├── .gitignore ├── .travis.yml ├── LICENSE ├── README.md ├── appveyor.yml ├── compile.py ├── pyi_rth_obdata.py ├── pyinstaller_linux.sh ├── pyinstaller_macos.sh ├── rf-score-vs └── test └── xiap ├── actives_docked.sdf └── receptor_rdkit.pdb /.gitignore: -------------------------------------------------------------------------------- 1 | # Byte-compiled / optimized / DLL files 2 | __pycache__/ 3 | *.py[cod] 4 | *$py.class 5 | 6 | # C extensions 7 | *.so 8 | 9 | # Distribution / packaging 10 | .Python 11 | env/ 12 | build/ 13 | develop-eggs/ 14 | dist/ 15 | downloads/ 16 | eggs/ 17 | .eggs/ 18 | lib/ 19 | lib64/ 20 | parts/ 21 | sdist/ 22 | var/ 23 | *.egg-info/ 24 | .installed.cfg 25 | *.egg 26 | 27 | # PyInstaller 28 | # Usually these files are written by a python script from a template 29 | # before PyInstaller builds the exe, so as to inject date/other infos into it. 30 | *.manifest 31 | *.spec 32 | 33 | # Installer logs 34 | pip-log.txt 35 | pip-delete-this-directory.txt 36 | 37 | # Unit test / coverage reports 38 | htmlcov/ 39 | .tox/ 40 | .coverage 41 | .coverage.* 42 | .cache 43 | nosetests.xml 44 | coverage.xml 45 | *,cover 46 | .hypothesis/ 47 | 48 | # Translations 49 | *.mo 50 | *.pot 51 | 52 | # Django stuff: 53 | *.log 54 | local_settings.py 55 | 56 | # Flask stuff: 57 | instance/ 58 | .webassets-cache 59 | 60 | # Scrapy stuff: 61 | .scrapy 62 | 63 | # Sphinx documentation 64 | docs/_build/ 65 | 66 | # PyBuilder 67 | target/ 68 | 69 | # IPython Notebook 70 | .ipynb_checkpoints 71 | 72 | # pyenv 73 | .python-version 74 | 75 | # celery beat schedule file 76 | celerybeat-schedule 77 | 78 | # dotenv 79 | .env 80 | 81 | # virtualenv 82 | venv/ 83 | ENV/ 84 | 85 | # Spyder project settings 86 | .spyderproject 87 | 88 | # Rope project settings 89 | .ropeproject 90 | 91 | # RF-Score-VS pickles 92 | RFScoreVS_*.pickle 93 | -------------------------------------------------------------------------------- /.travis.yml: -------------------------------------------------------------------------------- 1 | language: c 2 | os: 3 | - osx 4 | - linux 5 | env: 6 | matrix: 7 | - CONDA_PY=2.7 8 | #- CONDA_PY=3.5 9 | global: 10 | - secure: "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" 11 | - secure: "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" 12 | addons: 13 | apt: 14 | packages: 15 | - upx-ucl 16 | 17 | before_install: 18 | - ulimit -n 2048 19 | - if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then CONDA_FLAVOUR='Linux'; else CONDA_FLAVOUR='MacOSX'; fi; 20 | - wget http://repo.continuum.io/miniconda/Miniconda-latest-${CONDA_FLAVOUR}-x86_64.sh -O miniconda.sh; 21 | - bash miniconda.sh -b -p $HOME/miniconda 22 | - export PATH="$HOME/miniconda/bin:$PATH" 23 | - conda config --set always_yes yes 24 | - conda update --yes conda 25 | - conda install --yes conda-build anaconda-client 26 | - conda create --yes --name oddt_env python=$CONDA_PY 27 | # - conda env update --name oddt_env --file environment.yml 28 | - source activate oddt_env 29 | - conda install -q numpy scipy scikit-learn joblib six 30 | # - conda remove -q mkl 31 | - conda install -q -c mwojcikowski openbabel 32 | - pip install --no-deps git+https://github.com/oddt/oddt.git 33 | 34 | - if [[ "$TRAVIS_OS_NAME" == "osx" ]]; then brew install upx; fi 35 | 36 | - pip install git+https://github.com/pyinstaller/pyinstaller.git@feb0d271263ca884b91033fd588b79fadf3a3a7f 37 | # Remove buggy numpy hook instead of @feb0d271263ca884b91033fd588b79fadf3a3a7f 38 | #- rm -f ${CONDA_PREFIX}/lib/python${CONDA_PY}/site-packages/PyInstaller/hooks/hook-numpy.core.py 39 | 40 | - pip install git+https://github.com/mwojcikowski/sklearn-compiledtrees.git@python3 41 | 42 | #- wget http://wojcikowski.pl/rfscorevs/RFScoreVS_v2_vina.pickle 43 | - if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then wget -O RFScoreVS_v2_vina.pickle http://wojcikowski.pl/rfscorevs/RFScoreVS_v2_vina_linux.pickle; else wget -O RFScoreVS_v2_vina.pickle http://wojcikowski.pl/rfscorevs/RFScoreVS_v2_vina_macos.pickle; fi; 44 | 45 | # Convert molecules to all supported formats 46 | - obabel test/xiap/actives_docked.sdf -O test/xiap/actives_docked.mol2 47 | - obabel test/xiap/actives_docked.sdf -O test/xiap/actives_docked.pdbqt 48 | - obabel test/xiap/actives_docked.sdf -O test/xiap/actives_docked.pdb 49 | 50 | install: 51 | - if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then ./pyinstaller_linux.sh; else ./pyinstaller_macos.sh; fi; 52 | - ls -lh dist/ 53 | - source deactivate 54 | 55 | script: 56 | - dist/rf-score-vs --help 57 | - time dist/rf-score-vs --receptor test/xiap/receptor_rdkit.pdb test/xiap/actives_docked.sdf -ocsv --field "name" --field "RFScoreVS_v2" 58 | - time dist/rf-score-vs --receptor test/xiap/receptor_rdkit.pdb test/xiap/actives_docked.mol2 -ocsv --field "name" --field "RFScoreVS_v2" 59 | - time dist/rf-score-vs --receptor test/xiap/receptor_rdkit.pdb test/xiap/actives_docked.pdbqt -ocsv --field "name" --field "RFScoreVS_v2" 60 | - time dist/rf-score-vs --receptor test/xiap/receptor_rdkit.pdb test/xiap/actives_docked.pdb -ocsv --field "name" --field "RFScoreVS_v2" 61 | - export RFVS_VER=`dist/rf-score-vs --version 2>&1 | cut -d' ' -f2` 62 | - echo $RFVS_VER 63 | 64 | after_success: 65 | - mkdir -p ./dist/test/ 66 | - cp -r test/xiap/* ./dist/test/ 67 | - cp README.md ./dist/ 68 | - cd dist 69 | - zip -r rf-score-vs_v${RFVS_VER}_${TRAVIS_OS_NAME}_${CONDA_PY}.zip ./* 70 | - curl --ftp-create-dirs -T rf-score-vs_v${RFVS_VER}_${TRAVIS_OS_NAME}_${CONDA_PY}.zip -u $FTP_USER:$FTP_PASSWORD ftp://wojcikowski.pl 71 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | BSD 3-Clause License 2 | 3 | Copyright (c) 2016, oddt 4 | All rights reserved. 5 | 6 | Redistribution and use in source and binary forms, with or without 7 | modification, are permitted provided that the following conditions are met: 8 | 9 | * Redistributions of source code must retain the above copyright notice, this 10 | list of conditions and the following disclaimer. 11 | 12 | * Redistributions in binary form must reproduce the above copyright notice, 13 | this list of conditions and the following disclaimer in the documentation 14 | and/or other materials provided with the distribution. 15 | 16 | * Neither the name of the copyright holder nor the names of its 17 | contributors may be used to endorse or promote products derived from 18 | this software without specific prior written permission. 19 | 20 | THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" 21 | AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE 22 | IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE 23 | DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE 24 | FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL 25 | DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR 26 | SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER 27 | CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, 28 | OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE 29 | OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. 30 | -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # RF-Score-VS 1.0 2 | 3 | RF-Score-VS is a novel Random Forest-based scoring function for Virtual Screening which predicts binding affinity. 4 | Its descriptors are based on RF-Score developed by Pedro Ballester et. al. 5 | Presented binary implements RF-Score-VS v2, meaning, it counts atoms of certain types within a 12A radius, divided into 2A bins. 6 | Further information about reported performance in various scenarios and validation across datasets, see the [publication](https://dx.doi.org/10.1038/srep46710). 7 | 8 | ## Supported platforms 9 | 10 | * [Linux 64-bit](http://wojcikowski.pl/travis/rf-score-vs_v1.0_linux_2.7.zip) 11 | * [Windows 64-bit](http://wojcikowski.pl/travis/rf-score-vs_v1.0_win_2.7.zip) 12 | * [MacOS 64-bit](http://wojcikowski.pl/travis/rf-score-vs_v1.0_osx_2.7.zip) 13 | 14 | ## Supported multi-molecular formats: 15 | 16 | * SDF/MDL (.sdf, .mol) 17 | * Mol2 (.mol2) 18 | * PDBQT (.pdbqt) 19 | * PDB (.pdb) 20 | 21 | ## Usage instructions 22 | 23 | #### Preparations 24 | Download package appropriate for your platform, which contains the binary and sample data to test the RF-Score-VS. 25 | To use the scoring function uncompress the archive and open a terminal in the same directory as the binary. 26 | 27 | #### Basic parameters 28 | 29 | * untagged parameters are treated as docked ligands; 30 | user can supply multiple molecular files **[required]** 31 | * `-i` input file format; if not present then based on extension _[optional]_ 32 | * `--receptor` a protein file; format based on extension **[required]** 33 | * `-O` output file; if `-o` is not present file format is based on extension _[optional]_ 34 | * `-o` output file format; if `-O` is not present then molecules are printed to standard output _[optional]_ 35 | 36 | 37 | #### Rescoring 38 | RF-Score-VS predicitons are in -pK units, which means the higher the score the better. 39 | To select best binder sort in descending order. 40 | 41 | To rescore docked conformations simply run (on Windows omit the leading `./`): 42 | 43 | `./rf-score-vs --receptor protein.pdb ligands.sdf -O ligands_rescored.sdf` 44 | 45 | Producing CSV files, the RF-Score-VS score is appended to "RFScoreVS_v2" column (additional `--field` parameter to limit output columns): 46 | 47 | `./rf-score-vs --receptor protein.pdb ligands.sdf -o csv --field "name" --field "RFScoreVS_v2"` 48 | 49 | Running test data included with bundle: 50 | 51 | `./rf-score-vs --receptor test/receptor_rdkit.pdb test/actives_docked.sdf -ocsv` 52 | 53 | To get the list of all available parameters: 54 | 55 | `./rf-score-vs --help` 56 | 57 | **NOTE:** There is an expected overhead at the beginning of execution of RF-Score-VS binary due to setting up of temporary Python environment. 