATOM 1384 OD1 ASP A 102 5.273 8.543 32.326 1.00 27.47 O +ATOM 1385 OD2 ASP A 102 3.245 9.344 32.398 1.00 30.01 O +ATOM 1386 NH ASP A 102 5.867 11.431 34.244 1.00 0.00 H +ATOM 1387 CH ASP A 102 7.063 10.143 32.015 1.00 0.00 H +ATOM 1388 CH13 ASP A 102 4.923 11.134 30.810 1.00 0.00 H +ATOM 1389 CH22 ASP A 102 4.489 11.705 32.397 1.00 0.00 H +ATOM 1390 OH2 ASP A 102 3.088 8.419 32.602 1.00 0.00 H +ATOM 1391 N LEU A 103 6.673 13.409 31.676 1.00 31.91 N +ATOM 1392 CA LEU A 103 6.946 14.622 30.902 1.00 32.01 C +ATOM 1393 C LEU A 103 8.420 14.960 30.897 1.00 32.50 C +ATOM 1394 O LEU A 103 8.948 15.292 29.858 1.00 31.59 O +ATOM 1395 CB LEU A 103 6.138 15.816 31.430 1.00 30.99 C +ATOM 1396 CG LEU A 103 4.643 15.846 31.222 1.00 31.70 C +ATOM 1397 CD1 LEU A 103 4.014 17.161 31.840 1.00 26.35 C +ATOM 1398 CD2 LEU A 103 4.295 15.610 29.705 1.00 30.45 C +ATOM 1399 NH LEU A 103 6.057 13.527 32.468 1.00 0.00 H +ATOM 1400 CH LEU A 103 6.640 14.439 29.872 1.00 0.00 H +ATOM 1401 CH13 LEU A 103 6.569 16.738 31.039 1.00 0.00 H +ATOM 1402 CH22 LEU A 103 6.352 15.948 32.491 1.00 0.00 H +ATOM 1403 CH LEU A 103 4.228 15.005 31.777 1.00 0.00 H +ATOM 1404 CH11 LEU A 103 2.936 17.160 31.678 1.00 0.00 H +ATOM 1405 CH12 LEU A 103 4.220 17.195 32.910 1.00 0.00 H +ATOM 1406 CH13 LEU A 103 4.452 18.035 31.359 1.00 0.00 H +ATOM 1407 CH21 LEU A 103 3.213 15.635 29.572 1.00 0.00 H +ATOM 1408 CH22 LEU A 103 4.753 16.393 29.101 1.00 0.00 H +ATOM 1409 CH23 LEU A 103 4.677 14.639 29.391 1.00 0.00 H +ATOM 1410 N ILE A 104 9.058 14.875 32.068 1.00 34.39 N +ATOM 1411 CA ILE A 104 10.440 15.319 32.264 1.00 35.25 C +ATOM 1412 C ILE A 104 11.432 14.213 31.945 1.00 37.20 C +ATOM 1413 O ILE A 104 12.410 14.458 31.203 1.00 38.13 O +ATOM 1414 CB ILE A 104 10.628 15.831 33.700 1.00 35.00 C +ATOM 1415 CG1 ILE A 104 9.816 17.117 33.872 1.00 34.37 C +ATOM 1416 CG2 ILE A 104 12.139 15.988 34.072 1.00 34.75 C +ATOM 1417 CD1 ILE A 104 9.688 17.565 35.260 1.00 33.14 C +ATOM 1418 NH ILE A 104 8.586 14.489 32.873 1.00 0.00 H +ATOM 1419 CH ILE A 104 10.628 16.148 31.582 1.00 0.00 H +ATOM 1420 CH ILE A 104 10.203 15.084 34.371 1.00 0.00 H +ATOM 1421 CH13 ILE A 104 8.823 16.977 33.445 1.00 0.00 H +ATOM 1422 CH12 ILE A 104 10.266 17.911 33.276 1.00 0.00 H +ATOM 1423 CH21 ILE A 104 12.226 16.352 35.096 1.00 0.00 H +ATOM 1424 CH22 ILE A 104 12.637 15.022 33.987 1.00 0.00 H +ATOM 1425 CH23 ILE A 104 12.609 16.699 33.393 1.00 0.00 H +ATOM 1426 CH11 ILE A 104 9.099 18.482 35.294 1.00 0.00 H +ATOM 1427 CH12 ILE A 104 9.191 16.793 35.847 1.00 0.00 H +ATOM 1428 CH13 ILE A 104 10.678 17.755 35.674 1.00 0.00 H +ATOM 1429 N ASN A 105 11.182 13.003 32.476 1.00 38.64 N +ATOM 1430 CA ASN A 105 12.106 11.877 32.298 1.00 39.37 C +ATOM 1431 C ASN A 105 11.653 10.646 31.511 1.00 38.65 C +ATOM 1432 O ASN A 105 12.294 10.288 30.522 1.00 36.93 O +ATOM 1433 CB ASN A 105 12.609 11.390 33.652 1.00 41.10 C +ATOM 1434 CG ASN A 105 13.436 12.415 34.338 1.00 46.36 C +ATOM 1435 OD1 ASN A 105 14.376 12.949 33.744 1.00 53.07 O +ATOM 1436 ND2 ASN A 105 13.088 12.737 35.593 1.00 51.01 N +ATOM 1437 NH ASN A 105 10.340 12.851 33.013 1.00 0.00 H +ATOM 1438 CH ASN A 105 12.975 12.274 31.773 1.00 0.00 H +ATOM 1439 CH13 ASN A 105 13.197 10.482 33.515 1.00 0.00 H +ATOM 1440 CH22 ASN A 105 11.759 11.129 34.282 1.00 0.00 H +ATOM 1441 NH21 ASN A 105 13.619 13.429 36.103 1.00 0.00 H +ATOM 1442 NH22 ASN A 105 12.295 12.288 36.028 1.00 0.00 H +ATOM 1443 N ASN A 106 10.621 9.964 32.015 1.00 37.98 N +ATOM 1444 CA ASN A 106 10.245 8.619 31.540 1.00 38.63 C +ATOM 1445 C ASN A 106 10.113 8.512 30.046 1.00 37.72 C +ATOM 1446 O ASN A 106 10.662 7.604 29.443 1.00 36.82 O +ATOM 1447 CB ASN A 106 8.903 8.135 32.100 1.00 38.93 C +ATOM 1448 CG ASN A 106 8.880 7.977 33.626 1.00 41.89 C +ATOM 1449 OD1 ASN A 106 9.928 7.898 34.299 1.00 41.66 O +ATOM 1450 ND2 ASN A 106 7.640 7.886 34.181 1.00 44.67 N +ATOM 1451 NH ASN A 106 10.061 10.367 32.753 1.00 0.00 H +ATOM 1452 CH ASN A 106 11.017 7.920 31.862 1.00 0.00 H +ATOM 1453 CH13 ASN A 106 8.639 7.186 31.634 1.00 0.00 H +ATOM 1454 CH22 ASN A 106 8.115 8.824 31.796 1.00 0.00 H +ATOM 1455 NH21 ASN A 106 7.541 7.780 35.181 1.00 0.00 H +ATOM 1456 NH22 ASN A 106 6.820 7.924 33.593 1.00 0.00 H +ATOM 1457 N LEU A 107 9.359 9.438 29.457 1.00 37.43 N +ATOM 1458 CA LEU A 107 8.982 9.348 28.045 1.00 37.34 C +ATOM 1459 C LEU A 107 10.170 9.520 27.110 1.00 37.01 C +ATOM 1460 O LEU A 107 10.269 8.807 26.132 1.00 37.49 O +ATOM 1461 CB LEU A 107 7.835 10.315 27.706 1.00 36.42 C +ATOM 1462 CG LEU A 107 6.515 9.975 28.395 1.00 36.11 C +ATOM 1463 CD1 LEU A 107 5.486 11.007 28.094 1.00 35.91 C +ATOM 1464 CD2 LEU A 107 6.011 8.589 27.995 1.00 36.79 C +ATOM 1465 NH LEU A 107 9.029 10.232 29.986 1.00 0.00 H +ATOM 1466 CH LEU A 107 8.600 8.340 27.886 1.00 0.00 H +ATOM 1467 CH13 LEU A 107 7.685 10.334 26.627 1.00 0.00 H +ATOM 1468 CH22 LEU A 107 8.129 11.331 27.969 1.00 0.00 H +ATOM 1469 CH LEU A 107 6.687 9.974 29.471 1.00 0.00 H +ATOM 1470 CH11 LEU A 107 4.553 10.747 28.594 1.00 0.00 H +ATOM 1471 CH12 LEU A 107 5.830 11.978 28.450 1.00 0.00 H +ATOM 1472 CH13 LEU A 107 5.321 11.053 27.018 1.00 0.00 H +ATOM 1473 CH21 LEU A 107 5.070 8.383 28.505 1.00 0.00 H +ATOM 1474 CH22 LEU A 107 5.854 8.556 26.917 1.00 0.00 H +ATOM 1475 CH23 LEU A 107 6.749 7.838 28.277 1.00 0.00 H +ATOM 1476 N GLY A 108 11.053 10.476 27.422 1.00 38.15 N +ATOM 1477 CA GLY A 108 12.285 10.723 26.676 1.00 37.76 C +ATOM 1478 C GLY A 108 13.285 9.569 26.810 1.00 38.84 C +ATOM 1479 O GLY A 108 14.035 9.318 25.865 1.00 37.63 O +ATOM 1480 NH GLY A 108 10.886 11.079 28.215 1.00 0.00 H +ATOM 1481 CH13 GLY A 108 12.745 11.645 27.032 1.00 0.00 H +ATOM 1482 CH22 GLY A 108 12.047 10.876 25.623 1.00 0.00 H +ATOM 1483 N THR A 109 13.309 8.871 27.955 1.00 39.47 N +ATOM 1484 CA THR A 109 14.166 7.683 28.081 1.00 41.66 C +ATOM 1485 C THR A 109 13.778 6.540 27.142 1.00 41.35 C +ATOM 1486 O THR A 109 14.662 5.962 26.515 1.00 41.72 O +ATOM 1487 CB THR A 109 14.279 7.151 29.525 1.00 41.51 C +ATOM 1488 OG1 THR A 109 15.393 6.242 29.602 1.00 46.82 O +ATOM 1489 CG2 THR A 109 13.192 6.190 29.827 1.00 45.06 C +ATOM 1490 NH THR A 109 12.737 9.161 28.735 1.00 0.00 H +ATOM 1491 CH THR A 109 15.169 7.995 27.789 1.00 0.00 H +ATOM 1492 CH THR A 109 14.343 7.953 30.261 1.00 0.00 H +ATOM 1493 OH1 THR A 109 15.471 5.906 30.498 1.00 0.00 H +ATOM 1494 CH21 THR A 109 13.297 5.832 30.851 1.00 0.00 H +ATOM 1495 CH22 THR A 109 12.227 6.684 29.713 1.00 0.00 H +ATOM 1496 CH23 THR A 109 13.251 5.346 29.140 1.00 0.00 H +ATOM 1497 N ILE A 110 12.474 6.201 27.063 1.00 41.53 N +ATOM 1498 CA ILE A 110 11.977 5.262 26.040 1.00 40.68 C +ATOM 1499 C ILE A 110 12.284 5.835 24.648 1.00 39.88 C +ATOM 1500 O ILE A 110 12.678 5.108 23.749 1.00 39.12 O +ATOM 1501 CB ILE A 110 10.451 5.101 26.110 1.00 41.28 C +ATOM 1502 CG1 ILE A 110 9.901 4.867 27.514 1.00 42.93 C +ATOM 1503 CG2 ILE A 110 9.941 4.043 25.116 1.00 42.55 C +ATOM 1504 CD1 ILE A 110 8.312 5.037 27.504 1.00 45.68 C +ATOM 1505 NH ILE A 110 11.810 6.593 27.715 1.00 0.00 H +ATOM 1506 CH ILE A 110 12.460 4.292 26.158 1.00 0.00 H +ATOM 1507 CH ILE A 110 10.033 6.051 25.778 1.00 0.00 H +ATOM 1508 CH13 ILE A 110 10.339 5.591 28.201 1.00 0.00 H +ATOM 1509 CH12 ILE A 110 10.156 3.859 27.841 1.00 0.00 H +ATOM 1510 CH21 ILE A 110 8.857 3.960 25.197 1.00 0.00 H +ATOM 1511 CH22 ILE A 110 10.207 4.339 24.101 1.00 0.00 H +ATOM 1512 CH23 ILE A 110 10.397 3.080 25.344 1.00 0.00 H +ATOM 1513 CH11 ILE A 110 7.922 4.869 28.508 1.00 0.00 H +ATOM 1514 CH12 ILE A 110 8.056 6.045 27.179 1.00 0.00 H +ATOM 1515 CH13 ILE A 110 7.873 4.312 26.818 1.00 0.00 H +ATOM 1516 N ALA A 111 12.059 7.141 24.480 1.00 38.53 N +ATOM 1517 CA ALA A 111 12.097 7.755 23.159 1.00 38.70 C +ATOM 1518 C ALA A 111 13.505 7.666 22.583 1.00 38.76 C +ATOM 1519 O ALA A 111 13.673 7.653 21.362 1.00 39.22 O +ATOM 1520 CB ALA A 111 11.602 9.225 23.194 1.00 37.38 C +ATOM 1521 NH ALA A 111 11.857 7.725 25.279 1.00 0.00 H +ATOM 1522 CH ALA A 111 11.430 7.191 22.507 1.00 0.00 H +ATOM 1523 CH1 ALA A 111 11.646 9.648 22.190 1.00 0.00 H +ATOM 1524 CH2 ALA A 111 10.574 9.254 23.556 1.00 0.00 H +ATOM 1525 CH3 ALA A 111 12.238 9.807 23.861 1.00 0.00 H +ATOM 1526 N LYS A 112 14.507 7.579 23.457 1.00 38.61 N +ATOM 1527 CA LYS A 112 15.891 7.563 23.005 1.00 39.09 C +ATOM 1528 C LYS A 112 16.220 6.354 22.088 1.00 38.02 C +ATOM 1529 O LYS A 112 16.831 6.525 21.054 1.00 37.74 O +ATOM 1530 CB LYS A 112 16.857 7.714 24.200 1.00 40.25 C +ATOM 1531 CG LYS A 112 18.345 7.905 23.819 1.00 43.11 C +ATOM 1532 CD LYS A 112 19.272 7.686 25.042 1.00 50.85 C +ATOM 1533 CE LYS A 112 20.763 7.806 24.667 1.00 51.91 C +ATOM 1534 NZ LYS A 112 21.607 8.008 25.890 1.00 54.33 N +ATOM 1535 NH LYS A 112 14.311 7.523 24.446 1.00 0.00 H +ATOM 1536 CH LYS A 112 16.022 8.455 22.392 1.00 0.00 H +ATOM 1537 CH13 LYS A 112 16.761 6.847 24.853 1.00 0.00 H +ATOM 1538 CH22 LYS A 112 16.534 8.549 24.822 1.00 0.00 H +ATOM 1539 CH13 LYS A 112 18.493 8.911 23.427 1.00 0.00 H +ATOM 1540 CH22 LYS A 112 18.611 7.200 23.031 1.00 0.00 H +ATOM 1541 CH13 LYS A 112 19.083 6.701 25.468 1.00 0.00 H +ATOM 1542 CH22 LYS A 112 19.032 8.417 25.814 1.00 0.00 H +ATOM 1543 CH12 LYS A 112 20.900 8.648 23.988 1.00 0.00 H +ATOM 1544 CH23 LYS A 112 21.082 6.900 24.152 1.00 0.00 H +ATOM 1545 NH1 LYS A 112 22.578 8.084 25.621 1.00 0.00 H +ATOM 1546 NH2 LYS A 112 21.321 8.855 26.361 1.00 0.00 H +ATOM 1547 N SER A 113 15.789 5.150 22.428 1.00 37.56 N +ATOM 1548 CA SER A 113 16.055 4.025 21.526 1.00 37.80 C +ATOM 1549 C SER A 113 15.215 4.001 20.212 1.00 37.99 C +ATOM 1550 O SER A 113 15.737 3.621 19.139 1.00 38.40 O +ATOM 1551 CB SER A 113 15.982 2.688 22.265 1.00 38.30 C +ATOM 1552 OG SER A 113 14.665 2.361 22.677 1.00 37.84 O +ATOM 1553 NH SER A 113 15.287 5.019 23.295 1.00 0.00 H +ATOM 1554 CH SER A 113 17.093 4.135 21.213 1.00 0.00 H +ATOM 1555 CH12 SER A 113 16.637 2.719 23.136 1.00 0.00 H +ATOM 1556 CH23 SER A 113 16.367 1.897 21.622 1.00 0.00 H +ATOM 1557 OH SER A 113 14.673 1.517 23.134 1.00 0.00 H +ATOM 1558 N GLY A 114 13.930 4.387 20.291 1.00 37.75 N +ATOM 1559 CA GLY A 114 13.086 4.516 19.115 1.00 36.78 C +ATOM 1560 C GLY A 114 13.655 5.532 18.157 1.00 37.26 C +ATOM 1561 O GLY A 114 13.541 5.396 16.942 1.00 37.64 O +ATOM 1562 NH GLY A 114 13.521 4.599 21.190 1.00 0.00 H +ATOM 1563 CH13 GLY A 114 12.085 4.824 19.418 1.00 0.00 H +ATOM 1564 CH22 GLY A 114 13.009 3.550 18.616 1.00 0.00 H +ATOM 1565 N THR A 115 14.249 6.581 18.712 1.00 37.82 N +ATOM 1566 CA THR A 115 14.944 7.617 17.922 1.00 38.58 C +ATOM 1567 C THR A 115 16.140 7.097 17.110 1.00 38.71 C +ATOM 1568 O THR A 115 16.217 7.347 15.900 1.00 38.90 O +ATOM 1569 CB THR A 115 15.355 8.807 18.803 1.00 37.50 C +ATOM 1570 OG1 THR A 115 14.194 9.347 19.422 1.00 37.99 O +ATOM 1571 CG2 THR A 115 15.826 9.929 17.943 1.00 39.64 C +ATOM 1572 NH THR A 115 14.237 6.696 19.715 1.00 0.00 H +ATOM 1573 CH THR A 115 14.220 7.998 17.202 1.00 0.00 H +ATOM 1574 CH THR A 115 16.107 8.522 19.539 1.00 0.00 H +ATOM 1575 OH1 THR A 115 14.442 10.092 19.975 1.00 0.00 H +ATOM 1576 CH21 THR A 115 16.117 10.771 18.571 1.00 0.00 H +ATOM 1577 CH22 THR A 115 16.684 9.602 17.355 1.00 0.00 H +ATOM 1578 CH23 THR A 115 15.023 10.236 17.273 1.00 0.00 H +ATOM 1579 N LYS A 116 17.048 6.386 17.780 1.00 39.84 N +ATOM 1580 CA LYS A 116 18.173 5.688 17.126 1.00 41.27 C +ATOM 1581 C LYS A 116 17.695 4.785 15.971 1.00 40.97 C +ATOM 1582 O LYS A 116 18.078 5.007 14.822 1.00 41.47 O +ATOM 1583 CB LYS A 116 19.005 4.904 18.162 1.00 41.92 C +ATOM 1584 CG LYS A 116 20.367 4.281 17.674 1.00 46.16 C +ATOM 1585 CD LYS A 116 21.107 3.626 18.880 1.00 52.74 C +ATOM 1586 CE LYS A 116 22.558 3.176 18.577 1.00 55.51 C +ATOM 1587 NZ LYS A 116 22.664 1.832 17.909 1.00 55.50 N +ATOM 1588 NH LYS A 116 16.985 6.306 18.785 1.00 0.00 H +ATOM 1589 CH LYS A 116 18.823 6.450 16.696 1.00 0.00 H +ATOM 1590 CH13 LYS A 116 18.387 4.118 18.597 1.00 0.00 H +ATOM 1591 CH22 LYS A 116 19.192 5.541 19.027 1.00 0.00 H +ATOM 1592 CH13 LYS A 116 20.992 5.065 17.247 1.00 0.00 H +ATOM 1593 CH22 LYS A 116 20.169 3.524 16.915 1.00 0.00 H +ATOM 1594 CH13 LYS A 116 20.531 2.772 19.236 1.00 0.00 H +ATOM 1595 CH22 LYS A 116 21.112 4.320 19.720 1.00 0.00 H +ATOM 1596 CH12 LYS A 116 23.134 3.166 19.503 1.00 0.00 H +ATOM 1597 CH23 LYS A 116 23.047 3.927 17.957 1.00 0.00 H +ATOM 1598 NH1 LYS A 116 23.636 1.612 17.746 1.00 0.00 H +ATOM 1599 NH2 LYS A 116 22.255 1.126 18.505 1.00 0.00 H +ATOM 1600 N ALA A 117 16.865 3.782 16.282 1.00 40.61 N +ATOM 1601 CA ALA A 117 16.207 2.947 15.261 1.00 39.99 C +ATOM 1602 C ALA A 117 15.554 3.751 14.095 1.00 40.31 C +ATOM 1603 O ALA A 117 15.828 3.464 12.932 1.00 40.16 O +ATOM 1604 CB ALA A 117 15.192 1.991 15.900 1.00 38.94 C +ATOM 1605 NH ALA A 117 16.668 3.572 17.250 1.00 0.00 H +ATOM 1606 CH ALA A 117 16.985 2.326 14.816 1.00 0.00 H +ATOM 1607 CH1 ALA A 117 14.722 1.387 15.124 1.00 0.00 H +ATOM 1608 CH2 ALA A 117 15.703 1.338 16.608 1.00 0.00 H +ATOM 1609 CH3 ALA A 117 14.429 2.567 16.423 1.00 0.00 H +ATOM 1610 N PHE A 118 14.698 4.731 14.402 1.00 39.74 N +ATOM 1611 CA PHE A 118 14.102 5.585 13.366 1.00 40.87 C +ATOM 1612 C PHE A 118 15.195 6.217 12.500 1.00 42.04 C +ATOM 1613 O PHE A 118 15.163 6.151 11.279 1.00 41.51 O +ATOM 1614 CB PHE A 118 13.221 6.692 13.989 1.00 39.61 C +ATOM 1615 CG PHE A 118 12.493 7.563 12.974 1.00 39.44 C +ATOM 1616 CD1 PHE A 118 11.793 7.000 11.889 1.00 38.18 C +ATOM 1617 CD2 PHE A 118 12.476 8.938 13.115 1.00 37.96 C +ATOM 1618 CE1 PHE A 118 11.073 7.799 10.968 1.00 38.52 C +ATOM 1619 CE2 PHE A 118 11.769 9.754 12.186 1.00 40.61 C +ATOM 1620 CZ PHE A 118 11.073 9.173 11.107 1.00 36.94 C +ATOM 1621 NH PHE A 118 14.447 4.899 15.366 1.00 0.00 H +ATOM 1622 CH PHE A 118 13.474 4.964 12.728 1.00 0.00 H +ATOM 1623 CH13 PHE A 118 13.835 7.323 14.632 1.00 0.00 H +ATOM 1624 CH22 PHE A 118 12.494 6.238 14.663 1.00 0.00 H +ATOM 1625 CH1 PHE A 118 11.796 5.930 11.741 1.00 0.00 H +ATOM 1626 CH2 PHE A 118 13.002 9.403 13.935 1.00 0.00 H +ATOM 1627 CH1 PHE A 118 10.527 7.333 10.161 1.00 0.00 H +ATOM 1628 CH2 PHE A 118 11.763 10.827 12.305 1.00 0.00 H +ATOM 1629 CH PHE A 118 10.544 9.788 10.394 1.00 0.00 H +ATOM 1630 N MET A 119 16.183 6.823 13.145 1.00 44.51 N +ATOM 1631 CA MET A 119 17.225 7.512 12.401 1.00 46.29 C +ATOM 1632 C MET A 119 18.017 6.580 11.507 1.00 46.77 C +ATOM 1633 O MET A 119 18.239 6.888 10.339 1.00 45.60 O +ATOM 1634 CB MET A 119 18.047 8.438 13.304 1.00 46.66 C +ATOM 1635 CG MET A 119 17.406 9.804 13.159 1.00 50.62 C +ATOM 1636 SD MET A 119 17.851 11.068 14.259 1.00 63.04 S +ATOM 1637 CE MET A 119 18.896 12.204 13.031 1.00 62.29 C +ATOM 1638 NH MET A 119 16.212 6.806 14.154 1.00 0.00 H +ATOM 1639 CH MET A 119 16.695 8.177 11.719 1.00 0.00 H +ATOM 1640 CH13 MET A 119 19.074 8.480 12.940 1.00 0.00 H +ATOM 1641 CH22 MET A 119 17.959 8.105 14.338 1.00 0.00 H +ATOM 1642 CH12 MET A 119 16.322 9.691 13.168 1.00 0.00 H +ATOM 1643 CH23 MET A 119 17.547 10.156 12.137 1.00 0.00 H +ATOM 1644 CH1 MET A 119 19.267 13.076 13.569 1.00 0.00 H +ATOM 1645 CH2 MET A 119 19.738 11.635 12.637 1.00 0.00 H +ATOM 1646 CH3 MET A 119 18.261 12.529 12.207 1.00 0.00 H +ATOM 1647 N GLU A 120 18.338 5.404 12.039 1.00 48.08 N +ATOM 1648 CA GLU A 120 18.941 4.316 11.259 1.00 49.45 C +ATOM 1649 C GLU A 120 18.115 3.858 10.068 1.00 49.36 C +ATOM 1650 O GLU A 120 18.674 3.618 8.994 1.00 50.17 O +ATOM 1651 CB GLU A 120 19.237 3.104 12.146 1.00 49.37 C +ATOM 1652 CG GLU A 120 20.403 3.337 13.075 1.00 53.34 C +ATOM 1653 CD GLU A 120 20.806 2.092 13.835 1.00 59.11 C +ATOM 1654 OE1 GLU A 120 19.956 1.164 14.024 1.00 60.53 O +ATOM 1655 OE2 GLU A 120 21.989 2.052 14.246 1.00 62.71 O +ATOM 1656 NH GLU A 120 18.169 5.230 13.019 1.00 0.00 H +ATOM 1657 CH GLU A 120 19.894 4.679 10.875 1.00 0.00 H +ATOM 1658 CH13 GLU A 120 19.442 2.237 11.518 1.00 0.00 H +ATOM 1659 CH22 GLU A 120 18.351 2.858 12.731 1.00 0.00 H +ATOM 1660 CH13 GLU A 120 20.150 4.127 13.782 1.00 0.00 H +ATOM 1661 CH22 GLU A 120 21.255 3.703 12.502 1.00 0.00 H +ATOM 1662 OH2 GLU A 120 22.139 1.226 14.711 1.00 0.00 H +ATOM 1663 N ALA A 121 16.806 3.683 10.268 1.00 49.32 N +ATOM 1664 CA ALA A 121 15.901 3.220 9.202 1.00 48.31 C +ATOM 1665 C ALA A 121 15.781 4.219 8.064 1.00 48.20 C +ATOM 1666 O ALA A 121 15.660 3.790 6.926 1.00 48.01 O +ATOM 1667 CB ALA A 121 14.557 2.900 9.742 1.00 47.98 C +ATOM 1668 NH ALA A 121 16.404 3.870 11.176 1.00 0.00 H +ATOM 1669 CH ALA A 121 16.319 2.301 8.791 1.00 0.00 H +ATOM 1670 CH1 ALA A 121 13.911 2.561 8.932 1.00 0.00 H +ATOM 1671 CH2 ALA A 121 14.644 2.113 10.491 1.00 0.00 H +ATOM 1672 CH3 ALA A 121 14.127 3.791 10.200 1.00 0.00 H +ATOM 1673 N LEU A 122 15.806 5.530 8.363 1.00 48.23 N +ATOM 1674 CA LEU A 122 15.781 6.593 7.332 1.00 49.03 C +ATOM 1675 C LEU A 122 16.982 6.557 6.366 1.00 50.76 C +ATOM 1676 O LEU A 122 16.827 6.812 5.159 1.00 51.53 O +ATOM 1677 CB LEU A 122 15.645 7.979 7.938 1.00 48.10 C +ATOM 1678 CG LEU A 122 14.347 8.249 8.709 1.00 45.67 C +ATOM 1679 CD1 LEU A 122 14.496 9.519 9.463 1.00 43.35 C +ATOM 1680 CD2 LEU A 122 13.141 8.318 7.801 1.00 42.43 C +ATOM 1681 NH LEU A 122 15.844 5.827 9.328 1.00 0.00 H +ATOM 1682 CH LEU A 122 14.888 6.425 6.729 1.00 0.00 H +ATOM 1683 CH13 LEU A 122 15.760 8.727 7.154 1.00 0.00 H +ATOM 1684 CH22 LEU A 122 16.497 8.172 8.590 1.00 0.00 H +ATOM 1685 CH LEU A 122 14.195 7.440 9.423 1.00 0.00 H +ATOM 1686 CH11 LEU A 122 13.579 9.723 10.016 1.00 0.00 H +ATOM 1687 CH12 LEU A 122 15.329 9.432 10.160 1.00 0.00 H +ATOM 1688 CH13 LEU A 122 14.689 10.335 8.767 1.00 0.00 H +ATOM 1689 CH21 LEU A 122 12.248 8.511 8.396 1.00 0.00 H +ATOM 1690 CH22 LEU A 122 13.276 9.122 7.078 1.00 0.00 H +ATOM 1691 CH23 LEU A 122 13.028 7.371 7.274 1.00 0.00 H +ATOM 1692 N GLN A 123 18.160 6.220 6.889 1.00 52.48 N +ATOM 1693 CA GLN A 123 19.288 5.803 6.058 1.00 54.19 C +ATOM 1694 C GLN A 123 19.227 4.287 5.850 1.00 53.87 C +ATOM 1695 O GLN A 123 19.704 3.496 6.666 1.00 55.90 O +ATOM 1696 CB GLN A 123 20.591 6.207 6.709 1.00 55.01 C +ATOM 1697 CG GLN A 123 20.411 7.331 7.673 1.00 61.17 C +ATOM 1698 CD GLN A 123 21.740 7.846 8.175 1.00 69.11 C +ATOM 1699 OE1 GLN A 123 22.317 7.267 9.116 1.00 71.73 O +ATOM 1700 NE2 GLN A 123 22.244 8.929 7.550 1.00 69.59 N +ATOM 1701 NH GLN A 123 18.295 6.248 7.890 1.00 0.00 H +ATOM 1702 CH GLN A 123 19.212 6.295 5.088 1.00 0.00 H +ATOM 1703 CH13 GLN A 123 21.305 6.500 5.939 1.00 0.00 H +ATOM 1704 CH22 GLN A 123 21.018 5.349 7.228 1.00 0.00 H +ATOM 1705 CH13 GLN A 123 19.811 6.992 8.517 1.00 0.00 H +ATOM 1706 CH22 GLN A 123 19.868 8.142 7.188 1.00 0.00 H +ATOM 1707 NH21 GLN A 123 23.129 9.316 7.845 1.00 0.00 H +ATOM 1708 NH22 GLN A 123 21.736 9.354 6.787 1.00 0.00 H +ATOM 1709 N ALA A 124 18.627 3.896 4.740 1.00 52.84 N +ATOM 1710 CA ALA A 124 18.224 2.536 4.426 1.00 51.66 C +ATOM 1711 C ALA A 124 16.955 2.832 3.655 1.00 50.81 C +ATOM 1712 O ALA A 124 16.317 1.947 3.100 1.00 51.36 O +ATOM 1713 CB ALA A 124 17.941 1.676 5.696 1.00 51.55 C +ATOM 1714 NH ALA A 124 18.410 4.569 4.019 1.00 0.00 H +ATOM 1715 CH ALA A 124 18.962 2.051 3.786 1.00 0.00 H +ATOM 1716 CH1 ALA A 124 17.644 0.671 5.396 1.00 0.00 H +ATOM 1717 CH2 ALA A 124 18.842 1.621 6.307 1.00 0.00 H +ATOM 1718 CH3 ALA A 124 17.138 2.134 6.274 1.00 0.00 H +ATOM 1719 N GLY A 125 16.615 4.122 3.625 1.00 49.72 N +ATOM 1720 CA GLY A 125 15.511 4.647 2.848 1.00 48.19 C +ATOM 1721 C GLY A 125 14.109 4.295 3.317 1.00 47.27 C +ATOM 1722 O GLY A 125 13.240 3.995 2.477 1.00 47.91 O +ATOM 1723 NH GLY A 125 17.139 4.795 4.165 1.00 0.00 H +ATOM 1724 CH13 GLY A 125 15.628 4.343 1.808 1.00 0.00 H +ATOM 1725 CH22 GLY A 125 15.604 5.731 2.779 1.00 0.00 H +ATOM 1726 N ALA A 126 13.883 4.281 4.637 1.00 45.18 N +ATOM 1727 CA ALA A 126 12.528 4.377 5.182 1.00 43.66 C +ATOM 1728 C ALA A 126 12.179 5.862 5.061 1.00 42.81 C +ATOM 1729 O ALA A 126 13.064 6.701 4.796 1.00 42.48 O +ATOM 1730 CB ALA A 126 12.501 3.949 6.596 1.00 43.11 C +ATOM 1731 NH ALA A 126 14.657 4.203 5.281 1.00 0.00 H +ATOM 1732 CH ALA A 126 11.838 3.776 4.590 1.00 0.00 H +ATOM 1733 CH1 ALA A 126 11.484 4.028 6.981 1.00 0.00 H +ATOM 1734 CH2 ALA A 126 12.837 2.915 6.670 1.00 0.00 H +ATOM 1735 CH3 ALA A 126 13.162 4.588 7.182 1.00 0.00 H +ATOM 1736 N ASP A 127 10.914 6.222 5.195 1.00 41.76 N +ATOM 1737 CA ASP A 127 10.629 7.660 5.095 1.00 41.45 C +ATOM 1738 C ASP A 127 9.960 8.154 6.380 1.00 39.70 C +ATOM 1739 O ASP A 127 9.566 7.351 7.244 1.00 39.42 O +ATOM 1740 CB ASP A 127 9.804 7.990 3.839 1.00 41.47 C +ATOM 1741 CG ASP A 127 8.400 7.550 3.987 1.00 43.63 C +ATOM 1742 OD1 ASP A 127 8.200 6.324 3.978 1.00 50.71 O +ATOM 1743 OD2 ASP A 127 7.455 8.309 4.241 1.00 44.27 O +ATOM 1744 NH ASP A 127 10.204 5.522 5.357 1.00 0.00 H +ATOM 1745 CH ASP A 127 11.584 8.177 5.004 1.00 0.00 H +ATOM 1746 CH13 ASP A 127 10.249 7.499 2.973 1.00 0.00 H +ATOM 1747 CH22 ASP A 127 9.830 9.065 3.660 1.00 0.00 H +ATOM 1748 OH2 ASP A 127 6.641 7.802 4.290 1.00 0.00 H +ATOM 1749 N ILE A 128 9.827 9.471 6.497 1.00 38.60 N +ATOM 1750 CA ILE A 128 9.325 10.073 7.728 1.00 37.06 C +ATOM 1751 C ILE A 128 7.961 9.525 8.136 1.00 36.34 C +ATOM 1752 O ILE A 128 7.681 9.445 9.335 1.00 36.12 O +ATOM 1753 CB ILE A 128 9.385 11.642 7.682 1.00 37.84 C +ATOM 1754 CG1 ILE A 128 10.835 12.117 7.893 1.00 36.48 C +ATOM 1755 CG2 ILE A 128 8.434 12.311 8.730 1.00 35.42 C +ATOM 1756 CD1 ILE A 128 11.138 13.485 7.280 1.00 38.70 C +ATOM 1757 NH ILE A 128 10.075 10.074 5.726 1.00 0.00 H +ATOM 1758 CH ILE A 128 10.017 9.770 8.514 1.00 0.00 H +ATOM 1759 CH ILE A 128 9.068 11.961 6.689 1.00 0.00 H +ATOM 1760 CH13 ILE A 128 11.521 11.377 7.482 1.00 0.00 H +ATOM 1761 CH12 ILE A 128 11.055 12.142 8.960 1.00 0.00 H +ATOM 1762 CH21 ILE A 128 8.515 13.395 8.655 1.00 0.00 H +ATOM 1763 CH22 ILE A 128 7.405 12.010 8.532 1.00 0.00 H +ATOM 1764 CH23 ILE A 128 8.718 11.995 9.734 1.00 0.00 H +ATOM 1765 CH11 ILE A 128 12.178 13.747 7.472 1.00 0.00 H +ATOM 1766 CH12 ILE A 128 10.966 13.448 6.204 1.00 0.00 H +ATOM 1767 CH13 ILE A 128 10.486 14.236 7.726 1.00 0.00 H +ATOM 1768 N SER A 129 7.138 9.097 7.163 1.00 35.63 N +ATOM 1769 CA SER A 129 5.765 8.633 7.485 1.00 35.39 C +ATOM 1770 C SER A 129 5.733 7.422 8.408 1.00 34.94 C +ATOM 1771 O SER A 129 4.713 7.157 9.023 1.00 34.82 O +ATOM 1772 CB SER A 129 4.894 8.397 6.242 1.00 34.45 C +ATOM 1773 OG SER A 129 5.275 7.233 5.546 1.00 35.73 O +ATOM 1774 NH SER A 129 7.452 9.089 6.203 1.00 0.00 H +ATOM 1775 CH SER A 129 5.292 9.446 8.036 1.00 0.00 H +ATOM 1776 CH12 SER A 129 4.969 9.258 5.578 1.00 0.00 H +ATOM 1777 CH23 SER A 129 3.849 8.315 6.542 1.00 0.00 H +ATOM 1778 OH SER A 129 4.710 7.119 4.778 1.00 0.00 H +ATOM 1779 N MET A 130 6.878 6.736 8.533 1.00 35.14 N +ATOM 1780 CA MET A 130 7.027 5.523 9.334 1.00 35.17 C +ATOM 1781 C MET A 130 7.434 5.740 10.801 1.00 34.33 C +ATOM 1782 O MET A 130 7.577 4.779 11.583 1.00 33.72 O +ATOM 1783 CB MET A 130 7.989 4.565 8.616 1.00 36.01 C +ATOM 1784 CG MET A 130 7.387 4.013 7.315 1.00 38.56 C +ATOM 1785 SD MET A 130 8.637 3.523 6.122 1.00 45.53 S +ATOM 1786 CE MET A 130 9.209 2.026 6.921 1.00 45.10 C +ATOM 1787 NH MET A 130 7.710 7.051 8.055 1.00 0.00 H +ATOM 1788 CH MET A 130 6.052 5.035 9.348 1.00 0.00 H +ATOM 1789 CH13 MET A 130 8.239 3.737 9.280 1.00 0.00 H +ATOM 1790 CH22 MET A 130 8.920 5.086 8.392 1.00 0.00 H +ATOM 1791 CH12 MET A 130 6.736 4.765 6.869 1.00 0.00 H +ATOM 1792 CH23 MET A 130 6.751 3.158 7.544 1.00 0.00 H +ATOM 1793 CH1 MET A 130 9.998 1.572 6.321 1.00 0.00 H +ATOM 1794 CH2 MET A 130 9.599 2.267 7.910 1.00 0.00 H +ATOM 1795 CH3 MET A 130 8.379 1.326 7.019 1.00 0.00 H +ATOM 1796 N ILE A 131 7.584 7.012 11.170 1.00 33.86 N +ATOM 1797 CA ILE A 131 7.971 7.433 12.535 1.00 33.03 C +ATOM 1798 C ILE A 131 7.225 6.710 13.655 1.00 33.54 C +ATOM 1799 O ILE A 131 7.817 6.403 14.697 1.00 32.27 O +ATOM 1800 CB ILE A 131 7.853 9.011 12.653 1.00 31.59 C +ATOM 1801 CG1 ILE A 131 8.514 9.535 13.919 1.00 27.70 C +ATOM 1802 CG2 ILE A 131 6.411 9.439 12.469 1.00 31.14 C +ATOM 1803 CD1 ILE A 131 8.514 11.148 14.089 1.00 23.33 C +ATOM 1804 NH ILE A 131 7.431 7.753 10.501 1.00 0.00 H +ATOM 1805 CH ILE A 131 9.027 7.188 12.652 1.00 0.00 H +ATOM 1806 CH ILE A 131 8.411 9.428 11.815 1.00 0.00 H +ATOM 1807 CH13 ILE A 131 9.539 9.168 13.969 1.00 0.00 H +ATOM 1808 CH12 ILE A 131 8.038 9.081 14.788 1.00 0.00 H +ATOM 1809 CH21 ILE A 131 6.340 10.524 12.552 1.00 0.00 H +ATOM 1810 CH22 ILE A 131 6.061 9.126 11.485 1.00 0.00 H +ATOM 1811 CH23 ILE A 131 5.793 8.975 13.238 1.00 0.00 H +ATOM 1812 CH11 ILE A 131 9.008 11.415 15.023 1.00 0.00 H +ATOM 1813 CH12 ILE A 131 9.047 11.602 13.253 1.00 0.00 H +ATOM 1814 CH13 ILE A 131 7.487 11.512 14.105 1.00 0.00 H +ATOM 1815 N GLY A 132 5.940 6.411 13.397 1.00 35.74 N +ATOM 1816 CA GLY A 132 5.029 5.773 14.338 1.00 38.01 C +ATOM 1817 C GLY A 132 5.444 4.381 14.811 1.00 40.28 C +ATOM 1818 O GLY A 132 5.184 4.004 15.981 1.00 40.86 O +ATOM 1819 NH GLY A 132 5.542 6.630 12.495 1.00 0.00 H +ATOM 1820 CH13 GLY A 132 4.034 5.722 13.897 1.00 0.00 H +ATOM 1821 CH22 GLY A 132 4.893 6.422 15.203 1.00 0.00 H +ATOM 1822 N GLN A 133 6.065 3.614 13.906 1.00 41.28 N +ATOM 1823 CA GLN A 133 6.602 2.274 14.225 1.00 42.85 C +ATOM 1824 C GLN A 133 7.788 2.307 15.168 1.00 41.98 C +ATOM 1825 O GLN A 133 8.282 1.272 15.568 1.00 42.89 O +ATOM 1826 CB GLN A 133 7.036 1.557 12.956 1.00 43.35 C +ATOM 1827 CG GLN A 133 5.839 1.301 12.015 1.00 48.85 C +ATOM 1828 CD GLN A 133 6.249 0.726 10.681 1.00 52.68 C +ATOM 1829 OE1 GLN A 133 6.698 -0.427 10.612 1.00 54.82 O +ATOM 1830 NE2 GLN A 133 6.088 1.519 9.608 1.00 53.45 N +ATOM 1831 NH GLN A 133 6.183 3.945 12.959 1.00 0.00 H +ATOM 1832 CH GLN A 133 5.809 1.691 14.693 1.00 0.00 H +ATOM 1833 CH13 GLN A 133 7.502 0.607 13.217 1.00 0.00 H +ATOM 1834 CH22 GLN A 133 7.783 2.158 12.437 1.00 0.00 H +ATOM 1835 CH13 GLN A 133 5.297 2.233 11.856 1.00 0.00 H +ATOM 1836 CH22 GLN A 133 5.135 0.624 12.500 1.00 0.00 H +ATOM 1837 NH21 GLN A 133 6.346 1.185 8.690 1.00 0.00 H +ATOM 1838 NH22 GLN A 133 5.709 2.449 9.719 1.00 0.00 H +ATOM 1839 N PHE A 134 8.258 3.502 15.493 1.00 41.17 N +ATOM 1840 CA PHE A 134 9.438 3.643 16.309 1.00 39.76 C +ATOM 1841 C PHE A 134 9.119 4.326 17.657 1.00 39.58 C +ATOM 1842 O PHE A 134 10.035 4.700 18.414 1.00 39.02 O +ATOM 1843 CB PHE A 134 10.524 4.381 15.516 1.00 39.73 C +ATOM 1844 CG PHE A 134 10.922 3.696 14.193 1.00 39.75 C +ATOM 1845 CD1 PHE A 134 11.938 2.718 14.162 1.00 40.00 C +ATOM 1846 CD2 PHE A 134 10.302 4.048 12.986 1.00 38.50 C +ATOM 1847 CE1 PHE A 134 12.307 2.108 12.952 1.00 38.00 C +ATOM 1848 CE2 PHE A 134 10.650 3.430 11.778 1.00 36.78 C +ATOM 1849 CZ PHE A 134 11.648 2.467 11.765 1.00 37.75 C +ATOM 1850 NH PHE A 134 7.788 4.335 15.168 1.00 0.00 H +ATOM 1851 CH PHE A 134 9.811 2.642 16.526 1.00 0.00 H +ATOM 1852 CH13 PHE A 134 11.409 4.501 16.141 1.00 0.00 H +ATOM 1853 CH22 PHE A 134 10.192 5.399 15.310 1.00 0.00 H +ATOM 1854 CH1 PHE A 134 12.440 2.432 15.074 1.00 0.00 H +ATOM 1855 CH2 PHE A 134 9.538 4.811 12.974 1.00 0.00 H +ATOM 1856 CH1 PHE A 134 13.093 1.368 12.938 1.00 0.00 H +ATOM 1857 CH2 PHE A 134 10.142 3.704 10.865 1.00 0.00 H +ATOM 1858 CH PHE A 134 11.917 1.992 10.833 1.00 0.00 H +ATOM 1859 N GLY A 135 7.813 4.465 17.954 1.00 39.23 N +ATOM 1860 CA GLY A 135 7.329 5.006 19.231 1.00 38.44 C +ATOM 1861 C GLY A 135 7.591 6.497 19.459 1.00 37.81 C +ATOM 1862 O GLY A 135 7.398 7.044 20.561 1.00 39.35 O +ATOM 1863 NH GLY A 135 7.110 4.191 17.282 1.00 0.00 H +ATOM 1864 CH13 GLY A 135 7.763 4.435 20.052 1.00 0.00 H +ATOM 1865 CH22 GLY A 135 6.261 4.810 19.323 1.00 0.00 H +ATOM 1866 N VAL A 136 8.024 7.180 18.410 1.00 36.35 N +ATOM 1867 CA VAL A 136 8.331 8.608 18.506 1.00 34.20 C +ATOM 1868 C VAL A 136 7.416 9.483 17.592 1.00 33.52 C +ATOM 1869 O VAL A 136 7.806 10.578 17.177 1.00 33.32 O +ATOM 1870 CB VAL A 136 9.837 8.844 18.221 1.00 34.04 C +ATOM 1871 CG1 VAL A 136 10.664 8.339 19.383 1.00 32.79 C +ATOM 1872 CG2 VAL A 136 10.270 8.158 16.933 1.00 32.14 C +ATOM 1873 NH VAL A 136 8.148 6.716 17.522 1.00 0.00 H +ATOM 1874 CH VAL A 136 8.145 8.911 19.536 1.00 0.00 H +ATOM 1875 CH VAL A 136 10.006 9.916 18.116 1.00 0.00 H +ATOM 1876 CH11 VAL A 136 11.721 8.507 19.178 1.00 0.00 H +ATOM 1877 CH12 VAL A 136 10.381 8.873 20.290 1.00 0.00 H +ATOM 1878 CH13 VAL A 136 10.486 7.272 19.520 1.00 0.00 H +ATOM 1879 CH21 VAL A 136 11.330 8.342 16.761 1.00 0.00 H +ATOM 1880 CH22 VAL A 136 10.097 7.085 17.016 1.00 0.00 H +ATOM 1881 CH23 VAL A 136 9.693 8.555 16.098 1.00 0.00 H +ATOM 1882 N GLY A 137 6.217 8.979 17.268 1.00 31.74 N +ATOM 1883 CA GLY A 137 5.338 9.649 16.355 1.00 31.56 C +ATOM 1884 C GLY A 137 4.870 10.999 16.854 1.00 32.13 C +ATOM 1885 O GLY A 137 4.488 11.812 16.050 1.00 33.24 O +ATOM 1886 NH GLY A 137 5.911 8.104 17.670 1.00 0.00 H +ATOM 1887 CH13 GLY A 137 4.473 9.017 16.156 1.00 0.00 H +ATOM 1888 CH22 GLY A 137 5.839 9.772 15.395 1.00 0.00 H +ATOM 1889 N PHE A 138 4.881 11.233 18.164 1.00 31.80 N +ATOM 1890 CA PHE A 138 4.594 12.553 18.727 1.00 32.13 C +ATOM 1891 C PHE A 138 5.379 13.679 18.067 1.00 31.74 C +ATOM 1892 O PHE A 138 4.839 14.748 17.822 1.00 32.69 O +ATOM 1893 CB PHE A 138 4.805 12.603 20.262 1.00 31.21 C +ATOM 1894 CG PHE A 138 4.730 14.010 20.833 1.00 30.30 C +ATOM 1895 CD1 PHE A 138 3.473 14.667 20.982 1.00 30.40 C +ATOM 1896 CD2 PHE A 138 5.899 14.705 21.159 1.00 28.08 C +ATOM 1897 CE1 PHE A 138 3.386 15.978 21.463 1.00 28.19 C +ATOM 1898 CE2 PHE A 138 5.823 16.040 21.651 1.00 29.52 C +ATOM 1899 CZ PHE A 138 4.564 16.672 21.797 1.00 28.63 C +ATOM 1900 NH PHE A 138 5.093 10.485 18.809 1.00 0.00 H +ATOM 1901 CH PHE A 138 3.538 12.753 18.545 1.00 0.00 H +ATOM 1902 CH13 PHE A 138 5.771 12.163 20.509 1.00 0.00 H +ATOM 1903 CH22 PHE A 138 4.061 11.974 20.750 1.00 0.00 H +ATOM 1904 CH1 PHE A 138 2.560 14.152 20.721 1.00 0.00 H +ATOM 1905 CH2 PHE A 138 6.861 14.230 21.038 1.00 0.00 H +ATOM 1906 CH1 PHE A 138 2.421 16.449 21.575 1.00 0.00 H +ATOM 1907 CH2 PHE A 138 6.726 16.571 21.913 1.00 0.00 H +ATOM 1908 CH PHE A 138 4.508 17.686 22.164 1.00 0.00 H +ATOM 1909 N TYR A 139 6.652 13.461 17.768 1.00 32.09 N +ATOM 1910 CA TYR A 139 7.449 14.544 17.182 1.00 30.92 C +ATOM 1911 C TYR A 139 7.086 14.910 15.726 1.00 30.88 C +ATOM 1912 O TYR A 139 7.455 15.996 15.224 1.00 29.92 O +ATOM 1913 CB TYR A 139 8.917 14.253 17.362 1.00 32.19 C +ATOM 1914 CG TYR A 139 9.323 14.169 18.835 1.00 32.62 C +ATOM 1915 CD1 TYR A 139 9.474 15.342 19.588 1.00 35.11 C +ATOM 1916 CD2 TYR A 139 9.546 12.923 19.478 1.00 30.82 C +ATOM 1917 CE1 TYR A 139 9.826 15.293 20.955 1.00 35.69 C +ATOM 1918 CE2 TYR A 139 9.897 12.867 20.832 1.00 32.70 C +ATOM 1919 CZ TYR A 139 10.052 14.061 21.555 1.00 35.18 C +ATOM 1920 OH TYR A 139 10.408 14.067 22.882 1.00 40.28 O +ATOM 1921 NH TYR A 139 7.064 12.556 17.944 1.00 0.00 H +ATOM 1922 CH TYR A 139 7.240 15.432 17.779 1.00 0.00 H +ATOM 1923 CH13 TYR A 139 9.503 15.028 16.868 1.00 0.00 H +ATOM 1924 CH22 TYR A 139 9.164 13.315 16.864 1.00 0.00 H +ATOM 1925 CH1 TYR A 139 9.321 16.305 19.124 1.00 0.00 H +ATOM 1926 CH2 TYR A 139 9.445 12.003 18.922 1.00 0.00 H +ATOM 1927 CH1 TYR A 139 9.917 16.207 21.522 1.00 0.00 H +ATOM 1928 CH2 TYR A 139 10.046 11.911 21.312 1.00 0.00 H +ATOM 1929 OH TYR A 139 10.536 13.165 23.183 1.00 0.00 H +ATOM 1930 N SER A 140 6.310 14.050 15.064 1.00 29.44 N +ATOM 1931 CA SER A 140 5.746 14.402 13.754 1.00 28.96 C +ATOM 1932 C SER A 140 4.885 15.658 13.824 1.00 29.50 C +ATOM 1933 O SER A 140 4.613 16.282 12.795 1.00 29.53 O +ATOM 1934 CB SER A 140 4.901 13.256 13.184 1.00 29.49 C +ATOM 1935 OG SER A 140 3.707 13.109 13.915 1.00 24.45 O +ATOM 1936 NH SER A 140 6.104 13.145 15.463 1.00 0.00 H +ATOM 1937 CH SER A 140 6.571 14.592 13.067 1.00 0.00 H +ATOM 1938 CH12 SER A 140 5.471 12.328 13.229 1.00 0.00 H +ATOM 1939 CH23 SER A 140 4.664 13.464 12.140 1.00 0.00 H +ATOM 1940 OH SER A 140 3.191 12.389 13.545 1.00 0.00 H +ATOM 1941 N ALA A 141 4.461 16.024 15.047 1.00 29.93 N +ATOM 1942 CA ALA A 141 3.787 17.300 15.294 1.00 30.18 C +ATOM 1943 C ALA A 141 4.602 18.478 14.777 1.00 30.74 C +ATOM 1944 O ALA A 141 4.014 19.461 14.322 1.00 31.95 O +ATOM 1945 CB ALA A 141 3.453 17.489 16.787 1.00 29.87 C +ATOM 1946 NH ALA A 141 4.604 15.410 15.836 1.00 0.00 H +ATOM 1947 CH ALA A 141 2.845 17.286 14.746 1.00 0.00 H +ATOM 1948 CH1 ALA A 141 2.954 18.447 16.930 1.00 0.00 H +ATOM 1949 CH2 ALA A 141 2.796 16.685 17.117 1.00 0.00 H +ATOM 1950 CH3 ALA A 141 4.373 17.469 17.371 1.00 0.00 H +ATOM 1951 N TYR A 142 5.935 18.362 14.791 1.00 30.08 N +ATOM 1952 CA TYR A 142 6.815 19.449 14.340 1.00 29.72 C +ATOM 1953 C TYR A 142 6.927 19.618 12.810 1.00 29.55 C +ATOM 1954 O TYR A 142 7.618 20.534 12.303 1.00 28.78 O +ATOM 1955 CB TYR A 142 8.215 19.371 15.043 1.00 29.68 C +ATOM 1956 CG TYR A 142 8.073 19.755 16.481 1.00 30.15 C +ATOM 1957 CD1 TYR A 142 8.052 21.118 16.853 1.00 30.20 C +ATOM 1958 CD2 TYR A 142 7.795 18.785 17.458 1.00 29.63 C +ATOM 1959 CE1 TYR A 142 7.866 21.493 18.184 1.00 27.47 C +ATOM 1960 CE2 TYR A 142 7.579 19.147 18.773 1.00 26.81 C +ATOM 1961 CZ TYR A 142 7.609 20.503 19.123 1.00 28.08 C +ATOM 1962 OH TYR A 142 7.374 20.882 20.429 1.00 27.06 O +ATOM 1963 NH TYR A 142 6.364 17.508 15.118 1.00 0.00 H +ATOM 1964 CH TYR A 142 6.355 20.368 14.703 1.00 0.00 H +ATOM 1965 CH13 TYR A 142 8.907 20.055 14.551 1.00 0.00 H +ATOM 1966 CH22 TYR A 142 8.599 18.353 14.975 1.00 0.00 H +ATOM 1967 CH1 TYR A 142 8.181 21.884 16.103 1.00 0.00 H +ATOM 1968 CH2 TYR A 142 7.748 17.741 17.185 1.00 0.00 H +ATOM 1969 CH1 TYR A 142 7.923 22.534 18.465 1.00 0.00 H +ATOM 1970 CH2 TYR A 142 7.390 18.388 19.518 1.00 0.00 H +ATOM 1971 OH TYR A 142 7.212 20.102 20.965 1.00 0.00 H +ATOM 1972 N LEU A 143 6.263 18.723 12.085 1.00 28.62 N +ATOM 1973 CA LEU A 143 6.073 18.895 10.639 1.00 28.30 C +ATOM 1974 C LEU A 143 5.178 20.103 10.353 1.00 27.70 C +ATOM 1975 O LEU A 143 5.355 20.811 9.344 1.00 26.70 O +ATOM 1976 CB LEU A 143 5.476 17.630 10.015 1.00 28.25 C +ATOM 1977 CG LEU A 143 6.259 16.319 10.044 1.00 27.87 C +ATOM 1978 CD1 LEU A 143 5.314 15.213 9.658 1.00 30.32 C +ATOM 1979 CD2 LEU A 143 7.510 16.338 9.077 1.00 26.25 C +ATOM 1980 NH LEU A 143 5.876 17.902 12.527 1.00 0.00 H +ATOM 1981 CH LEU A 143 7.047 19.075 10.184 1.00 0.00 H +ATOM 1982 CH13 LEU A 143 5.185 17.846 8.987 1.00 0.00 H +ATOM 1983 CH22 LEU A 143 4.486 17.460 10.438 1.00 0.00 H +ATOM 1984 CH LEU A 143 6.607 16.142 11.062 1.00 0.00 H +ATOM 1985 CH11 LEU A 143 5.844 14.261 9.669 1.00 0.00 H +ATOM 1986 CH12 LEU A 143 4.487 15.176 10.368 1.00 0.00 H +ATOM 1987 CH13 LEU A 143 4.925 15.400 8.657 1.00 0.00 H +ATOM 1988 CH21 LEU A 143 8.031 15.382 9.137 1.00 0.00 H +ATOM 1989 CH22 LEU A 143 7.176 16.506 8.053 1.00 0.00 H +ATOM 1990 CH23 LEU A 143 8.187 17.139 9.374 1.00 0.00 H +ATOM 1991 N VAL A 144 4.196 20.320 11.228 1.00 28.54 N +ATOM 1992 CA VAL A 144 3.178 21.348 10.993 1.00 28.52 C +ATOM 1993 C VAL A 144 3.108 22.476 12.045 1.00 29.39 C +ATOM 1994 O VAL A 144 2.566 23.543 11.739 1.00 29.28 O +ATOM 1995 CB VAL A 144 1.757 20.741 10.780 1.00 28.95 C +ATOM 1996 CG1 VAL A 144 1.706 19.750 9.558 1.00 25.57 C +ATOM 1997 CG2 VAL A 144 1.233 20.104 12.041 1.00 27.53 C +ATOM 1998 NH VAL A 144 4.143 19.771 12.074 1.00 0.00 H +ATOM 1999 CH VAL A 144 3.445 21.829 10.052 1.00 0.00 H +ATOM 2000 CH VAL A 144 1.090 21.570 10.543 1.00 0.00 H +ATOM 2001 CH11 VAL A 144 0.696 19.355 9.452 1.00 0.00 H +ATOM 2002 CH12 VAL A 144 1.985 20.280 8.648 1.00 0.00 H +ATOM 2003 CH13 VAL A 144 2.401 18.928 9.727 1.00 0.00 H +ATOM 2004 CH21 VAL A 144 0.241 19.692 11.855 1.00 0.00 H +ATOM 2005 CH22 VAL A 144 1.906 19.305 12.352 1.00 0.00 H +ATOM 2006 CH23 VAL A 144 1.172 20.854 12.830 1.00 0.00 H +ATOM 2007 N ALA A 145 3.628 22.227 13.263 1.00 28.78 N +ATOM 2008 CA ALA A 145 3.543 23.142 14.412 1.00 28.39 C +ATOM 2009 C ALA A 145 4.838 23.854 14.661 1.00 28.45 C +ATOM 2010 O ALA A 145 5.875 23.204 14.687 1.00 28.20 O +ATOM 2011 CB ALA A 145 3.158 22.374 15.670 1.00 28.17 C +ATOM 2012 NH ALA A 145 4.118 21.361 13.436 1.00 0.00 H +ATOM 2013 CH ALA A 145 2.772 23.885 14.208 1.00 0.00 H +ATOM 2014 CH1 ALA A 145 3.099 23.063 16.513 1.00 0.00 H +ATOM 2015 CH2 ALA A 145 2.189 21.896 15.523 1.00 0.00 H +ATOM 2016 CH3 ALA A 145 3.910 21.613 15.876 1.00 0.00 H +ATOM 2017 N GLU A 146 4.803 25.184 14.843 1.00 29.47 N +ATOM 2018 CA GLU A 146 6.025 25.925 15.223 1.00 29.86 C +ATOM 2019 C GLU A 146 6.304 25.817 16.731 1.00 29.64 C +ATOM 2020 O GLU A 146 7.453 25.985 17.164 1.00 27.93 O +ATOM 2021 CB GLU A 146 6.026 27.383 14.752 1.00 30.38 C +ATOM 2022 CG GLU A 146 5.213 28.310 15.648 1.00 37.24 C +ATOM 2023 CD GLU A 146 4.850 29.660 15.016 1.00 46.42 C +ATOM 2024 OE1 GLU A 146 5.481 30.059 14.000 1.00 49.72 O +ATOM 2025 OE2 GLU A 146 3.925 30.351 15.551 1.00 48.96 O +ATOM 2026 NH GLU A 146 3.936 25.688 14.720 1.00 0.00 H +ATOM 2027 CH GLU A 146 6.856 25.434 14.717 1.00 0.00 H +ATOM 2028 CH13 GLU A 146 5.641 27.434 13.734 1.00 0.00 H +ATOM 2029 CH22 GLU A 146 7.053 27.744 14.695 1.00 0.00 H +ATOM 2030 CH13 GLU A 146 5.756 28.481 16.577 1.00 0.00 H +ATOM 2031 CH22 GLU A 146 4.301 27.801 15.961 1.00 0.00 H +ATOM 2032 OH2 GLU A 146 3.805 31.164 15.055 1.00 0.00 H +ATOM 2033 N LYS A 147 5.243 25.500 17.497 1.00 29.85 N +ATOM 2034 CA LYS A 147 5.285 25.273 18.942 1.00 29.74 C +ATOM 2035 C LYS A 147 4.155 24.281 19.271 1.00 29.66 C +ATOM 2036 O LYS A 147 3.045 24.411 18.740 1.00 29.34 O +ATOM 2037 CB LYS A 147 5.052 26.592 19.717 1.00 31.48 C +ATOM 2038 CG LYS A 147 5.038 26.435 21.261 1.00 28.96 C +ATOM 2039 CD LYS A 147 5.052 27.779 21.976 1.00 33.55 C +ATOM 2040 CE LYS A 147 3.761 28.485 21.703 1.00 36.44 C +ATOM 2041 NZ LYS A 147 3.766 29.823 22.284 1.00 37.98 N +ATOM 2042 NH LYS A 147 4.329 25.402 17.078 1.00 0.00 H +ATOM 2043 CH LYS A 147 6.247 24.844 19.222 1.00 0.00 H +ATOM 2044 CH13 LYS A 147 4.114 27.041 19.391 1.00 0.00 H +ATOM 2045 CH22 LYS A 147 5.816 27.316 19.435 1.00 0.00 H +ATOM 2046 CH13 LYS A 147 5.902 25.849 21.574 1.00 0.00 H +ATOM 2047 CH22 LYS A 147 4.152 25.874 21.560 1.00 0.00 H +ATOM 2048 CH13 LYS A 147 5.881 28.380 21.602 1.00 0.00 H +ATOM 2049 CH22 LYS A 147 5.158 27.618 23.049 1.00 0.00 H +ATOM 2050 CH12 LYS A 147 2.937 27.910 22.124 1.00 0.00 H +ATOM 2051 CH23 LYS A 147 3.608 28.557 20.626 1.00 0.00 H +ATOM 2052 NH1 LYS A 147 2.887 30.279 22.087 1.00 0.00 H +ATOM 2053 NH2 LYS A 147 3.894 29.756 23.284 1.00 0.00 H +ATOM 2054 N VAL A 148 4.439 23.308 20.144 1.00 29.02 N +ATOM 2055 CA VAL A 148 3.432 22.365 20.641 1.00 28.93 C +ATOM 2056 C VAL A 148 3.339 22.581 22.143 1.00 29.40 C +ATOM 2057 O VAL A 148 4.378 22.613 22.820 1.00 29.21 O +ATOM 2058 CB VAL A 148 3.810 20.872 20.309 1.00 28.84 C +ATOM 2059 CG1 VAL A 148 2.791 19.879 20.910 1.00 26.66 C +ATOM 2060 CG2 VAL A 148 3.973 20.681 18.774 1.00 26.56 C +ATOM 2061 NH VAL A 148 5.382 23.199 20.490 1.00 0.00 H +ATOM 2062 CH VAL A 148 2.469 22.599 20.187 1.00 0.00 H +ATOM 2063 CH VAL A 148 4.777 20.668 20.769 1.00 0.00 H +ATOM 2064 CH11 VAL A 148 3.085 18.860 20.660 1.00 0.00 H +ATOM 2065 CH12 VAL A 148 2.767 19.994 21.994 1.00 0.00 H +ATOM 2066 CH13 VAL A 148 1.801 20.081 20.501 1.00 0.00 H +ATOM 2067 CH21 VAL A 148 4.234 19.644 18.562 1.00 0.00 H +ATOM 2068 CH22 VAL A 148 3.036 20.928 18.275 1.00 0.00 H +ATOM 2069 CH23 VAL A 148 4.763 21.336 18.408 1.00 0.00 H +ATOM 2070 N THR A 149 2.099 22.722 22.636 1.00 29.21 N +ATOM 2071 CA THR A 149 1.773 22.844 24.040 1.00 28.40 C +ATOM 2072 C THR A 149 0.978 21.622 24.508 1.00 28.69 C +ATOM 2073 O THR A 149 -0.039 21.272 23.921 1.00 29.17 O +ATOM 2074 CB THR A 149 0.965 24.146 24.284 1.00 29.51 C +ATOM 2075 OG1 THR A 149 1.617 25.279 23.650 1.00 27.73 O +ATOM 2076 CG2 THR A 149 0.928 24.495 25.829 1.00 28.90 C +ATOM 2077 NH THR A 149 1.307 22.749 22.010 1.00 0.00 H +ATOM 2078 CH THR A 149 2.700 22.897 24.610 1.00 0.00 H +ATOM 2079 CH THR A 149 -0.049 24.035 23.901 1.00 0.00 H +ATOM 2080 OH1 THR A 149 1.105 26.075 23.811 1.00 0.00 H +ATOM 2081 CH21 THR A 149 0.357 25.411 25.982 1.00 0.00 H +ATOM 2082 CH22 THR A 149 0.456 23.678 26.375 1.00 0.00 H +ATOM 2083 CH23 THR A 149 1.945 24.636 26.195 1.00 0.00 H +ATOM 2084 N VAL A 150 1.440 20.937 25.542 1.00 28.01 N +ATOM 2085 CA VAL A 150 0.731 19.718 25.939 1.00 27.55 C +ATOM 2086 C VAL A 150 0.149 19.927 27.317 1.00 28.17 C +ATOM 2087 O VAL A 150 0.924 20.084 28.265 1.00 27.85 O +ATOM 2088 CB VAL A 150 1.640 18.435 25.933 1.00 27.57 C +ATOM 2089 CG1 VAL A 150 0.847 17.227 26.458 1.00 23.81 C +ATOM 2090 CG2 VAL A 150 2.163 18.153 24.511 1.00 25.36 C +ATOM 2091 NH VAL A 150 2.261 21.259 26.035 1.00 0.00 H +ATOM 2092 CH VAL A 150 -0.091 19.558 25.241 1.00 0.00 H +ATOM 2093 CH VAL A 150 2.492 18.607 26.591 1.00 0.00 H +ATOM 2094 CH11 VAL A 150 1.484 16.343 26.451 1.00 0.00 H +ATOM 2095 CH12 VAL A 150 0.514 17.425 27.477 1.00 0.00 H +ATOM 2096 CH13 VAL A 150 -0.020 17.055 25.820 1.00 0.00 H +ATOM 2097 CH21 VAL A 150 2.790 17.262 24.524 1.00 0.00 H +ATOM 2098 CH22 VAL A 150 1.320 17.993 23.838 1.00 0.00 H +ATOM 2099 CH23 VAL A 150 2.749 19.004 24.163 1.00 0.00 H +ATOM 2100 N ILE A 151 -1.192 19.932 27.436 1.00 28.65 N +ATOM 2101 CA ILE A 151 -1.847 20.009 28.760 1.00 29.04 C +ATOM 2102 C ILE A 151 -2.301 18.610 29.187 1.00 29.41 C +ATOM 2103 O ILE A 151 -2.966 17.891 28.422 1.00 29.65 O +ATOM 2104 CB ILE A 151 -3.045 21.024 28.778 1.00 29.45 C +ATOM 2105 CG1 ILE A 151 -2.748 22.280 27.937 1.00 30.28 C +ATOM 2106 CG2 ILE A 151 -3.467 21.394 30.249 1.00 27.76 C +ATOM 2107 CD1 ILE A 151 -1.923 23.263 28.606 1.00 31.29 C +ATOM 2108 NH ILE A 151 -1.772 19.883 26.611 1.00 0.00 H +ATOM 2109 CH ILE A 151 -1.105 20.354 29.480 1.00 0.00 H +ATOM 2110 CH ILE A 151 -3.896 20.523 28.317 1.00 0.00 H +ATOM 2111 CH13 ILE A 151 -3.687 22.743 27.635 1.00 0.00 H +ATOM 2112 CH12 ILE A 151 -2.271 21.984 27.002 1.00 0.00 H +ATOM 2113 CH21 ILE A 151 -4.299 22.098 30.223 1.00 0.00 H +ATOM 2114 CH22 ILE A 151 -3.773 20.491 30.778 1.00 0.00 H +ATOM 2115 CH23 ILE A 151 -2.622 21.849 30.766 1.00 0.00 H +ATOM 2116 CH11 ILE A 151 -1.763 24.114 27.944 1.00 0.00 H +ATOM 2117 CH12 ILE A 151 -2.422 23.599 29.515 1.00 0.00 H +ATOM 2118 CH13 ILE A 151 -0.962 22.817 28.863 1.00 0.00 H +ATOM 2119 N THR A 152 -1.931 18.183 30.389 1.00 28.98 N +ATOM 2120 CA THR A 152 -2.210 16.793 30.726 1.00 29.16 C +ATOM 2121 C THR A 152 -2.483 16.599 32.188 1.00 29.34 C +ATOM 2122 O THR A 152 -1.881 17.272 33.031 1.00 30.02 O +ATOM 2123 CB THR A 152 -1.082 15.826 30.195 1.00 29.02 C +ATOM 2124 OG1 THR A 152 -1.489 14.469 30.374 1.00 24.77 O +ATOM 2125 CG2 THR A 152 0.243 15.945 31.036 1.00 29.52 C +ATOM 2126 NH THR A 152 -1.474 18.815 31.031 1.00 0.00 H +ATOM 2127 CH THR A 152 -3.125 16.523 30.200 1.00 0.00 H +ATOM 2128 CH THR A 152 -0.880 16.024 29.142 1.00 0.00 H +ATOM 2129 OH1 THR A 152 -0.801 13.883 30.050 1.00 0.00 H +ATOM 2130 CH21 THR A 152 0.991 15.262 30.635 1.00 0.00 H +ATOM 2131 CH22 THR A 152 0.618 16.967 30.981 1.00 0.00 H +ATOM 2132 CH23 THR A 152 0.038 15.689 32.076 1.00 0.00 H +ATOM 2133 N LYS A 153 -3.394 15.678 32.477 1.00 30.36 N +ATOM 2134 CA LYS A 153 -3.778 15.347 33.869 1.00 31.22 C +ATOM 2135 C LYS A 153 -3.880 13.834 34.047 1.00 33.00 C +ATOM 2136 O LYS A 153 -4.732 13.194 33.440 1.00 33.02 O +ATOM 2137 CB LYS A 153 -5.089 16.044 34.263 1.00 30.45 C +ATOM 2138 CG LYS A 153 -5.673 15.725 35.693 1.00 29.63 C +ATOM 2139 CD LYS A 153 -4.956 16.412 36.840 1.00 27.95 C +ATOM 2140 CE LYS A 153 -5.591 16.089 38.200 1.00 28.11 C +ATOM 2141 NZ LYS A 153 -5.356 14.633 38.620 1.00 26.93 N +ATOM 2142 NH LYS A 153 -3.854 15.172 31.734 1.00 0.00 H +ATOM 2143 CH LYS A 153 -2.992 15.711 34.530 1.00 0.00 H +ATOM 2144 CH13 LYS A 153 -5.848 15.831 33.510 1.00 0.00 H +ATOM 2145 CH22 LYS A 153 -4.967 17.122 34.158 1.00 0.00 H +ATOM 2146 CH13 LYS A 153 -5.662 14.647 35.855 1.00 0.00 H +ATOM 2147 CH22 LYS A 153 -6.730 15.989 35.718 1.00 0.00 H +ATOM 2148 CH13 LYS A 153 -4.968 17.490 36.681 1.00 0.00 H +ATOM 2149 CH22 LYS A 153 -3.909 16.108 36.847 1.00 0.00 H +ATOM 2150 CH12 LYS A 153 -6.662 16.285 38.155 1.00 0.00 H +ATOM 2151 CH23 LYS A 153 -5.181 16.756 38.959 1.00 0.00 H +ATOM 2152 NH1 LYS A 153 -5.790 14.467 39.517 1.00 0.00 H +ATOM 2153 NH2 LYS A 153 -5.760 14.014 37.931 1.00 0.00 H +ATOM 2154 N HIS A 154 -2.976 13.270 34.853 1.00 34.19 N +ATOM 2155 CA HIS A 154 -3.020 11.879 35.267 1.00 35.68 C +ATOM 2156 C HIS A 154 -3.676 11.799 36.652 1.00 37.51 C +ATOM 2157 O HIS A 154 -3.492 12.691 37.486 1.00 37.82 O +ATOM 2158 CB HIS A 154 -1.596 11.341 35.297 1.00 35.44 C +ATOM 2159 CG HIS A 154 -1.495 9.846 35.350 1.00 36.11 C +ATOM 2160 ND1 HIS A 154 -1.798 9.117 36.482 1.00 35.75 N +ATOM 2161 CD2 HIS A 154 -1.058 8.949 34.433 1.00 34.81 C +ATOM 2162 CE1 HIS A 154 -1.594 7.833 36.249 1.00 33.76 C +ATOM 2163 NE2 HIS A 154 -1.144 7.706 35.013 1.00 37.78 N +ATOM 2164 NH HIS A 154 -2.207 13.818 35.211 1.00 0.00 H +ATOM 2165 CH HIS A 154 -3.610 11.306 34.552 1.00 0.00 H +ATOM 2166 CH13 HIS A 154 -1.066 11.769 36.148 1.00 0.00 H +ATOM 2167 CH22 HIS A 154 -1.053 11.709 34.427 1.00 0.00 H +ATOM 2168 NH1 HIS A 154 -2.121 9.588 37.315 1.00 0.00 H +ATOM 2169 CH2 HIS A 154 -0.730 9.287 33.461 1.00 0.00 H +ATOM 2170 CH1 HIS A 154 -1.798 7.105 37.020 1.00 0.00 H +ATOM 2171 N ASN A 155 -4.473 10.760 36.880 1.00 39.71 N +ATOM 2172 CA ASN A 155 -5.048 10.469 38.195 1.00 42.44 C +ATOM 2173 C ASN A 155 -4.104 10.623 39.418 1.00 43.85 C +ATOM 2174 O ASN A 155 -4.519 11.110 40.482 1.00 43.80 O +ATOM 2175 CB ASN A 155 -5.607 9.043 38.223 1.00 43.00 C +ATOM 2176 CG ASN A 155 -6.996 8.917 37.616 1.00 43.20 C +ATOM 2177 OD1 ASN A 155 -7.743 9.903 37.372 1.00 43.33 O +ATOM 2178 ND2 ASN A 155 -7.367 7.680 37.395 1.00 43.90 N +ATOM 2179 NH ASN A 155 -4.707 10.128 36.127 1.00 0.00 H +ATOM 2180 CH ASN A 155 -5.886 11.150 38.342 1.00 0.00 H +ATOM 2181 CH13 ASN A 155 -5.628 8.683 39.252 1.00 0.00 H +ATOM 2182 CH22 ASN A 155 -4.922 8.376 37.700 1.00 0.00 H +ATOM 2183 NH21 ASN A 155 -8.274 7.489 36.993 1.00 0.00 H +ATOM 2184 NH22 ASN A 155 -6.746 6.918 37.626 1.00 0.00 H +ATOM 2185 N ASP A 156 -2.858 10.195 39.275 1.00 44.82 N +ATOM 2186 CA ASP A 156 -1.970 10.167 40.433 1.00 47.35 C +ATOM 2187 C ASP A 156 -1.267 11.507 40.743 1.00 47.17 C +ATOM 2188 O ASP A 156 -0.537 11.626 41.751 1.00 48.12 O +ATOM 2189 CB ASP A 156 -0.934 9.043 40.265 1.00 48.70 C +ATOM 2190 CG ASP A 156 -1.550 7.634 40.450 1.00 52.35 C +ATOM 2191 OD1 ASP A 156 -2.629 7.495 41.107 1.00 55.55 O +ATOM 2192 OD2 ASP A 156 -1.007 6.604 39.987 1.00 55.48 O +ATOM 2193 NH ASP A 156 -2.529 9.891 38.370 1.00 0.00 H +ATOM 2194 CH ASP A 156 -2.580 9.915 41.300 1.00 0.00 H +ATOM 2195 CH13 ASP A 156 -0.127 9.183 40.985 1.00 0.00 H +ATOM 2196 CH22 ASP A 156 -0.480 9.113 39.276 1.00 0.00 H +ATOM 2197 OH2 ASP A 156 -1.539 5.835 40.206 1.00 0.00 H +ATOM 2198 N ASP A 157 -1.513 12.511 39.900 1.00 45.35 N +ATOM 2199 CA ASP A 157 -0.663 13.684 39.818 1.00 43.43 C +ATOM 2200 C ASP A 157 -1.474 14.990 39.607 1.00 42.18 C +ATOM 2201 O ASP A 157 -2.714 14.972 39.569 1.00 41.95 O +ATOM 2202 CB ASP A 157 0.364 13.448 38.708 1.00 43.37 C +ATOM 2203 CG ASP A 157 1.718 14.059 39.012 1.00 45.54 C +ATOM 2204 OD1 ASP A 157 1.781 15.107 39.700 1.00 43.95 O +ATOM 2205 OD2 ASP A 157 2.794 13.583 38.572 1.00 50.53 O +ATOM 2206 NH ASP A 157 -2.316 12.472 39.288 1.00 0.00 H +ATOM 2207 CH ASP A 157 -0.123 13.773 40.761 1.00 0.00 H +ATOM 2208 CH13 ASP A 157 -0.015 13.856 37.771 1.00 0.00 H +ATOM 2209 CH22 ASP A 157 0.479 12.377 38.543 1.00 0.00 H +ATOM 2210 OH2 ASP A 157 3.530 14.117 38.880 1.00 0.00 H +ATOM 2211 N GLU A 158 -0.773 16.117 39.522 1.00 40.46 N +ATOM 2212 CA GLU A 158 -1.361 17.426 39.241 1.00 39.72 C +ATOM 2213 C GLU A 158 -1.529 17.616 37.737 1.00 37.36 C +ATOM 2214 O GLU A 158 -1.024 16.811 36.952 1.00 36.97 O +ATOM 2215 CB GLU A 158 -0.429 18.527 39.784 1.00 41.39 C +ATOM 2216 CG GLU A 158 -0.317 18.614 41.324 1.00 48.98 C +ATOM 2217 CD GLU A 158 -1.690 18.730 41.982 1.00 59.72 C +ATOM 2218 OE1 GLU A 158 -2.049 17.884 42.868 1.00 63.62 O +ATOM 2219 OE2 GLU A 158 -2.440 19.673 41.584 1.00 64.67 O +ATOM 2220 NH GLU A 158 0.228 16.100 39.655 1.00 0.00 H +ATOM 2221 CH GLU A 158 -2.333 17.500 39.728 1.00 0.00 H +ATOM 2222 CH13 GLU A 158 -0.746 19.493 39.391 1.00 0.00 H +ATOM 2223 CH22 GLU A 158 0.566 18.399 39.358 1.00 0.00 H +ATOM 2224 CH13 GLU A 158 0.289 19.478 41.595 1.00 0.00 H +ATOM 2225 CH22 GLU A 158 0.192 17.727 41.701 1.00 0.00 H +ATOM 2226 OH2 GLU A 158 -3.270 19.647 42.065 1.00 0.00 H +ATOM 2227 N GLN A 159 -2.228 18.673 37.326 1.00 35.21 N +ATOM 2228 CA GLN A 159 -2.298 19.049 35.921 1.00 34.44 C +ATOM 2229 C GLN A 159 -1.052 19.847 35.566 1.00 34.58 C +ATOM 2230 O GLN A 159 -0.660 20.746 36.321 1.00 35.99 O +ATOM 2231 CB GLN A 159 -3.563 19.835 35.636 1.00 33.67 C +ATOM 2232 CG GLN A 159 -3.860 20.146 34.190 1.00 34.31 C +ATOM 2233 CD GLN A 159 -5.304 20.600 33.983 1.00 32.97 C +ATOM 2234 OE1 GLN A 159 -6.210 19.893 34.388 1.00 34.54 O +ATOM 2235 NE2 GLN A 159 -5.515 21.745 33.331 1.00 29.63 N +ATOM 2236 NH GLN A 159 -2.729 19.239 37.996 1.00 0.00 H +ATOM 2237 CH GLN A 159 -2.311 18.140 35.319 1.00 0.00 H +ATOM 2238 CH13 GLN A 159 -3.544 20.764 36.206 1.00 0.00 H +ATOM 2239 CH22 GLN A 159 -4.415 19.314 36.073 1.00 0.00 H +ATOM 2240 CH13 GLN A 159 -3.667 19.262 33.582 1.00 0.00 H +ATOM 2241 CH22 GLN A 159 -3.182 20.924 33.840 1.00 0.00 H +ATOM 2242 NH21 GLN A 159 -6.458 22.073 33.178 1.00 0.00 H +ATOM 2243 NH22 GLN A 159 -4.732 22.284 32.991 1.00 0.00 H +ATOM 2244 N TYR A 160 -0.444 19.524 34.416 1.00 34.28 N +ATOM 2245 CA TYR A 160 0.772 20.188 33.910 1.00 33.64 C +ATOM 2246 C TYR A 160 0.646 20.654 32.488 1.00 33.95 C +ATOM 2247 O TYR A 160 -0.138 20.117 31.702 1.00 33.69 O +ATOM 2248 CB TYR A 160 1.993 19.260 33.931 1.00 33.47 C +ATOM 2249 CG TYR A 160 2.355 18.770 35.320 1.00 34.62 C +ATOM 2250 CD1 TYR A 160 3.114 19.569 36.213 1.00 35.25 C +ATOM 2251 CD2 TYR A 160 1.891 17.529 35.755 1.00 32.48 C +ATOM 2252 CE1 TYR A 160 3.416 19.102 37.503 1.00 35.64 C +ATOM 2253 CE2 TYR A 160 2.183 17.068 36.979 1.00 35.45 C +ATOM 2254 CZ TYR A 160 2.921 17.824 37.858 1.00 37.86 C +ATOM 2255 OH TYR A 160 3.147 17.239 39.078 1.00 40.76 O +ATOM 2256 NH TYR A 160 -0.817 18.785 33.838 1.00 0.00 H +ATOM 2257 CH TYR A 160 0.983 21.052 34.540 1.00 0.00 H +ATOM 2258 CH13 TYR A 160 2.848 19.777 33.496 1.00 0.00 H +ATOM 2259 CH22 TYR A 160 1.808 18.404 33.282 1.00 0.00 H +ATOM 2260 CH1 TYR A 160 3.463 20.543 35.903 1.00 0.00 H +ATOM 2261 CH2 TYR A 160 1.284 16.920 35.101 1.00 0.00 H +ATOM 2262 CH1 TYR A 160 4.002 19.712 38.175 1.00 0.00 H +ATOM 2263 CH2 TYR A 160 1.837 16.092 37.285 1.00 0.00 H +ATOM 2264 OH TYR A 160 2.723 16.378 39.104 1.00 0.00 H +ATOM 2265 N ALA A 161 1.451 21.668 32.188 1.00 33.01 N +ATOM 2266 CA ALA A 161 1.672 22.151 30.836 1.00 31.57 C +ATOM 2267 C ALA A 161 3.150 21.969 30.513 1.00 30.56 C +ATOM 2268 O ALA A 161 4.014 22.499 31.231 1.00 29.42 O +ATOM 2269 CB ALA A 161 1.247 23.632 30.695 1.00 30.82 C +ATOM 2270 NH ALA A 161 1.951 22.150 32.921 1.00 0.00 H +ATOM 2271 CH ALA A 161 1.083 21.548 30.145 1.00 0.00 H +ATOM 2272 CH1 ALA A 161 1.424 23.966 29.673 1.00 0.00 H +ATOM 2273 CH2 ALA A 161 0.187 23.730 30.930 1.00 0.00 H +ATOM 2274 CH3 ALA A 161 1.830 24.245 31.383 1.00 0.00 H +ATOM 2275 N TRP A 162 3.377 21.160 29.471 1.00 29.17 N +ATOM 2276 CA TRP A 162 4.632 21.017 28.738 1.00 28.67 C +ATOM 2277 C TRP A 162 4.552 21.871 27.460 1.00 28.13 C +ATOM 2278 O TRP A 162 3.505 21.940 26.814 1.00 29.25 O +ATOM 2279 CB TRP A 162 4.824 19.537 28.375 1.00 27.97 C +ATOM 2280 CG TRP A 162 6.008 19.134 27.536 1.00 25.38 C +ATOM 2281 CD1 TRP A 162 7.121 18.505 27.971 1.00 25.77 C +ATOM 2282 CD2 TRP A 162 6.147 19.241 26.093 1.00 27.93 C +ATOM 2283 NE1 TRP A 162 7.972 18.233 26.915 1.00 27.52 N +ATOM 2284 CE2 TRP A 162 7.409 18.680 25.751 1.00 26.45 C +ATOM 2285 CE3 TRP A 162 5.341 19.779 25.054 1.00 25.59 C +ATOM 2286 CZ2 TRP A 162 7.884 18.614 24.422 1.00 25.29 C +ATOM 2287 CZ3 TRP A 162 5.824 19.711 23.730 1.00 28.07 C +ATOM 2288 CH2 TRP A 162 7.084 19.134 23.436 1.00 27.23 C +ATOM 2289 NH TRP A 162 2.637 20.569 29.120 1.00 0.00 H +ATOM 2290 CH TRP A 162 5.462 21.356 29.357 1.00 0.00 H +ATOM 2291 CH13 TRP A 162 3.913 19.165 27.906 1.00 0.00 H +ATOM 2292 CH22 TRP A 162 4.818 18.943 29.289 1.00 0.00 H +ATOM 2293 CH1 TRP A 162 7.242 18.286 29.022 1.00 0.00 H +ATOM 2294 NH1 TRP A 162 8.854 17.770 27.083 1.00 0.00 H +ATOM 2295 CH3 TRP A 162 4.386 20.225 25.288 1.00 0.00 H +ATOM 2296 CH2 TRP A 162 8.844 18.166 24.213 1.00 0.00 H +ATOM 2297 CH3 TRP A 162 5.230 20.103 22.918 1.00 0.00 H +ATOM 2298 CH2 TRP A 162 7.410 19.109 22.407 1.00 0.00 H +ATOM 2299 N GLU A 163 5.640 22.534 27.097 1.00 27.48 N +ATOM 2300 CA GLU A 163 5.660 23.285 25.837 1.00 28.00 C +ATOM 2301 C GLU A 163 7.089 23.562 25.507 1.00 27.10 C +ATOM 2302 O GLU A 163 7.888 23.714 26.395 1.00 26.58 O +ATOM 2303 CB GLU A 163 4.790 24.538 25.947 1.00 27.42 C +ATOM 2304 CG GLU A 163 5.161 25.638 24.967 1.00 30.23 C +ATOM 2305 CD GLU A 163 4.258 26.850 25.083 1.00 32.37 C +ATOM 2306 OE1 GLU A 163 4.650 27.819 25.764 1.00 39.66 O +ATOM 2307 OE2 GLU A 163 3.159 26.830 24.491 1.00 41.27 O +ATOM 2308 NH GLU A 163 6.459 22.523 27.688 1.00 0.00 H +ATOM 2309 CH GLU A 163 5.246 22.650 25.054 1.00 0.00 H +ATOM 2310 CH13 GLU A 163 4.843 24.927 26.964 1.00 0.00 H +ATOM 2311 CH22 GLU A 163 3.744 24.265 25.805 1.00 0.00 H +ATOM 2312 CH13 GLU A 163 5.115 25.248 23.950 1.00 0.00 H +ATOM 2313 CH22 GLU A 163 6.195 25.939 25.135 1.00 0.00 H +ATOM 2314 OH2 GLU A 163 2.695 27.655 24.650 1.00 0.00 H +ATOM 2315 N SER A 164 7.137 23.165 23.955 1.00 27.64 N +ATOM 2316 CA SER A 164 8.406 23.292 23.261 1.00 28.44 C +ATOM 2317 C SER A 164 8.265 23.828 21.806 1.00 30.01 C +ATOM 2318 O SER A 164 7.358 23.439 21.042 1.00 29.27 O +ATOM 2319 CB SER A 164 9.189 21.964 23.258 1.00 28.35 C +ATOM 2320 OG SER A 164 10.411 22.171 22.549 1.00 27.35 O +ATOM 2321 NH SER A 164 6.301 22.839 23.491 1.00 0.00 H +ATOM 2322 CH SER A 164 9.004 24.016 23.814 1.00 0.00 H +ATOM 2323 CH12 SER A 164 8.602 21.197 22.753 1.00 0.00 H +ATOM 2324 CH23 SER A 164 9.410 21.671 24.284 1.00 0.00 H +ATOM 2325 OH SER A 164 10.916 21.354 22.535 1.00 0.00 H +ATOM 2326 N SER A 165 9.174 24.740 21.459 1.00 30.57 N +ATOM 2327 CA SER A 165 9.322 25.250 20.121 1.00 32.12 C +ATOM 2328 C SER A 165 10.542 24.634 19.453 1.00 31.92 C +ATOM 2329 O SER A 165 11.108 25.227 18.551 1.00 32.06 O +ATOM 2330 CB SER A 165 9.474 26.784 20.137 1.00 32.28 C +ATOM 2331 OG SER A 165 8.291 27.410 20.578 1.00 34.14 O +ATOM 2332 NH SER A 165 9.807 25.111 22.153 1.00 0.00 H +ATOM 2333 CH SER A 165 8.435 24.989 19.544 1.00 0.00 H +ATOM 2334 CH12 SER A 165 9.718 27.135 19.134 1.00 0.00 H +ATOM 2335 CH23 SER A 165 10.298 27.060 20.795 1.00 0.00 H +ATOM 2336 OH SER A 165 8.413 28.362 20.578 1.00 0.00 H +ATOM 2337 N ALA A 166 10.886 23.415 19.858 1.00 32.53 N +ATOM 2338 CA ALA A 166 12.181 22.801 19.596 1.00 32.90 C +ATOM 2339 C ALA A 166 13.351 23.754 20.051 1.00 33.09 C +ATOM 2340 O ALA A 166 13.261 24.393 21.119 1.00 33.08 O +ATOM 2341 CB ALA A 166 12.281 22.382 18.138 1.00 32.79 C +ATOM 2342 NH ALA A 166 10.231 22.853 20.383 1.00 0.00 H +ATOM 2343 CH ALA A 166 12.242 21.896 20.201 1.00 0.00 H +ATOM 2344 CH1 ALA A 166 13.254 21.925 17.957 1.00 0.00 H +ATOM 2345 CH2 ALA A 166 11.494 21.663 17.911 1.00 0.00 H +ATOM 2346 CH3 ALA A 166 12.167 23.258 17.499 1.00 0.00 H +ATOM 2347 N GLY A 167 14.393 23.879 19.246 1.00 32.77 N +ATOM 2348 CA GLY A 167 15.573 24.649 19.628 1.00 33.00 C +ATOM 2349 C GLY A 167 16.348 24.073 20.818 1.00 32.70 C +ATOM 2350 O GLY A 167 17.202 24.758 21.420 1.00 33.77 O +ATOM 2351 NH GLY A 167 14.386 23.435 18.339 1.00 0.00 H +ATOM 2352 CH13 GLY A 167 15.278 25.674 19.851 1.00 0.00 H +ATOM 2353 CH22 GLY A 167 16.240 24.736 18.771 1.00 0.00 H +ATOM 2354 N GLY A 168 16.023 22.831 21.164 1.00 31.30 N +ATOM 2355 CA GLY A 168 16.782 22.051 22.118 1.00 31.04 C +ATOM 2356 C GLY A 168 16.303 22.082 23.546 1.00 30.80 C +ATOM 2357 O GLY A 168 16.919 21.435 24.395 1.00 30.86 O +ATOM 2358 NH GLY A 168 15.212 22.389 20.755 1.00 0.00 H +ATOM 2359 CH13 GLY A 168 17.827 22.359 22.083 1.00 0.00 H +ATOM 2360 CH22 GLY A 168 16.831 21.017 21.778 1.00 0.00 H +ATOM 2361 N SER A 169 15.237 22.852 23.810 1.00 30.66 N +ATOM 2362 CA SER A 169 14.651 22.960 25.146 1.00 30.17 C +ATOM 2363 C SER A 169 13.151 22.783 25.180 1.00 30.39 C +ATOM 2364 O SER A 169 12.438 22.965 24.150 1.00 29.34 O +ATOM 2365 CB SER A 169 15.005 24.283 25.836 1.00 29.62 C +ATOM 2366 OG SER A 169 14.353 25.376 25.217 1.00 31.48 O +ATOM 2367 NH SER A 169 14.805 23.388 23.071 1.00 0.00 H +ATOM 2368 CH SER A 169 15.081 22.160 25.749 1.00 0.00 H +ATOM 2369 CH12 SER A 169 16.084 24.435 25.798 1.00 0.00 H +ATOM 2370 CH23 SER A 169 14.714 24.234 26.885 1.00 0.00 H +ATOM 2371 OH SER A 169 14.592 26.189 25.668 1.00 0.00 H +ATOM 2372 N PHE A 170 12.693 22.448 26.394 1.00 28.70 N +ATOM 2373 CA PHE A 170 11.288 22.362 26.702 1.00 29.20 C +ATOM 2374 C PHE A 170 10.985 22.915 28.102 1.00 29.53 C +ATOM 2375 O PHE A 170 11.880 22.943 28.982 1.00 28.98 O +ATOM 2376 CB PHE A 170 10.731 20.900 26.472 1.00 28.50 C +ATOM 2377 CG PHE A 170 11.220 19.877 27.454 1.00 29.19 C +ATOM 2378 CD1 PHE A 170 10.496 19.617 28.617 1.00 27.50 C +ATOM 2379 CD2 PHE A 170 12.387 19.107 27.197 1.00 27.90 C +ATOM 2380 CE1 PHE A 170 10.952 18.594 29.524 1.00 27.29 C +ATOM 2381 CE2 PHE A 170 12.833 18.086 28.115 1.00 26.90 C +ATOM 2382 CZ PHE A 170 12.116 17.841 29.257 1.00 23.73 C +ATOM 2383 NH PHE A 170 13.342 22.243 27.140 1.00 0.00 H +ATOM 2384 CH PHE A 170 10.772 23.008 25.992 1.00 0.00 H +ATOM 2385 CH13 PHE A 170 10.976 20.575 25.461 1.00 0.00 H +ATOM 2386 CH22 PHE A 170 9.641 20.923 26.487 1.00 0.00 H +ATOM 2387 CH1 PHE A 170 9.600 20.181 28.833 1.00 0.00 H +ATOM 2388 CH2 PHE A 170 12.961 19.280 26.299 1.00 0.00 H +ATOM 2389 CH1 PHE A 170 10.400 18.390 30.430 1.00 0.00 H +ATOM 2390 CH2 PHE A 170 13.727 17.520 27.900 1.00 0.00 H +ATOM 2391 CH PHE A 170 12.436 17.078 29.951 1.00 0.00 H +ATOM 2392 N THR A 171 9.745 23.361 28.310 1.00 29.27 N +ATOM 2393 CA THR A 171 9.329 23.774 29.645 1.00 29.73 C +ATOM 2394 C THR A 171 8.232 22.894 30.210 1.00 30.98 C +ATOM 2395 O THR A 171 7.419 22.315 29.470 1.00 30.05 O +ATOM 2396 CB THR A 171 8.839 25.206 29.657 1.00 29.62 C +ATOM 2397 OG1 THR A 171 7.661 25.327 28.824 1.00 30.50 O +ATOM 2398 CG2 THR A 171 9.908 26.194 29.049 1.00 31.82 C +ATOM 2399 NH THR A 171 9.092 23.413 27.542 1.00 0.00 H +ATOM 2400 CH THR A 171 10.193 23.706 30.306 1.00 0.00 H +ATOM 2401 CH THR A 171 8.600 25.505 30.678 1.00 0.00 H +ATOM 2402 OH1 THR A 171 7.353 26.236 28.834 1.00 0.00 H +ATOM 2403 CH21 THR A 171 9.519 27.212 29.075 1.00 0.00 H +ATOM 2404 CH22 THR A 171 10.826 26.141 29.634 1.00 0.00 H +ATOM 2405 CH23 THR A 171 10.118 25.912 28.017 1.00 0.00 H +ATOM 2406 N VAL A 172 8.206 22.828 31.540 1.00 32.92 N +ATOM 2407 CA VAL A 172 7.108 22.253 32.321 1.00 35.13 C +ATOM 2408 C VAL A 172 6.724 23.222 33.485 1.00 36.76 C +ATOM 2409 O VAL A 172 7.596 23.750 34.183 1.00 34.77 O +ATOM 2410 CB VAL A 172 7.529 20.864 32.925 1.00 35.21 C +ATOM 2411 CG1 VAL A 172 6.460 20.343 33.886 1.00 35.59 C +ATOM 2412 CG2 VAL A 172 7.852 19.835 31.806 1.00 35.27 C +ATOM 2413 NH VAL A 172 8.980 23.190 32.079 1.00 0.00 H +ATOM 2414 CH VAL A 172 6.243 22.113 31.672 1.00 0.00 H +ATOM 2415 CH VAL A 172 8.441 21.019 33.501 1.00 0.00 H +ATOM 2416 CH11 VAL A 172 6.773 19.381 34.292 1.00 0.00 H +ATOM 2417 CH12 VAL A 172 6.326 21.054 34.701 1.00 0.00 H +ATOM 2418 CH13 VAL A 172 5.518 20.222 33.351 1.00 0.00 H +ATOM 2419 CH21 VAL A 172 8.140 18.885 32.257 1.00 0.00 H +ATOM 2420 CH22 VAL A 172 6.971 19.688 31.181 1.00 0.00 H +ATOM 2421 CH23 VAL A 172 8.672 20.209 31.194 1.00 0.00 H +ATOM 2422 N ARG A 173 5.428 23.464 33.656 1.00 38.61 N +ATOM 2423 CA ARG A 173 4.898 24.164 34.823 1.00 40.96 C +ATOM 2424 C ARG A 173 3.619 23.436 35.240 1.00 42.50 C +ATOM 2425 O ARG A 173 2.955 22.766 34.409 1.00 42.58 O +ATOM 2426 CB ARG A 173 4.576 25.617 34.482 1.00 40.95 C +ATOM 2427 CG ARG A 173 3.473 25.750 33.419 1.00 43.02 C +ATOM 2428 CD ARG A 173 3.117 27.180 32.931 1.00 44.91 C +ATOM 2429 NE ARG A 173 2.147 27.127 31.807 1.00 45.58 N +ATOM 2430 CZ ARG A 173 0.805 27.006 31.932 1.00 43.99 C +ATOM 2431 NH1 ARG A 173 0.238 26.926 33.135 0.50 43.11 N +ATOM 2432 NH2 ARG A 173 0.041 26.956 30.843 0.50 42.45 N +ATOM 2433 NH ARG A 173 4.761 23.160 32.961 1.00 0.00 H +ATOM 2434 CH ARG A 173 5.624 24.128 35.635 1.00 0.00 H +ATOM 2435 CH13 ARG A 173 5.480 26.115 34.131 1.00 0.00 H +ATOM 2436 CH22 ARG A 173 4.272 26.143 35.387 1.00 0.00 H +ATOM 2437 CH13 ARG A 173 2.569 25.259 33.778 1.00 0.00 H +ATOM 2438 CH22 ARG A 173 3.729 25.132 32.559 1.00 0.00 H +ATOM 2439 CH12 ARG A 173 4.024 27.688 32.604 1.00 0.00 H +ATOM 2440 CH23 ARG A 173 2.686 27.748 33.756 1.00 0.00 H +ATOM 2441 NH ARG A 173 2.565 27.190 30.890 1.00 0.00 H +ATOM 2442 NH11 ARG A 173 -0.765 26.836 33.216 1.00 0.00 H +ATOM 2443 NH12 ARG A 173 0.811 26.955 33.966 1.00 0.00 H +ATOM 2444 NH2 ARG A 173 -0.961 26.866 30.933 1.00 0.00 H +ATOM 2445 N THR A 174 3.248 23.560 36.507 1.00 44.23 N +ATOM 2446 CA THR A 174 1.898 23.154 36.879 1.00 46.66 C +ATOM 2447 C THR A 174 0.864 24.110 36.206 1.00 47.74 C +ATOM 2448 O THR A 174 1.042 25.347 36.169 1.00 48.06 O +ATOM 2449 CB THR A 174 1.701 23.100 38.398 1.00 46.37 C +ATOM 2450 OG1 THR A 174 1.757 24.429 38.888 1.00 48.51 O +ATOM 2451 CG2 THR A 174 2.847 22.388 39.106 1.00 45.58 C +ATOM 2452 NH THR A 174 3.895 23.929 37.189 1.00 0.00 H +ATOM 2453 CH THR A 174 1.731 22.151 36.485 1.00 0.00 H +ATOM 2454 CH THR A 174 0.746 22.637 38.647 1.00 0.00 H +ATOM 2455 OH1 THR A 174 1.636 24.425 39.840 1.00 0.00 H +ATOM 2456 CH21 THR A 174 2.660 22.376 40.180 1.00 0.00 H +ATOM 2457 CH22 THR A 174 2.921 21.364 38.739 1.00 0.00 H +ATOM 2458 CH23 THR A 174 3.781 22.913 38.906 1.00 0.00 H +ATOM 2459 N ASP A 175 -0.195 23.529 35.643 1.00 48.93 N +ATOM 2460 CA ASP A 175 -1.191 24.317 34.919 1.00 49.79 C +ATOM 2461 C ASP A 175 -2.283 24.776 35.893 1.00 51.00 C +ATOM 2462 O ASP A 175 -2.967 23.964 36.554 1.00 50.28 O +ATOM 2463 CB ASP A 175 -1.776 23.521 33.748 1.00 49.17 C +ATOM 2464 CG ASP A 175 -2.626 24.378 32.797 1.00 49.28 C +ATOM 2465 OD1 ASP A 175 -2.222 25.511 32.451 1.00 48.18 O +ATOM 2466 OD2 ASP A 175 -3.713 23.987 32.328 1.00 48.34 O +ATOM 2467 NH ASP A 175 -0.319 22.529 35.713 1.00 0.00 H +ATOM 2468 CH ASP A 175 -0.699 25.202 34.517 1.00 0.00 H +ATOM 2469 CH13 ASP A 175 -2.381 22.701 34.134 1.00 0.00 H +ATOM 2470 CH22 ASP A 175 -0.966 23.053 33.188 1.00 0.00 H +ATOM 2471 OH2 ASP A 175 -4.081 24.668 31.760 1.00 0.00 H +ATOM 2472 N THR A 176 -2.425 26.091 35.987 1.00 52.94 N +ATOM 2473 CA THR A 176 -3.520 26.665 36.759 1.00 54.90 C +ATOM 2474 C THR A 176 -4.727 27.064 35.861 1.00 55.17 C +ATOM 2475 O THR A 176 -5.738 27.556 36.386 1.00 56.36 O +ATOM 2476 CB THR A 176 -3.032 27.850 37.667 1.00 55.51 C +ATOM 2477 OG1 THR A 176 -2.494 28.900 36.846 1.00 56.02 O +ATOM 2478 CG2 THR A 176 -1.862 27.427 38.592 1.00 55.19 C +ATOM 2479 NH THR A 176 -1.771 26.704 35.521 1.00 0.00 H +ATOM 2480 CH THR A 176 -3.874 25.882 37.430 1.00 0.00 H +ATOM 2481 CH THR A 176 -3.861 28.230 38.264 1.00 0.00 H +ATOM 2482 OH1 THR A 176 -2.197 29.623 37.404 1.00 0.00 H +ATOM 2483 CH21 THR A 176 -1.556 28.276 39.203 1.00 0.00 H +ATOM 2484 CH22 THR A 176 -2.186 26.613 39.240 1.00 0.00 H +ATOM 2485 CH23 THR A 176 -1.020 27.094 37.985 1.00 0.00 H +ATOM 2486 N GLY A 177 -4.628 26.837 34.541 1.00 54.49 N +ATOM 2487 CA GLY A 177 -5.755 26.984 33.627 1.00 53.70 C +ATOM 2488 C GLY A 177 -6.997 26.168 34.002 1.00 53.37 C +ATOM 2489 O GLY A 177 -7.087 25.609 35.109 1.00 52.68 O +ATOM 2490 NH GLY A 177 -3.745 26.551 34.143 1.00 0.00 H +ATOM 2491 CH13 GLY A 177 -5.439 26.717 32.619 1.00 0.00 H +ATOM 2492 CH22 GLY A 177 -6.024 28.038 33.553 1.00 0.00 H +ATOM 2493 N GLU A 178 -7.967 26.111 33.085 1.00 53.00 N +ATOM 2494 CA GLU A 178 -9.157 25.265 33.255 1.00 52.85 C +ATOM 2495 C GLU A 178 -8.771 23.873 33.873 1.00 52.24 C +ATOM 2496 O GLU A 178 -7.954 23.140 33.285 1.00 52.08 O +ATOM 2497 CB GLU A 178 -9.877 25.079 31.919 1.00 52.67 C +ATOM 2498 CG GLU A 178 -11.190 24.323 32.022 1.00 55.62 C +ATOM 2499 CD GLU A 178 -12.297 25.159 32.633 1.00 56.77 C +ATOM 2500 OE1 GLU A 178 -12.436 26.337 32.244 1.00 63.72 O +ATOM 2501 OE2 GLU A 178 -13.026 24.637 33.502 1.00 65.08 O +ATOM 2502 NH GLU A 178 -7.897 26.661 32.241 1.00 0.00 H +ATOM 2503 CH GLU A 178 -9.838 25.767 33.943 1.00 0.00 H +ATOM 2504 CH13 GLU A 178 -9.217 24.563 31.222 1.00 0.00 H +ATOM 2505 CH22 GLU A 178 -10.056 26.054 31.466 1.00 0.00 H +ATOM 2506 CH13 GLU A 178 -11.044 23.423 32.619 1.00 0.00 H +ATOM 2507 CH22 GLU A 178 -11.494 23.988 31.030 1.00 0.00 H +ATOM 2508 OH2 GLU A 178 -13.678 25.276 33.799 1.00 0.00 H +ATOM 2509 N PRO A 179 -9.166 23.254 34.735 1.00 51.39 N +ATOM 2510 CA PRO A 179 -8.962 21.849 35.105 1.00 50.61 C +ATOM 2511 C PRO A 179 -9.594 20.940 34.080 1.00 49.80 C +ATOM 2512 O PRO A 179 -10.675 21.295 33.633 1.00 50.14 O +ATOM 2513 CB PRO A 179 -9.732 21.711 36.429 1.00 50.77 C +ATOM 2514 CG PRO A 179 -9.842 23.072 36.977 1.00 50.87 C +ATOM 2515 CD PRO A 179 -9.841 24.003 35.811 1.00 51.75 C +ATOM 2516 CH PRO A 179 -7.904 21.623 35.236 1.00 0.00 H +ATOM 2517 CH13 PRO A 179 -9.160 21.089 37.117 1.00 0.00 H +ATOM 2518 CH22 PRO A 179 -10.729 21.320 36.229 1.00 0.00 H +ATOM 2519 CH13 PRO A 179 -8.977 23.280 37.607 1.00 0.00 H +ATOM 2520 CH22 PRO A 179 -10.783 23.170 37.518 1.00 0.00 H +ATOM 2521 CH13 PRO A 179 -10.869 24.212 35.515 1.00 0.00 H +ATOM 2522 CH22 PRO A 179 -9.255 24.889 36.057 1.00 0.00 H +ATOM 2523 N MET A 180 -8.985 19.796 33.754 1.00 48.58 N +ATOM 2524 CA MET A 180 -9.489 18.963 32.656 1.00 47.66 C +ATOM 2525 C MET A 180 -10.053 17.575 33.032 1.00 46.54 C +ATOM 2526 O MET A 180 -10.582 16.820 32.165 1.00 47.48 O +ATOM 2527 CB MET A 180 -8.472 18.896 31.501 1.00 47.67 C +ATOM 2528 CG MET A 180 -7.141 18.182 31.798 1.00 48.43 C +ATOM 2529 SD MET A 180 -5.989 18.540 30.424 1.00 48.84 S +ATOM 2530 CE MET A 180 -6.844 17.680 29.131 1.00 48.81 C +ATOM 2531 NH MET A 180 -8.168 19.495 34.266 1.00 0.00 H +ATOM 2532 CH MET A 180 -10.339 19.513 32.252 1.00 0.00 H +ATOM 2533 CH13 MET A 180 -8.266 19.905 31.145 1.00 0.00 H +ATOM 2534 CH22 MET A 180 -8.943 18.432 30.635 1.00 0.00 H +ATOM 2535 CH12 MET A 180 -7.311 17.107 31.858 1.00 0.00 H +ATOM 2536 CH23 MET A 180 -6.724 18.564 32.730 1.00 0.00 H +ATOM 2537 CH1 MET A 180 -6.290 17.782 28.198 1.00 0.00 H +ATOM 2538 CH2 MET A 180 -6.928 16.624 29.390 1.00 0.00 H +ATOM 2539 CH3 MET A 180 -7.841 18.104 29.009 1.00 0.00 H +ATOM 2540 N GLY A 181 -9.984 17.239 34.316 1.00 44.37 N +ATOM 2541 CA GLY A 181 -10.573 15.994 34.761 1.00 41.51 C +ATOM 2542 C GLY A 181 -9.552 14.864 34.702 1.00 39.61 C +ATOM 2543 O GLY A 181 -9.088 14.413 35.748 1.00 39.53 O +ATOM 2544 NH GLY A 181 -9.523 17.851 34.974 1.00 0.00 H +ATOM 2545 CH13 GLY A 181 -11.424 15.748 34.126 1.00 0.00 H +ATOM 2546 CH22 GLY A 181 -10.931 16.107 35.784 1.00 0.00 H +ATOM 2547 N ARG A 182 -9.242 14.393 33.492 1.00 36.99 N +ATOM 2548 CA ARG A 182 -8.197 13.367 33.204 1.00 34.11 C +ATOM 2549 C ARG A 182 -8.053 13.364 31.693 1.00 33.48 C +ATOM 2550 O ARG A 182 -9.073 13.430 30.988 1.00 33.52 O +ATOM 2551 CB ARG A 182 -8.599 11.943 33.708 1.00 34.28 C +ATOM 2552 CG ARG A 182 -7.554 10.823 33.531 1.00 28.96 C +ATOM 2553 CD ARG A 182 -8.126 9.418 33.501 1.00 28.40 C +ATOM 2554 NE ARG A 182 -9.121 9.278 32.438 1.00 30.92 N +ATOM 2555 CZ ARG A 182 -10.436 9.118 32.610 1.00 31.50 C +ATOM 2556 NH1 ARG A 182 -10.956 9.073 33.827 1.00 32.71 N +ATOM 2557 NH2 ARG A 182 -11.251 9.034 31.537 1.00 32.74 N +ATOM 2558 NH ARG A 182 -9.732 14.733 32.677 1.00 0.00 H +ATOM 2559 CH ARG A 182 -7.254 13.665 33.662 1.00 0.00 H +ATOM 2560 CH13 ARG A 182 -9.531 11.643 33.229 1.00 0.00 H +ATOM 2561 CH22 ARG A 182 -8.887 12.002 34.758 1.00 0.00 H +ATOM 2562 CH13 ARG A 182 -6.812 10.893 34.326 1.00 0.00 H +ATOM 2563 CH22 ARG A 182 -6.986 11.001 32.618 1.00 0.00 H +ATOM 2564 CH12 ARG A 182 -8.588 9.194 34.462 1.00 0.00 H +ATOM 2565 CH23 ARG A 182 -7.320 8.702 33.341 1.00 0.00 H +ATOM 2566 NH ARG A 182 -8.734 9.311 31.506 1.00 0.00 H +ATOM 2567 NH11 ARG A 182 -11.952 8.952 33.947 1.00 0.00 H +ATOM 2568 NH12 ARG A 182 -10.357 9.160 34.636 1.00 0.00 H +ATOM 2569 NH2 ARG A 182 -12.245 8.913 31.666 1.00 0.00 H +ATOM 2570 N GLY A 183 -6.820 13.275 31.188 1.00 31.84 N +ATOM 2571 CA GLY A 183 -6.601 13.324 29.758 1.00 30.04 C +ATOM 2572 C GLY A 183 -5.431 14.184 29.332 1.00 29.33 C +ATOM 2573 O GLY A 183 -4.543 14.489 30.122 1.00 29.82 O +ATOM 2574 NH GLY A 183 -6.028 13.172 31.806 1.00 0.00 H +ATOM 2575 CH13 GLY A 183 -7.507 13.678 29.266 1.00 0.00 H +ATOM 2576 CH22 GLY A 183 -6.462 12.311 29.379 1.00 0.00 H +ATOM 2577 N THR A 184 -5.447 14.570 28.060 1.00 28.17 N +ATOM 2578 CA THR A 184 -4.352 15.243 27.388 1.00 25.93 C +ATOM 2579 C THR A 184 -4.931 16.126 26.298 1.00 25.83 C +ATOM 2580 O THR A 184 -5.819 15.693 25.564 1.00 24.49 O +ATOM 2581 CB THR A 184 -3.360 14.202 26.782 1.00 26.09 C +ATOM 2582 OG1 THR A 184 -2.825 13.382 27.826 1.00 25.19 O +ATOM 2583 CG2 THR A 184 -2.118 14.890 26.102 1.00 24.78 C +ATOM 2584 NH THR A 184 -6.263 14.399 27.491 1.00 0.00 H +ATOM 2585 CH THR A 184 -3.820 15.866 28.107 1.00 0.00 H +ATOM 2586 CH THR A 184 -3.880 13.579 26.054 1.00 0.00 H +ATOM 2587 OH1 THR A 184 -2.215 12.743 27.451 1.00 0.00 H +ATOM 2588 CH21 THR A 184 -1.456 14.126 25.695 1.00 0.00 H +ATOM 2589 CH22 THR A 184 -2.458 15.541 25.297 1.00 0.00 H +ATOM 2590 CH23 THR A 184 -1.578 15.480 26.843 1.00 0.00 H +ATOM 2591 N LYS A 185 -4.421 17.365 26.216 1.00 26.16 N +ATOM 2592 CA LYS A 185 -4.635 18.267 25.058 1.00 26.82 C +ATOM 2593 C LYS A 185 -3.275 18.514 24.454 1.00 26.85 C +ATOM 2594 O LYS A 185 -2.322 18.890 25.162 1.00 26.20 O +ATOM 2595 CB LYS A 185 -5.214 19.632 25.460 1.00 26.39 C +ATOM 2596 CG LYS A 185 -6.435 19.543 26.305 1.00 30.42 C +ATOM 2597 CD LYS A 185 -6.913 20.867 26.939 1.00 38.85 C +ATOM 2598 CE LYS A 185 -7.179 21.983 25.920 1.00 46.18 C +ATOM 2599 NZ LYS A 185 -6.814 23.332 26.506 1.00 50.94 N +ATOM 2600 NH LYS A 185 -3.856 17.730 26.970 1.00 0.00 H +ATOM 2601 CH LYS A 185 -5.286 17.787 24.327 1.00 0.00 H +ATOM 2602 CH13 LYS A 185 -5.437 20.209 24.562 1.00 0.00 H +ATOM 2603 CH22 LYS A 185 -4.452 20.207 25.986 1.00 0.00 H +ATOM 2604 CH13 LYS A 185 -6.276 18.805 27.091 1.00 0.00 H +ATOM 2605 CH22 LYS A 185 -7.247 19.111 25.720 1.00 0.00 H +ATOM 2606 CH13 LYS A 185 -6.174 21.208 27.664 1.00 0.00 H +ATOM 2607 CH22 LYS A 185 -7.817 20.684 27.519 1.00 0.00 H +ATOM 2608 CH12 LYS A 185 -8.234 21.980 25.645 1.00 0.00 H +ATOM 2609 CH23 LYS A 185 -6.586 21.804 25.023 1.00 0.00 H +ATOM 2610 NH1 LYS A 185 -6.994 24.055 25.825 1.00 0.00 H +ATOM 2611 NH2 LYS A 185 -7.370 23.502 27.332 1.00 0.00 H +ATOM 2612 N VAL A 186 -3.177 18.294 23.151 1.00 27.37 N +ATOM 2613 CA VAL A 186 -1.976 18.666 22.433 1.00 27.44 C +ATOM 2614 C VAL A 186 -2.341 19.848 21.546 1.00 28.56 C +ATOM 2615 O VAL A 186 -3.131 19.704 20.610 1.00 26.92 O +ATOM 2616 CB VAL A 186 -1.450 17.507 21.572 1.00 28.36 C +ATOM 2617 CG1 VAL A 186 -0.304 18.015 20.673 1.00 24.71 C +ATOM 2618 CG2 VAL A 186 -1.059 16.328 22.486 1.00 27.66 C +ATOM 2619 NH VAL A 186 -3.943 17.864 22.652 1.00 0.00 H +ATOM 2620 CH VAL A 186 -1.207 18.969 23.144 1.00 0.00 H +ATOM 2621 CH VAL A 186 -2.262 17.175 20.925 1.00 0.00 H +ATOM 2622 CH11 VAL A 186 0.070 17.194 20.062 1.00 0.00 H +ATOM 2623 CH12 VAL A 186 -0.674 18.810 20.026 1.00 0.00 H +ATOM 2624 CH13 VAL A 186 0.503 18.401 21.296 1.00 0.00 H +ATOM 2625 CH21 VAL A 186 -0.685 15.504 21.878 1.00 0.00 H +ATOM 2626 CH22 VAL A 186 -0.282 16.648 23.180 1.00 0.00 H +ATOM 2627 CH23 VAL A 186 -1.933 15.997 23.047 1.00 0.00 H +ATOM 2628 N ILE A 187 -1.798 21.020 21.882 1.00 29.24 N +ATOM 2629 CA ILE A 187 -2.144 22.236 21.163 1.00 29.91 C +ATOM 2630 C ILE A 187 -1.071 22.503 20.101 1.00 30.14 C +ATOM 2631 O ILE A 187 0.055 22.835 20.431 1.00 30.51 O +ATOM 2632 CB ILE A 187 -2.312 23.437 22.137 1.00 30.50 C +ATOM 2633 CG1 ILE A 187 -3.293 23.077 23.247 1.00 29.60 C +ATOM 2634 CG2 ILE A 187 -2.748 24.738 21.373 1.00 27.92 C +ATOM 2635 CD1 ILE A 187 -3.299 24.077 24.326 1.00 29.60 C +ATOM 2636 NH ILE A 187 -1.138 21.070 22.644 1.00 0.00 H +ATOM 2637 CH ILE A 187 -3.094 22.073 20.655 1.00 0.00 H +ATOM 2638 CH ILE A 187 -1.343 23.630 22.598 1.00 0.00 H +ATOM 2639 CH13 ILE A 187 -3.033 22.102 23.658 1.00 0.00 H +ATOM 2640 CH12 ILE A 187 -4.296 22.988 22.830 1.00 0.00 H +ATOM 2641 CH21 ILE A 187 -2.856 25.558 22.083 1.00 0.00 H +ATOM 2642 CH22 ILE A 187 -1.991 24.997 20.633 1.00 0.00 H +ATOM 2643 CH23 ILE A 187 -3.700 24.564 20.872 1.00 0.00 H +ATOM 2644 CH11 ILE A 187 -4.012 23.779 25.094 1.00 0.00 H +ATOM 2645 CH12 ILE A 187 -2.303 24.147 24.763 1.00 0.00 H +ATOM 2646 CH13 ILE A 187 -3.586 25.047 23.921 1.00 0.00 H +ATOM 2647 N LEU A 188 -1.419 22.299 18.835 1.00 30.72 N +ATOM 2648 CA LEU A 188 -0.483 22.519 17.750 1.00 30.08 C +ATOM 2649 C LEU A 188 -0.620 23.970 17.364 1.00 31.98 C +ATOM 2650 O LEU A 188 -1.678 24.359 16.867 1.00 33.63 O +ATOM 2651 CB LEU A 188 -0.778 21.631 16.552 1.00 28.88 C +ATOM 2652 CG LEU A 188 -0.715 20.135 16.783 1.00 27.09 C +ATOM 2653 CD1 LEU A 188 -1.256 19.448 15.570 1.00 27.54 C +ATOM 2654 CD2 LEU A 188 0.710 19.678 17.138 1.00 23.21 C +ATOM 2655 NH LEU A 188 -2.352 21.984 18.612 1.00 0.00 H +ATOM 2656 CH LEU A 188 0.531 22.330 18.101 1.00 0.00 H +ATOM 2657 CH13 LEU A 188 -0.107 21.896 15.735 1.00 0.00 H +ATOM 2658 CH22 LEU A 188 -1.755 21.890 16.145 1.00 0.00 H +ATOM 2659 CH LEU A 188 -1.365 19.896 17.624 1.00 0.00 H +ATOM 2660 CH11 LEU A 188 -1.219 18.369 15.716 1.00 0.00 H +ATOM 2661 CH12 LEU A 188 -2.288 19.757 15.407 1.00 0.00 H +ATOM 2662 CH13 LEU A 188 -0.655 19.717 14.701 1.00 0.00 H +ATOM 2663 CH21 LEU A 188 0.717 18.600 17.297 1.00 0.00 H +ATOM 2664 CH22 LEU A 188 1.387 19.929 16.321 1.00 0.00 H +ATOM 2665 CH23 LEU A 188 1.037 20.181 18.048 1.00 0.00 H +ATOM 2666 N HIS A 189 0.423 24.775 17.641 1.00 32.16 N +ATOM 2667 CA HIS A 189 0.524 26.145 17.112 1.00 32.46 C +ATOM 2668 C HIS A 189 1.122 26.091 15.716 1.00 32.28 C +ATOM 2669 O HIS A 189 2.321 25.923 15.538 1.00 32.64 O +ATOM 2670 CB HIS A 189 1.397 27.011 18.007 1.00 32.10 C +ATOM 2671 CG HIS A 189 0.942 27.052 19.440 1.00 33.53 C +ATOM 2672 ND1 HIS A 189 0.040 27.983 19.913 1.00 34.83 N +ATOM 2673 CD2 HIS A 189 1.256 26.269 20.495 1.00 33.63 C +ATOM 2674 CE1 HIS A 189 -0.165 27.783 21.202 1.00 35.52 C +ATOM 2675 NE2 HIS A 189 0.568 26.751 21.582 1.00 35.62 N +ATOM 2676 NH HIS A 189 1.173 24.445 18.231 1.00 0.00 H +ATOM 2677 CH HIS A 189 -0.474 26.581 17.057 1.00 0.00 H +ATOM 2678 CH13 HIS A 189 1.429 28.025 17.609 1.00 0.00 H +ATOM 2679 CH22 HIS A 189 2.426 26.653 17.964 1.00 0.00 H +ATOM 2680 NH1 HIS A 189 -0.349 28.673 19.286 1.00 0.00 H +ATOM 2681 CH2 HIS A 189 1.940 25.443 20.370 1.00 0.00 H +ATOM 2682 CH1 HIS A 189 -0.843 28.423 21.747 1.00 0.00 H +ATOM 2683 N LEU A 190 0.275 26.219 14.711 1.00 32.37 N +ATOM 2684 CA LEU A 190 0.697 25.911 13.346 1.00 32.33 C +ATOM 2685 C LEU A 190 1.639 26.947 12.730 1.00 33.28 C +ATOM 2686 O LEU A 190 1.574 28.168 13.041 1.00 32.00 O +ATOM 2687 CB LEU A 190 -0.533 25.714 12.459 1.00 31.49 C +ATOM 2688 CG LEU A 190 -1.495 24.553 12.773 1.00 31.53 C +ATOM 2689 CD1 LEU A 190 -2.674 24.591 11.847 1.00 29.86 C +ATOM 2690 CD2 LEU A 190 -0.815 23.169 12.665 1.00 30.90 C +ATOM 2691 NH LEU A 190 -0.670 26.531 14.884 1.00 0.00 H +ATOM 2692 CH LEU A 190 1.232 24.962 13.377 1.00 0.00 H +ATOM 2693 CH13 LEU A 190 -0.214 25.641 11.419 1.00 0.00 H +ATOM 2694 CH22 LEU A 190 -1.099 26.645 12.423 1.00 0.00 H +ATOM 2695 CH LEU A 190 -1.858 24.677 13.793 1.00 0.00 H +ATOM 2696 CH11 LEU A 190 -3.346 23.765 12.080 1.00 0.00 H +ATOM 2697 CH12 LEU A 190 -3.204 25.536 11.971 1.00 0.00 H +ATOM 2698 CH13 LEU A 190 -2.330 24.500 10.817 1.00 0.00 H +ATOM 2699 CH21 LEU A 190 -1.540 22.388 12.897 1.00 0.00 H +ATOM 2700 CH22 LEU A 190 -0.439 23.026 11.652 1.00 0.00 H +ATOM 2701 CH23 LEU A 190 0.014 23.115 13.370 1.00 0.00 H +ATOM 2702 N LYS A 191 2.523 26.442 11.859 1.00 34.33 N +ATOM 2703 CA LYS A 191 3.329 27.288 11.006 1.00 35.66 C +ATOM 2704 C LYS A 191 2.389 28.019 10.061 1.00 37.47 C +ATOM 2705 O LYS A 191 1.381 27.433 9.595 1.00 37.74 O +ATOM 2706 CB LYS A 191 4.300 26.451 10.190 1.00 34.47 C +ATOM 2707 CG LYS A 191 5.390 25.729 10.977 1.00 36.66 C +ATOM 2708 CD LYS A 191 6.216 24.824 10.043 1.00 39.06 C +ATOM 2709 CE LYS A 191 6.796 23.628 10.780 1.00 41.10 C +ATOM 2710 NZ LYS A 191 8.001 23.028 10.127 1.00 43.72 N +ATOM 2711 NH LYS A 191 2.642 25.442 11.783 1.00 0.00 H +ATOM 2712 CH LYS A 191 3.879 28.008 11.612 1.00 0.00 H +ATOM 2713 CH13 LYS A 191 4.762 27.078 9.428 1.00 0.00 H +ATOM 2714 CH22 LYS A 191 3.741 25.724 9.601 1.00 0.00 H +ATOM 2715 CH13 LYS A 191 4.932 25.123 11.759 1.00 0.00 H +ATOM 2716 CH22 LYS A 191 6.046 26.463 11.445 1.00 0.00 H +ATOM 2717 CH13 LYS A 191 7.025 25.404 9.599 1.00 0.00 H +ATOM 2718 CH22 LYS A 191 5.585 24.475 9.225 1.00 0.00 H +ATOM 2719 CH12 LYS A 191 6.027 22.864 10.890 1.00 0.00 H +ATOM 2720 CH23 LYS A 191 7.045 23.919 11.800 1.00 0.00 H +ATOM 2721 NH1 LYS A 191 8.325 22.243 10.674 1.00 0.00 H +ATOM 2722 NH2 LYS A 191 7.760 22.714 9.198 1.00 0.00 H +ATOM 2723 N GLU A 192 2.750 29.264 9.738 1.00 38.73 N +ATOM 2724 CA GLU A 192 2.039 30.124 8.767 1.00 40.53 C +ATOM 2725 C GLU A 192 1.515 29.474 7.487 1.00 39.59 C +ATOM 2726 O GLU A 192 0.410 29.788 7.023 1.00 39.54 O +ATOM 2727 CB GLU A 192 2.942 31.292 8.375 1.00 41.85 C +ATOM 2728 CG GLU A 192 2.326 32.355 7.453 1.00 48.20 C +ATOM 2729 CD GLU A 192 3.204 33.596 7.420 1.00 56.86 C +ATOM 2730 OE1 GLU A 192 4.284 33.513 6.798 1.00 61.81 O +ATOM 2731 OE2 GLU A 192 2.859 34.623 8.060 1.00 60.48 O +ATOM 2732 NH GLU A 192 3.563 29.682 10.168 1.00 0.00 H +ATOM 2733 CH GLU A 192 1.178 30.546 9.286 1.00 0.00 H +ATOM 2734 CH13 GLU A 192 3.852 30.904 7.918 1.00 0.00 H +ATOM 2735 CH22 GLU A 192 3.318 31.774 9.278 1.00 0.00 H +ATOM 2736 CH13 GLU A 192 1.334 32.622 7.818 1.00 0.00 H +ATOM 2737 CH22 GLU A 192 2.231 31.951 6.445 1.00 0.00 H +ATOM 2738 OH2 GLU A 192 3.515 35.313 7.937 1.00 0.00 H +ATOM 2739 N ASP A 193 2.311 28.579 6.907 1.00 39.99 N +ATOM 2740 CA ASP A 193 1.945 27.940 5.651 1.00 39.70 C +ATOM 2741 C ASP A 193 1.312 26.556 5.864 1.00 38.34 C +ATOM 2742 O ASP A 193 1.190 25.766 4.916 1.00 37.86 O +ATOM 2743 CB ASP A 193 3.164 27.907 4.693 1.00 41.58 C +ATOM 2744 CG ASP A 193 4.344 27.079 5.245 1.00 44.08 C +ATOM 2745 OD1 ASP A 193 4.309 26.676 6.438 1.00 48.43 O +ATOM 2746 OD2 ASP A 193 5.357 26.781 4.558 1.00 47.59 O +ATOM 2747 NH ASP A 193 3.190 28.330 7.338 1.00 0.00 H +ATOM 2748 CH ASP A 193 1.188 28.568 5.182 1.00 0.00 H +ATOM 2749 CH13 ASP A 193 3.497 28.926 4.496 1.00 0.00 H +ATOM 2750 CH22 ASP A 193 2.856 27.501 3.729 1.00 0.00 H +ATOM 2751 OH2 ASP A 193 5.966 26.265 5.092 1.00 0.00 H +ATOM 2752 N GLN A 194 0.887 26.285 7.099 1.00 37.04 N +ATOM 2753 CA GLN A 194 0.232 25.012 7.453 1.00 35.15 C +ATOM 2754 C GLN A 194 -1.253 25.142 7.878 1.00 35.27 C +ATOM 2755 O GLN A 194 -1.851 24.188 8.384 1.00 34.90 O +ATOM 2756 CB GLN A 194 1.031 24.295 8.535 1.00 34.02 C +ATOM 2757 CG GLN A 194 2.411 23.790 8.135 1.00 33.56 C +ATOM 2758 CD GLN A 194 2.524 23.177 6.706 1.00 33.41 C +ATOM 2759 OE1 GLN A 194 3.406 23.561 5.945 1.00 37.09 O +ATOM 2760 NE2 GLN A 194 1.685 22.225 6.382 1.00 29.82 N +ATOM 2761 NH GLN A 194 1.009 26.965 7.836 1.00 0.00 H +ATOM 2762 CH GLN A 194 0.257 24.381 6.565 1.00 0.00 H +ATOM 2763 CH13 GLN A 194 0.443 23.464 8.924 1.00 0.00 H +ATOM 2764 CH22 GLN A 194 1.125 24.947 9.404 1.00 0.00 H +ATOM 2765 CH13 GLN A 194 2.753 23.059 8.868 1.00 0.00 H +ATOM 2766 CH22 GLN A 194 3.134 24.599 8.237 1.00 0.00 H +ATOM 2767 NH21 GLN A 194 1.728 21.804 5.465 1.00 0.00 H +ATOM 2768 NH22 GLN A 194 0.995 21.912 7.049 1.00 0.00 H +ATOM 2769 N THR A 195 -1.845 26.320 7.654 1.00 35.16 N +ATOM 2770 CA THR A 195 -3.233 26.604 8.024 1.00 34.60 C +ATOM 2771 C THR A 195 -4.281 25.768 7.297 1.00 34.40 C +ATOM 2772 O THR A 195 -5.470 25.829 7.639 1.00 33.95 O +ATOM 2773 CB THR A 195 -3.571 28.086 7.903 1.00 35.00 C +ATOM 2774 OG1 THR A 195 -3.348 28.514 6.559 1.00 36.56 O +ATOM 2775 CG2 THR A 195 -2.592 28.937 8.719 1.00 36.43 C +ATOM 2776 NH THR A 195 -1.331 27.067 7.209 1.00 0.00 H +ATOM 2777 CH THR A 195 -3.324 26.355 9.081 1.00 0.00 H +ATOM 2778 CH THR A 195 -4.600 28.277 8.207 1.00 0.00 H +ATOM 2779 OH1 THR A 195 -3.560 29.447 6.480 1.00 0.00 H +ATOM 2780 CH21 THR A 195 -2.853 29.990 8.617 1.00 0.00 H +ATOM 2781 CH22 THR A 195 -2.647 28.649 9.769 1.00 0.00 H +ATOM 2782 CH23 THR A 195 -1.578 28.778 8.352 1.00 0.00 H +ATOM 2783 N GLU A 196 -3.857 24.933 6.357 1.00 34.02 N +ATOM 2784 CA GLU A 196 -4.811 24.015 5.740 1.00 34.85 C +ATOM 2785 C GLU A 196 -5.399 23.022 6.759 1.00 34.77 C +ATOM 2786 O GLU A 196 -6.515 22.494 6.582 1.00 34.32 O +ATOM 2787 CB GLU A 196 -4.166 23.293 4.554 1.00 34.56 C +ATOM 2788 CG GLU A 196 -3.260 22.149 4.939 1.00 34.93 C +ATOM 2789 CD GLU A 196 -2.479 21.594 3.750 1.00 35.78 C +ATOM 2790 OE1 GLU A 196 -1.485 22.217 3.365 1.00 35.57 O +ATOM 2791 OE2 GLU A 196 -2.854 20.533 3.198 1.00 36.39 O +ATOM 2792 NH GLU A 196 -2.886 24.938 6.077 1.00 0.00 H +ATOM 2793 CH GLU A 196 -5.636 24.612 5.351 1.00 0.00 H +ATOM 2794 CH13 GLU A 196 -3.606 24.011 3.955 1.00 0.00 H +ATOM 2795 CH22 GLU A 196 -4.946 22.927 3.886 1.00 0.00 H +ATOM 2796 CH13 GLU A 196 -3.853 21.352 5.387 1.00 0.00 H +ATOM 2797 CH22 GLU A 196 -2.562 22.482 5.707 1.00 0.00 H +ATOM 2798 OH2 GLU A 196 -2.261 20.322 2.473 1.00 0.00 H +ATOM 2799 N TYR A 197 -4.642 22.764 7.824 1.00 34.39 N +ATOM 2800 CA TYR A 197 -5.073 21.816 8.851 1.00 34.77 C +ATOM 2801 C TYR A 197 -6.069 22.414 9.838 1.00 35.55 C +ATOM 2802 O TYR A 197 -6.462 21.782 10.806 1.00 36.38 O +ATOM 2803 CB TYR A 197 -3.858 21.205 9.528 1.00 34.23 C +ATOM 2804 CG TYR A 197 -2.996 20.510 8.503 1.00 32.18 C +ATOM 2805 CD1 TYR A 197 -3.448 19.358 7.861 1.00 26.35 C +ATOM 2806 CD2 TYR A 197 -1.752 21.037 8.142 1.00 28.39 C +ATOM 2807 CE1 TYR A 197 -2.663 18.725 6.880 1.00 28.46 C +ATOM 2808 CE2 TYR A 197 -0.948 20.419 7.168 1.00 29.64 C +ATOM 2809 CZ TYR A 197 -1.419 19.263 6.538 1.00 31.89 C +ATOM 2810 OH TYR A 197 -0.645 18.639 5.596 1.00 29.73 O +ATOM 2811 NH TYR A 197 -3.751 23.227 7.934 1.00 0.00 H +ATOM 2812 CH TYR A 197 -5.588 21.005 8.336 1.00 0.00 H +ATOM 2813 CH13 TYR A 197 -4.184 20.484 10.277 1.00 0.00 H +ATOM 2814 CH22 TYR A 197 -3.281 21.991 10.015 1.00 0.00 H +ATOM 2815 CH1 TYR A 197 -4.411 18.941 8.115 1.00 0.00 H +ATOM 2816 CH2 TYR A 197 -1.390 21.938 8.614 1.00 0.00 H +ATOM 2817 CH1 TYR A 197 -3.023 17.829 6.396 1.00 0.00 H +ATOM 2818 CH2 TYR A 197 0.015 20.838 6.918 1.00 0.00 H +ATOM 2819 OH TYR A 197 0.171 19.129 5.476 1.00 0.00 H +ATOM 2820 N LEU A 198 -6.494 23.636 9.554 1.00 36.73 N +ATOM 2821 CA LEU A 198 -7.568 24.301 10.269 1.00 38.78 C +ATOM 2822 C LEU A 198 -8.874 24.222 9.480 1.00 39.36 C +ATOM 2823 O LEU A 198 -9.906 24.668 9.956 1.00 40.84 O +ATOM 2824 CB LEU A 198 -7.218 25.789 10.499 1.00 39.55 C +ATOM 2825 CG LEU A 198 -6.016 26.209 11.373 1.00 40.31 C +ATOM 2826 CD1 LEU A 198 -5.775 27.696 11.268 1.00 36.21 C +ATOM 2827 CD2 LEU A 198 -6.206 25.798 12.819 1.00 43.67 C +ATOM 2828 NH LEU A 198 -6.065 24.158 8.803 1.00 0.00 H +ATOM 2829 CH LEU A 198 -7.706 23.815 11.235 1.00 0.00 H +ATOM 2830 CH13 LEU A 198 -8.108 26.309 10.853 1.00 0.00 H +ATOM 2831 CH22 LEU A 198 -7.139 26.285 9.532 1.00 0.00 H +ATOM 2832 CH LEU A 198 -5.131 25.699 10.993 1.00 0.00 H +ATOM 2833 CH11 LEU A 198 -4.924 27.972 11.891 1.00 0.00 H +ATOM 2834 CH12 LEU A 198 -5.565 27.958 10.231 1.00 0.00 H +ATOM 2835 CH13 LEU A 198 -6.661 28.233 11.606 1.00 0.00 H +ATOM 2836 CH21 LEU A 198 -5.340 26.110 13.403 1.00 0.00 H +ATOM 2837 CH22 LEU A 198 -7.103 26.273 13.217 1.00 0.00 H +ATOM 2838 CH23 LEU A 198 -6.312 24.715 12.878 1.00 0.00 H +ATOM 2839 N GLU A 199 -8.833 23.693 8.265 1.00 39.82 N +ATOM 2840 CA GLU A 199 -10.013 23.661 7.405 1.00 40.76 C +ATOM 2841 C GLU A 199 -10.749 22.351 7.602 1.00 40.25 C +ATOM 2842 O GLU A 199 -10.133 21.257 7.662 1.00 39.91 O +ATOM 2843 CB GLU A 199 -9.608 23.763 5.933 1.00 41.36 C +ATOM 2844 CG GLU A 199 -9.537 25.154 5.323 1.00 46.28 C +ATOM 2845 CD GLU A 199 -8.730 25.094 4.024 1.00 57.58 C +ATOM 2846 OE1 GLU A 199 -9.058 24.242 3.117 1.00 60.32 O +ATOM 2847 OE2 GLU A 199 -7.732 25.865 3.915 1.00 62.41 O +ATOM 2848 NH GLU A 199 -7.971 23.300 7.914 1.00 0.00 H +ATOM 2849 CH GLU A 199 -10.672 24.491 7.660 1.00 0.00 H +ATOM 2850 CH13 GLU A 199 -10.275 23.143 5.334 1.00 0.00 H +ATOM 2851 CH22 GLU A 199 -8.652 23.260 5.789 1.00 0.00 H +ATOM 2852 CH13 GLU A 199 -9.049 25.833 6.023 1.00 0.00 H +ATOM 2853 CH22 GLU A 199 -10.545 25.508 5.108 1.00 0.00 H +ATOM 2854 OH2 GLU A 199 -7.315 25.731 3.061 1.00 0.00 H +ATOM 2855 N GLU A 200 -12.069 22.448 7.649 1.00 40.26 N +ATOM 2856 CA GLU A 200 -12.880 21.303 8.052 1.00 40.64 C +ATOM 2857 C GLU A 200 -12.770 20.094 7.090 1.00 38.95 C +ATOM 2858 O GLU A 200 -12.565 18.949 7.513 1.00 38.94 O +ATOM 2859 CB GLU A 200 -14.329 21.747 8.212 1.00 41.43 C +ATOM 2860 CG GLU A 200 -15.309 20.586 8.320 1.00 45.15 C +ATOM 2861 CD GLU A 200 -16.696 21.061 8.616 1.00 52.21 C +ATOM 2862 OE1 GLU A 200 -17.093 22.138 8.081 1.00 54.26 O +ATOM 2863 OE2 GLU A 200 -17.378 20.356 9.397 1.00 56.67 O +ATOM 2864 NH GLU A 200 -12.520 23.318 7.405 1.00 0.00 H +ATOM 2865 CH GLU A 200 -12.526 20.978 9.030 1.00 0.00 H +ATOM 2866 CH13 GLU A 200 -14.609 22.379 7.369 1.00 0.00 H +ATOM 2867 CH22 GLU A 200 -14.418 22.379 9.095 1.00 0.00 H +ATOM 2868 CH13 GLU A 200 -14.982 19.908 9.108 1.00 0.00 H +ATOM 2869 CH22 GLU A 200 -15.310 20.024 7.386 1.00 0.00 H +ATOM 2870 OH2 GLU A 200 -18.244 20.753 9.514 1.00 0.00 H +ATOM 2871 N ARG A 201 -12.927 20.379 5.807 1.00 38.09 N +ATOM 2872 CA ARG A 201 -12.861 19.385 4.747 1.00 38.76 C +ATOM 2873 C ARG A 201 -11.508 18.675 4.747 1.00 36.97 C +ATOM 2874 O ARG A 201 -11.435 17.477 4.467 1.00 36.70 O +ATOM 2875 CB ARG A 201 -13.137 20.046 3.387 1.00 39.16 C +ATOM 2876 CG ARG A 201 -12.137 21.172 3.114 1.00 45.40 C +ATOM 2877 CD ARG A 201 -12.683 22.428 2.449 1.00 52.46 C +ATOM 2878 NE ARG A 201 -11.596 23.281 1.959 1.00 56.96 N +ATOM 2879 CZ ARG A 201 -11.611 23.912 0.786 1.00 59.54 C +ATOM 2880 NH1 ARG A 201 -12.652 23.792 -0.034 1.00 58.61 N +ATOM 2881 NH2 ARG A 201 -10.576 24.661 0.428 1.00 61.96 N +ATOM 2882 NH ARG A 201 -13.104 21.331 5.519 1.00 0.00 H +ATOM 2883 CH ARG A 201 -13.637 18.641 4.928 1.00 0.00 H +ATOM 2884 CH13 ARG A 201 -14.149 20.450 3.379 1.00 0.00 H +ATOM 2885 CH22 ARG A 201 -13.065 19.297 2.598 1.00 0.00 H +ATOM 2886 CH13 ARG A 201 -11.311 20.782 2.520 1.00 0.00 H +ATOM 2887 CH22 ARG A 201 -11.642 21.446 4.046 1.00 0.00 H +ATOM 2888 CH12 ARG A 201 -13.286 22.985 3.166 1.00 0.00 H +ATOM 2889 CH23 ARG A 201 -13.327 22.147 1.616 1.00 0.00 H +ATOM 2890 NH ARG A 201 -10.800 23.376 2.573 1.00 0.00 H +ATOM 2891 NH11 ARG A 201 -12.654 24.274 -0.921 1.00 0.00 H +ATOM 2892 NH12 ARG A 201 -13.440 23.219 0.231 1.00 0.00 H +ATOM 2893 NH2 ARG A 201 -10.583 25.141 -0.461 1.00 0.00 H +ATOM 2894 N ARG A 202 -10.457 19.424 5.091 1.00 35.59 N +ATOM 2895 CA ARG A 202 -9.085 18.912 5.148 1.00 33.69 C +ATOM 2896 C ARG A 202 -8.959 17.893 6.263 1.00 32.70 C +ATOM 2897 O ARG A 202 -8.464 16.792 6.020 1.00 31.66 O +ATOM 2898 CB ARG A 202 -8.058 20.067 5.301 1.00 32.79 C +ATOM 2899 CG ARG A 202 -6.595 19.697 5.120 1.00 30.88 C +ATOM 2900 CD ARG A 202 -6.251 18.804 3.909 1.00 31.92 C +ATOM 2901 NE ARG A 202 -4.802 18.570 3.782 1.00 28.94 N +ATOM 2902 CZ ARG A 202 -4.234 17.402 3.482 1.00 32.43 C +ATOM 2903 NH1 ARG A 202 -4.978 16.328 3.242 1.00 32.78 N +ATOM 2904 NH2 ARG A 202 -2.910 17.302 3.395 1.00 31.92 N +ATOM 2905 NH ARG A 202 -10.587 20.397 5.329 1.00 0.00 H +ATOM 2906 CH ARG A 202 -8.879 18.404 4.206 1.00 0.00 H +ATOM 2907 CH13 ARG A 202 -8.191 20.540 6.274 1.00 0.00 H +ATOM 2908 CH22 ARG A 202 -8.314 20.869 4.609 1.00 0.00 H +ATOM 2909 CH13 ARG A 202 -6.229 19.223 6.031 1.00 0.00 H +ATOM 2910 CH22 ARG A 202 -5.997 20.608 5.076 1.00 0.00 H +ATOM 2911 CH12 ARG A 202 -6.624 19.270 2.997 1.00 0.00 H +ATOM 2912 CH23 ARG A 202 -6.765 17.848 4.006 1.00 0.00 H +ATOM 2913 NH ARG A 202 -4.227 19.385 3.943 1.00 0.00 H +ATOM 2914 NH11 ARG A 202 -4.537 15.448 3.016 1.00 0.00 H +ATOM 2915 NH12 ARG A 202 -5.985 16.391 3.286 1.00 0.00 H +ATOM 2916 NH2 ARG A 202 -2.484 16.415 3.167 1.00 0.00 H +ATOM 2917 N ILE A 203 -9.411 18.260 7.470 1.00 32.36 N +ATOM 2918 CA ILE A 203 -9.326 17.376 8.649 1.00 32.10 C +ATOM 2919 C ILE A 203 -10.137 16.092 8.433 1.00 33.56 C +ATOM 2920 O ILE A 203 -9.594 14.994 8.690 1.00 33.53 O +ATOM 2921 CB ILE A 203 -9.686 18.107 10.007 1.00 32.08 C +ATOM 2922 CG1 ILE A 203 -8.801 19.338 10.232 1.00 31.33 C +ATOM 2923 CG2 ILE A 203 -9.582 17.153 11.200 1.00 31.39 C +ATOM 2924 CD1 ILE A 203 -9.411 20.395 11.153 1.00 30.26 C +ATOM 2925 NH ILE A 203 -9.828 19.171 7.597 1.00 0.00 H +ATOM 2926 CH ILE A 203 -8.283 17.071 8.731 1.00 0.00 H +ATOM 2927 CH ILE A 203 -10.720 18.446 9.940 1.00 0.00 H +ATOM 2928 CH13 ILE A 203 -8.562 19.792 9.270 1.00 0.00 H +ATOM 2929 CH12 ILE A 203 -7.838 19.022 10.633 1.00 0.00 H +ATOM 2930 CH21 ILE A 203 -9.836 17.687 12.116 1.00 0.00 H +ATOM 2931 CH22 ILE A 203 -10.273 16.321 11.062 1.00 0.00 H +ATOM 2932 CH23 ILE A 203 -8.564 16.771 11.273 1.00 0.00 H +ATOM 2933 CH11 ILE A 203 -8.719 21.230 11.257 1.00 0.00 H +ATOM 2934 CH12 ILE A 203 -10.349 20.752 10.727 1.00 0.00 H +ATOM 2935 CH13 ILE A 203 -9.601 19.958 12.133 1.00 0.00 H +ATOM 2936 N LYS A 204 -11.389 16.232 7.938 1.00 33.56 N +ATOM 2937 CA LYS A 204 -12.281 15.108 7.616 1.00 34.28 C +ATOM 2938 C LYS A 204 -11.587 14.151 6.663 1.00 33.98 C +ATOM 2939 O LYS A 204 -11.546 12.938 6.899 1.00 32.94 O +ATOM 2940 CB LYS A 204 -13.540 15.591 6.878 1.00 34.96 C +ATOM 2941 CG LYS A 204 -14.759 15.911 7.688 1.00 39.81 C +ATOM 2942 CD LYS A 204 -16.021 15.874 6.811 1.00 45.14 C +ATOM 2943 CE LYS A 204 -17.196 16.493 7.559 1.00 48.99 C +ATOM 2944 NZ LYS A 204 -17.194 17.979 7.449 1.00 53.39 N +ATOM 2945 NH LYS A 204 -11.764 17.154 7.768 1.00 0.00 H +ATOM 2946 CH LYS A 204 -12.563 14.584 8.529 1.00 0.00 H +ATOM 2947 CH13 LYS A 204 -13.803 14.865 6.109 1.00 0.00 H +ATOM 2948 CH22 LYS A 204 -13.284 16.454 6.263 1.00 0.00 H +ATOM 2949 CH13 LYS A 204 -14.652 16.902 8.129 1.00 0.00 H +ATOM 2950 CH22 LYS A 204 -14.858 15.187 8.497 1.00 0.00 H +ATOM 2951 CH13 LYS A 204 -16.256 14.840 6.557 1.00 0.00 H +ATOM 2952 CH22 LYS A 204 -15.841 16.432 5.892 1.00 0.00 H +ATOM 2953 CH12 LYS A 204 -17.148 16.207 8.610 1.00 0.00 H +ATOM 2954 CH23 LYS A 204 -18.130 16.101 7.156 1.00 0.00 H +ATOM 2955 NH1 LYS A 204 -17.983 18.356 7.954 1.00 0.00 H +ATOM 2956 NH2 LYS A 204 -16.338 18.345 7.841 1.00 0.00 H +ATOM 2957 N GLU A 205 -11.077 14.716 5.558 1.00 33.57 N +ATOM 2958 CA GLU A 205 -10.288 13.958 4.597 1.00 33.94 C +ATOM 2959 C GLU A 205 -9.183 13.075 5.269 1.00 33.45 C +ATOM 2960 O GLU A 205 -9.138 11.855 5.086 1.00 32.75 O +ATOM 2961 CB GLU A 205 -9.706 14.909 3.552 1.00 33.81 C +ATOM 2962 CG GLU A 205 -8.987 14.194 2.432 1.00 34.04 C +ATOM 2963 CD GLU A 205 -8.306 15.169 1.516 1.00 32.78 C +ATOM 2964 OE1 GLU A 205 -7.708 16.135 2.041 1.00 30.00 O +ATOM 2965 OE2 GLU A 205 -8.401 14.963 0.277 1.00 33.41 O +ATOM 2966 NH GLU A 205 -11.236 15.696 5.372 1.00 0.00 H +ATOM 2967 CH GLU A 205 -10.970 13.284 4.078 1.00 0.00 H +ATOM 2968 CH13 GLU A 205 -9.020 15.604 4.037 1.00 0.00 H +ATOM 2969 CH22 GLU A 205 -10.505 15.522 3.136 1.00 0.00 H +ATOM 2970 CH13 GLU A 205 -9.702 13.600 1.863 1.00 0.00 H +ATOM 2971 CH22 GLU A 205 -8.247 13.513 2.852 1.00 0.00 H +ATOM 2972 OH2 GLU A 205 -7.928 15.649 -0.199 1.00 0.00 H +ATOM 2973 N ILE A 206 -8.323 13.710 6.066 1.00 33.46 N +ATOM 2974 CA ILE A 206 -7.215 13.011 6.744 1.00 33.18 C +ATOM 2975 C ILE A 206 -7.707 11.953 7.756 1.00 32.79 C +ATOM 2976 O ILE A 206 -7.222 10.814 7.782 1.00 30.95 O +ATOM 2977 CB ILE A 206 -6.313 14.040 7.440 1.00 33.23 C +ATOM 2978 CG1 ILE A 206 -5.707 14.999 6.407 1.00 35.67 C +ATOM 2979 CG2 ILE A 206 -5.202 13.347 8.201 1.00 33.74 C +ATOM 2980 CD1 ILE A 206 -5.090 16.288 7.036 1.00 38.30 C +ATOM 2981 NH ILE A 206 -8.418 14.703 6.222 1.00 0.00 H +ATOM 2982 CH ILE A 206 -6.622 12.502 5.984 1.00 0.00 H +ATOM 2983 CH ILE A 206 -6.915 14.616 8.143 1.00 0.00 H +ATOM 2984 CH13 ILE A 206 -6.471 15.280 5.683 1.00 0.00 H +ATOM 2985 CH12 ILE A 206 -4.943 14.476 5.832 1.00 0.00 H +ATOM 2986 CH21 ILE A 206 -4.574 14.093 8.687 1.00 0.00 H +ATOM 2987 CH22 ILE A 206 -5.633 12.689 8.955 1.00 0.00 H +ATOM 2988 CH23 ILE A 206 -4.598 12.760 7.509 1.00 0.00 H +ATOM 2989 CH11 ILE A 206 -4.681 16.918 6.246 1.00 0.00 H +ATOM 2990 CH12 ILE A 206 -5.863 16.836 7.574 1.00 0.00 H +ATOM 2991 CH13 ILE A 206 -4.294 16.010 7.727 1.00 0.00 H +ATOM 2992 N VAL A 207 -8.680 12.339 8.595 1.00 32.41 N +ATOM 2993 CA VAL A 207 -9.261 11.385 9.531 1.00 32.19 C +ATOM 2994 C VAL A 207 -9.813 10.197 8.793 1.00 33.10 C +ATOM 2995 O VAL A 207 -9.553 9.082 9.177 1.00 32.92 O +ATOM 2996 CB VAL A 207 -10.284 12.010 10.498 1.00 32.48 C +ATOM 2997 CG1 VAL A 207 -11.010 10.906 11.334 1.00 29.37 C +ATOM 2998 CG2 VAL A 207 -9.586 13.044 11.381 1.00 29.36 C +ATOM 2999 NH VAL A 207 -9.012 13.293 8.579 1.00 0.00 H +ATOM 3000 CH VAL A 207 -8.440 11.014 10.145 1.00 0.00 H +ATOM 3001 CH VAL A 207 -11.035 12.529 9.903 1.00 0.00 H +ATOM 3002 CH11 VAL A 207 -11.727 11.373 12.009 1.00 0.00 H +ATOM 3003 CH12 VAL A 207 -11.534 10.226 10.662 1.00 0.00 H +ATOM 3004 CH13 VAL A 207 -10.276 10.348 11.915 1.00 0.00 H +ATOM 3005 CH21 VAL A 207 -10.310 13.486 12.065 1.00 0.00 H +ATOM 3006 CH22 VAL A 207 -8.795 12.559 11.953 1.00 0.00 H +ATOM 3007 CH23 VAL A 207 -9.154 13.825 10.755 1.00 0.00 H +ATOM 3008 N LYS A 208 -10.517 10.430 7.696 1.00 35.00 N +ATOM 3009 CA LYS A 208 -11.107 9.334 6.950 1.00 37.22 C +ATOM 3010 C LYS A 208 -10.036 8.442 6.281 1.00 37.55 C +ATOM 3011 O LYS A 208 -10.187 7.226 6.202 1.00 36.61 O +ATOM 3012 CB LYS A 208 -12.107 9.883 5.929 1.00 37.20 C +ATOM 3013 CG LYS A 208 -12.557 8.853 4.906 1.00 42.63 C +ATOM 3014 CD LYS A 208 -13.692 9.431 4.022 1.00 52.47 C +ATOM 3015 CE LYS A 208 -13.995 8.505 2.807 1.00 56.46 C +ATOM 3016 NZ LYS A 208 -15.484 8.309 2.617 1.00 59.81 N +ATOM 3017 NH LYS A 208 -10.647 11.377 7.371 1.00 0.00 H +ATOM 3018 CH LYS A 208 -11.661 8.714 7.655 1.00 0.00 H +ATOM 3019 CH13 LYS A 208 -11.666 10.736 5.413 1.00 0.00 H +ATOM 3020 CH22 LYS A 208 -12.978 10.278 6.452 1.00 0.00 H +ATOM 3021 CH13 LYS A 208 -12.916 7.962 5.421 1.00 0.00 H +ATOM 3022 CH22 LYS A 208 -11.712 8.574 4.276 1.00 0.00 H +ATOM 3023 CH13 LYS A 208 -13.404 10.419 3.662 1.00 0.00 H +ATOM 3024 CH22 LYS A 208 -14.594 9.549 4.622 1.00 0.00 H +ATOM 3025 CH12 LYS A 208 -13.518 7.537 2.961 1.00 0.00 H +ATOM 3026 CH23 LYS A 208 -13.568 8.941 1.904 1.00 0.00 H +ATOM 3027 NH1 LYS A 208 -15.646 7.706 1.824 1.00 0.00 H +ATOM 3028 NH2 LYS A 208 -15.877 7.887 3.446 1.00 0.00 H +ATOM 3029 N LYS A 209 -8.967 9.077 5.794 1.00 38.60 N +ATOM 3030 CA LYS A 209 -7.860 8.411 5.097 1.00 39.11 C +ATOM 3031 C LYS A 209 -6.956 7.533 6.001 1.00 38.82 C +ATOM 3032 O LYS A 209 -6.557 6.428 5.606 1.00 37.98 O +ATOM 3033 CB LYS A 209 -7.051 9.481 4.340 1.00 39.59 C +ATOM 3034 CG LYS A 209 -5.703 9.069 3.788 1.00 42.63 C +ATOM 3035 CD LYS A 209 -5.163 10.141 2.825 1.00 47.30 C +ATOM 3036 CE LYS A 209 -4.092 9.531 1.873 1.00 52.00 C +ATOM 3037 NZ LYS A 209 -3.273 10.538 1.042 1.00 52.16 N +ATOM 3038 NH LYS A 209 -8.885 10.079 5.895 1.00 0.00 H +ATOM 3039 CH LYS A 209 -8.301 7.753 4.348 1.00 0.00 H +ATOM 3040 CH13 LYS A 209 -6.924 10.354 4.981 1.00 0.00 H +ATOM 3041 CH22 LYS A 209 -7.660 9.886 3.532 1.00 0.00 H +ATOM 3042 CH13 LYS A 209 -5.802 8.122 3.258 1.00 0.00 H +ATOM 3043 CH22 LYS A 209 -5.000 8.933 4.610 1.00 0.00 H +ATOM 3044 CH13 LYS A 209 -4.718 10.954 3.399 1.00 0.00 H +ATOM 3045 CH22 LYS A 209 -5.985 10.546 2.235 1.00 0.00 H +ATOM 3046 CH12 LYS A 209 -4.571 8.818 1.203 1.00 0.00 H +ATOM 3047 CH23 LYS A 209 -3.412 8.905 2.451 1.00 0.00 H +ATOM 3048 NH1 LYS A 209 -2.612 10.039 0.463 1.00 0.00 H +ATOM 3049 NH2 LYS A 209 -3.895 11.076 0.455 1.00 0.00 H +ATOM 3050 N HIS A 210 -6.661 8.013 7.214 1.00 38.47 N +ATOM 3051 CA HIS A 210 -5.632 7.414 8.072 1.00 38.41 C +ATOM 3052 C HIS A 210 -6.141 6.928 9.403 1.00 38.55 C +ATOM 3053 O HIS A 210 -5.452 6.140 10.069 1.00 38.63 O +ATOM 3054 CB HIS A 210 -4.513 8.424 8.374 1.00 38.74 C +ATOM 3055 CG HIS A 210 -3.761 8.890 7.164 1.00 39.66 C +ATOM 3056 ND1 HIS A 210 -3.040 8.031 6.352 1.00 41.26 N +ATOM 3057 CD2 HIS A 210 -3.602 10.127 6.637 1.00 40.04 C +ATOM 3058 CE1 HIS A 210 -2.468 8.725 5.382 1.00 39.60 C +ATOM 3059 NE2 HIS A 210 -2.802 9.995 5.525 1.00 40.50 N +ATOM 3060 NH HIS A 210 -7.154 8.818 7.572 1.00 0.00 H +ATOM 3061 CH HIS A 210 -5.195 6.567 7.543 1.00 0.00 H +ATOM 3062 CH13 HIS A 210 -3.814 7.987 9.087 1.00 0.00 H +ATOM 3063 CH22 HIS A 210 -4.934 9.286 8.892 1.00 0.00 H +ATOM 3064 NH1 HIS A 210 -3.019 7.042 6.556 1.00 0.00 H +ATOM 3065 CH2 HIS A 210 -4.074 10.978 7.105 1.00 0.00 H +ATOM 3066 CH1 HIS A 210 -1.851 8.224 4.651 1.00 0.00 H +ATOM 3067 N SER A 211 -7.318 7.400 9.811 1.00 38.36 N +ATOM 3068 CA SER A 211 -7.788 7.168 11.182 1.00 38.98 C +ATOM 3069 C SER A 211 -9.214 6.648 11.262 1.00 39.51 C +ATOM 3070 O SER A 211 -9.891 6.827 12.276 1.00 38.52 O +ATOM 3071 CB SER A 211 -7.634 8.443 12.034 1.00 38.50 C +ATOM 3072 OG SER A 211 -6.276 8.836 12.134 1.00 38.20 O +ATOM 3073 NH SER A 211 -7.900 7.925 9.174 1.00 0.00 H +ATOM 3074 CH SER A 211 -7.142 6.407 11.620 1.00 0.00 H +ATOM 3075 CH12 SER A 211 -8.034 8.263 13.032 1.00 0.00 H +ATOM 3076 CH23 SER A 211 -8.213 9.251 11.586 1.00 0.00 H +ATOM 3077 OH SER A 211 -6.211 9.631 12.669 1.00 0.00 H +ATOM 3078 N GLN A 212 -9.657 5.992 10.196 1.00 40.48 N +ATOM 3079 CA GLN A 212 -11.070 5.585 10.068 1.00 41.71 C +ATOM 3080 C GLN A 212 -11.509 4.476 11.014 1.00 40.70 C +ATOM 3081 O GLN A 212 -12.672 4.377 11.298 1.00 40.94 O +ATOM 3082 CB GLN A 212 -11.413 5.226 8.618 1.00 42.20 C +ATOM 3083 CG GLN A 212 -10.749 3.948 8.115 1.00 48.07 C +ATOM 3084 CD GLN A 212 -9.452 4.135 7.278 1.00 54.59 C +ATOM 3085 OE1 GLN A 212 -8.344 4.364 7.825 1.00 58.90 O +ATOM 3086 NE2 GLN A 212 -9.583 3.974 5.962 1.00 55.73 N +ATOM 3087 NH GLN A 212 -9.022 5.759 9.446 1.00 0.00 H +ATOM 3088 CH GLN A 212 -11.668 6.461 10.320 1.00 0.00 H +ATOM 3089 CH13 GLN A 212 -11.140 6.056 7.966 1.00 0.00 H +ATOM 3090 CH22 GLN A 212 -12.494 5.136 8.514 1.00 0.00 H +ATOM 3091 CH13 GLN A 212 -11.471 3.372 7.536 1.00 0.00 H +ATOM 3092 CH22 GLN A 212 -10.539 3.295 8.962 1.00 0.00 H +ATOM 3093 NH21 GLN A 212 -8.781 4.081 5.358 1.00 0.00 H +ATOM 3094 NH22 GLN A 212 -10.485 3.745 5.569 1.00 0.00 H +ATOM 3095 N PHE A 213 -10.577 3.678 11.543 1.00 40.31 N +ATOM 3096 CA PHE A 213 -10.929 2.537 12.394 1.00 39.19 C +ATOM 3097 C PHE A 213 -10.567 2.681 13.871 1.00 38.14 C +ATOM 3098 O PHE A 213 -10.378 1.697 14.583 1.00 37.48 O +ATOM 3099 CB PHE A 213 -10.333 1.260 11.796 1.00 39.07 C +ATOM 3100 CG PHE A 213 -10.953 0.897 10.484 1.00 40.96 C +ATOM 3101 CD1 PHE A 213 -12.353 0.765 10.384 1.00 40.66 C +ATOM 3102 CD2 PHE A 213 -10.162 0.740 9.343 1.00 40.19 C +ATOM 3103 CE1 PHE A 213 -12.976 0.445 9.159 1.00 44.60 C +ATOM 3104 CE2 PHE A 213 -10.753 0.427 8.111 1.00 42.34 C +ATOM 3105 CZ PHE A 213 -12.175 0.277 8.007 1.00 42.99 C +ATOM 3106 NH PHE A 213 -9.599 3.853 11.360 1.00 0.00 H +ATOM 3107 CH PHE A 213 -12.013 2.431 12.345 1.00 0.00 H +ATOM 3108 CH13 PHE A 213 -10.463 0.436 12.498 1.00 0.00 H +ATOM 3109 CH22 PHE A 213 -9.258 1.388 11.666 1.00 0.00 H +ATOM 3110 CH1 PHE A 213 -12.973 0.909 11.257 1.00 0.00 H +ATOM 3111 CH2 PHE A 213 -9.091 0.860 9.408 1.00 0.00 H +ATOM 3112 CH1 PHE A 213 -14.049 0.332 9.112 1.00 0.00 H +ATOM 3113 CH2 PHE A 213 -10.137 0.298 7.234 1.00 0.00 H +ATOM 3114 CH PHE A 213 -12.635 0.038 7.060 1.00 0.00 H +ATOM 3115 N ILE A 214 -10.463 3.921 14.323 1.00 36.76 N +ATOM 3116 CA ILE A 214 -10.191 4.179 15.730 1.00 35.02 C +ATOM 3117 C ILE A 214 -11.442 3.829 16.589 1.00 34.98 C +ATOM 3118 O ILE A 214 -12.563 4.175 16.207 1.00 36.29 O +ATOM 3119 CB ILE A 214 -9.687 5.632 15.895 1.00 34.70 C +ATOM 3120 CG1 ILE A 214 -8.361 5.819 15.107 1.00 31.52 C +ATOM 3121 CG2 ILE A 214 -9.629 6.054 17.400 1.00 31.51 C +ATOM 3122 CD1 ILE A 214 -7.081 5.330 15.834 1.00 29.48 C +ATOM 3123 NH ILE A 214 -10.573 4.700 13.690 1.00 0.00 H +ATOM 3124 CH ILE A 214 -9.384 3.514 16.037 1.00 0.00 H +ATOM 3125 CH ILE A 214 -10.427 6.275 15.419 1.00 0.00 H +ATOM 3126 CH13 ILE A 214 -8.245 6.870 14.841 1.00 0.00 H +ATOM 3127 CH12 ILE A 214 -8.441 5.318 14.143 1.00 0.00 H +ATOM 3128 CH21 ILE A 214 -9.271 7.081 17.476 1.00 0.00 H +ATOM 3129 CH22 ILE A 214 -10.626 5.984 17.836 1.00 0.00 H +ATOM 3130 CH23 ILE A 214 -8.950 5.392 17.938 1.00 0.00 H +ATOM 3131 CH11 ILE A 214 -6.212 5.506 15.199 1.00 0.00 H +ATOM 3132 CH12 ILE A 214 -6.963 5.876 16.770 1.00 0.00 H +ATOM 3133 CH13 ILE A 214 -7.167 4.264 16.044 1.00 0.00 H +ATOM 3134 N GLY A 215 -11.256 3.128 17.707 1.00 33.50 N +ATOM 3135 CA GLY A 215 -12.378 2.627 18.490 1.00 33.93 C +ATOM 3136 C GLY A 215 -12.975 3.518 19.571 1.00 34.01 C +ATOM 3137 O GLY A 215 -13.419 3.030 20.644 1.00 34.21 O +ATOM 3138 NH GLY A 215 -10.319 2.932 18.030 1.00 0.00 H +ATOM 3139 CH13 GLY A 215 -12.105 1.668 18.930 1.00 0.00 H +ATOM 3140 CH22 GLY A 215 -13.171 2.309 17.813 1.00 0.00 H +ATOM 3141 N TYR A 216 -12.971 4.826 19.313 1.00 32.64 N +ATOM 3142 CA TYR A 216 -13.522 5.816 20.227 1.00 31.96 C +ATOM 3143 C TYR A 216 -14.132 6.822 19.305 1.00 31.35 C +ATOM 3144 O TYR A 216 -13.684 6.959 18.163 1.00 31.68 O +ATOM 3145 CB TYR A 216 -12.405 6.457 21.080 1.00 31.50 C +ATOM 3146 CG TYR A 216 -11.697 5.417 21.929 1.00 32.70 C +ATOM 3147 CD1 TYR A 216 -12.247 5.010 23.164 1.00 30.99 C +ATOM 3148 CD2 TYR A 216 -10.518 4.774 21.472 1.00 30.91 C +ATOM 3149 CE1 TYR A 216 -11.642 4.030 23.931 1.00 28.85 C +ATOM 3150 CE2 TYR A 216 -9.904 3.775 22.232 1.00 27.36 C +ATOM 3151 CZ TYR A 216 -10.475 3.416 23.473 1.00 30.43 C +ATOM 3152 OH TYR A 216 -9.906 2.441 24.265 1.00 24.40 O +ATOM 3153 NH TYR A 216 -12.573 5.169 18.451 1.00 0.00 H +ATOM 3154 CH TYR A 216 -14.284 5.368 20.865 1.00 0.00 H +ATOM 3155 CH13 TYR A 216 -12.836 7.221 21.727 1.00 0.00 H +ATOM 3156 CH22 TYR A 216 -11.682 6.944 20.425 1.00 0.00 H +ATOM 3157 CH1 TYR A 216 -13.157 5.466 23.526 1.00 0.00 H +ATOM 3158 CH2 TYR A 216 -10.082 5.055 20.524 1.00 0.00 H +ATOM 3159 CH1 TYR A 216 -12.073 3.744 24.879 1.00 0.00 H +ATOM 3160 CH2 TYR A 216 -9.009 3.292 21.868 1.00 0.00 H +ATOM 3161 OH TYR A 216 -9.115 2.103 23.838 1.00 0.00 H +ATOM 3162 N PRO A 217 -15.154 7.532 19.757 1.00 31.33 N +ATOM 3163 CA PRO A 217 -15.707 8.596 18.920 1.00 31.13 C +ATOM 3164 C PRO A 217 -14.663 9.710 18.809 1.00 31.01 C +ATOM 3165 O PRO A 217 -14.001 10.058 19.784 1.00 30.26 O +ATOM 3166 CB PRO A 217 -16.977 9.044 19.680 1.00 32.68 C +ATOM 3167 CG PRO A 217 -16.987 8.305 21.006 1.00 29.33 C +ATOM 3168 CD PRO A 217 -15.827 7.421 21.069 1.00 31.25 C +ATOM 3169 CH PRO A 217 -15.966 8.213 17.933 1.00 0.00 H +ATOM 3170 CH13 PRO A 217 -17.860 8.768 19.104 1.00 0.00 H +ATOM 3171 CH22 PRO A 217 -16.930 10.117 19.863 1.00 0.00 H +ATOM 3172 CH13 PRO A 217 -17.899 7.713 21.085 1.00 0.00 H +ATOM 3173 CH22 PRO A 217 -16.940 9.025 21.823 1.00 0.00 H +ATOM 3174 CH13 PRO A 217 -15.152 7.765 21.853 1.00 0.00 H +ATOM 3175 CH22 PRO A 217 -16.162 6.394 21.219 1.00 0.00 H +ATOM 3176 N ILE A 218 -14.467 10.181 17.586 1.00 31.50 N +ATOM 3177 CA ILE A 218 -13.636 11.327 17.261 1.00 30.96 C +ATOM 3178 C ILE A 218 -14.542 12.450 16.748 1.00 31.47 C +ATOM 3179 O ILE A 218 -15.064 12.371 15.635 1.00 31.10 O +ATOM 3180 CB ILE A 218 -12.641 10.969 16.152 1.00 31.08 C +ATOM 3181 CG1 ILE A 218 -11.762 9.770 16.549 1.00 29.82 C +ATOM 3182 CG2 ILE A 218 -11.852 12.231 15.651 1.00 30.28 C +ATOM 3183 CD1 ILE A 218 -10.824 9.348 15.419 1.00 25.38 C +ATOM 3184 NH ILE A 218 -14.912 9.736 16.796 1.00 0.00 H +ATOM 3185 CH ILE A 218 -13.099 11.660 18.149 1.00 0.00 H +ATOM 3186 CH ILE A 218 -13.241 10.634 15.306 1.00 0.00 H +ATOM 3187 CH13 ILE A 218 -12.399 8.929 16.825 1.00 0.00 H +ATOM 3188 CH12 ILE A 218 -11.175 10.027 17.431 1.00 0.00 H +ATOM 3189 CH21 ILE A 218 -11.156 11.937 14.865 1.00 0.00 H +ATOM 3190 CH22 ILE A 218 -12.554 12.966 15.258 1.00 0.00 H +ATOM 3191 CH23 ILE A 218 -11.297 12.667 16.482 1.00 0.00 H +ATOM 3192 CH11 ILE A 218 -10.223 8.499 15.743 1.00 0.00 H +ATOM 3193 CH12 ILE A 218 -11.411 9.064 14.546 1.00 0.00 H +ATOM 3194 CH13 ILE A 218 -10.168 10.179 15.161 1.00 0.00 H +ATOM 3195 N THR A 219 -14.693 13.514 17.533 1.00 32.16 N +ATOM 3196 CA THR A 219 -15.546 14.632 17.117 1.00 32.39 C +ATOM 3197 C THR A 219 -14.735 15.773 16.502 1.00 33.06 C +ATOM 3198 O THR A 219 -13.888 16.398 17.166 1.00 32.80 O +ATOM 3199 CB THR A 219 -16.314 15.117 18.313 1.00 32.90 C +ATOM 3200 OG1 THR A 219 -17.034 13.998 18.865 1.00 33.71 O +ATOM 3201 CG2 THR A 219 -17.418 16.193 17.932 1.00 33.10 C +ATOM 3202 NH THR A 219 -14.218 13.556 18.423 1.00 0.00 H +ATOM 3203 CH THR A 219 -16.255 14.270 16.373 1.00 0.00 H +ATOM 3204 CH THR A 219 -15.631 15.527 19.057 1.00 0.00 H +ATOM 3205 OH1 THR A 219 -17.533 14.286 19.633 1.00 0.00 H +ATOM 3206 CH21 THR A 219 -17.943 16.510 18.833 1.00 0.00 H +ATOM 3207 CH22 THR A 219 -16.940 17.056 17.468 1.00 0.00 H +ATOM 3208 CH23 THR A 219 -18.129 15.753 17.233 1.00 0.00 H +ATOM 3209 N LEU A 220 -14.991 16.048 15.221 1.00 33.22 N +ATOM 3210 CA LEU A 220 -14.387 17.202 14.590 1.00 32.90 C +ATOM 3211 C LEU A 220 -15.249 18.465 14.808 1.00 33.33 C +ATOM 3212 O LEU A 220 -16.263 18.688 14.125 1.00 33.18 O +ATOM 3213 CB LEU A 220 -14.074 16.914 13.109 1.00 32.99 C +ATOM 3214 CG LEU A 220 -13.577 18.142 12.302 1.00 33.45 C +ATOM 3215 CD1 LEU A 220 -12.250 18.801 12.845 1.00 29.85 C +ATOM 3216 CD2 LEU A 220 -13.507 17.839 10.826 1.00 34.27 C +ATOM 3217 NH LEU A 220 -15.608 15.450 14.690 1.00 0.00 H +ATOM 3218 CH LEU A 220 -13.434 17.376 15.089 1.00 0.00 H +ATOM 3219 CH13 LEU A 220 -14.960 16.500 12.627 1.00 0.00 H +ATOM 3220 CH22 LEU A 220 -13.334 16.117 13.045 1.00 0.00 H +ATOM 3221 CH LEU A 220 -14.351 18.901 12.412 1.00 0.00 H +ATOM 3222 CH11 LEU A 220 -11.982 19.651 12.217 1.00 0.00 H +ATOM 3223 CH12 LEU A 220 -12.405 19.142 13.869 1.00 0.00 H +ATOM 3224 CH13 LEU A 220 -11.445 18.067 12.825 1.00 0.00 H +ATOM 3225 CH21 LEU A 220 -13.155 18.720 10.290 1.00 0.00 H +ATOM 3226 CH22 LEU A 220 -12.817 17.012 10.657 1.00 0.00 H +ATOM 3227 CH23 LEU A 220 -14.498 17.565 10.463 1.00 0.00 H +ATOM 3228 N PHE A 221 -14.830 19.277 15.781 1.00 34.37 N +ATOM 3229 CA PHE A 221 -15.433 20.571 16.079 1.00 34.55 C +ATOM 3230 C PHE A 221 -15.277 21.500 14.868 1.00 36.71 C +ATOM 3231 O PHE A 221 -14.238 21.495 14.191 1.00 36.16 O +ATOM 3232 CB PHE A 221 -14.726 21.255 17.261 1.00 32.62 C +ATOM 3233 CG PHE A 221 -15.111 20.761 18.640 1.00 31.80 C +ATOM 3234 CD1 PHE A 221 -15.183 19.383 18.953 1.00 29.05 C +ATOM 3235 CD2 PHE A 221 -15.287 21.681 19.679 1.00 28.36 C +ATOM 3236 CE1 PHE A 221 -15.497 18.954 20.256 1.00 29.70 C +ATOM 3237 CE2 PHE A 221 -15.588 21.264 20.975 1.00 28.14 C +ATOM 3238 CZ PHE A 221 -15.716 19.897 21.270 1.00 29.68 C +ATOM 3239 NH PHE A 221 -14.050 19.007 16.363 1.00 0.00 H +ATOM 3240 CH PHE A 221 -16.490 20.440 16.309 1.00 0.00 H +ATOM 3241 CH13 PHE A 221 -14.892 22.331 17.205 1.00 0.00 H +ATOM 3242 CH22 PHE A 221 -13.647 21.166 17.135 1.00 0.00 H +ATOM 3243 CH1 PHE A 221 -14.996 18.645 18.187 1.00 0.00 H +ATOM 3244 CH2 PHE A 221 -15.190 22.739 19.486 1.00 0.00 H +ATOM 3245 CH1 PHE A 221 -15.569 17.899 20.474 1.00 0.00 H +ATOM 3246 CH2 PHE A 221 -15.724 21.994 21.759 1.00 0.00 H +ATOM 3247 CH PHE A 221 -15.980 19.569 22.265 1.00 0.00 H +ATOM 3248 N VAL A 222 -16.293 22.324 14.611 1.00 39.23 N +ATOM 3249 CA VAL A 222 -16.212 23.301 13.531 1.00 42.36 C +ATOM 3250 C VAL A 222 -16.122 24.734 14.097 1.00 43.95 C +ATOM 3251 O VAL A 222 -16.483 24.967 15.232 1.00 44.45 O +ATOM 3252 CB VAL A 222 -17.369 23.118 12.521 1.00 42.33 C +ATOM 3253 CG1 VAL A 222 -17.476 21.681 12.113 1.00 43.39 C +ATOM 3254 CG2 VAL A 222 -18.668 23.536 13.095 1.00 43.17 C +ATOM 3255 NH VAL A 222 -17.134 22.277 15.168 1.00 0.00 H +ATOM 3256 CH VAL A 222 -15.283 23.109 12.994 1.00 0.00 H +ATOM 3257 CH VAL A 222 -17.164 23.721 11.637 1.00 0.00 H +ATOM 3258 CH11 VAL A 222 -18.294 21.565 11.402 1.00 0.00 H +ATOM 3259 CH12 VAL A 222 -16.543 21.364 11.647 1.00 0.00 H +ATOM 3260 CH13 VAL A 222 -17.669 21.067 12.992 1.00 0.00 H +ATOM 3261 CH21 VAL A 222 -19.456 23.392 12.355 1.00 0.00 H +ATOM 3262 CH22 VAL A 222 -18.886 22.935 13.978 1.00 0.00 H +ATOM 3263 CH23 VAL A 222 -18.620 24.588 13.375 1.00 0.00 H +ATOM 3264 N GLU A 223 -15.619 25.690 13.330 1.00 46.70 N +ATOM 3265 CA GLU A 223 -15.616 27.088 13.785 1.00 48.98 C +ATOM 3266 C GLU A 223 -16.912 27.809 13.411 1.00 50.28 C +ATOM 3267 O GLU A 223 -17.365 27.664 12.274 1.00 51.03 O +ATOM 3268 CB GLU A 223 -14.450 27.765 13.143 1.00 49.32 C +ATOM 3269 CG GLU A 223 -13.156 27.273 13.733 1.00 51.67 C +ATOM 3270 CD GLU A 223 -12.051 28.292 13.569 1.00 52.76 C +ATOM 3271 OE1 GLU A 223 -12.191 29.432 14.068 1.00 54.30 O +ATOM 3272 OE2 GLU A 223 -11.062 27.934 12.915 1.00 52.94 O +ATOM 3273 NH GLU A 223 -15.234 25.461 12.425 1.00 0.00 H +ATOM 3274 CH GLU A 223 -15.492 27.112 14.868 1.00 0.00 H +ATOM 3275 CH13 GLU A 223 -14.530 28.842 13.290 1.00 0.00 H +ATOM 3276 CH22 GLU A 223 -14.459 27.566 12.071 1.00 0.00 H +ATOM 3277 CH13 GLU A 223 -12.866 26.342 13.246 1.00 0.00 H +ATOM 3278 CH22 GLU A 223 -13.298 27.060 14.792 1.00 0.00 H +ATOM 3279 OH2 GLU A 223 -10.427 28.653 12.874 1.00 0.00 H +ATOM 3280 N LYS A 224 -17.505 28.648 14.271 1.00 51.92 N +ATOM 3281 CA LYS A 224 -16.885 29.440 15.328 1.00 53.33 C +ATOM 3282 C LYS A 224 -17.851 29.626 16.544 1.00 53.43 C +ATOM 3283 O LYS A 224 -17.476 29.652 17.739 1.00 53.09 O +ATOM 3284 CB LYS A 224 -16.523 30.812 14.719 1.00 53.99 C +ATOM 3285 CG LYS A 224 -17.281 31.147 13.409 1.00 56.86 C +ATOM 3286 CD LYS A 224 -16.362 31.743 12.340 1.00 61.95 C +ATOM 3287 CE LYS A 224 -16.928 31.544 10.938 1.00 65.16 C +ATOM 3288 NZ LYS A 224 -17.737 32.741 10.567 1.00 68.63 N +ATOM 3289 NH LYS A 224 -18.504 28.790 14.230 1.00 0.00 H +ATOM 3290 CH LYS A 224 -15.975 28.943 15.664 1.00 0.00 H +ATOM 3291 CH LYS A 224 -18.898 29.736 16.304 1.00 0.00 H +ATOM 3292 CH13 LYS A 224 -15.449 30.854 14.536 1.00 0.00 H +ATOM 3293 CH22 LYS A 224 -16.710 31.594 15.455 1.00 0.00 H +ATOM 3294 CH13 LYS A 224 -18.087 31.848 13.626 1.00 0.00 H +ATOM 3295 CH22 LYS A 224 -17.750 30.243 13.021 1.00 0.00 H +ATOM 3296 CH13 LYS A 224 -15.380 31.275 12.404 1.00 0.00 H +ATOM 3297 CH22 LYS A 224 -16.228 32.808 12.529 1.00 0.00 H +ATOM 3298 CH12 LYS A 224 -17.563 30.658 10.925 1.00 0.00 H +ATOM 3299 CH23 LYS A 224 -16.109 31.426 10.229 1.00 0.00 H +ATOM 3300 NH1 LYS A 224 -18.116 32.617 9.639 1.00 0.00 H +ATOM 3301 NH2 LYS A 224 -18.493 32.854 11.227 1.00 0.00 H +TER 3302 LYS A 224 +CONECT 1 2 10 11 +CONECT 2 1 3 5 12 +CONECT 3 2 4 +CONECT 3 4 +CONECT 4 3 +CONECT 4 3 +CONECT 5 2 6 13 14 +CONECT 6 5 7 15 16 +CONECT 7 6 8 9 +CONECT 7 8 +CONECT 8 7 +CONECT 8 7 +CONECT 9 7 17 +CONECT 18 19 25 +CONECT 19 18 20 22 26 +CONECT 20 19 21 +CONECT 20 21 +CONECT 21 20 +CONECT 21 20 +CONECT 22 19 23 24 27 +CONECT 23 22 28 29 30 +CONECT 24 22 31 32 33 +CONECT 34 35 43 +CONECT 35 34 36 38 44 +CONECT 36 35 37 +CONECT 36 37 +CONECT 37 36 +CONECT 37 36 +CONECT 38 35 39 45 46 +CONECT 39 38 40 47 48 +CONECT 40 39 41 42 +CONECT 40 41 +CONECT 41 40 +CONECT 41 40 +CONECT 42 40 49 +CONECT 50 51 57 +CONECT 51 50 52 54 58 +CONECT 52 51 53 +CONECT 52 53 +CONECT 53 52 +CONECT 53 52 +CONECT 54 51 55 56 59 +CONECT 55 54 60 +CONECT 56 54 61 62 63 +CONECT 64 65 75 +CONECT 65 64 66 68 76 +CONECT 66 65 67 +CONECT 66 67 +CONECT 67 66 +CONECT 67 66 +CONECT 68 65 69 77 78 +CONECT 69 68 70 71 +CONECT 69 70 +CONECT 70 69 72 79 +CONECT 70 69 +CONECT 71 69 73 80 +CONECT 71 73 +CONECT 72 70 74 81 +CONECT 72 74 +CONECT 73 71 74 82 +CONECT 73 71 +CONECT 74 72 73 83 +CONECT 74 72 +CONECT 84 85 89 +CONECT 85 84 86 88 90 +CONECT 86 85 87 +CONECT 86 87 +CONECT 87 86 +CONECT 87 86 +CONECT 88 85 91 92 93 +CONECT 94 95 105 +CONECT 95 94 96 98 106 +CONECT 96 95 97 +CONECT 96 97 +CONECT 97 96 +CONECT 97 96 +CONECT 98 95 99 107 108 +CONECT 99 98 100 101 +CONECT 99 100 +CONECT 100 99 102 109 +CONECT 100 99 +CONECT 101 99 103 110 +CONECT 101 103 +CONECT 102 100 104 111 +CONECT 102 104 +CONECT 103 101 104 112 +CONECT 103 101 +CONECT 104 102 103 113 +CONECT 104 102 +CONECT 114 115 123 +CONECT 115 114 116 118 124 +CONECT 116 115 117 +CONECT 116 117 +CONECT 117 116 +CONECT 117 116 +CONECT 118 115 119 125 126 +CONECT 119 118 120 127 128 +CONECT 120 119 121 122 +CONECT 120 121 +CONECT 121 120 +CONECT 121 120 +CONECT 122 120 129 130 +CONECT 131 132 136 +CONECT 132 131 133 135 137 +CONECT 133 132 134 +CONECT 133 134 +CONECT 134 133 +CONECT 134 133 +CONECT 135 132 138 139 140 +CONECT 141 142 150 +CONECT 142 141 143 145 151 +CONECT 143 142 144 +CONECT 143 144 +CONECT 144 143 +CONECT 144 143 +CONECT 145 142 146 152 153 +CONECT 146 145 147 154 155 +CONECT 147 146 148 149 +CONECT 147 148 +CONECT 148 147 +CONECT 148 147 +CONECT 149 147 156 +CONECT 157 158 165 +CONECT 158 157 159 161 166 +CONECT 159 158 160 +CONECT 159 160 +CONECT 160 159 +CONECT 160 159 +CONECT 161 158 162 163 167 +CONECT 162 161 164 168 169 +CONECT 163 161 170 171 172 +CONECT 164 162 173 174 175 +CONECT 176 177 181 +CONECT 177 176 178 180 182 +CONECT 178 177 179 +CONECT 178 179 +CONECT 179 178 +CONECT 179 178 +CONECT 180 177 183 184 185 +CONECT 186 187 195 +CONECT 187 186 188 190 196 +CONECT 188 187 189 +CONECT 188 189 +CONECT 189 188 +CONECT 189 188 +CONECT 190 187 191 197 198 +CONECT 191 190 192 199 200 +CONECT 192 191 193 194 +CONECT 192 193 +CONECT 193 192 +CONECT 193 192 +CONECT 194 192 201 202 +CONECT 203 204 211 +CONECT 204 203 205 207 212 +CONECT 205 204 206 +CONECT 205 206 +CONECT 206 205 +CONECT 206 205 +CONECT 207 204 208 213 214 +CONECT 208 207 209 210 215 +CONECT 209 208 216 217 218 +CONECT 210 208 219 220 221 +CONECT 222 223 230 +CONECT 223 222 224 226 231 +CONECT 224 223 225 +CONECT 224 225 +CONECT 225 224 +CONECT 225 224 +CONECT 226 223 227 232 233 +CONECT 227 226 228 234 235 +CONECT 228 227 229 +CONECT 229 228 236 237 238 +CONECT 239 240 245 +CONECT 240 239 241 243 246 +CONECT 241 240 242 +CONECT 241 242 +CONECT 242 241 +CONECT 242 241 +CONECT 243 240 244 247 248 +CONECT 244 243 249 +CONECT 250 251 258 +CONECT 251 250 252 254 259 +CONECT 252 251 253 +CONECT 252 253 +CONECT 253 252 +CONECT 253 252 +CONECT 254 251 255 260 261 +CONECT 255 254 256 257 262 +CONECT 256 255 263 264 265 +CONECT 257 255 266 267 268 +CONECT 269 270 277 +CONECT 270 269 271 273 278 +CONECT 271 270 272 288 +CONECT 271 272 +CONECT 272 271 +CONECT 272 271 +CONECT 273 270 274 275 279 +CONECT 274 273 276 280 281 +CONECT 275 273 282 283 284 +CONECT 276 274 285 286 287 +CONECT 288 271 289 296 +CONECT 289 288 290 292 297 +CONECT 290 289 291 +CONECT 290 291 +CONECT 291 290 +CONECT 291 290 +CONECT 292 289 293 294 298 +CONECT 293 292 295 299 300 +CONECT 294 292 301 302 303 +CONECT 295 293 304 305 306 +CONECT 307 308 315 +CONECT 308 307 309 311 316 +CONECT 309 308 310 +CONECT 309 310 +CONECT 310 309 +CONECT 310 309 +CONECT 311 308 312 317 318 +CONECT 312 311 313 314 +CONECT 312 313 +CONECT 313 312 +CONECT 313 312 +CONECT 314 312 319 320 +CONECT 321 322 328 +CONECT 322 321 323 325 329 +CONECT 323 322 324 +CONECT 323 324 +CONECT 324 323 +CONECT 324 323 +CONECT 325 322 326 327 330 +CONECT 326 325 331 +CONECT 327 325 332 333 334 +CONECT 335 336 346 +CONECT 336 335 337 339 347 +CONECT 337 336 338 +CONECT 337 338 +CONECT 338 337 +CONECT 338 337 +CONECT 339 336 340 348 349 +CONECT 340 339 341 342 +CONECT 340 341 +CONECT 341 340 343 350 +CONECT 341 340 +CONECT 342 340 344 351 +CONECT 342 344 +CONECT 343 341 345 352 +CONECT 343 345 +CONECT 344 342 345 353 +CONECT 344 342 +CONECT 345 343 344 354 +CONECT 345 343 +CONECT 355 356 367 +CONECT 356 355 357 359 368 +CONECT 357 356 358 +CONECT 357 358 +CONECT 358 357 +CONECT 358 357 +CONECT 359 356 360 369 370 +CONECT 360 359 361 362 +CONECT 360 361 +CONECT 361 360 363 371 +CONECT 361 360 +CONECT 362 360 364 372 +CONECT 362 364 +CONECT 363 361 365 373 +CONECT 363 365 +CONECT 364 362 365 374 +CONECT 364 362 +CONECT 365 363 364 366 +CONECT 365 363 +CONECT 366 365 375 +CONECT 376 377 382 +CONECT 377 376 378 380 383 +CONECT 378 377 379 +CONECT 378 379 +CONECT 379 378 +CONECT 379 378 +CONECT 380 377 381 384 385 +CONECT 381 380 386 +CONECT 387 388 395 +CONECT 388 387 389 391 396 +CONECT 389 388 390 +CONECT 389 390 +CONECT 390 389 +CONECT 390 389 +CONECT 391 388 392 397 398 +CONECT 392 391 393 394 +CONECT 392 393 +CONECT 393 392 +CONECT 393 392 +CONECT 394 392 399 400 +CONECT 401 402 410 +CONECT 402 401 403 405 411 +CONECT 403 402 404 +CONECT 403 404 +CONECT 404 403 +CONECT 404 403 +CONECT 405 402 406 412 413 +CONECT 406 405 407 414 415 +CONECT 407 406 408 416 417 +CONECT 408 407 409 418 419 +CONECT 409 408 420 421 +CONECT 422 423 431 +CONECT 423 422 424 426 432 +CONECT 424 423 425 +CONECT 424 425 +CONECT 425 424 +CONECT 425 424 +CONECT 426 423 427 433 434 +CONECT 427 426 428 435 436 +CONECT 428 427 429 430 +CONECT 428 429 +CONECT 429 428 +CONECT 429 428 +CONECT 430 428 437 +CONECT 438 439 446 +CONECT 439 438 440 442 447 +CONECT 440 439 441 +CONECT 440 441 +CONECT 441 440 +CONECT 441 440 +CONECT 442 439 443 444 448 +CONECT 443 442 445 449 450 +CONECT 444 442 451 452 453 +CONECT 445 443 454 455 456 +CONECT 457 458 468 +CONECT 458 457 459 461 469 +CONECT 459 458 460 +CONECT 459 460 +CONECT 460 459 +CONECT 460 459 +CONECT 461 458 462 470 471 +CONECT 462 461 463 464 +CONECT 462 463 +CONECT 463 462 465 472 +CONECT 463 462 +CONECT 464 462 466 473 +CONECT 464 466 +CONECT 465 463 467 474 +CONECT 465 467 +CONECT 466 464 467 475 +CONECT 466 464 +CONECT 467 465 466 476 +CONECT 467 465 +CONECT 477 478 485 +CONECT 478 477 479 481 486 +CONECT 479 478 480 +CONECT 479 480 +CONECT 480 479 +CONECT 480 479 +CONECT 481 478 482 487 488 +CONECT 482 481 483 484 489 +CONECT 483 482 490 491 492 +CONECT 484 482 493 494 495 +CONECT 496 497 507 +CONECT 497 496 498 500 508 +CONECT 498 497 499 +CONECT 498 499 +CONECT 499 498 +CONECT 499 498 +CONECT 500 497 501 509 510 +CONECT 501 500 502 511 512 +CONECT 502 501 503 513 514 +CONECT 503 502 504 515 +CONECT 504 503 505 506 +CONECT 504 506 +CONECT 505 504 516 517 +CONECT 506 504 518 +CONECT 506 504 +CONECT 519 520 528 +CONECT 520 519 521 523 529 +CONECT 521 520 522 +CONECT 521 522 +CONECT 522 521 +CONECT 522 521 +CONECT 523 520 524 530 531 +CONECT 524 523 525 532 533 +CONECT 525 524 526 527 +CONECT 525 526 +CONECT 526 525 +CONECT 526 525 +CONECT 527 525 534 +CONECT 535 536 543 +CONECT 536 535 537 539 544 +CONECT 537 536 538 +CONECT 537 538 +CONECT 538 537 +CONECT 538 537 +CONECT 539 536 540 545 546 +CONECT 540 539 541 542 547 +CONECT 541 540 548 549 550 +CONECT 542 540 551 552 553 +CONECT 554 555 562 +CONECT 555 554 556 558 563 +CONECT 556 555 557 +CONECT 556 557 +CONECT 557 556 +CONECT 557 556 +CONECT 558 555 559 560 564 +CONECT 559 558 561 565 566 +CONECT 560 558 567 568 569 +CONECT 561 559 570 571 572 +CONECT 573 574 579 +CONECT 574 573 575 577 580 +CONECT 575 574 576 +CONECT 575 576 +CONECT 576 575 +CONECT 576 575 +CONECT 577 574 578 581 582 +CONECT 578 577 583 +CONECT 584 585 592 +CONECT 585 584 586 588 593 +CONECT 586 585 587 +CONECT 586 587 +CONECT 587 586 +CONECT 587 586 +CONECT 588 585 589 594 595 +CONECT 589 588 590 591 +CONECT 589 590 +CONECT 590 589 +CONECT 590 589 +CONECT 591 589 596 597 +CONECT 598 599 604 +CONECT 599 598 600 602 605 +CONECT 600 599 601 609 +CONECT 600 601 +CONECT 601 600 +CONECT 601 600 +CONECT 602 599 603 606 607 +CONECT 603 602 608 +CONECT 609 600 610 615 +CONECT 610 609 611 613 616 +CONECT 611 610 612 +CONECT 611 612 +CONECT 612 611 +CONECT 612 611 +CONECT 613 610 614 617 618 +CONECT 614 613 619 +CONECT 620 621 628 +CONECT 621 620 622 624 629 +CONECT 622 621 623 +CONECT 622 623 +CONECT 623 622 +CONECT 623 622 +CONECT 624 621 625 630 631 +CONECT 625 624 626 627 +CONECT 625 626 +CONECT 626 625 +CONECT 626 625 +CONECT 627 625 632 +CONECT 633 634 638 +CONECT 634 633 635 637 639 +CONECT 635 634 636 +CONECT 635 636 +CONECT 636 635 +CONECT 636 635 +CONECT 637 634 640 641 642 +CONECT 643 644 651 +CONECT 644 643 645 647 652 +CONECT 645 644 646 +CONECT 645 646 +CONECT 646 645 +CONECT 646 645 +CONECT 647 644 648 653 654 +CONECT 648 647 649 650 655 +CONECT 649 648 656 657 658 +CONECT 650 648 659 660 661 +CONECT 662 663 670 +CONECT 663 662 664 666 671 +CONECT 664 663 665 +CONECT 664 665 +CONECT 665 664 +CONECT 665 664 +CONECT 666 663 667 672 673 +CONECT 667 666 668 669 +CONECT 667 668 +CONECT 668 667 +CONECT 668 667 +CONECT 669 667 674 +CONECT 675 676 684 +CONECT 676 675 677 679 685 +CONECT 677 676 678 +CONECT 677 678 +CONECT 678 677 +CONECT 678 677 +CONECT 679 676 680 686 687 +CONECT 680 679 681 688 689 +CONECT 681 680 682 690 691 +CONECT 682 681 683 692 693 +CONECT 683 682 694 695 +CONECT 696 697 704 +CONECT 697 696 698 700 705 +CONECT 698 697 699 +CONECT 698 699 +CONECT 699 698 +CONECT 699 698 +CONECT 700 697 701 702 706 +CONECT 701 700 703 707 708 +CONECT 702 700 709 710 711 +CONECT 703 701 712 713 714 +CONECT 715 716 726 +CONECT 716 715 717 719 727 +CONECT 717 716 718 +CONECT 717 718 +CONECT 718 717 +CONECT 718 717 +CONECT 719 716 720 728 729 +CONECT 720 719 721 730 731 +CONECT 721 720 722 732 733 +CONECT 722 721 723 734 +CONECT 723 722 724 725 +CONECT 723 725 +CONECT 724 723 735 736 +CONECT 725 723 737 +CONECT 725 723 +CONECT 738 739 750 +CONECT 739 738 740 742 751 +CONECT 740 739 741 +CONECT 740 741 +CONECT 741 740 +CONECT 741 740 +CONECT 742 739 743 752 753 +CONECT 743 742 744 745 +CONECT 743 744 +CONECT 744 743 746 754 +CONECT 744 743 +CONECT 745 743 747 755 +CONECT 745 747 +CONECT 746 744 748 756 +CONECT 746 748 +CONECT 747 745 748 757 +CONECT 747 745 +CONECT 748 746 747 749 +CONECT 748 746 +CONECT 749 748 758 +CONECT 759 760 768 +CONECT 760 759 761 763 769 +CONECT 761 760 762 +CONECT 761 762 +CONECT 762 761 +CONECT 762 761 +CONECT 763 760 764 770 771 +CONECT 764 763 765 772 773 +CONECT 765 764 766 767 +CONECT 765 766 +CONECT 766 765 +CONECT 766 765 +CONECT 767 765 774 +CONECT 775 776 781 +CONECT 776 775 777 779 782 +CONECT 777 776 778 +CONECT 777 778 +CONECT 778 777 +CONECT 778 777 +CONECT 779 776 780 783 784 +CONECT 780 779 785 +CONECT 786 787 794 +CONECT 787 786 788 790 795 +CONECT 788 787 789 +CONECT 788 789 +CONECT 789 788 +CONECT 789 788 +CONECT 790 787 791 796 797 +CONECT 791 790 792 793 798 +CONECT 792 791 799 800 801 +CONECT 793 791 802 803 804 +CONECT 805 806 812 +CONECT 806 805 807 809 813 +CONECT 807 806 808 +CONECT 807 808 +CONECT 808 807 +CONECT 808 807 +CONECT 809 806 810 811 814 +CONECT 810 809 815 +CONECT 811 809 816 817 818 +CONECT 819 820 827 +CONECT 820 819 821 823 828 +CONECT 821 820 822 +CONECT 821 822 +CONECT 822 821 +CONECT 822 821 +CONECT 823 820 824 829 830 +CONECT 824 823 825 826 +CONECT 824 825 +CONECT 825 824 +CONECT 825 824 +CONECT 826 824 831 +CONECT 832 833 838 +CONECT 833 832 834 836 839 +CONECT 834 833 835 +CONECT 834 835 +CONECT 835 834 +CONECT 835 834 +CONECT 836 833 837 840 841 +CONECT 837 836 838 842 843 +CONECT 838 832 837 844 845 +CONECT 846 847 852 +CONECT 847 846 848 850 853 +CONECT 848 847 849 +CONECT 848 849 +CONECT 849 848 +CONECT 849 848 +CONECT 850 847 851 854 855 +CONECT 851 850 856 +CONECT 857 858 866 +CONECT 858 857 859 861 867 +CONECT 859 858 860 +CONECT 859 860 +CONECT 860 859 +CONECT 860 859 +CONECT 861 858 862 868 869 +CONECT 862 861 863 870 871 +CONECT 863 862 864 872 873 +CONECT 864 863 865 874 875 +CONECT 865 864 876 877 +CONECT 878 879 886 +CONECT 879 878 880 882 887 +CONECT 880 879 881 +CONECT 880 881 +CONECT 881 880 +CONECT 881 880 +CONECT 882 879 883 888 889 +CONECT 883 882 884 885 890 +CONECT 884 883 891 892 893 +CONECT 885 883 894 895 896 +CONECT 897 898 905 +CONECT 898 897 899 901 906 +CONECT 899 898 900 +CONECT 899 900 +CONECT 900 899 +CONECT 900 899 +CONECT 901 898 902 907 908 +CONECT 902 901 903 904 +CONECT 902 903 +CONECT 903 902 +CONECT 903 902 +CONECT 904 902 909 +CONECT 910 911 916 +CONECT 911 910 912 914 917 +CONECT 912 911 913 +CONECT 912 913 +CONECT 913 912 +CONECT 913 912 +CONECT 914 911 915 918 919 +CONECT 915 914 920 +CONECT 921 922 925 +CONECT 922 921 923 926 927 +CONECT 923 922 924 +CONECT 923 924 +CONECT 924 923 +CONECT 924 923 +CONECT 928 929 937 +CONECT 929 928 930 932 938 +CONECT 930 929 931 +CONECT 930 931 +CONECT 931 930 +CONECT 931 930 +CONECT 932 929 933 939 940 +CONECT 933 932 934 941 942 +CONECT 934 933 935 943 944 +CONECT 935 934 936 945 946 +CONECT 936 935 947 948 +CONECT 949 950 958 +CONECT 950 949 951 953 959 +CONECT 951 950 952 +CONECT 951 952 +CONECT 952 951 +CONECT 952 951 +CONECT 953 950 954 960 961 +CONECT 954 953 955 962 963 +CONECT 955 954 956 957 +CONECT 955 956 +CONECT 956 955 +CONECT 956 955 +CONECT 957 955 964 +CONECT 965 966 973 +CONECT 966 965 967 969 974 +CONECT 967 966 968 +CONECT 967 968 +CONECT 968 967 +CONECT 968 967 +CONECT 969 966 970 975 976 +CONECT 970 969 971 972 977 +CONECT 971 970 978 979 980 +CONECT 972 970 981 982 983 +CONECT 984 985 994 +CONECT 985 984 986 988 995 +CONECT 986 985 987 +CONECT 986 987 +CONECT 987 986 +CONECT 987 986 +CONECT 988 985 989 996 997 +CONECT 989 988 990 991 +CONECT 989 991 +CONECT 990 989 992 998 +CONECT 991 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4.1247 -1.5023 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6536 -1.6167 3.