58 | 59 | ## Binary implementation details and licensing 60 | 61 | * Single binary is obtained by freezing the Python script with [Pyinstaller](https://github.com/pyinstaller/pyinstaller) 62 | * [Open Drug Discovery Toolkit](https://github.com/oddt/oddt) with OpenBabel 63 | * Random forest trees are compiled using [sklearn-compiledtrees](https://github.com/ajtulloch/sklearn-compiledtrees) for extra performance 64 | 65 | ## Licensing 66 | * Python environment and all dependencies are prepared using [Miniconda](http://conda.pydata.org/miniconda.html) with Intel MKL optimizations (see the [Miniconda LICENSE](http://conda.pydata.org/docs/license.html)) 67 | * All components provided here are covered by on permissive [3-clause BSD License](./LICENSE). 68 | 69 | ## References: 70 | 71 | * Wójcikowski M, Ballester PJ, Siedlecki P. Performance of machine-learning scoring functions in structure-based virtual screening. Sci Rep. Nature Publishing Group; 2017;7: 46710. [doi:10.1038/srep46710](https://dx.doi.org/10.1038/srep46710) 72 | 73 | * Wójcikowski M, Zielenkiewicz P, Siedlecki P. Open Drug Discovery Toolkit (ODDT): a new open-source player in the drug discovery field. J Cheminform. 2015;7: 5317. [doi:10.1186/s13321-015-0078-2](https://dx.doi.org/10.1186/s13321-015-0078-2) 74 | 75 | * Ballester PJ, Mitchell JBO. A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking. Bioinformatics. 2010;26: 1169–1175. [doi:10.1093/bioinformatics/btq112](https://dx.doi.org/10.1093/bioinformatics/btq112) 76 | 77 | * Ballester PJ, Schreyer A, Blundell TL. Does a more precise chemical description of protein-ligand complexes lead to more accurate prediction of binding affinity? J Chem Inf Model. 2014;54: 944–955. [doi:10.1021/ci500091r](https://dx.doi.org/10.1021/ci500091r) 78 | 79 | * Li H, Leung K-S, Wong M-H, Ballester PJ. Improving AutoDock Vina Using Random Forest: The Growing Accuracy of Binding Affinity Prediction by the Effective Exploitation of Larger Data Sets. Mol Inform. WILEY-VCH Verlag; 2015;34: 115–126. [doi:10.1002/minf.201400132](https://dx.doi.org/10.1002/minf.201400132) 80 | -------------------------------------------------------------------------------- /appveyor.yml: -------------------------------------------------------------------------------- 1 | environment: 2 | # See README for information on the token 3 | ANACONDA_TOKEN: 4 | secure: AaDohlZ5kwkG4ymSAkUVvTIzL1SDr1WMl/0A/07mnOWqcxOTDMqaMTSeDSvlOEZV 5 | FTP_USER: 6 | secure: wuDqH0Ne8+H5LLA13XOnJc2JhOOAHuCJD0hq8n1Sm0c= 7 | FTP_PASSWORD: 8 | secure: Xonq2cmbnVHxH70z4WD+BDiq/WClXiOYbuKSzaaLzts= 9 | global: 10 | # SDK v7.0 MSVC Express 2008's SetEnv.cmd script will fail if the 11 | # /E:ON and /V:ON options are not enabled in the batch script intepreter 12 | # See: http://stackoverflow.com/a/13751649/163740 13 | CMD_IN_ENV: "cmd /E:ON /V:ON /C .\\ci\\appveyor\\run_with_env.cmd" 14 | 15 | matrix: 16 | # - PYTHON: "C:\\Python27_32" 17 | # PYTHON_VERSION: "2.7" 18 | # PYTHON_ARCH: "32" 19 | # CONDA_PY: "27" 20 | 21 | - PYTHON: "C:\\Python27_64" 22 | PYTHON_VERSION: "2.7" 23 | PYTHON_ARCH: "64" 24 | CONDA_PY: "27" 25 | 26 | #- PYTHON: "C:\\Python34_32" 27 | # PYTHON_VERSION: "3.4" 28 | # PYTHON_ARCH: "32" 29 | # CONDA_PY: "34" 30 | 31 | # - PYTHON: "C:\\Python34_64" 32 | # PYTHON_VERSION: "3.4" 33 | # PYTHON_ARCH: "64" 34 | # CONDA_PY: "34" 35 | 36 | #- PYTHON: "C:\\Python35_32" 37 | # PYTHON_VERSION: "3.5" 38 | # PYTHON_ARCH: "32" 39 | # CONDA_PY: "35" 40 | 41 | # - PYTHON: "C:\\Python35_64" 42 | # PYTHON_VERSION: "3.5" 43 | # PYTHON_ARCH: "64" 44 | # CONDA_PY: "35" 45 | 46 | install: 47 | # https://www.appveyor.com/docs/installed-software#python 48 | - if "%PYTHON_VERSION%" == "3.4" set "BASE_PYTHON_VERSION=3" 49 | - if "%PYTHON_VERSION%" == "3.5" set "BASE_PYTHON_VERSION=35" 50 | - if "%PYTHON_ARCH%" == "64" set "ARCH_LABEL=-x64" 51 | # These are already installed on appveyor. Update them. 52 | - set "CONDA_ROOT=C:\Miniconda%BASE_PYTHON_VERSION%%ARCH_LABEL%" 53 | - set "PATH=%CONDA_ROOT%;%CONDA_ROOT%\Scripts;%CONDA_ROOT%\Library\bin;%PATH%" 54 | - set "CXX=gcc -pthread" 55 | #- set "PATH=C:\MinGW\bin;%PATH%" 56 | - conda config --set always_yes yes 57 | - conda update -q conda 58 | - conda info 59 | - conda update -q --all 60 | - python -c "import sys; print(sys.version)" 61 | - python -c "import sys; print(sys.executable)" 62 | - python -c "import sys; print(sys.prefix)" 63 | - conda create --yes --name oddt_env python=%PYTHON_VERSION% 64 | - activate oddt_env 65 | - conda install -q six 66 | - conda install -q -c openbabel openbabel 67 | 68 | # temp 69 | - conda install -q numpy scipy scikit-learn joblib 70 | - pip install --no-deps git+https://github.com/oddt/oddt.git@experimental-windows 71 | # Use commit pre-MKL 72 | - pip install git+https://github.com/pyinstaller/pyinstaller.git@feb0d271263ca884b91033fd588b79fadf3a3a7f 73 | # Remove buggy numpy hook instead of @feb0d271263ca884b91033fd588b79fadf3a3a7f 74 | - python -c "import PyInstaller;print(PyInstaller.__file__)" 75 | #- del /F %CONDA_PREFIX%\Lib\site-packages\PyInstaller\hooks\hook-numpy.core.py 76 | 77 | # dlfcn 78 | - conda install -q -c conda-forge mingwpy git make 79 | - git clone https://github.com/dlfcn-win32/dlfcn-win32.git 80 | - cd dlfcn-win32 81 | - bash configure --prefix=%CONDA_PREFIX%/Library --enable-shared --enable-static 82 | - make 83 | - copy libdl.dll %CONDA_PREFIX%/libdl.dll 84 | - cd .. 85 | 86 | # compiledtrees 87 | - gcc -v 88 | # - pip install git+https://github.com/mwojcikowski/sklearn-compiledtrees.git@windows-compilation 89 | - git clone -b windows-compiling https://github.com/mwojcikowski/sklearn-compiledtrees.git 90 | - cd sklearn-compiledtrees 91 | - python setup.py build_ext --compiler=mingw32 --libraries=libdl -L ../dlfcn-win32 -I ../dlfcn-win32 92 | - python setup.py install 93 | - cd .. 94 | 95 | - curl -L -o upx.zip http://libgd.blob.core.windows.net/upx/upx391w.zip && 7z e upx.zip *.exe -r 96 | - curl -L -o RFScoreVS_v2_vina.pickle http://wojcikowski.pl/rfscorevs/RFScoreVS_v2_vina_win.pickle 97 | 98 | # Convert molecules to all supported formats 99 | - obabel test\xiap\actives_docked.sdf -O test\xiap\actives_docked.mol2 100 | - obabel test\xiap\actives_docked.sdf -O test\xiap\actives_docked.pdbqt 101 | - obabel test\xiap\actives_docked.sdf -O test\xiap\actives_docked.pdb 102 | 103 | 104 | build: false 105 | 106 | test_script: 107 | - 'pyinstaller --clean ^ 108 | --additional-hooks-dir . ^ 109 | --hidden-import="sklearn.tree._utils" ^ 110 | --hidden-import=sklearn.neighbors.typedefs ^ 111 | --hidden-import=six ^ 112 | --hidden-import=compiledtrees ^ 113 | --runtime-hook pyi_rth_obdata.py ^ 114 | --add-data "./RFScoreVS_v2_vina.pickle;." ^ 115 | --add-binary "%CONDA_PREFIX%\Library\bin\mkl_def.dll;." ^ 116 | --add-binary "%CONDA_PREFIX%\Library\bin\formats_*.obf;." ^ 117 | --add-binary "%CONDA_PREFIX%\Library\bin\plugin_*.obf;." ^ 118 | --add-binary "%CONDA_PREFIX%\Library\bin\libxml2.dll;." ^ 119 | --add-binary "%CONDA_PREFIX%\Library\bin\iconv.dll;." ^ 120 | --add-binary "%CONDA_PREFIX%\Library\bin\charset.dll;." ^ 121 | --add-data "%CONDA_PREFIX%\share\openbabel\*;data" ^ 122 | --exclude-module=rdkit ^ 123 | --exclude-module tcl ^ 124 | --exclude-module Tkinter ^ 125 | --noupx ^ 126 | --nowindow ^ 127 | -y -n rf-score-vs --onefile .\rf-score-vs' 128 | - deactivate 129 | - dist\rf-score-vs.exe --help 130 | - dist\rf-score-vs.exe --receptor test/xiap/receptor_rdkit.pdb test/xiap/actives_docked.sdf -ocsv --field "name" --field "RFScoreVS_v2" 131 | - dist\rf-score-vs.exe --receptor test/xiap/receptor_rdkit.pdb test/xiap/actives_docked.mol2 -ocsv --field "name" --field "RFScoreVS_v2" 132 | - dist\rf-score-vs.exe --receptor test/xiap/receptor_rdkit.pdb test/xiap/actives_docked.pdbqt -ocsv --field "name" --field "RFScoreVS_v2" 133 | - dist\rf-score-vs.exe --receptor test/xiap/receptor_rdkit.pdb test/xiap/actives_docked.pdb -ocsv --field "name" --field "RFScoreVS_v2" 134 | 135 | # Setup bundle 136 | - mkdir dist\test\ 137 | - xcopy test\xiap\* dist\test\ /y 138 | - copy README.md .\dist\ 139 | - 7z a rf-score-vs_v1.0_win_%PYTHON_VERSION%.zip .\dist\* 140 | - curl --ftp-create-dirs -T rf-score-vs_v1.0_win_%PYTHON_VERSION%.zip -u %FTP_USER%:%FTP_PASSWORD% ftp://wojcikowski.pl 141 | artifacts: 142 | # Archive the generated conda package in the ci.appveyor.com build report. 143 | - path: .\dist\rf-score-vs.exe 144 | -------------------------------------------------------------------------------- /compile.py: -------------------------------------------------------------------------------- 1 | from oddt.scoring.functions import rfscore 2 | from compiledtrees import CompiledRegressionPredictor 3 | 4 | import platform 5 | 6 | if platform.system() == 'Windows': 7 | import win32file 8 | win32file._setmaxstdio(2048) 9 | else: 10 | import resource 11 | if resource.getrlimit(resource.RLIMIT_NOFILE)[0] < 2048: 12 | resource.setrlimit(resource.RLIMIT_NOFILE, 13 | (2048, resource.getrlimit(resource.RLIMIT_NOFILE)[1])) 14 | 15 | r = rfscore.load('RFScoreVS_v2_vina_sklearn.pickle') 16 | r.model = CompiledRegressionPredictor(r.model, n_jobs=-1) 17 | r.score_title = 'RFScoreVS_v2' 18 | pkl_file = 'RFScoreVS_v2_vina.pickle' 19 | r.save(pkl_file) 20 | -------------------------------------------------------------------------------- /pyi_rth_obdata.py: -------------------------------------------------------------------------------- 1 | # Copyright 2011 Adrià Cereto Massagué 2 | # 3 | #This is free software; you can redistribute it and/or modify it 4 | # under the terms of the GNU Lesser General Public License as 5 | # published by the Free Software Foundation; either version 2.1 of 6 | # the License, or (at your option) any later version. 