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2754 -0.5492 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0708 -2.0624 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9347 -0.6190 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9530 0.8190 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5497 2.1668 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5640 2.3361 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6968 1.1103 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9560 1.4983 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6105 -0.2807 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3009 0.3358 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 + -6.0166 0.6854 2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7215 1.5336 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.3740 -0.2559 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8608 1.8080 4.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0226 2.6938 3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1322 0.8823 3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4387 1.8530 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2520 -3.0843 -5.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2460 -1.4466 -5.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3494 -4.6140 -2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 10 13 2 0 + 13 14 1 0 + 14 15 1 0 + 13 16 1 0 + 16 17 1 0 + 17 18 1 0 + 16 19 2 0 + 6 20 2 0 + 20 21 1 0 + 21 22 2 0 + 22 23 1 0 + 22 24 1 0 + 24 25 2 0 + 25 26 1 0 + 26 27 2 0 + 27 5 1 0 + 19 8 1 0 + 27 21 1 0 + 1 28 1 0 + 1 29 1 0 + 1 30 1 0 + 2 31 1 0 + 2 32 1 0 + 3 33 1 0 + 3 34 1 0 + 4 35 1 0 + 4 36 1 0 + 7 37 1 0 + 7 38 1 0 + 9 39 1 0 + 12 40 1 0 + 12 41 1 0 + 12 42 1 0 + 15 43 1 0 + 15 44 1 0 + 15 45 1 0 + 18 46 1 0 + 18 47 1 0 + 18 48 1 0 + 19 49 1 0 + 23 50 1 0 + 23 51 1 0 + 25 52 1 0 +M END +$$$$ +mol3 + RDKit 3D + + 48 50 0 0 0 0 0 0 0 0999 V2000 + -0.6093 -3.0535 2.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8520 -2.1721 2.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6338 -0.7586 2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4610 -0.7472 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3782 0.6289 0.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3049 1.4714 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0879 1.1127 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7630 0.1828 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1627 -1.0988 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8016 -1.9802 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2153 -3.2662 -0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0514 -3.8141 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0406 -1.5684 -2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6638 -0.2941 -2.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0309 0.5974 -1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6625 1.8937 -1.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8429 2.4237 -3.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5974 2.6891 -0.2408 N 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9049 2.5795 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7603 3.5100 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3099 4.8093 -1.4976 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.0611 3.1386 -1.3089 N 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5099 1.8930 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6580 0.9853 -0.3834 N 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3684 1.3565 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2774 -2.5423 3.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7739 -4.0031 3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4125 -3.3029 1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1147 -2.0861 3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7068 -2.6598 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5220 -0.1419 2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7530 -0.2963 2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5527 -1.3039 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3291 -1.2589 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0439 0.6648 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6961 2.0383 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9686 -1.4051 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9733 -3.8774 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4806 -4.8366 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5851 -3.1897 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5302 -2.2396 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8761 -0.0095 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2848 1.8116 -4.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9228 2.4469 -3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4485 3.4601 -3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3164 5.0977 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9748 5.4883 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5447 1.6269 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 2 0 + 9 10 1 0 + 10 11 1 0 + 11 12 1 0 + 10 13 2 0 + 13 14 1 0 + 14 15 2 0 + 15 16 1 0 + 16 17 1 0 + 6 18 2 0 + 18 19 1 0 + 19 20 2 0 + 20 21 1 0 + 20 22 1 0 + 22 23 2 0 + 23 24 1 0 + 24 25 2 0 + 25 5 1 0 + 15 8 1 0 + 25 19 1 0 + 1 26 1 0 + 1 27 1 0 + 1 28 1 0 + 2 29 1 0 + 2 30 1 0 + 3 31 1 0 + 3 32 1 0 + 4 33 1 0 + 4 34 1 0 + 7 35 1 0 + 7 36 1 0 + 9 37 1 0 + 12 38 1 0 + 12 39 1 0 + 12 40 1 0 + 13 41 1 0 + 14 42 1 0 + 17 43 1 0 + 17 44 1 0 + 17 45 1 0 + 21 46 1 0 + 21 47 1 0 + 23 48 1 0 +M END +$$$$ \ No newline at end of file diff --git a/maize/steps/mai/molecule/data/fluorophenol.sdf b/maize/steps/mai/molecule/data/fluorophenol.sdf new file mode 100644 index 0000000..7615731 --- /dev/null +++ b/maize/steps/mai/molecule/data/fluorophenol.sdf @@ -0,0 +1,35 @@ +fluorophenol + + + 13 13 0 0 1 0 999 V2000 + 1.4045 -0.0000 0.0000 C 0 0 0 0 0 0 + 0.7022 1.2164 0.0000 C 0 0 0 0 0 0 + -0.7023 1.2164 0.0000 C 0 0 0 0 0 0 + -1.4045 -0.0000 0.0000 C 0 0 0 0 0 0 + -0.7023 -1.2164 0.0000 C 0 0 0 0 0 0 + 0.7023 -1.2164 0.0000 C 0 0 0 0 0 0 + 2.5079 -0.0000 0.0000 H 0 0 0 0 0 0 + 1.3688 2.3708 0.0000 F 0 0 0 0 0 0 + -1.3843 2.3977 0.0000 O 0 0 0 0 0 0 + -2.5079 -0.0000 0.0000 H 0 0 0 0 0 0 + -1.2540 -2.1719 0.0000 H 0 0 0 0 0 0 + 1.2540 -2.1720 0.0000 H 0 0 0 0 0 0 + -2.3282 2.2227 -0.0000 H 0 0 0 0 0 0 + 1 2 2 0 0 0 + 1 6 1 0 0 0 + 1 7 1 0 0 0 + 2 3 1 0 0 0 + 2 8 1 0 0 0 + 3 4 2 0 0 0 + 3 9 1 0 0 0 + 4 5 1 0 0 0 + 4 10 1 0 0 0 + 5 6 2 0 0 0 + 5 11 1 0 0 0 + 6 12 1 0 0 0 + 9 13 1 0 0 0 +M END +> +foo + +$$$$ diff --git a/maize/steps/mai/molecule/data/test.smi b/maize/steps/mai/molecule/data/test.smi new file mode 100644 index 0000000..8232c7b --- /dev/null +++ b/maize/steps/mai/molecule/data/test.smi @@ -0,0 +1 @@ +Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC diff --git a/maize/steps/mai/molecule/gaussian.py b/maize/steps/mai/molecule/gaussian.py new file mode 100644 index 0000000..e96285c --- /dev/null +++ b/maize/steps/mai/molecule/gaussian.py @@ -0,0 +1,264 @@ +from pathlib import Path +from typing import Callable, Any, List, Dict, cast +from subprocess import CompletedProcess +import dataclasses +import logging +import json +import numpy as np +import pytest + +from maize.core.node import Node +from maize.core.workflow import Workflow +from maize.core.interface import Input, Output, Parameter, Flag +from maize.utilities.execution import JobResourceConfig +from maize.utilities.testing import TestRig +from maize.steps.io import LoadData, Return + +from maize.utilities.chem import IsomerCollection +from maize.steps.mai.molecule.compchem_utils import Loader, g_Output + +log = logging.getLogger("run") + + +class Gaussian(Node): + """ + Runs Gaussian16 simulations on IsomerCollection class. + + Currently only single point calculations are allowed + + + References + ---------- + API documentation: http://gaussian.com/ + """ + + required_callables = ["gaussian"] + + inp: Input[list[IsomerCollection]] = Input() + """Molecule input""" + + out: Output[list[IsomerCollection]] = Output() + """Molecule output""" + + mode: Parameter[str] = Parameter(default="sp") + """type of calculation to perform""" + + memory: Parameter[int] = Parameter(default=16000) + """ memory to be used by the gaussian job (in MB)""" + + n_proc: Parameter[int] = Parameter(default=12) + """number of processors to be used by the gaussian job""" + + charge: Parameter[int] = Parameter(default=0) + """Structure formal charge""" + + multiplicity: Parameter[int] = Parameter(default=1) + """Number of unpaired electons in the structure""" + + batch: Flag = Flag(default=True) + """Flag to submit to SLURM queueing system""" + + n_jobs: Parameter[int] = Parameter(default=8) + """Number of parallel processes to use""" + + n_threads_job: Parameter[int] = Parameter(default=1) + """Number of parallel processes to use""" + + solvent: Parameter[str] = Parameter(default="acetonitrile") + """Type of solvent for implicit solvation""" + + def _parse_gaussian_outputs( + self, + mols: list[IsomerCollection], + mol_outputs: list[list[list[Path]]], + results: list[CompletedProcess[bytes]], + ) -> None: + """ + Parses gaussian output + + Parameters + ---------- + mols + List of IsomerCollection objects corresponding to the molecules in + the calculation + mol_outputs + list containing list of paths for individual calculation output files + results + Results of the jobs + """ + + iso_dict = {} + for mol in mols: + for iso in mol.molecules: + iso_dict[iso.get_tag("g16_iso_idx")] = iso + + count = 0 + for i, mol_folder in enumerate(mol_outputs): + for j, iso_dirname in enumerate(mol_folder): + isomer = iso_dict[f"{i}_{j}"] + isomer_g16_geometries = {} + + isomer_g16_energies = {} + isomer_g16_exit_codes = {} + for k, conf_name in enumerate(iso_dirname): + conformer = isomer.conformers[k] + conf_output = g_Output(str(conf_name / "input.log")) + conf_stdout = results[count].stdout.decode() + + # check termination of the calculation + exit_code = 1 + if conf_output.normal_termination(): + exit_code = 0 + else: + self.logger.warning("Gaussian failed for '%s'", conformer) + continue + + isomer_g16_exit_codes[k] = exit_code + + result_output = conf_output.intermediate_output() + if self.mode.value == "sp": + try: + conf_geometry = result_output.mol_dict + serialised_geom = [dataclasses.asdict(a) for a in conf_geometry] + isomer_g16_geometries[k] = serialised_geom + + except: + log.info( + f"energies and geometries not available for conformer {k} {conf_name}" + ) + isomer_g16_energies[k] = result_output.energy + count += 1 + + isomer.set_tag("g16_exit_codes", json.dumps(isomer_g16_exit_codes)) + isomer.set_tag("final_geometries", json.dumps(isomer_g16_geometries)) + isomer.set_tag("g16_energy", json.dumps(isomer_g16_energies)) + + def run(self) -> None: + oniom = "N/A" + mode_calc = str(self.mode.value) + + mols = self.inp.receive() + + commands: list[str] = [] + confs_paths: list[Path] = [] + mol_outputs: list[list[list[Path]]] = [] + + for i, mol in enumerate(mols): + mol_path = Path(f"mol-{i}") + mol_path.mkdir() + isomer_outputs: list[list[Path]] = [] + self.logger.info("Gaussian optimisation for molecule %s: '%s'", i, mol) + + for j, isomer in enumerate(mol.molecules): + self.logger.info("Gaussian optimisation for isomer %s: '%s'", j, isomer) + isomer.set_tag("g16_iso_idx", f"{i}_{j}") + + if ( + isomer.has_tag("parameters") + and len(cast(list[Any], isomer.get_tag("parameters"))) > 1 + ): + isomer_charge = int(cast(list[Any], isomer.get_tag("parameters"))[0]) + isomer_mult = int(cast(list[Any], isomer.get_tag("parameters"))[1]) + else: + isomer_charge = self.charge.value + isomer_mult = self.multiplicity.value + + iso_path = mol_path / f"isomer-{j}" + iso_path.mkdir() + conformer_outputs: list[Path] = [] + conformer_tag_dict = {} + + for k, conformer in enumerate(isomer.conformers): + self.logger.info("Gaussian optimisation for conformer %s: '%s'", k, conformer) + conformer_tag_dict[k] = f"{i}_{j}_{k}" + conf_path = iso_path / f"conformer-{k}" + conf_path.mkdir() + confs_paths.append(conf_path) + input_flname = "input.xyz" + output_dirname = conf_path + if ( + isomer.has_tag("constraints") + and len(cast(list[Any], isomer.get_tag("constraints"))) > 0 + ): + # create function for gaussian costraints if we want them + constraints = "" + self.logger.info( + f"found constraint for isomer {j} but I won't do nothing for now" + ) + else: + constraints = "" + self.logger.info(f"no constraint for isomer {j}") + + try: + conformer.to_xyz(path=conf_path / input_flname, tag_name=f"{i}_{j}_{k}") + + except ValueError as err: + self.logger.warning( + "Skipping '%s' due to XYZ conversion error:\n %s", conformer, err + ) + + loader_xyz = Loader(str(conf_path / input_flname)) + conformer_mk = loader_xyz.molecule_xyz() + conf_g16_inp = conformer_mk.export_g16_into_maize( + isomer_charge, + isomer_mult, + str(self.solvent.value), + str(self.memory.value), + str(self.n_proc.value), + mode_calc, + oniom, + ) + + command = f"{self.runnable['gaussian']} {conf_g16_inp} " + commands.append(command) + conformer_outputs.append(output_dirname) + isomer_outputs.append(conformer_outputs) + + mol_outputs.append(isomer_outputs) + + # Run all commands at once + results = self.run_multi( + commands, + working_dirs=confs_paths, + verbose=True, + raise_on_failure=False, + n_jobs=self.n_jobs.value, + batch_options=JobResourceConfig( + cores_per_process=self.n_proc.value, + custom_attributes={"mem": "16G"}, + exclusive_use=False, + walltime="12:00:00", + ), + ) + # Convert each pose to SDF, update isomer conformation + self._parse_gaussian_outputs(mols, mol_outputs, results) + self.out.send(mols) + + +class TestSuiteGaussian: + @pytest.mark.needs_node("gaussian") + def test_g16_SP( + self, + temp_working_dir: Any, + test_config: Any, + ) -> None: + rig = TestRig(Gaussian, config=test_config) + inputs = [IsomerCollection.from_smiles(smi) for smi in ["CC", "CO"]] + for inp in inputs: + inp.embed() + + res = rig.setup_run(inputs={"inp": [inputs]}) + mols = res["out"].get() + + assert mols is not None + assert len(mols) == 2 + for mol in mols: + for i in range(len(mol.molecules)): + index = str(i) + exit_codes = json.loads(mol.molecules[i].tags["g16_exit_codes"]) + final_geoms = json.loads(mol.molecules[i].tags["final_geometries"]) + energies = json.loads(mol.molecules[i].tags["g16_energy"]) + + assert exit_codes[index] == 0 + assert final_geoms[index] + assert energies[index] diff --git a/maize/steps/mai/molecule/gypsum.py b/maize/steps/mai/molecule/gypsum.py new file mode 100644 index 0000000..b965928 --- /dev/null +++ b/maize/steps/mai/molecule/gypsum.py @@ -0,0 +1,169 @@ +"""GypsumDL prepares 3D small molecule conformers and isomers""" + +# pylint: disable=import-outside-toplevel, import-error + +from pathlib import Path + +import pytest + +from maize.core.node import Node +from maize.core.interface import Input, Output, Parameter, Flag +from maize.utilities.testing import TestRig +from maize.utilities.validation import SuccessValidator +from maize.utilities.resources import cpu_count +from maize.utilities.execution import ProcessError +from maize.utilities.chem import IsomerCollection, save_smiles +from maize.utilities.io import Config + + +DEFAULT_FILE_NAME = "untitled_line_{0}__input{0}.sdf" +FAILED_SMILES_FILE = "gypsum_dl_failed.smi" + + +class Gypsum(Node): + """ + Converts SMILES codes into a set of 3D molecules using Gypsum-DL [#ropp2019]_. + + 3D embedding can fail, and in those cases it falls back on RDKit. + + Notes + ----- + The implementation in this node does not use the MPI capabilities of Gypsum, + and simply installing ``MPI4PY`` can cause problems executing this step on some + HPC systems. So it might be better to simply not install it for this use case. + + References + ---------- + .. [#ropp2019] Ropp, P.J., Spiegel, J.O., Walker, J.L. et al. Gypsum-DL: an + open-source program for preparing small-molecule libraries for + structure-based virtual screening. J Cheminform 11, 34 (2019). + `DOI `_ + + See Also + -------- + :class:`~maize.steps.mai.molecule.Smiles2Molecules` : + A simple, fast, and less accurate alternative to + Gypsum, using RDKit embedding functionality. + + """ + + required_callables = ["gypsum"] + + inp: Input[list[str]] = Input() + """SMILES input""" + + out: Output[list[IsomerCollection]] = Output() + """Molecule output""" + + n_variants: Parameter[int] = Parameter(default=1) + """Maximum number of variants to generate""" + + thoroughness: Parameter[int] = Parameter(default=3) + """ + Multiplier for the number of sampled conformers to + evaluate energies. Higher numbers will increase the + computational cost by performing more UFF energy evaluations. + + """ + + ph_range: Parameter[tuple[float, float]] = Parameter(default=(6.4, 8.4)) + """The pH range in which to generate variants (min, max)""" + + use_filters: Flag = Flag(default=True) + """Whether to use additional substructure filters from the Durrant lab""" + + n_jobs: Parameter[int] = Parameter(default=cpu_count()) + """Number of parallel processes to use""" + + timeout: Parameter[int] = Parameter(default=5) + """Timeout per SMILES in seconds, will attempt an RDKit embedding after""" + + def run(self) -> None: + smiles = [smi.strip() for smi in self.inp.receive()] + smiles_path = Path("input.smi") + save_smiles(smiles_path, smiles) + command = ( + f"{self.runnable['gypsum']} --source {smiles_path.as_posix()} " + f"--max_variants_per_compound {self.n_variants.value} " + f"--thoroughness {self.thoroughness.value} --separate_output_files " + f"--min_ph {self.ph_range.value[0]} --max_ph {self.ph_range.value[1]} " + f"--job_manager multiprocessing --num_processors {self.n_jobs.value} " + ) + if self.use_filters.value: + command += "--use_durrant_lab_filters" + + # With our settings Gypsum produces one SDF file per SMILES, + # each of which can have one or more isomers / conformers + res = self.run_command( + command, + verbose=True, + validators=[SuccessValidator("Finished Gypsum-DL")], + timeout=10 + len(smiles) * self.timeout.value, + raise_on_failure=False, + ) + + failed = set() + if res.returncode == 130: # Timeout + self.logger.warning("Timed out during embedding") + failed = set(smiles) + elif res.returncode > 0: + raise ProcessError("Gypsum failed for SMILES: %s", smiles) + + # Gypsum can fail to embed certain SMILES, but helpfully writes out those separately + if Path(FAILED_SMILES_FILE).exists(): + self.logger.info("Found failed SMILES file") + with Path(FAILED_SMILES_FILE).open() as failed_file: + failed = {smi.split()[0] for smi in failed_file.readlines()} + self.logger.info("Failed SMILES:\n'%s'", "\n".join(failed)) + + mols = [] + for i, smi in enumerate(smiles): + gypsum_index = i + 1 + file = Path(DEFAULT_FILE_NAME.format(gypsum_index)) + self.logger.debug("Checking SMILES '%s'", smi) + if smi in failed: + self.logger.warning( + "Skipping failed embedding for SMILES '%s', falling back to RDKit", smi + ) + mol = IsomerCollection.from_smiles(smi) + mol.embed() + if any(isomer.n_conformers == 0 for isomer in mol.molecules): + self.logger.warning("Coordinate generation for isomer '%s' failed", smi) + + # We already check for failed embeddings so this shouldn't really happen + elif not file.exists() or file.stat().st_size == 0: + raise FileNotFoundError( + f"Gypsum output for '{smi}' at '{file.as_posix()}' not found or empty" + ) + + # All good! + else: + mol = IsomerCollection.from_sdf(file) + mol.smiles = smi + for isomer in mol.molecules: + isomer.name = isomer.inchi + + mols.append(mol) + + self.out.send(mols) + + +class TestSuiteGypsum: + @pytest.mark.needs_node("gypsum") + def test_Gypsum( + self, temp_working_dir: Path, test_config: Config, example_smiles: list[str] + ) -> None: + rig = TestRig(Gypsum, config=test_config) + res = rig.setup_run( + inputs={"inp": [example_smiles]}, + parameters={"n_variants": 2}, + ) + mols = res["out"].get() + assert mols is not None + assert len(mols) == 5 + assert mols[0].molecules[0].n_conformers == 1 + assert mols[0].molecules[0].charge <= 2 + assert 51 <= mols[0].molecules[0].n_atoms <= 53 + for mol in mols: + assert mol.n_isomers <= 2 + assert not mol.scored diff --git a/maize/steps/mai/molecule/ligprep.py b/maize/steps/mai/molecule/ligprep.py new file mode 100644 index 0000000..d6a2f46 --- /dev/null +++ b/maize/steps/mai/molecule/ligprep.py @@ -0,0 +1,150 @@ +"""Schrodinger Ligprep prepares 3D small molecule conformers and isomers""" + +# pylint: disable=import-outside-toplevel, import-error + +from pathlib import Path +from typing import Literal, cast + +import pytest + +from maize.core.interface import Input, Output, Parameter, Flag +from maize.utilities.testing import TestRig +from maize.utilities.utilities import unique_id + +from maize.steps.mai.common.schrodinger import Schrodinger +from maize.utilities.chem import IsomerCollection, save_smiles, load_sdf_library, save_sdf_library +from maize.utilities.io import Config + + +class Ligprep(Schrodinger): + """ + Calls Schrodinger's Ligprep tool to embed small molecules and create isomers. + + Notes + ----- + Due to Schrodinger's licensing system, each call to a tool requires + going through Schrodinger's job server. This is run separately for + each job to avoid conflicts with a potentially running main server. + + See Also + -------- + :class:`~maize.steps.mai.molecule.Smiles2Molecules` : + A simple, fast, and less accurate alternative to + Gypsum and Ligprep, using RDKit embedding functionality. + :class:`~maize.steps.mai.molecule.Gypsum` : + A more advanced procedure for producing different isomers and + high-energy conformers, and an open-source alternative to ligprep. + + """ + + N_LICENSES = 1 + + required_callables = ["ligprep"] + + inp: Input[list[str] | list[IsomerCollection]] = Input() + """SMILES or Maize IsomerCollection objects as input""" + + out: Output[list[IsomerCollection]] = Output() + """Embedded isomer collection output""" + + epik: Flag = Flag(default=True) + """Whether to use Epik for ionization and tautomerization""" + + ionization: Parameter[Literal[0, 1, 2]] = Parameter(default=1) + """Ionization treatment: 0 - do not ionize / neutralize, 1 - only neutralize, 2 - both""" + + ph: Parameter[float] = Parameter(optional=True) + """Target pH""" + + ph_tolerance: Parameter[float] = Parameter(optional=True) + """pH tolerance""" + + max_stereo: Parameter[int] = Parameter(default=32) + """Maximum number of stereoisomers to generate""" + + def run(self) -> None: + input_list = self.inp.receive() + if isinstance(input_list[0], IsomerCollection): + # input is Isomercollection + # This is needed to shutup mypy + input_list = cast(list[IsomerCollection], input_list) + input_file_path = Path("input.sdf") + save_sdf_library(input_file_path, input_list, split_strategy="schrodinger") + in_format_flag = "isd" + + else: + # SMILES input + input_list = cast(list[str], input_list) + smiles = [smi.strip() for smi in input_list] + input_file_path = Path("input.smi") + save_smiles(input_file_path, smiles) + in_format_flag = "ismi" + + name = f"ligprep-{unique_id(12)}" + output_sdf = Path(f"{name}.sdf") + # While it would be enticing to add '-LOCAL' here, this will + # cause a DeprecationWarning that actually crashes the program :( + command = ( + f"{self.runnable['ligprep']} -{in_format_flag} {input_file_path.as_posix()} " + f"-osd {output_sdf.as_posix()} -i {self.ionization.value} " + f"-s {self.max_stereo.value} -NJOBS {self.n_jobs.value} " + f"-HOST {self.host.value} " + ) + if self.epik.value: + command += "-epik " + if self.ph.is_set: + command += f"-ph {self.ph.value} " + if self.ph_tolerance.is_set: + command += f"-pht {self.ph_tolerance.value} " + + self.guard.wait("LIGPREP_MAIN", number=self.N_LICENSES * self.n_jobs.value) + self._run_schrodinger_job(command, name=name, verbose=True) + mols = load_sdf_library(output_sdf, split_strategy="schrodinger-tag") + self.out.send(mols) + + +@pytest.fixture +def sdf_input(shared_datadir: Path) -> Path: + return shared_datadir / "1UYD_ligands.sdf" + + +@pytest.fixture +def protonation_test_input(shared_datadir: Path) -> Path: + return shared_datadir / "fluorophenol.sdf" + + +class TestSuiteLigprep: + @pytest.mark.needs_node("ligprep") + def test_Ligprep( + self, + temp_working_dir: Path, + test_config: Config, + example_smiles: list[str], + sdf_input: Path, + protonation_test_input: Path, + ) -> None: + rig = TestRig(Ligprep, config=test_config) + res = rig.setup_run(inputs={"inp": [example_smiles]}) + mols = res["out"].get() + assert mols is not None + assert len(mols) == 5 + assert mols[0].molecules[0].n_conformers == 1 + assert mols[0].n_isomers == 1 + + isoc = load_sdf_library(sdf_input, split_strategy="none") + res = rig.setup_run(inputs={"inp": [isoc]}) + mols = res["out"].get() + assert mols is not None + assert len(mols) == 3 + assert mols[0].molecules[0].n_conformers == 1 + assert mols[0].n_isomers == 1 + assert mols[1].n_isomers == 1 + assert mols[2].n_isomers == 1 + + isoc = load_sdf_library(protonation_test_input, split_strategy="none") + res = rig.setup_run(inputs={"inp": [isoc]}) + mols = res["out"].get() + assert mols is not None + assert len(mols) == 1 + assert mols[0].molecules[0].n_conformers == 1 + assert mols[0].n_isomers == 2 diff --git a/maize/steps/mai/molecule/mol.py b/maize/steps/mai/molecule/mol.py new file mode 100644 index 0000000..a6b9ea8 --- /dev/null +++ b/maize/steps/mai/molecule/mol.py @@ -0,0 +1,772 @@ +"""Molecule handling steps""" + +# pylint: disable=import-outside-toplevel, import-error + +from collections import defaultdict +from copy import deepcopy +import csv +import itertools +import json +from pathlib import Path +import random +from typing import Annotated, Any, Callable, List, Literal, TypeVar + +import numpy as np +import pandas as pd +from numpy.typing import NDArray + +from maize.core.node import Node +from maize.core.interface import Input, Output, Parameter, FileParameter, Suffix, Flag, MultiInput +from maize.utilities.chem.chem import ChemistryException, ValidRDKitTagType +from maize.utilities.chem import ( + IsomerCollection, + Isomer, + dict2lib, + lib2dict, + load_sdf_library, + nested_merge, +) +from maize.utilities.testing import TestRig +from maize.utilities.io import Config + + +NumericType = int | float | np.number +T = TypeVar("T") + + +class Smiles2Molecules(Node): + """ + Converts SMILES codes into a set of molecules with distinct + isomers and conformers using the RDKit embedding functionality. + + See Also + -------- + :class:`~maize.steps.mai.molecule.Gypsum` : + A more advanced procedure for producing different + isomers and high-energy conformers. + + """ + + inp: Input[list[str]] = Input() + """SMILES input""" + + out: Output[list[IsomerCollection]] = Output() + """Molecule output""" + + n_conformers: Parameter[int] = Parameter(default=1) + """Number of conformers to generate""" + + n_variants: Parameter[int] = Parameter(default=1) + """Maximum number of stereoisomers to generate""" + + embed: Flag = Flag(default=True) + """ + Whether to create embeddings for the molecule. May not be + required if passing it on to another embedding system. + + """ + + def run(self) -> None: + smiles = self.inp.receive() + mols: list[IsomerCollection] = [] + n_variants = self.n_variants.value if self.embed.value else 0 + for i, smi in enumerate(smiles): + self.logger.info("Embedding %s/%s ('%s')", i + 1, len(smiles), smi.strip()) + try: + mol = IsomerCollection.from_smiles(smi, max_isomers=n_variants) + if self.embed.value: + mol.embed(self.n_conformers.value) + except ChemistryException as err: + self.logger.warning("Unable to create '%s' (%s), not sanitizing...", smi, err) + if "SMILES Parse Error" in err.args[0]: + mol = IsomerCollection([]) + mol.smiles = smi + else: + mol = IsomerCollection.from_smiles(smi, max_isomers=0, sanitize=False) + mols.append(mol) + self.out.send(mols) + + +class Mol2Isomers(Node): + """Convert a list of `IsomerCollection` to a list of `Isomer`""" + + inp: Input[list[IsomerCollection]] = Input() + """Molecule input""" + + out: Output[list[Isomer]] = Output() + """Isomer output""" + + def run(self) -> None: + mols = self.inp.receive() + self.out.send(list(itertools.chain(*[mol.molecules for mol in mols]))) + + +class Isomers2Mol(Node): + + """Convert a list of `Isomer` to a list of `IsomerCollection`""" + + inp: Input[list[Isomer]] = Input() + """Molecule input""" + + out: Output[list[IsomerCollection]] = Output() + """Isomer output""" + + combine: Parameter[bool] = Parameter(default=False) + """Should all the isomers be combined into a single `IsomerCollection`""" + + def run(self) -> None: + mols = self.inp.receive() + if self.combine.value: + iso_collection = IsomerCollection(mols) + self.out.send([iso_collection]) + else: + self.out.send([IsomerCollection([mol]) for mol in mols]) + + +class SaveMolecule(Node): + """Save a molecule to an SDF file.""" + + inp: Input[IsomerCollection] = Input() + """Molecule input""" + + path: FileParameter[Annotated[Path, Suffix("sdf")]] = FileParameter(exist_required=False) + """SDF output destination""" + + def run(self) -> None: + mol = self.inp.receive() + self.logger.info("Received '%s'", mol) + mol.to_sdf(self.path.value) + + +class LoadMolecule(Node): + """Load a molecule from an SDF or MAE file.""" + + out: Output[Isomer] = Output() + """Isomer output""" + + path: Input[Annotated[Path, Suffix("sdf", "mae")]] = Input(mode="copy") + """Path to the SDF or MAE file""" + + def run(self) -> None: + input_path = self.path.receive() + if input_path.suffix == ".mae": + mol = IsomerCollection.from_mae(input_path) + elif input_path.suffix == ".sdf": + mol = IsomerCollection.from_sdf(input_path) + else: + raise ValueError("incorrect filetype %s" % str(input_path.suffix)) + self.out.send(mol.molecules[0]) + + +class LoadSmiles(Node): + """Load SMILES codes from a ``.smi`` file.""" + + path: FileParameter[Annotated[Path, Suffix("smi")]] = FileParameter() + """SMILES file input""" + + out: Output[list[str]] = Output() + """SMILES output""" + + sample: Parameter[int] = Parameter(optional=True) + """Take a sample of SMILES""" + + def run(self) -> None: + with self.path.filepath.open() as file: + smiles = [smi.strip("\n") for smi in file.readlines()] + if self.sample.is_set: + smiles = random.choices(smiles, k=self.sample.value) + self.out.send(smiles) + + +class ExtractTag(Node): + """Pull a tag from an Isomer""" + + inp: Input[Isomer] = Input() + """A isomer to extract tag from""" + + out: Output[ValidRDKitTagType] = Output() + """value of the tag""" + + tag_to_extract: Parameter[str] = Parameter(optional=True) + """tag to export, will use score_tag by default""" + + def run(self) -> None: + isom = self.inp.receive() + + if self.tag_to_extract.is_set: + extract_tag = self.tag_to_extract.value + else: + extract_tag = isom.score_tag + + if not extract_tag or not isom.has_tag(extract_tag): + self.logger.debug("provided isomer does not have tag %s" % extract_tag) + self.out.send(np.nan) + else: + self.out.send(isom.get_tag(extract_tag)) + + +class ToSmiles(Node): + """transform an isomer or IsomerCollection (or list thereof) to a list of SMILES""" + + inp: Input[Isomer | IsomerCollection | List[IsomerCollection] | List[Isomer]] = Input() + """SMILES output""" + + out: Output[List[str]] = Output() + """SMILES output""" + + def run(self) -> None: + def _liststrip(maybe_list: list[T] | T) -> T: + # need this uglyness to handle + # both list of isomer and list of isomer comp + if isinstance(maybe_list, list): + return maybe_list[0] + else: + return maybe_list + + input_data = self.inp.receive() + smiles: list[str] | str + if isinstance(input_data, list): # need to iteratively build + smiles = [_liststrip(iso.to_smiles()) for iso in input_data] + else: + smiles = input_data.to_smiles() + if isinstance(smiles, str): # catch the case where used with single isomer + smiles = [smiles] + self.logger.info("sending %i smiles: %s" % (len(smiles), " ".join(smiles))) + + self.out.send(smiles) + + +class SaveLibrary(Node): + """Save a list of molecules to multiple SDF files.""" + + inp: Input[list[IsomerCollection]] = Input() + """Molecule library input""" + + base_path: FileParameter[Path] = FileParameter(exist_required=False) + """Base output file path name without a suffix, i.e. /path/to/output""" + + tags: Parameter[list[str]] = Parameter(optional=True) + """Tags to write out""" + + def run(self) -> None: + mols = self.inp.receive() + base = self.base_path.value + + for i, mol in enumerate(mols): + file = base.with_name(f"{base.name}{i}.sdf") + if self.tags.is_set: + # this if statement is better than using mol[0].tags + # as a default since it would support ragged tags + mol.to_sdf(file, tags=self.tags.value) + else: + mol.to_sdf(file) + + +class SaveScores(Node): + """Save VINA Scores to a JSON file.""" + + inp: Input[NDArray[np.float32]] = Input() + """Molecule input""" + + path: FileParameter[Annotated[Path, Suffix("json")]] = FileParameter(exist_required=False) + """JSON output destination""" + + def run(self) -> None: + scores = self.inp.receive() + self.logger.info(f"Received #{len(scores):d} scores") + with open(self.path.value, "w") as f: + json.dump(list(scores), f) + + +class LoadLibrary(Node): + """Load a small molecule library from an SDF file""" + + path: FileParameter[Annotated[Path, Suffix("sdf")]] = FileParameter() + """Input SDF file""" + + out: Output[list[IsomerCollection]] = Output() + """Molecule output, each entry in the SDF is parsed as a separate molecule""" + + score_tag: Parameter[str] = Parameter(optional=True) + """SDF tag used to set scores for the loaded library""" + + def run(self) -> None: + mols = load_sdf_library(self.path.filepath, split_strategy="none") + if self.score_tag.is_set: + for mol in mols: + mol.set_score_from_tag(self.score_tag.value) + self.out.send(mols) + + +class CombineScoredMolecules(Node): + """Combine molecules scored using different methods together""" + + inp: MultiInput[list[IsomerCollection]] = MultiInput() + """Multiple scored molecule inputs""" + + out: Output[list[IsomerCollection]] = Output() + """Combined scores""" + + aggregator: Parameter[Literal["min", "max", "mean"]] = Parameter(default="min") + """Aggregation function to use for picking the best conformer score""" + + isomer_merging_tag: Parameter[str] = Parameter(optional=True) + """Tag to use to merge multiple isomers into an `IsomerCollection`""" + + # I believe overloaded function are not currently typable correctly + AGGREGATORS: dict[str, Callable[[Any], np.float32]] = { + "min": min, + "max": max, + "mean": np.mean, + } + + @staticmethod + def _consolidate_isomers(iso_a: Isomer, iso_b: Isomer) -> Isomer: + for key, tag in iso_a.tags.items(): + if key not in iso_b.tags: + iso_b.set_tag(key, tag) + return iso_b + + @staticmethod + def _add_prefix_tags(iso: Isomer, prefix_tag: str) -> None: + existing_tag = iso.tags.keys() + for tag in existing_tag: + if not tag == iso.score_tag: + iso.set_tag("-".join([prefix_tag, tag]), iso.get_tag(tag)) + iso.remove_tag(tag) + + def run(self) -> None: + agg = self.AGGREGATORS[self.aggregator.value] + mol_colls = [] + self.logger.debug("Ready to receive...") + for i, inp in enumerate(self.inp): + self.logger.debug("Attempting to receive batch %s", i) + mols = inp.receive() + self.logger.info( + "Received %s from %s", mols, mols[0].molecules[0].get_tag("origin", "N/A") + ) + mol_colls.append(mols) + + # Make sure each score entry is unique depending on its origin + per_collection_best_scores: dict[str, NDArray[np.float32]] = defaultdict( + lambda: np.full(len(mol_colls), np.nan) + ) + + # In a situation in which we receive the same IsomerCollections from multiple branches, + # but each branch has done its own filtering, IsomerCollections may contain different + # Isomers, causing a misclassification. We can instead use a specific tag (if available) + # to perform this merging correctly for us. + if self.isomer_merging_tag.is_set: + merging_tag = self.isomer_merging_tag.value + else: + merging_tag = None + + new_score_tags = [] + + for i, mols in enumerate(mol_colls): # for each upstream + for mol in mols: + for iso in mol.molecules: + iso.uniquify_tags( + fallback=f"upstream-node-{i}", + exclude=[merging_tag] if merging_tag is not None else None, + ) + new_score_tags.append(iso.score_tag) + per_collection_best_scores[iso.inchi][i] = agg(iso.scores) + iso.set_tag(f"{iso.score_tag}-best", per_collection_best_scores[iso.inchi][i]) + + master = nested_merge( + *[lib2dict(mols, tag=merging_tag) for mols in mol_colls], + consolidator=self._consolidate_isomers, + ) + + for isos in master.values(): + for iso in isos.values(): + iso.set_tag("best-scores", per_collection_best_scores[iso.inchi]) + iso.set_tag( + iso.score_tag, + np.fromiter( + ( + agg(arr) + for arr in zip( + *[np.atleast_1d(iso.get_tag(c, [np.nan])) for c in new_score_tags] + ) + ), + np.float32, + ), + ) + + self.out.send(dict2lib(master)) + + +class LibraryFromCSV(Node): + """ + convert a csv file into an isomer collection with columns added as tags + + """ + + inp: Input[Annotated[Path, Suffix("csv")]] = Input() + """csv file with the molecules as SMILES in a column""" + + out: Output[list[IsomerCollection]] = Output() + """List of molecules with single isomer and conformer after input""" + + smiles_column: Parameter[str] = Parameter(default="SMILES") + """Name of column with structures, default is SMILES""" + + name_column: Parameter[str] = Parameter(optional=True) + """Name of column to use as a name """ + + score_column: Parameter[str] = Parameter(optional=True) + """Name of column to use as top-level scores """ + + def run(self) -> None: + input_file = self.inp.receive() + smiles_column = self.smiles_column.value + if self.name_column.is_set: + name_column = self.name_column.value + else: + name_column = None + if self.score_column.is_set: + score_column = self.score_column.value + else: + score_column = None + + self.logger.info("Reading %s" % str(input_file.as_posix())) + + df = pd.read_csv(input_file.as_posix()) + + self.logger.info("Read %i rows and %i columns" % (df.shape[0], df.shape[1])) + + if smiles_column not in df.columns: + raise ValueError(f"smiles column {smiles_column} not in columns {df.columns}") + + if name_column and name_column not in df.columns: + raise ValueError(f"name column {name_column} not in columns {df.columns}") + + if score_column and score_column not in df.columns: + raise ValueError(f"name column {score_column} not in columns {df.columns}") + + skipped_rows = [] + isomer_collections = [] + + for row_ind, row in df.iterrows(): + try: + isom = Isomer.from_smiles(row[smiles_column]) + + if name_column in df.columns: + isom.name = row[name_column] + else: + isom.name = input_file.stem + "entry-" + str(row_ind) + for col in df.columns: + if score_column and col == score_column: + isom.scores = np.array([row[col]]) + isom.set_tag(col, row[col]) + ic = IsomerCollection([isom]) + isomer_collections.append(ic) + + except (ChemistryException, TypeError): + self.logger.debug( + "failed read at line %i with smiles %s" % (row_ind, str(row[smiles_column])) + ) + skipped_rows.append(row_ind) + + self.logger.info("loaded %i rows" % len(isomer_collections)) + if len(skipped_rows): + self.logger.info("skipped %i rows due to read fails" % len(skipped_rows)) + + self.out.send(isomer_collections) + + +class SaveCSV(Node): + """Save a library to a CSV file""" + + inp: Input[list[IsomerCollection]] = Input() + """Library input""" + + file: FileParameter[Annotated[Path, Suffix("csv")]] = FileParameter(exist_required=False) + """Output CSV file""" + + tags: Parameter[list[str]] = Parameter(optional=True) + """Tags to write out""" + + collections_only: Flag = Flag(default=False) + """ + Whether to write a single `IsomerCollection` per row, + instead of all contained `Isomer` instances + + """ + + def run(self) -> None: + mols = self.inp.receive() + tags = ( + set(self.tags.value) + if self.tags.is_set + else set(itertools.chain(*(iso.tags.keys() for mol in mols for iso in mol.molecules))) + ) + with self.file.filepath.open("w") as out: + writer = csv.writer(out, delimiter=",") + writer.writerow(["smiles", *tags]) + for mol in mols: + if self.collections_only.value: + smiles = mol.smiles or mol.molecules[0].to_smiles(remove_h=True) + all_fields: dict[str, Any] = {tag: None for tag in tags} + + # The first isomer should overwrite all others + for iso in reversed(mol.molecules): + for tag in tags: + val = iso.get_tag(tag, "") + if all_fields[tag] is None: + all_fields[tag] = val + + writer.writerow([smiles, *all_fields.values()]) + continue + + for iso in mol.molecules: + fields = (iso.get_tag(tag, "") for tag in tags) + writer.writerow( + itertools.chain([mol.smiles or iso.to_smiles(remove_h=True)], fields) + ) + + +class BatchSaveCSV(Node): + """Save library batches to a CSV file""" + + inp: Input[list[IsomerCollection]] = Input() + """Library input""" + + file: FileParameter[Annotated[Path, Suffix("csv")]] = FileParameter(exist_required=False) + """Output CSV file""" + + tags: Parameter[list[str]] = Parameter(optional=True) + """Tags to write out""" + + n_batches: Parameter[int] = Parameter() + """Number of batches to expect""" + + @staticmethod + def _write_batch(writer: Any, mols: list[IsomerCollection], tags: list[str]) -> None: + for mol in mols: + for iso in mol.molecules: + # We use some internal RDKit functionality here for performance reasons, we + # can get away with it because we don't need any kind of type conversion as + # we're immediately converting everything to a string anyway + iso_tag_names = set(iso._molecule.GetPropNames()) + fields = ( + iso._molecule.GetProp(tag) if tag in iso_tag_names else None for tag in tags + ) + writer.writerow( + itertools.chain([mol.smiles or iso.to_smiles(remove_h=True)], fields) + ) + + def run(self) -> None: + mols = self.inp.receive() + if self.tags.is_set: + tags = self.tags.value + else: + tags = list( + set(itertools.chain(*(iso.tags.keys() for mol in mols for iso in mol.molecules))) + ) + + with self.file.filepath.open("a") as out: + writer = csv.writer(out, delimiter=",") + writer.writerow(["smiles", *tags]) + self._write_batch(writer, mols, tags) + + for batch_idx in range(self.n_batches.value - 1): + self.logger.info("Waiting for batch %s", batch_idx + 1) + mols = self.inp.receive() + with self.file.filepath.open("a") as out: + writer = csv.writer(out, delimiter=",") + self.logger.info("Writing batch %s to %s", batch_idx, self.file.filepath.as_posix()) + self._write_batch(writer, mols, tags) + + +class TestSuiteMol: + def test_Smiles2Molecules(self, test_config: Config) -> None: + rig = TestRig(Smiles2Molecules, config=test_config) + smiles = ["Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC"] + res = rig.setup_run( + inputs={"inp": [smiles]}, parameters={"n_conformers": 2, "n_isomers": 2} + ) + raw = res["out"].get() + assert raw is not None + mol = raw[0] + assert mol.n_isomers <= 2 + assert not mol.scored + assert mol.molecules[0].n_conformers == 2 + assert mol.molecules[0].charge == 0 + assert mol.molecules[0].n_atoms == 44 + + def test_SaveMolecule(self, tmp_path: Path, test_config: Config) -> None: + rig = TestRig(SaveMolecule, config=test_config) + mol = IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC") + rig.setup_run(inputs={"inp": mol}, parameters={"path": tmp_path / "file.sdf"}) + assert (tmp_path / "file.sdf").exists() + + def test_LoadSmiles(self, shared_datadir: Path, test_config: Config) -> None: + rig = TestRig(LoadSmiles, config=test_config) + res = rig.setup_run(parameters={"path": shared_datadir / "test.smi"}) + mol = res["out"].get() + assert mol is not None + assert len(mol) == 1 + assert mol[0] == "Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC" + + def test_LoadLibrary(self, shared_datadir: Path, test_config: Config) -> None: + rig = TestRig(LoadLibrary, config=test_config) + res = rig.setup_run(parameters={"path": shared_datadir / "1UYD_ligands.sdf"}) + mols = res["out"].get() + assert mols is not None + assert len(mols) == 3 + + def test_SaveLibrary(self, tmp_path: Path, test_config: Config) -> None: + rig = TestRig(SaveLibrary, config=test_config) + mols = [ + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC"), + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OC)cc3"), + ] + base = tmp_path / "mol" + rig.setup_run(inputs={"inp": [mols]}, parameters={"base_path": base}) + assert base.with_name("mol0.sdf").exists() + assert base.with_name("mol1.sdf").exists() + + def test_CombineScoredMolecules(self, test_config: Config) -> None: + rig = TestRig(CombineScoredMolecules, config=test_config) + mols1 = [ + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC"), + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OC)cc3"), + ] + mols2 = deepcopy(mols1) + for i, mols in enumerate((mols1, mols2)): + for mol in mols: + mol.embed(n_conformers=4) + for iso in mol.molecules: + iso.set_tag("origin", f"node-{i}") + iso.set_tag("score", i * np.array([1, 2, 3, 4])) + iso.score_tag = "score" + + res = rig.setup_run(inputs={"inp": [[mols1], [mols2]]}) + comb = res["out"].get() + assert comb is not None + assert len(comb[0].molecules[0].scores) == 4 + assert np.allclose(comb[0].molecules[0].get_tag("best-scores"), [0.0, 1.0]) + assert np.allclose(comb[0].molecules[0].get_tag("node-0-score-best"), 0.0) + assert np.allclose(comb[0].molecules[0].get_tag("node-1-score-best"), 1.0) + + rig = TestRig(CombineScoredMolecules, config=test_config) + mols1 = [ + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC"), + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OC)cc3"), + ] + mols2 = deepcopy(mols1) + + for i, mols in enumerate((mols1, mols2)): + for mol in mols: + mol.embed(n_conformers=4) + for iso in mol.molecules: + if not i: + iso.set_tag("origin", "node-blue") + iso.set_tag("to-remove", "yes") + iso.set_tag("score", i * np.array([1, 2, 3, 4])) + iso.score_tag = "score" + + res = rig.setup_run(inputs={"inp": [[mols1], [mols2]]}, parameters={"aggregator": "max"}) + comb = res["out"].get() + assert comb is not None + assert len(comb[0].molecules[0].scores) == 4 + assert np.allclose(comb[0].molecules[0].get_tag("best-scores"), [0.0, 4.0]) + assert np.allclose(comb[0].molecules[0].scores, [1, 2, 3, 4]) + assert np.allclose(comb[0].molecules[0].get_tag("node-blue-score-best"), 0.0) + assert np.allclose(comb[1].molecules[0].get_tag("upstream-node-1-score-best"), 4.0) + assert "to-remove" not in comb[1].molecules[0].tags + + def test_SaveCSV(self, tmp_path: Path, test_config: Config) -> None: + mols = [ + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC"), + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OC)cc3"), + ] + for mol in mols: + mol.embed(n_conformers=4) + for iso in mol.molecules: + iso.set_tag("origin", "node-0") + iso.set_tag("score", np.array([1, 2, 3, 4])) + iso.score_tag = "score" + + path = tmp_path / "test.csv" + rig = TestRig(SaveCSV, config=test_config) + rig.setup_run( + inputs={"inp": [mols]}, parameters={"file": path, "tags": ["origin", "score"]} + ) + assert path.exists() + with path.open("r") as inp: + reader = csv.reader(inp) + row = next(reader) + assert set(row) == {"smiles", "origin", "score"} + row = next(reader) + assert row[0].startswith("Nc1ncnc(c12)") + assert "node-0" in row + assert "[1. 2. 3. 4.]" in row + + rig = TestRig(SaveCSV, config=test_config) + rig.setup_run(inputs={"inp": [mols]}, parameters={"file": path}) + assert path.exists() + with path.open("r") as inp: + reader = csv.reader(inp) + row = next(reader) + assert set(row) == {"smiles", "origin", "score"} + row = next(reader) + assert row[0].startswith("Nc1ncnc(c12)") + assert "node-0" in row + assert "[1. 2. 3. 4.]" in row + + rig = TestRig(SaveCSV, config=test_config) + rig.setup_run( + inputs={"inp": [mols]}, + parameters={"file": path, "collections_only": True, "tags": ["origin", "score"]}, + ) + assert path.exists() + with path.open("r") as inp: + reader = csv.reader(inp) + row = next(reader) + assert set(row) == {"smiles", "origin", "score"} + row = next(reader) + assert row[0].startswith("Nc1ncnc(c12)") + assert "node-0" in row + assert "[1. 2. 3. 4.]" in row + + def test_BatchSaveCSV(self, tmp_path: Path, test_config: Config) -> None: + mols = [ + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3cccc(c3)OC"), + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OC)cc3"), + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OCC)cc3"), + IsomerCollection.from_smiles("Nc1ncnc(c12)n(CCCC)c(n2)Cc3ccc(OCCC)cc3"), + ] + for mol in mols: + mol.embed(n_conformers=4) + for iso in mol.molecules: + iso.set_tag("origin", "node-0") + iso.set_tag("score", np.array([1, 2, 3, 4])) + iso.score_tag = "score" + + path = tmp_path / "test.csv" + rig = TestRig(BatchSaveCSV, config=test_config) + rig.setup_run( + inputs={"inp": [mols[:2], mols[2:]]}, + parameters={"file": path, "n_batches": 2, "tags": ["origin", "score"]}, + ) + assert path.exists() + with path.open("r") as inp: + reader = csv.reader(inp) + row = next(reader) + assert row == ["smiles", "origin", "score"] + row = next(reader) + assert row[0].startswith("Nc1ncnc(c12)") + assert row[1] == "node-0" + assert row[2] == "[1, 2, 3, 4]" + row = next(reader) + assert row[0].startswith("Nc1ncnc(c12)") + assert row[1] == "node-0" + assert row[2] == "[1, 2, 3, 4]" + row = next(reader) + assert row[0].startswith("Nc1ncnc(c12)") + assert row[1] == "node-0" + assert row[2] == "[1, 2, 3, 4]" diff --git a/maize/steps/mai/molecule/reaction_control.py b/maize/steps/mai/molecule/reaction_control.py new file mode 100644 index 0000000..1c52dfc --- /dev/null +++ b/maize/steps/mai/molecule/reaction_control.py @@ -0,0 +1,1417 @@ +""" +This file contains the node ReactionHandler in Maize and some helper function and classes to +correctly running it. This node takes a reaction library csv file as input and +automatically creates geometries for the molecular structures involved in the reaction. +It is based on mechanistic templates stored as sdf files. After generating the structure +the node sends the list of molecular structures for calculations. + +The ReactionHandler node accepts a second input in the form of a list of molecular structures +(List of Isomer Collections), evaluates if the calculations have finished correctly and outputs +a json file with the calculated results for each isomer. +""" + + +import pandas as pd +import numpy as np +import io +import json +import logging +from typing import Any, Literal, cast +from pathlib import Path +from numpy.typing import NDArray +from dataclasses import dataclass, field +from scipy.spatial.transform import Rotation as R + +from rdkit import Chem +from rdkit.Chem import AllChem, FragmentMatcher + +from maize.core.node import Node +from maize.core.interface import Input, Output +from maize.utilities.testing import TestRig +from maize.utilities.chem.chem import Isomer, IsomerCollection +from maize.steps.mai.molecule.compchem_utils import Structure, Atom, EntryCoord, Loader + +log = logging.getLogger("run") + + +def get_chg_and_mult(smi: Chem.rdchem.Mol) -> list[int]: + """ + Returns a list with the values for charge and multiplicities of a + molecule from its SMILES string. + + Parameters + ---------- + smi + molecule SMILES string + + Returns + ------- + list[int] + list with [charge, multiplicity] values + """ + + charge = cast(int, Chem.rdmolops.GetFormalCharge(smi)) + mult = None + + n_elec = 0 + for f in smi.GetAtoms(): + n = cast(int, f.GetNumRadicalElectrons()) + n_elec += n + + mult = n_elec + 1 + + out_list = [charge, mult] + + return out_list + + +def smarts_id( + input_file: str, smarts_FG: str = "[NX3;H1,H2;!$(N[#6]=[#8,#16,#15,#7]);!$(N=N)]" +) -> int: + """ + Searches for a SMARTS pattern for specific atoms in a molecule sdf file or + SMILES string and returns the indexes of the atoms matched. + + Parameters + ---------- + input file + sdf file of the molecule or SMILES string + smarts_FG + smarts pattern + + Returns + ------- + int + index of the matching atom + """ + + if ".sdf" in input_file: + matcher = FragmentMatcher.FragmentMatcher() + matcher.Init(smarts_FG) + molH = Chem.MolFromMolFile(input_file, removeHs=False) + matches = matcher.GetMatches(molH) + + if matches: + index: int = matches[0][0] + return index + else: + error_message = "Could not find any match please double check" + raise ValueError(error_message) + + else: + matcher = FragmentMatcher.FragmentMatcher() + matcher.Init(smarts_FG) + molH = Chem.AddHs(Chem.MolFromSmiles(input_file)) + AllChem.EmbedMolecule(molH) + matches = matcher.GetMatches(molH) + + if matches: + index = cast(int, matches[0][0]) + return index + else: + error_message = "Could not find any match please double check" + raise ValueError(error_message) + + +def max_distance_perc( + mol: list[NDArray[np.float32]], i_point: NDArray[np.float32], perc: int +) -> float: + """ + Returns a specified percentage of the interatomic distance between a + selected atom and the atom in the molecule with the maximum distance from the selected one. + + Parameters + ---------- + mol + list of molecular coordinates + i_point + selected point coordinates + perc + desired percentage of the max distance + + Returns + ------- + float + desired fraction of max distance + """ + + divid = 100 / perc + max_dist = 0.0 + for point in mol: + dist = cast(float, np.linalg.norm(point - i_point)) + + if dist > max_dist: + max_dist = dist + + if perc != 0: + return float(max_dist / divid) + else: + raise ZeroDivisionError + + +def remove_closest_atom_by_label( + mol: Structure, i_point: EntryCoord, label: str, idx_at_pt: int +) -> tuple[Structure, int]: + """ + This function finds the closest requested element to a + reference atom and removes it from the molecule. Readjusts the + index of the attach point if needed. + + Parameters + ---------- + mol + Dictionary of template coordinates + i_point + 3D point corresponding to the reference atom + label + String containing the element of the atom to remove + idx_at_pt + index of the attach point + + Returns + ------- + Structure + Structure object without the closest atom with matching label + int + Adjusted index + """ + + dist = 1000.0 + adjusted_idx = idx_at_pt + new_lig_list = [] + + for n, e in enumerate(mol.mol_dict): + n_dist = cast(float, np.linalg.norm(np.array(e.coords) - np.array(i_point.coords))) + + if e.element == label and n_dist < dist: + dist = n_dist + if n < idx_at_pt: + adjusted_idx = idx_at_pt - 1 + else: + new_lig_list.append(e.to_Atom()) + + new_lig = Structure(new_lig_list) + + return new_lig, adjusted_idx + + +def find_closest_centroid( + mol: list[NDArray[np.float32]] | NDArray[np.float32], + i_point: list[list[float]] | NDArray[np.float32], + rad: float = 1.5, +) -> tuple[NDArray[np.float32], NDArray[np.float32]]: + """ + This functions finds the centre of mass between the atoms within a radius to a selected atom. + + Parameters + ---------- + mol + Dictionary of template coordinates + i_point + selected points + rad + size of the radius + + Returns + ------- + tuple[NDArray[np.float32], NDArray[np.float32]] + Centre of mass of the atoms within radius, + Centre of mass of the atoms outside radius + """ + neigh1: list[list[np.float32]] = [] + neigh2: list[list[np.float32]] = [] + for e in mol: + rf = np.linalg.norm(e - i_point) + + if rf < rad: + neigh1.append([e[0], e[1], e[2]]) + + else: + neigh2.append([e[0], e[1], e[2]]) + + neighbours1 = np.array([np.array(x) for x in neigh1]) + + neighbours2 = np.array([np.array(x) for x in neigh2]) + if len(neighbours2) < 2: + neighbours2 = neighbours1 + + close_centroid = np.array( + ( + sum(neighbours1[:, 0]) / len(neighbours1[:, 0]), + sum(neighbours1[:, 1]) / len(neighbours1[:, 1]), + sum(neighbours1[:, 2]) / len(neighbours1[:, 2]), + ) + ) + far_centroid = np.array( + ( + sum(neighbours2[:, 0]) / len(neighbours2[:, 0]), + sum(neighbours2[:, 1]) / len(neighbours2[:, 1]), + sum(neighbours2[:, 2]) / len(neighbours2[:, 2]), + ) + ) + return close_centroid, far_centroid + + +def orient_substituent( + template_dict: list[EntryCoord], + substituent_dict: list[EntryCoord], + substituent_attach_center: EntryCoord, + index: int, +) -> tuple[list[EntryCoord], list[EntryCoord], EntryCoord]: + """ + Creates ligand orientated with optimal geometry to be coordinated + with the intermediate template. The orientation is done in order to maximize + interatomic distances. Creates clean template and saves the atom index + to fix in the following calculations. + + Parameters + ---------- + template_dict + Dictionary of template coordinates + substituent_dict + substituent molecule coordinates + substituent_attach_center + Numerical index of the attach atom on the substituent + index + Index of the attach atom on the template + + Returns + ------- + tuple[list[EntryCoord], list[EntryCoord], EntryCoord] + List of EntryCoord objectsd of the orientated ligand, + List of EntryCoord objects for the template without attach point, + EntryCoord object for the attach atom of the ligand + """ + + # get coordinates and attach point from ligand molecule object + subst_dict = substituent_dict + subst_attach_atom = substituent_attach_center + attach_index = subst_dict.index(subst_attach_atom) + + subst_attach_point: NDArray[np.float32] = np.array(subst_attach_atom.coords, dtype=np.float32) + scaled_sub_attach_atom = EntryCoord( + element=subst_attach_atom.element, + coords=list( + np.array(subst_attach_atom.coords, dtype=np.float32) + - np.array(subst_attach_atom.coords, dtype=np.float32) + ), + ) + + keys_lig = [coord.element for coord in subst_dict] # store atom labels + subst_array = [ + np.array(coord.coords, dtype=np.float32) for coord in subst_dict + ] # access the coordinates of atoms in the substituent and turns them from list to np arrays. + + ### fix with double centroid + unsc_close_cent = find_closest_centroid(subst_array, subst_attach_point)[ + 0 + ] # finds appropriate centroid + subst_o = np.array([at - subst_attach_point for at in subst_array], dtype=np.float32) + # translate substituent coordinates, by putting the attach point at the origin + or_att_pt = unsc_close_cent - subst_attach_point + close_subst_centroid = np.array(or_att_pt, dtype=np.float32) + + # get coordinates, labels and attach point from template molecule object + temp_dict = template_dict # template list of coordinates + template_attach_atom = temp_dict[ + index + ] # identify the attach atom (label + coordinates) on the template based on the numerical index + + temp_attach_point = np.array( + template_attach_atom.coords, dtype=np.float32 + ) # coordinates of the attach atom + keys_temp = [at.element for at in temp_dict if at.element] # store atom labels + scaled_template_coordinates: list[list[float]] = [ + list(np.array(at.coords, dtype=np.float32) - temp_attach_point) for at in temp_dict + ] # center template on attach center + scaled_temp = [ + EntryCoord(element=item1, coords=item2) + for item1, item2 in zip(keys_temp, scaled_template_coordinates) + ] # recreate template molecule structure with scaled coordinates + template_array = [ + np.array(coord.coords, dtype=np.float32) for coord in scaled_temp + ] # access coordinates of scaled temp as np array + + scaled_attach_pt = np.array(temp_attach_point - temp_attach_point, dtype=np.float32) + scaled_attach_atom = EntryCoord( + element=template_attach_atom.element, + coords=list(scaled_attach_pt), + ) # store label and coordinates of scaled attach point on template + temp_centroid = find_closest_centroid( + template_array, scaled_attach_pt, max_distance_perc(template_array, scaled_attach_pt, 10) + )[1] + + # remove the placeholder atom on the intermediate template + new_temp = scaled_temp + for item in new_temp: + if item.coords == scaled_attach_atom.coords and item.element == scaled_attach_atom.element: + new_temp.remove(item) + + # store the Metal center of the intermediate template for future use. + metal_cent = EntryCoord(element="", coords=[]) + for item in new_temp: + if item.element == "Ni": + metal_cent.element = item.element + metal_cent.coords = item.coords + break + + #### First rotation: Rotates the ligand so that the metal center, + # the attach point on the ligand and the ligand centroid will lie on the same axis. + r = np.array(metal_cent.coords, dtype=np.float32) # vector metal center template + s = close_subst_centroid # vector centroid ligand + + cross_v = np.cross(r, s).astype( + np.float32 + ) # cross vector between two vectors, axis of rotation + + norm_cross = np.array( + cross_v / np.sqrt(np.dot(cross_v, cross_v)), dtype=np.float32 + ) # normalised cross vector + alfa: float = np.arccos( + (np.dot(r, s) / (np.linalg.norm(r) * np.linalg.norm(s))) + ) # rotation angle + r1 = R.from_rotvec(alfa * norm_cross) # rotation vector + rot1 = np.array(r1.apply(subst_o), dtype=np.float32) # rotated coordinates + + c_r_cent = find_closest_centroid(rot1, rot1[attach_index])[ + 0 + ] # coordinates of the rotated ligand + + # check the angle between the two centroids, if not zero, + # rotates for the complementary angle and recalculate centroid + if not np.allclose(r, c_r_cent, atol=1e-01): + r_neg = R.from_rotvec((np.pi - alfa) * norm_cross) + rot1 = np.array(r_neg.apply(subst_o), dtype=np.float32) + c_r_cent = find_closest_centroid(rot1, rot1[attach_index])[0] + + #### Second rotation: + # Rotate around the new formed axis to find the orientation that minimizes + # the sterical hindrance. Assess different rotation angles and calculate + # average distance for each atom from the centroid. The angle that maximizes + # interatomic distance is assumed to be forming the best conformation. + + rotamer = np.array([]) + distance = 0.0 + rot2_angles = np.arange(0, 3.14, 0.1, dtype=np.float32) # range of angles of rotation + + # go through a range of angles of rotation to check which is the optimal orientation. + for beta in rot2_angles: + ax_rot2 = ( + np.array(metal_cent.coords, dtype=np.float32) - c_r_cent + ) # axis of rotation: vector between centroid and metal center + r2 = R.from_rotvec(beta * ax_rot2) # second rotation vector + rot2 = np.array(r2.apply(rot1), dtype=np.float32) # rotated conformer + + # check average atoms distances + fdist = [cast(float, np.linalg.norm(k - temp_centroid)) for k in rot2] + avg_dist = sum(fdist) / len(fdist) + + # store the rotamer only if the average distance is higher than what already stored. + if avg_dist > distance: + distance = avg_dist + rotamer = rot2 + + # Recreate mol dict of orientated ligand + orientated_ligand = [EntryCoord(element=e, coords=list(c)) for e, c in zip(keys_lig, rotamer)] + + return orientated_ligand, new_temp, scaled_sub_attach_atom + + +def make_intermediate( + template: Structure, + index_coord: list[int] | list[str], + index_cov: list[int] | list[str], + ligand_coord: str, + ligand_coval: str, + text: str = "default", +) -> tuple[Structure, list[int]]: + """ + This function assembles the desired intermediate structure. + Returns the desired molecule and the atom to fix for CREST and XTB calculations. + + Parameters + -------------- + template + Structure of the template + index_coord + Indexes of the coordination attach points + index_cov + Indexes of the covalent attach points + ligand_coord + SMILES of ligand to be coordinated + ligand_coval + SMILES of ligand to be covalently added + + Returns + ------- + tuple[Structure, list[int]] + Structure of the assembled intermediate, + Index of the atoms to fix in the sdf file + """ + + # Stores coordinates of the template taken from the input. + template_mol = template.mol_dict + + # Coordinates of the final intermediate structure: + # Initially this will contain only the template structure. + intermediate_adduct = template_mol + + # store the index of the atom in the template to fix for future calculations + temp_fix_indexes = len(intermediate_adduct) - len(index_coord) + fix_index = list(range(temp_fix_indexes)) # list of atom index to fix + + # Ligand SMILES is converted to a Structure object. + lig_coord_rdmol = Chem.MolFromSmiles(ligand_coord) + mol_lig_coord = Loader.molecule_from_rdkit(lig_coord_rdmol) + lig_coord_dict = mol_lig_coord.mol_dict + + # finds index of attach point on the ligand based on SMARTS substring match. + lig_coord_attach_pt = lig_coord_dict[smarts_id(ligand_coord, "[OX2H]")] + + # Working on covalent + # Ligand SMILES is converted to a Structure object + lig_coval_rdmol = Chem.MolFromSmiles(ligand_coval) + mol_lig_cov = Loader.molecule_from_rdkit(lig_coval_rdmol) + lig_cov_dict = mol_lig_cov.mol_dict + + cov_att_idx = smarts_id(ligand_coval, "[#6][Br]") + lig_cov_attach_pt = lig_cov_dict[cov_att_idx] + clean_ligand_cov, adjusted_index = remove_closest_atom_by_label( + mol_lig_cov, lig_cov_attach_pt, "Br", cov_att_idx + ) # covalent ligand molecule object LeavingGroup removed + + clean_lig_cov_dict = clean_ligand_cov.mol_dict + adjust_att_pt = clean_lig_cov_dict[adjusted_index] + # Check for covalent interaction in the template. Attach the ligand covalently if any. + for index in index_cov: + if type(index) is str: + pass + if type(index) is int: + istance_n, new_template, marker = orient_substituent( + intermediate_adduct, clean_lig_cov_dict, adjust_att_pt, index + ) + intermediate_adduct = new_template + + for i in index_coord: + if isinstance(i, int): + i = i - 1 + + # readjust indexes of coordination interaction point + # after adding ligand and removing the attach point. + + # append the coordinates of the ligand to the final intermediate structure + for q in istance_n: + intermediate_adduct.append(q) + + # Check for coordination interactions in the template. + n = 1 # store number of ligand added to readjust the indexes of atom. + # This is needed to have the correct atom indexes to fix in the following calculations. + for item in index_coord: + if type(item) is str: + pass + + if type(item) is int: + idx_adjust = len(index_coord) - n + istance_n, new_template, marker = orient_substituent( + intermediate_adduct, lig_coord_dict, lig_coord_attach_pt, item + ) + intermediate_adduct = new_template + + # append the ligand atom coordinates to the final intermediate structure. + for q in istance_n: + intermediate_adduct.append(q) + + for i, coord in enumerate(intermediate_adduct): + if coord.coords == marker.coords and coord.element == marker.element: + fix_index.append( + i - idx_adjust + ) # append the adjusted indexes to the list of atom index to fix. + n += 1 + + # create compchem_utils molecule object of the output adduct structure + final_structure = [] + for line in intermediate_adduct: + atom = Atom(line.element, [line.coords[0], line.coords[1], line.coords[2]]) + final_structure.append(atom) + + final_mol = Structure(final_structure) + final_mol.name = text + + # adjust the atomic index from 0-indexed to 1-indexed. For compatibility with comp chem software + fix_index_sdf = [a + 1 for a in fix_index] + + return final_mol, fix_index_sdf + + +@dataclass +class ReactionComponent: + + """ + Class type for storing molecule objects and relative metadata for calculations. + --- + Attributes: + smiles + Stores the SMILES string of the molecule. + structure + The 3D-structure of the molecule saved as a Mikhail.py Structure object. + equivalents + A float describing the equivalents of the component in the experimental record. + parameters + List that contains information about charge and multiplicity of the molecule. + calc_type + string indicating the type of calculations to perform: + gs (Ground State), ts (Transition State). + """ + + component: str + smiles: str = "" + structure: list[Structure] = field(default_factory=list) + constraints: list[list[int]] | None = None + equivalents: str = "0.0" + parameters: list[int] = field(default_factory=lambda: [0, 1]) + calc_type: Literal["ts", "gs"] = "gs" + + def to_isomer(self) -> list[Isomer]: + """ + The function takes a ReactionComponent object as an input and returns a list + of Isomer objects corresponding to that ReactionComponent. + Parameters of ReactionComponents are converted to Isomer tags. + + Returns + ------- + list[Isomer] + List of output Isomer objects + """ + list_isomers = [] + list_mk_mol = self.structure + + for i, mk_mol in enumerate(list_mk_mol): + # build xyz_block for each Structure object + number = len(mk_mol.atoms) + if not mk_mol.name: + raise NameError( + "Name of the file not found. Code cannot search the file without it" + ) + name = mk_mol.name + + xyz_buffer = io.StringIO() + xyz_buffer.write(str(number) + "\n" + str(mk_mol.name) + "\n") + for j in mk_mol.atoms: + xyz_buffer.write( + j.label + + " " + + str("{0:.5f}".format(j.position[0])) + + " " + + str("{0:.5f}".format(j.position[1])) + + " " + + str("{0:.5f}".format(j.position[2])) + + "\n" + ) + xyz_block = xyz_buffer.getvalue() + xyz_buffer.close() + + # converts the xyz string to an RDkit mol and then to Isomer + rdkit_mol = Chem.rdmolfiles.MolFromXYZBlock(xyz_block) + isomer_mol = Isomer(rdkit_mol) + + # transfer metadata from ReactionComponent to Isomer format + isomer_mol.name = name + isomer_mol.set_tag("component", self.component) + isomer_mol.set_tag("smiles", self.smiles) + isomer_mol.set_tag("equivalents", self.equivalents) + isomer_mol.set_tag("parameters", self.parameters) + + isomer_mol.set_tag("calc_type", self.calc_type) + + if self.constraints: + lc = self.constraints[i] + isomer_mol.set_tag("constraints", lc) + + list_isomers.append(isomer_mol) + + return list_isomers + + +class NiCatCycle_CN: + + """ + Class type for the Nickel Catalytic Cycle. The class contains methods + to obtain ReactionComponent object for each species and creates the + appropriate reaction intermediates and transition states for the + available templates. + + Parameters + ---------- + id + id of the reaction in the database + roles + string of reaction roles in the provided dataframe + """ + + def __init__(self, id: str, roles: str) -> None: + """ + The constructor defines the roles for the reaction. These are for + now specifically tailored for this particular reaction mechanism. + """ + self.name = id + self.roles = roles + self.solvent = ReactionComponent(component="solvent") + self.amine = ReactionComponent(component="amine") + self.bromide = ReactionComponent(component="bromide") + self.reagent1 = ReactionComponent(component="reagent1") + self.reagent2 = ReactionComponent(component="reagent2") + self.product = ReactionComponent(component="product") + self.intermediate1 = ReactionComponent(component="intermediate1") + self.intermediate2 = ReactionComponent(component="intermediate2") + self.intermediate3 = ReactionComponent(component="intermediate3") + self.intermediate4 = ReactionComponent(component="intermediate4") + self.intermediate5 = ReactionComponent(component="intermediate5") + + self.int_geometries = ["Octahedral", "Tetrahedral", "SquarePlanar"] + self.intermediates_temp: dict[ + str, dict[str, tuple[str, list[int], list[str] | list[int]]] + ] = { + "intermediate1": { + "Octahedral": ("templates/int1_NiOct_template.sdf", [6, 5, 4, 3], ["NA"]), + "Tetrahedral": ("templates/int1_NiTetra_template.sdf", [4, 3], ["NA"]), + "SquarePlanar": ("templates/int1_NiSqPl_template.sdf", [4, 3], ["NA"]), + }, + "intermediate2": { + "Octahedral": ("templates/int2_NiOct_template.sdf", [6, 5, 4, 3, 2], ["NA"]), + "Tetrahedral": ("templates/int2_NiTetra_template.sdf", [4, 3, 2], ["NA"]), + "SquarePlanar": ("templates/int2_NiSqPl_template.sdf", [4, 3, 2], ["NA"]), + }, + "intermediate3": { + "Octahedral": ("templates/int3_NiOct_template.sdf", [19, 18, 17], ["NA"]), + "Tetrahedral": ("templates/int3_NiTetra_template.sdf", [17], ["NA"]), + "SquarePlanar": ("templates/int3_NiSqPl_template.sdf", [17], ["NA"]), + }, + "intermediate4": { + "Octahedral": ("templates/int4_NiOct_template.sdf", [19, 18, 17], [15]), + "Tetrahedral": ("templates/int4_NiTetra_template.sdf", [17], [14]), + "SquarePlanar": ("templates/int4_NiSqPl_template.sdf", [17], [14]), + }, + "intermediate5": { + "Octahedral": ("templates/int5_NiOct_template.sdf", [6, 5, 4, 3, 2], ["NA"]), + "Tetrahedral": ("templates/int5_NiTetra_template.sdf", [4, 3, 2], ["NA"]), + "SquarePlanar": ("templates/int5_NiSqPl_template.sdf", [4, 3, 2], ["NA"]), + }, + } + + self.assign_roles() + + def assign_roles(self) -> None: + """ + This function contains the logic to assign the various roles specific to the reaction. + It populates also the intermediates by calling the the create_intermediate function. + """ + it_reag = 1 + for a in self.roles.split(","): + roles = a.split("|") + smi = roles[1] + role = roles[2] + equivalent = roles[3] + + # AMINE + if role == "reactant" and "Br" not in smi: + mol_obj = Loader.molecule_from_rdkit(Chem.MolFromSmiles(smi)) + mol_obj.name = self.amine.component + "_" + self.name + + self.amine.smiles = smi + self.amine.structure.append(mol_obj) + self.amine.parameters = get_chg_and_mult(Chem.MolFromSmiles(smi)) + self.amine.equivalents = equivalent + + # BROMIDE + elif role == "reactant" and "Br" in smi: + mol_obj = Loader.molecule_from_rdkit(Chem.MolFromSmiles(smi)) + mol_obj.name = self.bromide.component + "_" + self.name + + self.bromide.smiles = smi + self.bromide.structure.append(mol_obj) + self.bromide.parameters = get_chg_and_mult(Chem.MolFromSmiles(smi)) + self.bromide.equivalents = equivalent + + # REAGENT 1 + elif role == "reagent" and it_reag == 1: + mol_obj = Loader.molecule_from_rdkit(Chem.MolFromSmiles(smi)) + mol_obj.name = self.reagent1.component + "_" + self.name + + self.reagent1.smiles = smi + self.reagent1.structure.append(mol_obj) + self.reagent1.parameters = get_chg_and_mult(Chem.MolFromSmiles(smi)) + self.reagent1.equivalents = equivalent + it_reag += 1 + + # REAGENT 2 + elif role == "reagent" and it_reag == 2: + mol_obj = Loader.molecule_from_rdkit(Chem.MolFromSmiles(smi)) + mol_obj.name = self.reagent2.component + "_" + self.name + + self.reagent2.smiles = smi + self.reagent2.structure.append(mol_obj) + self.reagent2.parameters = get_chg_and_mult(Chem.MolFromSmiles(smi)) + self.reagent2.equivalents = equivalent + it_reag += 1 + + # SOLVENT + elif role == "solvent": + mol_obj = Loader.molecule_from_rdkit(Chem.MolFromSmiles(smi)) + mol_obj.name = self.solvent.component + "_" + self.name + + self.solvent.smiles = smi + self.solvent.structure.append(mol_obj) + self.solvent.parameters = get_chg_and_mult(Chem.MolFromSmiles(smi)) + self.solvent.equivalents = equivalent + + # PRODUCT + elif role == "product": + mol_obj = Loader.molecule_from_rdkit(Chem.MolFromSmiles(smi)) + mol_obj.name = self.product.component + "_" + self.name + + self.product.smiles = smi + self.product.structure.append(mol_obj) + self.product.parameters = get_chg_and_mult(Chem.MolFromSmiles(smi)) + self.product.equivalents = equivalent + + # intermediate1 + self.intermediate1.structure = self.create_intermediates("intermediate1")[0] + self.intermediate1.constraints = self.create_intermediates("intermediate1")[1] + + # intermediate2 + self.intermediate2.structure = self.create_intermediates("intermediate2")[0] + self.intermediate2.constraints = self.create_intermediates("intermediate2")[1] + + # intermediate3 + self.intermediate3.structure = self.create_intermediates("intermediate3")[0] + self.intermediate3.constraints = self.create_intermediates("intermediate3")[1] + + # intermediate4 + self.intermediate4.structure = self.create_intermediates("intermediate4")[0] + self.intermediate4.constraints = self.create_intermediates("intermediate4")[1] + + # intermediate5 + + self.intermediate5.structure = self.create_intermediates("intermediate5")[0] + self.intermediate5.constraints = self.create_intermediates("intermediate5")[1] + + @staticmethod + def retrieve_template( + int: dict[str, tuple[str, list[int], list[str] | list[int]]], geom: str + ) -> tuple[Structure, list[int], list[str] | list[int]]: + """ + This function takes as input an intermediate and a type of geometry and + returns the respective template as Structure object and the associated + indexes for covalent and coordinate interactions. + + Parameters + ---------- + int + numerical index of the template to retrieve + geom + geometry associated with the structure + + Returns + ------- + tuple[Structure, list[int], list[int] | None] + Structure object of the template, + List of indexes corresponding to coordination interactions, + List of indexes corresponding to covalent interactions + """ + template_repo = int + + filename = template_repo[geom][0] + indexes_coord = template_repo[geom][1] + index_cov = template_repo[geom][2] + + template_load = Loader(filename) + temp_molecule = template_load.molecule() + + return temp_molecule, indexes_coord, index_cov + + def create_intermediates( + self, intermediate_template: str + ) -> tuple[list[Structure], list[list[int]]]: + """ + This function creates the proper intermediate molecule + object and the associated atom to be constrained. + + Parameters + ---------- + intermediate_template + The template structure for the intermediate + + Returns + ------- + tuple[list[Structure], list[list[int]]] + List of intermediates structures, + List of constraints indexes for each intermediate + """ + intermediates_list: list[Structure] = [] + constraints_list: list[list[int]] = [] + + for g in self.int_geometries: + geometry_key = self.intermediates_temp[intermediate_template] + temp_mol, temp_indexes, cov_index = NiCatCycle_CN.retrieve_template(geometry_key, g) + test_iter, atms_to_fix = make_intermediate( + temp_mol, + temp_indexes, + cov_index, + self.amine.smiles, + "{}_{}_{}".format(intermediate_template, g, self.name), + ) + intermediates_list.append(test_iter) + constraints_list.append(atms_to_fix) + + return intermediates_list, constraints_list + + def return_reaction_components(self) -> list[ReactionComponent]: + """ + Simple functions that returns the ReactionComponent objects for + each species in the reaction mechanism that has been populated + + Returns + ------- + list[ReactionComponent] + List of ReactionComponents objects created successfully. + """ + + available = [] + std_reaction_components = [ + self.solvent, + self.amine, + self.bromide, + self.reagent1, + self.reagent2, + self.intermediate1, + self.intermediate2, + self.intermediate3, + self.intermediate4, + self.intermediate5, + self.product, + ] + + for f in std_reaction_components: + if f.structure: + available.append(f) + + return available + + +class NiCatCycle_CC: + + """ + Class type for the internally modified Nickel Catalytic Cycle for CC coupling for iLAB. + Temporary class. To be merged with + + The class contains methods to obtain ReactionComponent object for each + species and creates the appropriate reaction intermediates and transition + states for the available templates. + + """ + + def __init__(self, id: str, rsmi: str, roles: str) -> None: + """ + The constructor defines the roles for the reaction. These are for + now specifically tailored for this particular reaction mechanism. + In the future we shall evaluate if it is possible to generalize + most of it for different reaction. Also check if the class format + is necessary, should consider something more versatile such as + JSON objects. + + """ + self.name = id + self.rsmi = rsmi + self.others = roles + self.solvent = ReactionComponent(component="solvent") + self.reactant1 = ReactionComponent(component="reagent1") + self.reactant2 = ReactionComponent(component="reagent2") + self.product = ReactionComponent(component="product") + self.Ni0_inter = ReactionComponent(component="intermediate1") + self.Ni1_inter = ReactionComponent(component="intermediate2", parameters=[0, 2]) + self.Ni2_inter = ReactionComponent(component="intermediate3") + self.Ni3_inter = ReactionComponent(component="intermediate4", parameters=[0, 2]) + + self.int_geometries = ["TrigonalPlanar", "Tetrahedral", "SquarePlanar"] + self.intermediates_temp: dict[ + str, dict[str, tuple[str, list[int] | list[str], list[str] | list[int]]] + ] = { + "Ni0": { + "TrigonalPlanar": ( + f"{Path(__file__).parent}/templates/CC_templ/Ni0_trpl_CC_856.sdf", + [3, 2, 1], + ["NA"], + ), + "Tetrahedral": ( + f"{Path(__file__).parent}/templates/CC_templ/Ni0_tetra_CC_856.sdf", + [4, 3, 2, 1], + ["NA"], + ), + "SquarePlanar": ( + f"{Path(__file__).parent}/templates/CC_templ/Ni0_sqpl_CC_856.sdf", + [4, 3, 2, 1], + ["NA"], + ), + }, + "Ni1": { + "TrigonalPlanar": ( + f"{Path(__file__).parent}/templates/CC_templ/NiI_trpl_CC_856.sdf", + [2, 1], + ["NA"], + ), + "Tetrahedral": ( + f"{Path(__file__).parent}/templates/CC_templ/NiI_tetra_CC_856.sdf", + [3, 2, 1], + ["NA"], + ), + "SquarePlanar": ( + f"{Path(__file__).parent}/templates/CC_templ/NiI_sqpl_CC_856.sdf", + [3, 2, 1], + ["NA"], + ), + }, + "Ni2": { + "TrigonalPlanar": ( + f"{Path(__file__).parent}/templates/CC_templ/NiII_trpl_CC_856.sdf", + [2], + ["NA"], + ), + "Tetrahedral": ( + f"{Path(__file__).parent}/templates/CC_templ/NiII_tetra_CC_856.sdf", + [2, 1], + ["NA"], + ), + "SquarePlanar": ( + f"{Path(__file__).parent}/templates/CC_templ/NiII_sqpl_CC_856.sdf", + [2, 1], + ["NA"], + ), + }, + "Ni3": { + "TrigonalPlanar": ( + f"{Path(__file__).parent}/templates/CC_templ/NiIII_trpl_CC_856.sdf", + ["NA"], + ["NA"], + ), + "Tetrahedral": ( + f"{Path(__file__).parent}/templates/CC_templ/NiIII_tetra_CC_856.sdf", + [1], + [2], + ), + "SquarePlanar": ( + f"{Path(__file__).parent}/templates/CC_templ/NiIII_sqpl_CC_856.sdf", + [1], + [2], + ), + }, + } + + self.assign_roles() + + def assign_roles(self) -> None: + """ + This function contains the logic to assign the various roles specific to the reaction. + It populates also the intermediates by calling the the create_intermediate function. + + """ + + separ = self.rsmi.split(">>") + left_hand = separ[0] + right_hand = separ[1] + + # reactant 1 + reac1_smiles = left_hand.split(".")[0] + mol_reac1 = Loader.molecule_from_rdkit(Chem.MolFromSmiles(reac1_smiles)) + mol_reac1.name = self.reactant1.component + self.reactant1.smiles = reac1_smiles + self.reactant1.structure.append(mol_reac1) + self.reactant1.parameters = get_chg_and_mult(Chem.MolFromSmiles(reac1_smiles)) + + # reactant 2 + reac2_smiles = left_hand.split(".")[1] + mol_reac2 = Loader.molecule_from_rdkit(Chem.MolFromSmiles(reac2_smiles)) + mol_reac2.name = self.reactant2.component + self.reactant2.smiles = reac2_smiles + self.reactant2.structure.append(mol_reac2) + self.reactant2.parameters = get_chg_and_mult(Chem.MolFromSmiles(reac2_smiles)) + + # product + prod_smiles = right_hand.split(".")[0] + mol_prod = Loader.molecule_from_rdkit(Chem.MolFromSmiles(prod_smiles)) + mol_prod.name = self.product.component + self.product.smiles = prod_smiles + self.product.structure.append(mol_prod) + self.product.parameters = get_chg_and_mult(Chem.MolFromSmiles(prod_smiles)) + + # solvent + solv_smiles = self.others.split(".")[-1] + mol_solv = Loader.molecule_from_rdkit(Chem.MolFromSmiles(solv_smiles)) + mol_solv.name = self.solvent.component + self.solvent.smiles = solv_smiles + self.solvent.structure.append(mol_solv) + self.solvent.parameters = get_chg_and_mult(Chem.MolFromSmiles(solv_smiles)) + + # Ni0 inter + + self.Ni0_inter.structure = self.create_intermediates("Ni0")[0] + self.Ni0_inter.constraints = self.create_intermediates("Ni0")[1] + + # Ni1 inter + self.Ni1_inter.structure = self.create_intermediates("Ni1")[0] + self.Ni1_inter.constraints = self.create_intermediates("Ni1")[1] + + # Ni2 inter + self.Ni2_inter.structure = self.create_intermediates("Ni2")[0] + self.Ni2_inter.constraints = self.create_intermediates("Ni2")[1] + + # Ni3 inter + self.Ni3_inter.structure = self.create_intermediates("Ni3")[0] + self.Ni3_inter.constraints = self.create_intermediates("Ni3")[1] + + @staticmethod + def retrieve_template( + int: dict[str, tuple[str, list[int] | list[str], list[str] | list[int]]], geom: str + ) -> tuple[Structure, list[int] | list[str], list[int] | list[str]]: + """ + This function takes as input an intermediate and a type of geometry + and returns the respective template as Structure object and the + associated indexes for covalent and coordinate interactions. + + """ + + template_repo = int + filename = template_repo[geom][0] + indexes_coord = template_repo[geom][1] + index_cov = template_repo[geom][2] + + template_load = Loader(filename) + temp_molecule = template_load.molecule() + + return temp_molecule, indexes_coord, index_cov + + def create_intermediates( + self, intermediate_template: str + ) -> tuple[list[Structure], list[list[int]]]: + """ + This function creates the proper intermediate molecule + object and the associated atom to be constrained. + + """ + intermediates_list: list[Structure] = [] + constraints_list: list[list[int]] = [] + + intermediates_list = [] + constraints_list = [] + + for g in self.int_geometries: + temp_mol, temp_indexes, cov_index = NiCatCycle_CC.retrieve_template( + self.intermediates_temp[intermediate_template], g + ) + + test_iter, atms_to_fix = make_intermediate( + temp_mol, + temp_indexes, + cov_index, + self.solvent.smiles, + self.reactant2.smiles, + "{}_{}_{}".format(intermediate_template, g, self.name), + ) + + intermediates_list.append(test_iter) + constraints_list.append(atms_to_fix) + + return intermediates_list, constraints_list + + def return_reaction_components(self) -> list[ReactionComponent]: + """ + Simple functions that returns the ReactionComponent objects for each + species in the reaction mechanism that has been populated + + """ + + available: list[ReactionComponent] = [] + std_reaction_components = [ + self.solvent, + self.reactant1, + self.reactant2, + self.product, + self.Ni0_inter, + self.Ni1_inter, + self.Ni2_inter, + self.Ni3_inter, + ] + + for f in std_reaction_components: + if f.structure: + available.append(f) + + return available + + +class ReactionControl(Node): + """ + Takes a reaction library (CSV) row as input. Creates an instance with all + the relevant molecule objects for the reaction. It outputs the molecular + structures for each species and the respective configuration files for the + following calculations. + + """ + + inp: Input[pd.Series] = Input() + """Input from experimental record as pandas Series""" + + out: Output[list[IsomerCollection]] = Output() + """ Final output. JSON file with final calculations """ + + out_calc: Output[list[IsomerCollection]] = Output() + """ Output for molecules to be scored""" + + inp_calc: Input[list[IsomerCollection]] = Input() + """ Input from the calculation node with calculations results to be assessed """ + + _cache: dict[str, float] + + def get_generics(self, row: pd.Series) -> None: + """ + Stores some informations about the reaction present + in the csv file as well as the reaction role string. + + """ + + self.id = row["Libname"] # id of the reaction library + self.mps_row = row["Row"] # row in the mps library + self.reaction_yield = row["yield"] # yield of the reaction + self.rsmi = row["rsmi_processed"] # reaction smiles + self.other_reagents = row["CorrectedReagentsSmiles"] # smiles for other stuff + + def get_reaction_components(self) -> list[ReactionComponent]: + """ + Calls the Class for the desired reactions and returns the list + of ReactionComponents for each species contained in the reaction. + + Returns + ------- + list[ReactionComponent] + List of reaction components created + + """ + self.reaction = NiCatCycle_CC(self.id, self.rsmi, self.other_reagents) + + return self.reaction.return_reaction_components() + + @staticmethod + def assess_crest_calculations(calc: IsomerCollection) -> bool: + """ + Checks the status of a Crest calculations and + returns True if not finished/converged correctly. + + Parameters + ---------- + calc + The output of the calculation node + + Returns + ------- + bool + Boolean with status of Crest calculation + """ + + crest_status = True + + for i in range(len(calc.molecules)): + if calc.molecules[i].get_tag("crest_exit_code") == 0: + crest_status = False + + return crest_status + + @staticmethod + def assess_xtb_calculations(calc: IsomerCollection) -> bool: + """ + Checks the status of a XTB calculations and + returns True if not finished/converged correctly. + + Parameters + --------------------------- + calc + The output of the calculation node + + Returns + ------- + bool + Boolean with status of xtb calculation + """ + + xtb_status = True + + for i in range(len(calc.molecules)): + isomer_exit_codes = json.loads( + cast(str, calc.molecules[i].get_tag("XTB_exit_codes")) + ) + + if 0 in isomer_exit_codes.values(): + xtb_status = False + + return xtb_status + + @staticmethod + def assess_g16_calculations(calc: IsomerCollection) -> bool: + """ + Checks the status of a G16 calculations and + returns True if not finished/converged correctly. + + Parameters + --------------------------- + calc + The output of the calculation node + + Returns + ------- + bool + Boolean with status of g16 calculation + """ + + g16_status = True + + for i in range(len(calc.molecules)): + isomer_exit_codes = json.loads( + cast(str, calc.molecules[i].get_tag("g16_exit_codes")) + ) + + if 0 in isomer_exit_codes.values(): + g16_status = False + + return g16_status + + def run(self) -> None: + row = self.inp.receive() + self.get_generics(row) + + list_output = [] + for component in self.get_reaction_components(): + self.logger.info(component.component) + list_output.append(component.to_isomer()) + + final_out = [] + for iso_list in list_output: + for j in iso_list: + final_out.append(IsomerCollection([j])) + + self.out_calc.send(final_out) + + calc_results = self.inp_calc.receive() + completed: list[IsomerCollection] = [] + self.logger.info(len(calc_results)) + n = 0 + while calc_results and n < 10: + calc_to_resub = [] + n += 1 + for f in calc_results: + if ( + self.assess_crest_calculations(f) + or self.assess_xtb_calculations(f) + or self.assess_g16_calculations(f) + ): + calc_to_resub.append(f) + self.logger.info(len(f.molecules[0].conformers)) + self.logger.info(f" {f} is resubmitted") + else: + completed.append(f) + self.logger.info(f"{f} is completed") + if calc_to_resub: + self.out_calc.send(calc_to_resub) + calc_results = self.inp_calc.receive() + self.logger.info(f"{len(calc_results)} calc to resub") + else: + calc_results = [] + self.logger.info("no calc to resub") + + self.out.send(completed) + + +class TestSuiteReactionControl: + def test1_ReactionControl( + self, + temp_working_dir: Any, + test_config: Any, + ) -> None: + rig = TestRig(ReactionControl, config=test_config) + + data = { + "Libname": "EN13003-85", + "Row": "0", + "yield": "0.17733", + "rsmi_processed": "Cc1ccc2c(Br)ccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1.BrC1CCCC1>>Cc1ccc2c(C3CCCC3)ccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1", + "CorrectedReagentsSmiles": "(O=C([O-])[O-].[Na+].[Na+]).CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.C[Si](C)(C)[SiH]([Si](C)(C)C)[Si](C)(C)C.(CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.F[P-](F)(F)(F)(F)F.Fc1cc(F)c(-c2ccc(C(F)(F)F)cn2)c([Ir+]c2cc(F)cc(F)c2-c2cc(C(F)(F)F)ccn2)c1).(COCCOC.Cl[Ni]Cl).COCCO", + } + + input_reac = pd.Series(data) + inputs_calc = [IsomerCollection.from_smiles(smi) for smi in ["OC(C)C", "CN(C)CO"]] + + inputs_calc[0].embed() + inputs_calc[0].molecules[0].set_tag("crest_exit_code", 0) + inputs_calc[0].molecules[0].set_tag("XTB_exit_codes", '{"0" : 0}') + inputs_calc[0].molecules[0].set_tag("g16_exit_codes", '{"0" : 0}') + + inputs_calc[1].embed() + inputs_calc[1].molecules[0].set_tag("crest_exit_code", 0) + inputs_calc[1].molecules[0].set_tag("XTB_exit_codes", '{"0" : 0}') + inputs_calc[1].molecules[0].set_tag("g16_exit_codes", '{"0" : 1}') + + inputs_calc.pop(1) + + res = rig.setup_run(inputs={"inp": [input_reac], "inp_calc": [inputs_calc]}) + corr_out = res["out"].get() + to_calc = res["out_calc"].get() + + assert corr_out is not None + assert to_calc is not None + + assert len(to_calc) == 16 + assert len(corr_out) == 1 + for mol in corr_out: + assert mol.molecules[0].get_tag("crest_exit_code") == 0 + assert json.loads(mol.molecules[0].get_tag("XTB_exit_codes"))["0"] == 0 + assert json.loads(mol.molecules[0].get_tag("g16_exit_codes"))["0"] == 0 + + def test2_ReactionControl( + self, + temp_working_dir: Any, + test_config: Any, + ) -> None: + rig = TestRig(ReactionControl, config=test_config) + + data = { + "Libname": "EN13003-85", + "Row": "0", + "yield": "0.17733", + "rsmi_processed": "Cc1ccc2c(Br)ccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1.BrC1CCCC1>>Cc1ccc2c(C3CCCC3)ccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1", + "CorrectedReagentsSmiles": "(O=C([O-])[O-].[Na+].[Na+]).CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.C[Si](C)(C)[SiH]([Si](C)(C)C)[Si](C)(C)C.(CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)ccn2)c1.F[P-](F)(F)(F)(F)F.Fc1cc(F)c(-c2ccc(C(F)(F)F)cn2)c([Ir+]c2cc(F)cc(F)c2-c2cc(C(F)(F)F)ccn2)c1).(COCCOC.Cl[Ni]Cl).COCCO", + } + + input_reac = pd.Series(data) + inputs_calc = [IsomerCollection.from_smiles(smi) for smi in ["OC(C)C", "CN(C)CO"]] + + inputs_calc[0].embed() + inputs_calc[0].molecules[0].set_tag("crest_exit_code", 0) + inputs_calc[0].molecules[0].set_tag("XTB_exit_codes", '{"0" : 0}') + inputs_calc[0].molecules[0].set_tag("g16_exit_codes", '{"0" : 0}') + + inputs_calc[1].embed() + inputs_calc[1].molecules[0].set_tag("crest_exit_code", 0) + inputs_calc[1].molecules[0].set_tag("XTB_exit_codes", '{"0" : 0}') + inputs_calc[1].molecules[0].set_tag("g16_exit_codes", '{"0" : 1}') + + + res = rig.setup_run(inputs={"inp": [input_reac], "inp_calc": [[inputs_calc[1]]], "inp_calc": [[inputs_calc[0]]]}) + corr_out = res["out"].get() + to_calc = res["out_calc"].get() + + assert corr_out is not None + assert to_calc is not None + + assert len(to_calc) == 16 + assert len(corr_out) == 1 + for mol in corr_out: + assert mol.molecules[0].get_tag("crest_exit_code") == 0 + assert json.loads(mol.molecules[0].get_tag("XTB_exit_codes"))["0"] == 0 + assert json.loads(mol.molecules[0].get_tag("g16_exit_codes"))["0"] == 0 diff --git a/maize/steps/mai/molecule/schrod_converter.py b/maize/steps/mai/molecule/schrod_converter.py new file mode 100644 index 0000000..74a4aa7 --- /dev/null +++ b/maize/steps/mai/molecule/schrod_converter.py @@ -0,0 +1,96 @@ +""""Schrodinger structconvert interface""" + +# pylint: disable=import-outside-toplevel, import-error + +from pathlib import Path +from typing import Annotated, Literal + +import pytest + +from maize.core.interface import Input, Output, Parameter, Suffix +from maize.utilities.testing import TestRig +from maize.utilities.validation import FileValidator +from maize.steps.mai.common.schrodinger import Schrodinger +from maize.utilities.io import Config + + +class SchrodingerConverter(Schrodinger): + """ + Calls Schrodinger's structconvert util to convert between formats. + Mainly useful to hanlde proprietary mae/gz formats. + Expects $SCHRODINGER/utilities/structconvert as executable + """ + + inp: Input[Annotated[Path, Suffix("mae", "sdf", "pdb")]] = Input() + """ input to converter, mae, sd or pdb""" + + out: Output[Annotated[Path, Suffix("mae", "sdf", "pdb")]] = Output() + """ output of converter""" + + output_type: Parameter[Literal[".mae", ".sdf", ".pdb"]] = Parameter(optional=True) + """ + Target output type of converter, should be different to input. + Inferred by default .mae->.sdf, .sdf->.mae, .pdb->.mae + + """ + + required_callables = ["structconvert"] # normally $SCHRODINGER/utilities/structconvert + + def run(self) -> None: + self.logger.info("starting structconvert...") + input_path = self.inp.receive() + input_suffix = input_path.suffix + if self.output_type.is_set: + output_suffix = self.output_type.value + elif input_suffix == ".mae": + output_suffix = ".sdf" + elif input_suffix == ".sdf": + output_suffix = ".mae" + elif input_suffix == ".pdb": + output_suffix = ".mae" + else: + ValueError(f"incompatible input file type: {input_suffix}, must be .sdf or .mae") + + output_path = input_path.with_suffix(output_suffix) + + validators = [FileValidator(output_path)] + self.logger.info(f"generating output {output_path} from {input_path}") + + command = ( + f"{self.runnable['structconvert']} " + + f"{input_path.as_posix()} " + + f"{output_path.as_posix()}" + ) + + self.run_command(command, validators=validators, raise_on_failure=False, verbose=True) + self.out.send(output_path) + + +@pytest.fixture +def pdb_input(shared_datadir: Path) -> Path: + return shared_datadir / "1UYD_apo.pdb" + + +@pytest.fixture +def mae_input(shared_datadir: Path) -> Path: + return shared_datadir / "1UYD_apo.mae" + + +class TestSuiteSchrodingerConverter: + @pytest.mark.needs_node("schrodingerconverter") + def test_SchrodingerConverter( + self, temp_working_dir: Path, test_config: Config, pdb_input: Path, mae_input: Path + ) -> None: + rig = TestRig(SchrodingerConverter, config=test_config) + + res = rig.setup_run(inputs={"inp": [pdb_input]}) + output_file = res["out"].get() + assert output_file is not None + + res = rig.setup_run(inputs={"inp": [pdb_input]}, parameters={"output_type": ".mae"}) + output_file = res["out"].get() + assert output_file is not None + + res = rig.setup_run(inputs={"inp": [mae_input]}, parameters={"output_type": ".pdb"}) + output_file = res["out"].get() + assert output_file is not None diff --git a/maize/steps/mai/molecule/templates/CC_templ/Ni0_sqpl_CC_856.sdf b/maize/steps/mai/molecule/templates/CC_templ/Ni0_sqpl_CC_856.sdf new file mode 100644 index 0000000..ae4e7ae --- /dev/null +++ b/maize/steps/mai/molecule/templates/CC_templ/Ni0_sqpl_CC_856.sdf @@ -0,0 +1,14 @@ +NiI_sqpl_CC_856 + +Created by GaussView 6.1.1 + 5 4 0 0 0 0 0 0 0 0 0 0 + 3.5552 -0.2847 -0.4000 Ni 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0552 -0.2847 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 2.2153 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5552 -2.7847 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0552 -0.2847 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END diff --git a/maize/steps/mai/molecule/templates/CC_templ/Ni0_tetra_CC_856.sdf b/maize/steps/mai/molecule/templates/CC_templ/Ni0_tetra_CC_856.sdf new file mode 100644 index 0000000..d281618 --- /dev/null +++ b/maize/steps/mai/molecule/templates/CC_templ/Ni0_tetra_CC_856.sdf @@ -0,0 +1,14 @@ +NiI_sqpl_CC_856 + +Created by 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\u001b[0;36m\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[38;5;28mprint\u001b[39m(Path(\u001b[38;5;18;43m__file__\u001b[39;49m))\n", + "\u001b[0;31mNameError\u001b[0m: name '__file__' is not defined" + ] + } + ], + "source": [ + "print(Path(__file__))" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.5" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/maize/steps/mai/molecule/templates/CN_templ/int1_NiOct_template.sdf b/maize/steps/mai/molecule/templates/CN_templ/int1_NiOct_template.sdf new file mode 100644 index 0000000..7911f33 --- /dev/null +++ b/maize/steps/mai/molecule/templates/CN_templ/int1_NiOct_template.sdf @@ -0,0 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a/maize/steps/mai/molecule/templates/CN_templ/int2_NiSqPl_template.sdf b/maize/steps/mai/molecule/templates/CN_templ/int2_NiSqPl_template.sdf new file mode 100644 index 0000000..fcf9912 --- /dev/null +++ b/maize/steps/mai/molecule/templates/CN_templ/int2_NiSqPl_template.sdf @@ -0,0 +1,14 @@ +Tove_B1_intII_NiSqPl + +Created by GaussView 6.1.1 + 5 4 0 0 0 0 0 0 0 0 0 0 + 0.4917 0.4964 0.7933 Ni 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7983 0.4964 0.7978 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4917 -1.8536 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8417 0.4964 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4917 2.8464 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END diff --git a/maize/steps/mai/molecule/templates/CN_templ/int2_NiTetra_template.sdf b/maize/steps/mai/molecule/templates/CN_templ/int2_NiTetra_template.sdf new file mode 100644 index 0000000..5408d41 --- /dev/null +++ b/maize/steps/mai/molecule/templates/CN_templ/int2_NiTetra_template.sdf @@ -0,0 +1,14 @@ +Tove_B1_intII_NiTetra + +Created by GaussView 6.1.1 + 5 4 0 0 0 0 0 0 0 0 0 0 + -0.5300 -0.7908 -0.0104 Ni 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2963 -1.8545 1.8672 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3526 -1.5077 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4914 -1.0272 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9163 1.2337 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END diff --git a/maize/steps/mai/molecule/templates/CN_templ/int3_NiOct_template.sdf b/maize/steps/mai/molecule/templates/CN_templ/int3_NiOct_template.sdf new file mode 100644 index 0000000..a4bdcc5 --- /dev/null +++ b/maize/steps/mai/molecule/templates/CN_templ/int3_NiOct_template.sdf @@ -0,0 +1,45 @@ +energy: -102.081089674398 gnorm: 0.000511671513 xtb: 6.5.1 (unknown) + +Created by GaussView 6.1.1 + 20 20 0 0 0 0 0 0 0 0 0 0 + -1.2701 0.9306 -2.6182 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8287 -0.0949 0.0877 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0280 -0.1171 1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0877 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b/maize/steps/mai/molecule/templates/int3_NiSqPl_template.sdf new file mode 100644 index 0000000..f5157bd --- /dev/null +++ b/maize/steps/mai/molecule/templates/int3_NiSqPl_template.sdf @@ -0,0 +1,41 @@ +ToveB1_intIII + +Created by GaussView 6.1.1 + 18 18 0 0 0 0 0 0 0 0 0 0 + 0.6940 -0.0312 1.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4998 -1.0777 1.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6343 1.1910 2.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3557 -1.0447 3.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5413 -1.9269 1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3874 1.2201 3.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0019 2.0173 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3031 0.0308 4.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9918 -1.8710 3.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3459 2.0693 4.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1589 0.0638 5.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4811 1.3416 5.6346 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4587 -0.4699 6.3649 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2872 -0.6514 5.1468 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3730 -0.0723 0.0598 Ni 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3367 0.9053 -1.1086 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0827 -1.0499 1.2283 Br 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6791 -0.1226 -1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 +M END diff --git a/maize/steps/mai/molecule/templates/int3_NiTetra_template.sdf b/maize/steps/mai/molecule/templates/int3_NiTetra_template.sdf new file mode 100644 index 0000000..0d23ede --- /dev/null +++ b/maize/steps/mai/molecule/templates/int3_NiTetra_template.sdf @@ -0,0 +1,41 @@ +ToveB1_intIII + +Created by GaussView 6.1.1 + 18 18 0 0 0 0 0 0 0 0 0 0 + -2.7606 -0.2967 0.5853 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4920 0.1458 1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2978 -0.9007 1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4323 1.3680 2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1537 -0.8677 3.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3393 -1.7499 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1854 1.3971 3.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2039 2.1943 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1011 0.2078 4.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7898 -1.6940 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1439 2.2463 4.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9569 0.2408 5.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2791 1.5186 5.6066 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2567 -0.2929 6.3369 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0852 -0.4744 5.1188 F 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5750 0.1047 0.0319 Ni 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4177 2.1202 -1.0438 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2004 -1.6022 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 16 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 9 2 0 0 0 0 + 5 10 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 +M END diff --git a/maize/steps/mai/molecule/templates/int4_NiOct_template.sdf b/maize/steps/mai/molecule/templates/int4_NiOct_template.sdf new file mode 100644 index 0000000..11ffe84 --- /dev/null +++ b/maize/steps/mai/molecule/templates/int4_NiOct_template.sdf @@ -0,0 +1,45 @@ +ToveB1_intIII + +Created by GaussView 6.1.1 + 20 20 0 0 0 0 0 0 0 0 0 0 + -0.4765 -2.8101 1.0632 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2394 -0.5427 1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1625 -1.0775 2.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4142 0.6796 2.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3821 -0.4658 4.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7385 -1.9237 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6106 1.2200 3.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3142 1.1027 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6545 0.6093 4.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1085 -0.8895 4.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0391 2.0711 3.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8699 1.2226 5.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6042 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-0,0 +1,41 @@ +energy: -78.163054864347 gnorm: 0.000525254398 xtb: 6.5.1 (unknown) #1 + +Created by GaussView 6.1.1 + 18 18 0 0 0 0 0 0 0 0 0 0 + -0.5850 0.0870 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3026 0.0998 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2883 -0.0843 1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6753 -0.0714 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7951 0.2449 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6628 -0.2572 1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7698 -0.0819 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3547 -0.2486 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.2235 -0.0614 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1948 -0.3903 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8388 -0.4301 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4174 -0.4896 1.1091 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.4707 0.5660 -0.7639 F 0 0 0 0 0 0 0 0 0 0 0 0 + -5.2088 -1.5664 -0.7405 F 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0330 1.9421 0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2987 0.1955 -0.0929 Ni 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5981 0.4527 -0.4515 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4544 -1.8255 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 3 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 10 1 0 0 0 0 + 8 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 +M END diff --git a/maize/steps/mai/molecule/templates/int4_NiTetra_template.sdf b/maize/steps/mai/molecule/templates/int4_NiTetra_template.sdf new file mode 100644 index 0000000..e58569a --- /dev/null +++ b/maize/steps/mai/molecule/templates/int4_NiTetra_template.sdf @@ -0,0 +1,41 @@ +ToveB1_intIII + +Created by GaussView 6.1.1 + 18 18 0 0 0 0 0 0 0 0 0 0 + 0.6529 0.2599 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3694 -0.8709 1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3523 1.4779 1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9280 -1.0267 3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2069 -1.6589 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8106 1.3527 2.7963 C 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a/maize/steps/mai/molecule/templates/int5_NiOct_template.sdf b/maize/steps/mai/molecule/templates/int5_NiOct_template.sdf new file mode 100644 index 0000000..edd6bfc --- /dev/null +++ b/maize/steps/mai/molecule/templates/int5_NiOct_template.sdf @@ -0,0 +1,18 @@ +ToveB1_intIII + +Created by GaussView 6.1.1 + 7 6 0 0 0 0 0 0 0 0 0 0 + 0.2554 -1.1360 -0.4513 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0096 -1.8053 -1.7607 Ni 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5553 -0.0469 -3.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4491 -3.5195 -0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4884 -0.4254 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8262 -2.4911 -3.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6473 -3.3310 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 7 1 0 0 0 0 +M END diff --git a/maize/steps/mai/molecule/templates/int5_NiSqPl_template.sdf b/maize/steps/mai/molecule/templates/int5_NiSqPl_template.sdf new file mode 100644 index 0000000..48e6dc9 --- /dev/null +++ b/maize/steps/mai/molecule/templates/int5_NiSqPl_template.sdf @@ -0,0 +1,14 @@ +ToveB1_intIII + +Created by GaussView 6.1.1 + 5 4 0 0 0 0 0 0 0 0 0 0 + 1.5182 -1.3595 -0.3883 Ni 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4351 -1.4734 0.8016 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4453 -2.3265 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5227 -1.2425 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5910 -0.3926 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M END diff --git a/maize/steps/mai/molecule/templates/int5_NiTetra_template.sdf b/maize/steps/mai/molecule/templates/int5_NiTetra_template.sdf new file mode 100644 index 0000000..e4273c0 --- /dev/null +++ b/maize/steps/mai/molecule/templates/int5_NiTetra_template.sdf @@ -0,0 +1,14 @@ +ToveB1_intIII + +Created by GaussView 6.1.1 + 5 4 0 0 0 0 0 0 0 0 0 0 + 0.1717 -0.8024 1.0678 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7315 -1.3470 -0.5180 Ni 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6285 0.1809 -1.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9412 -2.5538 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8868 -2.1083 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 +M END diff --git a/maize/steps/mai/molecule/xtb.py b/maize/steps/mai/molecule/xtb.py new file mode 100644 index 0000000..a7a45dd --- /dev/null +++ b/maize/steps/mai/molecule/xtb.py @@ -0,0 +1,567 @@ +from pathlib import Path +from typing import Any, List, Dict +from subprocess import CompletedProcess +import re +import json +import logging +import pytest +import numpy as np + + +from maize.utilities.testing import TestRig +from maize.steps.mai.molecule.compchem_utils import Loader, atom_string +from maize.core.node import Node +from maize.steps.io import LoadData, Return +from maize.steps.mai.molecule import Smiles2Molecules +from maize.steps.mai.molecule.crest import Crest +from maize.core.workflow import Workflow +from maize.core.interface import Input, Output, Parameter, Flag +from maize.utilities.chem import Isomer, IsomerCollection +from maize.utilities.execution import JobResourceConfig + + +log = logging.getLogger("run") + +SP_ENERGY_REGEX = re.compile(r"\s*TOTAL ENERGY\s+(-?\d+\.\d+)\s*") +SP_GRADIENT_REGEX = re.compile(r"\s*GRADIENT NORM\s+(-?\d+\.\d+)\s*") + +AtomType = dict[str, str | int | list[float]] + +def create_constraints_xtb(iso: Isomer, path: Path) -> str: + """ + Create constraint file for XTB calculations starting from + the isomer object and the constrained tag associated + + """ + constr_indexes = iso.tags["constraints"].replace("[", "").replace("]", "") + constraint_file = "{}/{}_xtb_constraints.inp".format(path, iso.name) + + with open(constraint_file, "w") as f: + f.write("{}\n".format("$fix")) + f.write("{}\n".format(" atoms: " + constr_indexes)) + f.write("{}\n".format("$end")) + + return constraint_file + + +def _xtb_energy_parser_sp(stdout: str) -> float: + """ + Parse energy from xtb output. + + Parameters + ---------- + stdout + string with path of stdout + + Returns + ------- + float + energy value + """ + res = re.search(SP_ENERGY_REGEX, stdout) + if res: + return float(res.group(1)) + return np.nan + + +def _xtb_gradient_parser_sp(stdout: str) -> float: + """ + Parse Gradient from xtb output. + + Parameters + ---------- + stdout + string with path of stdout + + Returns + ------- + float + gradient value + """ + res = re.search(SP_GRADIENT_REGEX, stdout) + if res: + return float(res.group(1)) + return np.nan + + +class Xtb(Node): + """ + Runs XTB semiempirical method on IsomerCollection class. + + Currently, the capabilities are + * Performing geometry optimisation at GFN2-xTB level using approximate normal + coordinate rational function optimizer (ANCopt) + * Calculate partial atomic charges (Mulliken) + * Calculate Wieberg partial bond orders + * Return optimised 3D coordinates with the final energy and optimisation trajectory points + + References + ---------- + API documentation: https://xtb-docs.readthedocs.io/en/latest/contents.html + Key citation reference for the XTB methods and current implementation: + {C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, J. Seibert, + S. Spicher, S. Grimme WIREs Comput. Mol. Sci., 2020, 11, e01493. DOI: 10.1002/wcms.1493} + + """ + + required_callables = ["xtb"] + + inp: Input[list[IsomerCollection]] = Input() + """Molecule input""" + + out: Output[list[IsomerCollection]] = Output() + """Molecule output""" + + opt: Parameter[bool] = Parameter(default=True) + """Enable geometry optimisation""" + + batch: Flag = Flag(default=True) + """Flag to submit to SLURM queueing system""" + + n_jobs: Parameter[int] = Parameter(default=100) + """Number of parallel processes to use""" + + _ENERGY_REGEX = re.compile(r"energy:\s*(-?\d+\.\d+)") + _GRADIENT_REGEX = re.compile(r"gnorm:\s*(-?\d+\.