7 | # 8 | # This software is distributed in the hope that it will be useful, 9 | # but WITHOUT ANY WARRANTY; without even the implied warranty of 10 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 11 | # Lesser General Public License for more details. 12 | # 13 | # You should have received a copy of the GNU Lesser General Public 14 | # License along with this software; if not, write to the Free 15 | # Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 16 | # 02110-1301 USA, or see the FSF site: http://www.fsf.org. 17 | 18 | import sys 19 | 20 | d = sys._MEIPASS 21 | 22 | #Data files and plugins should be copied to sys._MEIPASS. OpenBabel plugins and data 23 | #files are located in diferent places, depending on the platform. 24 | #Copying all of them to the same directory is the easiest approach 25 | 26 | os.environ["BABEL_DATADIR"] = os.path.join(d, 'data') 27 | os.environ["BABEL_LIBDIR"] = d #Not nedded in Windows 28 | os.environ["PATH"] = d + ";" + os.environ["PATH"] #Needed for Windows 29 | -------------------------------------------------------------------------------- /pyinstaller_linux.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | export CONDA_ROOT="$HOME/miniconda/envs/oddt_env/" 3 | 4 | pyinstaller \ 5 | --clean \ 6 | --additional-hooks-dir=. \ 7 | --hidden-import=six \ 8 | --hidden-import=sklearn.tree._utils \ 9 | --hidden-import=sklearn.neighbors.typedefs \ 10 | --hidden-import=compiledtrees \ 11 | --exclude-module=tcl \ 12 | --exclude-module=Tkinter \ 13 | --exclude-module=rdkit \ 14 | --add-data "./RFScoreVS_v2_vina.pickle:." \ 15 | --add-data="${CONDA_ROOT}/share/openbabel/*/*:data/" \ 16 | --add-binary="${CONDA_ROOT}/lib/openbabel/*/mdlformat.so:." \ 17 | --add-binary="${CONDA_ROOT}/lib/openbabel/*/mol2format.so:." \ 18 | --add-binary="${CONDA_ROOT}/lib/openbabel/*/pdbformat.so:." \ 19 | --add-binary="${CONDA_ROOT}/lib/openbabel/*/pdbqtformat.so:." \ 20 | --runtime-hook=pyi_rth_obdata.py \ 21 | --nowindow \ 22 | --strip \ 23 | --add-binary "${CONDA_ROOT}/lib/libinchi.so.0:." \ 24 | --add-binary "${CONDA_ROOT}/lib/libmkl_avx.so:." \ 25 | --add-binary "${CONDA_ROOT}/lib/libmkl_avx2.so:." \ 26 | -n rf-score-vs --onefile ./rf-score-vs 27 | -------------------------------------------------------------------------------- /pyinstaller_macos.sh: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | export CONDA_ROOT="$HOME/miniconda/envs/oddt_env/" 3 | 4 | pyinstaller \ 5 | --clean \ 6 | --additional-hooks-dir=. \ 7 | --hidden-import=six \ 8 | --hidden-import=sklearn.tree._utils \ 9 | --hidden-import=sklearn.neighbors.typedefs \ 10 | --hidden-import=compiledtrees \ 11 | --exclude-module=tcl \ 12 | --exclude-module=Tkinter \ 13 | --exclude-module=rdkit \ 14 | --add-data "./RFScoreVS_v2_vina.pickle:." \ 15 | --add-data="${CONDA_ROOT}/share/openbabel/*/*:data/" \ 16 | --add-binary="${CONDA_ROOT}/lib/openbabel/*/mdlformat.so:." \ 17 | --add-binary="${CONDA_ROOT}/lib/openbabel/*/mol2format.so:." \ 18 | --add-binary="${CONDA_ROOT}/lib/openbabel/*/pdbformat.so:." \ 19 | --add-binary="${CONDA_ROOT}/lib/openbabel/*/pdbqtformat.so:." \ 20 | --runtime-hook=pyi_rth_obdata.py \ 21 | --nowindow \ 22 | --strip \ 23 | --add-binary "${CONDA_ROOT}/lib/libinchi.0.dylib:." \ 24 | --add-binary "${CONDA_ROOT}/lib/libmkl_mc3.dylib:." \ 25 | --add-binary "${CONDA_ROOT}/lib/libmkl_avx.dylib:." \ 26 | --add-binary "${CONDA_ROOT}/lib/libmkl_avx2.dylib:." \ 27 | --add-binary "/opt/X11/lib/libcairo.2.dylib:." \ 28 | --add-binary "/opt/X11/lib/libxcb-render.0.dylib:." \ 29 | --add-binary "/opt/X11/lib/libxcb-shm.0.dylib:." \ 30 | --add-binary "/opt/X11/lib/libfontconfig.1.dylib:." \ 31 | --add-binary "/opt/X11/lib/libXrender.1.dylib:." \ 32 | --add-binary "/opt/X11/lib/libpng16.16.dylib:." \ 33 | --add-binary "/opt/X11/lib/libX11-xcb.1.dylib:." \ 34 | --add-binary "/opt/X11/lib/libfreetype.6.dylib:." \ 35 | --add-binary "/opt/X11/lib/libxcb.1.dylib:." \ 36 | --add-binary "/opt/X11/lib/libX11.6.dylib:." \ 37 | --add-binary "/opt/X11/lib/libpixman-1.0.dylib:." \ 38 | --add-binary "/opt/X11/lib/libXext.6.dylib:." \ 39 | --add-binary "/opt/X11/lib/libXau.6.dylib:." \ 40 | --add-binary "/opt/X11/lib/libXdmcp.6.dylib:." \ 41 | --add-binary "/opt/X11/lib/libxcb.1.dylib:." \ 42 | -n rf-score-vs --onefile ./rf-score-vs 43 | -------------------------------------------------------------------------------- /rf-score-vs: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | # -*- coding: utf-8 -*- 3 | import os 4 | import sys 5 | import six 6 | import gzip 7 | from os.path import isfile, abspath, dirname, join as path_join 8 | import argparse 9 | import joblib 10 | 11 | from six.moves import cPickle 12 | 13 | import oddt 14 | from oddt.scoring import scorer 15 | 16 | # FIX Windows multiprocessing 17 | # Module multiprocessing is organized differently in Python 3.4+ 18 | try: 19 | # Python 3.4+ 20 | if sys.platform.startswith('win'): 21 | import multiprocessing.popen_spawn_win32 as forking 22 | else: 23 | import multiprocessing.popen_fork as forking 24 | except ImportError: 25 | import multiprocessing.forking as forking 26 | 27 | if sys.platform.startswith('win'): 28 | # First define a modified version of Popen. 29 | class _Popen(forking.Popen): 30 | def __init__(self, *args, **kw): 31 | if hasattr(sys, 'frozen'): 32 | # We have to set original _MEIPASS2 value from sys._MEIPASS 33 | # to get --onefile mode working. 34 | os.putenv('_MEIPASS2', sys._MEIPASS) 35 | try: 36 | super(_Popen, self).__init__(*args, **kw) 37 | finally: 38 | if hasattr(sys, 'frozen'): 39 | # On some platforms (e.g. AIX) 'os.unsetenv()' is not 40 | # available. In those cases we cannot delete the variable 41 | # but only set it to the empty string. The bootloader 42 | # can handle this case. 43 | if hasattr(os, 'unsetenv'): 44 | os.unsetenv('_MEIPASS2') 45 | else: 46 | os.putenv('_MEIPASS2', '') 47 | 48 | # Second override 'Popen' class with our modified version. 49 | forking.Popen = _Popen 50 | # END Fix Windows multiprocessing 51 | import multiprocessing 52 | 53 | __version__ = '1.0' 54 | 55 | # arguments 56 | parser = argparse.ArgumentParser(description='RF-Score-VS command line tools') 57 | 58 | parser.add_argument('-n', 59 | '--n_cpu', 60 | dest='n_cpu', 61 | type=int, 62 | default=1, 63 | help='The number of parallel processes. -1 automatically assigns maximum number of CPUs. (default=-1)') 64 | parser.add_argument('--version', action='version', version='%(prog)s ' + __version__) 65 | 66 | # in/out files and formats 67 | parser.add_argument('in_file', nargs='+', help='Input files of formats supported by toolkit.') 68 | parser.add_argument('-i', 69 | choices=['sdf', 'mol2', 'pdb', 'pdbqt'], 70 | dest='in_format', 71 | help='Input file(s) format') 72 | parser.add_argument('-o', 73 | choices=['csv', 'sdf', 'mol2', 'pdb', 'pdbqt'], 74 | dest='out_format', help='Output file format') 75 | parser.add_argument('-O', '--output', dest='out_file', help='Output file') 76 | parser.add_argument('--receptor', help='Protein file') 77 | 78 | parser.add_argument('--field', 79 | dest='save_fields', 80 | action='append', 81 | default=[], 82 | help='Field to save (eg. in CSV). Each field should be specified separately.') 83 | 84 | 85 | if __name__ == '__main__': 86 | multiprocessing.freeze_support() 87 | 88 | args = parser.parse_args() 89 | 90 | from oddt.virtualscreening import virtualscreening as vs 91 | 92 | # Create pipeline for docking and rescoring 93 | pipeline = vs(n_cpu=args.n_cpu if 'n_cpu' in args else 1) 94 | for f in args.in_file: 95 | if args.in_format: 96 | fmt = args.in_format 97 | else: # autodiscover 98 | tmp = f.split('.') 99 | if tmp[-1] == 'gz': 100 | fmt = tmp[-2] 101 | else: 102 | fmt = tmp[-1] 103 | if isfile(f): 104 | pipeline.load_ligands(fmt, f) # add loading ligands from STDIN? 105 | else: 106 | raise IOError("File does not exist: '%s'" % f) 107 | 108 | # load protein once 109 | if args.receptor: 110 | extension = args.receptor.split('.')[-1] 111 | receptor = six.next(oddt.toolkit.readfile(extension, args.receptor)) 112 | if receptor: 113 | receptor.protein = True 114 | else: 115 | raise Exception("Could not parse receptor file") 116 | 117 | score_file = path_join(sys._MEIPASS if sys.frozen else dirname(abspath(__file__)), 'RFScoreVS_v2_vina.pickle') 118 | if isfile(score_file): # load pickle 119 | sf = scorer.load(score_file) 120 | pipeline.score(sf, receptor) 121 | else: 122 | raise IOError('Could not read pickle file %s' % score_file) 123 | 124 | # Write to file or STDOUT 125 | if args.out_file: 126 | if args.out_format: 127 | fmt = args.out_format 128 | else: # autodiscover 129 | tmp = args.out_file.split('.') 130 | if tmp[-1] == 'gz': 131 | fmt = tmp[-2] 132 | else: 133 | fmt = tmp[-1] 134 | if not fmt: 135 | raise ValueError('No output format nor output file specified.') 136 | if fmt == 'csv': 137 | pipeline.write_csv(args.out_file, fields=args.save_fields) 138 | else: 139 | pipeline.write(fmt, args.out_file, overwrite=True) 140 | else: 141 | fmt = args.out_format 142 | if not fmt: 143 | raise ValueError('No output format nor output file specified.') 