\d+)") + + @staticmethod + def get_atomic_charges(iso_dirname: Path) -> List[Dict[str, float]]: + """ + gets atomic charge of individual atoms in molecule + + Parameters + ---------- + iso_dirname + Path of the directory containing the calculation files + + Returns + ------- + List[Dict[str, float]] + list of dictionaries contaning label of atomic element and + respective atomic charge + """ + charges_file = iso_dirname / "charges" + atom_id = 1 + charges = [] + with open(charges_file, "r") as f: + for line in f.readlines(): + if len(line) != 0: + charges.append({"atom_id": atom_id, "charge": float(line)}) + atom_id += 1 + if not charges: + raise ValueError("Charges not found in molecule") + return charges + + @staticmethod + def get_wieberg_bo(iso_dirname: Path) -> List[Dict[str, float]]: + """ + Gets wieberg bond orders for Bonds in molecule + + Parameters + ---------- + iso_dirname + Path of the directory containing the calculation files + + Returns + ------- + List[Dict[str, float]] + list of dictionaries contaning label of atomic elements and + respective bond order + """ + charges_file = iso_dirname / "wbo" + wbos = [] + with open(charges_file, "r") as f: + for line in f.readlines(): + line_lst = line.split() + if len(line_lst) == 3: + wbos.append( + { + "atom_id1": int(line_lst[0]), + "atom_id2": int(line_lst[1]), + "wbo": float(line_lst[2]), + } + ) + if not wbos: + raise ValueError("WBOs not found in molecule") + return wbos + + @staticmethod + def get_final_energy(iso_dirname: Path) -> tuple[float, float]: + """ + Gets energy and gradient of the molecule + + Parameters + ---------- + iso_dirname + Path of the directory containing the calculation files + + Returns + ------- + tuple[float, float] + energy of the molecule, gradient of the energy + """ + + final_file = iso_dirname / "xtbopt.xyz" + energy = np.nan + gradient = np.nan + with open(final_file, "r") as f: + for line in f.readlines(): + if "energy:" in line: + energy_match = re.search(Xtb._ENERGY_REGEX, line) + gradient_match = re.search(Xtb._GRADIENT_REGEX, line) + if energy_match and gradient_match: + energy = float(energy_match.group(1)) + gradient = float(gradient_match.group(1)) + break + return (energy, gradient) + + + @staticmethod + def get_trajectory( + iso_dirname: Path, filename: str + ) -> list[dict[str, list[dict[str, str | int | list[float]]] | float | float]]: + """ + Gets energy and gradient of the molecule + + Parameters + ---------- + iso_dirname + Path of the directory containing the calculation files + filename + Path of output file with trajectory + + Returns + ------- + List[dict[str, list[dict[str, str|int|list[float]]] | float | float ]] + list of dictionaries contaning results about single conformers and about + individual atoms in the conformer + """ + trajectory_file = iso_dirname / filename + with open(trajectory_file, "r") as f: + read_coords = 0 + conformers: list[dict[str, list[AtomType] | float | float]] = [] + conformer_energy = np.nan + gradient = np.nan + number_atoms = 0 + atoms: list[AtomType] = [] + atom_id = int(1) + for line in f.readlines(): + line_lst = line.split() + if read_coords == 1 and line_lst[0] == "energy:" and line_lst[2] == "gnorm:": + conformer_energy = float(line_lst[1]) + gradient = float(line_lst[3]) + elif read_coords == 1 and line_lst[0] in atom_string: + atoms.append( + { + "element": str(line_lst[0]), + "atom_id": atom_id, + "coords": [float(line_lst[1]), float(line_lst[2]), float(line_lst[3])], + } + ) + atom_id += 1 + elif len(line_lst) == 1: + if number_atoms != 0: + conformers.append( + {"atoms": atoms, "energy": conformer_energy, "gradient": gradient} + ) + number_atoms = int(line_lst[0]) + atom_id = 1 + read_coords = 1 + atoms = [] + conformers.append({"atoms": atoms, "energy": conformer_energy, "gradient": gradient}) + + if not conformers: + raise ValueError("Trajectory not found in molecule") + return conformers + + @staticmethod + def get_xyz_json(iso_dirname: Path) -> list[AtomType]: + """ + Gets atomic information as list of dictionaries + + Parameters + ---------- + iso_dirname + Path of the directory containing the calculation files + + + Returns + ------- + list[dict[str, str | int | list[float]]] + list of dictionaries contaning results about individual atoms in the conformer + """ + + trajectory_file = iso_dirname / "input.sdf" + sdf_loader = Loader(str(trajectory_file)) + molecule = sdf_loader.molecule() + atoms: list[AtomType] = [] + for atom in molecule.atoms: + atoms.append({"element": atom.label, "atom_id": atom.number, "coords": atom.position}) + return atoms + + def _parse_xtb_outputs( + self, + mols: list[IsomerCollection], + mol_outputs: list[list[list[Path]]], + results: list[CompletedProcess[bytes]], + ) -> None: + """ + Parse xtb outputs + + Parameters + ---------- + mols + List of IsomerCollection objects corresponding to the molecules in + the calculation + mol_outputs + list containing list of paths for individual calculation output files + results + Results of the jobs + """ + + iso_dict = {} + for mol in mols: + for iso in mol.molecules: + iso_dict[iso.get_tag("xtb_iso_idx")] = iso + + count = 0 + for i, mol_folder in enumerate(mol_outputs): + for j, iso_dirname in enumerate(mol_folder): + isomer = iso_dict[f"{i}_{j}"] + isomer_final_geometries = {} + isomer_trajectories = {} + isomer_charges = {} + isomer_wbos = {} + isomer_gradients = {} + isomer_energies = {} + isomer_xtb_exit_codes = {} + + + for k, conf_name in enumerate(iso_dirname): + conformer = isomer.conformers[k] + conf_output = conf_name / "xtbopt.xyz" + conf_stdout = results[count].stdout.decode() + + with open(conf_name / 'xtb_out.txt', 'w') as out: + out.write(conf_stdout) + + + if not conf_output.exists() and self.opt.value: + self.logger.warning("XTB failed for '%s'", conformer) + continue + + ### check calculation status + exit_code = 1 + pattern = "convergence criteria satisfied after" + for line in conf_stdout.split("\n"): + if pattern in line: + exit_code = 0 + else: + continue + + isomer_xtb_exit_codes[k] = exit_code + + try: + isomer_charges[k] = Xtb.get_atomic_charges(conf_name) + isomer_wbos[k] = Xtb.get_wieberg_bo(conf_name) + except ValueError: + log.info(f"charges and wbo not available for conformer {k} {conf_name}") + + if self.opt.value: + try: + isomer_trajectories[k] = Xtb.get_trajectory(conf_name, "xtbopt.log") + isomer_final_geometries[k] = Xtb.get_trajectory(conf_name, "xtbopt.xyz") + isomer_energies[k] = Xtb.get_final_energy(conf_name)[0] + isomer_gradients[k] = Xtb.get_final_energy(conf_name)[1] + except ValueError: + log.info( + f"trajectories, energies and gradient not " + f"available for conformer {k} {conf_name}" + ) + else: + xtb_energy = _xtb_energy_parser_sp(conf_stdout) + xtb_gradient = _xtb_gradient_parser_sp(conf_stdout) + sp_atoms = Xtb.get_xyz_json(conf_name) + xtb_trajectory = json.dumps( + [{"atoms": sp_atoms, "energy": xtb_energy, "gradient": xtb_gradient}] + ) + count += 1 + + isomer.set_tag("XTB_exit_codes", json.dumps(isomer_xtb_exit_codes)) + isomer.set_tag("final_geometries", json.dumps(isomer_final_geometries)) + isomer.set_tag("xtb_charges", json.dumps(isomer_charges)) + isomer.set_tag("xtb_wbos", json.dumps(isomer_wbos)) + isomer.set_tag("xtb_trajectory", json.dumps(isomer_trajectories)) + isomer.set_tag("xtb_energy", json.dumps(isomer_energies)) + isomer.set_tag("xtb_gradient", json.dumps(isomer_gradients)) + + def run(self) -> None: + mols = self.inp.receive() + + commands: list[str] = [] + confs_paths: list[Path] = [] + mol_outputs: list[list[list[Path]]] = [] + for i, mol in enumerate(mols): + mol_path = Path(f"mol-{i}") + mol_path.mkdir() + isomer_outputs: list[list[Path]] = [] + self.logger.info("XTB optimisation for molecule %s: '%s'", i, mol) + for j, isomer in enumerate(mol.molecules): + self.logger.info(" XTB optimisation for isomer %s: '%s'", j, isomer) + isomer.set_tag("xtb_iso_idx", f"{i}_{j}") + iso_path = mol_path / f"isomer-{j}" + iso_path.mkdir() + conformer_outputs: list[Path] = [] + conformer_tag_dict = {} + for k, conformer in enumerate(isomer.conformers): + self.logger.info(" XTB optimisation for conformer %s: '%s'", k, conformer) + conformer_tag_dict[k] = f"{i}_{j}_{k}" + conf_path = iso_path / f"conformer-{k}" + conf_path.mkdir() + confs_paths.append(conf_path) + input_flname = "input.xyz" + output_dirname = conf_path + if isomer.has_tag("constraints"): + constraints = "--input " + create_constraints_xtb(isomer, conf_path) + self.logger.info(f"found constraint {constraints} for isomer {j}") + else: + constraints = "" + self.logger.info(f"no constraint for isomer {j}") + + try: + conformer.to_xyz(path=conf_path / input_flname, tag_name=f"{i}_{j}_{k}") + except ValueError as err: + self.logger.warning( + "Skipping '%s' due to XYZ conversion error:\n %s", conformer, err + ) + + if isomer.has_tag("constraints"): + keywords = f" {constraints} " + else: + keywords = "" + if self.opt.value: + keywords += " --opt" + command = f"{self.runnable['xtb']} {input_flname} {keywords}" + commands.append(command) + conformer_outputs.append(output_dirname) + isomer_outputs.append(conformer_outputs) + print(isomer.tags) + mol_outputs.append(isomer_outputs) + + # Run all commands at once + results = self.run_multi( + commands, + working_dirs=confs_paths, + verbose=True, + raise_on_failure=True, + batch_options=JobResourceConfig( + cores_per_process=1, + custom_attributes={"mem": "16G"}, + exclusive_use=False, + walltime="02:00:00", + ), + n_jobs=self.n_jobs.value, + ) + + # Convert each pose to SDF, update isomer conformation + self._parse_xtb_outputs(mols, mol_outputs, results) + self.out.send(mols) + + +@pytest.fixture +def testing() -> list[str]: + return ["CNC(=O)", "CCO"] + + +class TestSuiteXtb: + @pytest.mark.needs_node("xtb") + def test_Xtb( + self, + temp_working_dir: Any, + test_config: Any, + ) -> None: + rig = TestRig(Xtb, config=test_config) + inputs = [IsomerCollection.from_smiles(smi) for smi in ["C", "N"]] + for inp in inputs: + inp.embed() + + res = rig.setup_run(inputs={"inp": [inputs]}) + mols = res["out"].get() + + assert mols is not None + assert len(mols) == 2 + for mol in mols: + assert np.isfinite(mol.molecules[0].tags["xtb_energy"]) + assert np.isfinite(mol.molecules[0].tags["xtb_gradient"]) + assert len(json.loads(mol.molecules[0].tags["xtb_trajectory"])) > 1 + assert len(json.loads(mols[0].molecules[0].tags["xtb_charges"])) == 5 + assert len(json.loads(mols[0].molecules[0].tags["xtb_wbos"])) == 4 + assert len(json.loads(mols[1].molecules[0].tags["xtb_charges"])) == 4 + assert len(json.loads(mols[1].molecules[0].tags["xtb_wbos"])) == 3 + + @pytest.mark.needs_node("xtb") + @pytest.mark.needs_node("crest") + def test_Crest_Xtb( + self, + testing: Any, + test_config: Any, + ) -> None: + flow = Workflow(name="test_xtb", level="INFO", cleanup_temp=False) + flow.config = test_config + + load = flow.add(LoadData[list[str]]) + embe = flow.add(Smiles2Molecules) + crest_nod = flow.add(Crest) + opt = flow.add(Xtb) + ret = flow.add(Return[list[IsomerCollection]]) + + flow.connect_all( + (load.out, embe.inp), + (embe.out, crest_nod.inp), + (crest_nod.out, opt.inp), + (opt.out, ret.inp), + ) + + load.data.set(testing) + embe.n_variants.set(1) + + flow.check() + flow.execute() + + mols = ret.get() + + assert mols is not None + assert len(mols) == 2 + for mol in mols: + assert np.isfinite(mol.molecules[0].tags["xtb_energy"]) + assert np.isfinite(mol.molecules[0].tags["xtb_gradient"]) + assert len(json.loads(mol.molecules[0].tags["xtb_trajectory"])) > 1 + assert len(json.loads(mols[0].molecules[0].tags["xtb_charges"])) == 5 + assert len(json.loads(mols[0].molecules[0].tags["xtb_wbos"])) == 4 + assert len(json.loads(mols[1].molecules[0].tags["xtb_charges"])) == 4 + assert len(json.loads(mols[1].molecules[0].tags["xtb_wbos"])) == 3 + + @pytest.mark.needs_node("xtb") + def test_Xtb_SP( + self, + temp_working_dir: Any, + test_config: Any, + ) -> None: + rig = TestRig(Xtb, config=test_config) + inputs = [IsomerCollection.from_smiles(smi) for smi in ["C", "N"]] + for inp in inputs: + inp.embed() + + res = rig.setup_run(inputs={"inp": [inputs]}, parameters={"opt": False}) + mols = res["out"].get() + + assert mols is not None + assert len(mols) == 2 + for mol in mols: + assert len(mol.molecules[0].tags["xtb_energy"]) > 1 + assert len(mol.molecules[0].tags["xtb_gradient"]) > 1 + assert len(json.loads(mol.molecules[0].tags["xtb_trajectory"])) == 1 + assert len(json.loads(mols[0].molecules[0].tags["xtb_charges"])) == 5 + assert len(json.loads(mols[0].molecules[0].tags["xtb_wbos"])) == 4 + assert len(json.loads(mols[1].molecules[0].tags["xtb_charges"])) == 4 + assert len(json.loads(mols[1].molecules[0].tags["xtb_wbos"])) == 3 diff --git a/maize/steps/mai/protein/__init__.py b/maize/steps/mai/protein/__init__.py new file mode 100644 index 0000000..462d79a --- /dev/null +++ b/maize/steps/mai/protein/__init__.py @@ -0,0 +1,21 @@ +""" +Protein +^^^^^^^ + +Steps involving handling of proteins. + +""" + +from .prepwizard import Prepwizard +from .schrod_protein_splitting import ( + SchrodingerSplitter, + ProteinChainSplitter, + LigandProteinSplitter, +) + +__all__ = [ + "Prepwizard", + "SchrodingerSplitter", + "ProteinChainSplitter", + "LigandProteinSplitter", +] diff --git a/maize/steps/mai/protein/prepwizard.py b/maize/steps/mai/protein/prepwizard.py new file mode 100644 index 0000000..7c52297 --- /dev/null +++ b/maize/steps/mai/protein/prepwizard.py @@ -0,0 +1,68 @@ +""""Schrodinger Prepwizard protein preparation interface""" + +# pylint: disable=import-outside-toplevel, import-error + +from pathlib import Path +from typing import Annotated + +import pytest + +from maize.core.interface import Input, Output, Parameter, Suffix +from maize.utilities.testing import TestRig +from maize.utilities.validation import SuccessValidator, FileValidator +from maize.steps.mai.common.schrodinger import Schrodinger, has_license +from maize.utilities.io import Config + + +class Prepwizard(Schrodinger): + """ + Calls Schrodinger's prepwizard util to prepare HOLO structures for docking. + `_ for details. + """ + + required_callables = ["prepwizard"] + + inp: Input[Annotated[Path, Suffix("pdb")]] = Input() + """Protein to prepare, must be holo PBD""" + + out: Output[Annotated[Path, Suffix("mae")]] = Output() + """Path to prepared protein file""" + + fill_loops: Parameter[bool] = Parameter(default=False) + """ use prime to fill missing loops """ + + fill_side_chains: Parameter[bool] = Parameter(default=False) + """ use prime to fill missing side chains """ + + def run(self) -> None: + self.logger.info("starting prepwizard...") + input_file = self.inp.receive() + + output = Path(f"{input_file.stem}_prepared.mae") + + command_extra = " -WAIT " + + if self.fill_loops.value: + command_extra += "-fillloops " + if self.fill_side_chains.value: + command_extra += "-fillsidechains " + command = ( + f"{self.runnable['prepwizard']}" + + command_extra + + f"{input_file.as_posix()} {output.as_posix()}" + ) + self.run_command(command, validators=[SuccessValidator("JobId:"), FileValidator(output)]) + self.out.send(output) + + +@pytest.mark.skipif(not has_license(), reason="No Schrodinger license found") +class TestSuitePrepwizard: + @pytest.mark.needs_node("prepwizard") + def test_prepwizard( + self, temp_working_dir: Path, test_config: Config, input_protein: Path + ) -> None: + rig = TestRig(Prepwizard, config=test_config) + res = rig.setup_run(inputs={"inp": [input_protein]}) + proc_path = res["out"].get() + assert proc_path is not None + assert proc_path.exists() diff --git a/maize/steps/mai/protein/schrod_protein_splitting.py b/maize/steps/mai/protein/schrod_protein_splitting.py new file mode 100644 index 0000000..700f16c --- /dev/null +++ b/maize/steps/mai/protein/schrod_protein_splitting.py @@ -0,0 +1,128 @@ +""""Schrodinger split_structure script interface""" + +# pylint: disable=import-outside-toplevel, import-error + +from abc import abstractmethod +from pathlib import Path +from typing import Annotated, List + +from maize.core.interface import Input, Output, Parameter, Suffix +from maize.utilities.validation import SuccessValidator, FileValidator +from maize.steps.mai.common.schrodinger import Schrodinger + + +class SchrodingerSplitter(Schrodinger, register=False): + """ + Calls Schrodinger's split_structure util to split an input file. + Base class for more conveniently packaged nodes + """ + + required_callables = ["split_structure"] # normally $SCHRODINGER/run split_structure.py + + inp: Input[Annotated[Path, Suffix("mae")]] = Input() + """Protein to split, must be mae""" + + ligand_asl: Parameter[str] = Parameter(default="'res.ptype \"INH \"'") + """ schrodinger ASL to select ligand, note the escaped quotes """ + + split_waters: Parameter[bool] = Parameter(default=True) + """ Remove waters from in receptor? setting to TRUE will remove waters""" + + mode: str + """ type of split, must be set by derived classes""" + + def _process_extra_args(self) -> str: + return "" + + @abstractmethod + def _generate_generic_output_path(self, input_path: Path) -> Path: + raise NotImplementedError("To be implemented") + + @abstractmethod + def _generate_target_output_paths(self, output_path: Path) -> List[Path]: + raise NotImplementedError("To be implemented") + + @abstractmethod + def handle_outputs(self, target_output_paths: List[Path]) -> None: + raise NotImplementedError("To be implemented") + + def run(self) -> None: + self.logger.info("starting splitter...") + input_path = self.inp.receive() + output_path = self._generate_generic_output_path(input_path) + target_output_paths = self._generate_target_output_paths(output_path) + validators = [SuccessValidator("Output split into files")] + [ + FileValidator(t) for t in target_output_paths + ] + self.logger.info( + f"generating output {output_path}, fishing for" + + " & ".join([t.as_posix() for t in target_output_paths]) + + f"with lig asl {self.ligand_asl.value}" + ) + + extra_commands = self._process_extra_args() + extra_commands += "" if not self.split_waters.value else "-groupwaters " + + command = ( + f"{self.runnable['split_structure']} -m {self.mode} -many_files " + + extra_commands + + f"-ligand_asl {self.ligand_asl.value} " + + f"{input_path.as_posix()} {output_path.as_posix()}" + ) + + self.run_command(command, validators=validators, raise_on_failure=False, verbose=True) + self.handle_outputs(target_output_paths) + + +class ProteinChainSplitter(SchrodingerSplitter): + """ + Calls Schrodinger's split_structure util to extract a specific chain from a protein. + """ + + out: Output[Annotated[Path, Suffix("mae")]] = Output() + """Path to generated protein file""" + + chain_to_keep: Parameter[str] = Parameter(default="A") + """ chain to keep """ + + mode = "chain" + + def _process_extra_args(self) -> str: + return "-merge_ligands_with_chain " + + def _generate_generic_output_path(self, input_path: Path) -> Path: + return input_path.with_stem(input_path.stem + "_chain_split") + + def _generate_target_output_paths(self, output_path: Path) -> List[Path]: + return [output_path.with_stem(output_path.stem + "_chain" + self.chain_to_keep.value)] + + def handle_outputs(self, target_output_paths: List[Path]) -> None: + self.out.send(target_output_paths[0]) + + +class LigandProteinSplitter(SchrodingerSplitter): + """ + Calls Schrodinger's split_structure util to split a ligand from protein. + """ + + required_callables = ["split_structure"] + + out_lig: Output[Annotated[Path, Suffix("mae")]] = Output() + """Path to ligand file""" + + out_prot: Output[Annotated[Path, Suffix("mae")]] = Output() + """Path to protein file""" + + mode = "ligand" + + def _generate_generic_output_path(self, input_path: Path) -> Path: + return input_path.with_stem(input_path.stem + "_pl_split") + + def _generate_target_output_paths(self, output_path: Path) -> List[Path]: + prot_output_path = output_path.with_stem(output_path.stem + "_receptor1") + lig_output_path = output_path.with_stem(output_path.stem + "_ligand1") + return [prot_output_path, lig_output_path] + + def handle_outputs(self, target_output_paths: List[Path]) -> None: + self.out_prot.send(target_output_paths[0]) + self.out_lig.send(target_output_paths[1]) diff --git a/maize/utilities/chem/__init__.py b/maize/utilities/chem/__init__.py new file mode 100644 index 0000000..457bb24 --- /dev/null +++ b/maize/utilities/chem/__init__.py @@ -0,0 +1,41 @@ +""" +Chemistry +^^^^^^^^^ + +Chemistry utilities, specifically wrappers for RDKit objects and IO functionality. + +""" + +from .chem import ( + convert, + smarts_index, + save_smiles, + save_sdf_library, + load_sdf_library, + merge_libraries, + mcs, + rmsd, + lib2dict, + dict2lib, + nested_merge, + Isomer, + IsomerCollection, + Conformer, +) + +__all__ = [ + "convert", + "smarts_index", + "save_smiles", + "save_sdf_library", + "load_sdf_library", + "merge_libraries", + "mcs", + "rmsd", + "lib2dict", + "dict2lib", + "nested_merge", + "Isomer", + "IsomerCollection", + "Conformer", +] diff --git a/maize/utilities/chem/chem.py b/maize/utilities/chem/chem.py new file mode 100644 index 0000000..afdcdb7 --- /dev/null +++ b/maize/utilities/chem/chem.py @@ -0,0 +1,1789 @@ +"""Utility functions and types for chemistry.""" + +from collections import defaultdict +from contextlib import redirect_stderr +from copy import deepcopy +from functools import cached_property, reduce +import io +import logging +import os +from pathlib import Path +import signal +from types import FrameType +from typing import ( + Any, + Callable, + Concatenate, + Generator, + List, + Literal, + NoReturn, + Sequence, + TypeVar, + ParamSpec, + cast, +) +from typing_extensions import Self + +import numpy as np +from numpy.typing import NDArray +from rdkit import Chem, rdBase +from rdkit.Chem import AllChem, rdFMCS, rdchem, rdGeometry +from rdkit.Chem.EnumerateStereoisomers import EnumerateStereoisomers, StereoEnumerationOptions + + +from maize.utilities.execution import CommandRunner +from maize.utilities.validation import FailValidator + +rdBase.WrapLogs() + +log = logging.getLogger(f"run-{os.getpid()}") + +# This is vital to have all properties transferred properly between processes +# See also: https://github.com/rdkit/rdkit/issues/1320 +Chem.SetDefaultPickleProperties(Chem.PropertyPickleOptions.AllProps) + +# Allows partial sanitization of charged molecules with non-standard valences +_SANITIZE_FLAGS = ( + Chem.SanitizeFlags.SANITIZE_FINDRADICALS + | Chem.SanitizeFlags.SANITIZE_KEKULIZE + | Chem.SanitizeFlags.SANITIZE_SETAROMATICITY + | Chem.SanitizeFlags.SANITIZE_SETCONJUGATION + | Chem.SanitizeFlags.SANITIZE_SETHYBRIDIZATION + | Chem.SanitizeFlags.SANITIZE_SYMMRINGS +) +SCHRODINGER_VARIANT_TAG = "s_lp_Variant" + + +class ChemistryException(Exception): + """Exception raised for issues with executing RDKit or Openbabel""" + + +_P = ParamSpec("_P") +_T = TypeVar("_T") + + +def result_check( + func: Callable[_P, _T], none_check: bool = True, false_check: bool = False +) -> Callable[_P, _T]: + """ + Calls an RDKit or Openbabel function and raises an exception if + something goes wrong, instead of just returning ``None``. + + Parameters + ---------- + func + The function to wrap + none_check + Whether to check for a ``None`` return value + false_check + Whether to check for a ``False`` return value + + Returns + ------- + Callable[_P, _T] + The wrapped function + + """ + + # RDKit does not throw exceptions, but just returns `None` + # if something went wrong. It also writes the cause to its + # internal logger, so we need to redirect this output to + # stderr (with the call to `WrapLogs()` above) and then + # capture it to get useful information. The same goes for + # Openbabel, except that it returns ``False`` on failure. + def wrapped(*args: _P.args, **kwargs: _P.kwargs) -> _T: + logger = io.StringIO() + with redirect_stderr(logger): + type_exception = False + try: + res = func(*args, **kwargs) + except TypeError: + type_exception = True + + out = logger.getvalue() + if ( + (none_check and res is None) + or (false_check and not res) + or any(val in out for val in ("error", "Failed")) + or type_exception + ): + raise ChemistryException(f"{func.__name__} raised the following error: {out}") + return res + + return wrapped + + +def _timeout(timeout: int) -> Callable[[Callable[_P, _T]], Callable[_P, _T]]: + """ + Allows a wrapped function to timeout by raising a `TimeoutError`. + + Parameters + ---------- + timeout + Timeout in seconds, has to be an integer value + + Returns + ------- + Callable[[Callable[_P, _T]], Callable[_P, _T]] + Wrapped function + + Raises + ------ + TimeoutError + If the wrapped function times out + + """ + + def _handler(signum: int, frame: FrameType | None) -> NoReturn: + raise TimeoutError("Function timed out") + + def wrapper(func: Callable[_P, _T]) -> Callable[_P, _T]: + def inner(*args: _P.args, **kwargs: _P.kwargs) -> _T: + signal.signal(signal.SIGALRM, handler=_handler) + signal.alarm(timeout) + try: + return func(*args, **kwargs) + finally: + signal.alarm(0) + + return inner + + return wrapper + + +def smarts_index(smarts: str, index: int) -> str: + """ + Find the element of the n-th smarts token + + Parameters + ---------- + smarts + SMARTS string + index + Index of the n-th element + + Returns + ------- + str + nth SMARTS element + + """ + return cast(str, Chem.MolFromSmarts(smarts).GetAtomWithIdx(index).GetSymbol()) + + +def convert(files: list[Path] | Path, output: Path, extra: list[str] | None = None) -> None: + """ + Convert one or more molecule files into another using openbabel. + Will detect the input and output formats from the suffixes. + + Parameters + ---------- + file + Input file(s) to convert, if multiple are given will + attempt to aggregate output into a single file + output + Output file path + extra + Additional arguments to pass to ``obabel`` + + """ + if isinstance(files, Path): + files = [files] + + inp_format = files[0].suffix.strip(".") + out_format = output.suffix.strip(".") + for file in files: + if not file.exists(): + raise FileNotFoundError(f"File at '{file.as_posix()}' not found") + + all_files = " ".join(file.as_posix() for file in files) + command = f"obabel {all_files} -i{inp_format} -o{out_format} -O {output.as_posix()}" + extra = extra or [] + for arg in extra: + command += " " + arg + + cmd = CommandRunner(validators=[FailValidator("error")]) + cmd.run_validate(command, verbose=True) + + +def save_sdf_library( + file: Path, + mols: list["IsomerCollection"], + conformers: bool = False, + split_strategy: Literal["schrodinger", "inchi"] = "inchi", +) -> None: + """ + Saves a list of IsomerCollection instances to an SDF file. + Will only write one Isomer and one conformer for each molecule. + + Parameters + ---------- + file + Path to the output SDF file + smiles + List of `IsomerCollection` to write + conformers + Whether to write all conformers + split_strategy + How to determine which isomer belongs to which molecule, from special tags or + the name. ``schrodinger`` expects a name like ``1:0`` (molecule:isomer), ``inchi`` + expects an InChI key as a name, which can be split into molecule and isomer. + + """ + with Chem.SDWriter(file.as_posix()) as writer: + for i, mol in enumerate(mols): + for j, iso in enumerate(mol.molecules): + if split_strategy == "schrodinger": + iso.name = f"{i}:{j}" + elif split_strategy == "inchi": + iso.name = iso.inchi + + if conformers: + for i in range(iso.n_conformers): + writer.write(iso._molecule, confId=i) + else: + writer.write(iso._molecule) + + +def load_sdf_library( + file: Path, split_strategy: Literal["schrodinger", "inchi", "schrodinger-tag", "none"] = "inchi" +) -> list["IsomerCollection"]: + """ + Loads an SDF library containing multiple molecules with potentially + multiple isomers each, and creates an `IsomerCollection` for all of them. + + Parameters + ---------- + file + Path to the SDF file + split_strategy + How to determine which isomer belongs to which molecule, from special tags or + the name. ``schrodinger`` expects a name like ``1:0`` (molecule:isomer), + ``schrodinger-tag`` expects a tag named ``s_lp_Variant``, ``inchi`` expects an + InChI key as a name, which can be split into molecule and isomer, and ``'none'`` + provides a separate `IsomerCollection` for each entry. + + Returns + ------- + list[IsomerCollection] + Created molecules + + """ + mols: dict[int | str, dict[int | str, list[Chem.rdchem.Mol]]] = defaultdict( + lambda: defaultdict(list) + ) + with Chem.SDMolSupplier(file.as_posix(), removeHs=False) as supp: + for i, mol in enumerate(supp): + if mol is None: + continue + iso = Isomer(mol) + + mol_idx: int | str + # Split based on special name: molecule:isomer + if split_strategy == "schrodinger": + if iso.name is None or len(parts := iso.name.split(":")) < 2: + raise ChemistryException( + f"Parsed molecule {iso} does not have a suitable name," + "expected format molecule-index:isomer-index" + ) + mol_idx, iso_idx = (int(part) for part in parts) + mols[mol_idx][iso_idx].append(mol) + + # Split based on special tag created by Schrodinger + elif split_strategy == "schrodinger-tag": + if not iso.has_tag(SCHRODINGER_VARIANT_TAG): + raise ChemistryException( + f"Parsed molecule does not have the expected '{SCHRODINGER_VARIANT_TAG}'" + ) + + # The tag will be something like 'file.smi:1-1' or '1:0-1', + # with the '-' separating tautomer from the molecule id + tag = iso.get_tag(SCHRODINGER_VARIANT_TAG) + assert isinstance(tag, str) + if "-" in tag and tag.count("-") == 1: + mol_idx, iso_nr = tag.split("-") + iso_idx = int(iso_nr) + else: + raise ChemistryException( + "Parsed molecule does not have the expected molecule-tautomer" + f"syntax in '{SCHRODINGER_VARIANT_TAG}': {tag}" + ) + + mols[mol_idx][iso_idx].append(mol) + + # Split based on InChI key: moleculeinchi-isomerinchi (e.g. ABCDEF-GHIJKL-M) + elif split_strategy == "inchi": + if iso.name is None or len(inchi_parts := iso.name.split("-")) != 3: + raise ChemistryException( + f"Name of parsed molecule ('{iso.name}') is not a valid InChI key" + ) + mol_part, *iso_part = inchi_parts + mols[mol_part]["-".join(iso_part)].append(mol) + + # No split, each entry is a separate molecule + elif split_strategy == "none": + mols[i][0].append(mol) + + return [ + IsomerCollection([Isomer.from_rdmols(isos) for isos in mol.values()]) + for mol in mols.values() + ] + + +def _nested_merge( + a: dict[Any, Any], b: dict[Any, Any], consolidator: Callable[[Any, Any], Any] +) -> Generator[tuple[Any, dict[Any, Any]], None, None]: + """Performs a merge of two nested dictionaries""" + for key in set(a.keys()).union(b.keys()): + if key in a and key in b: + if isinstance(a[key], dict) and isinstance(b[key], dict): + yield (key, dict(_nested_merge(a[key], b[key], consolidator=consolidator))) + else: + yield (key, consolidator(a[key], b[key])) + elif key in a: + yield (key, a[key]) + else: + yield (key, b[key]) + + +def nested_merge( + *dics: dict[Any, Any], consolidator: Callable[[Any, Any], Any] = lambda _, x: x +) -> dict[Any, Any]: + """Performs a merge of any number of nested dictionaries""" + + def merger(a: Any, b: Any) -> Any: + return dict(_nested_merge(a, b, consolidator=consolidator)) + + return dict(reduce(merger, dics)) + + +def lib2dict( + lib: list["IsomerCollection"], tag: str | None = None +) -> dict[str, dict[str, "Isomer"]]: + """Provides a nested dictionary from a library using InChI keys""" + dic: dict[str, dict[str, "Isomer"]] = defaultdict(dict) + for mol in lib: + for iso in mol.molecules: + mol_id, iso_id, state = iso.inchi.split("-") + if tag is not None: + mol_id = cast(str, iso.get_tag(tag)) + dic[mol_id][f"{iso_id}-{state}"] = iso + return dic + + +def dict2lib(dic: dict[str, dict[str, "Isomer"]]) -> list["IsomerCollection"]: + """Provides a list of `IsomerCollection` from a nested dictionary""" + return [IsomerCollection(list(isodict.values())) for isodict in dic.values()] + + +def merge_libraries( + base: list["IsomerCollection"], other: list["IsomerCollection"], tag: str | None = None +) -> list["IsomerCollection"]: + base_dic, other_dic = lib2dict(base, tag=tag), lib2dict(other, tag=tag) + for key, iso_dic in base_dic.items(): + if key in other_dic: + log.debug("Updating %s", key) + iso_dic.update(other_dic[key]) + return dict2lib(base_dic) + + +def save_smiles(file: Path, smiles: list[str]) -> None: + """ + Saves a list of SMILES to a ``.smi`` file. + + Parameters + ---------- + file + Path to the output file + smiles + List of SMILES codes to write + + """ + if file.suffix != ".smi": + raise ValueError("File needs to have the .smi suffix") + + with open(file, "w", encoding="utf8") as out: + out.writelines("\n".join(smiles)) + + +def mcs(*mols: "Isomer", timeout: int | None = None) -> "Isomer": + """ + Finds the maximum common substructure (MCS) between multiple molecules. + + Parameters + ---------- + mols + Reference `Isomer` molecules + timeout + Timeout for calculation + + Returns + ------- + Isomer + Isomer instance using the MCS + + """ + mcs = rdFMCS.FindMCS([mol._molecule for mol in mols], timeout=timeout) + return Isomer(result_check(Chem.MolFromSmarts)(mcs.smartsString)) + + +def rmsd(mol: "Isomer", ref: "Isomer", timeout: int | None = None) -> NDArray[np.float32] | None: + """ + Calculate the unaligned root-mean-square deviation between + all conformers of an isomer and a reference molecule. + + Parameters + ---------- + mol + Molecule in the form of an `Isomer` + ref + Reference molecule + timeout + Timeout for MCS calculation + + Returns + ------- + NDArray[np.float32] | None + RMSDs for all conformers + + """ + if ( + len(mapping := np.array(mol.atommap(ref, timeout=timeout))) == 0 + or mol.n_conformers == 0 + or ref.n_conformers == 0 + ): + return None + inds_ref, inds_mol = mapping.T + diff = mol.coordinates[:, inds_mol] - ref.coordinates[:, inds_ref] + return cast(NDArray[np.float32], np.sqrt((diff**2).sum(axis=-1).mean(axis=1))) + + +_TAG_METHODS = { + bool: "SetBoolProp", + int: "SetIntProp", + float: "SetDoubleProp", +} + + +ValidRDKitTagType = ( + bool | int | float | str | list[int] | list[float | int] | NDArray[np.float_ | np.int_] +) + + +def _prop_setter( + obj: Chem.rdchem.Conformer | Chem.rdchem.Mol | Chem.rdchem.Atom, + tag: str, + value: ValidRDKitTagType, +) -> None: + """Sets RDKit properties using the appropriate setter.""" + + # Arrays require a conversion to a string; numpy arrays and + # lists serialize differently (with and without commas as + # delimiters), so we convert to list by default + if isinstance(value, (list, np.ndarray)): + value = str(list(value)) + + # Numpy floats and ints need special treatment + elif isinstance(value, (float, np.float_)): + value = float(value) + + elif isinstance(value, (int, np.int_)): + value = int(value) + + # Should just be a string + if not isinstance(value, (bool, int, float, str)): + value = str(value) + + # `SetProp` is the default for all strings + getattr(obj, _TAG_METHODS.get(type(value), "SetProp"))(tag, value) + + +def _prop_converter(raw: ValidRDKitTagType) -> ValidRDKitTagType: + """Convert raw RDKit tags to an appropriate python type""" + if isinstance(raw, (bool, int, float)): + return raw + + # This should never happen + if not isinstance(raw, str): + raise TypeError(f"Got invalid type '{type(raw)}' for value '{raw}' from rdkit tag") + + # We have an array and attempt to deserialize to an ndarray of floats + if raw.startswith("[") and raw.endswith("]"): + return np.fromstring(raw[1:-1], sep=",") + return raw + + +class Conformer: + """ + Thin shim layer for rdkit conformers. Each conformer will have an `Isomer` as its parent. + + Parameters + ---------- + rd_conf + RDKit conformer object + parent + `Isomer` parent instance + _rd_parent + The actual rdkit molecule parent of the conformer + + """ + + def __init__( + self, + rd_conf: Chem.rdchem.Conformer, + parent: "Isomer", + _rd_parent: Chem.rdchem.Mol | None = None, + ) -> None: + self._conf = rdchem.Conformer(rd_conf) + self.parent = parent + + # We need this to ensure the parent rdkit molecule instance does not go out of scope, + # as this means we would lose access to our conformer (conformers cannot exist alone + # and always need a parent molecule instance to exist). See this related issue for a + # (now fixed) example: https://github.com/rdkit/rdkit/issues/3492 + self._rd_parent = parent._molecule if _rd_parent is None else _rd_parent + + coords = [] + for i in range(self._conf.GetNumAtoms()): + pos = self._conf.GetAtomPosition(i) + coords.append([pos.x, pos.y, pos.z]) + self._coordinates = np.array(coords) + + def __repr__(self) -> str: + return ( + f"{self.__class__.__name__}(n_atoms={self.n_atoms}, " + f"orphan={not self._conf.HasOwningMol()})" + ) + + @classmethod + def from_rdmol( + cls, rd_mol: Chem.rdchem.Mol, parent: "Isomer", renumber: bool = True, sanitize: bool = True + ) -> Self: + """ + Create a conformer from an RDKit molecule. + + Parameters + ---------- + rd_mol + RDKit molecule instance + parent + Parent `Isomer` instance + renumber + Ensure atom numbers of the molecule match the parent + sanitize + Perform sanitization on RDKIT mol instance + """ + if (n_atoms_conf := rd_mol.GetNumAtoms()) != parent.n_atoms: + raise ChemistryException( + f"Atom number mismatch, parent molecule has {parent.n_atoms}, " + f"conformer has {n_atoms_conf}" + ) + + # Get all properties before making modifications to + # the molecule object, as that may overwrite them + props = deepcopy(rd_mol.GetPropsAsDict()) + + # We can't fully sanitize as we might have charged molecules + # (for example with N valence of 4), so we disable sanitization + # at load time and do a partial sanitizing step after, see also: + # https://www.rdkit.org/docs/Cookbook.html#explicit-valence-error-partial-sanitization + if sanitize: + Chem.SanitizeMol(rd_mol, _SANITIZE_FLAGS, catchErrors=True) + + # We ensure that the atom numbering is consistent between the new conformer and the parent, + # as the passed in molecule might not have any relation to the parent. This can be important + # when converting from files that treat protonations differently, for example PDBQT. + # Based on: https://www.rdkit.org/docs/Cookbook.html#reorder-atoms + if renumber: + parent_canon_order = np.array(Chem.CanonicalRankAtoms(parent._molecule)).argsort() + newmol_canon_order = np.array(Chem.CanonicalRankAtoms(rd_mol)).argsort() + inds = np.arange(parent.n_atoms) + inds[parent_canon_order] = newmol_canon_order + + # FIXME This fails occasionally, example: + # C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=S)N2 + rd_mol = Chem.RenumberAtoms(rd_mol, [int(i) for i in inds]) + + rd_conf = result_check(rd_mol.GetConformer)(0) + conf = cls(rd_conf=rd_conf, parent=parent, _rd_parent=rd_mol) + + # Properties are not automatically copied over to the conformer + for key, value in props.items(): + conf.set_tag(key, value) + + return conf + + def to_xyz(self, path: Path, tag_name: str) -> None: + """ + Generate an XYZ file for the conformer including the selected conformation. + + Parameters + ---------- + path + Output file path + tag_name + name of the tag + """ + + atoms = [atom.GetSymbol() for atom in list(self.parent._molecule.GetAtoms())] + if self.has_tag(tag_name): + label = str(self.tags[tag_name]) + log.info(f"tag {label} for {path}") + else: + label = "tag undefined" + log.debug(f"no tag for {path}") + + with open(path, "w") as f: + f.write(str(self.parent.n_atoms) + "\n" + label + "\n") + for j, position in enumerate(self.coordinates): + f.write( + atoms[j] + + " " + + str("{0:.5f}".format(position[0])) + + " " + + str("{0:.5f}".format(position[1])) + + " " + + str("{0:.5f}".format(position[2])) + + "\n" + ) + + @property + def n_atoms(self) -> int: + return cast(int, result_check(self._conf.GetNumAtoms)()) + + @property + def tags(self) -> dict[str, Any]: + """Return all tags""" + return cast(dict[str, Any], self._conf.GetPropsAsDict()) + + @property + def coordinates(self) -> NDArray[np.float32]: + """Coordinates of the conformer""" + if self._conf.HasOwningMol(): + coords = [] + for i in range(self._conf.GetNumAtoms()): + pos = self._conf.GetAtomPosition(i) + coords.append([pos.x, pos.y, pos.z]) + return np.array(coords) + return self._coordinates + + @coordinates.setter + def coordinates(self, coords: NDArray[np.float32]) -> None: + """Set the coordinates""" + if self._conf.HasOwningMol(): + self._set_conf_coords(coords) + self._coordinates = coords + + # RDKit conformers are intrinsically tied to their parent molecule instance. + # Therefore, calling `RemoveConformer` on the parent will partially deallocate + # the memory associated with the conformer, leaving an orphan instance with no + # atoms or coordinates. We thus need to internally keep track of the coordinates + # and regenerate the Conformer wrapper manually when assigning an existing + # conformer to an RDKit molecule, regardless of if it's been orphaned or not. + # See this classic RDKit bug: https://github.com/rdkit/rdkit/issues/3817 + def regenerate(self) -> None: + """Recreate the internal RDKit conformer object to avoid deallocation""" + self._set_conf_coords(coords=self._coordinates) + + def set_tag(self, tag: str, value: ValidRDKitTagType) -> None: + """ + Sets a tag / property for the whole isomer. + + Parameters + ---------- + tag + Tag to set + value + Corresponding value for all conformers + + """ + if not self._conf.HasOwningMol(): + log.warning("Conformer is orphaned and will not remember any set tags") + _prop_setter(self._conf, tag, value) + + def get_tag(self, tag: str, default: ValidRDKitTagType | None = None) -> ValidRDKitTagType: + """ + Returns the value for the specified tag. + + Parameters + ---------- + tag + The tag to lookup + default + A default value to return if the key is not found + + Returns + ------- + Any + The value of the tag + + Raises + ------ + KeyError + If the specified tag couldn't be found + + """ + if tag not in self.tags: + if default is None: + raise KeyError(f"Tag '{tag}' not found in molecule") + return default + return _prop_converter(self.tags[tag]) + + def has_tag(self, tag: str) -> bool: + """ + Returns whether the specified tag is set. + + Parameters + ---------- + tag + The tag to lookup + + Returns + ------- + bool + Whether the tag is defined + + """ + return cast(bool, result_check(self._conf.HasProp)(tag)) + + def _set_conf_coords(self, coords: NDArray[np.float32]) -> None: + """Set the coordinates of the wrapped RDKit conformer""" + for i in range(self._conf.GetNumAtoms()): + self._conf.SetAtomPosition(i, rdGeometry.Point3D(*coords[i])) + + +class Isomer: + """ + Thin shim layer for rdkit molecules. Here, an isomer refers + to a unique chemical form of a molecule, i.e. a form separated + by major energy barriers. Note that SMILES codes do not + necessarily map to a single isomer! Some examples of unique isomers: + + * A ring conformer (e.g. for cyclohexane) + * Cis-trans isomers + * Chirality + * Tautomers + * Different protonation states + + Parameters + ---------- + rd_mol + RDKit molecule instance + + """ + + @staticmethod + def _invalidate_tag_cache( + func: Callable[Concatenate["Isomer", _P], _T] + ) -> Callable[Concatenate["Isomer", _P], _T]: + """Invalidates the tag cache on setting""" + + def wrapped(self: "Isomer", /, *args: _P.args, **kwargs: _P.kwargs) -> _T: + if hasattr(self, "tags"): + del self.__dict__["tags"] + return func(self, *args, **kwargs) + + return wrapped + + def __init__(self, rd_mol: Chem.rdchem.Mol) -> None: + self._molecule = rd_mol + self._init_conformers() + self.score_tag = "score" + + def __repr__(self) -> str: + scores = f", scores={self.scores}" if self.scored else "" + return ( + f"{self.__class__.__name__}(n_atoms={self.n_atoms}, " + f"n_conformers={self.n_conformers}, charge={self.charge}{scores})" + ) + + # RDKit is for some reason unable to pickle conformer objects directly, + # but only as part of an rdmol object. Because `Isomer` keeps references + # to our Conformer wrapper objects, which in turn have a reference to the + # RDKit conformer, pickling will fail. We therefore remove our conformer + # proxies before pickling and restore them later with `_init_conformers()`. + def __setstate__(self, state: dict[str, Any]) -> None: + self.__dict__ = state + self._init_conformers() + + def __getstate__(self) -> dict[str, Any]: + inst = self.__dict__.copy() + inst["_conformers"] = [] + return inst + + @classmethod + def from_mae( + cls, file: Path, read_conformers: bool = False, remove_hydrogens: bool = False + ) -> Self: + """ + Create a molecule from a MAE file. + + Parameters + ---------- + file + The MAE file to initialize the molecule with + read_conformers + Whether to read all conformers + remove_hydrogens + Whether to remove hydrogens + + Returns + ------- + Molecule + Molecule instance + + Raises + ------ + ChemistryException + If there was an error parsing the MAE + + """ + rd_mols = [] + with Chem.rdmolfiles.MaeMolSupplier(file.as_posix(), removeHs=remove_hydrogens) as suppl: + for rd_mol in suppl: + if rd_mol is None: + continue + if not read_conformers: + return cls(rd_mol) + rd_mols.append(rd_mol) + if not rd_mols: + raise ChemistryException(f"MAE file '{file.name}' produced an empty molecule") + + return cls.from_rdmols(rd_mols) + + @classmethod + def from_rdmols(cls, rd_mols: list[Chem.rdchem.Mol], sanitize: bool = True) -> Self: + """ + Create a molecule from multiple RDKit molecules acting as conformers. + + Parameters + ---------- + rd_mols + List of RDKit molecule instances + sanitize + Whether to sanitize the molecule + + Returns + ------- + Molecule + Molecule instance + + """ + first, *rest = rd_mols + iso = cls(first) + for conf in rest: + iso.add_conformer(Conformer.from_rdmol(conf, parent=iso)) + return iso + + @classmethod + def from_smiles(cls, smiles: str, sanitize: bool = True) -> Self: + """ + Create a molecule from a SMILES string. + + Parameters + ---------- + smiles + The SMILES string to initialize the molecule with + sanitize + Whether to sanitize the molecule + + Returns + ------- + Molecule + Molecule instance + + Raises + ------ + ChemistryException + If there was an error parsing the SMILES code + + """ + rd_mol = result_check(Chem.MolFromSmiles)(smiles, sanitize=sanitize) + return cls(rd_mol=rd_mol) + + @classmethod + def from_sdf( + cls, file: Path, read_conformers: bool = False, remove_hydrogens: bool = False + ) -> Self: + """ + Create a molecule from an SDF file. + + Parameters + ---------- + file + The SDF file to initialize the molecule with + read_conformers + Whether to read all conformers + remove_hydrogens + Whether to remove hydrogens + + Returns + ------- + Molecule + Molecule instance + + Raises + ------ + ChemistryException + If there was an error parsing the SDF + + """ + rd_mols = [] + with Chem.SDMolSupplier(file.as_posix(), removeHs=remove_hydrogens) as suppl: + for rd_mol in suppl: + if rd_mol is None: + continue + if not read_conformers: + return cls(rd_mol) + rd_mols.append(rd_mol) + if not rd_mols: + raise ChemistryException(f"SDF file '{file.name}' produced an empty molecule") + + return cls.from_rdmols(rd_mols) + + @classmethod + def from_sdf_block(cls, sdf: str) -> Self: + """ + Create a molecule from an SDF string. + + Parameters + ---------- + sdf + The SDF string to initialize the molecule with + + Returns + ------- + Molecule + Molecule instance + + Raises + ------ + ChemistryException + If there was an error parsing the SDF + + """ + rd_mol = result_check(Chem.MolFromMolBlock)(sdf) + return cls(rd_mol=rd_mol) + + @property + def name(self) -> str | None: + """Returns the molecule name""" + if self._molecule.HasProp("_Name"): + return cast(str, self._molecule.GetProp("_Name")) + return None + + @name.setter + def name(self, value: str) -> None: + self._molecule.SetProp("_Name", value) + + @property + def inchi(self) -> str: + """Returns the InChI key for the molecule""" + # We need the fixed-H option here to ensure unique InChIs for different + # protonation states, see: https://www.inchi-trust.org/technical-faq-2/#15.24 + return cast(str, result_check(Chem.MolToInchiKey)(self._molecule, options="-FixedH")) + + @property + def n_atoms(self) -> int: + """Number of atoms in the molecule""" + return cast(int, self._molecule.GetNumAtoms()) + + @property + def n_conformers(self) -> int: + """Number of conformers in the molecule""" + return cast(int, self._molecule.GetNumConformers()) + + @property + def charge(self) -> int: + """The charge of the molecule""" + return cast(int, result_check(Chem.GetFormalCharge)(self._molecule)) + + @property + def scores(self) -> NDArray[np.float32]: + """The scores of the molecule""" + conf_scores = np.array( + [conf.get_tag(self.score_tag, np.nan) for conf in self.conformers] + ).flatten() + iso_scores = np.array(self.get_tag(self.score_tag, [np.nan])).flatten() + if ( + conf_scores is None + or len(conf_scores) < len(iso_scores) + or (~np.isfinite(conf_scores)).all() + ): + return iso_scores + return conf_scores + + @scores.setter + def scores(self, scores: NDArray[np.float32]) -> None: + """Set the scores""" + self.set_tag(self.score_tag, scores) + for conf, score in zip(self.conformers, scores): + conf.set_tag(self.score_tag, score) + + @property + def scored(self) -> bool: + """Whether the molecule was scored""" + return len(self.scores) > 0 and bool(np.isfinite(self.scores).any()) + + @property + def conformers(self) -> list[Conformer]: + """Get all stored isomer conformers in an iterable structure""" + return self._conformers + + @property + def coordinates(self) -> NDArray[np.float32]: + """Get coordinates of all stored conformers as one NDArray""" + return np.array([conf.coordinates for conf in self.conformers]) + + @cached_property + def tags(self) -> dict[str, Any]: + """Return all tags""" + return cast(dict[str, Any], self._molecule.GetPropsAsDict()) + + def to_sdf( + self, path: Path, write_conformers: bool = False, tags: list[str] | None = None + ) -> None: + """ + Generate an SDF file for the isomer. + + Parameters + ---------- + path + Output file path + write_conformers + Whether to write all conformers + tags + list of tags to include in saved file, default all + + """ + with Chem.SDWriter(path.as_posix()) as writer: + if tags is not None: + writer.SetProps(tags) + if write_conformers: + for i, conf in enumerate(self.conformers): + # RDKit does not write conformer properties by default + mol = Chem.Mol(self._molecule, confId=i) + for name, value in conf.tags.items(): + mol.SetProp(name, value) + writer.write(mol, confId=i) + else: + writer.write(self._molecule) + + def to_smiles(self, remove_h: bool = False) -> str: + """Generate a SMILES code for the isomer""" + mol = result_check(Chem.RemoveHs)(self._molecule) if remove_h else self._molecule + return cast(str, result_check(Chem.MolToSmiles)(mol)) + + def to_mol_block(self) -> str: + """Generate a MOL block for the isomer.""" + return cast(str, Chem.MolToMolBlock(self._molecule)) + + def find_match(self, smarts: str) -> list[tuple[int]]: + """ + Find atoms matching a SMARTS pattern. + + Parameters + ---------- + smarts + SMARTS pattern to match with + + Returns + ------- + tuple[int] + Indices of all matching atoms + + """ + query = result_check(Chem.MolFromSmarts)(smarts) + return list(result_check(self._molecule.GetSubstructMatches)(query)) + + def addh(self) -> None: + """Adds hydrogens to the molecule""" + self._molecule = Chem.AddHs(self._molecule) + + @_invalidate_tag_cache + def remove_tag(self, tag: str) -> None: + """ + Removes a tag / property for the whole isomer. + + Parameters + ---------- + tag + Tag to set + + """ + self._molecule.ClearProp(tag) + + @_invalidate_tag_cache + def set_tag(self, tag: str, value: ValidRDKitTagType) -> None: + """ + Sets a tag / property for the whole isomer. + + Parameters + ---------- + tag + Tag to set + value + Corresponding value for all conformers + + """ + _prop_setter(self._molecule, tag, value) + + def get_tag(self, tag: str, default: ValidRDKitTagType | None = None) -> ValidRDKitTagType: + """ + Returns the value for the specified tag. + + Parameters + ---------- + tag + The tag to lookup + default + A default value to return if the key is not found + + Returns + ------- + Any + The value of the tag + + Raises + ------ + KeyError + If the specified tag couldn't be found + + """ + if tag not in self.tags: + if default is None: + raise KeyError(f"Tag '{tag}' not found in molecule") + return default + return _prop_converter(self.tags[tag]) + + def has_tag(self, tag: str) -> bool: + """ + Returns whether the specified tag is set. + + Parameters + ---------- + tag + The tag to lookup + + Returns + ------- + bool + Whether the tag is defined + + """ + return cast(bool, result_check(self._molecule.HasProp)(tag)) + + @_invalidate_tag_cache + def set_atomic_tag(self, idx: int, tag: str, value: ValidRDKitTagType) -> None: + """ + Sets a tag / property for a single atom. + + Parameters + ---------- + idx + Index of the atom + tag + Tag to set + value + Corresponding value for the atom + + """ + atom = result_check(self._molecule.GetAtomWithIdx)(idx) + _prop_setter(atom, tag, value) + + def get_atomic_tag(self, idx: int, tag: str, default: Any = None) -> Any: + """ + Returns the value for the specified tag of an atom. + + Parameters + ---------- + idx + Index of the atom + tag + The tag to lookup + default + A default value to return if the key is not found + + Returns + ------- + Any + The value of the tag + + Raises + ------ + KeyError + If the specified tag couldn't be found + + """ + atom = result_check(self._molecule.GetAtomWithIdx)(idx) + if not atom.HasProp(tag): + if default is None: + raise KeyError(f"Tag '{tag}' not found in atom {idx}") + return default + return atom.GetProp(tag) + + def has_atomic_tag(self, idx: int, tag: str) -> bool: + """ + Returns whether the specified atomic tag is set. + + Parameters + ---------- + idx + Index of the atom + tag + The tag to lookup + + Returns + ------- + bool + Whether the tag is defined + + """ + atom = result_check(self._molecule.GetAtomWithIdx)(idx) + return bool(result_check(atom.HasProp)(tag)) + + @_invalidate_tag_cache + def uniquify_tags( + self, fallback: str | None = None, exclude: Sequence[str] | None = None + ) -> None: + """ + Renames all tags according to the origin. + + Parameters + ---------- + fallback + Prefix to use if the ``'origin'`` tag isn't available + exclude + Tags to exclude from renaming + + """ + prefix = cast(str, self.get_tag("origin", default=fallback)) + tags_to_change = {tag for tag in self.tags if tag not in ("origin", self.score_tag)} + if exclude is not None: + tags_to_change = tags_to_change.difference(exclude) + for tag in tags_to_change: + value = self.get_tag(tag) + self.set_tag(f"{prefix}-{tag}", value) + self.remove_tag(tag) + + # Update special score tag separately + old_score_tag = self.score_tag + value = self.get_tag(old_score_tag) + self.score_tag = f"{prefix}-{old_score_tag}" + self.set_tag(self.score_tag, value) + self.remove_tag(old_score_tag) + + @_invalidate_tag_cache + def add_conformer(self, conf: Conformer) -> None: + """ + Adds a conformer to the isomer. + + Parameters + ---------- + conf + Conformer instance + + """ + conf.regenerate() + result_check(self._molecule.AddConformer, none_check=False)(conf._conf, assignId=True) + self._conformers.append(conf) + + @_invalidate_tag_cache + def remove_conformer(self, idx: int) -> None: + """ + Remove a conformer. + + Parameters + ---------- + idx + Index of the conformer to be removed + + """ + result_check(self._molecule.RemoveConformer, none_check=False)(idx) + self._conformers.pop(idx) + + @_invalidate_tag_cache + def clear_conformers(self) -> None: + """Remove all conformers.""" + self._molecule.RemoveAllConformers() + self._conformers: list[Conformer] = [] + + def update_conformers_from_mol_block( + self, block: str, score_parser: Callable[[dict[str, str]], float] | None = None + ) -> None: + """ + Update molecule conformers from a mol block. + + Parameters + ---------- + mol + The mol block + score_parser + Function used to parse a score from the mol properties + + Raises + ------ + ChemistryException + If there was an error parsing the mol block + + """ + self.clear_conformers() + mol = result_check(Chem.MolFromMolBlock)(block, removeHs=False) + try: + conf = Conformer.from_rdmol(mol, parent=self) + self.add_conformer(conf) + except ValueError as err: + raise ChemistryException("Unable to parse conformer, error: %s", err) + + # Only set scores if we actually got some, otherwise they might be set externally + if score_parser is not None: + self.scores = np.array(score_parser(mol.GetPropsAsDict())) + + @_invalidate_tag_cache + def update_conformers_from_sdf( + self, + sdf: Path, + score_parser: Callable[[dict[str, str]], float] | None = None, + sanitize: bool = True, + ) -> None: + """ + Update molecule conformers from an SDF file. + + Parameters + ---------- + sdf + The SDF file to initialize the molecule with + score_parser + Function used to parse a score from the SDF properties + sanitize + Whether to sanitize the molecule using RDKit facilities + + Raises + ------ + ChemistryException + If there was an error parsing the SDF + + """ + scores = [] + self.clear_conformers() + with Chem.SDMolSupplier(sdf.as_posix(), removeHs=False, sanitize=sanitize) as supp: + for mol in supp: + if mol is None: + continue + try: + conf = Conformer.from_rdmol(mol, parent=self) + self.add_conformer(conf) + except ValueError as err: + log.warning("Unable to parse conformer, error: %s", err) + continue + + if score_parser is not None: + score = score_parser(mol.GetPropsAsDict()) + scores.append(score) + + # Only set scores if we actually got some, otherwise they might be set externally + if score_parser is not None: + self.scores = np.array(scores) + + def check_smarts(self, smarts: str) -> bool: + """ + Checks if isomer contains sub-structure formulated as SMARTS string + """ + smarts_mol = Chem.MolFromSmarts(smarts) + return cast(bool, self._molecule.HasSubstructMatch(smarts_mol)) + + def atommap(self, mol: "Isomer", timeout: int | None = None) -> list[tuple[int, int]]: + """ + Finds the atom index mappings based on the MCS. + + Parameters + ---------- + mol + Reference `Isomer` + timeout + Timeout for MCS calculation + + Returns + ------- + list[tuple[int, int]] + Pairs of atom indices + + """ + mcs_mol = mcs(self, mol, timeout=timeout) + ref_substructure = result_check(mol._molecule.GetSubstructMatch)(mcs_mol._molecule) + iso_substructure = result_check(self._molecule.GetSubstructMatch)(mcs_mol._molecule) + return list(zip(ref_substructure, iso_substructure)) + + def generate_stereoisomers(self, n_max: int = 32) -> list[Self]: + """ + Generates possible enantiomers. + + Parameters + ---------- + n_max + Maximum number of stereoisomers to generate + + Returns + ------- + list[Molecule] + List of new molecules representing distinct stereoisomers + + """ + if n_max <= 1: + return [self] + enum_options = StereoEnumerationOptions(unique=True, maxIsomers=n_max, tryEmbedding=True) + return [ + self.__class__(isomer) + for isomer in EnumerateStereoisomers(self._molecule, options=enum_options) + ] + + def to_pdb(self, path: Path) -> None: + """ + Writes a molecule to a PDB file. + + Parameters + ---------- + path + Path to the PDB file to write + + """ + result_check(Chem.MolToPDBFile, none_check=False)(self._molecule, filename=path.as_posix()) + if not path.exists(): + raise ChemistryException(f"File at '{path.as_posix()}' was not written") + + def embed(self, n_conformers: int = 1) -> None: + """ + Generate a 3D embedding of the molecule. + + Parameters + ---------- + n_conformers + Number of conformers to generate + + Raises + ------ + ChemistryException + If there was an error generating the embeddings + + """ + self.clear_conformers() + self.addh() + result_check(AllChem.EmbedMultipleConfs)( + self._molecule, numConfs=n_conformers, maxAttempts=100 + ) + self._init_conformers() + + def _init_conformers(self) -> None: + """Initializes `Conformer` instances based on contained RDKit conformers.""" + self._conformers = [ + Conformer(rd_conf, parent=self) + for rd_conf in result_check(self._molecule.GetConformers)() + ] + + +class IsomerCollection: + """ + Represents a collection of isomers / enumerations of a molecule. + + Parameters + ---------- + molecules + Molecules part of the collection and sharing a common topology + + """ + + smiles: str | None = None + + def __init__(self, molecules: Sequence[Isomer]) -> None: + self.molecules = list(molecules) + + # We might in some cases want to tag IsomerCollections that do not + # contain any isomers (e.g. due to generation issues). In those + # cases we keep our own tag store on the IsomerCollection object. + self._tags: dict[str, ValidRDKitTagType] = {} + + def __repr__(self) -> str: + scores = f", best_score={self.best_score:4.4}" if self.scored else "" + smiles = "" if self.smiles is None else f"'{self.smiles}', " + return f"{self.__class__.__name__}({smiles}n_isomers={self.n_isomers}{scores})" + + @classmethod + def from_smiles( + cls, smiles: str, max_isomers: int = 8, sanitize: bool = True, timeout: int = 10 + ) -> Self: + """ + Create an isomer collection from a SMILES string. + + Parameters + ---------- + smiles + The SMILES string to initialize the collection with + max_isomers + Maximum number of isomers to generate + sanitize + Whether to sanitize the molecule + timeout + Timeout in seconds before failing stereoisomer generation + + Returns + ------- + IsomerCollection + IsomerCollection instance + + Raises + ------ + ChemistryException + If there was an error parsing the SMILES code + + See Also + -------- + steps.mai.molecule.Gypsum + A more advanced approach of generating any + kind of isomer or high-energy conformers + + """ + mol = Isomer.from_smiles(smiles, sanitize=sanitize) + try: + isomers = _timeout(timeout)(mol.generate_stereoisomers)(n_max=max_isomers) + except TimeoutError: + log.warning(f"Stereoisomer generation for {mol} (SMILES={smiles}) timed out") + isomers = [] + collection = cls(isomers) + collection.smiles = smiles + return collection + + @classmethod + def from_mae(cls, file: Path) -> Self: + """ + Create an isomer collection from a mae file + containing different isomers or conformers. + + Parameters + ---------- + file + The mae file input + + Returns + ------- + IsomerCollection + IsomerCollection instance + + Raises + ------ + ChemistryException + If there was an error parsing the mae files + """ + mols = [] + + with Chem.rdmolfiles.MaeMolSupplier(file.as_posix(), removeHs=False) as supp: + for mol in supp: + if mol is None: + continue + mols.append(Isomer(mol)) + + return cls(mols) + + @classmethod + def from_sdf(cls, file: Path) -> Self: + """ + Create an isomer collection from an SDF file + containing different isomers or conformers. + + Parameters + ---------- + file + The SDF file input + + Returns + ------- + IsomerCollection + IsomerCollection instance + + Raises + ------ + ChemistryException + If there was an error parsing the SMILES code + """ + mols = [] + smiles = None + with Chem.SDMolSupplier(file.as_posix(), removeHs=False) as supp: + for mol in supp: + if mol is None: + continue + mols.append(Isomer(mol)) + if mol.HasProp("SMILES"): + smiles = mol.GetProp("SMILES") + coll = cls(mols) + if smiles is not None: + coll.smiles = smiles + return coll + + @property + def n_isomers(self) -> int: + """Number of contained isomers""" + return len(self.molecules) + + @property + def scored(self) -> bool: + """Whether the isomers have been scored""" + return all(iso.scored for iso in self.molecules) + + @property + def best_score(self) -> float: + """The best score among all isomers / conformers""" + if self.scored and self.n_isomers > 0: + it = (cast(float, mol.scores.min()) for mol in self.molecules if mol.scores is not None) + return min(it) + return np.nan + + @best_score.setter + def best_score(self, score: float) -> None: + for mol in self.molecules: + mol.scores = np.array([score]) + + @property + def inchi(self) -> str: + """Returns the InChI key for the molecule""" + if self.n_isomers > 0: + return self.molecules[0].inchi.split("-")[0] + return "" + + def remove_tag(self, tag: str) -> None: + """ + Removes a tag / property for the whole molecule. + + Parameters + ---------- + tag + Tag to remove + + """ + self._tags.pop(tag) + for iso in self.molecules: + iso.remove_tag(tag) + + def set_tag(self, tag: str, value: ValidRDKitTagType) -> None: + """ + Sets a tag / property for the whole molecule. + + Parameters + ---------- + tag + Tag to set + value + Corresponding value for all conformers + + """ + self._tags[tag] = value + for iso in self.molecules: + iso.set_tag(tag, value) + + def get_tag(self, tag: str, default: ValidRDKitTagType | None = None) -> ValidRDKitTagType: + """ + Returns the value for the specified tag. + + Parameters + ---------- + tag + The tag to lookup + default + A default value to return if the key is not found + + Returns + ------- + Any + The value of the tag + + Raises + ------ + KeyError + If the specified tag couldn't be found + + """ + if tag in self._tags: + return self._tags[tag] + for iso in self.molecules: + if iso.has_tag(tag): + return iso.get_tag(tag) + if default is None: + raise KeyError(f"Tag '{tag}' not found in molecule or contained isomers") + return default + + def has_tag(self, tag: str) -> bool: + """ + Returns whether the specified tag is set. + + Parameters + ---------- + tag + The tag to lookup + + Returns + ------- + bool + Whether the tag is defined + + """ + if tag in self._tags: + return True + for iso in self.molecules: + if iso.has_tag(tag): + return True + return False + + def to_sdf(self, path: Path, tags: list[str] | None = None) -> None: + """ + Write all isomers to an SDF file. + + Parameters + ---------- + path + Output file path + tags + list of tags to include in saved file, default all + """ + with Chem.SDWriter(path.as_posix()) as writer: + if tags is not None: + writer.SetProps(tags) + for iso in self.molecules: + for i, conf in enumerate(iso.conformers): + + # RDKit does not write conformer properties by default + mol = Chem.Mol(iso._molecule, confId=i) + for name, value in conf.tags.items(): + mol.SetProp(name, value) + writer.write(mol, confId=i) + + def to_smiles(self) -> List[str]: + """ + return smiles for an isomer collection + """ + return [iso.to_smiles() for iso in self.molecules] + + def embed(self, n_conformers: int = 1) -> None: + """ + Generate a 3D embedding of all isomers. + + Parameters + ---------- + n_conformers + Number of conformers to generate + + Raises + ------ + ChemistryException + If there was an error generating the embeddings + + """ + for mol in self.molecules: + mol.embed(n_conformers) + + def remove_isomer(self, isomer: Isomer) -> None: + """Remove isomer from collection""" + self.molecules.remove(isomer) + + def set_score_from_tag(self, score_tag: str) -> None: + """Apply values from a tag as scores""" + for iso in self.molecules: + iso.score_tag = score_tag diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 0000000..118521b --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,61 @@ +[build-system] +requires = ["setuptools"] +build-backend = "setuptools.build_meta" + +[project] +name = "maize-contrib" +description = "Custom maize nodes and subgraphs" +version = "0.4.0" +authors = [{name = "AstraZeneca"}] +maintainers = [{name = "Thomas Löhr", email = "thomas.lohr@astrazeneca.com"}] +requires-python = ">=3.10" +dependencies = [ + "maize>=0.6.0", + "rdkit>=2022.9.5", + "pandas>=2.0.0", +] + +[project.optional-dependencies] +dock = ["meeko==0.4.0", "scipy>=1.11.2"] + +[project.scripts] +dock = "maize.graphs.mai.dock:dock" +dock_gpu = "maize.graphs.mai.dock:dock_gpu" +dock_single = "maize.graphs.mai.dock:dock_single" +dock_multi = "maize.graphs.mai.dock:dock_multi" +dock_glide = "maize.graphs.mai.dock:dock_glide" +score_only = "maize.graphs.mai.dock:score_only" +prepare_grid = "maize.graphs.mai.dock:prepare_grid" +prepare_pdbqt = "maize.graphs.mai.dock:prepare_pdbqt" +openfe_rbfe = "maize.graphs.mai.fe:openfe_rbfe" + +# Not quite sure why this is required (rather than listing the packages explicitly), +# but without this will only install using --editable, see also: +# https://stackoverflow.com/questions/43430852/import-only-works-when-module-installed-using-editable-pip-flag +[tool.setuptools.packages.find] +include = ["maize*"] + +[tool.pytest.ini_options] +config = "test-config.toml" +log_cli = true +log_cli_level = "DEBUG" +addopts = ["-vv"] +python_files = ["*.py"] +python_classes = ["TestSuite*"] +testpaths = [ + "maize/steps", + "tests", +] + +[tool.mypy] +follow_imports = "silent" +ignore_missing_imports = true +strict = true +explicit_package_bases = true +namespace_packages = true + +[tool.black] +line-length = 100 + +[tool.ruff] +line-length = 100 diff --git a/tests/data/1UYD_fixed.pdbqt b/tests/data/1UYD_fixed.pdbqt new file mode 100644 index 0000000..e0290ff --- /dev/null +++ b/tests/data/1UYD_fixed.pdbqt @@ -0,0 +1,3956 @@ +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 N GLU A 1 6.484 28.442 39.441 0.00 0.00 +0.386 N +ATOM 2 CA GLU A 1 7.718 28.546 38.611 0.00 0.00 -0.005 C +ATOM 3 C GLU A 1 7.625 27.706 37.277 0.00 0.00 +0.199 C +ATOM 4 O GLU A 1 7.333 26.478 37.304 0.00 0.00 -0.278 OA +ATOM 5 CB GLU A 1 8.951 28.140 39.474 0.00 0.00 -0.048 C +ATOM 6 CG GLU A 1 9.355 26.647 39.367 0.00 0.00 +0.048 C +ATOM 7 CD GLU A 1 10.138 26.088 40.562 0.00 0.00 +0.356 C +ATOM 8 OE1 GLU A 1 11.022 26.816 41.117 0.00 0.00 -0.246 OA +ATOM 9 OE2 GLU A 1 9.875 24.900 40.943 0.00 0.00 -0.246 OA +ATOM 10 N VAL A 2 7.856 28.355 36.137 0.00 0.00 -0.305 N +ATOM 11 CA VAL A 2 8.110 27.634 34.889 0.00 0.00 +0.102 C +ATOM 12 C VAL A 2 9.523 27.050 34.954 0.00 0.00 +0.234 C +ATOM 13 O VAL A 2 10.499 27.794 35.209 0.00 0.00 -0.274 OA +ATOM 14 CB VAL A 2 7.967 28.556 33.636 0.00 0.00 -0.020 C +ATOM 15 CG1 VAL A 2 8.234 27.763 32.310 0.00 0.00 -0.061 C +ATOM 16 CG2 VAL A 2 6.598 29.245 33.609 0.00 0.00 -0.061 C +ATOM 17 N GLU A 3 9.626 25.731 34.766 0.00 0.00 -0.302 N +ATOM 18 CA GLU A 3 10.912 25.034 34.705 0.00 0.00 +0.100 C +ATOM 19 C GLU A 3 11.363 24.695 33.258 0.00 0.00 +0.234 C +ATOM 20 O GLU A 3 10.557 24.225 32.446 0.00 0.00 -0.274 OA +ATOM 21 CB GLU A 3 10.872 23.762 35.555 0.00 0.00 -0.016 C +ATOM 22 CG GLU A 3 10.774 24.017 37.048 0.00 0.00 +0.051 C +ATOM 23 CD GLU A 3 10.898 22.734 37.852 0.00 0.00 +0.356 C +ATOM 24 OE1 GLU A 3 10.107 21.795 37.647 0.00 0.00 -0.246 OA +ATOM 25 OE2 GLU A 3 11.790 22.660 38.708 0.00 0.00 -0.246 OA +ATOM 26 N THR A 4 12.647 24.938 32.948 0.00 0.00 -0.300 N +ATOM 27 CA THR A 4 13.198 24.700 31.604 0.00 0.00 +0.125 C +ATOM 28 C THR A 4 14.224 23.534 31.576 0.00 0.00 +0.236 C +ATOM 29 O THR A 4 15.151 23.461 32.428 0.00 0.00 -0.274 OA +ATOM 30 CB THR A 4 13.805 26.017 31.037 0.00 0.00 +0.079 C +ATOM 31 OG1 THR A 4 12.810 27.053 31.025 0.00 0.00 -0.390 OA +ATOM 32 CG2 THR A 4 14.195 25.854 29.544 0.00 0.00 -0.037 C +ATOM 33 N PHE A 5 14.035 22.614 30.627 0.00 0.00 -0.302 N +ATOM 34 CA PHE A 5 14.869 21.419 30.513 0.00 0.00 +0.103 C +ATOM 35 C PHE A 5 15.537 21.338 29.135 0.00 0.00 +0.234 C +ATOM 36 O PHE A 5 14.967 21.825 28.124 0.00 0.00 -0.274 OA +ATOM 37 CB PHE A 5 14.001 20.177 30.739 0.00 0.00 -0.001 C +ATOM 38 CG PHE A 5 13.246 20.210 32.039 0.00 0.00 -0.045 A +ATOM 39 CD1 PHE A 5 12.014 20.881 32.130 0.00 0.00 -0.059 A +ATOM 40 CD2 PHE A 5 13.795 19.633 33.203 0.00 0.00 -0.059 A +ATOM 41 CE1 PHE A 5 11.310 20.926 33.338 0.00 0.00 -0.062 A +ATOM 42 CE2 PHE A 5 13.110 19.690 34.389 0.00 0.00 -0.062 A +ATOM 43 CZ PHE A 5 11.875 20.326 34.474 0.00 0.00 -0.062 A +ATOM 44 N ALA A 6 16.701 20.682 29.084 0.00 0.00 -0.303 N +ATOM 45 CA ALA A 6 17.311 20.357 27.789 0.00 0.00 +0.097 C +ATOM 46 C ALA A 6 16.767 19.004 27.281 0.00 0.00 +0.234 C +ATOM 47 O ALA A 6 16.676 18.084 28.053 0.00 0.00 -0.274 OA +ATOM 48 CB ALA A 6 18.861 20.376 27.872 0.00 0.00 -0.038 C +ATOM 49 N PHE A 7 16.343 18.897 26.012 0.00 0.00 -0.302 N +ATOM 50 CA PHE A 7 16.075 17.574 25.463 0.00 0.00 +0.103 C +ATOM 51 C PHE A 7 17.406 16.832 25.453 0.00 0.00 +0.234 C +ATOM 52 O PHE A 7 18.451 17.448 25.290 0.00 0.00 -0.274 OA +ATOM 53 CB PHE A 7 15.593 17.618 24.019 0.00 0.00 -0.001 C +ATOM 54 CG PHE A 7 14.181 18.110 23.837 0.00 0.00 -0.045 A +ATOM 55 CD1 PHE A 7 13.087 17.262 24.033 0.00 0.00 -0.059 A +ATOM 56 CD2 PHE A 7 13.952 19.415 23.417 0.00 0.00 -0.059 A +ATOM 57 CE1 PHE A 7 11.774 17.738 23.825 0.00 0.00 -0.062 A +ATOM 58 CE2 PHE A 7 12.650 19.869 23.193 0.00 0.00 -0.062 A +ATOM 59 CZ PHE A 7 11.559 19.020 23.406 0.00 0.00 -0.062 A +ATOM 60 N GLN A 8 17.367 15.515 25.627 0.00 0.00 -0.302 N +ATOM 61 CA GLN A 8 18.514 14.672 25.271 0.00 0.00 +0.100 C +ATOM 62 C GLN A 8 18.997 15.044 23.863 0.00 0.00 +0.234 C +ATOM 63 O GLN A 8 18.176 15.397 23.014 0.00 0.00 -0.274 OA +ATOM 64 CB GLN A 8 18.096 13.217 25.250 0.00 0.00 -0.018 C +ATOM 65 CG GLN A 8 17.841 12.642 26.603 0.00 0.00 +0.026 C +ATOM 66 CD GLN A 8 17.284 11.258 26.494 0.00 0.00 +0.211 C +ATOM 67 OE1 GLN A 8 16.065 11.089 26.331 0.00 0.00 -0.276 OA +ATOM 68 NE2 GLN A 8 18.164 10.249 26.547 0.00 0.00 -0.329 N +ATOM 69 N ALA A 9 20.305 14.960 23.608 0.00 0.00 -0.303 N +ATOM 70 CA ALA A 9 20.855 15.317 22.299 0.00 0.00 +0.097 C +ATOM 71 C ALA A 9 20.163 14.642 21.113 0.00 0.00 +0.234 C +ATOM 72 O ALA A 9 19.940 15.270 20.072 0.00 0.00 -0.274 OA +ATOM 73 CB ALA A 9 22.372 15.039 22.257 0.00 0.00 -0.038 C +ATOM 74 N GLU A 10 19.857 13.361 21.272 0.00 0.00 -0.302 N +ATOM 75 CA GLU A 10 19.286 12.504 20.219 0.00 0.00 +0.100 C +ATOM 76 C GLU A 10 17.876 12.943 19.863 0.00 0.00 +0.234 C +ATOM 77 O GLU A 10 17.500 12.958 18.695 0.00 0.00 -0.274 OA +ATOM 78 CB GLU A 10 19.262 11.053 20.713 0.00 0.00 -0.016 C +ATOM 79 CG GLU A 10 20.650 10.425 20.910 0.00 0.00 +0.051 C +ATOM 80 CD GLU A 10 21.336 10.817 22.221 0.00 0.00 +0.356 C +ATOM 81 OE1 GLU A 10 22.506 10.395 22.432 0.00 0.00 -0.246 OA +ATOM 82 OE2 GLU A 10 20.724 11.554 23.044 0.00 0.00 -0.246 OA +ATOM 83 N ILE A 11 17.097 13.304 20.882 0.00 0.00 -0.302 N +ATOM 84 CA ILE A 11 15.763 13.914 20.708 0.00 0.00 +0.102 C +ATOM 85 C ILE A 11 15.789 15.276 20.033 0.00 0.00 +0.234 C +ATOM 86 O ILE A 11 15.024 15.514 19.123 0.00 0.00 -0.274 OA +ATOM 87 CB ILE A 11 14.980 14.017 22.061 0.00 0.00 -0.017 C +ATOM 88 CG1 ILE A 11 14.985 12.652 22.774 0.00 0.00 -0.051 C +ATOM 89 CG2 ILE A 11 13.540 14.531 21.797 0.00 0.00 -0.060 C +ATOM 90 CD1 ILE A 11 14.059 11.678 22.175 0.00 0.00 -0.065 C +ATOM 91 N ALA A 12 16.655 16.159 20.505 0.00 0.00 -0.303 N +ATOM 92 CA ALA A 12 16.913 17.410 19.844 0.00 0.00 +0.097 C +ATOM 93 C ALA A 12 17.270 17.137 18.366 0.00 0.00 +0.234 C +ATOM 94 O ALA A 12 16.870 17.872 17.453 0.00 0.00 -0.274 OA +ATOM 95 CB ALA A 12 18.043 18.164 20.565 0.00 0.00 -0.038 C +ATOM 96 N GLN A 13 18.013 16.069 18.125 0.00 0.00 -0.302 N +ATOM 97 CA GLN A 13 18.519 15.858 16.772 0.00 0.00 +0.100 C +ATOM 98 C GLN A 13 17.408 15.393 15.801 0.00 0.00 +0.234 C +ATOM 99 O GLN A 13 17.267 15.961 14.697 0.00 0.00 -0.274 OA +ATOM 100 CB GLN A 13 19.733 14.933 16.797 0.00 0.00 -0.018 C +ATOM 101 CG GLN A 13 20.247 14.578 15.405 0.00 0.00 +0.026 C +ATOM 102 CD GLN A 13 21.365 13.541 15.433 0.00 0.00 +0.211 C +ATOM 103 OE1 GLN A 13 21.519 12.799 16.414 0.00 0.00 -0.276 OA +ATOM 104 NE2 GLN A 13 22.157 13.501 14.352 0.00 0.00 -0.329 N +ATOM 105 N LEU A 14 16.622 14.400 16.235 0.00 0.00 -0.302 N +ATOM 106 CA LEU A 14 15.342 14.058 15.634 0.00 0.00 +0.100 C +ATOM 107 C LEU A 14 14.416 15.279 15.307 0.00 0.00 +0.234 C +ATOM 108 O LEU A 14 13.897 15.404 14.196 0.00 0.00 -0.274 OA +ATOM 109 CB LEU A 14 14.557 13.091 16.544 0.00 0.00 -0.024 C +ATOM 110 CG LEU A 14 13.184 12.652 15.980 0.00 0.00 -0.045 C +ATOM 111 CD1 LEU A 14 13.354 11.630 14.868 0.00 0.00 -0.063 C +ATOM 112 CD2 LEU A 14 12.272 12.120 17.034 0.00 0.00 -0.063 C +ATOM 113 N MET A 15 14.169 16.132 16.294 0.00 0.00 -0.302 N +ATOM 114 CA MET A 15 13.326 17.310 16.086 0.00 0.00 +0.100 C +ATOM 115 C MET A 15 13.897 18.193 14.993 0.00 0.00 +0.234 C +ATOM 116 O MET A 15 13.148 18.581 14.115 0.00 0.00 -0.274 OA +ATOM 117 CB MET A 15 13.128 18.094 17.405 0.00 0.00 -0.017 C +ATOM 118 CG MET A 15 12.438 17.298 18.477 0.00 0.00 -0.004 C +ATOM 119 SD MET A 15 12.300 18.130 20.049 0.00 0.00 -0.164 S +ATOM 120 CE MET A 15 10.942 19.245 19.810 0.00 0.00 -0.018 C +ATOM 121 N SER A 16 15.207 18.500 15.004 0.00 0.00 -0.301 N +ATOM 122 CA SER A 16 15.810 19.311 13.908 0.00 0.00 +0.123 C +ATOM 123 C SER A 16 15.591 18.633 12.575 0.00 0.00 +0.236 C +ATOM 124 O SER A 16 15.200 19.306 11.602 0.00 0.00 -0.274 OA +ATOM 125 CB SER A 16 17.326 19.576 14.038 0.00 0.00 +0.071 C +ATOM 126 OG SER A 16 17.732 19.950 15.347 0.00 0.00 -0.393 OA +ATOM 127 N LEU A 17 15.837 17.321 12.514 0.00 0.00 -0.302 N +ATOM 128 CA LEU A 17 15.576 16.540 11.276 0.00 0.00 +0.100 C +ATOM 129 C LEU A 17 14.145 16.672 10.725 0.00 0.00 +0.234 C +ATOM 130 O LEU A 17 13.954 16.794 9.534 0.00 0.00 -0.274 OA +ATOM 131 CB LEU A 17 15.923 15.077 11.492 0.00 0.00 -0.024 C +ATOM 132 CG LEU A 17 15.981 14.083 10.326 0.00 0.00 -0.045 C +ATOM 133 CD1 LEU A 17 17.260 14.294 9.535 0.00 0.00 -0.063 C +ATOM 134 CD2 LEU A 17 15.972 12.683 10.900 0.00 0.00 -0.063 C +ATOM 135 N ILE A 18 13.154 16.645 11.601 0.00 0.00 -0.302 N +ATOM 136 CA ILE A 18 11.743 16.729 11.235 0.00 0.00 +0.102 C +ATOM 137 C ILE A 18 11.402 18.135 10.741 0.00 0.00 +0.234 C +ATOM 138 O ILE A 18 10.706 18.290 9.749 0.00 0.00 -0.274 OA +ATOM 139 CB ILE A 18 10.856 16.240 12.430 0.00 0.00 -0.017 C +ATOM 140 CG1 ILE A 18 10.843 14.689 12.492 0.00 0.00 -0.051 C +ATOM 141 CG2 ILE A 18 9.418 16.784 12.356 0.00 0.00 -0.060 C +ATOM 142 CD1 ILE A 18 10.452 14.125 13.891 0.00 0.00 -0.065 C +ATOM 143 N ILE A 19 11.932 19.145 11.436 0.00 0.00 -0.302 N +ATOM 144 CA ILE A 19 11.849 20.546 11.014 0.00 0.00 +0.102 C +ATOM 145 C ILE A 19 12.585 20.849 9.702 0.00 0.00 +0.234 C +ATOM 146 O ILE A 19 12.059 21.574 8.879 0.00 0.00 -0.274 OA +ATOM 147 CB ILE A 19 12.312 21.478 12.165 0.00 0.00 -0.017 C +ATOM 148 CG1 ILE A 19 11.228 21.514 13.255 0.00 0.00 -0.051 C +ATOM 149 CG2 ILE A 19 12.680 22.906 11.627 0.00 0.00 -0.060 C +ATOM 150 CD1 ILE A 19 11.667 21.954 14.572 0.00 0.00 -0.065 C +ATOM 151 N ASN A 20 13.757 20.254 9.489 0.00 0.00 -0.302 N +ATOM 152 CA ASN A 20 14.630 20.625 8.383 0.00 0.00 +0.108 C +ATOM 153 C ASN A 20 14.516 19.794 7.106 0.00 0.00 +0.234 C +ATOM 154 O ASN A 20 14.734 20.338 6.057 0.00 0.00 -0.274 OA +ATOM 155 CB ASN A 20 16.133 20.616 8.767 0.00 0.00 +0.051 C +ATOM 156 CG ASN A 20 16.505 21.635 9.819 0.00 0.00 +0.213 C +ATOM 157 OD1 ASN A 20 15.956 22.734 9.894 0.00 0.00 -0.276 OA +ATOM 158 ND2 ASN A 20 17.494 21.267 10.632 0.00 0.00 -0.329 N +ATOM 159 N THR A 21 14.276 18.480 7.196 0.00 0.00 -0.300 N +ATOM 160 CA THR A 21 14.091 17.643 5.979 0.00 0.00 +0.125 C +ATOM 161 C THR A 21 12.960 18.147 5.053 0.00 0.00 +0.236 C +ATOM 162 O THR A 21 11.897 18.571 5.536 0.00 0.00 -0.274 OA +ATOM 163 CB THR A 21 13.859 16.195 6.360 0.00 0.00 +0.079 C +ATOM 164 OG1 THR A 21 14.951 15.781 7.174 0.00 0.00 -0.390 OA +ATOM 165 CG2 THR A 21 13.954 15.228 5.144 0.00 0.00 -0.037 C +ATOM 166 N PHE A 22 13.204 18.119 3.739 0.00 0.00 -0.302 N +ATOM 167 CA PHE A 22 12.125 18.382 2.795 0.00 0.00 +0.103 C +ATOM 168 C PHE A 22 11.243 17.126 2.670 0.00 0.00 +0.234 C +ATOM 169 O PHE A 22 11.721 16.005 2.325 0.00 0.00 -0.274 OA +ATOM 170 CB PHE A 22 12.632 18.825 1.426 0.00 0.00 -0.001 C +ATOM 171 CG PHE A 22 11.519 19.104 0.439 0.00 0.00 -0.045 A +ATOM 172 CD1 PHE A 22 10.914 20.361 0.399 0.00 0.00 -0.059 A +ATOM 173 CD2 PHE A 22 11.056 18.099 -0.423 0.00 0.00 -0.059 A +ATOM 174 CE1 PHE A 22 9.852 20.631 -0.490 0.00 0.00 -0.062 A +ATOM 175 CE2 PHE A 22 9.993 18.350 -1.314 0.00 0.00 -0.062 A +ATOM 176 CZ PHE A 22 9.400 19.629 -1.349 0.00 0.00 -0.062 A +ATOM 177 N TYR A 23 9.962 17.300 2.983 0.00 0.00 -0.302 N +ATOM 178 CA TYR A 23 9.043 16.165 3.038 0.00 0.00 +0.103 C +ATOM 179 C TYR A 23 7.623 16.684 2.943 0.00 0.00 +0.234 C +ATOM 180 O TYR A 23 7.104 17.252 3.895 0.00 0.00 -0.274 OA +ATOM 181 CB TYR A 23 9.239 15.357 4.319 0.00 0.00 -0.001 C +ATOM 182 CG TYR A 23 8.324 14.136 4.433 0.00 0.00 -0.045 A +ATOM 183 CD1 TYR A 23 8.575 12.993 3.679 0.00 0.00 -0.055 A +ATOM 184 CD2 TYR A 23 7.201 14.144 5.273 0.00 0.00 -0.055 A +ATOM 185 CE1 TYR A 23 7.780 11.920 3.763 0.00 0.00 -0.020 A +ATOM 186 CE2 TYR A 23 6.377 13.038 5.354 0.00 0.00 -0.020 A +ATOM 187 CZ TYR A 23 6.682 11.938 4.597 0.00 0.00 +0.117 A +ATOM 188 OH TYR A 23 5.888 10.814 4.643 0.00 0.00 -0.507 OA +ATOM 189 N SER A 24 6.997 16.483 1.787 0.00 0.00 -0.301 N +ATOM 190 CA SER A 24 5.676 17.051 1.542 0.00 0.00 +0.123 C +ATOM 191 C SER A 24 4.487 16.400 2.284 0.00 0.00 +0.236 C +ATOM 192 O SER A 24 3.482 17.089 2.595 0.00 0.00 -0.274 OA +ATOM 193 CB SER A 24 5.431 17.066 0.042 0.00 0.00 +0.071 C +ATOM 194 OG SER A 24 6.441 17.882 -0.531 0.00 0.00 -0.393 OA +ATOM 195 N ASN A 25 4.586 15.093 2.532 0.00 0.00 -0.302 N +ATOM 196 CA ASN A 25 3.462 14.327 3.114 0.00 0.00 +0.108 C +ATOM 197 C ASN A 25 3.289 14.580 4.633 0.00 0.00 +0.234 C +ATOM 198 O ASN A 25 3.277 13.666 5.437 0.00 0.00 -0.274 OA +ATOM 199 CB ASN A 25 3.609 12.853 2.733 0.00 0.00 +0.051 C +ATOM 200 CG ASN A 25 2.511 11.965 3.271 0.00 0.00 +0.213 C +ATOM 201 OD1 ASN A 25 2.800 10.859 3.752 0.00 0.00 -0.276 OA +ATOM 202 ND2 ASN A 25 1.275 12.369 3.117 0.00 0.00 -0.329 N +ATOM 203 N LYS A 26 3.164 15.857 4.991 0.00 0.00 -0.302 N +ATOM 204 CA LYS A 26 3.065 16.300 6.380 0.00 0.00 +0.099 C +ATOM 205 C LYS A 26 1.758 15.844 7.091 0.00 0.00 +0.234 C +ATOM 206 O LYS A 26 1.718 15.782 8.331 0.00 0.00 -0.274 OA +ATOM 207 CB LYS A 26 3.178 17.824 6.460 0.00 0.00 -0.026 C +ATOM 208 CG LYS A 26 4.490 18.387 5.962 0.00 0.00 -0.053 C +ATOM 209 CD LYS A 26 4.440 19.885 5.963 0.00 0.00 -0.069 C +ATOM 210 CE LYS A 26 5.821 20.510 5.667 0.00 0.00 -0.096 C +ATOM 211 NZ LYS A 26 6.693 20.731 6.867 0.00 0.00 +0.378 N +ATOM 212 N GLU A 27 0.715 15.528 6.307 0.00 0.00 -0.302 N +ATOM 213 CA GLU A 27 -0.612 15.223 6.858 0.00 0.00 +0.100 C +ATOM 214 C GLU A 27 -0.658 14.045 7.848 0.00 0.00 +0.234 C +ATOM 215 O GLU A 27 -1.556 13.976 8.715 0.00 0.00 -0.274 OA +ATOM 216 CB GLU A 27 -1.641 15.036 5.756 0.00 0.00 -0.016 C +ATOM 217 CG GLU A 27 -1.533 13.687 5.111 0.00 0.00 +0.051 C +ATOM 218 CD GLU A 27 -2.442 13.533 3.918 0.00 0.00 +0.356 C +ATOM 219 OE1 GLU A 27 -2.797 14.532 3.287 0.00 0.00 -0.246 OA +ATOM 220 OE2 GLU A 27 -2.808 12.389 3.640 0.00 0.00 -0.246 OA +ATOM 221 N ILE A 28 0.300 13.130 7.728 0.00 0.00 -0.302 N +ATOM 222 CA ILE A 28 0.392 11.995 8.652 0.00 0.00 +0.102 C +ATOM 223 C ILE A 28 0.597 12.362 10.173 0.00 0.00 +0.234 C +ATOM 224 O ILE A 28 0.564 11.499 11.034 0.00 0.00 -0.274 OA +ATOM 225 CB ILE A 28 1.449 10.918 8.140 0.00 0.00 -0.017 C +ATOM 226 CG1 ILE A 28 2.904 11.412 8.250 0.00 0.00 -0.051 C +ATOM 227 CG2 ILE A 28 1.186 10.524 6.690 0.00 0.00 -0.060 C +ATOM 228 CD1 ILE A 28 3.571 11.296 9.628 0.00 0.00 -0.065 C +ATOM 229 N PHE A 29 0.833 13.630 10.492 0.00 0.00 -0.302 N +ATOM 230 CA PHE A 29 1.009 14.062 11.877 0.00 0.00 +0.103 C +ATOM 231 C PHE A 29 -0.301 13.763 12.655 0.00 0.00 +0.234 C +ATOM 232 O PHE A 29 -0.278 13.532 13.850 0.00 0.00 -0.274 OA +ATOM 233 CB PHE A 29 1.366 15.572 11.951 0.00 0.00 -0.001 C +ATOM 234 CG PHE A 29 0.136 16.493 11.879 0.00 0.00 -0.045 A +ATOM 235 CD1 PHE A 29 -0.310 16.990 10.641 0.00 0.00 -0.059 A +ATOM 236 CD2 PHE A 29 -0.626 16.783 13.017 0.00 0.00 -0.059 A +ATOM 237 CE1 PHE A 29 -1.488 17.774 10.535 0.00 0.00 -0.062 A +ATOM 238 CE2 PHE A 29 -1.791 17.596 12.895 0.00 0.00 -0.062 A +ATOM 239 CZ PHE A 29 -2.201 18.082 11.644 0.00 0.00 -0.062 A +ATOM 240 N LEU A 30 -1.446 13.807 11.974 0.00 0.00 -0.302 N +ATOM 241 CA LEU A 30 -2.721 13.738 12.696 0.00 0.00 +0.100 C +ATOM 242 C LEU A 30 -3.029 12.297 13.127 0.00 0.00 +0.234 C +ATOM 243 O LEU A 30 -3.389 12.065 14.288 0.00 0.00 -0.274 OA +ATOM 244 CB LEU A 30 -3.864 14.393 11.901 0.00 0.00 -0.024 C +ATOM 245 CG LEU A 30 -5.200 14.499 12.659 0.00 0.00 -0.045 C +ATOM 246 CD1 LEU A 30 -5.095 15.445 13.762 0.00 0.00 -0.063 C +ATOM 247 CD2 LEU A 30 -6.339 14.886 11.728 0.00 0.00 -0.063 C +ATOM 248 N ARG A 31 -2.823 11.315 12.251 0.00 0.00 -0.302 N +ATOM 249 CA ARG A 31 -2.985 9.939 12.694 0.00 0.00 +0.099 C +ATOM 250 C ARG A 31 -2.009 9.537 13.797 0.00 0.00 +0.234 C +ATOM 251 O ARG A 31 -2.341 8.640 14.586 0.00 0.00 -0.274 OA +ATOM 252 CB ARG A 31 -2.901 8.927 11.557 0.00 0.00 -0.024 C +ATOM 253 CG ARG A 31 -1.563 8.834 10.948 0.00 0.00 -0.033 C +ATOM 254 CD ARG A 31 -1.055 7.401 10.651 0.00 0.00 +0.018 C +ATOM 255 NE ARG A 31 0.290 7.541 10.087 0.00 0.00 -0.358 N +ATOM 256 CZ ARG A 31 0.655 7.138 8.868 0.00 0.00 +0.166 C +ATOM 257 NH1 ARG A 31 -0.217 6.541 8.063 0.00 0.00 -0.372 N +ATOM 258 NH2 ARG A 31 1.902 7.340 8.454 0.00 0.00 -0.372 N +ATOM 259 N GLU A 32 -0.852 10.203 13.897 0.00 0.00 -0.302 N +ATOM 260 CA GLU A 32 0.129 9.848 14.923 0.00 0.00 +0.100 C +ATOM 261 C GLU A 32 -0.405 10.290 16.287 0.00 0.00 +0.234 C +ATOM 262 O GLU A 32 -0.351 9.546 17.266 0.00 0.00 -0.274 OA +ATOM 263 CB GLU A 32 1.507 10.509 14.663 0.00 0.00 -0.016 C +ATOM 264 CG GLU A 32 2.327 10.017 13.438 0.00 0.00 +0.051 C +ATOM 265 CD GLU A 32 2.387 8.486 13.301 0.00 0.00 +0.356 C +ATOM 266 OE1 GLU A 32 2.544 7.847 14.341 0.00 0.00 -0.246 OA +ATOM 267 OE2 GLU A 32 2.264 7.922 12.168 0.00 0.00 -0.246 OA +ATOM 268 N LEU A 33 -0.922 11.526 16.332 0.00 0.00 -0.302 N +ATOM 269 CA LEU A 33 -1.556 12.088 17.547 0.00 0.00 +0.100 C +ATOM 270 C LEU A 33 -2.821 11.369 18.009 0.00 0.00 +0.234 C +ATOM 271 O LEU A 33 -2.902 10.967 19.157 0.00 0.00 -0.274 OA +ATOM 272 CB LEU A 33 -1.777 13.599 17.385 0.00 0.00 -0.024 C +ATOM 273 CG LEU A 33 -0.510 14.392 17.026 0.00 0.00 -0.045 C +ATOM 274 CD1 LEU A 33 -0.898 15.859 16.885 0.00 0.00 -0.063 C +ATOM 275 CD2 LEU A 33 0.650 14.227 18.009 0.00 0.00 -0.063 C +ATOM 276 N ILE A 34 -3.775 11.165 17.110 0.00 0.00 -0.302 N +ATOM 277 CA ILE A 34 -4.971 10.325 17.339 0.00 0.00 +0.102 C +ATOM 278 C ILE A 34 -4.709 8.864 17.828 0.00 0.00 +0.234 C +ATOM 279 O ILE A 34 -5.429 8.315 18.700 0.00 0.00 -0.274 OA +ATOM 280 CB ILE A 34 -5.811 10.303 16.021 0.00 0.00 -0.017 C +ATOM 281 CG1 ILE A 34 -6.432 11.676 15.749 0.00 0.00 -0.051 C +ATOM 282 CG2 ILE A 34 -6.862 9.155 16.034 0.00 0.00 -0.060 C +ATOM 283 CD1 ILE A 34 -7.205 11.803 14.440 0.00 0.00 -0.065 C +ATOM 284 N SER A 35 -3.707 8.236 17.252 0.00 0.00 -0.301 N +ATOM 285 CA SER A 35 -3.272 6.930 17.657 0.00 0.00 +0.123 C +ATOM 286 C SER A 35 -2.625 6.951 19.070 0.00 0.00 +0.236 C +ATOM 287 O SER A 35 -2.867 6.028 19.873 0.00 0.00 -0.274 OA +ATOM 288 CB SER A 35 -2.318 6.388 16.587 0.00 0.00 +0.071 C +ATOM 289 OG SER A 35 -1.198 5.792 17.193 0.00 0.00 -0.393 OA +ATOM 290 N ASN A 36 -1.826 7.992 19.374 0.00 0.00 -0.302 N +ATOM 291 CA ASN A 36 -1.395 8.242 20.762 0.00 0.00 +0.108 C +ATOM 292 C ASN A 36 -2.566 8.364 21.757 0.00 0.00 +0.234 C +ATOM 293 O ASN A 36 -2.550 7.762 22.810 0.00 0.00 -0.274 OA +ATOM 294 CB ASN A 36 -0.500 9.491 20.841 0.00 0.00 +0.051 C +ATOM 295 CG ASN A 36 0.891 9.265 20.218 0.00 0.00 +0.213 C +ATOM 296 OD1 ASN A 36 1.250 8.116 19.865 0.00 0.00 -0.276 OA +ATOM 297 ND2 ASN A 36 1.685 10.358 20.090 0.00 0.00 -0.329 N +ATOM 298 N SER A 37 -3.580 9.144 21.406 0.00 0.00 -0.301 N +ATOM 299 CA SER A 37 -4.797 9.279 22.154 0.00 0.00 +0.123 C +ATOM 300 C SER A 37 -5.543 7.940 22.354 0.00 0.00 +0.236 C +ATOM 301 O SER A 37 -5.945 7.619 23.468 0.00 0.00 -0.274 OA +ATOM 302 CB SER A 37 -5.684 10.259 21.403 0.00 0.00 +0.071 C +ATOM 303 OG SER A 37 -5.207 11.547 21.613 0.00 0.00 -0.393 OA +ATOM 304 N SER A 38 -5.749 7.202 21.266 0.00 0.00 -0.300 N +ATOM 305 CA SER A 38 -6.338 5.877 21.268 0.00 0.00 +0.123 C +ATOM 306 C SER A 38 -5.567 4.922 22.175 0.00 0.00 +0.236 C +ATOM 307 O SER A 38 -6.164 4.202 22.948 0.00 0.00 -0.274 OA +ATOM 308 CB SER A 38 -6.444 5.328 19.826 0.00 0.00 +0.071 C +ATOM 309 OG SER A 38 -6.985 3.994 19.781 0.00 0.00 -0.393 OA +ATOM 310 N ASP A 39 -4.242 4.886 22.090 0.00 0.00 -0.302 N +ATOM 311 CA ASP A 39 -3.447 4.116 23.052 0.00 0.00 +0.110 C +ATOM 312 C ASP A 39 -3.713 4.503 24.540 0.00 0.00 +0.234 C +ATOM 313 O ASP A 39 -3.917 3.642 25.404 0.00 0.00 -0.274 OA +ATOM 314 CB ASP A 39 -1.972 4.306 22.744 0.00 0.00 +0.076 C +ATOM 315 CG ASP A 39 -1.566 3.687 21.438 0.00 0.00 +0.358 C +ATOM 316 OD1 ASP A 39 -2.328 2.897 20.875 0.00 0.00 -0.246 OA +ATOM 317 OD2 ASP A 39 -0.471 3.918 20.908 0.00 0.00 -0.246 OA +ATOM 318 N ALA A 40 -3.727 5.804 24.805 0.00 0.00 -0.303 N +ATOM 319 CA ALA A 40 -4.021 6.378 26.112 0.00 0.00 +0.097 C +ATOM 320 C ALA A 40 -5.445 6.110 26.693 0.00 0.00 +0.234 C +ATOM 321 O ALA A 40 -5.638 6.045 27.929 0.00 0.00 -0.274 OA +ATOM 322 CB ALA A 40 -3.732 7.859 26.069 0.00 0.00 -0.038 C +ATOM 323 N LEU A 41 -6.416 5.961 25.803 0.00 0.00 -0.302 N +ATOM 324 CA LEU A 41 -7.785 5.658 26.178 0.00 0.00 +0.100 C +ATOM 325 C LEU A 41 -7.917 4.150 26.427 0.00 0.00 +0.234 C +ATOM 326 O LEU A 41 -8.601 3.745 27.357 0.00 0.00 -0.274 OA +ATOM 327 CB LEU A 41 -8.710 6.096 25.052 0.00 0.00 -0.024 C +ATOM 328 CG LEU A 41 -8.911 7.598 24.938 0.00 0.00 -0.045 C +ATOM 329 CD1 LEU A 41 -9.420 7.876 23.563 0.00 0.00 -0.063 C +ATOM 330 CD2 LEU A 41 -9.911 8.022 25.990 0.00 0.00 -0.063 C +ATOM 331 N ASP A 42 -7.222 3.331 25.618 0.00 0.00 -0.302 N +ATOM 332 CA ASP A 42 -7.119 1.872 25.872 0.00 0.00 +0.110 C +ATOM 333 C ASP A 42 -6.546 1.602 27.285 0.00 0.00 +0.234 C +ATOM 334 O ASP A 42 -6.987 0.664 27.989 0.00 0.00 -0.274 OA +ATOM 335 CB ASP A 42 -6.171 1.173 24.892 0.00 0.00 +0.076 C +ATOM 336 CG ASP A 42 -6.735 1.041 23.489 0.00 0.00 +0.358 C +ATOM 337 OD1 ASP A 42 -7.947 1.312 23.221 0.00 0.00 -0.246 OA +ATOM 338 OD2 ASP A 42 -5.970 0.689 22.578 0.00 0.00 -0.246 OA +ATOM 339 N LYS A 43 -5.513 2.377 27.645 0.00 0.00 -0.302 N +ATOM 340 CA LYS A 43 -4.815 2.171 28.915 0.00 0.00 +0.099 C +ATOM 341 C LYS A 43 -5.720 2.429 30.103 0.00 0.00 +0.234 C +ATOM 342 O LYS A 43 -5.817 1.615 31.005 0.00 0.00 -0.274 OA +ATOM 343 CB LYS A 43 -3.560 3.044 28.997 0.00 0.00 -0.026 C +ATOM 344 CG LYS A 43 -2.589 2.486 30.007 0.00 0.00 -0.053 C +ATOM 345 CD LYS A 43 -1.189 3.106 29.938 0.00 0.00 -0.069 C +ATOM 346 CE LYS A 43 -0.368 2.602 31.139 0.00 0.00 -0.096 C +ATOM 347 NZ LYS A 43 1.037 3.136 31.258 0.00 0.00 +0.378 N +ATOM 348 N ILE A 44 -6.376 3.574 30.112 0.00 0.00 -0.302 N +ATOM 349 CA ILE A 44 -7.287 3.883 31.190 0.00 0.00 +0.102 C +ATOM 350 C ILE A 44 -8.453 2.877 31.275 0.00 0.00 +0.234 C +ATOM 351 O ILE A 44 -8.777 2.385 32.386 0.00 0.00 -0.274 OA +ATOM 352 CB ILE A 44 -7.722 5.421 31.197 0.00 0.00 -0.017 C +ATOM 353 CG1 ILE A 44 -8.337 5.815 32.553 0.00 0.00 -0.051 C +ATOM 354 CG2 ILE A 44 -8.685 5.786 30.068 0.00 0.00 -0.060 C +ATOM 355 CD1 ILE A 44 -7.574 5.357 33.801 0.00 0.00 -0.065 C +ATOM 356 N ARG A 45 -9.032 2.527 30.124 0.00 0.00 -0.302 N +ATOM 357 CA ARG A 45 -10.097 1.529 30.087 0.00 0.00 +0.099 C +ATOM 358 C ARG A 45 -9.602 0.196 30.711 0.00 0.00 +0.234 C +ATOM 359 O ARG A 45 -10.274 -0.413 31.567 0.00 0.00 -0.274 OA +ATOM 360 CB ARG A 45 -10.552 1.315 28.658 0.00 0.00 -0.024 C +ATOM 361 CG ARG A 45 -11.722 0.353 28.529 0.00 0.00 -0.033 C +ATOM 362 CD ARG A 45 -12.198 0.189 27.099 0.00 0.00 +0.018 C +ATOM 363 NE ARG A 45 -11.154 -0.386 26.240 0.00 0.00 -0.358 N +ATOM 364 CZ ARG A 45 -11.172 -0.384 24.901 0.00 0.00 +0.166 C +ATOM 365 NH1 ARG A 45 -12.199 0.177 24.252 0.00 0.00 -0.372 N +ATOM 366 NH2 ARG A 45 -10.159 -0.950 24.218 0.00 0.00 -0.372 N +ATOM 367 N TYR A 46 -8.427 -0.260 30.308 0.00 0.00 -0.302 N +ATOM 368 CA TYR A 46 -7.885 -1.484 30.877 0.00 0.00 +0.103 C +ATOM 369 C TYR A 46 -7.650 -1.406 32.400 0.00 0.00 +0.234 C +ATOM 370 O TYR A 46 -8.094 -2.280 33.156 0.00 0.00 -0.274 OA +ATOM 371 CB TYR A 46 -6.598 -1.853 30.156 0.00 0.00 -0.001 C +ATOM 372 CG TYR A 46 -5.886 -3.029 30.778 0.00 0.00 -0.045 A +ATOM 373 CD1 TYR A 46 -6.355 -4.321 30.572 0.00 0.00 -0.055 A +ATOM 374 CD2 TYR A 46 -4.747 -2.840 31.599 0.00 0.00 -0.055 A +ATOM 375 CE1 TYR A 46 -5.713 -5.403 31.117 0.00 0.00 -0.020 A +ATOM 376 CE2 TYR A 46 -4.087 -3.936 32.177 0.00 0.00 -0.020 A +ATOM 377 CZ TYR A 46 -4.585 -5.218 31.927 0.00 0.00 +0.117 A +ATOM 378 OH TYR A 46 -3.959 -6.352 32.452 0.00 0.00 -0.507 OA +ATOM 379 N GLU A 47 -6.968 -0.354 32.843 0.00 0.00 -0.302 N +ATOM 380 CA GLU A 47 -6.749 -0.131 34.262 0.00 0.00 +0.100 C +ATOM 381 C GLU A 47 -8.031 -0.038 35.116 0.00 0.00 +0.234 C +ATOM 382 O GLU A 47 -8.022 -0.390 36.300 0.00 0.00 -0.274 OA +ATOM 383 CB GLU A 47 -5.922 1.131 34.457 0.00 0.00 -0.016 C +ATOM 384 CG GLU A 47 -4.425 0.900 34.521 0.00 0.00 +0.051 C +ATOM 385 CD GLU A 47 -3.635 2.173 34.808 0.00 0.00 +0.356 C +ATOM 386 OE1 GLU A 47 -4.122 3.018 35.589 0.00 0.00 -0.246 OA +ATOM 387 OE2 GLU A 47 -2.510 2.345 34.248 0.00 0.00 -0.246 OA +ATOM 388 N SER A 48 -9.132 0.416 34.522 0.00 0.00 -0.301 N +ATOM 389 CA SER A 48 -10.392 0.562 35.280 0.00 0.00 +0.123 C +ATOM 390 C SER A 48 -11.178 -0.722 35.511 0.00 0.00 +0.236 C +ATOM 391 O SER A 48 -12.075 -0.743 36.363 0.00 0.00 -0.274 OA +ATOM 392 CB SER A 48 -11.310 1.578 34.645 0.00 0.00 +0.071 C +ATOM 393 OG SER A 48 -11.722 1.114 33.357 0.00 0.00 -0.393 OA +ATOM 394 N LEU A 49 -10.849 -1.775 34.756 0.00 0.00 -0.302 N +ATOM 395 CA LEU A 49 -11.424 -3.108 34.964 0.00 0.00 +0.100 C +ATOM 396 C LEU A 49 -11.062 -3.661 36.325 0.00 0.00 +0.234 C +ATOM 397 O LEU A 49 -11.905 -4.241 36.996 0.00 0.00 -0.274 OA +ATOM 398 CB LEU A 49 -10.945 -4.074 33.896 0.00 0.00 -0.024 C +ATOM 399 CG LEU A 49 -11.345 -3.651 32.510 0.00 0.00 -0.045 C +ATOM 400 CD1 LEU A 49 -10.838 -4.689 31.548 0.00 0.00 -0.063 C +ATOM 401 CD2 LEU A 49 -12.867 -3.536 32.508 0.00 0.00 -0.063 C +ATOM 402 N THR A 50 -9.817 -3.469 36.739 0.00 0.00 -0.300 N +ATOM 403 CA THR A 50 -9.399 -3.894 38.063 0.00 0.00 +0.125 C +ATOM 404 C THR A 50 -9.380 -2.751 39.059 0.00 0.00 +0.236 C +ATOM 405 O THR A 50 -8.930 -2.922 40.180 0.00 0.00 -0.274 OA +ATOM 406 CB THR A 50 -8.017 -4.538 38.018 0.00 0.00 +0.079 C +ATOM 407 OG1 THR A 50 -7.125 -3.663 37.318 0.00 0.00 -0.390 OA +ATOM 408 CG2 THR A 50 -8.022 -5.846 37.201 0.00 0.00 -0.037 C +ATOM 409 N ASP A 51 -9.846 -1.574 38.667 0.00 0.00 -0.302 N +ATOM 410 CA ASP A 51 -9.965 -0.449 39.614 0.00 0.00 +0.110 C +ATOM 411 C ASP A 51 -10.981 0.576 39.125 0.00 0.00 +0.237 C +ATOM 412 O ASP A 51 -10.610 1.625 38.607 0.00 0.00 -0.274 OA +ATOM 413 CB ASP A 51 -8.612 0.226 39.876 0.00 0.00 +0.076 C +ATOM 414 CG ASP A 51 -8.668 1.184 41.037 0.00 0.00 +0.358 C +ATOM 415 OD1 ASP A 51 -9.812 1.476 41.484 0.00 0.00 -0.246 OA +ATOM 416 OD2 ASP A 51 -7.632 1.680 41.581 0.00 0.00 -0.246 OA +ATOM 417 N PRO A 52 -12.266 0.261 39.270 0.00 0.00 -0.288 N +ATOM 418 CA PRO A 52 -13.334 1.164 38.818 0.00 0.00 +0.102 C +ATOM 419 C PRO A 52 -13.210 2.634 39.295 0.00 0.00 +0.234 C +ATOM 420 O PRO A 52 -13.799 3.512 38.647 0.00 0.00 -0.274 OA +ATOM 421 CB PRO A 52 -14.600 0.476 39.366 0.00 0.00 -0.024 C +ATOM 422 CG PRO A 52 -14.242 -0.975 39.240 0.00 0.00 -0.035 C +ATOM 423 CD PRO A 52 -12.822 -0.984 39.835 0.00 0.00 +0.016 C +ATOM 424 N SER A 53 -12.458 2.895 40.374 0.00 0.00 -0.301 N +ATOM 425 CA SER A 53 -12.327 4.272 40.893 0.00 0.00 +0.123 C +ATOM 426 C SER A 53 -11.469 5.186 39.986 0.00 0.00 +0.236 C +ATOM 427 O SER A 53 -11.565 6.414 40.037 0.00 0.00 -0.274 OA +ATOM 428 CB SER A 53 -11.841 4.290 42.345 0.00 0.00 +0.071 C +ATOM 429 OG SER A 53 -10.440 4.092 42.438 0.00 0.00 -0.393 OA +ATOM 430 N LYS A 54 -10.661 4.562 39.135 0.00 0.00 -0.302 N +ATOM 431 CA LYS A 54 -9.876 5.253 38.109 0.00 0.00 +0.099 C +ATOM 432 C LYS A 54 -10.709 6.073 37.121 0.00 0.00 +0.234 C +ATOM 433 O LYS A 54 -10.176 6.995 36.493 0.00 0.00 -0.274 OA +ATOM 434 CB LYS A 54 -8.962 4.268 37.379 0.00 0.00 -0.026 C +ATOM 435 CG LYS A 54 -7.660 4.136 38.129 0.00 0.00 -0.053 C +ATOM 436 CD LYS A 54 -6.901 2.887 37.843 0.00 0.00 -0.069 C +ATOM 437 CE LYS A 54 -5.696 2.915 38.737 0.00 0.00 -0.096 C +ATOM 438 NZ LYS A 54 -4.705 2.022 38.152 0.00 0.00 +0.378 N +ATOM 439 N LEU A 55 -12.000 5.757 36.996 0.00 0.00 -0.302 N +ATOM 440 CA LEU A 55 -12.895 6.543 36.129 0.00 0.00 +0.100 C +ATOM 441 C LEU A 55 -13.701 7.659 36.858 0.00 0.00 +0.234 C +ATOM 442 O LEU A 55 -14.513 8.343 36.234 0.00 0.00 -0.274 OA +ATOM 443 CB LEU A 55 -13.822 5.629 35.319 0.00 0.00 -0.024 C +ATOM 444 CG LEU A 55 -13.137 4.848 34.202 0.00 0.00 -0.045 C +ATOM 445 CD1 LEU A 55 -14.137 3.880 33.503 0.00 0.00 -0.063 C +ATOM 446 CD2 LEU A 55 -12.466 5.773 33.200 0.00 0.00 -0.063 C +ATOM 447 N ASP A 56 -13.462 7.836 38.163 0.00 0.00 -0.302 N +ATOM 448 CA ASP A 56 -14.099 8.938 38.897 0.00 0.00 +0.110 C +ATOM 449 C ASP A 56 -13.715 10.304 38.343 0.00 0.00 +0.235 C +ATOM 450 O ASP A 56 -14.393 11.297 38.605 0.00 0.00 -0.274 OA +ATOM 451 CB ASP A 56 -13.738 8.920 40.362 0.00 0.00 +0.076 C +ATOM 452 CG ASP A 56 -14.237 7.699 41.077 0.00 0.00 +0.358 C +ATOM 453 OD1 ASP A 56 -15.131 6.967 40.566 0.00 0.00 -0.246 OA +ATOM 454 OD2 ASP A 56 -13.760 7.404 42.187 0.00 0.00 -0.246 OA +ATOM 455 N SER A 57 -12.600 10.355 37.624 0.00 0.00 -0.301 N +ATOM 456 CA SER A 57 -12.159 11.609 36.983 0.00 0.00 +0.123 C +ATOM 457 C SER A 57 -12.871 11.830 35.622 0.00 0.00 +0.236 C +ATOM 458 O SER A 57 -12.652 12.857 34.954 0.00 0.00 -0.274 OA +ATOM 459 CB SER A 57 -10.631 11.640 36.849 0.00 0.00 +0.071 C +ATOM 460 OG SER A 57 -10.116 10.387 36.435 0.00 0.00 -0.393 OA +ATOM 461 N GLY A 58 -13.720 10.866 35.242 0.00 0.00 -0.305 N +ATOM 462 CA GLY A 58 -14.561 10.975 34.068 0.00 0.00 +0.088 C +ATOM 463 C GLY A 58 -14.724 9.649 33.343 0.00 0.00 +0.231 C +ATOM 464 O GLY A 58 -13.729 8.997 33.001 0.00 0.00 -0.274 OA +ATOM 465 N LYS A 59 -15.973 9.233 33.123 0.00 0.00 -0.303 N +ATOM 466 CA LYS A 59 -16.242 7.951 32.451 0.00 0.00 +0.099 C +ATOM 467 C LYS A 59 -16.060 7.989 30.927 0.00 0.00 +0.234 C +ATOM 468 O LYS A 59 -15.782 6.963 30.322 0.00 0.00 -0.274 OA +ATOM 469 CB LYS A 59 -17.657 7.426 32.777 0.00 0.00 -0.026 C +ATOM 470 CG LYS A 59 -17.943 7.063 34.268 0.00 0.00 -0.053 C +ATOM 471 CD LYS A 59 -18.064 5.520 34.498 0.00 0.00 -0.069 C +ATOM 472 CE LYS A 59 -17.970 5.143 36.004 0.00 0.00 -0.096 C +ATOM 473 NZ LYS A 59 -17.029 3.997 36.315 0.00 0.00 +0.378 N +ATOM 474 N GLU A 60 -16.267 9.156 30.305 0.00 0.00 -0.302 N +ATOM 475 CA GLU A 60 -16.387 9.240 28.835 0.00 0.00 +0.100 C +ATOM 476 C GLU A 60 -15.010 9.097 28.175 0.00 0.00 +0.234 C +ATOM 477 O GLU A 60 -14.088 9.788 28.544 0.00 0.00 -0.274 OA +ATOM 478 CB GLU A 60 -17.049 10.557 28.379 0.00 0.00 -0.016 C +ATOM 479 CG GLU A 60 -18.508 10.756 28.802 0.00 0.00 +0.051 C +ATOM 480 CD GLU A 60 -18.671 11.494 30.122 0.00 0.00 +0.356 C +ATOM 481 OE1 GLU A 60 -17.651 11.856 30.769 0.00 0.00 -0.246 OA +ATOM 482 OE2 GLU A 60 -19.841 11.714 30.512 0.00 0.00 -0.246 OA +ATOM 483 N LEU A 61 -14.885 8.184 27.219 0.00 0.00 -0.302 N +ATOM 484 CA LEU A 61 -13.623 7.925 26.538 0.00 0.00 +0.100 C +ATOM 485 C LEU A 61 -13.737 8.359 25.086 0.00 0.00 +0.234 C +ATOM 486 O LEU A 61 -14.388 7.698 24.269 0.00 0.00 -0.274 OA +ATOM 487 CB LEU A 61 -13.254 6.440 26.650 0.00 0.00 -0.024 C +ATOM 488 CG LEU A 61 -13.163 5.879 28.078 0.00 0.00 -0.045 C +ATOM 489 CD1 LEU A 61 -12.631 4.438 28.084 0.00 0.00 -0.063 C +ATOM 490 CD2 LEU A 61 -12.295 6.784 28.907 0.00 0.00 -0.063 C +ATOM 491 N HIS A 62 -13.110 9.469 24.755 0.00 0.00 -0.302 N +ATOM 492 CA HIS A 62 -13.318 10.064 23.436 0.00 0.00 +0.105 C +ATOM 493 C HIS A 62 -12.158 10.958 23.070 0.00 0.00 +0.234 C +ATOM 494 O HIS A 62 -11.280 11.187 23.900 0.00 0.00 -0.274 OA +ATOM 495 CB HIS A 62 -14.638 10.859 23.377 0.00 0.00 +0.016 C +ATOM 496 CG HIS A 62 -14.659 12.084 24.252 0.00 0.00 +0.038 A +ATOM 497 ND1 HIS A 62 -15.382 12.154 25.425 0.00 0.00 -0.348 N +ATOM 498 CD2 HIS A 62 -14.055 13.288 24.120 0.00 0.00 +0.048 A +ATOM 499 CE1 HIS A 62 -15.226 13.346 25.968 0.00 0.00 +0.094 A +ATOM 500 NE2 HIS A 62 -14.412 14.048 25.205 0.00 0.00 -0.244 N +ATOM 501 N ILE A 63 -12.183 11.404 21.804 0.00 0.00 -0.302 N +ATOM 502 CA ILE A 63 -11.198 12.268 21.135 0.00 0.00 +0.102 C +ATOM 503 C ILE A 63 -11.940 13.434 20.447 0.00 0.00 +0.234 C +ATOM 504 O ILE A 63 -12.913 13.210 19.702 0.00 0.00 -0.274 OA +ATOM 505 CB ILE A 63 -10.390 11.480 20.069 0.00 0.00 -0.017 C +ATOM 506 CG1 ILE A 63 -9.774 10.231 20.682 0.00 0.00 -0.051 C +ATOM 507 CG2 ILE A 63 -9.306 12.413 19.399 0.00 0.00 -0.060 C +ATOM 508 CD1 ILE A 63 -8.808 9.494 19.751 0.00 0.00 -0.065 C +ATOM 509 N ASN A 64 -11.485 14.664 20.709 0.00 0.00 -0.302 N +ATOM 510 CA ASN A 64 -11.982 15.892 20.057 0.00 0.00 +0.108 C +ATOM 511 C ASN A 64 -10.856 16.530 19.254 0.00 0.00 +0.234 C +ATOM 512 O ASN A 64 -9.712 16.578 19.736 0.00 0.00 -0.274 OA +ATOM 513 CB ASN A 64 -12.489 16.908 21.102 0.00 0.00 +0.051 C +ATOM 514 CG ASN A 64 -13.711 16.388 21.892 0.00 0.00 +0.213 C +ATOM 515 OD1 ASN A 64 -13.930 16.755 23.067 0.00 0.00 -0.276 OA +ATOM 516 ND2 ASN A 64 -14.531 15.563 21.238 0.00 0.00 -0.329 N +ATOM 517 N LEU A 65 -11.173 16.925 18.020 0.00 0.00 -0.302 N +ATOM 518 CA LEU A 65 -10.290 17.741 17.181 0.00 0.00 +0.100 C +ATOM 519 C LEU A 65 -10.841 19.134 17.086 0.00 0.00 +0.234 C +ATOM 520 O LEU A 65 -11.939 19.343 16.628 0.00 0.00 -0.274 OA +ATOM 521 CB LEU A 65 -10.071 17.132 15.781 0.00 0.00 -0.024 C +ATOM 522 CG LEU A 65 -9.792 15.629 15.767 0.00 0.00 -0.045 C +ATOM 523 CD1 LEU A 65 -9.898 15.086 14.356 0.00 0.00 -0.063 C +ATOM 524 CD2 LEU A 65 -8.468 15.282 16.425 0.00 0.00 -0.063 C +ATOM 525 N ILE A 66 -10.085 20.093 17.572 0.00 0.00 -0.302 N +ATOM 526 CA ILE A 66 -10.567 21.455 17.673 0.00 0.00 +0.102 C +ATOM 527 C ILE A 66 -9.667 22.425 16.918 0.00 0.00 +0.237 C +ATOM 528 O ILE A 66 -8.612 22.791 17.443 0.00 0.00 -0.274 OA +ATOM 529 CB ILE A 66 -10.654 21.915 19.155 0.00 0.00 -0.017 C +ATOM 530 CG1 ILE A 66 -11.371 20.871 20.002 0.00 0.00 -0.051 C +ATOM 531 CG2 ILE A 66 -11.338 23.371 19.262 0.00 0.00 -0.060 C +ATOM 532 CD1 ILE A 66 -11.437 21.238 21.430 0.00 0.00 -0.065 C +ATOM 533 N PRO A 67 -10.126 22.903 15.745 0.00 0.00 -0.288 N +ATOM 534 CA PRO A 67 -9.431 23.946 15.007 0.00 0.00 +0.102 C +ATOM 535 C PRO A 67 -9.836 25.338 15.508 0.00 0.00 +0.234 C +ATOM 536 O PRO A 67 -10.987 25.587 15.850 0.00 0.00 -0.274 OA +ATOM 537 CB PRO A 67 -9.958 23.749 13.567 0.00 0.00 -0.024 C +ATOM 538 CG PRO A 67 -11.246 23.110 13.712 0.00 0.00 -0.035 C +ATOM 539 CD PRO A 67 -11.376 22.523 15.065 0.00 0.00 +0.016 C +ATOM 540 N ASN A 68 -8.881 26.249 15.519 0.00 0.00 -0.302 N +ATOM 541 CA ASN A 68 -9.155 27.645 15.822 0.00 0.00 +0.108 C +ATOM 542 C ASN A 68 -8.323 28.591 14.965 0.00 0.00 +0.234 C +ATOM 543 O ASN A 68 -7.127 28.813 15.260 0.00 0.00 -0.274 OA +ATOM 544 CB ASN A 68 -8.912 27.967 17.283 0.00 0.00 +0.051 C +ATOM 545 CG ASN A 68 -9.417 29.374 17.651 0.00 0.00 +0.213 C +ATOM 546 OD1 ASN A 68 -9.060 30.353 17.010 0.00 0.00 -0.276 OA +ATOM 547 ND2 ASN A 68 -10.255 29.459 18.675 0.00 0.00 -0.329 N +ATOM 548 N LYS A 69 -8.972 29.185 13.951 0.00 0.00 -0.302 N +ATOM 549 CA LYS A 69 -8.268 30.013 12.955 0.00 0.00 +0.099 C +ATOM 550 C LYS A 69 -7.704 31.248 13.591 0.00 0.00 +0.234 C +ATOM 551 O LYS A 69 -6.645 31.712 13.194 0.00 0.00 -0.274 OA +ATOM 552 CB LYS A 69 -9.155 30.393 11.757 0.00 0.00 -0.026 C +ATOM 553 CG LYS A 69 -9.184 29.350 10.611 0.00 0.00 -0.053 C +ATOM 554 CD LYS A 69 -10.564 29.203 9.966 0.00 0.00 -0.069 C +ATOM 555 CE LYS A 69 -10.617 28.047 8.968 0.00 0.00 -0.096 C +ATOM 556 NZ LYS A 69 -10.127 28.466 7.603 0.00 0.00 +0.378 N +ATOM 557 N GLN A 70 -8.405 31.761 14.594 0.00 0.00 -0.302 N +ATOM 558 CA GLN A 70 -8.030 32.999 15.250 0.00 0.00 +0.100 C +ATOM 559 C GLN A 70 -6.741 32.870 16.076 0.00 0.00 +0.234 C +ATOM 560 O GLN A 70 -5.938 33.818 16.095 0.00 0.00 -0.274 OA +ATOM 561 CB GLN A 70 -9.191 33.552 16.094 0.00 0.00 -0.018 C +ATOM 562 CG GLN A 70 -8.828 34.813 16.938 0.00 0.00 +0.026 C +ATOM 563 CD GLN A 70 -10.051 35.563 17.516 0.00 0.00 +0.211 C +ATOM 564 OE1 GLN A 70 -11.154 34.993 17.665 0.00 0.00 -0.276 OA +ATOM 565 NE2 GLN A 70 -9.849 36.843 17.849 0.00 0.00 -0.329 N +ATOM 566 N ASP A 71 -6.534 31.733 16.757 0.00 0.00 -0.302 N +ATOM 567 CA ASP A 71 -5.255 31.500 17.432 0.00 0.00 +0.110 C +ATOM 568 C ASP A 71 -4.287 30.742 16.552 0.00 0.00 +0.234 C +ATOM 569 O ASP A 71 -3.134 30.577 16.949 0.00 0.00 -0.274 OA +ATOM 570 CB ASP A 71 -5.395 30.725 18.747 0.00 0.00 +0.076 C +ATOM 571 CG ASP A 71 -6.498 31.248 19.629 0.00 0.00 +0.358 C +ATOM 572 OD1 ASP A 71 -6.769 32.476 19.638 0.00 0.00 -0.246 OA +ATOM 573 OD2 ASP A 71 -7.149 30.479 20.357 0.00 0.00 -0.246 OA +ATOM 574 N ARG A 72 -4.767 30.270 15.392 0.00 0.00 -0.302 N +ATOM 575 CA ARG A 72 -4.039 29.371 14.499 0.00 0.00 +0.099 C +ATOM 576 C ARG A 72 -3.599 28.097 15.208 0.00 0.00 +0.234 C +ATOM 577 O ARG A 72 -2.431 27.764 15.190 0.00 0.00 -0.274 OA +ATOM 578 CB ARG A 72 -2.813 30.073 13.913 0.00 0.00 -0.024 C +ATOM 579 CG ARG A 72 -2.439 29.588 12.535 0.00 0.00 -0.033 C +ATOM 580 CD ARG A 72 -1.024 29.781 12.216 0.00 0.00 +0.018 C +ATOM 581 NE ARG A 72 -0.749 31.111 11.680 0.00 0.00 -0.358 N +ATOM 582 CZ ARG A 72 0.454 31.713 11.756 0.00 0.00 +0.166 C +ATOM 583 NH1 ARG A 72 1.503 31.117 12.350 0.00 0.00 -0.372 N +ATOM 584 NH2 ARG A 72 0.614 32.921 11.229 0.00 0.00 -0.372 N +ATOM 585 N THR A 73 -4.532 27.404 15.850 0.00 0.00 -0.300 N +ATOM 586 CA THR A 73 -4.198 26.208 16.584 0.00 0.00 +0.125 C +ATOM 587 C THR A 73 -5.071 25.080 16.134 0.00 0.00 +0.236 C +ATOM 588 O THR A 73 -6.222 25.298 15.786 0.00 0.00 -0.274 OA +ATOM 589 CB THR A 73 -4.362 26.385 18.114 0.00 0.00 +0.079 C +ATOM 590 OG1 THR A 73 -5.691 26.811 18.436 0.00 0.00 -0.390 OA +ATOM 591 CG2 THR A 73 -3.407 27.504 18.719 0.00 0.00 -0.037 C +ATOM 592 N LEU A 74 -4.511 23.877 16.144 0.00 0.00 -0.302 N +ATOM 593 CA LEU A 74 -5.302 22.663 16.097 0.00 0.00 +0.100 C +ATOM 594 C LEU A 74 -5.020 21.895 17.387 0.00 0.00 +0.234 C +ATOM 595 O LEU A 74 -3.863 21.645 17.743 0.00 0.00 -0.274 OA +ATOM 596 CB LEU A 74 -4.961 21.815 14.858 0.00 0.00 -0.024 C +ATOM 597 CG LEU A 74 -5.700 20.488 14.716 0.00 0.00 -0.045 C +ATOM 598 CD1 LEU A 74 -7.168 20.789 14.482 0.00 0.00 -0.063 C +ATOM 599 CD2 LEU A 74 -5.094 19.660 13.594 0.00 0.00 -0.063 C +ATOM 600 N THR A 75 -6.083 21.525 18.090 0.00 0.00 -0.300 N +ATOM 601 CA THR A 75 -5.952 20.884 19.378 0.00 0.00 +0.125 C +ATOM 602 C THR A 75 -6.561 19.516 19.292 0.00 0.00 +0.236 C +ATOM 603 O THR A 75 -7.641 19.328 18.711 0.00 0.00 -0.274 OA +ATOM 604 CB THR A 75 -6.609 21.730 20.448 0.00 0.00 +0.079 C +ATOM 605 OG1 THR A 75 -5.934 23.009 20.565 0.00 0.00 -0.390 OA +ATOM 606 CG2 THR A 75 -6.428 21.089 21.828 0.00 0.00 -0.037 C +ATOM 607 N ILE A 76 -5.802 18.553 19.790 0.00 0.00 -0.302 N +ATOM 608 CA ILE A 76 -6.188 17.123 19.840 0.00 0.00 +0.102 C +ATOM 609 C ILE A 76 -6.407 16.774 21.304 0.00 0.00 +0.234 C +ATOM 610 O ILE A 76 -5.451 16.667 22.082 0.00 0.00 -0.274 OA +ATOM 611 CB ILE A 76 -5.098 16.181 19.208 0.00 0.00 -0.017 C +ATOM 612 CG1 ILE A 76 -4.952 16.462 17.697 0.00 0.00 -0.051 C +ATOM 613 CG2 ILE A 76 -5.443 14.685 19.457 0.00 0.00 -0.060 C +ATOM 614 CD1 ILE A 76 -4.133 17.719 17.365 0.00 0.00 -0.065 C +ATOM 615 N VAL A 77 -7.684 16.619 21.634 0.00 0.00 -0.302 N +ATOM 616 CA VAL A 77 -8.151 16.358 22.994 0.00 0.00 +0.102 C +ATOM 617 C VAL A 77 -8.593 14.906 23.215 0.00 0.00 +0.234 C +ATOM 618 O VAL A 77 -9.399 14.341 22.432 0.00 0.00 -0.274 OA +ATOM 619 CB VAL A 77 -9.358 17.261 23.353 0.00 0.00 -0.020 C +ATOM 620 CG1 VAL A 77 -9.722 17.109 24.873 0.00 0.00 -0.061 C +ATOM 621 CG2 VAL A 77 -9.062 18.718 22.979 0.00 0.00 -0.061 C +ATOM 622 N ASP A 78 -8.130 14.323 24.328 0.00 0.00 -0.302 N +ATOM 623 CA ASP A 78 -8.598 12.987 24.702 0.00 0.00 +0.110 C +ATOM 624 C ASP A 78 -8.859 12.887 26.196 0.00 0.00 +0.235 C +ATOM 625 O ASP A 78 -8.323 13.688 26.973 0.00 0.00 -0.274 OA +ATOM 626 CB ASP A 78 -7.653 11.885 24.170 0.00 0.00 +0.076 C +ATOM 627 CG ASP A 78 -6.321 11.848 24.882 0.00 0.00 +0.358 C +ATOM 628 OD1 ASP A 78 -6.301 11.431 26.053 0.00 0.00 -0.246 OA +ATOM 629 OD2 ASP A 78 -5.250 12.211 24.343 0.00 0.00 -0.246 OA +ATOM 630 N THR A 79 -9.694 11.926 26.612 0.00 0.00 -0.300 N +ATOM 631 CA THR A 79 -9.865 11.653 28.074 0.00 0.00 +0.125 C +ATOM 632 C THR A 79 -9.213 10.336 28.485 0.00 0.00 +0.236 C +ATOM 633 O THR A 79 -9.776 9.534 29.275 0.00 0.00 -0.274 OA +ATOM 634 CB THR A 79 -11.336 11.624 28.404 0.00 0.00 +0.079 C +ATOM 635 OG1 THR A 79 -11.973 10.692 27.504 0.00 0.00 -0.390 OA +ATOM 636 CG2 THR A 79 -11.967 12.969 28.023 0.00 0.00 -0.037 C +ATOM 637 N GLY A 80 -8.019 10.121 27.934 0.00 0.00 -0.305 N +ATOM 638 CA GLY A 80 -7.232 8.922 28.183 0.00 0.00 +0.088 C +ATOM 639 C GLY A 80 -6.444 9.029 29.473 0.00 0.00 +0.231 C +ATOM 640 O GLY A 80 -6.666 9.931 30.276 0.00 0.00 -0.274 OA +ATOM 641 N ILE A 81 -5.501 8.125 29.677 0.00 0.00 -0.302 N +ATOM 642 CA ILE A 81 -4.841 8.026 30.981 0.00 0.00 +0.102 C +ATOM 643 C ILE A 81 -4.055 9.285 31.467 0.00 0.00 +0.234 C +ATOM 644 O ILE A 81 -3.865 9.484 32.669 0.00 0.00 -0.274 OA +ATOM 645 CB ILE A 81 -3.932 6.766 31.010 0.00 0.00 -0.017 C +ATOM 646 CG1 ILE A 81 -3.578 6.400 32.452 0.00 0.00 -0.051 C +ATOM 647 CG2 ILE A 81 -2.705 6.940 30.078 0.00 0.00 -0.060 C +ATOM 648 CD1 ILE A 81 -3.514 4.919 32.637 0.00 0.00 -0.065 C +ATOM 649 N GLY A 82 -3.592 10.108 30.530 0.00 0.00 -0.305 N +ATOM 650 CA GLY A 82 -2.804 11.268 30.882 0.00 0.00 +0.088 C +ATOM 651 C GLY A 82 -1.380 10.888 31.210 0.00 0.00 +0.231 C +ATOM 652 O GLY A 82 -0.982 9.715 31.168 0.00 0.00 -0.274 OA +ATOM 653 N MET A 83 -0.606 11.917 31.507 0.00 0.00 -0.303 N +ATOM 654 CA MET A 83 0.796 11.757 31.864 0.00 0.00 +0.100 C +ATOM 655 C MET A 83 1.130 12.458 33.188 0.00 0.00 +0.234 C +ATOM 656 O MET A 83 0.589 13.545 33.523 0.00 0.00 -0.274 OA +ATOM 657 CB MET A 83 1.692 12.283 30.735 0.00 0.00 -0.017 C +ATOM 658 CG MET A 83 1.514 11.608 29.411 0.00 0.00 -0.004 C +ATOM 659 SD MET A 83 2.323 12.442 28.046 0.00 0.00 -0.164 S +ATOM 660 CE MET A 83 1.031 13.622 27.487 0.00 0.00 -0.018 C +ATOM 661 N THR A 84 2.017 11.826 33.950 0.00 0.00 -0.300 N +ATOM 662 CA THR A 84 2.559 12.422 35.159 0.00 0.00 +0.125 C +ATOM 663 C THR A 84 3.748 13.343 34.874 0.00 0.00 +0.236 C +ATOM 664 O THR A 84 4.315 13.336 33.807 0.00 0.00 -0.274 OA +ATOM 665 CB THR A 84 3.029 11.333 36.098 0.00 0.00 +0.079 C +ATOM 666 OG1 THR A 84 4.060 10.569 35.443 0.00 0.00 -0.390 OA +ATOM 667 CG2 THR A 84 1.922 10.373 36.360 0.00 0.00 -0.037 C +ATOM 668 N LYS A 85 4.156 14.113 35.870 0.00 0.00 -0.302 N +ATOM 669 CA LYS A 85 5.352 14.949 35.737 0.00 0.00 +0.099 C +ATOM 670 C LYS A 85 6.595 14.147 35.351 0.00 0.00 +0.234 C +ATOM 671 O LYS A 85 7.406 14.598 34.515 0.00 0.00 -0.274 OA +ATOM 672 CB LYS A 85 5.615 15.698 37.037 0.00 0.00 -0.026 C +ATOM 673 CG LYS A 85 6.605 16.814 36.869 0.00 0.00 -0.053 C +ATOM 674 CD LYS A 85 6.949 17.449 38.166 0.00 0.00 -0.069 C +ATOM 675 CE LYS A 85 7.612 18.775 37.919 0.00 0.00 -0.096 C +ATOM 676 NZ LYS A 85 8.458 19.196 39.123 0.00 0.00 +0.378 N +ATOM 677 N ALA A 86 6.759 12.965 35.970 0.00 0.00 -0.303 N +ATOM 678 CA ALA A 86 7.930 12.114 35.642 0.00 0.00 +0.097 C +ATOM 679 C ALA A 86 7.895 11.615 34.195 0.00 0.00 +0.234 C +ATOM 680 O ALA A 86 8.939 11.452 33.558 0.00 0.00 -0.274 OA +ATOM 681 CB ALA A 86 8.074 10.940 36.625 0.00 0.00 -0.038 C +ATOM 682 N ASP A 87 6.692 11.390 33.663 0.00 0.00 -0.302 N +ATOM 683 CA ASP A 87 6.552 11.081 32.231 0.00 0.00 +0.110 C +ATOM 684 C ASP A 87 7.180 12.200 31.396 0.00 0.00 +0.234 C +ATOM 685 O ASP A 87 8.089 11.982 30.543 0.00 0.00 -0.274 OA +ATOM 686 CB ASP A 87 5.061 10.939 31.874 0.00 0.00 +0.076 C +ATOM 687 CG ASP A 87 4.483 9.533 32.222 0.00 0.00 +0.358 C +ATOM 688 OD1 ASP A 87 5.273 8.543 32.326 0.00 0.00 -0.246 OA +ATOM 689 OD2 ASP A 87 3.245 9.344 32.398 0.00 0.00 -0.246 OA +ATOM 690 N LEU A 88 6.673 13.409 31.676 0.00 0.00 -0.302 N +ATOM 691 CA LEU A 88 6.946 14.622 30.902 0.00 0.00 +0.100 C +ATOM 692 C LEU A 88 8.420 14.960 30.897 0.00 0.00 +0.234 C +ATOM 693 O LEU A 88 8.948 15.292 29.858 0.00 0.00 -0.274 OA +ATOM 694 CB LEU A 88 6.138 15.816 31.430 0.00 0.00 -0.024 C +ATOM 695 CG LEU A 88 4.643 15.846 31.222 0.00 0.00 -0.045 C +ATOM 696 CD1 LEU A 88 4.014 17.161 31.840 0.00 0.00 -0.063 C +ATOM 697 CD2 LEU A 88 4.295 15.610 29.705 0.00 0.00 -0.063 C +ATOM 698 N ILE A 89 9.058 14.875 32.068 0.00 0.00 -0.302 N +ATOM 699 CA ILE A 89 10.440 15.319 32.264 0.00 0.00 +0.102 C +ATOM 700 C ILE A 89 11.432 14.213 31.945 0.00 0.00 +0.234 C +ATOM 701 O ILE A 89 12.410 14.458 31.203 0.00 0.00 -0.274 OA +ATOM 702 CB ILE A 89 10.628 15.831 33.700 0.00 0.00 -0.017 C +ATOM 703 CG1 ILE A 89 9.816 17.117 33.872 0.00 0.00 -0.051 C +ATOM 704 CG2 ILE A 89 12.139 15.988 34.072 0.00 0.00 -0.060 C +ATOM 705 CD1 ILE A 89 9.688 17.565 35.260 0.00 0.00 -0.065 C +ATOM 706 N ASN A 90 11.182 13.003 32.476 0.00 0.00 -0.302 N +ATOM 707 CA ASN A 90 12.106 11.877 32.298 0.00 0.00 +0.108 C +ATOM 708 C ASN A 90 11.653 10.646 31.511 0.00 0.00 +0.234 C +ATOM 709 O ASN A 90 12.294 10.288 30.522 0.00 0.00 -0.274 OA +ATOM 710 CB ASN A 90 12.609 11.390 33.652 0.00 0.00 +0.051 C +ATOM 711 CG ASN A 90 13.436 12.415 34.338 0.00 0.00 +0.213 C +ATOM 712 OD1 ASN A 90 14.376 12.949 33.744 0.00 0.00 -0.276 OA +ATOM 713 ND2 ASN A 90 13.088 12.737 35.593 0.00 0.00 -0.329 N +ATOM 714 N ASN A 91 10.621 9.964 32.015 0.00 0.00 -0.302 N +ATOM 715 CA ASN A 91 10.245 8.619 31.540 0.00 0.00 +0.108 C +ATOM 716 C ASN A 91 10.113 8.512 30.046 0.00 0.00 +0.234 C +ATOM 717 O ASN A 91 10.662 7.604 29.443 0.00 0.00 -0.274 OA +ATOM 718 CB ASN A 91 8.903 8.135 32.100 0.00 0.00 +0.051 C +ATOM 719 CG ASN A 91 8.880 7.977 33.626 0.00 0.00 +0.213 C +ATOM 720 OD1 ASN A 91 9.928 7.898 34.299 0.00 0.00 -0.276 OA +ATOM 721 ND2 ASN A 91 7.640 7.886 34.181 0.00 0.00 -0.329 N +ATOM 722 N LEU A 92 9.359 9.438 29.457 0.00 0.00 -0.302 N +ATOM 723 CA LEU A 92 8.982 9.348 28.045 0.00 0.00 +0.100 C +ATOM 724 C LEU A 92 10.170 9.520 27.110 0.00 0.00 +0.234 C +ATOM 725 O LEU A 92 10.269 8.807 26.132 0.00 0.00 -0.274 OA +ATOM 726 CB LEU A 92 7.835 10.315 27.706 0.00 0.00 -0.024 C +ATOM 727 CG LEU A 92 6.515 9.975 28.395 0.00 0.00 -0.045 C +ATOM 728 CD1 LEU A 92 5.486 11.007 28.094 0.00 0.00 -0.063 C +ATOM 729 CD2 LEU A 92 6.011 8.589 27.995 0.00 0.00 -0.063 C +ATOM 730 N GLY A 93 11.053 10.476 27.422 0.00 0.00 -0.305 N +ATOM 731 CA GLY A 93 12.285 10.723 26.676 0.00 0.00 +0.088 C +ATOM 732 C GLY A 93 13.285 9.569 26.810 0.00 0.00 +0.231 C +ATOM 733 O GLY A 93 14.035 9.318 25.865 0.00 0.00 -0.274 OA +ATOM 734 N THR A 94 13.309 8.871 27.955 0.00 0.00 -0.301 N +ATOM 735 CA THR A 94 14.166 7.683 28.081 0.00 0.00 +0.125 C +ATOM 736 C THR A 94 13.778 6.540 27.142 0.00 0.00 +0.236 C +ATOM 737 O THR A 94 14.662 5.962 26.515 0.00 0.00 -0.274 OA +ATOM 738 CB THR A 94 14.279 7.151 29.525 0.00 0.00 +0.079 C +ATOM 739 OG1 THR A 94 15.393 6.242 29.602 0.00 0.00 -0.390 OA +ATOM 740 CG2 THR A 94 13.192 6.190 29.827 0.00 0.00 -0.037 C +ATOM 741 N ILE A 95 12.474 6.201 27.063 0.00 0.00 -0.302 N +ATOM 742 CA ILE A 95 11.977 5.262 26.040 0.00 0.00 +0.102 C +ATOM 743 C ILE A 95 12.284 5.835 24.648 0.00 0.00 +0.234 C +ATOM 744 O ILE A 95 12.678 5.108 23.749 0.00 0.00 -0.274 OA +ATOM 745 CB ILE A 95 10.451 5.101 26.110 0.00 0.00 -0.017 C +ATOM 746 CG1 ILE A 95 9.901 4.867 27.514 0.00 0.00 -0.051 C +ATOM 747 CG2 ILE A 95 9.941 4.043 25.116 0.00 0.00 -0.060 C +ATOM 748 CD1 ILE A 95 8.312 5.037 27.504 0.00 0.00 -0.065 C +ATOM 749 N ALA A 96 12.059 7.141 24.480 0.00 0.00 -0.303 N +ATOM 750 CA ALA A 96 12.097 7.755 23.159 0.00 0.00 +0.097 C +ATOM 751 C ALA A 96 13.505 7.666 22.583 0.00 0.00 +0.234 C +ATOM 752 O ALA A 96 13.673 7.653 21.362 0.00 0.00 -0.274 OA +ATOM 753 CB ALA A 96 11.602 9.225 23.194 0.00 0.00 -0.038 C +ATOM 754 N LYS A 97 14.507 7.579 23.457 0.00 0.00 -0.302 N +ATOM 755 CA LYS A 97 15.891 7.563 23.005 0.00 0.00 +0.099 C +ATOM 756 C LYS A 97 16.220 6.354 22.088 0.00 0.00 +0.234 C +ATOM 757 O LYS A 97 16.831 6.525 21.054 0.00 0.00 -0.274 OA +ATOM 758 CB LYS A 97 16.857 7.714 24.200 0.00 0.00 -0.026 C +ATOM 759 CG LYS A 97 18.345 7.905 23.819 0.00 0.00 -0.053 C +ATOM 760 CD LYS A 97 19.272 7.686 25.042 0.00 0.00 -0.069 C +ATOM 761 CE LYS A 97 20.763 7.806 24.667 0.00 0.00 -0.096 C +ATOM 762 NZ LYS A 97 21.607 8.008 25.890 0.00 0.00 +0.378 N +ATOM 763 N SER A 98 15.789 5.150 22.428 0.00 0.00 -0.301 N +ATOM 764 CA SER A 98 16.055 4.025 21.526 0.00 0.00 +0.123 C +ATOM 765 C SER A 98 15.215 4.001 20.212 0.00 0.00 +0.236 C +ATOM 766 O SER A 98 15.737 3.621 19.139 0.00 0.00 -0.274 OA +ATOM 767 CB SER A 98 15.982 2.688 22.265 0.00 0.00 +0.071 C +ATOM 768 OG SER A 98 14.665 2.361 22.677 0.00 0.00 -0.393 OA +ATOM 769 N GLY A 99 13.930 4.387 20.291 0.00 0.00 -0.305 N +ATOM 770 CA GLY A 99 13.086 4.516 19.115 0.00 0.00 +0.088 C +ATOM 771 C GLY A 99 13.655 5.532 18.157 0.00 0.00 +0.231 C +ATOM 772 O GLY A 99 13.541 5.396 16.942 0.00 0.00 -0.274 OA +ATOM 773 N THR A 100 14.249 6.581 18.712 0.00 0.00 -0.301 N +ATOM 774 CA THR A 100 14.944 7.617 17.922 0.00 0.00 +0.125 C +ATOM 775 C THR A 100 16.140 7.097 17.110 0.00 0.00 +0.236 C +ATOM 776 O THR A 100 16.217 7.347 15.900 0.00 0.00 -0.274 OA +ATOM 777 CB THR A 100 15.355 8.807 18.803 0.00 0.00 +0.079 C +ATOM 778 OG1 THR A 100 14.194 9.347 19.422 0.00 0.00 -0.390 OA +ATOM 779 CG2 THR A 100 15.826 9.929 17.943 0.00 0.00 -0.037 C +ATOM 780 N LYS A 101 17.048 6.386 17.780 0.00 0.00 -0.302 N +ATOM 781 CA LYS A 101 18.173 5.688 17.126 0.00 0.00 +0.099 C +ATOM 782 C LYS A 101 17.695 4.785 15.971 0.00 0.00 +0.234 C +ATOM 783 O LYS A 101 18.078 5.007 14.822 0.00 0.00 -0.274 OA +ATOM 784 CB LYS A 101 19.005 4.904 18.162 0.00 0.00 -0.026 C +ATOM 785 CG LYS A 101 20.367 4.281 17.674 0.00 0.00 -0.053 C +ATOM 786 CD LYS A 101 21.107 3.626 18.880 0.00 0.00 -0.069 C +ATOM 787 CE LYS A 101 22.558 3.176 18.577 0.00 0.00 -0.096 C +ATOM 788 NZ LYS A 101 22.664 1.832 17.909 0.00 0.00 +0.378 N +ATOM 789 N ALA A 102 16.865 3.782 16.282 0.00 0.00 -0.303 N +ATOM 790 CA ALA A 102 16.207 2.947 15.261 0.00 0.00 +0.097 C +ATOM 791 C ALA A 102 15.554 3.751 14.095 0.00 0.00 +0.234 C +ATOM 792 O ALA A 102 15.828 3.464 12.932 0.00 0.00 -0.274 OA +ATOM 793 CB ALA A 102 15.192 1.991 15.900 0.00 0.00 -0.038 C +ATOM 794 N PHE A 103 14.698 4.731 14.402 0.00 0.00 -0.302 N +ATOM 795 CA PHE A 103 14.102 5.585 13.366 0.00 0.00 +0.103 C +ATOM 796 C PHE A 103 15.195 6.217 12.500 0.00 0.00 +0.234 C +ATOM 797 O PHE A 103 15.163 6.151 11.279 0.00 0.00 -0.274 OA +ATOM 798 CB PHE A 103 13.221 6.692 13.989 0.00 0.00 -0.001 C +ATOM 799 CG PHE A 103 12.493 7.563 12.974 0.00 0.00 -0.045 A +ATOM 800 CD1 PHE A 103 11.793 7.000 11.889 0.00 0.00 -0.059 A +ATOM 801 CD2 PHE A 103 12.476 8.938 13.115 0.00 0.00 -0.059 A +ATOM 802 CE1 PHE A 103 11.073 7.799 10.968 0.00 0.00 -0.062 A +ATOM 803 CE2 PHE A 103 11.769 9.754 12.186 0.00 0.00 -0.062 A +ATOM 804 CZ PHE A 103 11.073 9.173 11.107 0.00 0.00 -0.062 A +ATOM 805 N MET A 104 16.183 6.823 13.145 0.00 0.00 -0.302 N +ATOM 806 CA MET A 104 17.225 7.512 12.401 0.00 0.00 +0.100 C +ATOM 807 C MET A 104 18.017 6.580 11.507 0.00 0.00 +0.234 C +ATOM 808 O MET A 104 18.239 6.888 10.339 0.00 0.00 -0.274 OA +ATOM 809 CB MET A 104 18.047 8.438 13.304 0.00 0.00 -0.017 C +ATOM 810 CG MET A 104 17.406 9.804 13.159 0.00 0.00 -0.004 C +ATOM 811 SD MET A 104 17.851 11.068 14.259 0.00 0.00 -0.164 S +ATOM 812 CE MET A 104 18.896 12.204 13.031 0.00 0.00 -0.018 C +ATOM 813 N GLU A 105 18.338 5.404 12.039 0.00 0.00 -0.302 N +ATOM 814 CA GLU A 105 18.941 4.316 11.259 0.00 0.00 +0.100 C +ATOM 815 C GLU A 105 18.115 3.858 10.068 0.00 0.00 +0.234 C +ATOM 816 O GLU A 105 18.674 3.618 8.994 0.00 0.00 -0.274 OA +ATOM 817 CB GLU A 105 19.237 3.104 12.146 0.00 0.00 -0.016 C +ATOM 818 CG GLU A 105 20.403 3.337 13.075 0.00 0.00 +0.051 C +ATOM 819 CD GLU A 105 20.806 2.092 13.835 0.00 0.00 +0.356 C +ATOM 820 OE1 GLU A 105 19.956 1.164 14.024 0.00 0.00 -0.246 OA +ATOM 821 OE2 GLU A 105 21.989 2.052 14.246 0.00 0.00 -0.246 OA +ATOM 822 N ALA A 106 16.806 3.683 10.268 0.00 0.00 -0.303 N +ATOM 823 CA ALA A 106 15.901 3.220 9.202 0.00 0.00 +0.097 C +ATOM 824 C ALA A 106 15.781 4.219 8.064 0.00 0.00 +0.234 C +ATOM 825 O ALA A 106 15.660 3.790 6.926 0.00 0.00 -0.274 OA +ATOM 826 CB ALA A 106 14.557 2.900 9.742 0.00 0.00 -0.038 C +ATOM 827 N LEU A 107 15.806 5.530 8.363 0.00 0.00 -0.302 N +ATOM 828 CA LEU A 107 15.781 6.593 7.332 0.00 0.00 +0.100 C +ATOM 829 C LEU A 107 16.982 6.557 6.366 0.00 0.00 +0.234 C +ATOM 830 O LEU A 107 16.827 6.812 5.159 0.00 0.00 -0.274 OA +ATOM 831 CB LEU A 107 15.645 7.979 7.938 0.00 0.00 -0.024 C +ATOM 832 CG LEU A 107 14.347 8.249 8.709 0.00 0.00 -0.045 C +ATOM 833 CD1 LEU A 107 14.496 9.519 9.463 0.00 0.00 -0.063 C +ATOM 834 CD2 LEU A 107 13.141 8.318 7.801 0.00 0.00 -0.063 C +ATOM 835 N GLN A 108 18.160 6.220 6.889 0.00 0.00 -0.302 N +ATOM 836 CA GLN A 108 19.288 5.803 6.058 0.00 0.00 +0.100 C +ATOM 837 C GLN A 108 19.227 4.287 5.850 0.00 0.00 +0.234 C +ATOM 838 O GLN A 108 19.704 3.496 6.666 0.00 0.00 -0.274 OA +ATOM 839 CB GLN A 108 20.591 6.207 6.709 0.00 0.00 -0.018 C +ATOM 840 CG GLN A 108 20.411 7.331 7.673 0.00 0.00 +0.026 C +ATOM 841 CD GLN A 108 21.740 7.846 8.175 0.00 0.00 +0.211 C +ATOM 842 OE1 GLN A 108 22.317 7.267 9.116 0.00 0.00 -0.276 OA +ATOM 843 NE2 GLN A 108 22.244 8.929 7.550 0.00 0.00 -0.329 N +ATOM 844 N ALA A 109 18.627 3.896 4.740 0.00 0.00 -0.303 N +ATOM 845 CA ALA A 109 18.224 2.536 4.426 0.00 0.00 +0.097 C +ATOM 846 C ALA A 109 16.955 2.832 3.655 0.00 0.00 +0.233 C +ATOM 847 O ALA A 109 16.317 1.947 3.100 0.00 0.00 -0.274 OA +ATOM 848 CB ALA A 109 17.941 1.676 5.696 0.00 0.00 -0.038 C +ATOM 849 N GLY A 110 16.615 4.122 3.625 0.00 0.00 -0.305 N +ATOM 850 CA GLY A 110 15.511 4.647 2.848 0.00 0.00 +0.088 C +ATOM 851 C GLY A 110 14.109 4.295 3.317 0.00 0.00 +0.231 C +ATOM 852 O GLY A 110 13.240 3.995 2.477 0.00 0.00 -0.274 OA +ATOM 853 N ALA A 111 13.883 4.281 4.637 0.00 0.00 -0.303 N +ATOM 854 CA ALA A 111 12.528 4.377 5.182 0.00 0.00 +0.097 C +ATOM 855 C ALA A 111 12.179 5.862 5.061 0.00 0.00 +0.234 C +ATOM 856 O ALA A 111 13.064 6.701 4.796 0.00 0.00 -0.274 OA +ATOM 857 CB ALA A 111 12.501 3.949 6.596 0.00 0.00 -0.038 C +ATOM 858 N ASP A 112 10.914 6.222 5.195 0.00 0.00 -0.302 N +ATOM 859 CA ASP A 112 10.629 7.660 5.095 0.00 0.00 +0.110 C +ATOM 860 C ASP A 112 9.960 8.154 6.380 0.00 0.00 +0.234 C +ATOM 861 O ASP A 112 9.566 7.351 7.244 0.00 0.00 -0.274 OA +ATOM 862 CB ASP A 112 9.804 7.990 3.839 0.00 0.00 +0.076 C +ATOM 863 CG ASP A 112 8.400 7.550 3.987 0.00 0.00 +0.358 C +ATOM 864 OD1 ASP A 112 8.200 6.324 3.978 0.00 0.00 -0.246 OA +ATOM 865 OD2 ASP A 112 7.455 8.309 4.241 0.00 0.00 -0.246 OA +ATOM 866 N ILE A 113 9.827 9.471 6.497 0.00 0.00 -0.302 N +ATOM 867 CA ILE A 113 9.325 10.073 7.728 0.00 0.00 +0.102 C +ATOM 868 C ILE A 113 7.961 9.525 8.136 0.00 0.00 +0.234 C +ATOM 869 O ILE A 113 7.681 9.445 9.335 0.00 0.00 -0.274 OA +ATOM 870 CB ILE A 113 9.385 11.642 7.682 0.00 0.00 -0.017 C +ATOM 871 CG1 ILE A 113 10.835 12.117 7.893 0.00 0.00 -0.051 C +ATOM 872 CG2 ILE A 113 8.434 12.311 8.730 0.00 0.00 -0.060 C +ATOM 873 CD1 ILE A 113 11.138 13.485 7.280 0.00 0.00 -0.065 C +ATOM 874 N SER A 114 7.138 9.097 7.163 0.00 0.00 -0.301 N +ATOM 875 CA SER A 114 5.765 8.633 7.485 0.00 0.00 +0.123 C +ATOM 876 C SER A 114 5.733 7.422 8.408 0.00 0.00 +0.236 C +ATOM 877 O SER A 114 4.713 7.157 9.023 0.00 0.00 -0.274 OA +ATOM 878 CB SER A 114 4.894 8.397 6.242 0.00 0.00 +0.071 C +ATOM 879 OG SER A 114 5.275 7.233 5.546 0.00 0.00 -0.393 OA +ATOM 880 N MET A 115 6.878 6.736 8.533 0.00 0.00 -0.302 N +ATOM 881 CA MET A 115 7.027 5.523 9.334 0.00 0.00 +0.100 C +ATOM 882 C MET A 115 7.434 5.740 10.801 0.00 0.00 +0.234 C +ATOM 883 O MET A 115 7.577 4.779 11.583 0.00 0.00 -0.274 OA +ATOM 884 CB MET A 115 7.989 4.565 8.616 0.00 0.00 -0.017 C +ATOM 885 CG MET A 115 7.387 4.013 7.315 0.00 0.00 -0.004 C +ATOM 886 SD MET A 115 8.637 3.523 6.122 0.00 0.00 -0.164 S +ATOM 887 CE MET A 115 9.209 2.026 6.921 0.00 0.00 -0.018 C +ATOM 888 N ILE A 116 7.584 7.012 11.170 0.00 0.00 -0.302 N +ATOM 889 CA ILE A 116 7.971 7.433 12.535 0.00 0.00 +0.102 C +ATOM 890 C ILE A 116 7.225 6.710 13.655 0.00 0.00 +0.234 C +ATOM 891 O ILE A 116 7.817 6.403 14.697 0.00 0.00 -0.274 OA +ATOM 892 CB ILE A 116 7.853 9.011 12.653 0.00 0.00 -0.017 C +ATOM 893 CG1 ILE A 116 8.514 9.535 13.919 0.00 0.00 -0.051 C +ATOM 894 CG2 ILE A 116 6.411 9.439 12.469 0.00 0.00 -0.060 C +ATOM 895 CD1 ILE A 116 8.514 11.148 14.089 0.00 0.00 -0.065 C +ATOM 896 N GLY A 117 5.940 6.411 13.397 0.00 0.00 -0.305 N +ATOM 897 CA GLY A 117 5.029 5.773 14.338 0.00 0.00 +0.088 C +ATOM 898 C GLY A 117 5.444 4.381 14.811 0.00 0.00 +0.231 C +ATOM 899 O GLY A 117 5.184 4.004 15.981 0.00 0.00 -0.274 OA +ATOM 900 N GLN A 118 6.065 3.614 13.906 0.00 0.00 -0.303 N +ATOM 901 CA GLN A 118 6.602 2.274 14.225 0.00 0.00 +0.100 C +ATOM 902 C GLN A 118 7.788 2.307 15.168 0.00 0.00 +0.234 C +ATOM 903 O GLN A 118 8.282 1.272 15.568 0.00 0.00 -0.274 OA +ATOM 904 CB GLN A 118 7.036 1.557 12.956 0.00 0.00 -0.018 C +ATOM 905 CG GLN A 118 5.839 1.301 12.015 0.00 0.00 +0.026 C +ATOM 906 CD GLN A 118 6.249 0.726 10.681 0.00 0.00 +0.211 C +ATOM 907 OE1 GLN A 118 6.698 -0.427 10.612 0.00 0.00 -0.276 OA +ATOM 908 NE2 GLN A 118 6.088 1.519 9.608 0.00 0.00 -0.329 N +ATOM 909 N PHE A 119 8.258 3.502 15.493 0.00 0.00 -0.302 N +ATOM 910 CA PHE A 119 9.438 3.643 16.309 0.00 0.00 +0.103 C +ATOM 911 C PHE A 119 9.119 4.326 17.657 0.00 0.00 +0.234 C +ATOM 912 O PHE A 119 10.035 4.700 18.414 0.00 0.00 -0.274 OA +ATOM 913 CB PHE A 119 10.524 4.381 15.516 0.00 0.00 -0.001 C +ATOM 914 CG PHE A 119 10.922 3.696 14.193 0.00 0.00 -0.045 A +ATOM 915 CD1 PHE A 119 11.938 2.718 14.162 0.00 0.00 -0.059 A +ATOM 916 CD2 PHE A 119 10.302 4.048 12.986 0.00 0.00 -0.059 A +ATOM 917 CE1 PHE A 119 12.307 2.108 12.952 0.00 0.00 -0.062 A +ATOM 918 CE2 PHE A 119 10.650 3.430 11.778 0.00 0.00 -0.062 A +ATOM 919 CZ PHE A 119 11.648 2.467 11.765 0.00 0.00 -0.062 A +ATOM 920 N GLY A 120 7.813 4.465 17.954 0.00 0.00 -0.305 N +ATOM 921 CA GLY A 120 7.329 5.006 19.231 0.00 0.00 +0.088 C +ATOM 922 C GLY A 120 7.591 6.497 19.459 0.00 0.00 +0.231 C +ATOM 923 O GLY A 120 7.398 7.044 20.561 0.00 0.00 -0.274 OA +ATOM 924 N VAL A 121 8.024 7.180 18.410 0.00 0.00 -0.302 N +ATOM 925 CA VAL A 121 8.331 8.608 18.506 0.00 0.00 +0.102 C +ATOM 926 C VAL A 121 7.416 9.483 17.592 0.00 0.00 +0.234 C +ATOM 927 O VAL A 121 7.806 10.578 17.177 0.00 0.00 -0.274 OA +ATOM 928 CB VAL A 121 9.837 8.844 18.221 0.00 0.00 -0.020 C +ATOM 929 CG1 VAL A 121 10.664 8.339 19.383 0.00 0.00 -0.061 C +ATOM 930 CG2 VAL A 121 10.270 8.158 16.933 0.00 0.00 -0.061 C +ATOM 931 N GLY A 122 6.217 8.979 17.268 0.00 0.00 -0.305 N +ATOM 932 CA GLY A 122 5.338 9.649 16.355 0.00 0.00 +0.088 C +ATOM 933 C GLY A 122 4.870 10.999 16.854 0.00 0.00 +0.231 C +ATOM 934 O GLY A 122 4.488 11.812 16.050 0.00 0.00 -0.274 OA +ATOM 935 N PHE A 123 4.881 11.233 18.164 0.00 0.00 -0.302 N +ATOM 936 CA PHE A 123 4.594 12.553 18.727 0.00 0.00 +0.103 C +ATOM 937 C PHE A 123 5.379 13.679 18.067 0.00 0.00 +0.234 C +ATOM 938 O PHE A 123 4.839 14.748 17.822 0.00 0.00 -0.274 OA +ATOM 939 CB PHE A 123 4.805 12.603 20.262 0.00 0.00 -0.001 C +ATOM 940 CG PHE A 123 4.730 14.010 20.833 0.00 0.00 -0.045 A +ATOM 941 CD1 PHE A 123 3.473 14.667 20.982 0.00 0.00 -0.059 A +ATOM 942 CD2 PHE A 123 5.899 14.705 21.159 0.00 0.00 -0.059 A +ATOM 943 CE1 PHE A 123 3.386 15.978 21.463 0.00 0.00 -0.062 A +ATOM 944 CE2 PHE A 123 5.823 16.040 21.651 0.00 0.00 -0.062 A +ATOM 945 CZ PHE A 123 4.564 16.672 21.797 0.00 0.00 -0.062 A +ATOM 946 N TYR A 124 6.652 13.461 17.768 0.00 0.00 -0.302 N +ATOM 947 CA TYR A 124 7.449 14.544 17.182 0.00 0.00 +0.103 C +ATOM 948 C TYR A 124 7.086 14.910 15.726 0.00 0.00 +0.234 C +ATOM 949 O TYR A 124 7.455 15.996 15.224 0.00 0.00 -0.274 OA +ATOM 950 CB TYR A 124 8.917 14.253 17.362 0.00 0.00 -0.001 C +ATOM 951 CG TYR A 124 9.323 14.169 18.835 0.00 0.00 -0.045 A +ATOM 952 CD1 TYR A 124 9.474 15.342 19.588 0.00 0.00 -0.055 A +ATOM 953 CD2 TYR A 124 9.546 12.923 19.478 0.00 0.00 -0.055 A +ATOM 954 CE1 TYR A 124 9.826 15.293 20.955 0.00 0.00 -0.020 A +ATOM 955 CE2 TYR A 124 9.897 12.867 20.832 0.00 0.00 -0.020 