144 | if fmt == 'csv': 145 | pipeline.write_csv(sys.stdout, fields=args.save_fields) 146 | else: 147 | for lig in pipeline.fetch(): 148 | sys.stdout.write(lig.write(fmt)) 149 | -------------------------------------------------------------------------------- /test/xiap/receptor_rdkit.pdb: -------------------------------------------------------------------------------- 1 | ATOM 1 N SER 1 -0.987 2.532 -10.998 1.00 0.00 N 2 | ATOM 2 CA SER 1 -2.185 3.160 -10.371 1.00 0.00 C 3 | ATOM 3 C SER 1 -2.520 2.559 -9.003 1.00 0.00 C 4 | ATOM 4 O SER 1 -3.611 2.786 -8.481 1.00 0.00 O 5 | ATOM 5 CB SER 1 -3.399 3.056 -11.305 1.00 0.00 C 6 | ATOM 6 OG SER 1 -3.834 1.711 -11.443 1.00 0.00 O 7 | ATOM 7 N HIE 2 -1.583 1.805 -8.425 1.00 0.00 N 8 | ATOM 8 CA HIE 2 -1.803 1.142 -7.134 1.00 0.00 C 9 | ATOM 9 C HIE 2 -1.723 2.089 -5.926 1.00 0.00 C 10 | ATOM 10 O HIE 2 -1.094 3.145 -5.988 1.00 0.00 O 11 | ATOM 11 CB HIE 2 -0.830 -0.033 -6.958 1.00 0.00 C 12 | ATOM 12 CG HIE 2 -1.312 -1.075 -5.998 1.00 0.00 C 13 | ATOM 13 ND1 HIE 2 -1.173 -1.185 -4.656 1.00 0.00 N 14 | ATOM 14 CD2 HIE 2 -2.048 -2.171 -6.397 1.00 0.00 C 15 | ATOM 15 CE1 HIE 2 -1.820 -2.334 -4.272 1.00 0.00 C 16 | ATOM 16 NE2 HIE 2 -2.339 -2.911 -5.341 1.00 0.00 N 17 | ATOM 17 N MET 3 -2.369 1.696 -4.831 1.00 0.00 N 18 | ATOM 18 CA MET 3 -2.404 2.483 -3.592 1.00 0.00 C 19 | ATOM 19 C MET 3 -1.129 2.328 -2.762 1.00 0.00 C 20 | ATOM 20 O MET 3 -0.866 3.131 -1.868 1.00 0.00 O 21 | ATOM 21 CB MET 3 -3.605 2.065 -2.744 1.00 0.00 C 22 | ATOM 22 CG MET 3 -4.946 2.419 -3.346 1.00 0.00 C 23 | ATOM 23 SD MET 3 -5.646 3.891 -2.604 1.00 0.00 S 24 | ATOM 24 CE MET 3 -6.907 4.313 -3.809 1.00 0.00 C 25 | ATOM 25 N LEU 4 -0.363 1.277 -3.045 1.00 0.00 N 26 | ATOM 26 CA LEU 4 0.912 1.024 -2.378 1.00 0.00 C 27 | ATOM 27 C LEU 4 2.039 1.699 -3.160 1.00 0.00 C 28 | ATOM 28 O LEU 4 2.222 1.413 -4.348 1.00 0.00 O 29 | ATOM 29 CB LEU 4 1.166 -0.485 -2.269 1.00 0.00 C 30 | ATOM 30 CG LEU 4 2.343 -0.995 -1.436 1.00 0.00 C 31 | ATOM 31 CD1 LEU 4 2.183 -0.640 0.046 1.00 0.00 C 32 | ATOM 32 CD2 LEU 4 2.491 -2.504 -1.627 1.00 0.00 C 33 | ATOM 33 N PRO 5 2.780 2.619 -2.512 1.00 0.00 N 34 | ATOM 34 CA PRO 5 3.883 3.276 -3.216 1.00 0.00 C 35 | ATOM 35 C PRO 5 4.952 2.304 -3.720 1.00 0.00 C 36 | ATOM 36 O PRO 5 5.227 1.278 -3.081 1.00 0.00 O 37 | ATOM 37 CB PRO 5 4.474 4.238 -2.171 1.00 0.00 C 38 | ATOM 38 CG PRO 5 3.868 3.876 -0.876 1.00 0.00 C 39 | ATOM 39 CD PRO 5 2.604 3.128 -1.139 1.00 0.00 C 40 | ATOM 40 N ARG 6 5.533 2.628 -4.871 1.00 0.00 N 41 | ATOM 41 CA ARG 6 6.574 1.788 -5.466 1.00 0.00 C 42 | ATOM 42 C ARG 6 7.897 1.894 -4.708 1.00 0.00 C 43 | ATOM 43 O ARG 6 8.647 0.912 -4.609 1.00 0.00 O 44 | ATOM 44 CB ARG 6 6.764 2.130 -6.946 1.00 0.00 C 45 | ATOM 45 CG ARG 6 5.576 1.719 -7.817 1.00 0.00 C 46 | ATOM 46 CD ARG 6 5.941 1.583 -9.291 1.00 0.00 C 47 | ATOM 47 NE ARG 6 6.827 0.445 -9.550 1.00 0.00 N 48 | ATOM 48 CZ ARG 6 8.094 0.545 -9.954 1.00 0.00 C 49 | ATOM 49 NH1 ARG 6 8.647 1.735 -10.166 1.00 0.00 N 50 | ATOM 50 NH2 ARG 6 8.811 -0.554 -10.156 1.00 0.00 N 51 | ATOM 51 N ASN 7 8.180 3.080 -4.174 1.00 0.00 N 52 | ATOM 52 CA ASN 7 9.436 3.320 -3.464 1.00 0.00 C 53 | ATOM 53 C ASN 7 9.261 3.938 -2.065 1.00 0.00 C 54 | ATOM 54 O ASN 7 9.405 5.153 -1.900 1.00 0.00 O 55 | ATOM 55 CB ASN 7 10.396 4.164 -4.315 1.00 0.00 C 56 | ATOM 56 CG ASN 7 11.817 4.165 -3.760 1.00 0.00 C 57 | ATOM 57 OD1 ASN 7 12.106 3.493 -2.764 1.00 0.00 O 58 | ATOM 58 ND2 ASN 7 12.704 4.923 -4.395 1.00 0.00 N 59 | ATOM 59 N PRO 8 8.936 3.104 -1.062 1.00 0.00 N 60 | ATOM 60 CA PRO 8 8.790 3.566 0.325 1.00 0.00 C 61 | ATOM 61 C PRO 8 9.958 4.397 0.885 1.00 0.00 C 62 | ATOM 62 O PRO 8 9.719 5.293 1.701 1.00 0.00 O 63 | ATOM 63 CB PRO 8 8.616 2.263 1.105 1.00 0.00 C 64 | ATOM 64 CG PRO 8 7.928 1.354 0.124 1.00 0.00 C 65 | ATOM 65 CD PRO 8 8.599 1.668 -1.191 1.00 0.00 C 66 | ATOM 66 N SER 9 11.190 4.115 0.455 1.00 0.00 N 67 | ATOM 67 CA SER 9 12.377 4.862 0.923 1.00 0.00 C 68 | ATOM 68 C SER 9 12.351 6.336 0.504 1.00 0.00 C 69 | ATOM 69 O SER 9 13.060 7.172 1.082 1.00 0.00 O 70 | ATOM 70 CB SER 9 13.671 4.199 0.436 1.00 0.00 C 71 | ATOM 71 OG SER 9 13.874 4.413 -0.954 1.00 0.00 O 72 | ATOM 72 N MET 10 11.539 6.645 -0.504 1.00 0.00 N 73 | ATOM 73 CA MET 10 11.366 8.014 -0.979 1.00 0.00 C 74 | ATOM 74 C MET 10 9.972 8.570 -0.684 1.00 0.00 C 75 | ATOM 75 O MET 10 9.589 9.605 -1.220 1.00 0.00 O 76 | ATOM 76 CB MET 10 11.681 8.106 -2.475 1.00 0.00 C 77 | ATOM 77 CG MET 10 13.165 8.029 -2.788 1.00 0.00 C 78 | ATOM 78 SD MET 10 14.063 9.519 -2.270 1.00 0.00 S 79 | ATOM 79 CE MET 10 15.749 9.014 -2.609 1.00 0.00 C 80 | ATOM 80 N ALA 11 9.228 7.891 0.189 1.00 0.00 N 81 | ATOM 81 CA ALA 11 7.900 8.353 0.597 1.00 0.00 C 82 | ATOM 82 C ALA 11 7.956 9.654 1.398 1.00 0.00 C 83 | ATOM 83 O ALA 11 7.089 10.508 1.261 1.00 0.00 O 84 | ATOM 84 CB ALA 11 7.164 7.263 1.388 1.00 0.00 C 85 | ATOM 85 N ASP 12 8.992 9.792 2.216 1.00 0.00 N 86 | ATOM 86 CA ASP 12 9.226 10.971 3.048 1.00 0.00 C 87 | ATOM 87 C ASP 12 9.583 12.168 2.160 1.00 0.00 C 88 | ATOM 88 O ASP 12 10.530 12.100 1.375 1.00 0.00 O 89 | ATOM 89 CB ASP 12 10.365 10.641 4.021 1.00 0.00 C 90 | ATOM 90 CG ASP 12 10.723 11.784 4.980 1.00 0.00 C 91 | ATOM 91 OD1 ASP 12 10.103 12.873 4.978 1.00 0.00 O 92 | ATOM 92 OD2 ASP 12 11.671 11.570 5.761 1.00 0.00 O 93 | ATOM 93 N TYR 13 8.810 13.252 2.270 1.00 0.00 N 94 | ATOM 94 CA TYR 13 9.133 14.504 1.577 1.00 0.00 C 95 | ATOM 95 C TYR 13 10.592 14.956 1.792 1.00 0.00 C 96 | ATOM 96 O TYR 13 11.235 15.470 0.865 1.00 0.00 O 97 | ATOM 97 CB TYR 13 8.175 15.631 1.990 1.00 0.00 C 98 | ATOM 98 CG TYR 13 8.679 17.002 1.592 1.00 0.00 C 99 | ATOM 99 CD1 TYR 13 8.508 17.474 0.293 1.00 0.00 C 100 | ATOM 100 CD2 TYR 13 9.354 17.811 2.505 1.00 0.00 C 101 | ATOM 101 CE1 TYR 13 8.986 18.731 -0.084 1.00 0.00 C 102 | ATOM 102 CE2 TYR 13 9.837 19.068 2.135 1.00 0.00 C 103 | ATOM 103 CZ TYR 13 9.646 19.517 0.837 1.00 0.00 C 104 | ATOM 104 OH TYR 13 10.111 20.758 0.457 1.00 0.00 O 105 | ATOM 105 N GLU 14 11.101 14.779 3.011 1.00 0.00 N 106 | ATOM 106 CA GLU 14 12.484 15.155 3.322 1.00 0.00 C 107 | ATOM 107 C GLU 14 13.499 14.314 2.550 1.00 0.00 C 108 | ATOM 108 O GLU 14 14.553 14.816 2.158 1.00 0.00 O 109 | ATOM 109 CB GLU 14 12.760 15.081 4.828 1.00 0.00 C 110 | ATOM 110 CG GLU 14 12.006 16.124 5.660 1.00 0.00 C 111 | ATOM 111 CD GLU 14 12.432 17.559 5.361 1.00 0.00 C 112 | ATOM 112 OE1 GLU 14 13.644 17.801 5.169 1.00 0.00 O 113 | ATOM 113 OE2 GLU 14 11.552 18.448 5.337 1.00 0.00 O 114 | ATOM 114 N ALA 15 13.177 13.041 2.331 1.00 0.00 N 115 | ATOM 115 CA ALA 15 14.040 12.168 1.537 1.00 0.00 C 116 | ATOM 116 C ALA 15 14.110 12.642 0.087 1.00 0.00 C 117 | ATOM 117 O ALA 15 15.165 12.562 -0.546 1.00 0.00 O 118 | ATOM 118 CB ALA 15 13.572 10.719 1.617 1.00 0.00 C 119 | ATOM 119 N ARG 16 12.986 13.150 -0.423 1.00 0.00 N 120 | ATOM 120 CA ARG 16 12.917 13.648 -1.798 1.00 0.00 C 121 | ATOM 121 C ARG 16 13.654 14.977 -1.985 1.00 0.00 C 122 | ATOM 122 O ARG 16 14.436 15.124 -2.928 1.00 0.00 O 123 | ATOM 123 CB ARG 16 11.458 13.750 -2.266 1.00 0.00 C 124 | ATOM 124 CG ARG 16 10.742 12.401 -2.303 1.00 0.00 C 125 | ATOM 125 CD ARG 16 9.442 12.434 -3.104 1.00 0.00 C 126 | ATOM 126 NE ARG 16 8.459 13.383 -2.567 1.00 0.00 N 127 | ATOM 127 CZ ARG 16 7.672 13.145 -1.519 1.00 0.00 C 128 | ATOM 128 NH1 ARG 16 7.743 11.986 -0.865 1.00 0.00 N 129 | ATOM 129 NH2 ARG 16 6.809 14.069 -1.121 1.00 0.00 N 130 | ATOM 130 N ILE 17 13.408 15.937 -1.093 1.00 0.00 N 131 | ATOM 131 CA ILE 17 14.063 17.252 -1.184 1.00 0.00 C 132 | ATOM 132 C ILE 17 15.597 17.139 -1.093 1.00 0.00 C 133 | ATOM 133 O ILE 17 16.324 17.903 -1.738 1.00 0.00 O 134 | ATOM 134 CB ILE 17 13.470 18.294 -0.162 1.00 0.00 C 135 | ATOM 135 CG1 ILE 17 13.844 19.734 -0.548 1.00 0.00 C 136 | ATOM 136 CG2 ILE 17 13.906 17.998 1.262 1.00 0.00 C 137 | ATOM 137 CD1 ILE 17 13.219 20.230 -1.845 1.00 0.00 C 138 | ATOM 138 N PHE 18 16.072 16.162 -0.321 1.00 0.00 N 139 | ATOM 139 CA PHE 18 17.503 15.878 -0.189 1.00 0.00 C 140 | ATOM 140 C PHE 18 18.162 15.549 -1.535 1.00 0.00 C 141 | ATOM 141 O PHE 18 19.304 15.933 -1.778 1.00 0.00 O 142 | ATOM 142 CB PHE 18 17.721 14.736 0.818 1.00 0.00 C 143 | ATOM 143 CG PHE 18 19.168 14.322 0.983 1.00 0.00 C 144 | ATOM 144 CD1 PHE 18 19.990 14.969 1.896 1.00 0.00 C 145 | ATOM 145 CD2 PHE 18 19.698 13.273 0.234 1.00 0.00 C 146 | ATOM 146 CE1 PHE 18 21.319 14.588 2.058 1.00 0.00 C 147 | ATOM 147 CE2 PHE 18 21.024 12.883 0.389 1.00 0.00 C 148 | ATOM 148 CZ PHE 18 21.837 13.545 1.303 1.00 0.00 C 149 | ATOM 149 N THR 19 17.444 14.842 -2.406 1.00 0.00 N 150 | ATOM 150 CA THR 19 17.995 14.455 -3.711 1.00 0.00 C 151 | ATOM 151 C THR 19 18.235 15.672 -4.612 1.00 0.00 C 152 | ATOM 152 O THR 19 18.980 15.585 -5.592 1.00 0.00 O 153 | ATOM 153 CB THR 19 17.097 13.440 -4.460 1.00 0.00 C 154 | ATOM 154 OG1 THR 19 15.865 14.070 -4.836 1.00 0.00 O 155 | ATOM 155 CG2 THR 19 16.805 12.218 -3.591 1.00 0.00 C 156 | ATOM 156 N PHE 20 17.598 16.793 -4.271 1.00 0.00 N 157 | ATOM 157 CA PHE 20 17.695 18.031 -5.050 1.00 0.00 C 158 | ATOM 158 C PHE 20 18.705 19.013 -4.456 1.00 0.00 C 159 | ATOM 159 O PHE 20 18.739 20.179 -4.848 1.00 0.00 O 160 | ATOM 160 CB PHE 20 16.323 18.716 -5.148 1.00 0.00 C 161 | ATOM 161 CG PHE 20 15.317 17.964 -5.973 1.00 0.00 C 162 | ATOM 162 CD1 PHE 20 14.296 17.249 -5.359 1.00 0.00 C 163 | ATOM 163 CD2 PHE 20 15.380 17.983 -7.363 1.00 0.00 C 164 | ATOM 164 CE1 PHE 20 13.357 16.559 -6.109 1.00 0.00 C 165 | ATOM 165 CE2 PHE 20 14.444 17.288 -8.127 1.00 0.00 C 166 | ATOM 166 CZ PHE 20 13.433 16.573 -7.498 1.00 0.00 C 167 | ATOM 167 N GLY 21 19.528 18.533 -3.523 1.00 0.00 N 168 | ATOM 168 CA GLY 21 20.481 19.378 -2.801 1.00 0.00 C 169 | ATOM 169 C GLY 21 21.346 20.266 -3.684 1.00 0.00 C 170 | ATOM 170 O GLY 21 21.741 21.358 -3.269 1.00 0.00 O 171 | ATOM 171 N THR 22 21.640 19.796 -4.897 1.00 0.00 N 172 | ATOM 172 CA THR 22 22.500 20.530 -5.834 1.00 0.00 C 173 | ATOM 173 C THR 22 21.845 20.751 -7.207 1.00 0.00 C 174 | ATOM 174 O THR 22 22.536 20.995 -8.197 1.00 0.00 O 175 | ATOM 175 CB THR 22 23.867 19.823 -6.034 1.00 0.00 C 176 | ATOM 176 OG1 THR 22 23.650 18.501 -6.542 1.00 0.00 O 177 | ATOM 177 CG2 THR 22 24.651 19.749 -4.725 1.00 0.00 C 178 | ATOM 178 N TRP 23 20.515 20.676 -7.244 1.00 0.00 N 179 | ATOM 179 CA TRP 23 19.708 20.882 -8.458 1.00 0.00 C 180 | ATOM 180 C TRP 23 20.007 22.226 -9.118 1.00 0.00 C 181 | ATOM 181 O TRP 23 19.924 23.269 -8.468 1.00 0.00 O 182 | ATOM 182 CB TRP 23 18.234 20.824 -8.061 1.00 0.00 C 183 | ATOM 183 CG TRP 23 17.216 20.714 -9.157 1.00 0.00 C 184 | ATOM 184 CD1 TRP 23 16.311 21.669 -9.530 