A +ATOM 956 CZ TYR A 124 10.052 14.061 21.555 0.00 0.00 +0.117 A +ATOM 957 OH TYR A 124 10.408 14.067 22.882 0.00 0.00 -0.507 OA +ATOM 958 N SER A 125 6.310 14.050 15.064 0.00 0.00 -0.301 N +ATOM 959 CA SER A 125 5.746 14.402 13.754 0.00 0.00 +0.123 C +ATOM 960 C SER A 125 4.885 15.658 13.824 0.00 0.00 +0.236 C +ATOM 961 O SER A 125 4.613 16.282 12.795 0.00 0.00 -0.274 OA +ATOM 962 CB SER A 125 4.901 13.256 13.184 0.00 0.00 +0.071 C +ATOM 963 OG SER A 125 3.707 13.109 13.915 0.00 0.00 -0.393 OA +ATOM 964 N ALA A 126 4.461 16.024 15.047 0.00 0.00 -0.303 N +ATOM 965 CA ALA A 126 3.787 17.300 15.294 0.00 0.00 +0.097 C +ATOM 966 C ALA A 126 4.602 18.478 14.777 0.00 0.00 +0.234 C +ATOM 967 O ALA A 126 4.014 19.461 14.322 0.00 0.00 -0.274 OA +ATOM 968 CB ALA A 126 3.453 17.489 16.787 0.00 0.00 -0.038 C +ATOM 969 N TYR A 127 5.935 18.362 14.791 0.00 0.00 -0.302 N +ATOM 970 CA TYR A 127 6.815 19.449 14.340 0.00 0.00 +0.103 C +ATOM 971 C TYR A 127 6.927 19.618 12.810 0.00 0.00 +0.234 C +ATOM 972 O TYR A 127 7.618 20.534 12.303 0.00 0.00 -0.274 OA +ATOM 973 CB TYR A 127 8.215 19.371 15.043 0.00 0.00 -0.001 C +ATOM 974 CG TYR A 127 8.073 19.755 16.481 0.00 0.00 -0.045 A +ATOM 975 CD1 TYR A 127 8.052 21.118 16.853 0.00 0.00 -0.055 A +ATOM 976 CD2 TYR A 127 7.795 18.785 17.458 0.00 0.00 -0.055 A +ATOM 977 CE1 TYR A 127 7.866 21.493 18.184 0.00 0.00 -0.020 A +ATOM 978 CE2 TYR A 127 7.579 19.147 18.773 0.00 0.00 -0.020 A +ATOM 979 CZ TYR A 127 7.609 20.503 19.123 0.00 0.00 +0.117 A +ATOM 980 OH TYR A 127 7.374 20.882 20.429 0.00 0.00 -0.507 OA +ATOM 981 N LEU A 128 6.263 18.723 12.085 0.00 0.00 -0.302 N +ATOM 982 CA LEU A 128 6.073 18.895 10.639 0.00 0.00 +0.100 C +ATOM 983 C LEU A 128 5.178 20.103 10.353 0.00 0.00 +0.234 C +ATOM 984 O LEU A 128 5.355 20.811 9.344 0.00 0.00 -0.274 OA +ATOM 985 CB LEU A 128 5.476 17.630 10.015 0.00 0.00 -0.024 C +ATOM 986 CG LEU A 128 6.259 16.319 10.044 0.00 0.00 -0.045 C +ATOM 987 CD1 LEU A 128 5.314 15.213 9.658 0.00 0.00 -0.063 C +ATOM 988 CD2 LEU A 128 7.510 16.338 9.077 0.00 0.00 -0.063 C +ATOM 989 N VAL A 129 4.196 20.320 11.228 0.00 0.00 -0.302 N +ATOM 990 CA VAL A 129 3.178 21.348 10.993 0.00 0.00 +0.102 C +ATOM 991 C VAL A 129 3.108 22.476 12.045 0.00 0.00 +0.234 C +ATOM 992 O VAL A 129 2.566 23.543 11.739 0.00 0.00 -0.274 OA +ATOM 993 CB VAL A 129 1.757 20.741 10.780 0.00 0.00 -0.020 C +ATOM 994 CG1 VAL A 129 1.706 19.750 9.558 0.00 0.00 -0.061 C +ATOM 995 CG2 VAL A 129 1.233 20.104 12.041 0.00 0.00 -0.061 C +ATOM 996 N ALA A 130 3.628 22.227 13.263 0.00 0.00 -0.303 N +ATOM 997 CA ALA A 130 3.543 23.142 14.412 0.00 0.00 +0.097 C +ATOM 998 C ALA A 130 4.838 23.854 14.661 0.00 0.00 +0.234 C +ATOM 999 O ALA A 130 5.875 23.204 14.687 0.00 0.00 -0.274 OA +ATOM 1000 CB ALA A 130 3.158 22.374 15.670 0.00 0.00 -0.038 C +ATOM 1001 N GLU A 131 4.803 25.184 14.843 0.00 0.00 -0.302 N +ATOM 1002 CA GLU A 131 6.025 25.925 15.223 0.00 0.00 +0.100 C +ATOM 1003 C GLU A 131 6.304 25.817 16.731 0.00 0.00 +0.234 C +ATOM 1004 O GLU A 131 7.453 25.985 17.164 0.00 0.00 -0.274 OA +ATOM 1005 CB GLU A 131 6.026 27.383 14.752 0.00 0.00 -0.016 C +ATOM 1006 CG GLU A 131 5.213 28.310 15.648 0.00 0.00 +0.051 C +ATOM 1007 CD GLU A 131 4.850 29.660 15.016 0.00 0.00 +0.356 C +ATOM 1008 OE1 GLU A 131 5.481 30.059 14.000 0.00 0.00 -0.246 OA +ATOM 1009 OE2 GLU A 131 3.925 30.351 15.551 0.00 0.00 -0.246 OA +ATOM 1010 N LYS A 132 5.243 25.500 17.497 0.00 0.00 -0.302 N +ATOM 1011 CA LYS A 132 5.285 25.273 18.942 0.00 0.00 +0.099 C +ATOM 1012 C LYS A 132 4.155 24.281 19.271 0.00 0.00 +0.234 C +ATOM 1013 O LYS A 132 3.045 24.411 18.740 0.00 0.00 -0.274 OA +ATOM 1014 CB LYS A 132 5.052 26.592 19.717 0.00 0.00 -0.026 C +ATOM 1015 CG LYS A 132 5.038 26.435 21.261 0.00 0.00 -0.053 C +ATOM 1016 CD LYS A 132 5.052 27.779 21.976 0.00 0.00 -0.069 C +ATOM 1017 CE LYS A 132 3.761 28.485 21.703 0.00 0.00 -0.096 C +ATOM 1018 NZ LYS A 132 3.766 29.823 22.284 0.00 0.00 +0.378 N +ATOM 1019 N VAL A 133 4.439 23.308 20.144 0.00 0.00 -0.302 N +ATOM 1020 CA VAL A 133 3.432 22.365 20.641 0.00 0.00 +0.102 C +ATOM 1021 C VAL A 133 3.339 22.581 22.143 0.00 0.00 +0.234 C +ATOM 1022 O VAL A 133 4.378 22.613 22.820 0.00 0.00 -0.274 OA +ATOM 1023 CB VAL A 133 3.810 20.872 20.309 0.00 0.00 -0.020 C +ATOM 1024 CG1 VAL A 133 2.791 19.879 20.910 0.00 0.00 -0.061 C +ATOM 1025 CG2 VAL A 133 3.973 20.681 18.774 0.00 0.00 -0.061 C +ATOM 1026 N THR A 134 2.099 22.722 22.636 0.00 0.00 -0.300 N +ATOM 1027 CA THR A 134 1.773 22.844 24.040 0.00 0.00 +0.125 C +ATOM 1028 C THR A 134 0.978 21.622 24.508 0.00 0.00 +0.236 C +ATOM 1029 O THR A 134 -0.039 21.272 23.921 0.00 0.00 -0.274 OA +ATOM 1030 CB THR A 134 0.965 24.146 24.284 0.00 0.00 +0.079 C +ATOM 1031 OG1 THR A 134 1.617 25.279 23.650 0.00 0.00 -0.390 OA +ATOM 1032 CG2 THR A 134 0.928 24.495 25.829 0.00 0.00 -0.037 C +ATOM 1033 N VAL A 135 1.440 20.937 25.542 0.00 0.00 -0.302 N +ATOM 1034 CA VAL A 135 0.731 19.718 25.939 0.00 0.00 +0.102 C +ATOM 1035 C VAL A 135 0.149 19.927 27.317 0.00 0.00 +0.234 C +ATOM 1036 O VAL A 135 0.924 20.084 28.265 0.00 0.00 -0.274 OA +ATOM 1037 CB VAL A 135 1.640 18.435 25.933 0.00 0.00 -0.020 C +ATOM 1038 CG1 VAL A 135 0.847 17.227 26.458 0.00 0.00 -0.061 C +ATOM 1039 CG2 VAL A 135 2.163 18.153 24.511 0.00 0.00 -0.061 C +ATOM 1040 N ILE A 136 -1.192 19.932 27.436 0.00 0.00 -0.302 N +ATOM 1041 CA ILE A 136 -1.847 20.009 28.760 0.00 0.00 +0.102 C +ATOM 1042 C ILE A 136 -2.301 18.610 29.187 0.00 0.00 +0.234 C +ATOM 1043 O ILE A 136 -2.966 17.891 28.422 0.00 0.00 -0.274 OA +ATOM 1044 CB ILE A 136 -3.045 21.024 28.778 0.00 0.00 -0.017 C +ATOM 1045 CG1 ILE A 136 -2.748 22.280 27.937 0.00 0.00 -0.051 C +ATOM 1046 CG2 ILE A 136 -3.467 21.394 30.249 0.00 0.00 -0.060 C +ATOM 1047 CD1 ILE A 136 -1.923 23.263 28.606 0.00 0.00 -0.065 C +ATOM 1048 N THR A 137 -1.931 18.183 30.389 0.00 0.00 -0.300 N +ATOM 1049 CA THR A 137 -2.210 16.793 30.726 0.00 0.00 +0.125 C +ATOM 1050 C THR A 137 -2.483 16.599 32.188 0.00 0.00 +0.236 C +ATOM 1051 O THR A 137 -1.881 17.272 33.031 0.00 0.00 -0.274 OA +ATOM 1052 CB THR A 137 -1.082 15.826 30.195 0.00 0.00 +0.079 C +ATOM 1053 OG1 THR A 137 -1.489 14.469 30.374 0.00 0.00 -0.390 OA +ATOM 1054 CG2 THR A 137 0.243 15.945 31.036 0.00 0.00 -0.037 C +ATOM 1055 N LYS A 138 -3.394 15.678 32.477 0.00 0.00 -0.302 N +ATOM 1056 CA LYS A 138 -3.778 15.347 33.869 0.00 0.00 +0.099 C +ATOM 1057 C LYS A 138 -3.880 13.834 34.047 0.00 0.00 +0.234 C +ATOM 1058 O LYS A 138 -4.732 13.194 33.440 0.00 0.00 -0.274 OA +ATOM 1059 CB LYS A 138 -5.089 16.044 34.263 0.00 0.00 -0.026 C +ATOM 1060 CG LYS A 138 -5.673 15.725 35.693 0.00 0.00 -0.053 C +ATOM 1061 CD LYS A 138 -4.956 16.412 36.840 0.00 0.00 -0.069 C +ATOM 1062 CE LYS A 138 -5.591 16.089 38.200 0.00 0.00 -0.096 C +ATOM 1063 NZ LYS A 138 -5.356 14.633 38.620 0.00 0.00 +0.378 N +ATOM 1064 N HIS A 139 -2.976 13.270 34.853 0.00 0.00 -0.302 N +ATOM 1065 CA HIS A 139 -3.020 11.879 35.267 0.00 0.00 +0.105 C +ATOM 1066 C HIS A 139 -3.676 11.799 36.652 0.00 0.00 +0.234 C +ATOM 1067 O HIS A 139 -3.492 12.691 37.486 0.00 0.00 -0.274 OA +ATOM 1068 CB HIS A 139 -1.596 11.341 35.297 0.00 0.00 +0.016 C +ATOM 1069 CG HIS A 139 -1.495 9.846 35.350 0.00 0.00 +0.038 A +ATOM 1070 ND1 HIS A 139 -1.798 9.117 36.482 0.00 0.00 -0.348 N +ATOM 1071 CD2 HIS A 139 -1.058 8.949 34.433 0.00 0.00 +0.048 A +ATOM 1072 CE1 HIS A 139 -1.594 7.833 36.249 0.00 0.00 +0.094 A +ATOM 1073 NE2 HIS A 139 -1.144 7.706 35.013 0.00 0.00 -0.244 N +ATOM 1074 N ASN A 140 -4.473 10.760 36.880 0.00 0.00 -0.302 N +ATOM 1075 CA ASN A 140 -5.048 10.469 38.195 0.00 0.00 +0.108 C +ATOM 1076 C ASN A 140 -4.104 10.623 39.418 0.00 0.00 +0.234 C +ATOM 1077 O ASN A 140 -4.519 11.110 40.482 0.00 0.00 -0.274 OA +ATOM 1078 CB ASN A 140 -5.607 9.043 38.223 0.00 0.00 +0.051 C +ATOM 1079 CG ASN A 140 -6.996 8.917 37.616 0.00 0.00 +0.213 C +ATOM 1080 OD1 ASN A 140 -7.743 9.903 37.372 0.00 0.00 -0.276 OA +ATOM 1081 ND2 ASN A 140 -7.367 7.680 37.395 0.00 0.00 -0.329 N +ATOM 1082 N ASP A 141 -2.858 10.195 39.275 0.00 0.00 -0.302 N +ATOM 1083 CA ASP A 141 -1.970 10.167 40.433 0.00 0.00 +0.110 C +ATOM 1084 C ASP A 141 -1.267 11.507 40.743 0.00 0.00 +0.234 C +ATOM 1085 O ASP A 141 -0.537 11.626 41.751 0.00 0.00 -0.274 OA +ATOM 1086 CB ASP A 141 -0.934 9.043 40.265 0.00 0.00 +0.076 C +ATOM 1087 CG ASP A 141 -1.550 7.634 40.450 0.00 0.00 +0.358 C +ATOM 1088 OD1 ASP A 141 -2.629 7.495 41.107 0.00 0.00 -0.246 OA +ATOM 1089 OD2 ASP A 141 -1.007 6.604 39.987 0.00 0.00 -0.246 OA +ATOM 1090 N ASP A 142 -1.513 12.511 39.900 0.00 0.00 -0.302 N +ATOM 1091 CA ASP A 142 -0.663 13.684 39.818 0.00 0.00 +0.110 C +ATOM 1092 C ASP A 142 -1.474 14.990 39.607 0.00 0.00 +0.234 C +ATOM 1093 O ASP A 142 -2.714 14.972 39.569 0.00 0.00 -0.274 OA +ATOM 1094 CB ASP A 142 0.364 13.448 38.708 0.00 0.00 +0.076 C +ATOM 1095 CG ASP A 142 1.718 14.059 39.012 0.00 0.00 +0.358 C +ATOM 1096 OD1 ASP A 142 1.781 15.107 39.700 0.00 0.00 -0.246 OA +ATOM 1097 OD2 ASP A 142 2.794 13.583 38.572 0.00 0.00 -0.246 OA +ATOM 1098 N GLU A 143 -0.773 16.117 39.522 0.00 0.00 -0.302 N +ATOM 1099 CA GLU A 143 -1.361 17.426 39.241 0.00 0.00 +0.100 C +ATOM 1100 C GLU A 143 -1.529 17.616 37.737 0.00 0.00 +0.234 C +ATOM 1101 O GLU A 143 -1.024 16.811 36.952 0.00 0.00 -0.274 OA +ATOM 1102 CB GLU A 143 -0.429 18.527 39.784 0.00 0.00 -0.016 C +ATOM 1103 CG GLU A 143 -0.317 18.614 41.324 0.00 0.00 +0.051 C +ATOM 1104 CD GLU A 143 -1.690 18.730 41.982 0.00 0.00 +0.356 C +ATOM 1105 OE1 GLU A 143 -2.049 17.884 42.868 0.00 0.00 -0.246 OA +ATOM 1106 OE2 GLU A 143 -2.440 19.673 41.584 0.00 0.00 -0.246 OA +ATOM 1107 N GLN A 144 -2.228 18.673 37.326 0.00 0.00 -0.302 N +ATOM 1108 CA GLN A 144 -2.298 19.049 35.921 0.00 0.00 +0.100 C +ATOM 1109 C GLN A 144 -1.052 19.847 35.566 0.00 0.00 +0.234 C +ATOM 1110 O GLN A 144 -0.660 20.746 36.321 0.00 0.00 -0.274 OA +ATOM 1111 CB GLN A 144 -3.563 19.835 35.636 0.00 0.00 -0.018 C +ATOM 1112 CG GLN A 144 -3.860 20.146 34.190 0.00 0.00 +0.026 C +ATOM 1113 CD GLN A 144 -5.304 20.600 33.983 0.00 0.00 +0.211 C +ATOM 1114 OE1 GLN A 144 -6.210 19.893 34.388 0.00 0.00 -0.276 OA +ATOM 1115 NE2 GLN A 144 -5.515 21.745 33.331 0.00 0.00 -0.329 N +ATOM 1116 N TYR A 145 -0.444 19.524 34.416 0.00 0.00 -0.302 N +ATOM 1117 CA TYR A 145 0.772 20.188 33.910 0.00 0.00 +0.103 C +ATOM 1118 C TYR A 145 0.646 20.654 32.488 0.00 0.00 +0.234 C +ATOM 1119 O TYR A 145 -0.138 20.117 31.702 0.00 0.00 -0.274 OA +ATOM 1120 CB TYR A 145 1.993 19.260 33.931 0.00 0.00 -0.001 C +ATOM 1121 CG TYR A 145 2.355 18.770 35.320 0.00 0.00 -0.045 A +ATOM 1122 CD1 TYR A 145 3.114 19.569 36.213 0.00 0.00 -0.055 A +ATOM 1123 CD2 TYR A 145 1.891 17.529 35.755 0.00 0.00 -0.055 A +ATOM 1124 CE1 TYR A 145 3.416 19.102 37.503 0.00 0.00 -0.020 A +ATOM 1125 CE2 TYR A 145 2.183 17.068 36.979 0.00 0.00 -0.020 A +ATOM 1126 CZ TYR A 145 2.921 17.824 37.858 0.00 0.00 +0.117 A +ATOM 1127 OH TYR A 145 3.147 17.239 39.078 0.00 0.00 -0.507 OA +ATOM 1128 N ALA A 146 1.451 21.668 32.188 0.00 0.00 -0.303 N +ATOM 1129 CA ALA A 146 1.672 22.151 30.836 0.00 0.00 +0.097 C +ATOM 1130 C ALA A 146 3.150 21.969 30.513 0.00 0.00 +0.234 C +ATOM 1131 O ALA A 146 4.014 22.499 31.231 0.00 0.00 -0.274 OA +ATOM 1132 CB ALA A 146 1.247 23.632 30.695 0.00 0.00 -0.038 C +ATOM 1133 N TRP A 147 3.377 21.160 29.471 0.00 0.00 -0.302 N +ATOM 1134 CA TRP A 147 4.632 21.017 28.738 0.00 0.00 +0.103 C +ATOM 1135 C TRP A 147 4.552 21.871 27.460 0.00 0.00 +0.234 C +ATOM 1136 O TRP A 147 3.505 21.940 26.814 0.00 0.00 -0.274 OA +ATOM 1137 CB TRP A 147 4.824 19.537 28.375 0.00 0.00 +0.001 C +ATOM 1138 CG TRP A 147 6.008 19.134 27.536 0.00 0.00 -0.020 A +ATOM 1139 CD1 TRP A 147 7.121 18.505 27.971 0.00 0.00 +0.006 A +ATOM 1140 CD2 TRP A 147 6.147 19.241 26.093 0.00 0.00 +0.003 A +ATOM 1141 NE1 TRP A 147 7.972 18.233 26.915 0.00 0.00 -0.360 N +ATOM 1142 CE2 TRP A 147 7.409 18.680 25.751 0.00 0.00 +0.047 A +ATOM 1143 CE3 TRP A 147 5.341 19.779 25.054 0.00 0.00 -0.052 A +ATOM 1144 CZ2 TRP A 147 7.884 18.614 24.422 0.00 0.00 -0.038 A +ATOM 1145 CZ3 TRP A 147 5.824 19.711 23.730 0.00 0.00 -0.061 A +ATOM 1146 CH2 TRP A 147 7.084 19.134 23.436 0.00 0.00 -0.060 A +ATOM 1147 N GLU A 148 5.640 22.534 27.097 0.00 0.00 -0.302 N +ATOM 1148 CA GLU A 148 5.660 23.285 25.837 0.00 0.00 +0.100 C +ATOM 1149 C GLU A 148 7.089 23.562 25.507 0.00 0.00 +0.234 C +ATOM 1150 O GLU A 148 7.888 23.714 26.395 0.00 0.00 -0.274 OA +ATOM 1151 CB GLU A 148 4.790 24.538 25.947 0.00 0.00 -0.016 C +ATOM 1152 CG GLU A 148 5.161 25.638 24.967 0.00 0.00 +0.051 C +ATOM 1153 CD GLU A 148 4.258 26.850 25.083 0.00 0.00 +0.356 C +ATOM 1154 OE1 GLU A 148 4.650 27.819 25.764 0.00 0.00 -0.246 OA +ATOM 1155 OE2 GLU A 148 3.159 26.830 24.491 0.00 0.00 -0.246 OA +ATOM 1156 N SER A 149 7.137 23.165 23.955 0.00 0.00 -0.301 N +ATOM 1157 CA SER A 149 8.406 23.292 23.261 0.00 0.00 +0.123 C +ATOM 1158 C SER A 149 8.265 23.828 21.806 0.00 0.00 +0.236 C +ATOM 1159 O SER A 149 7.358 23.439 21.042 0.00 0.00 -0.274 OA +ATOM 1160 CB SER A 149 9.189 21.964 23.258 0.00 0.00 +0.071 C +ATOM 1161 OG SER A 149 10.411 22.171 22.549 0.00 0.00 -0.393 OA +ATOM 1162 N SER A 150 9.174 24.740 21.459 0.00 0.00 -0.300 N +ATOM 1163 CA SER A 150 9.322 25.250 20.121 0.00 0.00 +0.123 C +ATOM 1164 C SER A 150 10.542 24.634 19.453 0.00 0.00 +0.236 C +ATOM 1165 O SER A 150 11.108 25.227 18.551 0.00 0.00 -0.274 OA +ATOM 1166 CB SER A 150 9.474 26.784 20.137 0.00 0.00 +0.071 C +ATOM 1167 OG SER A 150 8.291 27.410 20.578 0.00 0.00 -0.393 OA +ATOM 1168 N ALA A 151 10.886 23.415 19.858 0.00 0.00 -0.303 N +ATOM 1169 CA ALA A 151 12.181 22.801 19.596 0.00 0.00 +0.097 C +ATOM 1170 C ALA A 151 13.351 23.754 20.051 0.00 0.00 +0.233 C +ATOM 1171 O ALA A 151 13.261 24.393 21.119 0.00 0.00 -0.274 OA +ATOM 1172 CB ALA A 151 12.281 22.382 18.138 0.00 0.00 -0.038 C +ATOM 1173 N GLY A 152 14.393 23.879 19.246 0.00 0.00 -0.305 N +ATOM 1174 CA GLY A 152 15.573 24.649 19.628 0.00 0.00 +0.088 C +ATOM 1175 C GLY A 152 16.348 24.073 20.818 0.00 0.00 +0.231 C +ATOM 1176 O GLY A 152 17.202 24.758 21.420 0.00 0.00 -0.274 OA +ATOM 1177 N GLY A 153 16.023 22.831 21.164 0.00 0.00 -0.305 N +ATOM 1178 CA GLY A 153 16.782 22.051 22.118 0.00 0.00 +0.088 C +ATOM 1179 C GLY A 153 16.303 22.082 23.546 0.00 0.00 +0.231 C +ATOM 1180 O GLY A 153 16.919 21.435 24.395 0.00 0.00 -0.274 OA +ATOM 1181 N SER A 154 15.237 22.852 23.810 0.00 0.00 -0.301 N +ATOM 1182 CA SER A 154 14.651 22.960 25.146 0.00 0.00 +0.123 C +ATOM 1183 C SER A 154 13.151 22.783 25.180 0.00 0.00 +0.236 C +ATOM 1184 O SER A 154 12.438 22.965 24.150 0.00 0.00 -0.274 OA +ATOM 1185 CB SER A 154 15.005 24.283 25.836 0.00 0.00 +0.071 C +ATOM 1186 OG SER A 154 14.353 25.376 25.217 0.00 0.00 -0.393 OA +ATOM 1187 N PHE A 155 12.693 22.448 26.394 0.00 0.00 -0.302 N +ATOM 1188 CA PHE A 155 11.288 22.362 26.702 0.00 0.00 +0.103 C +ATOM 1189 C PHE A 155 10.985 22.915 28.102 0.00 0.00 +0.234 C +ATOM 1190 O PHE A 155 11.880 22.943 28.982 0.00 0.00 -0.274 OA +ATOM 1191 CB PHE A 155 10.731 20.900 26.472 0.00 0.00 -0.001 C +ATOM 1192 CG PHE A 155 11.220 19.877 27.454 0.00 0.00 -0.045 A +ATOM 1193 CD1 PHE A 155 10.496 19.617 28.617 0.00 0.00 -0.059 A +ATOM 1194 CD2 PHE A 155 12.387 19.107 27.197 0.00 0.00 -0.059 A +ATOM 1195 CE1 PHE A 155 10.952 18.594 29.524 0.00 0.00 -0.062 A +ATOM 1196 CE2 PHE A 155 12.833 18.086 28.115 0.00 0.00 -0.062 A +ATOM 1197 CZ PHE A 155 12.116 17.841 29.257 0.00 0.00 -0.062 A +ATOM 1198 N THR A 156 9.745 23.361 28.310 0.00 0.00 -0.300 N +ATOM 1199 CA THR A 156 9.329 23.774 29.645 0.00 0.00 +0.125 C +ATOM 1200 C THR A 156 8.232 22.894 30.210 0.00 0.00 +0.236 C +ATOM 1201 O THR A 156 7.419 22.315 29.470 0.00 0.00 -0.274 OA +ATOM 1202 CB THR A 156 8.839 25.206 29.657 0.00 0.00 +0.079 C +ATOM 1203 OG1 THR A 156 7.661 25.327 28.824 0.00 0.00 -0.390 OA +ATOM 1204 CG2 THR A 156 9.908 26.194 29.049 0.00 0.00 -0.037 C +ATOM 1205 N VAL A 157 8.206 22.828 31.540 0.00 0.00 -0.302 N +ATOM 1206 CA VAL A 157 7.108 22.253 32.321 0.00 0.00 +0.102 C +ATOM 1207 C VAL A 157 6.724 23.222 33.485 0.00 0.00 +0.234 C +ATOM 1208 O VAL A 157 7.596 23.750 34.183 0.00 0.00 -0.274 OA +ATOM 1209 CB VAL A 157 7.529 20.864 32.925 0.00 0.00 -0.020 C +ATOM 1210 CG1 VAL A 157 6.460 20.343 33.886 0.00 0.00 -0.061 C +ATOM 1211 CG2 VAL A 157 7.852 19.835 31.806 0.00 0.00 -0.061 C +ATOM 1212 N ARG A 158 5.428 23.464 33.656 0.00 0.00 -0.302 N +ATOM 1213 CA ARG A 158 4.898 24.164 34.823 0.00 0.00 +0.099 C +ATOM 1214 C ARG A 158 3.619 23.436 35.240 0.00 0.00 +0.234 C +ATOM 1215 O ARG A 158 2.955 22.766 34.409 0.00 0.00 -0.274 OA +ATOM 1216 CB ARG A 158 4.576 25.617 34.482 0.00 0.00 -0.024 C +ATOM 1217 CG ARG A 158 3.473 25.750 33.419 0.00 0.00 -0.033 C +ATOM 1218 CD ARG A 158 3.117 27.180 32.931 0.00 0.00 +0.018 C +ATOM 1219 NE ARG A 158 2.147 27.127 31.807 0.00 0.00 -0.358 N +ATOM 1220 CZ ARG A 158 0.805 27.006 31.932 0.00 0.00 +0.166 C +ATOM 1221 NH1 ARG A 158 0.238 26.926 33.135 0.00 0.00 -0.372 N +ATOM 1222 NH2 ARG A 158 0.041 26.956 30.843 0.00 0.00 -0.372 N +ATOM 1223 N THR A 159 3.248 23.560 36.507 0.00 0.00 -0.300 N +ATOM 1224 CA THR A 159 1.898 23.154 36.879 0.00 0.00 +0.125 C +ATOM 1225 C THR A 159 0.864 24.110 36.206 0.00 0.00 +0.236 C +ATOM 1226 O THR A 159 1.042 25.347 36.169 0.00 0.00 -0.274 OA +ATOM 1227 CB THR A 159 1.701 23.100 38.398 0.00 0.00 +0.079 C +ATOM 1228 OG1 THR A 159 1.757 24.429 38.888 0.00 0.00 -0.390 OA +ATOM 1229 CG2 THR A 159 2.847 22.388 39.106 0.00 0.00 -0.037 C +ATOM 1230 N ASP A 160 -0.195 23.529 35.643 0.00 0.00 -0.302 N +ATOM 1231 CA ASP A 160 -1.191 24.317 34.919 0.00 0.00 +0.110 C +ATOM 1232 C ASP A 160 -2.283 24.776 35.893 0.00 0.00 +0.235 C +ATOM 1233 O ASP A 160 -2.967 23.964 36.554 0.00 0.00 -0.274 OA +ATOM 1234 CB ASP A 160 -1.776 23.521 33.748 0.00 0.00 +0.076 C +ATOM 1235 CG ASP A 160 -2.626 24.378 32.797 0.00 0.00 +0.358 C +ATOM 1236 OD1 ASP A 160 -2.222 25.511 32.451 0.00 0.00 -0.246 OA +ATOM 1237 OD2 ASP A 160 -3.713 23.987 32.328 0.00 0.00 -0.246 OA +ATOM 1238 N THR A 161 -2.425 26.091 35.987 0.00 0.00 -0.300 N +ATOM 1239 CA THR A 161 -3.520 26.665 36.759 0.00 0.00 +0.125 C +ATOM 1240 C THR A 161 -4.727 27.064 35.861 0.00 0.00 +0.236 C +ATOM 1241 O THR A 161 -5.738 27.556 36.386 0.00 0.00 -0.274 OA +ATOM 1242 CB THR A 161 -3.032 27.850 37.667 0.00 0.00 +0.079 C +ATOM 1243 OG1 THR A 161 -2.494 28.900 36.846 0.00 0.00 -0.390 OA +ATOM 1244 CG2 THR A 161 -1.862 27.427 38.592 0.00 0.00 -0.037 C +ATOM 1245 N GLY A 162 -4.628 26.837 34.541 0.00 0.00 -0.305 N +ATOM 1246 CA GLY A 162 -5.755 26.984 33.627 0.00 0.00 +0.088 C +ATOM 1247 C GLY A 162 -6.997 26.168 34.002 0.00 0.00 +0.231 C +ATOM 1248 O GLY A 162 -7.087 25.609 35.109 0.00 0.00 -0.274 OA +ATOM 1249 N GLU A 163 -7.967 26.111 33.085 0.00 0.00 -0.303 N +ATOM 1250 CA GLU A 163 -9.157 25.265 33.255 0.00 0.00 +0.100 C +ATOM 1251 C GLU A 163 -8.771 23.873 33.873 0.00 0.00 +0.237 C +ATOM 1252 O GLU A 163 -7.954 23.140 33.285 0.00 0.00 -0.274 OA +ATOM 1253 CB GLU A 163 -9.877 25.079 31.919 0.00 0.00 -0.016 C +ATOM 1254 CG GLU A 163 -11.190 24.323 32.022 0.00 0.00 +0.051 C +ATOM 1255 CD GLU A 163 -12.297 25.159 32.633 0.00 0.00 +0.356 C +ATOM 1256 OE1 GLU A 163 -12.436 26.337 32.244 0.00 0.00 -0.246 OA +ATOM 1257 OE2 GLU A 163 -13.026 24.637 33.502 0.00 0.00 -0.246 OA +ATOM 1258 N PRO A 164 -9.166 23.254 34.735 0.00 0.00 -0.288 N +ATOM 1259 CA PRO A 164 -8.962 21.849 35.105 0.00 0.00 +0.102 C +ATOM 1260 C PRO A 164 -9.594 20.940 34.080 0.00 0.00 +0.234 C +ATOM 1261 O PRO A 164 -10.675 21.295 33.633 0.00 0.00 -0.274 OA +ATOM 1262 CB PRO A 164 -9.732 21.711 36.429 0.00 0.00 -0.024 C +ATOM 1263 CG PRO A 164 -9.842 23.072 36.977 0.00 0.00 -0.035 C +ATOM 1264 CD PRO A 164 -9.841 24.003 35.811 0.00 0.00 +0.016 C +ATOM 1265 N MET A 165 -8.985 19.796 33.754 0.00 0.00 -0.302 N +ATOM 1266 CA MET A 165 -9.489 18.963 32.656 0.00 0.00 +0.100 C +ATOM 1267 C MET A 165 -10.053 17.575 33.032 0.00 0.00 +0.234 C +ATOM 1268 O MET A 165 -10.582 16.820 32.165 0.00 0.00 -0.274 OA +ATOM 1269 CB MET A 165 -8.472 18.896 31.501 0.00 0.00 -0.017 C +ATOM 1270 CG MET A 165 -7.141 18.182 31.798 0.00 0.00 -0.004 C +ATOM 1271 SD MET A 165 -5.989 18.540 30.424 0.00 0.00 -0.164 S +ATOM 1272 CE MET A 165 -6.844 17.680 29.131 0.00 0.00 -0.018 C +ATOM 1273 N GLY A 166 -9.984 17.239 34.316 0.00 0.00 -0.305 N +ATOM 1274 CA GLY A 166 -10.573 15.994 34.761 0.00 0.00 +0.088 C +ATOM 1275 C GLY A 166 -9.552 14.864 34.702 0.00 0.00 +0.231 C +ATOM 1276 O GLY A 166 -9.088 14.413 35.748 0.00 0.00 -0.274 OA +ATOM 1277 N ARG A 167 -9.242 14.393 33.492 0.00 0.00 -0.303 N +ATOM 1278 CA ARG A 167 -8.197 13.367 33.204 0.00 0.00 +0.099 C +ATOM 1279 C ARG A 167 -8.053 13.364 31.693 0.00 0.00 +0.234 C +ATOM 1280 O ARG A 167 -9.073 13.430 30.988 0.00 0.00 -0.274 OA +ATOM 1281 CB ARG A 167 -8.599 11.943 33.708 0.00 0.00 -0.024 C +ATOM 1282 CG ARG A 167 -7.554 10.823 33.531 0.00 0.00 -0.033 C +ATOM 1283 CD ARG A 167 -8.126 9.418 33.501 0.00 0.00 +0.018 C +ATOM 1284 NE ARG A 167 -9.121 9.278 32.438 0.00 0.00 -0.358 N +ATOM 1285 CZ ARG A 167 -10.436 9.118 32.610 0.00 0.00 +0.166 C +ATOM 1286 NH1 ARG A 167 -10.956 9.073 33.827 0.00 0.00 -0.372 N +ATOM 1287 NH2 ARG A 167 -11.251 9.034 31.537 0.00 0.00 -0.372 N +ATOM 1288 N GLY A 168 -6.820 13.275 31.188 0.00 0.00 -0.305 N +ATOM 1289 CA GLY A 168 -6.601 13.324 29.758 0.00 0.00 +0.088 C +ATOM 1290 C GLY A 168 -5.431 14.184 29.332 0.00 0.00 +0.231 C +ATOM 1291 O GLY A 168 -4.543 14.489 30.122 0.00 0.00 -0.274 OA +ATOM 1292 N THR A 169 -5.447 14.570 28.060 0.00 0.00 -0.301 N +ATOM 1293 CA THR A 169 -4.352 15.243 27.388 0.00 0.00 +0.125 C +ATOM 1294 C THR A 169 -4.931 16.126 26.298 0.00 0.00 +0.236 C +ATOM 1295 O THR A 169 -5.819 15.693 25.564 0.00 0.00 -0.274 OA +ATOM 1296 CB THR A 169 -3.360 14.202 26.782 0.00 0.00 +0.079 C +ATOM 1297 OG1 THR A 169 -2.825 13.382 27.826 0.00 0.00 -0.390 OA +ATOM 1298 CG2 THR A 169 -2.118 14.890 26.102 0.00 0.00 -0.037 C +ATOM 1299 N LYS A 170 -4.421 17.365 26.216 0.00 0.00 -0.302 N +ATOM 1300 CA LYS A 170 -4.635 18.267 25.058 0.00 0.00 +0.099 C +ATOM 1301 C LYS A 170 -3.275 18.514 24.454 0.00 0.00 +0.234 C +ATOM 1302 O LYS A 170 -2.322 18.890 25.162 0.00 0.00 -0.274 OA +ATOM 1303 CB LYS A 170 -5.214 19.632 25.460 0.00 0.00 -0.026 C +ATOM 1304 CG LYS A 170 -6.435 19.543 26.305 0.00 0.00 -0.053 C +ATOM 1305 CD LYS A 170 -6.913 20.867 26.939 0.00 0.00 -0.069 C +ATOM 1306 CE LYS A 170 -7.179 21.983 25.920 0.00 0.00 -0.096 C +ATOM 1307 NZ LYS A 170 -6.814 23.332 26.506 0.00 0.00 +0.378 N +ATOM 1308 N VAL A 171 -3.177 18.294 23.151 0.00 0.00 -0.302 N +ATOM 1309 CA VAL A 171 -1.976 18.666 22.433 0.00 0.00 +0.102 C +ATOM 1310 C VAL A 171 -2.341 19.848 21.546 0.00 0.00 +0.234 C +ATOM 1311 O VAL A 171 -3.131 19.704 20.610 0.00 0.00 -0.274 OA +ATOM 1312 CB VAL A 171 -1.450 17.507 21.572 0.00 0.00 -0.020 C +ATOM 1313 CG1 VAL A 171 -0.304 18.015 20.673 0.00 0.00 -0.061 C +ATOM 1314 CG2 VAL A 171 -1.059 16.328 22.486 0.00 0.00 -0.061 C +ATOM 1315 N ILE A 172 -1.798 21.020 21.882 0.00 0.00 -0.302 N +ATOM 1316 CA ILE A 172 -2.144 22.236 21.163 0.00 0.00 +0.102 C +ATOM 1317 C ILE A 172 -1.071 22.503 20.101 0.00 0.00 +0.234 C +ATOM 1318 O ILE A 172 0.055 22.835 20.431 0.00 0.00 -0.274 OA +ATOM 1319 CB ILE A 172 -2.312 23.437 22.137 0.00 0.00 -0.017 C +ATOM 1320 CG1 ILE A 172 -3.293 23.077 23.247 0.00 0.00 -0.051 C +ATOM 1321 CG2 ILE A 172 -2.748 24.738 21.373 0.00 0.00 -0.060 C +ATOM 1322 CD1 ILE A 172 -3.299 24.077 24.326 0.00 0.00 -0.065 C +ATOM 1323 N LEU A 173 -1.419 22.299 18.835 0.00 0.00 -0.302 N +ATOM 1324 CA LEU A 173 -0.483 22.519 17.750 0.00 0.00 +0.100 C +ATOM 1325 C LEU A 173 -0.620 23.970 17.364 0.00 0.00 +0.234 C +ATOM 1326 O LEU A 173 -1.678 24.359 16.867 0.00 0.00 -0.274 OA +ATOM 1327 CB LEU A 173 -0.778 21.631 16.552 0.00 0.00 -0.024 C +ATOM 1328 CG LEU A 173 -0.715 20.135 16.783 0.00 0.00 -0.045 C +ATOM 1329 CD1 LEU A 173 -1.256 19.448 15.570 0.00 0.00 -0.063 C +ATOM 1330 CD2 LEU A 173 0.710 19.678 17.138 0.00 0.00 -0.063 C +ATOM 1331 N HIS A 174 0.423 24.775 17.641 0.00 0.00 -0.302 N +ATOM 1332 CA HIS A 174 0.524 26.145 17.112 0.00 0.00 +0.105 C +ATOM 1333 C HIS A 174 1.122 26.091 15.716 0.00 0.00 +0.234 C +ATOM 1334 O HIS A 174 2.321 25.923 15.538 0.00 0.00 -0.274 OA +ATOM 1335 CB HIS A 174 1.397 27.011 18.007 0.00 0.00 +0.018 C +ATOM 1336 CG HIS A 174 0.942 27.052 19.440 0.00 0.00 +0.061 A +ATOM 1337 ND1 HIS A 174 0.040 27.983 19.913 0.00 0.00 -0.241 NA +ATOM 1338 CD2 HIS A 174 1.256 26.269 20.495 0.00 0.00 +0.024 A +ATOM 1339 CE1 HIS A 174 -0.165 27.783 21.202 0.00 0.00 +0.094 A +ATOM 1340 NE2 HIS A 174 0.568 26.751 21.582 0.00 0.00 -0.351 N +ATOM 1341 N LEU A 175 0.275 26.219 14.711 0.00 0.00 -0.302 N +ATOM 1342 CA LEU A 175 0.697 25.911 13.346 0.00 0.00 +0.100 C +ATOM 1343 C LEU A 175 1.639 26.947 12.730 0.00 0.00 +0.234 C +ATOM 1344 O LEU A 175 1.574 28.168 13.041 0.00 0.00 -0.274 OA +ATOM 1345 CB LEU A 175 -0.533 25.714 12.459 0.00 0.00 -0.024 C +ATOM 1346 CG LEU A 175 -1.495 24.553 12.773 0.00 0.00 -0.045 C +ATOM 1347 CD1 LEU A 175 -2.674 24.591 11.847 0.00 0.00 -0.063 C +ATOM 1348 CD2 LEU A 175 -0.815 23.169 12.665 0.00 0.00 -0.063 C +ATOM 1349 N LYS A 176 2.523 26.442 11.859 0.00 0.00 -0.302 N +ATOM 1350 CA LYS A 176 3.329 27.288 11.006 0.00 0.00 +0.099 C +ATOM 1351 C LYS A 176 2.389 28.019 10.061 0.00 0.00 +0.234 C +ATOM 1352 O LYS A 176 1.381 27.433 9.595 0.00 0.00 -0.274 OA +ATOM 1353 CB LYS A 176 4.300 26.451 10.190 0.00 0.00 -0.026 C +ATOM 1354 CG LYS A 176 5.390 25.729 10.977 0.00 0.00 -0.053 C +ATOM 1355 CD LYS A 176 6.216 24.824 10.043 0.00 0.00 -0.069 C +ATOM 1356 CE LYS A 176 6.796 23.628 10.780 0.00 0.00 -0.096 C +ATOM 1357 NZ LYS A 176 8.001 23.028 10.127 0.00 0.00 +0.378 N +ATOM 1358 N GLU A 177 2.750 29.264 9.738 0.00 0.00 -0.302 N +ATOM 1359 CA GLU A 177 2.039 30.124 8.767 0.00 0.00 +0.100 C +ATOM 1360 C GLU A 177 1.515 29.474 7.487 0.00 0.00 +0.234 C +ATOM 1361 O GLU A 177 0.410 29.788 7.023 0.00 0.00 -0.274 OA +ATOM 1362 CB GLU A 177 2.942 31.292 8.375 0.00 0.00 -0.016 C +ATOM 1363 CG GLU A 177 2.326 32.355 7.453 0.00 0.00 +0.051 C +ATOM 1364 CD GLU A 177 3.204 33.596 7.420 0.00 0.00 +0.356 C +ATOM 1365 OE1 GLU A 177 4.284 33.513 6.798 0.00 0.00 -0.246 OA +ATOM 1366 OE2 GLU A 177 2.859 34.623 8.060 0.00 0.00 -0.246 OA +ATOM 1367 N ASP A 178 2.311 28.579 6.907 0.00 0.00 -0.302 N +ATOM 1368 CA ASP A 178 1.945 27.940 5.651 0.00 0.00 +0.110 C +ATOM 1369 C ASP A 178 1.312 26.556 5.864 0.00 0.00 +0.234 C +ATOM 1370 O ASP A 178 1.190 25.766 4.916 0.00 0.00 -0.274 OA +ATOM 1371 CB ASP A 178 3.164 27.907 4.693 0.00 0.00 +0.076 C +ATOM 1372 CG ASP A 178 4.344 27.079 5.245 0.00 0.00 +0.358 C +ATOM 1373 OD1 ASP A 178 4.309 26.676 6.438 0.00 0.00 -0.246 OA +ATOM 1374 OD2 ASP A 178 5.357 26.781 4.558 0.00 0.00 -0.246 OA +ATOM 1375 N GLN A 179 0.887 26.285 7.099 0.00 0.00 -0.302 N +ATOM 1376 CA GLN A 179 0.232 25.012 7.453 0.00 0.00 +0.100 C +ATOM 1377 C GLN A 179 -1.253 25.142 7.878 0.00 0.00 +0.234 C +ATOM 1378 O GLN A 179 -1.851 24.188 8.384 0.00 0.00 -0.274 OA +ATOM 1379 CB GLN A 179 1.031 24.295 8.535 0.00 0.00 -0.018 C +ATOM 1380 CG GLN A 179 2.411 23.790 8.135 0.00 0.00 +0.026 C +ATOM 1381 CD GLN A 179 2.524 23.177 6.706 0.00 0.00 +0.211 C +ATOM 1382 OE1 GLN A 179 3.406 23.561 5.945 0.00 0.00 -0.276 OA +ATOM 1383 NE2 GLN A 179 1.685 22.225 6.382 0.00 0.00 -0.329 N +ATOM 1384 N THR A 180 -1.845 26.320 7.654 0.00 0.00 -0.300 N +ATOM 1385 CA THR A 180 -3.233 26.604 8.024 0.00 0.00 +0.125 C +ATOM 1386 C THR A 180 -4.281 25.768 7.297 0.00 0.00 +0.236 C +ATOM 1387 O THR A 180 -5.470 25.829 7.639 0.00 0.00 -0.274 OA +ATOM 1388 CB THR A 180 -3.571 28.086 7.903 0.00 0.00 +0.079 C +ATOM 1389 OG1 THR A 180 -3.348 28.514 6.559 0.00 0.00 -0.390 OA +ATOM 1390 CG2 THR A 180 -2.592 28.937 8.719 0.00 0.00 -0.037 C +ATOM 1391 N GLU A 181 -3.857 24.933 6.357 0.00 0.00 -0.302 N +ATOM 1392 CA GLU A 181 -4.811 24.015 5.740 0.00 0.00 +0.100 C +ATOM 1393 C GLU A 181 -5.399 23.022 6.759 0.00 0.00 +0.234 C +ATOM 1394 O GLU A 181 -6.515 22.494 6.582 0.00 0.00 -0.274 OA +ATOM 1395 CB GLU A 181 -4.166 23.293 4.554 0.00 0.00 -0.016 C +ATOM 1396 CG GLU A 181 -3.260 22.149 4.939 0.00 0.00 +0.051 C +ATOM 1397 CD GLU A 181 -2.479 21.594 3.750 0.00 0.00 +0.356 C +ATOM 1398 OE1 GLU A 181 -1.485 22.217 3.365 0.00 0.00 -0.246 OA +ATOM 1399 OE2 GLU A 181 -2.854 20.533 3.198 0.00 0.00 -0.246 OA +ATOM 1400 N TYR A 182 -4.642 22.764 7.824 0.00 0.00 -0.302 N +ATOM 1401 CA TYR A 182 -5.073 21.816 8.851 0.00 0.00 +0.103 C +ATOM 1402 C TYR A 182 -6.069 22.414 9.838 0.00 0.00 +0.234 C +ATOM 1403 O TYR A 182 -6.462 21.782 10.806 0.00 0.00 -0.274 OA +ATOM 1404 CB TYR A 182 -3.858 21.205 9.528 0.00 0.00 -0.001 C +ATOM 1405 CG TYR A 182 -2.996 20.510 8.503 0.00 0.00 -0.045 A +ATOM 1406 CD1 TYR A 182 -3.448 19.358 7.861 0.00 0.00 -0.055 A +ATOM 1407 CD2 TYR A 182 -1.752 21.037 8.142 0.00 0.00 -0.055 A +ATOM 1408 CE1 TYR A 182 -2.663 18.725 6.880 0.00 0.00 -0.020 A +ATOM 1409 CE2 TYR A 182 -0.948 20.419 7.168 0.00 0.00 -0.020 A +ATOM 1410 CZ TYR A 182 -1.419 19.263 6.538 0.00 0.00 +0.117 A +ATOM 1411 OH TYR A 182 -0.645 18.639 5.596 0.00 0.00 -0.507 OA +ATOM 1412 N LEU A 183 -6.494 23.636 9.554 0.00 0.00 -0.302 N +ATOM 1413 CA LEU A 183 -7.568 24.301 10.269 0.00 0.00 +0.100 C +ATOM 1414 C LEU A 183 -8.874 24.222 9.480 0.00 0.00 +0.234 C +ATOM 1415 O LEU A 183 -9.906 24.668 9.956 0.00 0.00 -0.274 OA +ATOM 1416 CB LEU A 183 -7.218 25.789 10.499 0.00 0.00 -0.024 C +ATOM 1417 CG LEU A 183 -6.016 26.209 11.373 0.00 0.00 -0.045 C +ATOM 1418 CD1 LEU A 183 -5.775 27.696 11.268 0.00 0.00 -0.063 C +ATOM 1419 CD2 LEU A 183 -6.206 25.798 12.819 0.00 0.00 -0.063 C +ATOM 1420 N GLU A 184 -8.833 23.693 8.265 0.00 0.00 -0.302 N +ATOM 1421 CA GLU A 184 -10.013 23.661 7.405 0.00 0.00 +0.100 C +ATOM 1422 C GLU A 184 -10.749 22.351 7.602 0.00 0.00 +0.234 C +ATOM 1423 O GLU A 184 -10.133 21.257 7.662 0.00 0.00 -0.274 OA +ATOM 1424 CB GLU A 184 -9.608 23.763 5.933 0.00 0.00 -0.016 C +ATOM 1425 CG GLU A 184 -9.537 25.154 5.323 0.00 0.00 +0.051 C +ATOM 1426 CD GLU A 184 -8.730 25.094 4.024 0.00 0.00 +0.356 C +ATOM 1427 OE1 GLU A 184 -9.058 24.242 3.117 0.00 0.00 -0.246 OA +ATOM 1428 OE2 GLU A 184 -7.732 25.865 3.915 0.00 0.00 -0.246 OA +ATOM 1429 N GLU A 185 -12.069 22.448 7.649 0.00 0.00 -0.302 N +ATOM 1430 CA GLU A 185 -12.880 21.303 8.052 0.00 0.00 +0.100 C +ATOM 1431 C GLU A 185 -12.770 20.094 7.090 0.00 0.00 +0.234 C +ATOM 1432 O GLU A 185 -12.565 18.949 7.513 0.00 0.00 -0.274 OA +ATOM 1433 CB GLU A 185 -14.329 21.747 8.212 0.00 0.00 -0.016 C +ATOM 1434 CG GLU A 185 -15.309 20.586 8.320 0.00 0.00 +0.051 C +ATOM 1435 CD GLU A 185 -16.696 21.061 8.616 0.00 0.00 +0.356 C +ATOM 1436 OE1 GLU A 185 -17.093 22.138 8.081 0.00 0.00 -0.246 OA +ATOM 1437 OE2 GLU A 185 -17.378 20.356 9.397 0.00 0.00 -0.246 OA +ATOM 1438 N ARG A 186 -12.927 20.379 5.807 0.00 0.00 -0.302 N +ATOM 1439 CA ARG A 186 -12.861 19.385 4.747 0.00 0.00 +0.099 C +ATOM 1440 C ARG A 186 -11.508 18.675 4.747 0.00 0.00 +0.234 C +ATOM 1441 O ARG A 186 -11.435 17.477 4.467 0.00 0.00 -0.274 OA +ATOM 1442 CB ARG A 186 -13.137 20.046 3.387 0.00 0.00 -0.024 C +ATOM 1443 CG ARG A 186 -12.137 21.172 3.114 0.00 0.00 -0.033 C +ATOM 1444 CD ARG A 186 -12.683 22.428 2.449 0.00 0.00 +0.018 C +ATOM 1445 NE ARG A 186 -11.596 23.281 1.959 0.00 0.00 -0.358 N +ATOM 1446 CZ ARG A 186 -11.611 23.912 0.786 0.00 0.00 +0.166 C +ATOM 1447 NH1 ARG A 186 -12.652 23.792 -0.034 0.00 0.00 -0.372 N +ATOM 1448 NH2 ARG A 186 -10.576 24.661 0.428 0.00 0.00 -0.372 N +ATOM 1449 N ARG A 187 -10.457 19.424 5.091 0.00 0.00 -0.302 N +ATOM 1450 CA ARG A 187 -9.085 18.912 5.148 0.00 0.00 +0.099 C +ATOM 1451 C ARG A 187 -8.959 17.893 6.263 0.00 0.00 +0.234 C +ATOM 1452 O ARG A 187 -8.464 16.792 6.020 0.00 0.00 -0.274 OA +ATOM 1453 CB ARG A 187 -8.058 20.067 5.301 0.00 0.00 -0.024 C +ATOM 1454 CG ARG A 187 -6.595 19.697 5.120 0.00 0.00 -0.033 C +ATOM 1455 CD ARG A 187 -6.251 18.804 3.909 0.00 0.00 +0.018 C +ATOM 1456 NE ARG A 187 -4.802 18.570 3.782 0.00 0.00 -0.358 N +ATOM 1457 CZ ARG A 187 -4.234 17.402 3.482 0.00 0.00 +0.166 C +ATOM 1458 NH1 ARG A 187 -4.978 16.328 3.242 0.00 0.00 -0.372 N +ATOM 1459 NH2 ARG A 187 -2.910 17.302 3.395 0.00 0.00 -0.372 N +ATOM 1460 N ILE A 188 -9.411 18.260 7.470 0.00 0.00 -0.302 N +ATOM 1461 CA ILE A 188 -9.326 17.376 8.649 0.00 0.00 +0.102 C +ATOM 1462 C ILE A 188 -10.137 16.092 8.433 0.00 0.00 +0.234 C +ATOM 1463 O ILE A 188 -9.594 14.994 8.690 0.00 0.00 -0.274 OA +ATOM 1464 CB ILE A 188 -9.686 18.107 10.007 0.00 0.00 -0.017 C +ATOM 1465 CG1 ILE A 188 -8.801 19.338 10.232 0.00 0.00 -0.051 C +ATOM 1466 CG2 ILE A 188 -9.582 17.153 11.200 0.00 0.00 -0.060 C +ATOM 1467 CD1 ILE A 188 -9.210 20.296 11.337 0.00 0.00 -0.065 C +ATOM 1468 N LYS A 189 -11.389 16.232 7.938 0.00 0.00 -0.302 N +ATOM 1469 CA LYS A 189 -12.281 15.108 7.616 0.00 0.00 +0.099 C +ATOM 1470 C LYS A 189 -11.587 14.151 6.663 0.00 0.00 +0.234 C +ATOM 1471 O LYS A 189 -11.546 12.938 6.899 0.00 0.00 -0.274 OA +ATOM 1472 CB LYS A 189 -13.540 15.591 6.878 0.00 0.00 -0.026 C +ATOM 1473 CG LYS A 189 -14.759 15.911 7.688 0.00 0.00 -0.053 C +ATOM 1474 CD LYS A 189 -16.021 15.874 6.811 0.00 0.00 -0.069 C +ATOM 1475 CE LYS A 189 -17.196 16.493 7.559 0.00 0.00 -0.096 C +ATOM 1476 NZ LYS A 189 -17.194 17.979 7.449 0.00 0.00 +0.378 N +ATOM 1477 N GLU A 190 -11.077 14.716 5.558 0.00 0.00 -0.302 N +ATOM 1478 CA GLU A 190 -10.288 13.958 4.597 0.00 0.00 +0.100 C +ATOM 1479 C GLU A 190 -9.183 13.075 5.269 0.00 0.00 +0.234 C +ATOM 1480 O GLU A 190 -9.138 11.855 5.086 0.00 0.00 -0.274 OA +ATOM 1481 CB GLU A 190 -9.706 14.909 3.552 0.00 0.00 -0.016 C +ATOM 1482 CG GLU A 190 -8.987 14.194 2.432 0.00 0.00 +0.051 C +ATOM 1483 CD GLU A 190 -8.306 15.169 1.516 0.00 0.00 +0.356 C +ATOM 1484 OE1 GLU A 190 -7.708 16.135 2.041 0.00 0.00 -0.246 OA +ATOM 1485 OE2 GLU A 190 -8.401 14.963 0.277 0.00 0.00 -0.246 OA +ATOM 1486 N ILE A 191 -8.323 13.710 6.066 0.00 0.00 -0.302 N +ATOM 1487 CA ILE A 191 -7.215 13.011 6.744 0.00 0.00 +0.102 C +ATOM 1488 C ILE A 191 -7.707 11.953 7.756 0.00 0.00 +0.234 C +ATOM 1489 O ILE A 191 -7.222 10.814 7.782 0.00 0.00 -0.274 OA +ATOM 1490 CB ILE A 191 -6.313 14.040 7.440 0.00 0.00 -0.017 C +ATOM 1491 CG1 ILE A 191 -5.707 14.999 6.407 0.00 0.00 -0.051 C +ATOM 1492 CG2 ILE A 191 -5.202 13.347 8.201 0.00 0.00 -0.060 C +ATOM 1493 CD1 ILE A 191 -5.090 16.288 7.036 0.00 0.00 -0.065 C +ATOM 1494 N VAL A 192 -8.680 12.339 8.595 0.00 0.00 -0.302 N +ATOM 1495 CA VAL A 192 -9.261 11.385 9.531 0.00 0.00 +0.102 C +ATOM 1496 C VAL A 192 -9.813 10.197 8.793 0.00 0.00 +0.234 C +ATOM 1497 O VAL A 192 -9.553 9.082 9.177 0.00 0.00 -0.274 OA +ATOM 1498 CB VAL A 192 -10.284 12.010 10.498 0.00 0.00 -0.020 C +ATOM 1499 CG1 VAL A 192 -11.010 10.906 11.334 0.00 0.00 -0.061 C +ATOM 1500 CG2 VAL A 192 -9.586 13.044 11.381 0.00 0.00 -0.061 C +ATOM 1501 N LYS A 193 -10.517 10.430 7.696 0.00 0.00 -0.302 N +ATOM 1502 CA LYS A 193 -11.107 9.334 6.950 0.00 0.00 +0.099 C +ATOM 1503 C LYS A 193 -10.036 8.442 6.281 0.00 0.00 +0.234 C +ATOM 1504 O LYS A 193 -10.187 7.226 6.202 0.00 0.00 -0.274 OA +ATOM 1505 CB LYS A 193 -12.107 9.883 5.929 0.00 0.00 -0.026 C +ATOM 1506 CG LYS A 193 -12.557 8.853 4.906 0.00 0.00 -0.053 C +ATOM 1507 CD LYS A 193 -13.692 9.431 4.022 0.00 0.00 -0.069 C +ATOM 1508 CE LYS A 193 -13.995 8.505 2.807 0.00 0.00 -0.096 C +ATOM 1509 NZ LYS A 193 -15.484 8.309 2.617 0.00 0.00 +0.378 N +ATOM 1510 N LYS A 194 -8.967 9.077 5.794 0.00 0.00 -0.302 N +ATOM 1511 CA LYS A 194 -7.860 8.411 5.097 0.00 0.00 +0.099 C +ATOM 1512 C LYS A 194 -6.956 7.533 6.001 0.00 0.00 +0.234 C +ATOM 1513 O LYS A 194 -6.557 6.428 5.606 0.00 0.00 -0.274 OA +ATOM 1514 CB LYS A 194 -7.051 9.481 4.340 0.00 0.00 -0.026 C +ATOM 1515 CG LYS A 194 -5.703 9.069 3.788 0.00 0.00 -0.053 C +ATOM 1516 CD LYS A 194 -5.163 10.141 2.825 0.00 0.00 -0.069 C +ATOM 1517 CE LYS A 194 -4.092 9.531 1.873 0.00 0.00 -0.096 C +ATOM 1518 NZ LYS A 194 -3.273 10.538 1.042 0.00 0.00 +0.378 N +ATOM 1519 N HIS A 195 -6.661 8.013 7.214 0.00 0.00 -0.302 N +ATOM 1520 CA HIS A 195 -5.632 7.414 8.072 0.00 0.00 +0.105 C +ATOM 1521 C HIS A 195 -6.141 6.928 9.403 0.00 0.00 +0.234 C +ATOM 1522 O HIS A 195 -5.452 6.140 10.069 0.00 0.00 -0.274 OA +ATOM 1523 CB HIS A 195 -4.513 8.424 8.374 0.00 0.00 +0.016 C +ATOM 1524 CG HIS A 195 -3.761 8.890 7.164 0.00 0.00 +0.038 A +ATOM 1525 ND1 HIS A 195 -3.040 8.031 6.352 0.00 0.00 -0.348 N +ATOM 1526 CD2 HIS A 195 -3.602 10.127 6.637 0.00 0.00 +0.048 A +ATOM 1527 CE1 HIS A 195 -2.468 8.725 5.382 0.00 0.00 +0.094 A +ATOM 1528 NE2 HIS A 195 -2.802 9.995 5.525 0.00 0.00 -0.244 N +ATOM 1529 N SER A 196 -7.318 7.400 9.811 0.00 0.00 -0.301 N +ATOM 1530 CA SER A 196 -7.788 7.168 11.182 0.00 0.00 +0.123 C +ATOM 1531 C SER A 196 -9.214 6.648 11.262 0.00 0.00 +0.236 C +ATOM 1532 O SER A 196 -9.891 6.827 12.276 0.00 0.00 -0.274 OA +ATOM 1533 CB SER A 196 -7.634 8.443 12.034 0.00 0.00 +0.071 C +ATOM 1534 OG SER A 196 -6.276 8.836 12.134 0.00 0.00 -0.393 OA +ATOM 1535 N GLN A 197 -9.657 5.992 10.196 0.00 0.00 -0.302 N +ATOM 1536 CA GLN A 197 -11.070 5.585 10.068 0.00 0.00 +0.100 C +ATOM 1537 C GLN A 197 -11.509 4.476 11.014 0.00 0.00 +0.234 C +ATOM 1538 O GLN A 197 -12.672 4.377 11.298 0.00 0.00 -0.274 OA +ATOM 1539 CB GLN A 197 -11.413 5.226 8.618 0.00 0.00 -0.018 C +ATOM 1540 CG GLN A 197 -10.749 3.948 8.115 0.00 0.00 +0.026 C +ATOM 1541 CD GLN A 197 -9.452 4.135 7.278 0.00 0.00 +0.211 C +ATOM 1542 OE1 GLN A 197 -8.344 4.364 7.825 0.00 0.00 -0.276 OA +ATOM 1543 NE2 GLN A 197 -9.583 3.974 5.962 0.00 0.00 -0.329 N +ATOM 1544 N PHE A 198 -10.577 3.678 11.543 0.00 0.00 -0.302 N +ATOM 1545 CA PHE A 198 -10.929 2.537 12.394 0.00 0.00 +0.103 C +ATOM 1546 C PHE A 198 -10.567 2.681 13.871 0.00 0.00 +0.234 C +ATOM 1547 O PHE A 198 -10.378 1.697 14.583 0.00 0.00 -0.274 OA +ATOM 1548 CB PHE A 198 -10.333 1.260 11.796 0.00 0.00 -0.001 C +ATOM 1549 CG PHE A 198 -10.953 0.897 10.484 0.00 0.00 -0.045 A +ATOM 1550 CD1 PHE A 198 -12.353 0.765 10.384 0.00 0.00 -0.059 A +ATOM 1551 CD2 PHE A 198 -10.162 0.740 9.343 0.00 0.00 -0.059 A +ATOM 1552 CE1 PHE A 198 -12.976 0.445 9.159 0.00 0.00 -0.062 A +ATOM 1553 CE2 PHE A 198 -10.753 0.427 8.111 0.00 0.00 -0.062 A +ATOM 1554 CZ PHE A 198 -12.175 0.277 8.007 0.00 0.00 -0.062 A +ATOM 1555 N ILE A 199 -10.463 3.921 14.323 0.00 0.00 -0.302 N +ATOM 1556 CA ILE A 199 -10.191 4.179 15.730 0.00 0.00 +0.102 C +ATOM 1557 C ILE A 199 -11.442 3.829 16.589 0.00 0.00 +0.234 C +ATOM 1558 O ILE A 199 -12.563 4.175 16.207 0.00 0.00 -0.274 OA +ATOM 1559 CB ILE A 199 -9.687 5.632 15.895 0.00 0.00 -0.017 C +ATOM 1560 CG1 ILE A 199 -8.361 5.819 15.107 0.00 0.00 -0.051 C +ATOM 1561 CG2 ILE A 199 -9.629 6.054 17.400 0.00 0.00 -0.060 C +ATOM 1562 CD1 ILE A 199 -7.081 5.330 15.834 0.00 0.00 -0.065 C +ATOM 1563 N GLY A 200 -11.256 3.128 17.707 0.00 0.00 -0.305 N +ATOM 1564 CA GLY A 200 -12.378 2.627 18.490 0.00 0.00 +0.088 C +ATOM 1565 C GLY A 200 -12.975 3.518 19.571 0.00 0.00 +0.231 C +ATOM 1566 O GLY A 200 -13.419 3.030 20.644 0.00 0.00 -0.274 OA +ATOM 1567 N TYR A 201 -12.971 4.826 19.313 0.00 0.00 -0.302 N +ATOM 1568 CA TYR A 201 -13.522 5.816 20.227 0.00 0.00 +0.104 C +ATOM 1569 C TYR A 201 -14.132 6.822 19.305 0.00 0.00 +0.237 C +ATOM 1570 O TYR A 201 -13.684 6.959 18.163 0.00 0.00 -0.274 OA +ATOM 1571 CB TYR A 201 -12.405 6.457 21.080 0.00 0.00 -0.001 C +ATOM 1572 CG TYR A 201 -11.697 5.417 21.929 0.00 0.00 -0.045 A +ATOM 1573 CD1 TYR A 201 -12.247 5.010 23.164 0.00 0.00 -0.055 A +ATOM 1574 CD2 TYR A 201 -10.518 4.774 21.472 0.00 0.00 -0.055 A +ATOM 1575 CE1 TYR A 201 -11.642 4.030 23.931 0.00 0.00 -0.020 A +ATOM 1576 CE2 TYR A 201 -9.904 3.775 22.232 0.00 0.00 -0.020 A +ATOM 1577 CZ TYR A 201 -10.475 3.416 23.473 0.00 0.00 +0.117 A +ATOM 1578 OH TYR A 201 -9.906 2.441 24.265 0.00 0.00 -0.507 OA +ATOM 1579 N PRO A 202 -15.154 7.532 19.757 0.00 0.00 -0.288 N +ATOM 1580 CA PRO A 202 -15.707 8.596 18.920 0.00 0.00 +0.102 C +ATOM 1581 C PRO A 202 -14.663 9.710 18.809 0.00 0.00 +0.234 C +ATOM 1582 O PRO A 202 -14.001 10.058 19.784 0.00 0.00 -0.274 OA +ATOM 1583 CB PRO A 202 -16.977 9.044 19.680 0.00 0.00 -0.024 C +ATOM 1584 CG PRO A 202 -16.987 8.305 21.006 0.00 0.00 -0.035 C +ATOM 1585 CD PRO A 202 -15.827 7.421 21.069 0.00 0.00 +0.016 C +ATOM 1586 N ILE A 203 -14.467 10.181 17.586 0.00 0.00 -0.302 N +ATOM 1587 CA ILE A 203 -13.636 11.327 17.261 0.00 0.00 +0.102 C +ATOM 1588 C ILE A 203 -14.542 12.450 16.748 0.00 0.00 +0.234 C +ATOM 1589 O ILE A 203 -15.064 12.371 15.635 0.00 0.00 -0.274 OA +ATOM 1590 CB ILE A 203 -12.641 10.969 16.152 0.00 0.00 -0.017 C +ATOM 1591 CG1 ILE A 203 -11.762 9.770 16.549 0.00 0.00 -0.051 C +ATOM 1592 CG2 ILE A 203 -11.852 12.231 15.651 0.00 0.00 -0.060 C +ATOM 1593 CD1 ILE A 203 -10.824 9.348 15.419 0.00 0.00 -0.065 C +ATOM 1594 N THR A 204 -14.693 13.514 17.533 0.00 0.00 -0.300 N +ATOM 1595 CA THR A 204 -15.546 14.632 17.117 0.00 0.00 +0.125 C +ATOM 1596 C THR A 204 -14.735 15.773 16.502 0.00 0.00 +0.236 C +ATOM 1597 O THR A 204 -13.888 16.398 17.166 0.00 0.00 -0.274 OA +ATOM 1598 CB THR A 204 -16.314 15.117 18.313 0.00 0.00 +0.079 C +ATOM 1599 OG1 THR A 204 -17.034 13.998 18.865 0.00 0.00 -0.390 OA +ATOM 1600 CG2 THR A 204 -17.418 16.193 17.932 0.00 0.00 -0.037 C +ATOM 1601 N LEU A 205 -14.991 16.048 15.221 0.00 0.00 -0.302 N +ATOM 1602 CA LEU A 205 -14.387 17.202 14.590 0.00 0.00 +0.100 C +ATOM 1603 C LEU A 205 -15.249 18.465 14.808 0.00 0.00 +0.234 C +ATOM 1604 O LEU A 205 -16.263 18.688 14.125 0.00 0.00 -0.274 OA +ATOM 1605 CB LEU A 205 -14.074 16.914 13.109 0.00 0.00 -0.024 C +ATOM 1606 CG LEU A 205 -13.577 18.142 12.302 0.00 0.00 -0.045 C +ATOM 1607 CD1 LEU A 205 -12.250 18.801 12.845 0.00 0.00 -0.063 C +ATOM 1608 CD2 LEU A 205 -13.507 17.839 10.826 0.00 0.00 -0.063 C +ATOM 1609 N PHE A 206 -14.830 19.277 15.781 0.00 0.00 -0.302 N +ATOM 1610 CA PHE A 206 -15.433 20.571 16.079 0.00 0.00 +0.103 C +ATOM 1611 C PHE A 206 -15.277 21.500 14.868 0.00 0.00 +0.234 C +ATOM 1612 O PHE A 206 -14.238 21.495 14.191 0.00 0.00 -0.274 OA +ATOM 1613 CB PHE A 206 -14.726 21.255 17.261 0.00 0.00 -0.001 C +ATOM 1614 CG PHE A 206 -15.111 20.761 18.640 0.00 0.00 -0.045 A +ATOM 1615 CD1 PHE A 206 -15.183 19.383 18.953 0.00 0.00 -0.059 A +ATOM 1616 CD2 PHE A 206 -15.287 21.681 19.679 0.00 0.00 -0.059 A +ATOM 1617 CE1 PHE A 206 -15.497 18.954 20.256 0.00 0.00 -0.062 A +ATOM 1618 CE2 PHE A 206 -15.588 21.264 20.975 0.00 0.00 -0.062 A +ATOM 1619 CZ PHE A 206 -15.716 19.897 21.270 0.00 0.00 -0.062 A +ATOM 1620 N VAL A 207 -16.293 22.324 14.611 0.00 0.00 -0.302 N +ATOM 1621 CA VAL A 207 -16.212 23.301 13.531 0.00 0.00 +0.102 C +ATOM 1622 C VAL A 207 -16.122 24.734 14.097 0.00 0.00 +0.234 C +ATOM 1623 O VAL A 207 -16.483 24.967 15.232 0.00 0.00 -0.274 OA +ATOM 1624 CB VAL A 207 -17.369 23.118 12.521 0.00 0.00 -0.020 C +ATOM 1625 CG1 VAL A 207 -17.476 21.681 12.113 0.00 0.00 -0.061 C +ATOM 1626 CG2 VAL A 207 -18.668 23.536 13.095 0.00 0.00 -0.061 C +ATOM 1627 N GLU A 208 -15.619 25.690 13.330 0.00 0.00 -0.302 N +ATOM 1628 CA GLU A 208 -15.616 27.088 13.785 0.00 0.00 +0.100 C +ATOM 1629 C GLU A 208 -16.912 27.809 13.411 0.00 0.00 +0.234 C +ATOM 1630 O GLU A 208 -17.365 27.664 12.274 0.00 0.00 -0.274 OA +ATOM 1631 CB GLU A 208 -14.450 27.765 13.143 0.00 0.00 -0.016 C +ATOM 1632 CG GLU A 208 -13.156 27.273 13.733 0.00 0.00 +0.051 C +ATOM 1633 CD GLU A 208 -12.051 28.292 13.569 0.00 0.00 +0.356 C +ATOM 1634 OE1 GLU A 208 -12.191 29.432 14.068 0.00 0.00 -0.246 OA +ATOM 1635 OE2 GLU A 208 -11.062 27.934 12.915 0.00 0.00 -0.246 OA +ATOM 1636 N LYS A 209 -17.505 28.648 14.271 0.00 0.00 -0.301 N +ATOM 1637 CA LYS A 209 -16.885 29.440 15.328 0.00 0.00 +0.125 C +ATOM 1638 C LYS A 209 -17.851 29.626 16.544 0.00 0.00 +0.376 C +ATOM 1639 O LYS A 209 -17.476 29.652 17.739 0.00 0.00 -0.244 OA +ATOM 1640 CB LYS A 209 -16.523 30.812 14.719 0.00 0.00 -0.024 C +ATOM 1641 CG LYS A 209 -17.281 31.147 13.409 0.00 0.00 -0.053 C +ATOM 1642 CD LYS A 209 -16.362 31.743 12.340 0.00 0.00 -0.069 C +ATOM 1643 CE LYS A 209 -16.928 31.544 10.938 0.00 0.00 -0.096 C +ATOM 1644 NZ LYS A 209 -17.737 32.741 10.567 0.00 0.00 +0.378 N +ATOM 1645 OXT LYS A 209 -18.735 29.686 15.733 0.00 0.00 -0.244 OA +ATOM 1646 H GLU A 1 5.674 28.707 38.881 0.00 0.00 +0.000 HD +ATOM 1647 H GLU A 1 6.561 29.066 40.244 0.00 0.00 +0.000 HD +ATOM 1648 H GLU A 1 6.373 27.482 39.766 0.00 0.00 +0.000 HD +ATOM 1649 H VAL A 2 7.856 29.339 36.134 0.00 0.00 +0.000 HD +ATOM 1650 H GLU A 3 8.800 25.205 34.664 0.00 0.00 +0.000 HD +ATOM 1651 H THR A 4 13.244 25.289 33.648 0.00 0.00 +0.000 HD +ATOM 1652 H THR A 4 12.073 26.787 30.453 0.00 0.00 +0.000 HD +ATOM 1653 H PHE A 5 13.306 22.746 29.979 0.00 0.00 +0.000 HD +ATOM 1654 H ALA A 6 17.151 20.416 29.918 0.00 0.00 +0.000 HD +ATOM 1655 H PHE A 7 16.215 19.702 25.459 0.00 0.00 +0.000 HD +ATOM 1656 H GLN A 8 16.557 15.099 26.000 0.00 0.00 +0.000 HD +ATOM 1657 H GLN A 8 19.121 10.437 26.678 0.00 0.00 +0.000 HD +ATOM 1658 H GLN A 8 17.853 9.319 26.455 0.00 0.00 +0.000 HD +ATOM 1659 H ALA A 9 20.914 14.651 24.317 0.00 0.00 +0.000 HD +ATOM 1660 H GLU A 10 20.023 12.956 22.154 0.00 0.00 +0.000 HD +ATOM 1661 H ILE A 11 17.427 13.157 21.798 0.00 0.00 +0.000 HD +ATOM 1662 H ALA A 12 17.139 15.952 21.337 0.00 0.00 +0.000 HD +ATOM 1663 H GLN A 13 18.221 15.429 18.844 0.00 0.00 +0.000 HD +ATOM 1664 H GLN A 13 21.992 14.112 13.598 0.00 0.00 +0.000 HD +ATOM 1665 H GLN A 13 22.903 12.860 14.312 0.00 0.00 +0.000 HD +ATOM 1666 H LEU A 14 16.928 13.870 17.006 0.00 0.00 +0.000 HD +ATOM 1667 H MET A 15 14.560 15.969 17.183 0.00 0.00 +0.000 HD +ATOM 1668 H SER A 16 15.774 18.185 15.745 0.00 0.00 +0.000 HD +ATOM 1669 H SER A 16 17.300 20.782 15.594 0.00 0.00 +0.000 HD +ATOM 1670 H LEU A 17 16.199 16.862 13.306 0.00 0.00 +0.000 HD +ATOM 1671 H ILE A 18 13.381 16.564 12.555 0.00 0.00 +0.000 HD +ATOM 1672 H ILE A 19 12.403 18.938 12.275 0.00 0.00 +0.000 HD +ATOM 1673 H ASN A 20 14.044 19.538 10.101 0.00 0.00 +0.000 HD +ATOM 1674 H ASN A 20 17.905 20.377 10.536 0.00 0.00 +0.000 HD +ATOM 1675 H ASN A 20 17.814 21.885 11.329 0.00 0.00 +0.000 HD +ATOM 1676 H THR A 21 14.221 18.059 8.084 0.00 0.00 +0.000 HD +ATOM 1677 H THR A 21 15.777 15.858 6.671 0.00 0.00 +0.000 HD +ATOM 1678 H PHE A 22 14.110 17.921 3.410 0.00 0.00 +0.000 HD +ATOM 1679 H TYR A 23 9.629 18.205 3.180 0.00 0.00 +0.000 HD +ATOM 1680 H TYR A 23 6.104 10.066 4.122 0.00 0.00 +0.000 HD +ATOM 1681 H SER A 24 7.431 15.944 1.087 0.00 0.00 +0.000 HD +ATOM 1682 H SER A 24 6.392 18.773 -0.150 0.00 0.00 +0.000 HD +ATOM 1683 H ASN A 25 5.427 14.627 2.323 0.00 0.00 +0.000 HD +ATOM 1684 H ASN A 25 1.091 13.256 2.730 0.00 0.00 +0.000 HD +ATOM 1685 H ASN A 25 0.529 11.786 3.388 0.00 0.00 +0.000 HD +ATOM 1686 H LYS A 26 3.137 16.539 4.282 0.00 0.00 +0.000 HD +ATOM 1687 H LYS A 26 6.245 21.399 7.495 0.00 0.00 +0.000 HD +ATOM 1688 H LYS A 26 7.596 21.099 6.568 0.00 0.00 +0.000 HD +ATOM 1689 H LYS A 26 6.831 19.846 7.355 0.00 0.00 +0.000 HD +ATOM 1690 H GLU A 27 0.844 15.500 5.331 0.00 0.00 +0.000 HD +ATOM 1691 H ILE A 28 0.961 13.217 7.004 0.00 0.00 +0.000 HD +ATOM 1692 H PHE A 29 0.891 14.300 9.773 0.00 0.00 +0.000 HD +ATOM 1693 H LEU A 30 -1.436 13.885 10.993 0.00 0.00 +0.000 HD +ATOM 1694 H ARG A 31 -2.566 11.516 11.322 0.00 0.00 +0.000 HD +ATOM 1695 H ARG A 31 0.977 7.965 10.650 0.00 0.00 +0.000 HD +ATOM 1696 H ARG A 31 -1.142 6.389 8.365 0.00 0.00 +0.000 HD +ATOM 1697 H ARG A 31 0.061 6.250 7.165 0.00 0.00 +0.000 HD +ATOM 1698 H ARG A 31 2.552 7.782 9.047 0.00 0.00 +0.000 HD +ATOM 1699 H ARG A 31 2.176 7.048 7.555 0.00 0.00 +0.000 HD +ATOM 1700 H GLU A 32 -0.659 10.940 13.273 0.00 0.00 +0.000 HD +ATOM 1701 H LEU A 33 -0.878 12.084 15.522 0.00 0.00 +0.000 HD +ATOM 1702 H ILE A 34 -3.681 11.601 16.233 0.00 0.00 +0.000 HD +ATOM 1703 H SER A 35 -3.235 8.681 16.511 0.00 0.00 +0.000 HD +ATOM 1704 H SER A 35 -0.729 6.453 17.726 0.00 0.00 +0.000 HD +ATOM 1705 H ASN A 36 -1.525 8.596 18.657 0.00 0.00 +0.000 HD +ATOM 1706 H ASN A 36 1.359 11.240 20.382 0.00 0.00 +0.000 HD +ATOM 1707 H ASN A 36 2.587 10.269 19.706 0.00 0.00 +0.000 HD +ATOM 1708 H SER A 37 -3.491 9.666 20.576 0.00 0.00 +0.000 HD +ATOM 1709 H SER A 37 -5.221 11.746 22.562 0.00 0.00 +0.000 HD +ATOM 1710 H SER A 38 -5.483 7.583 20.398 0.00 0.00 +0.000 HD +ATOM 1711 H SER A 38 -6.400 3.391 20.267 0.00 0.00 +0.000 HD +ATOM 1712 H ASP A 39 -3.788 5.383 21.372 0.00 0.00 +0.000 HD +ATOM 1713 H ALA A 40 -3.525 6.424 24.067 0.00 0.00 +0.000 HD +ATOM 1714 H LEU A 41 -6.200 6.060 24.848 0.00 0.00 +0.000 HD +ATOM 1715 H ASP A 42 -6.767 3.711 24.832 0.00 0.00 +0.000 HD +ATOM 1716 H LYS A 43 -5.218 3.099 27.044 0.00 0.00 +0.000 HD +ATOM 1717 H LYS A 43 1.586 2.830 30.455 0.00 0.00 +0.000 HD +ATOM 1718 H LYS A 43 1.463 2.784 32.115 0.00 0.00 +0.000 HD +ATOM 1719 H LYS A 43 1.012 4.155 31.285 0.00 0.00 +0.000 HD +ATOM 1720 H ILE A 44 -6.244 4.220 29.381 0.00 0.00 +0.000 HD +ATOM 1721 H ARG A 45 -8.736 2.949 29.286 0.00 0.00 +0.000 HD +ATOM 1722 H ARG A 45 -10.381 -0.805 26.683 0.00 0.00 +0.000 HD +ATOM 1723 H ARG A 45 -12.936 0.589 24.759 0.00 0.00 +0.000 HD +ATOM 1724 H ARG A 45 -12.218 0.178 23.268 0.00 0.00 +0.000 HD +ATOM 1725 H ARG A 45 -9.407 -1.361 24.703 0.00 0.00 +0.000 HD +ATOM 1726 H ARG A 45 -10.170 -0.953 23.234 0.00 0.00 +0.000 HD +ATOM 1727 H TYR A 46 -7.919 0.230 29.622 0.00 0.00 +0.000 HD +ATOM 1728 H TYR A 46 -4.307 -7.204 32.274 0.00 0.00 +0.000 HD +ATOM 1729 H GLU A 47 -6.603 0.289 32.194 0.00 0.00 +0.000 HD +ATOM 1730 H SER A 48 -9.107 0.657 33.568 0.00 0.00 +0.000 HD +ATOM 1731 H SER A 48 -10.942 0.989 32.794 0.00 0.00 +0.000 HD +ATOM 1732 H LEU A 49 -10.194 -1.651 34.031 0.00 0.00 +0.000 HD +ATOM 1733 H THR A 50 -9.168 -3.033 36.141 0.00 0.00 +0.000 HD +ATOM 1734 H THR A 50 -7.445 -3.533 36.412 0.00 0.00 +0.000 HD +ATOM 1735 H ASP A 51 -10.117 -1.448 37.729 0.00 0.00 +0.000 HD +ATOM 1736 H SER A 53 -11.987 2.159 40.827 0.00 0.00 +0.000 HD +ATOM 1737 H SER A 53 -10.211 3.225 42.069 0.00 0.00 +0.000 HD +ATOM 1738 H LYS A 54 -10.586 3.582 39.197 0.00 0.00 +0.000 HD +ATOM 1739 H LYS A 54 -5.094 1.082 38.081 0.00 0.00 +0.000 HD +ATOM 1740 H LYS A 54 -3.874 2.002 38.743 0.00 0.00 +0.000 HD +ATOM 1741 H LYS A 54 -4.452 2.357 37.222 0.00 0.00 +0.000 HD +ATOM 1742 H LEU A 55 -12.360 4.986 37.491 0.00 0.00 +0.000 HD +ATOM 1743 H ASP A 56 -12.854 7.222 38.635 0.00 0.00 +0.000 HD +ATOM 1744 H SER A 57 -12.057 9.541 37.516 0.00 0.00 +0.000 HD +ATOM 1745 H SER A 57 -10.337 9.712 37.096 0.00 0.00 +0.000 HD +ATOM 1746 H GLY A 58 -13.775 10.047 35.785 0.00 0.00 +0.000 HD +ATOM 1747 H LYS A 59 -16.728 9.793 33.415 0.00 0.00 +0.000 HD +ATOM 1748 H LYS A 59 -17.363 3.149 35.858 0.00 0.00 +0.000 HD +ATOM 1749 H LYS A 59 -16.996 3.849 37.324 0.00 0.00 +0.000 HD +ATOM 1750 H LYS A 59 -16.095 4.222 35.973 0.00 0.00 +0.000 HD +ATOM 1751 H GLU A 60 -16.341 9.979 30.840 0.00 0.00 +0.000 HD +ATOM 1752 H LEU A 61 -15.677 7.661 26.960 0.00 0.00 +0.000 HD +ATOM 1753 H HIS A 62 -12.500 9.899 25.397 0.00 0.00 +0.000 HD +ATOM 1754 H HIS A 62 -15.930 11.427 25.799 0.00 0.00 +0.000 HD +ATOM 1755 H HIS A 62 -14.110 14.968 25.384 0.00 0.00 +0.000 HD +ATOM 1756 H ILE A 63 -12.952 11.119 21.259 0.00 0.00 +0.000 HD +ATOM 1757 H ASN A 64 -10.772 14.757 21.381 0.00 0.00 +0.000 HD +ATOM 1758 H ASN A 64 -14.326 15.296 20.313 0.00 0.00 +0.000 HD +ATOM 1759 H ASN A 64 -15.341 15.221 21.681 0.00 0.00 +0.000 HD +ATOM 1760 H LEU A 65 -12.046 16.654 17.653 0.00 0.00 +0.000 HD +ATOM 1761 H ILE A 66 -9.172 19.881 17.874 0.00 0.00 +0.000 HD +ATOM 1762 H ASN A 68 -7.957 25.976 15.316 0.00 0.00 +0.000 HD +ATOM 1763 H ASN A 68 -10.517 28.646 19.165 0.00 0.00 +0.000 HD +ATOM 1764 H ASN A 68 -10.615 30.335 18.945 0.00 0.00 +0.000 HD +ATOM 1765 H LYS A 69 -9.946 29.064 13.870 0.00 0.00 +0.000 HD +ATOM 1766 H LYS A 69 -10.723 29.211 7.242 0.00 0.00 +0.000 HD +ATOM 1767 H LYS A 69 -10.160 27.667 6.970 0.00 0.00 +0.000 HD +ATOM 1768 H LYS A 69 -9.167 28.803 7.675 0.00 0.00 +0.000 HD +ATOM 1769 H GLN A 70 -9.209 31.284 14.904 0.00 0.00 +0.000 HD +ATOM 1770 H GLN A 70 -8.964 37.253 17.715 0.00 0.00 +0.000 HD +ATOM 1771 H GLN A 70 -10.585 37.375 18.228 0.00 0.00 +0.000 HD +ATOM 1772 H ASP A 71 -7.244 31.053 16.803 0.00 0.00 +0.000 HD +ATOM 1773 H ARG A 72 -5.672 30.548 15.124 0.00 0.00 +0.000 HD +ATOM 1774 H ARG A 72 -1.484 31.595 11.238 0.00 0.00 +0.000 HD +ATOM 1775 H ARG A 72 1.401 30.221 12.746 0.00 0.00 +0.000 HD +ATOM 1776 H ARG A 72 2.373 31.576 12.389 0.00 0.00 +0.000 HD +ATOM 1777 H ARG A 72 -0.144 33.371 10.791 0.00 0.00 +0.000 HD +ATOM 1778 H ARG A 72 1.491 33.367 11.277 0.00 0.00 +0.000 HD +ATOM 1779 H THR A 73 -5.467 27.711 15.825 0.00 0.00 +0.000 HD +ATOM 1780 H THR A 73 -5.857 27.681 18.039 0.00 0.00 +0.000 HD +ATOM 1781 H LEU A 74 -3.530 23.807 16.185 0.00 0.00 +0.000 HD +ATOM 1782 H THR A 75 -6.982 21.691 17.725 0.00 0.00 +0.000 HD +ATOM 1783 H THR A 75 -5.009 22.864 20.817 0.00 0.00 +0.000 HD +ATOM 1784 H ILE A 76 -4.921 18.804 20.152 0.00 0.00 +0.000 HD +ATOM 1785 H VAL A 77 -8.357 16.684 20.919 0.00 0.00 +0.000 HD +ATOM 1786 H ASP A 78 -7.476 14.792 24.894 0.00 0.00 +0.000 HD +ATOM 1787 H THR A 79 -10.198 11.396 25.953 0.00 0.00 +0.000 HD +ATOM 1788 H THR A 79 -11.824 10.974 26.588 0.00 0.00 +0.000 HD +ATOM 1789 H GLY A 80 -7.652 10.806 27.330 0.00 0.00 +0.000 HD +ATOM 1790 H ILE A 81 -5.241 7.515 28.949 0.00 0.00 +0.000 HD +ATOM 1791 H GLY A 82 -3.789 9.925 29.583 0.00 0.00 +0.000 HD +ATOM 1792 H MET A 83 -0.991 12.823 31.486 0.00 0.00 +0.000 HD +ATOM 1793 H THR A 84 2.316 10.926 33.687 0.00 0.00 +0.000 HD +ATOM 1794 H THR A 84 3.704 10.175 34.631 0.00 0.00 +0.000 HD +ATOM 1795 H LYS A 85 3.648 14.124 36.713 0.00 0.00 +0.000 HD +ATOM 1796 H LYS A 85 7.859 19.287 39.944 0.00 0.00 +0.000 HD +ATOM 1797 H LYS A 85 8.906 20.091 38.927 0.00 0.00 +0.000 HD +ATOM 1798 H LYS A 85 9.172 18.490 39.300 0.00 0.00 +0.000 HD +ATOM 1799 H ALA A 86 6.103 12.664 36.640 0.00 0.00 +0.000 HD +ATOM 1800 H ASP A 87 5.891 11.431 34.234 0.00 0.00 +0.000 HD +ATOM 1801 H LEU A 88 6.076 13.487 32.455 0.00 0.00 +0.000 HD +ATOM 1802 H ILE A 89 8.575 14.495 32.837 0.00 0.00 +0.000 HD +ATOM 1803 H ASN A 90 10.358 12.869 32.998 0.00 0.00 +0.000 HD +ATOM 1804 H ASN A 90 12.329 12.282 36.025 0.00 0.00 +0.000 HD +ATOM 1805 H ASN A 90 13.591 13.428 36.082 0.00 0.00 +0.000 HD +ATOM 1806 H ASN A 91 10.089 10.376 32.734 0.00 0.00 +0.000 HD +ATOM 1807 H ASN A 91 6.840 7.954 33.612 0.00 0.00 +0.000 HD +ATOM 1808 H ASN A 91 7.544 7.752 35.152 0.00 0.00 +0.000 HD +ATOM 1809 H LEU A 92 9.046 10.206 29.987 0.00 0.00 +0.000 HD +ATOM 1810 H GLY A 93 10.861 11.047 28.201 0.00 0.00 +0.000 HD +ATOM 1811 H THR A 94 12.750 9.155 28.714 0.00 0.00 +0.000 HD +ATOM 1812 H THR A 94 15.250 5.503 28.990 0.00 0.00 +0.000 HD +ATOM 1813 H ILE A 95 11.838 6.591 27.705 0.00 0.00 +0.000 HD +ATOM 1814 H ALA A 96 11.863 7.701 25.266 0.00 0.00 +0.000 HD +ATOM 1815 H LYS A 97 14.309 7.525 24.420 0.00 0.00 +0.000 HD +ATOM 1816 H LYS A 97 21.326 8.869 26.359 0.00 0.00 +0.000 HD +ATOM 1817 H LYS A 97 22.588 8.073 25.619 0.00 0.00 +0.000 HD +ATOM 1818 H LYS A 97 21.481 7.219 26.524 0.00 0.00 +0.000 HD +ATOM 1819 H SER A 98 15.299 5.012 23.271 0.00 0.00 +0.000 HD +ATOM 1820 H SER A 98 14.342 3.036 23.294 0.00 0.00 +0.000 HD +ATOM 1821 H GLY A 99 13.548 4.589 21.175 0.00 0.00 +0.000 HD +ATOM 1822 H THR A 100 14.225 6.672 19.692 0.00 0.00 +0.000 HD +ATOM 1823 H THR A 100 13.570 9.638 18.739 0.00 0.00 +0.000 HD +ATOM 1824 H LYS A 101 16.964 6.323 18.759 0.00 0.00 +0.000 HD +ATOM 1825 H LYS A 101 22.288 1.114 18.528 0.00 0.00 +0.000 HD +ATOM 1826 H LYS A 101 23.643 1.629 17.708 0.00 0.00 +0.000 HD +ATOM 1827 H LYS A 101 22.133 1.842 17.038 0.00 0.00 +0.000 HD +ATOM 1828 H ALA A 102 16.687 3.594 17.232 0.00 0.00 +0.000 HD +ATOM 1829 H PHE A 103 14.461 4.884 15.345 0.00 0.00 +0.000 HD +ATOM 1830 H MET A 104 16.211 6.806 14.129 0.00 0.00 +0.000 HD +ATOM 1831 H GLU A 105 18.164 5.257 12.997 0.00 0.00 +0.000 HD +ATOM 1832 H ALA A 106 16.433 3.870 11.160 0.00 0.00 +0.000 HD +ATOM 1833 H LEU A 107 15.843 5.795 9.310 0.00 0.00 +0.000 HD +ATOM 1834 H GLN A 108 18.274 6.253 7.866 0.00 0.00 +0.000 HD +ATOM 1835 H GLN A 108 21.745 9.348 6.811 0.00 0.00 +0.000 HD +ATOM 1836 H GLN A 108 23.111 9.301 7.832 0.00 0.00 +0.000 HD +ATOM 1837 H ALA A 109 18.436 4.587 4.066 0.00 0.00 +0.000 HD +ATOM 1838 H GLY A 110 17.145 4.754 4.162 0.00 0.00 +0.000 HD +ATOM 1839 H ALA A 111 14.646 4.204 5.255 0.00 0.00 +0.000 HD +ATOM 1840 H ASP A 112 10.201 5.562 5.353 0.00 0.00 +0.000 HD +ATOM 1841 H ILE A 113 10.071 10.051 5.740 0.00 0.00 +0.000 HD +ATOM 1842 H SER A 114 7.448 9.091 6.229 0.00 0.00 +0.000 HD +ATOM 1843 H SER A 114 6.192 7.323 5.243 0.00 0.00 +0.000 HD +ATOM 1844 H MET A 115 7.670 7.071 8.054 0.00 0.00 +0.000 HD +ATOM 1845 H ILE A 116 7.428 7.712 10.495 0.00 0.00 +0.000 HD +ATOM 1846 H GLY A 117 5.589 6.640 12.506 0.00 0.00 +0.000 HD +ATOM 1847 H GLN A 118 6.168 3.957 12.989 0.00 0.00 +0.000 HD +ATOM 1848 H GLN A 118 5.727 2.428 9.718 0.00 0.00 +0.000 HD +ATOM 1849 H GLN A 118 6.331 1.191 8.712 0.00 0.00 +0.000 HD +ATOM 1850 H PHE A 119 7.793 4.308 15.172 0.00 0.00 +0.000 HD +ATOM 1851 H GLY A 120 7.149 4.190 17.281 0.00 0.00 +0.000 HD +ATOM 1852 H VAL A 121 8.142 6.718 17.549 0.00 0.00 +0.000 HD +ATOM 1853 H GLY A 122 5.932 8.126 17.668 0.00 0.00 +0.000 HD +ATOM 1854 H PHE A 123 5.090 10.491 18.777 0.00 0.00 +0.000 HD +ATOM 1855 H TYR A 124 7.059 12.581 17.938 0.00 0.00 +0.000 HD +ATOM 1856 H TYR A 124 10.504 14.880 23.338 0.00 0.00 +0.000 HD +ATOM 1857 H SER A 125 6.113 13.169 15.458 0.00 0.00 +0.000 HD +ATOM 1858 H SER A 125 3.917 12.905 14.840 0.00 0.00 +0.000 HD +ATOM 1859 H ALA A 126 4.609 15.412 15.803 0.00 0.00 +0.000 HD +ATOM 1860 H TYR A 127 6.338 17.524 15.113 0.00 0.00 +0.000 HD +ATOM 1861 H TYR A 127 7.394 21.789 20.664 0.00 0.00 +0.000 HD +ATOM 1862 H LEU A 128 5.890 17.927 12.528 0.00 0.00 +0.000 HD +ATOM 1863 H VAL A 129 4.154 19.779 12.049 0.00 0.00 +0.000 HD +ATOM 1864 H ALA A 130 4.098 21.372 13.393 0.00 0.00 +0.000 HD +ATOM 1865 H GLU A 131 3.956 25.670 14.722 0.00 0.00 +0.000 HD +ATOM 1866 H LYS A 132 4.370 25.414 17.050 0.00 0.00 +0.000 HD +ATOM 1867 H LYS A 132 3.884 29.754 23.295 0.00 0.00 +0.000 HD +ATOM 1868 H LYS A 132 2.882 30.288 22.075 0.00 0.00 +0.000 HD +ATOM 1869 H LYS A 132 4.536 30.363 21.888 0.00 0.00 +0.000 HD +ATOM 1870 H VAL A 133 5.365 23.221 20.467 0.00 0.00 +0.000 HD +ATOM 1871 H THR A 134 1.354 22.744 21.993 0.00 0.00 +0.000 HD +ATOM 1872 H THR A 134 2.500 25.399 24.032 0.00 0.00 +0.000 HD +ATOM 1873 H VAL A 135 2.239 21.239 26.031 0.00 0.00 +0.000 HD +ATOM 1874 H ILE A 136 -1.748 19.883 26.625 0.00 0.00 +0.000 HD +ATOM 1875 H THR A 137 -1.485 18.784 31.029 0.00 0.00 +0.000 HD +ATOM 1876 H THR A 137 -1.618 14.292 31.319 0.00 0.00 +0.000 HD +ATOM 1877 H LYS A 138 -3.831 15.196 31.738 0.00 0.00 +0.000 HD +ATOM 1878 H LYS A 138 -5.783 14.009 37.936 0.00 0.00 +0.000 HD +ATOM 1879 H LYS A 138 -5.775 14.472 39.536 0.00 0.00 +0.000 HD +ATOM 1880 H LYS A 138 -4.354 14.450 38.667 0.00 0.00 +0.000 HD +ATOM 1881 H HIS A 139 -2.237 13.830 35.185 0.00 0.00 +0.000 HD +ATOM 1882 H HIS A 139 -2.117 9.496 37.333 0.00 0.00 +0.000 HD +ATOM 1883 H HIS A 139 -0.908 6.856 34.577 0.00 0.00 +0.000 HD +ATOM 1884 H ASN A 140 -4.687 10.158 36.130 0.00 0.00 +0.000 HD +ATOM 1885 H ASN A 140 -6.753 6.938 37.599 0.00 0.00 +0.000 HD +ATOM 1886 H ASN A 140 -8.260 7.493 37.024 0.00 0.00 +0.000 HD +ATOM 1887 H ASP A 141 -2.534 9.898 38.394 0.00 0.00 +0.000 HD +ATOM 1888 H ASP A 142 -2.300 12.454 39.312 0.00 0.00 +0.000 HD +ATOM 1889 H GLU A 143 0.201 16.067 39.656 0.00 0.00 +0.000 HD +ATOM 1890 H GLN A 144 -2.711 19.215 37.991 0.00 0.00 +0.000 HD +ATOM 1891 H GLN A 144 -4.751 22.284 33.022 0.00 0.00 +0.000 HD +ATOM 1892 H GLN A 144 -6.435 22.051 33.159 0.00 0.00 +0.000 HD +ATOM 1893 H TYR A 145 -0.833 18.799 33.876 0.00 0.00 +0.000 HD +ATOM 1894 H TYR A 145 3.643 17.693 39.731 0.00 0.00 +0.000 HD +ATOM 1895 H ALA A 146 1.925 22.118 32.925 0.00 0.00 +0.000 HD +ATOM 1896 H TRP A 147 2.622 20.606 29.168 0.00 0.00 +0.000 HD +ATOM 1897 H TRP A 147 8.847 17.787 26.989 0.00 0.00 +0.000 HD +ATOM 1898 H GLU A 148 6.437 22.523 27.674 0.00 0.00 +0.000 HD +ATOM 1899 H SER A 149 6.332 22.845 23.487 0.00 0.00 +0.000 HD +ATOM 1900 H SER A 149 10.215 22.455 21.642 0.00 0.00 +0.000 HD +ATOM 1901 H SER A 150 9.777 25.084 22.157 0.00 0.00 +0.000 HD +ATOM 1902 H SER A 150 7.564 27.189 19.975 0.00 0.00 +0.000 HD +ATOM 1903 H ALA A 151 10.224 22.894 20.367 0.00 0.00 +0.000 HD +ATOM 1904 H GLY A 152 14.372 23.441 18.365 0.00 0.00 +0.000 HD +ATOM 1905 H GLY A 153 15.228 22.422 20.751 0.00 0.00 +0.000 HD +ATOM 1906 H SER A 154 14.832 23.366 23.074 0.00 0.00 +0.000 HD +ATOM 1907 H SER A 154 14.635 25.439 24.291 0.00 0.00 +0.000 HD +ATOM 1908 H PHE A 155 13.344 22.252 27.106 0.00 0.00 +0.000 HD +ATOM 1909 H THR A 156 9.109 23.411 27.560 0.00 0.00 +0.000 HD +ATOM 1910 H THR A 156 7.886 25.093 27.910 0.00 0.00 +0.000 HD +ATOM 1911 H VAL A 157 8.978 23.191 32.032 0.00 0.00 +0.000 HD +ATOM 1912 H ARG A 158 4.797 23.158 32.965 0.00 0.00 +0.000 HD +ATOM 1913 H ARG A 158 2.511 27.185 30.894 0.00 0.00 +0.000 HD +ATOM 1914 H ARG A 158 0.796 26.962 33.945 0.00 0.00 +0.000 HD +ATOM 1915 H ARG A 158 -0.739 26.831 33.213 0.00 0.00 +0.000 HD +ATOM 1916 H ARG A 158 0.452 27.014 29.950 0.00 0.00 +0.000 HD +ATOM 1917 H ARG A 158 -0.935 26.861 30.930 0.00 0.00 +0.000 HD +ATOM 1918 H THR A 159 3.870 23.918 37.181 0.00 0.00 +0.000 HD +ATOM 1919 H THR A 159 2.624 24.813 38.682 0.00 0.00 +0.000 HD +ATOM 1920 H ASP A 160 -0.308 22.554 35.716 0.00 0.00 +0.000 HD +ATOM 1921 H THR A 161 -1.785 26.685 35.531 