1.00 0.00 C 185 | ATOM 185 CD2 TRP 23 16.943 19.564 -9.967 1.00 0.00 C 186 | ATOM 186 NE1 TRP 23 15.501 21.192 -10.535 1.00 0.00 N 187 | ATOM 187 CE2 TRP 23 15.866 19.902 -10.823 1.00 0.00 C 188 | ATOM 188 CE3 TRP 23 17.510 18.285 -10.064 1.00 0.00 C 189 | ATOM 189 CZ2 TRP 23 15.349 19.009 -11.772 1.00 0.00 C 190 | ATOM 190 CZ3 TRP 23 16.984 17.387 -11.004 1.00 0.00 C 191 | ATOM 191 CH2 TRP 23 15.916 17.759 -11.843 1.00 0.00 C 192 | ATOM 192 N ILE 24 20.354 22.190 -10.405 1.00 0.00 N 193 | ATOM 193 CA ILE 24 20.693 23.403 -11.166 1.00 0.00 C 194 | ATOM 194 C ILE 24 19.650 23.752 -12.236 1.00 0.00 C 195 | ATOM 195 O ILE 24 19.768 24.770 -12.916 1.00 0.00 O 196 | ATOM 196 CB ILE 24 22.100 23.310 -11.823 1.00 0.00 C 197 | ATOM 197 CG1 ILE 24 22.139 22.202 -12.891 1.00 0.00 C 198 | ATOM 198 CG2 ILE 24 23.185 23.123 -10.748 1.00 0.00 C 199 | ATOM 199 CD1 ILE 24 23.477 22.039 -13.593 1.00 0.00 C 200 | ATOM 200 N TYR 25 18.640 22.900 -12.385 1.00 0.00 N 201 | ATOM 201 CA TYR 25 17.657 23.062 -13.460 1.00 0.00 C 202 | ATOM 202 C TYR 25 16.572 24.080 -13.114 1.00 0.00 C 203 | ATOM 203 O TYR 25 16.404 24.446 -11.950 1.00 0.00 O 204 | ATOM 204 CB TYR 25 17.101 21.697 -13.885 1.00 0.00 C 205 | ATOM 205 CG TYR 25 18.227 20.769 -14.277 1.00 0.00 C 206 | ATOM 206 CD1 TYR 25 18.631 19.730 -13.439 1.00 0.00 C 207 | ATOM 207 CD2 TYR 25 18.935 20.978 -15.461 1.00 0.00 C 208 | ATOM 208 CE1 TYR 25 19.699 18.897 -13.789 1.00 0.00 C 209 | ATOM 209 CE2 TYR 25 19.998 20.154 -15.821 1.00 0.00 C 210 | ATOM 210 CZ TYR 25 20.375 19.117 -14.985 1.00 0.00 C 211 | ATOM 211 OH TYR 25 21.433 18.310 -15.350 1.00 0.00 O 212 | ATOM 212 N SER 26 15.857 24.543 -14.138 1.00 0.00 N 213 | ATOM 213 CA SER 26 14.913 25.649 -13.985 1.00 0.00 C 214 | ATOM 214 C SER 26 13.723 25.311 -13.091 1.00 0.00 C 215 | ATOM 215 O SER 26 13.322 26.130 -12.257 1.00 0.00 O 216 | ATOM 216 CB SER 26 14.430 26.146 -15.349 1.00 0.00 C 217 | ATOM 217 OG SER 26 13.694 27.352 -15.201 1.00 0.00 O 218 | ATOM 218 N VAL 27 13.174 24.110 -13.262 1.00 0.00 N 219 | ATOM 219 CA VAL 27 12.001 23.671 -12.506 1.00 0.00 C 220 | ATOM 220 C VAL 27 12.323 23.617 -11.011 1.00 0.00 C 221 | ATOM 221 O VAL 27 13.336 23.043 -10.600 1.00 0.00 O 222 | ATOM 222 CB VAL 27 11.472 22.307 -13.014 1.00 0.00 C 223 | ATOM 223 CG1 VAL 27 10.195 21.906 -12.287 1.00 0.00 C 224 | ATOM 224 CG2 VAL 27 11.204 22.375 -14.503 1.00 0.00 C 225 | ATOM 225 N ASN 28 11.459 24.248 -10.221 1.00 0.00 N 226 | ATOM 226 CA ASN 28 11.669 24.438 -8.791 1.00 0.00 C 227 | ATOM 227 C ASN 28 11.730 23.121 -8.016 1.00 0.00 C 228 | ATOM 228 O ASN 28 10.838 22.274 -8.133 1.00 0.00 O 229 | ATOM 229 CB ASN 28 10.563 25.340 -8.235 1.00 0.00 C 230 | ATOM 230 CG ASN 28 10.775 25.693 -6.784 1.00 0.00 C 231 | ATOM 231 OD1 ASN 28 10.263 25.018 -5.896 1.00 0.00 O 232 | ATOM 232 ND2 ASN 28 11.540 26.753 -6.533 1.00 0.00 N 233 | ATOM 233 N LYS 29 12.790 22.951 -7.227 1.00 0.00 N 234 | ATOM 234 CA LYS 29 13.017 21.692 -6.517 1.00 0.00 C 235 | ATOM 235 C LYS 29 11.979 21.399 -5.429 1.00 0.00 C 236 | ATOM 236 O LYS 29 11.565 20.251 -5.258 1.00 0.00 O 237 | ATOM 237 CB LYS 29 14.449 21.613 -5.966 1.00 0.00 C 238 | ATOM 238 CG LYS 29 14.806 22.638 -4.893 1.00 0.00 C 239 | ATOM 239 CD LYS 29 16.286 22.549 -4.536 1.00 0.00 C 240 | ATOM 240 CE LYS 29 16.632 23.465 -3.369 1.00 0.00 C 241 | ATOM 241 NZ LYS 29 18.035 23.260 -2.903 1.00 0.00 N 242 | ATOM 242 N GLU 30 11.554 22.437 -4.707 1.00 0.00 N 243 | ATOM 243 CA GLU 30 10.525 22.280 -3.678 1.00 0.00 C 244 | ATOM 244 C GLU 30 9.208 21.828 -4.304 1.00 0.00 C 245 | ATOM 245 O GLU 30 8.555 20.908 -3.797 1.00 0.00 O 246 | ATOM 246 CB GLU 30 10.342 23.571 -2.871 1.00 0.00 C 247 | ATOM 247 CG GLU 30 11.467 23.862 -1.862 1.00 0.00 C 248 | ATOM 248 CD GLU 30 12.708 24.510 -2.477 1.00 0.00 C 249 | ATOM 249 OE1 GLU 30 12.592 25.197 -3.520 1.00 0.00 O 250 | ATOM 250 OE2 GLU 30 13.808 24.342 -1.901 1.00 0.00 O 251 | ATOM 251 N GLN 31 8.835 22.456 -5.418 1.00 0.00 N 252 | ATOM 252 CA GLN 31 7.637 22.056 -6.161 1.00 0.00 C 253 | ATOM 253 C GLN 31 7.721 20.615 -6.669 1.00 0.00 C 254 | ATOM 254 O GLN 31 6.733 19.871 -6.610 1.00 0.00 O 255 | ATOM 255 CB GLN 31 7.374 23.005 -7.327 1.00 0.00 C 256 | ATOM 256 CG GLN 31 6.988 24.415 -6.917 1.00 0.00 C 257 | ATOM 257 CD GLN 31 6.647 25.292 -8.107 1.00 0.00 C 258 | ATOM 258 OE1 GLN 31 6.858 24.913 -9.261 1.00 0.00 O 259 | ATOM 259 NE2 GLN 31 6.114 26.473 -7.831 1.00 0.00 N 260 | ATOM 260 N LEU 32 8.898 20.229 -7.161 1.00 0.00 N 261 | ATOM 261 CA LEU 32 9.143 18.857 -7.602 1.00 0.00 C 262 | ATOM 262 C LEU 32 8.960 17.857 -6.460 1.00 0.00 C 263 | ATOM 263 O LEU 32 8.208 16.892 -6.600 1.00 0.00 O 264 | ATOM 264 CB LEU 32 10.539 18.714 -8.215 1.00 0.00 C 265 | ATOM 265 CG LEU 32 10.744 19.221 -9.648 1.00 0.00 C 266 | ATOM 266 CD1 LEU 32 12.225 19.372 -9.942 1.00 0.00 C 267 | ATOM 267 CD2 LEU 32 10.082 18.292 -10.659 1.00 0.00 C 268 | ATOM 268 N ALA 33 9.636 18.098 -5.335 1.00 0.00 N 269 | ATOM 269 CA ALA 33 9.516 17.228 -4.153 1.00 0.00 C 270 | ATOM 270 C ALA 33 8.094 17.186 -3.587 1.00 0.00 C 271 | ATOM 271 O ALA 33 7.620 16.125 -3.179 1.00 0.00 O 272 | ATOM 272 CB ALA 33 10.510 17.636 -3.074 1.00 0.00 C 273 | ATOM 273 N ARG 34 7.412 18.331 -3.567 1.00 0.00 N 274 | ATOM 274 CA ARG 34 6.028 18.375 -3.092 1.00 0.00 C 275 | ATOM 275 C ARG 34 5.116 17.587 -4.024 1.00 0.00 C 276 | ATOM 276 O ARG 34 4.133 17.000 -3.578 1.00 0.00 O 277 | ATOM 277 CB ARG 34 5.517 19.814 -2.944 1.00 0.00 C 278 | ATOM 278 CG ARG 34 6.244 20.670 -1.901 1.00 0.00 C 279 | ATOM 279 CD ARG 34 5.858 20.336 -0.469 1.00 0.00 C 280 | ATOM 280 NE ARG 34 6.637 21.128 0.486 1.00 0.00 N 281 | ATOM 281 CZ ARG 34 6.702 20.891 1.795 1.00 0.00 C 282 | ATOM 282 NH1 ARG 34 6.036 19.874 2.330 1.00 0.00 N 283 | ATOM 283 NH2 ARG 34 7.445 21.673 2.574 1.00 0.00 N 284 | ATOM 284 N ALA 35 5.466 17.549 -5.309 1.00 0.00 N 285 | ATOM 285 CA ALA 35 4.667 16.830 -6.297 1.00 0.00 C 286 | ATOM 286 C ALA 35 4.972 15.331 -6.333 1.00 0.00 C 287 | ATOM 287 O ALA 35 4.443 14.605 -7.175 1.00 0.00 O 288 | ATOM 288 CB ALA 35 4.826 17.464 -7.683 1.00 0.00 C 289 | ATOM 289 N GLY 36 5.814 14.875 -5.406 1.00 0.00 N 290 | ATOM 290 CA GLY 36 6.128 13.453 -5.263 1.00 0.00 C 291 | ATOM 291 C GLY 36 7.408 12.983 -5.934 1.00 0.00 C 292 | ATOM 292 O GLY 36 7.762 11.806 -5.838 1.00 0.00 O 293 | ATOM 293 N PHE 37 8.120 13.898 -6.591 1.00 0.00 N 294 | ATOM 294 CA PHE 37 9.308 13.531 -7.365 1.00 0.00 C 295 | ATOM 295 C PHE 37 10.614 13.588 -6.575 1.00 0.00 C 296 | ATOM 296 O PHE 37 10.780 14.418 -5.680 1.00 0.00 O 297 | ATOM 297 CB PHE 37 9.458 14.417 -8.612 1.00 0.00 C 298 | ATOM 298 CG PHE 37 8.339 14.278 -9.601 1.00 0.00 C 299 | ATOM 299 CD1 PHE 37 8.195 13.114 -10.357 1.00 0.00 C 300 | ATOM 300 CD2 PHE 37 7.435 15.320 -9.789 1.00 0.00 C 301 | ATOM 301 CE1 PHE 37 7.165 12.988 -11.281 1.00 0.00 C 302 | ATOM 302 CE2 PHE 37 6.398 15.200 -10.705 1.00 0.00 C 303 | ATOM 303 CZ PHE 37 6.262 14.036 -11.455 1.00 0.00 C 304 | ATOM 304 N TYR 38 11.528 12.687 -6.925 1.00 0.00 N 305 | ATOM 305 CA TYR 38 12.919 12.766 -6.482 1.00 0.00 C 306 | ATOM 306 C TYR 38 13.878 12.690 -7.677 1.00 0.00 C 307 | ATOM 307 O TYR 38 13.567 12.081 -8.711 1.00 0.00 O 308 | ATOM 308 CB TYR 38 13.239 11.692 -5.430 1.00 0.00 C 309 | ATOM 309 CG TYR 38 13.034 10.255 -5.877 1.00 0.00 C 310 | ATOM 310 CD1 TYR 38 14.101 9.497 -6.360 1.00 0.00 C 311 | ATOM 311 CD2 TYR 38 11.777 9.648 -5.796 1.00 0.00 C 312 | ATOM 312 CE1 TYR 38 13.921 8.181 -6.768 1.00 0.00 C 313 | ATOM 313 CE2 TYR 38 11.587 8.327 -6.197 1.00 0.00 C 314 | ATOM 314 CZ TYR 38 12.665 7.603 -6.680 1.00 0.00 C 315 | ATOM 315 OH TYR 38 12.495 6.304 -7.082 1.00 0.00 O 316 | ATOM 316 N ALA 39 15.031 13.335 -7.537 1.00 0.00 N 317 | ATOM 317 CA ALA 39 16.032 13.376 -8.603 1.00 0.00 C 318 | ATOM 318 C ALA 39 16.810 12.064 -8.676 1.00 0.00 C 319 | ATOM 319 O ALA 39 17.196 11.501 -7.648 1.00 0.00 O 320 | ATOM 320 CB ALA 39 16.976 14.537 -8.389 1.00 0.00 C 321 | ATOM 321 N LEU 40 17.038 11.585 -9.895 1.00 0.00 N 322 | ATOM 322 CA LEU 40 17.777 10.340 -10.102 1.00 0.00 C 323 | ATOM 323 C LEU 40 19.294 10.550 -10.203 1.00 0.00 C 324 | ATOM 324 O LEU 40 20.062 9.587 -10.166 1.00 0.00 O 325 | ATOM 325 CB LEU 40 17.241 9.592 -11.332 1.00 0.00 C 326 | ATOM 326 CG LEU 40 15.787 9.104 -11.288 1.00 0.00 C 327 | ATOM 327 CD1 LEU 40 15.409 8.414 -12.593 1.00 0.00 C 328 | ATOM 328 CD2 LEU 40 15.540 8.177 -10.091 1.00 0.00 C 329 | ATOM 329 N GLY 41 19.722 11.805 -10.312 1.00 0.00 N 330 | ATOM 330 CA GLY 41 21.145 12.129 -10.458 1.00 0.00 C 331 | ATOM 331 C GLY 41 21.667 11.875 -11.863 1.00 0.00 C 332 | ATOM 332 O GLY 41 22.837 11.535 -12.054 1.00 0.00 O 333 | ATOM 333 N GLU 42 20.791 12.040 -12.848 1.00 0.00 N 334 | ATOM 334 CA GLU 42 21.152 11.876 -14.253 1.00 0.00 C 335 | ATOM 335 C GLU 42 20.403 12.933 -15.042 1.00 0.00 C 336 | ATOM 336 O GLU 42 19.221 12.766 -15.339 1.00 0.00 O 337 | ATOM 337 CB GLU 42 20.772 10.473 -14.736 1.00 0.00 C 338 | ATOM 338 CG GLU 42 21.232 10.138 -16.154 1.00 0.00 C 339 | ATOM 339 CD GLU 42 20.707 8.795 -16.639 1.00 0.00 C 340 | ATOM 340 OE1 GLU 42 20.658 7.844 -15.826 1.00 0.00 O 341 | ATOM 341 OE2 GLU 42 20.343 8.694 -17.831 1.00 0.00 O 342 | ATOM 342 N GLY 43 21.090 14.026 -15.372 1.00 0.00 N 343 | ATOM 343 CA GLY 43 20.437 15.194 -15.953 1.00 0.00 C 344 | ATOM 344 C GLY 43 19.280 15.654 -15.082 1.00 0.00 C 345 | ATOM 345 O GLY 43 19.369 15.634 -13.848 1.00 0.00 O 346 | ATOM 346 N ASP 44 18.182 16.049 -15.720 1.00 0.00 N 347 | ATOM 347 CA ASP 44 17.001 16.499 -14.989 1.00 0.00 C 348 | ATOM 348 C ASP 44 15.955 15.396 -14.778 1.00 0.00 C 349 | ATOM 349 O ASP 44 14.788 15.693 -14.521 1.00 0.00 O 350 | ATOM 350 CB ASP 44 16.380 17.739 -15.661 1.00 0.00 C 351 | ATOM 351 CG ASP 44 15.784 17.441 -17.041 1.00 0.00 C 352 | ATOM 352 OD1 ASP 44 15.915 16.305 -17.539 1.00 0.00 O 353 | ATOM 353 OD2 ASP 44 15.177 18.359 -17.634 1.00 0.00 