0.00 0.00 +0.000 HD +ATOM 1922 H THR A 161 -1.730 28.564 36.351 0.00 0.00 +0.000 HD +ATOM 1923 H GLY A 162 -3.757 26.559 34.175 0.00 0.00 +0.000 HD +ATOM 1924 H GLU A 163 -7.882 26.654 32.268 0.00 0.00 +0.000 HD +ATOM 1925 H MET A 165 -8.189 19.509 34.256 0.00 0.00 +0.000 HD +ATOM 1926 H GLY A 166 -9.535 17.833 34.960 0.00 0.00 +0.000 HD +ATOM 1927 H ARG A 167 -9.745 14.752 32.726 0.00 0.00 +0.000 HD +ATOM 1928 H ARG A 167 -8.791 9.304 31.511 0.00 0.00 +0.000 HD +ATOM 1929 H ARG A 167 -10.370 9.134 34.615 0.00 0.00 +0.000 HD +ATOM 1930 H ARG A 167 -11.929 8.979 33.943 0.00 0.00 +0.000 HD +ATOM 1931 H ARG A 167 -10.873 9.067 30.628 0.00 0.00 +0.000 HD +ATOM 1932 H ARG A 167 -12.223 8.940 31.663 0.00 0.00 +0.000 HD +ATOM 1933 H GLY A 168 -6.051 13.175 31.795 0.00 0.00 +0.000 HD +ATOM 1934 H THR A 169 -6.260 14.386 27.537 0.00 0.00 +0.000 HD +ATOM 1935 H THR A 169 -2.333 13.936 28.452 0.00 0.00 +0.000 HD +ATOM 1936 H LYS A 170 -3.875 17.693 26.966 0.00 0.00 +0.000 HD +ATOM 1937 H LYS A 170 -7.381 23.507 27.336 0.00 0.00 +0.000 HD +ATOM 1938 H LYS A 170 -6.989 24.062 25.815 0.00 0.00 +0.000 HD +ATOM 1939 H LYS A 170 -5.827 23.336 26.761 0.00 0.00 +0.000 HD +ATOM 1940 H VAL A 171 -3.926 17.875 22.668 0.00 0.00 +0.000 HD +ATOM 1941 H ILE A 172 -1.155 21.062 22.626 0.00 0.00 +0.000 HD +ATOM 1942 H LEU A 173 -2.332 21.992 18.629 0.00 0.00 +0.000 HD +ATOM 1943 H HIS A 174 1.144 24.435 18.218 0.00 0.00 +0.000 HD +ATOM 1944 H HIS A 174 0.614 26.387 22.496 0.00 0.00 +0.000 HD +ATOM 1945 H LEU A 175 -0.645 26.523 14.882 0.00 0.00 +0.000 HD +ATOM 1946 H LYS A 176 2.627 25.465 11.798 0.00 0.00 +0.000 HD +ATOM 1947 H LYS A 176 7.747 22.675 9.204 0.00 0.00 +0.000 HD +ATOM 1948 H LYS A 176 8.352 22.261 10.700 0.00 0.00 +0.000 HD +ATOM 1949 H LYS A 176 8.725 23.740 10.031 0.00 0.00 +0.000 HD +ATOM 1950 H GLU A 177 3.548 29.636 10.179 0.00 0.00 +0.000 HD +ATOM 1951 H ASP A 178 3.165 28.344 7.336 0.00 0.00 +0.000 HD +ATOM 1952 H GLN A 179 1.016 26.962 7.802 0.00 0.00 +0.000 HD +ATOM 1953 H GLN A 179 0.990 21.943 7.020 0.00 0.00 +0.000 HD +ATOM 1954 H GLN A 179 1.750 21.791 5.501 0.00 0.00 +0.000 HD +ATOM 1955 H THR A 180 -1.322 27.031 7.219 0.00 0.00 +0.000 HD +ATOM 1956 H THR A 180 -2.415 28.381 6.328 0.00 0.00 +0.000 HD +ATOM 1957 H GLU A 181 -2.912 24.932 6.079 0.00 0.00 +0.000 HD +ATOM 1958 H TYR A 182 -3.775 23.220 7.922 0.00 0.00 +0.000 HD +ATOM 1959 H TYR A 182 -0.957 17.864 5.172 0.00 0.00 +0.000 HD +ATOM 1960 H LEU A 183 -6.057 24.120 8.817 0.00 0.00 +0.000 HD +ATOM 1961 H GLU A 184 -7.987 23.313 7.935 0.00 0.00 +0.000 HD +ATOM 1962 H GLU A 185 -12.506 23.297 7.411 0.00 0.00 +0.000 HD +ATOM 1963 H ARG A 186 -13.098 21.316 5.556 0.00 0.00 +0.000 HD +ATOM 1964 H ARG A 186 -10.805 23.395 2.533 0.00 0.00 +0.000 HD +ATOM 1965 H ARG A 186 -13.423 23.237 0.227 0.00 0.00 +0.000 HD +ATOM 1966 H ARG A 186 -12.652 24.258 -0.901 0.00 0.00 +0.000 HD +ATOM 1967 H ARG A 186 -9.803 24.753 1.031 0.00 0.00 +0.000 HD +ATOM 1968 H ARG A 186 -10.581 25.125 -0.441 0.00 0.00 +0.000 HD +ATOM 1969 H ARG A 187 -10.612 20.369 5.318 0.00 0.00 +0.000 HD +ATOM 1970 H ARG A 187 -4.205 19.338 3.931 0.00 0.00 +0.000 HD +ATOM 1971 H ARG A 187 -5.959 16.385 3.302 0.00 0.00 +0.000 HD +ATOM 1972 H ARG A 187 -4.548 15.475 3.004 0.00 0.00 +0.000 HD +ATOM 1973 H ARG A 187 -2.344 18.089 3.570 0.00 0.00 +0.000 HD +ATOM 1974 H ARG A 187 -2.496 16.441 3.156 0.00 0.00 +0.000 HD +ATOM 1975 H ILE A 188 -9.815 19.152 7.574 0.00 0.00 +0.000 HD +ATOM 1976 H LYS A 189 -11.724 17.145 7.784 0.00 0.00 +0.000 HD +ATOM 1977 H LYS A 189 -16.337 18.349 7.860 0.00 0.00 +0.000 HD +ATOM 1978 H LYS A 189 -18.001 18.358 7.945 0.00 0.00 +0.000 HD +ATOM 1979 H LYS A 189 -17.243 18.247 6.466 0.00 0.00 +0.000 HD +ATOM 1980 H GLU A 190 -11.241 15.672 5.392 0.00 0.00 +0.000 HD +ATOM 1981 H ILE A 191 -8.431 14.678 6.207 0.00 0.00 +0.000 HD +ATOM 1982 H VAL A 192 -9.002 13.269 8.578 0.00 0.00 +0.000 HD +ATOM 1983 H LYS A 193 -10.641 11.355 7.384 0.00 0.00 +0.000 HD +ATOM 1984 H LYS A 193 -15.878 7.868 3.448 0.00 0.00 +0.000 HD +ATOM 1985 H LYS A 193 -15.648 7.712 1.806 0.00 0.00 +0.000 HD +ATOM 1986 H LYS A 193 -15.930 9.214 2.469 0.00 0.00 +0.000 HD +ATOM 1987 H LYS A 194 -8.918 10.053 5.910 0.00 0.00 +0.000 HD +ATOM 1988 H LYS A 194 -3.894 11.041 0.409 0.00 0.00 +0.000 HD +ATOM 1989 H LYS A 194 -2.568 10.038 0.500 0.00 0.00 +0.000 HD +ATOM 1990 H LYS A 194 -2.815 11.201 1.667 0.00 0.00 +0.000 HD +ATOM 1991 H HIS A 195 -7.153 8.799 7.544 0.00 0.00 +0.000 HD +ATOM 1992 H HIS A 195 -2.965 7.057 6.477 0.00 0.00 +0.000 HD +ATOM 1993 H HIS A 195 -2.523 10.729 4.931 0.00 0.00 +0.000 HD +ATOM 1994 H SER A 196 -7.880 7.911 9.185 0.00 0.00 +0.000 HD +ATOM 1995 H SER A 196 -5.766 8.130 12.561 0.00 0.00 +0.000 HD +ATOM 1996 H GLN A 197 -9.027 5.771 9.472 0.00 0.00 +0.000 HD +ATOM 1997 H GLN A 197 -10.470 3.796 5.574 0.00 0.00 +0.000 HD +ATOM 1998 H GLN A 197 -8.793 4.033 5.378 0.00 0.00 +0.000 HD +ATOM 1999 H PHE A 198 -9.628 3.861 11.356 0.00 0.00 +0.000 HD +ATOM 2000 H ILE A 199 -10.571 4.677 13.701 0.00 0.00 +0.000 HD +ATOM 2001 H GLY A 200 -10.338 2.944 18.011 0.00 0.00 +0.000 HD +ATOM 2002 H TYR A 201 -12.577 5.137 18.466 0.00 0.00 +0.000 HD +ATOM 2003 H TYR A 201 -10.299 2.216 25.085 0.00 0.00 +0.000 HD +ATOM 2004 H ILE A 203 -14.918 9.720 16.842 0.00 0.00 +0.000 HD +ATOM 2005 H THR A 204 -14.228 13.551 18.400 0.00 0.00 +0.000 HD +ATOM 2006 H THR A 204 -17.654 13.654 18.203 0.00 0.00 +0.000 HD +ATOM 2007 H LEU A 205 -15.592 15.464 14.704 0.00 0.00 +0.000 HD +ATOM 2008 H PHE A 206 -14.068 18.985 16.331 0.00 0.00 +0.000 HD +ATOM 2009 H VAL A 207 -17.110 22.272 15.158 0.00 0.00 +0.000 HD +ATOM 2010 H GLU A 208 -15.244 25.462 12.448 0.00 0.00 +0.000 HD +ATOM 2011 H LYS A 209 -18.481 28.742 14.178 0.00 0.00 +0.000 HD +ATOM 2012 H LYS A 209 -18.499 32.857 11.236 0.00 0.00 +0.000 HD +ATOM 2013 H LYS A 209 -18.123 32.614 9.631 0.00 0.00 +0.000 HD +ATOM 2014 H LYS A 209 -17.143 33.570 10.581 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 1 4.778 29.512 37.657 0.00 0.00 -0.410 OA +ATOM 2 H HOH 1 5.748 29.512 37.657 0.00 0.00 +0.000 HD +ATOM 3 H HOH 1 4.455 28.636 37.919 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 2 12.988 28.364 33.758 0.00 0.00 -0.410 OA +ATOM 2 H HOH 2 13.958 28.364 33.758 0.00 0.00 +0.000 HD +ATOM 3 H HOH 2 12.665 28.336 34.672 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 3 11.954 19.365 38.208 0.00 0.00 -0.410 OA +ATOM 2 H HOH 3 12.924 19.365 38.208 0.00 0.00 +0.000 HD +ATOM 3 H HOH 3 11.631 19.612 39.089 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 4 7.896 22.666 36.690 0.00 0.00 -0.410 OA +ATOM 2 H HOH 4 8.866 22.666 36.690 0.00 0.00 +0.000 HD +ATOM 3 H HOH 4 7.573 22.626 37.604 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 5 12.472 28.761 29.185 0.00 0.00 -0.410 OA +ATOM 2 H HOH 5 13.442 28.761 29.185 0.00 0.00 +0.000 HD +ATOM 3 H HOH 5 12.149 29.401 29.839 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 6 21.069 17.158 26.967 0.00 0.00 -0.410 OA +ATOM 2 H HOH 6 22.039 17.158 26.967 0.00 0.00 +0.000 HD +ATOM 3 H HOH 6 20.746 16.272 27.194 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 7 8.951 29.790 27.688 0.00 0.00 -0.410 OA +ATOM 2 H HOH 7 9.921 29.790 27.688 0.00 0.00 +0.000 HD +ATOM 3 H HOH 7 8.628 29.424 26.850 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 8 14.352 14.367 26.438 0.00 0.00 -0.410 OA +ATOM 2 H HOH 8 15.322 14.367 26.438 0.00 0.00 +0.000 HD +ATOM 3 H HOH 8 14.029 13.930 27.241 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 9 17.637 8.274 28.623 0.00 0.00 -0.410 OA +ATOM 2 H HOH 9 18.607 8.274 28.623 0.00 0.00 +0.000 HD +ATOM 3 H HOH 9 17.314 7.781 27.853 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 10 14.976 13.929 25.643 0.00 0.00 -0.410 OA +ATOM 2 H HOH 10 15.946 13.929 25.643 0.00 0.00 +0.000 HD +ATOM 3 H HOH 10 14.653 14.749 26.049 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 11 21.704 17.297 19.307 0.00 0.00 -0.410 OA +ATOM 2 H HOH 11 22.674 17.297 19.307 0.00 0.00 +0.000 HD +ATOM 3 H HOH 11 21.381 17.967 18.685 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 12 21.846 14.362 25.838 0.00 0.00 -0.410 OA +ATOM 2 H HOH 12 22.816 14.362 25.838 0.00 0.00 +0.000 HD +ATOM 3 H HOH 12 21.523 13.485 26.098 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 13 21.449 19.049 22.151 0.00 0.00 -0.410 OA +ATOM 2 H HOH 13 22.419 19.049 22.151 0.00 0.00 +0.000 HD +ATOM 3 H HOH 13 21.126 19.942 22.346 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 14 24.152 10.961 25.480 0.00 0.00 -0.410 OA +ATOM 2 H HOH 14 25.122 10.961 25.480 0.00 0.00 +0.000 HD +ATOM 3 H HOH 14 23.829 11.342 24.649 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 15 21.287 11.190 25.729 0.00 0.00 -0.410 OA +ATOM 2 H HOH 15 22.257 11.190 25.729 0.00 0.00 +0.000 HD +ATOM 3 H HOH 15 20.964 11.304 26.636 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 16 16.164 20.546 18.117 0.00 0.00 -0.410 OA +ATOM 2 H HOH 16 17.134 20.546 18.117 0.00 0.00 +0.000 HD +ATOM 3 H HOH 16 15.841 21.168 18.788 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 17 19.130 16.583 12.799 0.00 0.00 -0.410 OA +ATOM 2 H HOH 17 20.100 16.583 12.799 0.00 0.00 +0.000 HD +ATOM 3 H HOH 17 18.807 17.002 13.612 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 18 10.833 21.983 3.687 0.00 0.00 -0.410 OA +ATOM 2 H HOH 18 11.803 21.983 3.687 0.00 0.00 +0.000 HD +ATOM 3 H HOH 18 10.510 21.188 3.234 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 19 15.996 19.235 -0.248 0.00 0.00 -0.410 OA +ATOM 2 H HOH 19 16.966 19.235 -0.248 0.00 0.00 +0.000 HD +ATOM 3 H HOH 19 15.673 19.866 -0.910 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 20 7.102 21.165 2.242 0.00 0.00 -0.410 OA +ATOM 2 H HOH 20 8.072 21.165 2.242 0.00 0.00 +0.000 HD +ATOM 3 H HOH 20 6.779 21.578 3.058 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 21 -10.516 22.938 24.740 0.00 0.00 -0.410 OA +ATOM 2 H HOH 21 -9.546 22.938 24.740 0.00 0.00 +0.000 HD +ATOM 3 H HOH 21 -10.839 22.170 24.243 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 22 10.194 17.165 7.273 0.00 0.00 -0.410 OA +ATOM 2 H HOH 22 11.164 17.165 7.273 0.00 0.00 +0.000 HD +ATOM 3 H HOH 22 9.871 17.314 6.371 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 23 8.950 20.352 8.786 0.00 0.00 -0.410 OA +ATOM 2 H HOH 23 9.920 20.352 8.786 0.00 0.00 +0.000 HD +ATOM 3 H HOH 23 8.627 19.931 7.974 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 24 -1.109 4.738 13.481 0.00 0.00 -0.410 OA +ATOM 2 H HOH 24 -0.139 4.738 13.481 0.00 0.00 +0.000 HD +ATOM 3 H HOH 24 -1.432 3.982 13.996 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 25 10.220 23.215 8.502 0.00 0.00 -0.410 OA +ATOM 2 H HOH 25 11.190 23.215 8.502 0.00 0.00 +0.000 HD +ATOM 3 H HOH 25 9.897 22.536 7.889 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 26 18.647 18.276 10.596 0.00 0.00 -0.410 OA +ATOM 2 H HOH 26 19.617 18.276 10.596 0.00 0.00 +0.000 HD +ATOM 3 H HOH 26 18.324 19.019 10.063 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 27 -0.647 6.105 26.836 0.00 0.00 -0.410 OA +ATOM 2 H HOH 27 0.323 6.105 26.836 0.00 0.00 +0.000 HD +ATOM 3 H HOH 27 -0.970 7.019 26.820 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 28 -0.489 2.162 14.886 0.00 0.00 -0.410 OA +ATOM 2 H HOH 28 0.481 2.162 14.886 0.00 0.00 +0.000 HD +ATOM 3 H HOH 28 -0.812 2.760 14.194 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 29 -0.358 1.243 17.523 0.00 0.00 -0.410 OA +ATOM 2 H HOH 29 0.612 1.243 17.523 0.00 0.00 +0.000 HD +ATOM 3 H HOH 29 -0.681 0.516 18.078 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 30 -0.833 -0.613 28.526 0.00 0.00 -0.410 OA +ATOM 2 H HOH 30 0.137 -0.613 28.526 0.00 0.00 +0.000 HD +ATOM 3 H HOH 30 -1.156 -1.285 29.146 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 31 10.445 20.730 5.962 0.00 0.00 -0.410 OA +ATOM 2 H HOH 31 11.415 20.730 5.962 0.00 0.00 +0.000 HD +ATOM 3 H HOH 31 10.122 20.072 6.597 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 32 -5.870 -2.878 25.987 0.00 0.00 -0.410 OA +ATOM 2 H HOH 32 -4.900 -2.878 25.987 0.00 0.00 +0.000 HD +ATOM 3 H HOH 32 -6.193 -1.972 25.861 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 33 -5.285 -1.029 18.112 0.00 0.00 -0.410 OA +ATOM 2 H HOH 33 -4.315 -1.029 18.112 0.00 0.00 +0.000 HD +ATOM 3 H HOH 33 -5.608 -0.947 19.023 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 34 -7.052 -3.416 23.234 0.00 0.00 -0.410 OA +ATOM 2 H HOH 34 -6.082 -3.416 23.234 0.00 0.00 +0.000 HD +ATOM 3 H HOH 34 -7.375 -4.027 22.553 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 35 15.871 17.512 2.730 0.00 0.00 -0.410 OA +ATOM 2 H HOH 35 16.841 17.512 2.730 0.00 0.00 +0.000 HD +ATOM 3 H HOH 35 15.548 18.274 2.225 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 36 0.549 3.645 26.292 0.00 0.00 -0.410 OA +ATOM 2 H HOH 36 1.519 3.645 26.292 0.00 0.00 +0.000 HD +ATOM 3 H HOH 36 0.226 4.368 25.731 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 37 8.086 18.406 6.168 0.00 0.00 -0.410 OA +ATOM 2 H HOH 37 9.056 18.406 6.168 0.00 0.00 +0.000 HD +ATOM 3 H HOH 37 7.763 17.892 6.924 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 38 9.030 19.846 3.612 0.00 0.00 -0.410 OA +ATOM 2 H HOH 38 10.000 19.846 3.612 0.00 0.00 +0.000 HD +ATOM 3 H HOH 38 8.707 19.186 4.245 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 39 5.372 9.342 2.355 0.00 0.00 -0.410 OA +ATOM 2 H HOH 39 6.342 9.342 2.355 0.00 0.00 +0.000 HD +ATOM 3 H HOH 39 5.049 9.835 1.585 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 40 -15.745 1.778 27.329 0.00 0.00 -0.410 OA +ATOM 2 H HOH 40 -14.775 1.778 27.329 0.00 0.00 +0.000 HD +ATOM 3 H HOH 40 -16.068 1.161 26.654 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 41 -4.125 -2.574 35.456 0.00 0.00 -0.410 OA +ATOM 2 H HOH 41 -3.155 -2.574 35.456 0.00 0.00 +0.000 HD +ATOM 3 H HOH 41 -4.448 -2.045 34.710 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 42 0.387 16.601 3.168 0.00 0.00 -0.410 OA +ATOM 2 H HOH 42 1.357 16.601 3.168 0.00 0.00 +0.000 HD +ATOM 3 H HOH 42 0.064 15.696 3.038 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 43 5.973 20.507 -0.380 0.00 0.00 -0.410 OA +ATOM 2 H HOH 43 6.943 20.507 -0.380 0.00 0.00 +0.000 HD +ATOM 3 H HOH 43 5.650 19.672 -0.753 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 44 3.074 19.618 2.660 0.00 0.00 -0.410 OA +ATOM 2 H HOH 44 4.044 19.618 2.660 0.00 0.00 +0.000 HD +ATOM 3 H HOH 44 2.751 19.184 3.465 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 45 1.847 17.366 0.103 0.00 0.00 -0.410 OA +ATOM 2 H HOH 45 2.817 17.366 0.103 0.00 0.00 +0.000 HD +ATOM 3 H HOH 45 1.524 17.341 -0.811 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 46 -0.654 10.404 3.454 0.00 0.00 -0.410 OA +ATOM 2 H HOH 46 0.316 10.404 3.454 0.00 0.00 +0.000 HD +ATOM 3 H HOH 46 -0.977 10.997 4.150 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 47 1.109 8.142 4.238 0.00 0.00 -0.410 OA +ATOM 2 H HOH 47 2.079 8.142 4.238 0.00 0.00 +0.000 HD +ATOM 3 H HOH 47 0.786 8.270 3.332 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 48 8.191 22.748 6.787 0.00 0.00 -0.410 OA +ATOM 2 H HOH 48 9.161 22.748 6.787 0.00 0.00 +0.000 HD +ATOM 3 H HOH 48 7.868 22.855 7.695 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 49 -2.850 11.536 9.304 0.00 0.00 -0.410 OA +ATOM 2 H HOH 49 -1.880 11.536 9.304 0.00 0.00 +0.000 HD +ATOM 3 H HOH 49 -3.173 12.015 10.083 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 50 -2.544 14.965 0.229 0.00 0.00 -0.410 OA +ATOM 2 H HOH 50 -1.574 14.965 0.229 0.00 0.00 +0.000 HD +ATOM 3 H HOH 50 -2.867 15.820 -0.095 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 51 -17.988 11.450 21.853 0.00 0.00 -0.410 OA +ATOM 2 H HOH 51 -17.018 11.450 21.853 0.00 0.00 +0.000 HD +ATOM 3 H HOH 51 -18.311 11.984 21.111 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 52 -11.345 17.007 28.556 0.00 0.00 -0.410 OA +ATOM 2 H HOH 52 -10.375 17.007 28.556 0.00 0.00 +0.000 HD +ATOM 3 H HOH 52 -11.668 17.529 27.805 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 53 -13.576 15.242 30.504 0.00 0.00 -0.410 OA +ATOM 2 H HOH 53 -12.606 15.242 30.504 0.00 0.00 +0.000 HD +ATOM 3 H HOH 53 -13.899 16.145 30.648 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 54 -11.137 20.856 25.299 0.00 0.00 -0.410 OA +ATOM 2 H HOH 54 -10.167 20.856 25.299 0.00 0.00 +0.000 HD +ATOM 3 H HOH 54 -11.460 20.134 25.860 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 55 -4.219 26.459 27.410 0.00 0.00 -0.410 OA +ATOM 2 H HOH 55 -3.249 26.459 27.410 0.00 0.00 +0.000 HD +ATOM 3 H HOH 55 -4.542 25.560 27.580 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 56 -9.154 26.071 20.731 0.00 0.00 -0.410 OA +ATOM 2 H HOH 56 -8.184 26.071 20.731 0.00 0.00 +0.000 HD +ATOM 3 H HOH 56 -9.477 25.274 21.179 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 57 -6.642 30.380 8.521 0.00 0.00 -0.410 OA +ATOM 2 H HOH 57 -5.672 30.380 8.521 0.00 0.00 +0.000 HD +ATOM 3 H HOH 57 -6.965 30.008 7.686 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 58 -15.066 7.151 7.617 0.00 0.00 -0.410 OA +ATOM 2 H HOH 58 -14.096 7.151 7.617 0.00 0.00 +0.000 HD +ATOM 3 H HOH 58 -15.389 7.924 7.129 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 59 1.315 5.529 14.331 0.00 0.00 -0.410 OA +ATOM 2 H HOH 59 2.285 5.529 14.331 0.00 0.00 +0.000 HD +ATOM 3 H HOH 59 0.992 4.615 14.323 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 60 2.342 7.700 17.038 0.00 0.00 -0.410 OA +ATOM 2 H HOH 60 3.312 7.700 17.038 0.00 0.00 +0.000 HD +ATOM 3 H HOH 60 2.019 7.193 17.799 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 61 -3.283 28.168 22.787 0.00 0.00 -0.410 OA +ATOM 2 H HOH 61 -2.313 28.168 22.787 0.00 0.00 +0.000 HD +ATOM 3 H HOH 61 -3.606 29.040 23.063 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 62 -9.135 24.293 23.245 0.00 0.00 -0.410 OA +ATOM 2 H HOH 62 -8.165 24.293 23.245 0.00 0.00 +0.000 HD +ATOM 3 H HOH 62 -9.458 24.733 22.443 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 63 -2.425 13.103 21.146 0.00 0.00 -0.410 OA +ATOM 2 H HOH 63 -1.455 13.103 21.146 0.00 0.00 +0.000 HD +ATOM 3 H HOH 63 -2.748 13.553 21.942 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 64 -9.411 19.344 28.268 0.00 0.00 -0.410 OA +ATOM 2 H HOH 64 -8.441 19.344 28.268 0.00 0.00 +0.000 HD +ATOM 3 H HOH 64 -9.734 18.964 29.100 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 65 0.577 5.674 18.958 0.00 0.00 -0.410 OA +ATOM 2 H HOH 65 1.547 5.674 18.958 0.00 0.00 +0.000 HD +ATOM 3 H HOH 65 0.254 4.761 19.018 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 66 -3.783 3.367 16.749 0.00 0.00 -0.410 OA +ATOM 2 H HOH 66 -2.813 3.367 16.749 0.00 0.00 +0.000 HD +ATOM 3 H HOH 66 -4.106 2.797 17.464 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 67 1.807 4.635 16.776 0.00 0.00 -0.410 OA +ATOM 2 H HOH 67 2.777 4.635 16.776 0.00 0.00 +0.000 HD +ATOM 3 H HOH 67 1.484 4.528 15.868 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 68 -0.188 7.263 24.146 0.00 0.00 -0.410 OA +ATOM 2 H HOH 68 0.782 7.263 24.146 0.00 0.00 +0.000 HD +ATOM 3 H HOH 68 -0.511 7.920 24.783 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 69 7.422 13.532 39.634 0.00 0.00 -0.410 OA +ATOM 2 H HOH 69 8.392 13.532 39.634 0.00 0.00 +0.000 HD +ATOM 3 H HOH 69 7.099 14.445 39.579 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 70 -5.058 2.351 20.664 0.00 0.00 -0.410 OA +ATOM 2 H HOH 70 -4.088 2.351 20.664 0.00 0.00 +0.000 HD +ATOM 3 H HOH 70 -5.381 1.631 21.228 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 71 1.191 5.297 22.486 0.00 0.00 -0.410 OA +ATOM 2 H HOH 71 2.161 5.297 22.486 0.00 0.00 +0.000 HD +ATOM 3 H HOH 71 0.868 4.503 22.033 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 72 -1.990 1.629 18.051 0.00 0.00 -0.410 OA +ATOM 2 H HOH 72 -1.020 1.629 18.051 0.00 0.00 +0.000 HD +ATOM 3 H HOH 72 -2.313 0.936 18.648 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 73 -2.646 0.813 25.907 0.00 0.00 -0.410 OA +ATOM 2 H HOH 73 -1.676 0.813 25.907 0.00 0.00 +0.000 HD +ATOM 3 H HOH 73 -2.969 -0.093 26.033 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 74 19.258 1.837 21.178 0.00 0.00 -0.410 OA +ATOM 2 H HOH 74 20.228 1.837 21.178 0.00 0.00 +0.000 HD +ATOM 3 H HOH 74 18.935 2.386 21.910 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 75 17.614 0.300 24.241 0.00 0.00 -0.410 OA +ATOM 2 H HOH 75 18.584 0.300 24.241 0.00 0.00 +0.000 HD +ATOM 3 H HOH 75 17.291 0.443 25.144 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 76 19.881 4.514 22.700 0.00 0.00 -0.410 OA +ATOM 2 H HOH 76 20.851 4.514 22.700 0.00 0.00 +0.000 HD +ATOM 3 H HOH 76 19.558 3.849 22.072 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 77 12.214 1.106 17.894 0.00 0.00 -0.410 OA +ATOM 2 H HOH 77 13.184 1.106 17.894 0.00 0.00 +0.000 HD +ATOM 3 H HOH 77 11.891 1.987 18.141 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 78 -6.607 -1.759 20.826 0.00 0.00 -0.410 OA +ATOM 2 H HOH 78 -5.637 -1.759 20.826 0.00 0.00 +0.000 HD +ATOM 3 H HOH 78 -6.930 -1.583 21.723 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 79 -8.326 -1.232 26.850 0.00 0.00 -0.410 OA +ATOM 2 H HOH 79 -7.356 -1.232 26.850 0.00 0.00 +0.000 HD +ATOM 3 H HOH 79 -8.649 -0.600 27.511 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 80 -9.483 0.862 20.918 0.00 0.00 -0.410 OA +ATOM 2 H HOH 80 -8.513 0.862 20.918 0.00 0.00 +0.000 HD +ATOM 3 H HOH 80 -9.806 1.776 20.900 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 81 -3.385 -0.294 22.806 0.00 0.00 -0.410 OA +ATOM 2 H HOH 81 -2.415 -0.294 22.806 0.00 0.00 +0.000 HD +ATOM 3 H HOH 81 -3.708 -0.802 23.567 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 82 1.806 1.703 33.590 0.00 0.00 -0.410 OA +ATOM 2 H HOH 82 2.776 1.703 33.590 0.00 0.00 +0.000 HD +ATOM 3 H HOH 82 1.483 1.133 32.875 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 83 0.738 5.410 32.144 0.00 0.00 -0.410 OA +ATOM 2 H HOH 83 1.708 5.410 32.144 0.00 0.00 +0.000 HD +ATOM 3 H HOH 83 0.415 5.925 32.900 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 84 2.742 0.915 29.766 0.00 0.00 -0.410 OA +ATOM 2 H HOH 84 3.712 0.915 29.766 0.00 0.00 +0.000 HD +ATOM 3 H HOH 84 2.419 1.234 28.909 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 85 1.911 3.853 28.932 0.00 0.00 -0.410 OA +ATOM 2 H HOH 85 2.881 3.853 28.932 0.00 0.00 +0.000 HD +ATOM 3 H HOH 85 1.588 2.984 29.216 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 86 -13.976 -1.719 25.627 0.00 0.00 -0.410 OA +ATOM 2 H HOH 86 -13.006 -1.719 25.627 0.00 0.00 +0.000 HD +ATOM 3 H HOH 86 -14.299 -2.320 26.316 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 87 -14.376 1.299 24.947 0.00 0.00 -0.410 OA +ATOM 2 H HOH 87 -13.406 1.299 24.947 0.00 0.00 +0.000 HD +ATOM 3 H HOH 87 -14.699 0.706 24.251 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 88 10.810 11.311 1.445 0.00 0.00 -0.410 OA +ATOM 2 H HOH 88 11.780 11.311 1.445 0.00 0.00 +0.000 HD +ATOM 3 H HOH 88 10.487 11.666 0.602 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 89 13.889 11.094 5.028 0.00 0.00 -0.410 OA +ATOM 2 H HOH 89 14.859 11.094 5.028 0.00 0.00 +0.000 HD +ATOM 3 H HOH 89 13.566 11.710 4.352 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 90 -6.646 -3.774 34.676 0.00 0.00 -0.410 OA +ATOM 2 H HOH 90 -5.676 -3.774 34.676 0.00 0.00 +0.000 HD +ATOM 3 H HOH 90 -6.969 -3.343 35.483 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 91 -1.672 0.417 32.828 0.00 0.00 -0.410 OA +ATOM 2 H HOH 91 -0.702 0.417 32.828 0.00 0.00 +0.000 HD +ATOM 3 H HOH 91 -1.995 1.027 33.510 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 92 -4.626 5.905 36.491 0.00 0.00 -0.410 OA +ATOM 2 H HOH 92 -3.656 5.905 36.491 0.00 0.00 +0.000 HD +ATOM 3 H HOH 92 -4.949 6.768 36.189 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 93 -5.874 -0.821 37.686 0.00 0.00 -0.410 OA +ATOM 2 H HOH 93 -4.904 -0.821 37.686 0.00 0.00 +0.000 HD +ATOM 3 H HOH 93 -6.197 -0.073 38.212 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 94 -1.168 0.260 37.144 0.00 0.00 -0.410 OA +ATOM 2 H HOH 94 -0.198 0.260 37.144 0.00 0.00 +0.000 HD +ATOM 3 H HOH 94 -1.491 0.984 37.702 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 95 -14.246 0.360 32.112 0.00 0.00 -0.410 OA +ATOM 2 H HOH 95 -13.276 0.360 32.112 0.00 0.00 +0.000 HD +ATOM 3 H HOH 95 -14.569 1.269 32.015 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 96 9.836 25.317 13.448 0.00 0.00 -0.410 OA +ATOM 2 H HOH 96 10.806 25.317 13.448 0.00 0.00 +0.000 HD +ATOM 3 H HOH 96 9.513 24.959 12.606 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 97 9.881 28.657 16.368 0.00 0.00 -0.410 OA +ATOM 2 H HOH 97 10.851 28.657 16.368 0.00 0.00 +0.000 HD +ATOM 3 H HOH 97 9.558 27.984 16.987 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 98 2.144 6.106 36.347 0.00 0.00 -0.410 OA +ATOM 2 H HOH 98 3.114 6.106 36.347 0.00 0.00 +0.000 HD +ATOM 3 H HOH 98 1.821 6.680 37.059 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 99 -11.579 11.978 40.658 0.00 0.00 -0.410 OA +ATOM 2 H HOH 99 -10.609 11.978 40.658 0.00 0.00 +0.000 HD +ATOM 3 H HOH 99 -11.902 11.414 41.378 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 100 15.504 28.725 20.531 0.00 0.00 -0.410 OA +ATOM 2 H HOH 100 16.474 28.725 20.531 0.00 0.00 +0.000 HD +ATOM 3 H HOH 100 15.181 29.373 19.886 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 101 21.741 25.776 19.244 0.00 0.00 -0.410 OA +ATOM 2 H HOH 101 22.711 25.776 19.244 0.00 0.00 +0.000 HD +ATOM 3 H HOH 101 21.418 26.543 18.746 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 102 -18.196 11.090 33.541 0.00 0.00 -0.410 OA +ATOM 2 H HOH 102 -17.226 11.090 33.541 0.00 0.00 +0.000 HD +ATOM 3 H HOH 102 -18.519 10.204 33.768 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 103 -16.337 4.476 30.526 0.00 0.00 -0.410 OA +ATOM 2 H HOH 103 -15.367 4.476 30.526 0.00 0.00 +0.000 HD +ATOM 3 H HOH 103 -16.660 4.741 31.401 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 104 -14.205 11.607 30.829 0.00 0.00 -0.410 OA +ATOM 2 H HOH 104 -13.235 11.607 30.829 0.00 0.00 +0.000 HD +ATOM 3 H HOH 104 -14.528 12.121 31.585 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 105 -17.815 13.868 28.191 0.00 0.00 -0.410 OA +ATOM 2 H HOH 105 -16.845 13.868 28.191 0.00 0.00 +0.000 HD +ATOM 3 H HOH 105 -18.138 14.093 27.305 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 106 -16.253 5.750 24.002 0.00 0.00 -0.410 OA +ATOM 2 H HOH 106 -15.283 5.750 24.002 0.00 0.00 +0.000 HD +ATOM 3 H HOH 106 -16.576 4.965 24.471 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 107 -17.103 6.525 26.454 0.00 0.00 -0.410 OA +ATOM 2 H HOH 107 -16.133 6.525 26.454 0.00 0.00 +0.000 HD +ATOM 3 H HOH 107 -17.426 7.430 26.320 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 108 -14.661 15.886 27.684 0.00 0.00 -0.410 OA +ATOM 2 H HOH 108 -13.691 15.886 27.684 0.00 0.00 +0.000 HD +ATOM 3 H HOH 108 -14.984 16.617 27.135 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 109 -18.020 11.371 25.118 0.00 0.00 -0.410 OA +ATOM 2 H HOH 109 -17.050 11.371 25.118 0.00 0.00 +0.000 HD +ATOM 3 H HOH 109 -18.343 12.086 24.548 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 110 -12.975 19.239 24.657 0.00 0.00 -0.410 OA +ATOM 2 H HOH 110 -12.005 19.239 24.657 0.00 0.00 +0.000 HD +ATOM 3 H HOH 110 -13.298 19.906 25.282 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 111 -17.423 15.611 22.543 0.00 0.00 -0.410 OA +ATOM 2 H HOH 111 -16.453 15.611 22.543 0.00 0.00 +0.000 HD +ATOM 3 H HOH 111 -17.746 14.697 22.532 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 112 -13.209 17.222 26.526 0.00 0.00 -0.410 OA +ATOM 2 H HOH 112 -12.239 17.222 26.526 0.00 0.00 +0.000 HD +ATOM 3 H HOH 112 -13.532 16.307 26.528 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 113 -16.662 16.840 24.883 0.00 0.00 -0.410 OA +ATOM 2 H HOH 113 -15.692 16.840 24.883 0.00 0.00 +0.000 HD +ATOM 3 H HOH 113 -16.985 17.315 25.664 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 114 -1.702 26.882 27.141 0.00 0.00 -0.410 OA +ATOM 2 H HOH 114 -0.732 26.882 27.141 0.00 0.00 +0.000 HD +ATOM 3 H HOH 114 -2.025 26.204 27.755 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 115 -12.782 26.619 17.849 0.00 0.00 -0.410 OA +ATOM 2 H HOH 115 -11.812 26.619 17.849 0.00 0.00 +0.000 HD +ATOM 3 H HOH 115 -13.105 27.126 17.088 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 116 -2.986 26.126 2.597 0.00 0.00 -0.410 OA +ATOM 2 H HOH 116 -2.016 26.126 2.597 0.00 0.00 +0.000 HD +ATOM 3 H HOH 116 -3.309 26.997 2.877 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 117 -13.132 30.209 20.658 0.00 0.00 -0.410 OA +ATOM 2 H HOH 117 -12.162 30.209 20.658 0.00 0.00 +0.000 HD +ATOM 3 H HOH 117 -13.455 29.311 20.831 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 118 -11.561 27.177 20.090 0.00 0.00 -0.410 OA +ATOM 2 H HOH 118 -10.591 27.177 20.090 0.00 0.00 +0.000 HD +ATOM 3 H HOH 118 -11.884 27.808 19.428 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 119 -7.465 28.197 7.037 0.00 0.00 -0.410 OA +ATOM 2 H HOH 119 -6.495 28.197 7.037 0.00 0.00 +0.000 HD +ATOM 3 H HOH 119 -7.788 28.921 6.479 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 120 -5.144 30.958 11.118 0.00 0.00 -0.410 OA +ATOM 2 H HOH 120 -4.174 30.958 11.118 0.00 0.00 +0.000 HD +ATOM 3 H HOH 120 -5.467 30.206 11.638 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 121 -16.644 15.393 10.629 0.00 0.00 -0.410 OA +ATOM 2 H HOH 121 -15.674 15.393 10.629 0.00 0.00 +0.000 HD +ATOM 3 H HOH 121 -16.967 16.274 10.874 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 122 -10.128 36.870 14.896 0.00 0.00 -0.410 OA +ATOM 2 H HOH 122 -9.158 36.870 14.896 0.00 0.00 +0.000 HD +ATOM 3 H HOH 122 -10.451 36.884 15.810 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 123 -4.638 35.030 12.944 0.00 0.00 -0.410 OA +ATOM 2 H HOH 123 -3.668 35.030 12.944 0.00 0.00 +0.000 HD +ATOM 3 H HOH 123 -4.961 35.690 13.577 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 124 -11.743 32.252 17.792 0.00 0.00 -0.410 OA +ATOM 2 H HOH 124 -10.773 32.252 17.792 0.00 0.00 +0.000 HD +ATOM 3 H HOH 124 -12.066 31.655 17.099 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 125 -15.069 21.264 1.726 0.00 0.00 -0.410 OA +ATOM 2 H HOH 125 -14.099 21.264 1.726 0.00 0.00 +0.000 HD +ATOM 3 H HOH 125 -15.392 22.005 2.262 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 126 -16.037 12.155 7.128 0.00 0.00 -0.410 OA +ATOM 2 H HOH 126 -15.067 12.155 7.128 0.00 0.00 +0.000 HD +ATOM 3 H HOH 126 -16.360 11.430 6.571 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 127 -13.234 8.665 9.500 0.00 0.00 -0.410 OA +ATOM 2 H HOH 127 -12.264 8.665 9.500 0.00 0.00 +0.000 HD +ATOM 3 H HOH 127 -13.557 8.592 8.588 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 128 -14.045 13.837 11.322 0.00 0.00 -0.410 OA +ATOM 2 H HOH 128 -13.075 13.837 11.322 0.00 0.00 +0.000 HD +ATOM 3 H HOH 128 -14.368 14.443 10.637 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 129 -12.122 12.653 1.500 0.00 0.00 -0.410 OA +ATOM 2 H HOH 129 -11.152 12.653 1.500 0.00 0.00 +0.000 HD +ATOM 3 H HOH 129 -12.445 11.899 0.982 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 130 -9.964 8.053 2.160 0.00 0.00 -0.410 OA +ATOM 2 H HOH 130 -8.994 8.053 2.160 0.00 0.00 +0.000 HD +ATOM 3 H HOH 130 -10.287 7.697 3.002 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 131 -14.082 9.226 12.040 0.00 0.00 -0.410 OA +ATOM 2 H HOH 131 -13.112 9.226 12.040 0.00 0.00 +0.000 HD +ATOM 3 H HOH 131 -14.405 8.313 11.987 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 132 -14.292 1.128 13.558 0.00 0.00 -0.410 OA +ATOM 2 H HOH 132 -13.322 1.128 13.558 0.00 0.00 +0.000 HD +ATOM 3 H HOH 132 -14.615 0.896 14.443 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 133 -7.397 24.931 18.895 0.00 0.00 -0.410 OA +ATOM 2 H HOH 133 -6.427 24.931 18.895 0.00 0.00 +0.000 HD +ATOM 3 H HOH 133 -7.720 24.037 18.701 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 134 -5.857 27.621 20.946 0.00 0.00 -0.410 OA +ATOM 2 H HOH 134 -4.887 27.621 20.946 0.00 0.00 +0.000 HD +ATOM 3 H HOH 134 -6.180 27.257 20.107 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 135 -16.555 4.661 14.232 0.00 0.00 -0.410 OA +ATOM 2 H HOH 135 -15.585 4.661 14.232 0.00 0.00 +0.000 HD +ATOM 3 H HOH 135 -16.878 5.329 13.607 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 136 -15.541 0.409 19.181 0.00 0.00 -0.410 OA +ATOM 2 H HOH 136 -14.571 0.409 19.181 0.00 0.00 +0.000 HD +ATOM 3 H HOH 136 -15.864 1.122 19.754 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 137 -16.901 1.137 22.056 0.00 0.00 -0.410 OA +ATOM 2 H HOH 137 -15.931 1.137 22.056 0.00 0.00 +0.000 HD +ATOM 3 H HOH 137 -17.224 0.833 22.919 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 138 -6.667 24.475 23.050 0.00 0.00 -0.410 OA +ATOM 2 H HOH 138 -5.697 24.475 23.050 0.00 0.00 +0.000 HD +ATOM 3 H HOH 138 -6.990 24.560 22.139 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 139 -4.269 14.474 22.999 0.00 0.00 -0.410 OA +ATOM 2 H HOH 139 -3.299 14.474 22.999 0.00 0.00 +0.000 HD +ATOM 3 H HOH 139 -4.592 14.006 23.785 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 140 -9.300 15.761 28.521 0.00 0.00 -0.410 OA +ATOM 2 H HOH 140 -8.330 15.761 28.521 0.00 0.00 +0.000 HD +ATOM 3 H HOH 140 -9.623 16.515 28.003 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 141 -4.730 8.541 34.911 0.00 0.00 -0.410 OA +ATOM 2 H HOH 141 -3.760 8.541 34.911 0.00 0.00 +0.000 HD +ATOM 3 H HOH 141 -5.053 9.417 34.648 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 142 5.400 8.298 36.250 0.00 0.00 -0.410 OA +ATOM 2 H HOH 142 6.370 8.298 36.250 0.00 0.00 +0.000 HD +ATOM 3 H HOH 142 5.077 7.622 36.866 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 143 10.093 17.424 39.666 0.00 0.00 -0.410 OA +ATOM 2 H HOH 143 11.063 17.424 39.666 0.00 0.00 +0.000 HD +ATOM 3 H HOH 143 9.770 16.774 39.023 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 144 5.993 20.588 39.799 0.00 0.00 -0.410 OA +ATOM 2 H HOH 144 6.963 20.588 39.799 0.00 0.00 +0.000 HD +ATOM 3 H HOH 144 5.670 21.314 39.243 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 145 5.537 12.293 38.542 0.00 0.00 -0.410 OA +ATOM 2 H HOH 145 6.507 12.293 38.542 0.00 0.00 +0.000 HD +ATOM 3 H HOH 145 5.214 12.887 39.238 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 146 1.334 8.021 30.981 0.00 0.00 -0.410 OA +ATOM 2 H HOH 146 2.304 8.021 30.981 0.00 0.00 +0.000 HD +ATOM 3 H HOH 146 1.011 8.439 30.168 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 147 10.142 16.334 27.558 0.00 0.00 -0.410 OA +ATOM 2 H HOH 147 11.112 16.334 27.558 0.00 0.00 +0.000 HD +ATOM 3 H HOH 147 9.819 16.991 26.921 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 148 11.433 11.365 37.640 0.00 0.00 -0.410 OA +ATOM 2 H HOH 148 12.403 11.365 37.640 0.00 0.00 +0.000 HD +ATOM 3 H HOH 148 11.110 12.252 37.862 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 149 10.378 8.367 37.404 0.00 0.00 -0.410 OA +ATOM 2 H HOH 149 11.348 8.367 37.404 0.00 0.00 +0.000 HD +ATOM 3 H HOH 149 10.055 8.157 38.294 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 150 10.525 12.569 29.180 0.00 0.00 -0.410 OA +ATOM 2 H HOH 150 11.495 12.569 29.180 0.00 0.00 +0.000 HD +ATOM 3 H HOH 150 10.202 13.474 29.310 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 151 14.583 8.316 30.611 0.00 0.00 -0.410 OA +ATOM 2 H HOH 151 15.553 8.316 30.611 0.00 0.00 +0.000 HD +ATOM 3 H HOH 151 14.260 7.623 30.014 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 152 18.028 5.276 29.037 0.00 0.00 -0.410 OA +ATOM 2 H HOH 152 18.998 5.276 29.037 0.00 0.00 +0.000 HD +ATOM 3 H HOH 152 17.705 6.167 29.241 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 153 16.995 4.262 31.616 0.00 0.00 -0.410 OA +ATOM 2 H HOH 153 17.965 4.262 31.616 0.00 0.00 +0.000 HD +ATOM 3 H HOH 153 16.672 3.652 32.297 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 154 10.997 3.614 29.142 0.00 0.00 -0.410 OA +ATOM 2 H HOH 154 11.967 3.614 29.142 0.00 0.00 +0.000 HD +ATOM 3 H HOH 154 10.674 4.213 29.833 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 155 10.849 3.841 21.568 0.00 0.00 -0.410 OA +ATOM 2 H HOH 155 11.819 3.841 21.568 0.00 0.00 +0.000 HD +ATOM 3 H HOH 155 10.526 3.236 22.254 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 156 19.007 8.048 19.975 0.00 0.00 -0.410 OA +ATOM 2 H HOH 156 19.977 8.048 19.975 0.00 0.00 +0.000 HD +ATOM 3 H HOH 156 18.684 8.432 20.805 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 157 15.427 3.581 25.132 0.00 0.00 -0.410 OA +ATOM 2 H HOH 157 16.397 3.581 25.132 0.00 0.00 +0.000 HD +ATOM 3 H HOH 157 15.104 2.774 25.562 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 158 17.434 1.467 19.076 0.00 0.00 -0.410 OA +ATOM 2 H HOH 158 18.404 1.467 19.076 0.00 0.00 +0.000 HD +ATOM 3 H HOH 158 17.111 0.879 19.777 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 159 13.342 1.183 20.160 0.00 0.00 -0.410 OA +ATOM 2 H HOH 159 14.312 1.183 20.160 0.00 0.00 +0.000 HD +ATOM 3 H HOH 159 13.019 1.957 19.673 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 160 18.157 3.726 24.770 0.00 0.00 -0.410 OA +ATOM 2 H HOH 160 19.127 3.726 24.770 0.00 0.00 +0.000 HD +ATOM 3 H HOH 160 17.834 3.880 23.868 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 161 21.124 7.748 15.936 0.00 0.00 -0.410 OA +ATOM 2 H HOH 161 22.094 7.748 15.936 0.00 0.00 +0.000 HD +ATOM 3 H HOH 161 20.801 7.009 15.397 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 162 16.191 0.663 12.401 0.00 0.00 -0.410 OA +ATOM 2 H HOH 162 17.161 0.663 12.401 0.00 0.00 +0.000 HD +ATOM 3 H HOH 162 15.868 0.604 13.314 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 163 19.138 0.630 16.937 0.00 0.00 -0.410 OA +ATOM 2 H HOH 163 20.108 0.630 16.937 0.00 0.00 +0.000 HD +ATOM 3 H HOH 163 18.815 -0.065 17.532 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 164 20.295 0.264 8.797 0.00 0.00 -0.410 OA +ATOM 2 H HOH 164 21.265 0.264 8.797 0.00 0.00 +0.000 HD +ATOM 3 H HOH 164 19.972 0.649 9.627 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 165 20.375 5.401 3.906 0.00 0.00 -0.410 OA +ATOM 2 H HOH 165 21.345 5.401 3.906 0.00 0.00 +0.000 HD +ATOM 3 H HOH 165 20.052 6.058 3.270 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 166 11.237 10.888 4.650 0.00 0.00 -0.410 OA +ATOM 2 H HOH 166 12.207 10.888 4.650 0.00 0.00 +0.000 HD +ATOM 3 H HOH 166 10.914 10.755 3.745 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 167 3.805 5.751 11.244 0.00 0.00 -0.410 OA +ATOM 2 H HOH 167 4.775 5.751 11.244 0.00 0.00 +0.000 HD +ATOM 3 H HOH 167 3.482 6.425 10.626 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 168 4.325 5.061 6.290 0.00 0.00 -0.410 OA +ATOM 2 H HOH 168 5.295 5.061 6.290 0.00 0.00 +0.000 HD +ATOM 3 H HOH 168 4.002 5.665 6.977 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 169 3.017 1.717 14.843 0.00 0.00 -0.410 OA +ATOM 2 H HOH 169 3.987 1.717 14.843 0.00 0.00 +0.000 HD +ATOM 3 H HOH 169 2.694 0.931 15.310 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 170 6.075 -0.401 6.827 0.00 0.00 -0.410 OA +ATOM 2 H HOH 170 7.045 -0.401 6.827 0.00 0.00 +0.000 HD +ATOM 3 H HOH 170 5.752 -0.726 5.972 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 171 7.472 -1.507 15.744 0.00 0.00 -0.410 OA +ATOM 2 H HOH 171 8.442 -1.507 15.744 0.00 0.00 +0.000 HD +ATOM 3 H HOH 171 7.149 -2.332 16.139 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 172 3.964 3.590 9.142 0.00 0.00 -0.410 OA +ATOM 2 H HOH 172 4.934 3.590 9.142 0.00 0.00 +0.000 HD +ATOM 3 H HOH 172 3.641 4.401 9.565 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 173 6.584 -2.092 13.412 0.00 0.00 -0.410 OA +ATOM 2 H HOH 173 7.554 -2.092 13.412 0.00 0.00 +0.000 HD +ATOM 3 H HOH 173 6.261 -1.480 14.092 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 174 5.034 9.041 20.463 0.00 0.00 -0.410 OA +ATOM 2 H HOH 174 6.004 9.041 20.463 0.00 0.00 +0.000 HD +ATOM 3 H HOH 174 4.711 9.897 20.141 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 175 8.816 1.334 19.474 0.00 0.00 -0.410 OA +ATOM 2 H HOH 175 9.786 1.334 19.474 0.00 0.00 +0.000 HD +ATOM 3 H HOH 175 8.493 2.129 19.926 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 176 4.574 6.927 18.116 0.00 0.00 -0.410 OA +ATOM 2 H HOH 176 5.544 6.927 18.116 0.00 0.00 +0.000 HD +ATOM 3 H HOH 176 4.251 6.327 17.426 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 177 10.409 12.601 24.727 0.00 0.00 -0.410 OA +ATOM 2 H HOH 177 11.379 12.601 24.727 0.00 0.00 +0.000 HD +ATOM 3 H HOH 177 10.086 11.993 24.044 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 178 8.523 23.324 13.494 0.00 0.00 -0.410 OA +ATOM 2 H HOH 178 9.493 23.324 13.494 0.00 0.00 +0.000 HD +ATOM 3 H HOH 178 8.200 22.664 12.861 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 179 5.532 30.088 10.921 0.00 0.00 -0.410 OA +ATOM 2 H HOH 179 6.502 30.088 10.921 0.00 0.00 +0.000 HD +ATOM 3 H HOH 179 5.209 29.219 10.637 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 180 1.101 29.529 15.784 0.00 0.00 -0.410 OA +ATOM 2 H HOH 180 2.071 29.529 15.784 0.00 0.00 +0.000 HD +ATOM 3 H HOH 180 0.778 30.442 15.735 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 181 9.788 26.215 16.000 0.00 0.00 -0.410 OA +ATOM 2 H HOH 181 10.758 26.215 16.000 0.00 0.00 +0.000 HD +ATOM 3 H HOH 181 9.465 27.096 16.246 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 182 -6.972 12.937 37.116 0.00 0.00 -0.410 OA +ATOM 2 H HOH 182 -6.002 12.937 37.116 0.00 0.00 +0.000 HD +ATOM 3 H HOH 182 -7.295 12.064 36.844 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 183 -0.103 5.414 34.602 0.00 0.00 -0.410 OA +ATOM 2 H HOH 183 0.867 5.414 34.602 0.00 0.00 +0.000 HD +ATOM 3 H HOH 183 -0.426 6.105 34.002 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 184 -7.173 11.698 40.927 0.00 0.00 -0.410 OA +ATOM 2 H HOH 184 -6.203 11.698 40.927 0.00 0.00 +0.000 HD +ATOM 3 H HOH 184 -7.496 10.854 40.576 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 185 -4.984 6.057 39.810 0.00 0.00 -0.410 OA +ATOM 2 H HOH 185 -4.014 6.057 39.810 0.00 0.00 +0.000 HD +ATOM 3 H HOH 185 -5.307 5.194 39.508 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 186 -4.237 8.841 42.533 0.00 0.00 -0.410 OA +ATOM 2 H HOH 186 -3.267 8.841 42.533 0.00 0.00 +0.000 HD +ATOM 3 H HOH 186 -4.560 9.131 41.666 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 187 -1.407 4.495 38.452 0.00 0.00 -0.410 OA +ATOM 2 H HOH 187 -0.437 4.495 38.452 0.00 0.00 +0.000 HD +ATOM 3 H HOH 187 -1.730 5.058 37.732 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 188 -3.305 13.313 42.212 0.00 0.00 -0.410 OA +ATOM 2 H HOH 188 -2.335 13.313 42.212 0.00 0.00 +0.000 HD +ATOM 3 H HOH 188 -3.628 12.736 41.502 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 189 1.168 15.264 42.789 0.00 0.00 -0.410 OA +ATOM 2 H HOH 189 2.138 15.264 42.789 0.00 0.00 +0.000 HD +ATOM 3 H HOH 189 0.845 14.657 42.105 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 190 -0.847 14.662 35.616 0.00 0.00 -0.410 OA +ATOM 2 H HOH 190 0.123 14.662 35.616 0.00 0.00 +0.000 HD +ATOM 3 H HOH 190 -1.170 15.320 34.981 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 191 -4.319 19.801 39.300 0.00 0.00 -0.410 OA +ATOM 2 H HOH 191 -3.349 19.801 39.300 0.00 0.00 +0.000 HD +ATOM 3 H HOH 191 -4.642 18.962 39.663 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 192 -7.616 18.740 36.584 0.00 0.00 -0.410 OA +ATOM 2 H HOH 192 -6.646 18.740 36.584 0.00 0.00 +0.000 HD +ATOM 3 H HOH 192 -7.939 18.513 35.698 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 193 3.465 19.296 40.383 0.00 0.00 -0.410 OA +ATOM 2 H HOH 193 4.435 19.296 40.383 0.00 0.00 +0.000 HD +ATOM 3 H HOH 193 3.142 18.382 40.347 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 194 1.333 28.870 24.378 0.00 0.00 -0.410 OA +ATOM 2 H HOH 194 2.303 28.870 24.378 0.00 0.00 +0.000 HD +ATOM 3 H HOH 194 1.010 28.428 25.179 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 195 4.343 29.914 25.155 0.00 0.00 -0.410 OA +ATOM 2 H HOH 195 5.313 29.914 25.155 0.00 0.00 +0.000 HD +ATOM 3 H HOH 195 4.020 29.201 25.727 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 196 13.500 27.231 18.679 0.00 0.00 -0.410 OA +ATOM 2 H HOH 196 14.470 27.231 18.679 0.00 0.00 +0.000 HD +ATOM 3 H HOH 196 13.177 26.545 19.284 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 197 8.705 27.905 23.069 0.00 0.00 -0.410 OA +ATOM 2 H HOH 197 9.675 27.905 23.069 0.00 0.00 +0.000 HD +ATOM 3 H HOH 197 8.382 27.870 23.983 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 198 7.533 29.537 19.012 0.00 0.00 -0.410 OA +ATOM 2 H HOH 198 8.503 29.537 19.012 0.00 0.00 +0.000 HD +ATOM 3 H HOH 198 7.210 28.986 18.282 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 199 11.591 25.620 23.008 0.00 0.00 -0.410 OA +ATOM 2 H HOH 199 12.561 25.620 23.008 0.00 0.00 +0.000 HD +ATOM 3 H HOH 199 11.268 26.438 22.600 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 200 12.803 27.841 21.861 0.00 0.00 -0.410 OA +ATOM 2 H HOH 200 13.773 27.841 21.861 0.00 0.00 +0.000 HD +ATOM 3 H HOH 200 12.480 28.460 21.188 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 201 17.685 27.156 20.327 0.00 0.00 -0.410 OA +ATOM 2 H HOH 201 18.655 27.156 20.327 0.00 0.00 +0.000 HD +ATOM 3 H HOH 201 17.362 26.538 19.653 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 202 18.397 24.545 24.254 0.00 0.00 -0.410 OA +ATOM 2 H HOH 202 19.367 24.545 24.254 0.00 0.00 +0.000 HD +ATOM 3 H HOH 202 18.074 25.191 23.607 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 203 19.748 24.259 21.511 0.00 0.00 -0.410 OA +ATOM 2 H HOH 203 20.718 24.259 21.511 0.00 0.00 +0.000 HD +ATOM 3 H HOH 203 19.425 24.141 22.418 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 204 15.259 22.840 16.185 0.00 0.00 -0.410 OA +ATOM 2 H HOH 204 16.229 22.840 16.185 0.00 0.00 +0.000 HD +ATOM 3 H HOH 204 14.936 22.450 15.358 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 205 14.456 20.727 20.140 0.00 0.00 -0.410 OA +ATOM 2 H HOH 205 15.426 20.727 20.140 0.00 0.00 +0.000 HD +ATOM 3 H HOH 205 14.133 20.656 21.052 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 206 18.418 21.782 19.045 0.00 0.00 -0.410 OA +ATOM 2 H HOH 206 19.388 21.782 19.045 0.00 0.00 +0.000 HD +ATOM 3 H HOH 206 18.095 22.251 19.830 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 207 19.103 19.982 23.917 0.00 0.00 -0.410 OA +ATOM 2 H HOH 207 20.073 19.982 23.917 0.00 0.00 +0.000 HD +ATOM 3 H HOH 207 18.780 20.386 24.737 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 208 15.893 26.745 23.675 0.00 0.00 -0.410 OA +ATOM 2 H HOH 208 16.863 26.745 23.675 0.00 0.00 +0.000 HD +ATOM 3 H HOH 208 15.570 25.835 23.584 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 209 11.496 26.089 25.805 0.00 0.00 -0.410 OA +ATOM 2 H HOH 209 12.466 26.089 25.805 0.00 0.00 +0.000 HD +ATOM 3 H HOH 209 11.173 25.685 26.626 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 210 5.484 24.700 30.127 0.00 0.00 -0.410 OA +ATOM 2 H HOH 210 6.454 24.700 30.127 0.00 0.00 +0.000 HD +ATOM 3 H HOH 210 5.161 24.884 31.023 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 211 4.861 27.584 30.356 0.00 0.00 -0.410 OA +ATOM 2 H HOH 211 5.831 27.584 30.356 0.00 0.00 +0.000 HD +ATOM 3 H HOH 211 4.538 26.703 30.601 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 212 4.842 25.338 37.848 0.00 0.00 -0.410 OA +ATOM 2 H HOH 212 5.812 25.338 37.848 0.00 0.00 +0.000 HD +ATOM 3 H HOH 212 4.519 26.252 37.815 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 213 6.059 22.771 38.637 0.00 0.00 -0.410 OA +ATOM 2 H HOH 213 7.029 22.771 38.637 0.00 0.00 +0.000 HD +ATOM 3 H HOH 213 5.736 23.395 39.305 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 214 -5.850 23.339 36.686 0.00 0.00 -0.410 OA +ATOM 2 H HOH 214 -4.880 23.339 36.686 0.00 0.00 +0.000 HD +ATOM 3 H HOH 214 -6.173 23.806 35.900 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 215 -13.194 23.124 34.147 0.00 0.00 -0.410 OA +ATOM 2 H HOH 215 -12.224 23.124 34.147 0.00 0.00 +0.000 HD +ATOM 3 H HOH 215 -13.517 22.487 33.490 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 216 -11.994 27.472 34.604 0.00 0.00 -0.410 OA +ATOM 2 H HOH 216 -11.024 27.472 34.604 0.00 0.00 +0.000 HD +ATOM 3 H HOH 216 -12.317 26.885 35.305 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 217 -9.294 15.166 38.329 0.00 0.00 -0.410 OA +ATOM 2 H HOH 217 -8.324 15.166 38.329 0.00 0.00 +0.000 HD +ATOM 3 H HOH 217 -9.617 16.062 38.146 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 218 -11.922 13.104 31.578 0.00 0.00 -0.410 OA +ATOM 2 H HOH 218 -10.952 13.104 31.578 0.00 0.00 +0.000 HD +ATOM 3 H HOH 218 -12.245 14.017 31.627 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 219 -7.039 23.366 29.914 0.00 0.00 -0.410 OA +ATOM 2 H HOH 219 -6.069 23.366 29.914 0.00 0.00 +0.000 HD +ATOM 3 H HOH 219 -7.362 22.836 29.169 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 220 -0.966 27.632 24.198 0.00 0.00 -0.410 OA +ATOM 2 H HOH 220 0.004 27.632 24.198 0.00 0.00 +0.000 HD +ATOM 3 H HOH 220 -1.289 28.180 24.930 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 221 -1.157 24.886 4.273 0.00 0.00 -0.410 OA +ATOM 2 H HOH 221 -0.187 24.886 4.273 0.00 0.00 +0.000 HD +ATOM 3 H HOH 221 -1.480 24.520 3.435 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 222 6.393 25.353 6.878 0.00 0.00 -0.410 OA +ATOM 2 H HOH 222 7.363 25.353 6.878 0.00 0.00 +0.000 HD +ATOM 3 H HOH 222 6.070 26.247 7.073 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 223 6.179 28.541 7.462 0.00 0.00 -0.410 OA +ATOM 2 H HOH 223 7.149 28.541 7.462 0.00 0.00 +0.000 HD +ATOM 3 H HOH 223 5.856 29.454 7.507 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 224 1.144 20.465 4.752 0.00 0.00 -0.410 OA +ATOM 2 H HOH 224 2.114 20.465 4.752 0.00 0.00 +0.000 HD +ATOM 3 H HOH 224 0.821 20.865 3.930 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 225 4.367 21.926 3.168 0.00 0.00 -0.410 OA +ATOM 2 H HOH 225 5.337 21.926 3.168 0.00 0.00 +0.000 HD +ATOM 3 H HOH 225 4.044 22.806 3.419 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 226 -1.161 28.427 5.221 0.00 0.00 -0.410 OA +ATOM 2 H HOH 226 -0.191 28.427 5.221 0.00 0.00 +0.000 HD +ATOM 3 H HOH 226 -1.484 29.045 4.547 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 227 -2.726 20.501 0.424 0.00 0.00 -0.410 OA +ATOM 2 H HOH 227 -1.756 20.501 0.424 0.00 0.00 +0.000 HD +ATOM 3 H HOH 227 -3.049 19.915 -0.278 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 228 -3.365 23.860 0.752 0.00 0.00 -0.410 OA +ATOM 2 H HOH 228 -2.395 23.860 0.752 0.00 0.00 +0.000 HD +ATOM 3 H HOH 228 -3.688 24.496 1.409 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 229 -6.845 22.399 2.059 0.00 0.00 -0.410 OA +ATOM 2 H HOH 229 -5.875 22.399 2.059 0.00 0.00 +0.000 HD +ATOM 3 H HOH 229 -7.168 22.931 2.803 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 230 -6.113 24.922 1.965 0.00 0.00 -0.410 OA +ATOM 2 H HOH 230 -5.143 24.922 1.965 0.00 0.00 +0.000 HD +ATOM 3 H HOH 230 -6.436 25.534 2.644 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 231 -13.152 25.391 7.669 0.00 0.00 -0.410 OA +ATOM 2 H HOH 231 -12.182 25.391 7.669 0.00 0.00 +0.000 HD +ATOM 3 H HOH 231 -13.475 26.086 7.074 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 232 -20.021 20.375 9.667 0.00 0.00 -0.410 OA +ATOM 2 H HOH 232 -19.051 20.375 9.667 0.00 0.00 +0.000 HD +ATOM 3 H HOH 232 -20.344 21.207 9.288 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 233 -16.857 17.997 11.227 0.00 0.00 -0.410 OA +ATOM 2 H HOH 233 -15.887 17.997 11.227 0.00 0.00 +0.000 HD +ATOM 3 H HOH 233 -17.180 17.345 11.869 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 234 -19.579 19.193 11.567 0.00 0.00 -0.410 OA +ATOM 2 H HOH 234 -18.609 19.193 11.567 0.00 0.00 +0.000 HD +ATOM 3 H HOH 234 -19.902 20.040 11.911 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 235 -13.433 16.374 3.186 0.00 0.00 -0.410 OA +ATOM 2 H HOH 235 -12.463 16.374 3.186 0.00 0.00 +0.000 HD +ATOM 3 H HOH 235 -13.756 16.667 2.320 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 236 -13.753 23.192 5.045 0.00 0.00 -0.410 OA +ATOM 2 H HOH 236 -12.783 23.192 5.045 0.00 0.00 +0.000 HD +ATOM 3 H HOH 236 -14.076 22.946 5.926 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 237 -14.296 22.088 -0.407 0.00 0.00 -0.410 OA +ATOM 2 H HOH 237 -13.326 22.088 -0.407 0.00 0.00 +0.000 HD +ATOM 3 H HOH 237 -14.619 21.181 -0.294 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 238 -13.858 11.668 8.502 0.00 0.00 -0.410 OA +ATOM 2 H HOH 238 -12.888 11.668 8.502 0.00 0.00 +0.000 HD +ATOM 3 H HOH 238 -14.181 10.888 8.980 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 239 -10.487 10.971 2.541 0.00 0.00 -0.410 OA +ATOM 2 H HOH 239 -9.517 10.971 2.541 0.00 0.00 +0.000 HD +ATOM 3 H HOH 239 -10.810 11.692 1.979 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 240 -6.136 13.324 -0.689 0.00 0.00 -0.410 OA +ATOM 2 H HOH 240 -5.166 13.324 -0.689 0.00 0.00 +0.000 HD +ATOM 3 H HOH 240 -6.459 12.502 -0.288 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 241 -10.770 14.051 -0.516 0.00 0.00 -0.410 OA +ATOM 2 H HOH 241 -9.800 14.051 -0.516 0.00 0.00 +0.000 HD +ATOM 3 H HOH 241 -11.093 13.435 -1.192 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 242 -13.547 13.749 3.438 0.00 0.00 -0.410 OA +ATOM 2 H HOH 242 -12.577 13.749 3.438 0.00 0.00 +0.000 HD +ATOM 3 H HOH 242 -13.870 13.983 2.554 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 243 -6.164 10.274 -0.652 0.00 0.00 -0.410 OA +ATOM 2 H HOH 243 -5.194 10.274 -0.652 0.00 0.00 +0.000 HD +ATOM 3 H HOH 243 -6.487 9.694 0.055 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 244 -4.414 13.331 0.980 0.00 0.00 -0.410 OA +ATOM 2 H HOH 244 -3.444 13.331 0.980 0.00 0.00 +0.000 HD +ATOM 3 H HOH 244 -4.737 12.417 0.953 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 245 -4.495 4.748 12.906 0.00 0.00 -0.410 OA +ATOM 2 H HOH 245 -3.525 4.748 12.906 0.00 0.00 +0.000 HD +ATOM 3 H HOH 245 -4.818 5.288 13.644 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 246 -2.868 5.010 6.854 0.00 0.00 -0.410 OA +ATOM 2 H HOH 246 -1.898 5.010 6.854 0.00 0.00 +0.000 HD +ATOM 3 H HOH 246 -3.191 4.562 7.651 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 247 -4.848 7.465 13.817 0.00 0.00 -0.410 OA +ATOM 2 H HOH 247 -3.878 7.465 13.817 0.00 0.00 +0.000 HD +ATOM 3 H HOH 247 -5.171 7.474 12.903 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 248 -5.806 10.937 10.441 0.00 0.00 -0.410 OA +ATOM 2 H HOH 248 -4.836 10.937 10.441 0.00 0.00 +0.000 HD +ATOM 3 H HOH 248 -6.129 11.674 9.899 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 249 -12.434 7.222 13.248 0.00 0.00 -0.410 OA +ATOM 2 H HOH 249 -11.464 7.222 13.248 0.00 0.00 +0.000 HD +ATOM 3 H HOH 249 -12.757 6.692 12.503 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 250 -12.292 3.228 6.254 0.00 0.00 -0.410 OA +ATOM 2 H HOH 250 -11.322 3.228 6.254 0.00 0.00 +0.000 HD +ATOM 3 H HOH 250 -12.615 2.400 5.865 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 251 -12.933 0.653 15.493 0.00 0.00 -0.410 OA +ATOM 2 H HOH 251 -11.963 0.653 15.493 0.00 0.00 +0.000 HD +ATOM 3 H HOH 251 -13.256 1.567 15.514 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 252 -7.425 3.651 11.393 0.00 0.00 -0.410 OA +ATOM 2 H HOH 252 -6.455 3.651 11.393 0.00 0.00 +0.000 HD +ATOM 3 H HOH 252 -7.748 3.299 10.549 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 253 -15.667 2.353 16.537 0.00 0.00 -0.410 OA +ATOM 2 H HOH 253 -14.697 2.353 16.537 0.00 0.00 +0.000 HD +ATOM 3 H HOH 253 -15.990 2.762 15.719 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 254 -14.203 4.023 13.793 0.00 0.00 -0.410 OA +ATOM 2 H HOH 254 -13.233 4.023 13.793 0.00 0.00 +0.000 HD +ATOM 3 H HOH 254 -14.526 3.853 12.894 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 255 -8.910 2.256 18.800 0.00 0.00 -0.410 OA +ATOM 2 H HOH 255 -7.940 2.256 18.800 0.00 0.00 +0.000 HD +ATOM 3 H HOH 255 -9.233 2.896 18.147 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 256 -12.111 0.937 21.508 0.00 0.00 -0.410 OA +ATOM 2 H HOH 256 -11.141 0.937 21.508 0.00 0.00 +0.000 HD +ATOM 3 H HOH 256 -12.434 1.539 22.196 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 257 -15.196 3.337 22.794 0.00 0.00 -0.410 OA +ATOM 2 H HOH 257 -14.226 3.337 22.794 0.00 0.00 +0.000 HD +ATOM 3 H HOH 257 -15.519 2.617 23.358 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 258 -14.020 6.692 15.272 0.00 0.00 -0.410 OA +ATOM 2 H HOH 258 -13.050 6.692 15.272 0.00 0.00 +0.000 HD +ATOM 3 H HOH 258 -14.343 6.393 16.136 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 259 -15.820 8.635 15.258 0.00 0.00 -0.410 OA +ATOM 2 H HOH 259 -14.850 8.635 15.258 0.00 0.00 +0.000 HD +ATOM 3 H HOH 259 -16.143 9.022 14.429 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 260 -14.436 11.474 12.847 0.00 0.00 -0.410 OA +ATOM 2 H HOH 260 -13.466 11.474 12.847 0.00 0.00 +0.000 HD +ATOM 3 H HOH 260 -14.759 10.773 12.260 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 261 -17.055 12.102 13.987 0.00 0.00 -0.410 OA +ATOM 2 H HOH 261 -16.085 12.102 13.987 0.00 0.00 +0.000 HD +ATOM 3 H HOH 261 -17.378 11.379 13.427 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 262 -15.582 12.969 20.948 0.00 0.00 -0.410 OA +ATOM 2 H HOH 262 -14.612 12.969 20.948 0.00 0.00 +0.000 HD +ATOM 3 H HOH 262 -15.905 12.768 20.056 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 263 -19.588 14.668 20.348 0.00 0.00 -0.410 OA +ATOM 2 H HOH 263 -18.618 14.668 20.348 0.00 0.00 +0.000 HD +ATOM 3 H HOH 263 -19.911 14.653 19.434 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 264 -18.771 11.921 16.656 0.00 0.00 -0.410 OA +ATOM 2 H HOH 264 -17.801 11.921 16.656 0.00 0.00 +0.000 HD +ATOM 3 H HOH 264 -19.094 12.480 17.380 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 265 -18.998 19.038 14.123 0.00 0.00 -0.410 OA +ATOM 2 H HOH 265 -18.028 19.038 14.123 0.00 0.00 +0.000 HD +ATOM 3 H HOH 265 -19.321 19.325 14.991 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 266 -17.162 15.167 13.855 0.00 0.00 -0.410 OA +ATOM 2 H HOH 266 -16.192 15.167 13.855 0.00 0.00 +0.000 HD +ATOM 3 H HOH 266 -17.485 14.262 13.726 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 267 -18.412 16.582 12.221 0.00 0.00 -0.410 OA +ATOM 2 H HOH 267 -17.442 16.582 12.221 0.00 0.00 +0.000 HD +ATOM 3 H HOH 267 -18.735 16.265 13.079 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 268 -13.488 21.839 11.276 0.00 0.00 -0.410 OA +ATOM 2 H HOH 268 -12.518 21.839 11.276 0.00 0.00 +0.000 HD +ATOM 3 H HOH 268 -13.811 22.702 11.578 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 269 -15.430 25.662 17.661 0.00 0.00 -0.410 OA +ATOM 2 H HOH 269 -14.460 25.662 17.661 0.00 0.00 +0.000 HD +ATOM 3 H HOH 269 -15.753 26.343 17.051 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 270 -19.669 27.838 11.043 0.00 0.00 -0.410 OA +ATOM 2 H HOH 270 -18.699 27.838 11.043 0.00 0.00 +0.000 HD +ATOM 3 H HOH 270 -19.992 27.313 11.792 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 271 -13.970 28.921 16.850 0.00 0.00 -0.410 OA +ATOM 2 H HOH 271 -13.000 28.921 16.850 0.00 0.00 +0.000 HD +ATOM 3 H HOH 271 -14.293 29.221 15.986 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 272 -14.122 24.194 10.828 0.00 0.00 -0.410 OA +ATOM 2 H HOH 272 -13.152 24.194 10.828 0.00 0.00 +0.000 HD +ATOM 3 H HOH 272 -14.445 25.060 11.123 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 273 -15.641 29.536 19.646 0.00 0.00 -0.410 OA +ATOM 2 H HOH 273 -14.671 29.536 19.646 0.00 0.00 +0.000 HD +ATOM 3 H HOH 273 -15.964 30.228 20.244 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 274 -15.315 34.381 13.316 0.00 0.00 -0.410 OA +ATOM 2 H HOH 274 -14.345 34.381 13.316 0.00 0.00 +0.000 HD +ATOM 3 H HOH 274 -15.638 34.423 12.402 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 275 -4.070 10.974 27.786 0.00 0.00 -0.410 OA +ATOM 2 H HOH 275 -3.100 10.974 27.786 0.00 0.00 +0.000 HD +ATOM 3 H HOH 275 -4.393 10.086 27.568 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 276 0.252 12.610 21.263 0.00 0.00 -0.410 OA +ATOM 2 H HOH 276 1.222 12.610 21.263 0.00 0.00 +0.000 HD +ATOM 3 H HOH 276 -0.071 13.239 21.927 0.00 0.00 +0.000 HD +TER +REMARK Name = /tmp/tmp6tr223v8.pdb +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ATOM 1 O HOH 277 1.253 7.731 28.429 0.00 0.00 -0.410 OA +ATOM 2 H HOH 277 2.223 7.731 28.429 0.00 0.00 +0.000 HD +ATOM 3 H HOH 277 0.930 8.212 27.651 0.00 0.00 +0.000 HD +TER diff --git a/tests/test_docking.py b/tests/test_docking.py new file mode 100644 index 0000000..5fff0fb --- /dev/null +++ b/tests/test_docking.py @@ -0,0 +1,56 @@ +"""Tests for docking workflows""" + +from pathlib import Path +from typing import Any + +import pytest + +from maize.graphs.mai.dock import dock_single + + +@pytest.fixture +def smiles_1uyd() -> str: + return "Nc1nc(F)nc(c12)n(CCCC)c(n2)Cc3cc(OC)ccc3OC" + + +@pytest.fixture +def receptor_path(shared_datadir: Path) -> Path: + return shared_datadir / "1UYD_fixed.pdbqt" + + +@pytest.fixture +def search_center() -> tuple[float, float, float]: + return (3.3, 11.5, 24.8) + + +@pytest.fixture +def test_config() -> Path: + return Path("devtools/test-config.toml") + + +def test_dock_single( + mocker: Any, + smiles_1uyd: str, + receptor_path: Path, + search_center: tuple[float, float, float], + test_config: Path, +) -> None: + result_file = Path("out.sdf") + mocker.patch( + "sys.argv", + [ + "testing", + "--config", + test_config.as_posix(), + "--smiles", + smiles_1uyd, + "--receptor", + receptor_path.as_posix(), + "--search_center", + *(str(c) for c in search_center), + "--output", + result_file.as_posix(), + ], + ) + dock_single() + assert result_file.exists()