O 354 | ATOM 354 N LYS 45 16.377 14.135 -14.879 1.00 0.00 N 355 | ATOM 355 CA LYS 45 15.468 12.996 -14.702 1.00 0.00 C 356 | ATOM 356 C LYS 45 14.959 12.921 -13.269 1.00 0.00 C 357 | ATOM 357 O LYS 45 15.741 12.993 -12.316 1.00 0.00 O 358 | ATOM 358 CB LYS 45 16.147 11.676 -15.069 1.00 0.00 C 359 | ATOM 359 CG LYS 45 16.285 11.431 -16.559 1.00 0.00 C 360 | ATOM 360 CD LYS 45 16.776 10.021 -16.834 1.00 0.00 C 361 | ATOM 361 CE LYS 45 16.741 9.714 -18.321 1.00 0.00 C 362 | ATOM 362 NZ LYS 45 17.059 8.284 -18.598 1.00 0.00 N 363 | ATOM 363 N VAL 46 13.642 12.789 -13.134 1.00 0.00 N 364 | ATOM 364 CA VAL 46 13.007 12.635 -11.830 1.00 0.00 C 365 | ATOM 365 C VAL 46 12.057 11.441 -11.861 1.00 0.00 C 366 | ATOM 366 O VAL 46 11.695 10.954 -12.929 1.00 0.00 O 367 | ATOM 367 CB VAL 46 12.252 13.923 -11.370 1.00 0.00 C 368 | ATOM 368 CG1 VAL 46 13.213 15.096 -11.221 1.00 0.00 C 369 | ATOM 369 CG2 VAL 46 11.095 14.275 -12.322 1.00 0.00 C 370 | ATOM 370 N LYS 47 11.665 10.971 -10.686 1.00 0.00 N 371 | ATOM 371 CA LYS 47 10.787 9.821 -10.587 1.00 0.00 C 372 | ATOM 372 C LYS 47 9.862 10.026 -9.398 1.00 0.00 C 373 | ATOM 373 O LYS 47 10.273 10.561 -8.372 1.00 0.00 O 374 | ATOM 374 CB LYS 47 11.618 8.549 -10.415 1.00 0.00 C 375 | ATOM 375 CG LYS 47 10.885 7.253 -10.714 1.00 0.00 C 376 | ATOM 376 CD LYS 47 11.846 6.075 -10.616 1.00 0.00 C 377 | ATOM 377 CE LYS 47 11.170 4.760 -10.963 1.00 0.00 C 378 | ATOM 378 NZ LYS 47 10.994 4.595 -12.437 1.00 0.00 N 379 | ATOM 379 N CYM 48 8.608 9.619 -9.549 1.00 0.00 N 380 | ATOM 380 CA CYM 48 7.660 9.672 -8.440 1.00 0.00 C 381 | ATOM 381 C CYM 48 7.843 8.457 -7.545 1.00 0.00 C 382 | ATOM 382 O CYM 48 7.955 7.332 -8.035 1.00 0.00 O 383 | ATOM 383 CB CYM 48 6.237 9.722 -8.974 1.00 0.00 C 384 | ATOM 384 SG CYM 48 4.927 9.655 -7.739 1.00 0.00 S 385 | ATOM 385 N PHE 49 7.873 8.688 -6.233 1.00 0.00 N 386 | ATOM 386 CA PHE 49 8.063 7.613 -5.266 1.00 0.00 C 387 | ATOM 387 C PHE 49 6.857 6.680 -5.237 1.00 0.00 C 388 | ATOM 388 O PHE 49 6.971 5.520 -4.851 1.00 0.00 O 389 | ATOM 389 CB PHE 49 8.269 8.186 -3.864 1.00 0.00 C 390 | ATOM 390 CG PHE 49 6.987 8.578 -3.177 1.00 0.00 C 391 | ATOM 391 CD1 PHE 49 6.335 7.683 -2.324 1.00 0.00 C 392 | ATOM 392 CD2 PHE 49 6.422 9.828 -3.394 1.00 0.00 C 393 | ATOM 393 CE1 PHE 49 5.148 8.033 -1.692 1.00 0.00 C 394 | ATOM 394 CE2 PHE 49 5.237 10.193 -2.767 1.00 0.00 C 395 | ATOM 395 CZ PHE 49 4.591 9.291 -1.918 1.00 0.00 C 396 | ATOM 396 N HIE 50 5.698 7.212 -5.618 1.00 0.00 N 397 | ATOM 397 CA HIE 50 4.445 6.491 -5.473 1.00 0.00 C 398 | ATOM 398 C HIE 50 4.097 5.661 -6.710 1.00 0.00 C 399 | ATOM 399 O HIE 50 4.065 4.429 -6.631 1.00 0.00 O 400 | ATOM 400 CB HIE 50 3.302 7.441 -5.106 1.00 0.00 C 401 | ATOM 401 CG HIE 50 2.131 6.747 -4.484 1.00 0.00 C 402 | ATOM 402 ND1 HIE 50 1.642 6.783 -3.224 1.00 0.00 N 403 | ATOM 403 CD2 HIE 50 1.328 5.872 -5.183 1.00 0.00 C 404 | ATOM 404 CE1 HIE 50 0.561 5.937 -3.184 1.00 0.00 C 405 | ATOM 405 NE2 HIE 50 0.393 5.399 -4.379 1.00 0.00 N 406 | ATOM 406 N CYM 51 3.833 6.324 -7.839 1.00 0.00 N 407 | ATOM 407 CA CYM 51 3.478 5.613 -9.083 1.00 0.00 C 408 | ATOM 408 C CYM 51 4.685 5.059 -9.859 1.00 0.00 C 409 | ATOM 409 O CYM 51 4.515 4.260 -10.780 1.00 0.00 O 410 | ATOM 410 CB CYM 51 2.624 6.490 -10.015 1.00 0.00 C 411 | ATOM 411 SG CYM 51 3.494 7.904 -10.745 1.00 0.00 S 412 | ATOM 412 N GLY 52 5.890 5.510 -9.509 1.00 0.00 N 413 | ATOM 413 CA GLY 52 7.109 5.059 -10.192 1.00 0.00 C 414 | ATOM 414 C GLY 52 7.331 5.722 -11.541 1.00 0.00 C 415 | ATOM 415 O GLY 52 8.253 5.363 -12.271 1.00 0.00 O 416 | ATOM 416 N GLY 53 6.490 6.701 -11.864 1.00 0.00 N 417 | ATOM 417 CA GLY 53 6.548 7.385 -13.151 1.00 0.00 C 418 | ATOM 418 C GLY 53 7.712 8.349 -13.237 1.00 0.00 C 419 | ATOM 419 O GLY 53 7.903 9.172 -12.345 1.00 0.00 O 420 | ATOM 420 N GLY 54 8.492 8.233 -14.311 1.00 0.00 N 421 | ATOM 421 CA GLY 54 9.638 9.106 -14.540 1.00 0.00 C 422 | ATOM 422 C GLY 54 9.325 10.217 -15.522 1.00 0.00 C 423 | ATOM 423 O GLY 54 8.480 10.054 -16.403 1.00 0.00 O 424 | ATOM 424 N LEU 55 9.993 11.355 -15.353 1.00 0.00 N 425 | ATOM 425 CA LEU 55 9.894 12.466 -16.295 1.00 0.00 C 426 | ATOM 426 C LEU 55 11.248 13.120 -16.484 1.00 0.00 C 427 | ATOM 427 O LEU 55 12.020 13.258 -15.534 1.00 0.00 O 428 | ATOM 428 CB LEU 55 8.877 13.520 -15.821 1.00 0.00 C 429 | ATOM 429 CG LEU 55 7.386 13.152 -15.857 1.00 0.00 C 430 | ATOM 430 CD1 LEU 55 6.573 14.231 -15.155 1.00 0.00 C 431 | ATOM 431 CD2 LEU 55 6.888 12.938 -17.287 1.00 0.00 C 432 | ATOM 432 N THR 56 11.519 13.523 -17.721 1.00 0.00 N 433 | ATOM 433 CA THR 56 12.778 14.166 -18.077 1.00 0.00 C 434 | ATOM 434 C THR 56 12.506 15.312 -19.049 1.00 0.00 C 435 | ATOM 435 O THR 56 11.369 15.491 -19.497 1.00 0.00 O 436 | ATOM 436 CB THR 56 13.785 13.140 -18.682 1.00 0.00 C 437 | ATOM 437 OG1 THR 56 15.076 13.747 -18.808 1.00 0.00 O 438 | ATOM 438 CG2 THR 56 13.331 12.639 -20.051 1.00 0.00 C 439 | ATOM 439 N ASP 57 13.543 16.093 -19.358 1.00 0.00 N 440 | ATOM 440 CA ASP 57 13.452 17.174 -20.344 1.00 0.00 C 441 | ATOM 441 C ASP 57 12.387 18.203 -19.940 1.00 0.00 C 442 | ATOM 442 O ASP 57 11.460 18.511 -20.698 1.00 0.00 O 443 | ATOM 443 CB ASP 57 13.212 16.608 -21.758 1.00 0.00 C 444 | ATOM 444 CG ASP 57 13.593 17.584 -22.862 1.00 0.00 C 445 | ATOM 445 OD1 ASP 57 14.535 18.385 -22.669 1.00 0.00 O 446 | ATOM 446 OD2 ASP 57 12.955 17.537 -23.937 1.00 0.00 O 447 | ATOM 447 N TRP 58 12.536 18.714 -18.722 1.00 0.00 N 448 | ATOM 448 CA TRP 58 11.677 19.758 -18.189 1.00 0.00 C 449 | ATOM 449 C TRP 58 11.885 21.071 -18.935 1.00 0.00 C 450 | ATOM 450 O TRP 58 13.022 21.475 -19.196 1.00 0.00 O 451 | ATOM 451 CB TRP 58 11.956 19.945 -16.702 1.00 0.00 C 452 | ATOM 452 CG TRP 58 11.485 18.797 -15.873 1.00 0.00 C 453 | ATOM 453 CD1 TRP 58 12.193 17.677 -15.544 1.00 0.00 C 454 | ATOM 454 CD2 TRP 58 10.189 18.644 -15.280 1.00 0.00 C 455 | ATOM 455 NE1 TRP 58 11.421 16.838 -14.775 1.00 0.00 N 456 | ATOM 456 CE2 TRP 58 10.186 17.407 -14.597 1.00 0.00 C 457 | ATOM 457 CE3 TRP 58 9.032 19.437 -15.253 1.00 0.00 C 458 | ATOM 458 CZ2 TRP 58 9.067 16.936 -13.894 1.00 0.00 C 459 | ATOM 459 CZ3 TRP 58 7.916 18.970 -14.557 1.00 0.00 C 460 | ATOM 460 CH2 TRP 58 7.944 17.728 -13.887 1.00 0.00 C 461 | ATOM 461 N LYS 59 10.777 21.721 -19.284 1.00 0.00 N 462 | ATOM 462 CA LYS 59 10.802 22.980 -20.024 1.00 0.00 C 463 | ATOM 463 C LYS 59 10.607 24.171 -19.085 1.00 0.00 C 464 | ATOM 464 O LYS 59 10.102 24.000 -17.972 1.00 0.00 O 465 | ATOM 465 CB LYS 59 9.739 22.976 -21.134 1.00 0.00 C 466 | ATOM 466 CG LYS 59 9.939 21.904 -22.206 1.00 0.00 C 467 | ATOM 467 CD LYS 59 11.289 22.036 -22.908 1.00 0.00 C 468 | ATOM 468 CE LYS 59 11.451 20.996 -24.003 1.00 0.00 C 469 | ATOM 469 NZ LYS 59 12.840 20.977 -24.536 1.00 0.00 N 470 | ATOM 470 N PRO 60 11.020 25.380 -19.521 1.00 0.00 N 471 | ATOM 471 CA PRO 60 10.864 26.569 -18.677 1.00 0.00 C 472 | ATOM 472 C PRO 60 9.401 26.848 -18.340 1.00 0.00 C 473 | ATOM 473 O PRO 60 8.523 26.675 -19.194 1.00 0.00 O 474 | ATOM 474 CB PRO 60 11.431 27.699 -19.548 1.00 0.00 C 475 | ATOM 475 CG PRO 60 12.306 27.021 -20.540 1.00 0.00 C 476 | ATOM 476 CD PRO 60 11.655 25.707 -20.810 1.00 0.00 C 477 | ATOM 477 N SER 61 9.161 27.257 -17.095 1.00 0.00 N 478 | ATOM 478 CA SER 61 7.825 27.604 -16.581 1.00 0.00 C 479 | ATOM 479 C SER 61 6.872 26.416 -16.390 1.00 0.00 C 480 | ATOM 480 O SER 61 5.692 26.610 -16.087 1.00 0.00 O 481 | ATOM 481 CB SER 61 7.161 28.706 -17.426 1.00 0.00 C 482 | ATOM 482 OG SER 61 7.880 29.926 -17.337 1.00 0.00 O 483 | ATOM 483 N GLU 62 7.385 25.196 -16.548 1.00 0.00 N 484 | ATOM 484 CA GLU 62 6.569 23.994 -16.361 1.00 0.00 C 485 | ATOM 485 C GLU 62 6.293 23.705 -14.897 1.00 0.00 C 486 | ATOM 486 O GLU 62 7.153 23.902 -14.039 1.00 0.00 O 487 | ATOM 487 CB GLU 62 7.220 22.772 -16.998 1.00 0.00 C 488 | ATOM 488 CG GLU 62 7.039 22.709 -18.491 1.00 0.00 C 489 | ATOM 489 CD GLU 62 7.291 21.332 -19.042 1.00 0.00 C 490 | ATOM 490 OE1 GLU 62 8.237 20.650 -18.577 1.00 0.00 O 491 | ATOM 491 OE2 GLU 62 6.537 20.935 -19.952 1.00 0.00 O 492 | ATOM 492 N ASP 63 5.086 23.219 -14.633 1.00 0.00 N 493 | ATOM 493 CA ASP 63 4.635 22.934 -13.278 1.00 0.00 C 494 | ATOM 494 C ASP 63 4.658 21.428 -13.006 1.00 0.00 C 495 | ATOM 495 O ASP 63 4.038 20.658 -13.744 1.00 0.00 O 496 | ATOM 496 CB ASP 63 3.236 23.520 -13.052 1.00 0.00 C 497 | ATOM 497 CG ASP 63 2.702 23.232 -11.661 1.00 0.00 C 498 | ATOM 498 OD1 ASP 63 2.953 24.041 -10.744 1.00 0.00 O 499 | ATOM 499 OD2 ASP 63 2.059 22.182 -11.479 1.00 0.00 O 500 | ATOM 500 N PRO 64 5.395 21.001 -11.958 1.00 0.00 N 501 | ATOM 501 CA PRO 64 5.531 19.583 -11.611 1.00 0.00 C 502 | ATOM 502 C PRO 64 4.201 18.834 -11.450 1.00 0.00 C 503 | ATOM 503 O PRO 64 4.063 17.727 -11.969 1.00 0.00 O 504 | ATOM 504 CB PRO 64 6.301 19.623 -10.285 1.00 0.00 C 505 | ATOM 505 CG PRO 64 7.102 20.874 -10.373 1.00 0.00 C 506 | ATOM 506 CD PRO 64 6.184 21.858 -11.050 1.00 0.00 C 507 | ATOM 507 N TRP 65 3.236 19.435 -10.753 1.00 0.00 N 508 | ATOM 508 CA TRP 65 1.918 18.820 -10.553 1.00 0.00 C 509 | ATOM 509 C TRP 65 1.164 18.623 -11.870 1.00 0.00 C 510 | ATOM 510 O TRP 65 0.555 17.572 -12.085 1.00 0.00 O 511 | ATOM 511 CB TRP 65 1.057 19.670 -9.617 1.00 0.00 C 512 | ATOM 512 CG TRP 65 1.461 19.638 -8.184 1.00 0.00 C 513 | ATOM 513 CD1 TRP 65 2.088 20.629 -7.489 1.00 0.00 C 514 | ATOM 514 CD2 TRP 65 1.253 18.568 -7.258 1.00 0.00 C 515 | ATOM 515 NE1 TRP 65 2.289 20.243 -6.186 1.00 0.00 N 516 | ATOM 516 CE2 TRP 65 1.782 18.982 -6.016 1.00 0.00 C 517 | ATOM 517 CE3 TRP 65 0.676 17.295 -7.358 1.00 0.00 C 518 | ATOM 518 CZ2 TRP 65 1.746 18.173 -4.879 1.00 0.00 C 519 | ATOM 519 CZ3 TRP 65 0.643 16.485 -6.222 1.00 0.00 C 520 | ATOM 520 CH2 TRP 65 1.179 16.930 -5.002 1.00 0.00 C 521 | ATOM 521 N GLU 66 1.193 19.641 -12.733 1.00 0.00 N 522 | ATOM 522 CA GLU 66 0.523 19.589 -14.034 1.00 0.00 C 523 | ATOM 523 C GLU 66 1.092 18.464 -14.882 1.00 0.00 C 524 | ATOM 524 O GLU 66 0.340 17.677 -15.455 1.00 0.00 O 525 | ATOM 525 CB GLU 66 0.656 20.917 -14.788 1.00 0.00 C 526 | ATOM 526 CG GLU 66 -0.216 22.053 -14.256 1.00 0.00 C 527 | ATOM 527 CD GLU 66 -0.071 23.340 -15.066 1.00 0.00 C 528 | ATOM 528 OE1 GLU 66 0.536 23.303 -16.160 1.00 0.00 O 529 | ATOM 529 OE2 GLU 66 -0.573 24.392 -14.608 1.00 0.00 O 530 | ATOM 530 N GLN 67 2.421 18.395 -14.952 1.00 0.00 N 531 | ATOM 531 CA GLN 67 3.112 17.352 -15.720 1.00 0.00 C 532 | ATOM 532 C GLN 67 2.874 15.969 -15.117 1.00 0.00 C 533 | ATOM 533 O GLN 67 2.683 14.996 -15.847 1.00 0.00 O 534 | ATOM 534 CB GLN 67 4.611 17.642 -15.823 1.00 0.00 C 535 | ATOM 535 CG GLN 67 4.953 18.878 -16.654 1.00 0.00 C 536 | ATOM 536 CD GLN 67 4.447 18.790 -18.082 1.00 0.00 C 537 | ATOM 537 OE1 GLN 67 4.883 17.940 -18.860 1.00 0.00 O 538 | ATOM 538 NE2 GLN 67 3.521 19.672 -18.433 1.00 0.00 N 539 | ATOM 539 N HID 68 2.883 15.894 -13.787 1.00 0.00 N 540 | ATOM 540 CA HID 68 2.597 14.652 -13.073 1.00 0.00 C 541 | ATOM 541 C HID 68 1.216 14.136 -13.471 1.00 0.00 C 542 | ATOM 542 O HID 68 1.068 12.977 -13.858 1.00 0.00 O 543 | ATOM 543 CB HID 68 2.648 14.876 -11.556 1.00 0.00 C 544 | ATOM 544 CG HID 68 2.943 13.640 -10.762 1.00 0.00 C 545 | ATOM 545 ND1 HID 68 3.437 13.688 -9.476 1.00 0.00 N 546 | ATOM 546 CD2 HID 68 2.822 12.325 -11.069 1.00 0.00 C 547 | ATOM 547 CE1 HID 68 3.601 12.458 -9.021 1.00 0.00 C 548 | ATOM 548 NE2 HID 68 3.240 11.612 -9.970 1.00 0.00 N 549 | ATOM 549 N ALA 69 0.210 15.006 -13.388 1.00 0.00 N 550 | ATOM 550 CA ALA 69 -1.159 14.614 -13.718 1.00 0.00 C 551 | ATOM 551 C ALA 69 -1.354 14.302 -15.200 1.00 0.00 C 552 | ATOM 552 O ALA 69 -2.126 13.417 -15.549 1.00 0.00 O 553 | ATOM 553 CB ALA 69 -2.142 15.673 -13.263 1.00 0.00 C 554 | ATOM 554 N LYS 70 -0.662 15.043 -16.063 1.00 0.00 N 555 | ATOM 555 CA LYS 70 -0.753 14.841 -17.506 1.00 0.00 C 556 | ATOM 556 C LYS 70 -0.311 13.437 -17.912 1.00 0.00 C 557 | ATOM 557 O LYS 70 -1.019 12.742 -18.639 1.00 0.00 O 558 | ATOM 558 CB LYS 70 0.095 15.890 -18.225 1.00 0.00 C 559 | ATOM 559 CG LYS 70 0.042 15.836 -19.745 1.00 0.00 C 560 | ATOM 560 CD LYS 70 0.700 17.089 -20.301 1.00 0.00 C 561 | ATOM 561 CE LYS 70 0.603 17.161 -21.808 1.00 0.00 C 562 | ATOM 562 NZ LYS 70 1.821 16.602 -22.448 1.00 0.00 N 563 | ATOM 563 N TRP 71 0.846 13.019 -17.411 1.00 0.00 N 564 | ATOM 564 CA TRP 71 1.465 11.768 -17.841 1.00 0.00 C 565 | ATOM 565 C TRP 71 1.040 10.566 -17.002 1.00 0.00 C 566 | ATOM 566 O TRP 71 0.985 9.445 -17.501 1.00 0.00 O 567 | ATOM 567 CB TRP 71 2.991 11.916 -17.856 1.00 0.00 C 568 | ATOM 568 CG TRP 71 3.450 12.902 -18.900 1.00 0.00 C 569 | ATOM 569 CD1 TRP 71 3.918 14.167 -18.690 1.00 0.00 C 570 | ATOM 570 CD2 TRP 71 3.450 12.703 -20.317 1.00 0.00 C 571 | ATOM 571 NE1 TRP 71 4.225 14.766 -19.894 1.00 0.00 N 572 | ATOM 572 CE2 TRP 71 3.946 13.887 -20.907 1.00 0.00 C 573 | ATOM 573 CE3 TRP 71 3.086 11.634 -21.145 1.00 0.00 C 574 | ATOM 574 CZ2 TRP 71 4.079 14.036 -22.291 1.00 0.00 C 575 | ATOM 575 CZ3 TRP 71 3.224 11.781 -22.523 1.00 0.00 C 576 | ATOM 576 CH2 TRP 71 3.717 12.974 -23.076 1.00 0.00 C 577 | ATOM 577 N TYR 72 0.723 10.812 -15.733 1.00 0.00 N 578 | ATOM 578 CA TYR 72 0.404 9.743 -14.785 1.00 0.00 C 579 | ATOM 579 C TYR 72 -0.891 10.010 -13.995 1.00 0.00 C 580 | ATOM 580 O TYR 72 -0.876 10.043 -12.756 1.00 0.00 O 581 | ATOM 581 CB TYR 72 1.601 9.516 -13.845 1.00 0.00 C 582 | ATOM 582 CG TYR 72 2.896 9.253 -14.585 1.00 0.00 C 583 | ATOM 583 CD1 TYR 72 3.926 10.205 -14.609 1.00 0.00 C 584 | ATOM 584 CD2 TYR 72 3.084 8.064 -15.291 1.00 0.00 C 585 | ATOM 585 CE1 TYR 72 5.116 9.959 -15.308 1.00 0.00 C 586 | ATOM 586 CE2 TYR 72 4.260 7.815 -15.991 1.00 0.00 C 587 | ATOM 587 CZ TYR 72 5.270 8.763 -16.000 1.00 0.00 C 588 | ATOM 588 OH TYR 72 6.431 8.499 -16.693 1.00 0.00 O 589 | ATOM 589 N PRO 73 -2.028 10.174 -14.708 1.00 0.00 N 590 | ATOM 590 CA PRO 73 -3.288 10.547 -14.046 1.00 0.00 C 591 | ATOM 591 C PRO 73 -3.773 9.531 -13.011 1.00 0.00 C 592 | ATOM 592 O PRO 73 -4.580 9.877 -12.153 1.00 0.00 O 593 | ATOM 593 CB PRO 73 -4.287 10.651 -15.209 1.00 0.00 C 594 | ATOM 594 CG PRO 73 -3.683 9.829 -16.310 1.00 0.00 C 595 | ATOM 595 CD PRO 73 -2.204 10.034 -16.165 1.00 0.00 C 596 | ATOM 596 N GLY 74 -3.265 8.301 -13.085 1.00 0.00 N 597 | ATOM 597 CA GLY 74 -3.681 7.245 -12.167 1.00 0.00 C 598 | ATOM 598 C GLY 74 -2.886 7.195 -10.878 1.00 0.00 C 599 | ATOM 599 O GLY 74 -3.155 6.360 -10.011 1.00 0.00 O 600 | ATOM 600 N CYM 75 -1.909 8.087 -10.743 1.00 0.00 N 601 | ATOM 601 CA CYM 75 -1.074 8.123 -9.549 1.00 0.00 C 602 | ATOM 602 C CYM 75 -1.896 8.434 -8.310 1.00 0.00 C 603 | ATOM 603 O CYM 75 -2.600 9.446 -8.254 1.00 0.00 O 604 | ATOM 604 CB CYM 75 0.020 9.168 -9.692 1.00 0.00 C 605 | ATOM 605 SG CYM 75 1.024 9.302 -8.217 1.00 0.00 S 606 | ATOM 606 N LYS 76 -1.794 7.570 -7.307 1.00 0.00 N 607 | ATOM 607 CA LYS 76 -2.616 7.735 -6.122 1.00 0.00 C 608 | ATOM 608 C LYS 76 -2.075 8.783 -5.143 1.00 0.00 C 609 | ATOM 609 O LYS 76 -2.832 9.313 -4.334 1.00 0.00 O 610 | ATOM 610 CB LYS 76 -2.900 6.382 -5.458 1.00 0.00 C 611 | ATOM 611 CG LYS 76 -3.708 5.405 -6.354 1.00 0.00 C 612 | ATOM 612 CD LYS 76 -5.074 5.980 -6.745 1.00 0.00 C 613 | ATOM 613 CE LYS 76 -5.960 4.953 -7.437 1.00 0.00 C 614 | ATOM 614 NZ LYS 76 -5.559 4.706 -8.853 1.00 0.00 N 615 | ATOM 615 N TYR 77 -0.787 9.114 -5.235 1.00 0.00 N 616 | ATOM 616 CA TYR 77 -0.263 10.252 -4.464 1.00 0.00 C 617 | ATOM 617 C TYR 77 -0.925 11.533 -4.971 1.00 0.00 C 618 | ATOM 618 O TYR 77 -1.383 12.368 -4.193 1.00 0.00 O 619 | ATOM 619 CB TYR 77 1.264 10.360 -4.575 1.00 0.00 C 620 | ATOM 620 CG TYR 77 1.857 11.583 -3.894 1.00 0.00 C 621 | ATOM 621 CD1 TYR 77 2.001 11.634 -2.507 1.00 0.00 C 622 | ATOM 622 CD2 TYR 77 2.276 12.690 -4.638 1.00 0.00 C 623 | ATOM 623 CE1 TYR 77 2.550 12.762 -1.874 1.00 0.00 C 624 | ATOM 624 CE2 TYR 77 2.815 13.820 -4.015 1.00 0.00 C 625 | ATOM 625 CZ TYR 77 2.960 13.845 -2.641 1.00 0.00 C 626 | ATOM 626 OH TYR 77 3.496 14.963 -2.028 1.00 0.00 O 627 | ATOM 627 N LEU 78 -0.970 11.676 -6.290 1.00 0.00 N 628 | ATOM 628 CA LEU 78 -1.651 12.800 -6.908 1.00 0.00 C 629 | ATOM 629 C LEU 78 -3.123 12.866 -6.479 1.00 0.00 C 630 | ATOM 630 O LEU 78 -3.620 13.936 -6.115 1.00 0.00 O 631 | ATOM 631 CB LEU 78 -1.509 12.701 -8.429 1.00 0.00 C 632 | ATOM 632 CG LEU 78 -2.381 13.516 -9.375 1.00 0.00 C 633 | ATOM 633 CD1 LEU 78 -2.059 15.005 -9.328 1.00 0.00 C 634 | ATOM 634 CD2 LEU 78 -2.192 12.963 -10.778 1.00 0.00 C 635 | ATOM 635 N LEU 79 -3.817 11.727 -6.512 1.00 0.00 N 636 | ATOM 636 CA LEU 79 -5.223 11.674 -6.094 1.00 0.00 C 637 | ATOM 637 C LEU 79 -5.400 12.087 -4.628 1.00 0.00 C 638 | ATOM 638 O LEU 79 -6.326 12.828 -4.291 1.00 0.00 O 639 | ATOM 639 CB LEU 79 -5.812 10.276 -6.315 1.00 0.00 C 640 | ATOM 640 CG LEU 79 -7.340 10.143 -6.296 1.00 0.00 C 641 | ATOM 641 CD1 LEU 79 -7.981 10.849 -7.482 1.00 0.00 C 642 | ATOM 642 CD2 LEU 79 -7.745 8.665 -6.275 1.00 0.00 C 643 | ATOM 643 N GLU 80 -4.495 11.623 -3.772 1.00 0.00 N 644 | ATOM 644 CA GLU 80 -4.573 11.900 -2.337 1.00 0.00 C 645 | ATOM 645 C GLU 80 -4.300 13.365 -2.013 1.00 0.00 C 646 | ATOM 646 O GLU 80 -4.917 13.937 -1.114 1.00 0.00 O 647 | ATOM 647 CB GLU 80 -3.621 10.974 -1.565 1.00 0.00 C 648 | ATOM 648 CG GLU 80 -4.082 9.514 -1.558 1.00 0.00 C 649 | ATOM 649 CD GLU 80 -2.986 8.524 -1.175 1.00 0.00 C 650 | ATOM 650 OE1 GLU 80 -1.895 8.959 -0.749 1.00 0.00 O 651 | ATOM 651 OE2 GLU 80 -3.221 7.306 -1.310 1.00 0.00 O 652 | ATOM 652 N GLN 81 -3.380 13.967 -2.759 1.00 0.00 N 653 | ATOM 653 CA GLN 81 -2.967 15.333 -2.512 1.00 0.00 C 654 | ATOM 654 C GLN 81 -3.874 16.346 -3.202 1.00 0.00 C 655 | ATOM 655 O GLN 81 -4.469 17.204 -2.545 1.00 0.00 O 656 | ATOM 656 CB GLN 81 -1.508 15.532 -2.939 1.00 0.00 C 657 | ATOM 657 CG GLN 81 -0.958 16.924 -2.645 1.00 0.00 C 658 | ATOM 658 CD GLN 81 -1.198 17.375 -1.214 1.00 0.00 C 659 | ATOM 659 OE1 GLN 81 -1.212 18.689 -1.007 1.00 0.00 O 660 | ATOM 660 NE2 GLN 81 -1.363 16.555 -0.302 1.00 0.00 N 661 | ATOM 661 N LYS 82 -3.972 16.235 -4.523 1.00 0.00 N 662 | ATOM 662 CA LYS 82 -4.712 17.200 -5.340 1.00 0.00 C 663 | ATOM 663 C LYS 82 -6.193 16.878 -5.509 1.00 0.00 C 664 | ATOM 664 O LYS 82 -7.009 17.782 -5.660 1.00 0.00 O 665 | ATOM 665 CB LYS 82 -4.061 17.343 -6.720 1.00 0.00 C 666 | ATOM 666 CG LYS 82 -2.623 17.853 -6.689 1.00 0.00 C 667 | ATOM 667 CD LYS 82 -2.485 19.240 -6.074 1.00 0.00 C 668 | ATOM 668 CE LYS 82 -2.815 20.338 -7.073 1.00 0.00 C 669 | ATOM 669 NZ LYS 82 -2.256 21.653 -6.653 1.00 0.00 N 670 | ATOM 670 N GLY 83 -6.534 15.590 -5.500 1.00 0.00 N 671 | ATOM 671 CA GLY 83 -7.916 15.166 -5.714 1.00 0.00 C 672 | ATOM 672 C GLY 83 -8.265 14.979 -7.177 1.00 0.00 C 673 | ATOM 673 O GLY 83 -7.550 15.447 -8.069 1.00 0.00 O 674 | ATOM 674 N GLN 84 -9.385 14.309 -7.425 1.00 0.00 N 675 | ATOM 675 CA GLN 84 -9.755 13.937 -8.787 1.00 0.00 C 676 | ATOM 676 C GLN 84 -10.084 15.123 -9.691 1.00 0.00 C 677 | ATOM 677 O GLN 84 -9.785 15.087 -10.885 1.00 0.00 O 678 | ATOM 678 CB GLN 84 -10.919 12.947 -8.791 1.00 0.00 C 679 | ATOM 679 CG GLN 84 -11.087 12.262 -10.136 1.00 0.00 C 680 | ATOM 680 CD GLN 84 -12.398 11.527 -10.257 1.00 0.00 C 681 | ATOM 681 OE1 GLN 84 -12.857 10.892 -9.307 1.00 0.00 O 682 | ATOM 682 NE2 GLN 84 -13.004 11.594 -11.436 1.00 0.00 N 683 | ATOM 683 N GLU 85 -10.709 16.157 -9.129 1.00 0.00 N 684 | ATOM 684 CA GLU 85 -11.121 17.325 -9.909 1.00 0.00 C 685 | ATOM 685 C GLU 85 -9.912 17.988 -10.574 1.00 0.00 C 686 | ATOM 686 O GLU 85 -9.983 18.401 -11.739 1.00 0.00 O 687 | ATOM 687 CB GLU 85 -11.899 18.316 -9.029 1.00 0.00 C 688 | ATOM 688 CG GLU 85 -12.580 19.468 -9.777 1.00 0.00 C 689 | ATOM 689 CD GLU 85 -11.772 20.762 -9.778 1.00 0.00 C 690 | ATOM 690 OE1 GLU 85 -11.103 21.059 -8.761 1.00 0.00 O 691 | ATOM 691 OE2 GLU 85 -11.819 21.493 -10.795 1.00 0.00 O 692 | ATOM 692 N TYR 86 -8.802 18.065 -9.841 1.00 0.00 N 693 | ATOM 693 CA TYR 86 -7.550 18.573 -10.398 1.00 0.00 C 694 | ATOM 694 C TYR 86 -7.119 17.769 -11.633 1.00 0.00 C 695 | ATOM 695 O TYR 86 -6.756 18.347 -12.663 1.00 0.00 O 696 | ATOM 696 CB TYR 86 -6.432 18.563 -9.347 1.00 0.00 C 697 | ATOM 697 CG TYR 86 -5.114 19.081 -9.892 1.00 0.00 C 698 | ATOM 698 CD1 TYR 86 -4.871 20.454 -9.999 1.00 0.00 C 699 | ATOM 699 CD2 TYR 86 -4.119 18.197 -10.322 1.00 0.00 C 700 | ATOM 700 CE1 TYR 86 -3.666 20.932 -10.513 1.00 0.00 C 701 | ATOM 701 CE2 TYR 86 -2.913 18.666 -10.830 1.00 0.00 C 702 | ATOM 702 CZ TYR 86 -2.693 20.029 -10.925 1.00 0.00 C 703 | ATOM 703 OH TYR 86 -1.503 20.487 -11.440 1.00 0.00 O 704 | ATOM 704 N ILE 87 -7.157 16.442 -11.508 1.00 0.00 N 705 | ATOM 705 CA ILE 87 -6.797 15.537 -12.596 1.00 0.00 C 706 | ATOM 706 C ILE 87 -7.770 15.672 -13.768 1.00 0.00 C 707 | ATOM 707 O ILE 87 -7.338 15.778 -14.925 1.00 0.00 O 708 | ATOM 708 CB ILE 87 -6.724 14.063 -12.124 1.00 0.00 C 709 | ATOM 709 CG1 ILE 87 -5.721 13.926 -10.971 1.00 0.00 C 710 | ATOM 710 CG2 ILE 87 -6.335 13.150 -13.283 1.00 0.00 C 711 | ATOM 711 CD1 ILE 87 -5.890 12.679 -10.140 1.00 0.00 C 712 | ATOM 712 N ASN 88 -9.072 15.665 -13.469 1.00 0.00 N 713 | ATOM 713 CA ASN 88 -10.110 15.925 -14.476 1.00 0.00 C 714 | ATOM 714 C ASN 88 -9.819 17.167 -15.317 1.00 0.00 C 715 | ATOM 715 O ASN 88 -9.925 17.124 -16.542 1.00 0.00 O 716 | ATOM 716 CB ASN 88 -11.485 16.116 -13.828 1.00 0.00 C 717 | ATOM 717 CG ASN 88 -12.044 14.845 -13.201 1.00 0.00 C 718 | ATOM 718 OD1 ASN 88 -11.551 13.735 -13.421 1.00 0.00 O 719 | ATOM 719 ND2 ASN 88 -13.092 15.012 -12.410 1.00 0.00 N 720 | ATOM 720 N ASN 89 -9.467 18.268 -14.648 1.00 0.00 N 721 | ATOM 721 CA ASN 89 -9.235 19.544 -15.323 1.00 0.00 C 722 | ATOM 722 C ASN 89 -8.032 19.513 -16.262 1.00 0.00 C 723 | ATOM 723 O ASN 89 -8.067 20.102 -17.342 1.00 0.00 O 724 | ATOM 724 CB ASN 89 -9.102 20.688 -14.312 1.00 0.00 C 725 | ATOM 725 CG ASN 89 -8.990 22.045 -14.983 1.00 0.00 C 726 | ATOM 726 OD1 ASN 89 -9.942 22.527 -15.597 1.00 0.00 O 727 | ATOM 727 ND2 ASN 89 -7.821 22.666 -14.871 1.00 0.00 N 728 | ATOM 728 N ILE 90 -6.976 18.816 -15.857 1.00 0.00 N 729 | ATOM 729 CA ILE 90 -5.787 18.672 -16.701 1.00 0.00 C 730 | ATOM 730 C ILE 90 -6.121 17.889 -17.968 1.00 0.00 C 731 | ATOM 731 O ILE 90 -5.607 18.188 -19.047 1.00 0.00 O 732 | ATOM 732 CB ILE 90 -4.614 18.050 -15.908 1.00 0.00 C 733 | ATOM 733 CG1 ILE 90 -4.051 19.111 -14.961 1.00 0.00 C 734 | ATOM 734 CG2 ILE 90 -3.516 17.503 -16.837 1.00 0.00 C 735 | ATOM 735 CD1 ILE 90 -3.096 18.594 -13.969 1.00 0.00 C 736 | ATOM 736 N HIE 91 -7.012 16.913 -17.836 1.00 0.00 N 737 | ATOM 737 CA HIE 91 -7.393 16.065 -18.962 1.00 0.00 C 738 | ATOM 738 C HIE 91 -8.693 16.485 -19.638 1.00 0.00 C 739 | ATOM 739 O HIE 91 -9.302 15.700 -20.359 1.00 0.00 O 740 | ATOM 740 CB HIE 91 -7.440 14.603 -18.523 1.00 0.00 C 741 | ATOM 741 CG HIE 91 -6.085 14.004 -18.348 1.00 0.00 C 742 | ATOM 742 ND1 HIE 91 -5.255 13.407 -19.235 1.00 0.00 N 743 | ATOM 743 CD2 HIE 91 -5.407 14.037 -17.150 1.00 0.00 C 744 | ATOM 744 CE1 HIE 91 -4.111 13.071 -18.555 1.00 0.00 C 745 | ATOM 745 NE2 HIE 91 -4.230 13.458 -17.300 1.00 0.00 N 746 | ATOM 746 N LEU 92 -9.096 17.733 -19.425 1.00 0.00 N 747 | ATOM 747 CA LEU 92 -10.388 18.219 -19.909 1.00 0.00 C 748 | ATOM 748 C LEU 92 -10.491 18.262 -21.441 1.00 0.00 C 749 | ATOM 749 O LEU 92 -11.539 17.930 -21.999 1.00 0.00 O 750 | ATOM 750 CB LEU 92 -10.710 19.586 -19.288 1.00 0.00 C 751 | ATOM 751 CG LEU 92 -12.055 20.267 -19.569 1.00 0.00 C 752 | ATOM 752 CD1 LEU 92 -12.553 21.021 -18.348 1.00 0.00 C 753 | ATOM 753 CD2 LEU 92 -11.942 21.209 -20.763 1.00 0.00 C 754 | ATOM 754 N THR 93 -9.405 18.658 -22.105 1.00 0.00 N 755 | ATOM 755 CA THR 93 -9.410 18.898 -23.557 1.00 0.00 C 756 | ATOM 756 C THR 93 -9.460 17.609 -24.396 1.00 0.00 C 757 | ATOM 757 O THR 93 -9.821 17.642 -25.576 1.00 0.00 O 758 | ATOM 758 CB THR 93 -8.210 19.788 -23.992 1.00 0.00 C 759 | ATOM 759 OG1 THR 93 -8.051 20.868 -23.064 1.00 0.00 O 760 | ATOM 760 CG2 THR 93 -8.433 20.368 -25.381 1.00 0.00 C 761 | ATOM 761 N HIE 94 -9.106 16.482 -23.786 1.00 0.00 N 762 | ATOM 762 CA HIE 94 -9.190 15.184 -24.458 1.00 0.00 C 763 | ATOM 763 C HIE 94 -9.961 14.162 -23.620 1.00 0.00 C 764 | ATOM 764 O HIE 94 -10.151 13.016 -24.034 1.00 0.00 O 765 | ATOM 765 CB HIE 94 -7.793 14.659 -24.822 1.00 0.00 C 766 | ATOM 766 CG HIE 94 -6.852 14.564 -23.659 1.00 0.00 C 767 | ATOM 767 ND1 HIE 94 -5.628 15.197 -23.641 1.00 0.00 N 768 | ATOM 768 CD2 HIE 94 -6.955 13.911 -22.477 1.00 0.00 C 769 | ATOM 769 CE1 HIE 94 -5.016 14.937 -22.500 1.00 0.00 C 770 | ATOM 770 NE2 HIE 94 -5.799 14.156 -21.777 1.00 0.00 N 771 | ATOM 771 N ARG 97 -20.915 16.251 -10.693 1.00 0.00 N 772 | ATOM 772 CA ARG 97 -20.321 17.241 -11.606 1.00 0.00 C 773 | ATOM 773 C ARG 97 -21.258 17.619 -12.758 1.00 0.00 C 774 | ATOM 774 O ARG 97 -21.290 18.779 -13.174 1.00 0.00 O 775 | ATOM 775 CB ARG 97 -18.978 16.757 -12.174 1.00 0.00 C 776 | ATOM 776 CG ARG 97 -17.911 16.387 -11.137 1.00 0.00 C 777 | ATOM 777 CD ARG 97 -17.216 17.578 -10.496 1.00 0.00 C 778 | ATOM 778 NE ARG 97 -16.227 17.123 -9.517 1.00 0.00 N 779 | ATOM 779 CZ ARG 97 -15.728 17.864 -8.529 1.00 0.00 C 780 | ATOM 780 NH1 ARG 97 -16.106 19.126 -8.365 1.00 0.00 N 781 | ATOM 781 NH2 ARG 97 -14.845 17.333 -7.693 1.00 0.00 N 782 | ATOM 782 N TYR 116 -18.468 0.471 -30.437 1.00 0.00 N 783 | ATOM 783 CA TYR 116 -17.273 0.270 -29.613 1.00 0.00 C 784 | ATOM 784 C TYR 116 -17.338 -0.940 -28.683 1.00 0.00 C 785 | ATOM 785 O TYR 116 -18.368 -1.600 -28.591 1.00 0.00 O 786 | ATOM 786 CB TYR 116 -16.908 1.571 -28.890 1.00 0.00 C 787 | ATOM 787 CG TYR 116 -16.769 2.709 -29.874 1.00 0.00 C 788 | ATOM 788 CD1 TYR 116 -17.769 3.673 -29.998 1.00 0.00 C 789 | ATOM 789 CD2 TYR 116 -15.663 2.788 -30.722 1.00 0.00 C 790 | ATOM 790 CE1 TYR 116 -17.656 4.705 -30.921 1.00 0.00 C 791 | ATOM 791 CE2 TYR 116 -15.544 3.813 -31.654 1.00 0.00 C 792 | ATOM 792 CZ TYR 116 -16.543 4.767 -31.743 1.00 0.00 C 793 | ATOM 793 OH TYR 116 -16.433 5.785 -32.663 1.00 0.00 O 794 | ATOM 794 N SER 117 -16.219 -1.219 -28.013 1.00 0.00 N 795 | ATOM 795 CA SER 117 -15.927 -2.540 -27.446 1.00 0.00 C 796 | ATOM 796 C SER 117 -16.789 -2.985 -26.264 1.00 0.00 C 797 | ATOM 797 O SER 117 -16.952 -4.183 -26.034 1.00 0.00 O 798 | ATOM 798 CB SER 117 -14.444 -2.624 -27.062 1.00 0.00 C 799 | ATOM 799 OG SER 117 -13.621 -2.286 -28.164 1.00 0.00 O 800 | ATOM 800 N VAL 118 -17.312 -2.014 -25.518 1.00 0.00 N 801 | ATOM 801 CA VAL 118 -18.175 -2.260 -24.364 1.00 0.00 C 802 | ATOM 802 C VAL 118 -19.534 -1.632 -24.665 1.00 0.00 C 803 | ATOM 803 O VAL 118 -19.598 -0.467 -25.052 1.00 0.00 O 804 | ATOM 804 CB VAL 118 -17.562 -1.641 -23.073 1.00 0.00 C 805 | ATOM 805 CG1 VAL 118 -18.487 -1.833 -21.870 1.00 0.00 C 806 | ATOM 806 CG2 VAL 118 -16.193 -2.249 -22.788 1.00 0.00 C 807 | ATOM 807 N LEU 123 -21.898 0.551 -19.676 1.00 0.00 N 808 | ATOM 808 CA LEU 123 -21.234 1.827 -19.391 1.00 0.00 C 809 | ATOM 809 C LEU 123 -22.171 2.778 -18.647 1.00 0.00 C 810 | ATOM 810 O LEU 123 -21.789 3.364 -17.627 1.00 0.00 O 811 | ATOM 811 CB LEU 123 -20.692 2.471 -20.680 1.00 0.00 C 812 | ATOM 812 CG LEU 123 -19.488 1.754 -21.307 1.00 0.00 C 813 | ATOM 813 CD1 LEU 123 -19.370 2.088 -22.788 1.00 0.00 C 814 | ATOM 814 CD2 LEU 123 -18.198 2.098 -20.555 1.00 0.00 C 815 | ATOM 815 N PHE 128 -21.414 6.235 -16.606 1.00 0.00 N 816 | ATOM 816 CA PHE 128 -20.800 6.848 -17.793 1.00 0.00 C 817 | ATOM 817 C PHE 128 -21.794 7.268 -18.878 1.00 0.00 C 818 | ATOM 818 O PHE 128 -22.807 6.600 -19.116 1.00 0.00 O 819 | ATOM 819 CB PHE 128 -19.755 5.911 -18.414 1.00 0.00 C 820 | ATOM 820 CG PHE 128 -18.608 5.590 -17.505 1.00 0.00 C 821 | ATOM 821 CD1 PHE 128 -17.610 6.534 -17.257 1.00 0.00 C 822 | ATOM 822 CD2 PHE 128 -18.521 4.341 -16.897 1.00 0.00 C 823 | ATOM 823 CE1 PHE 128 -16.543 6.235 -16.413 1.00 0.00 C 824 | ATOM 824 CE2 PHE 128 -17.464 4.035 -16.054 1.00 0.00 C 825 | ATOM 825 CZ PHE 128 -16.470 4.985 -15.811 1.00 0.00 C 826 | ATOM 826 N LEU 131 -19.407 11.089 -25.052 1.00 0.00 N 827 | ATOM 827 CA LEU 131 -19.054 12.448 -25.446 1.00 0.00 C 828 | ATOM 828 C LEU 131 -19.123 12.678 -26.958 1.00 0.00 C 829 | ATOM 829 O LEU 131 -18.889 13.789 -27.432 1.00 0.00 O 830 | ATOM 830 CB LEU 131 -17.677 12.815 -24.882 1.00 0.00 C 831 | ATOM 831 CG LEU 131 -17.591 12.780 -23.348 1.00 0.00 C 832 | ATOM 832 CD1 LEU 131 -16.184 13.105 -22.880 1.00 0.00 C 833 | ATOM 833 CD2 LEU 131 -18.601 13.738 -22.718 1.00 0.00 C 834 | ATOM 834 N GLU 133 -17.278 11.245 -29.376 1.00 0.00 N 835 | ATOM 835 CA GLU 133 -15.977 11.227 -30.018 1.00 0.00 C 836 | ATOM 836 C GLU 133 -15.323 9.887 -29.731 1.00 0.00 C 837 | ATOM 837 O GLU 133 -14.784 9.672 -28.646 1.00 0.00 O 838 | ATOM 838 CB GLU 133 -15.111 12.373 -29.492 1.00 0.00 C 839 | ATOM 839 CG GLU 133 -13.813 12.579 -30.253 1.00 0.00 C 840 | ATOM 840 CD GLU 133 -12.946 13.666 -29.644 1.00 0.00 C 841 | ATOM 841 OE1 GLU 133 -13.499 14.616 -29.041 1.00 0.00 O 842 | ATOM 842 OE2 GLU 133 -11.705 13.568 -29.767 1.00 0.00 O 843 | ATOM 843 N GLY 134 -15.380 8.983 -30.703 1.00 0.00 N 844 | ATOM 844 CA GLY 134 -14.920 7.613 -30.485 1.00 0.00 C 845 | ATOM 845 C GLY 134 -15.660 6.996 -29.306 1.00 0.00 C 846 | ATOM 846 O GLY 134 -16.861 7.241 -29.124 1.00 0.00 O 847 | ATOM 847 N ASP 135 -14.944 6.217 -28.498 1.00 0.00 N 848 | ATOM 848 CA ASP 135 -15.540 5.557 -27.331 1.00 0.00 C 849 | ATOM 849 C ASP 135 -15.406 6.353 -26.027 1.00 0.00 C 850 | ATOM 850 O ASP 135 -15.634 5.822 -24.936 1.00 0.00 O 851 | ATOM 851 CB ASP 135 -14.987 4.127 -27.164 1.00 0.00 C 852 | ATOM 852 CG ASP 135 -13.542 4.085 -26.663 1.00 0.00 C 853 | ATOM 853 OD1 ASP 135 -12.873 5.140 -26.527 1.00 0.00 O 854 | ATOM 854 OD2 ASP 135 -13.071 2.960 -26.397 1.00 0.00 O 855 | ATOM 855 N LYS 136 -15.031 7.624 -26.154 1.00 0.00 N 856 | ATOM 856 CA LYS 136 -14.813 8.502 -25.009 1.00 0.00 C 857 | ATOM 857 C LYS 136 -16.071 8.635 -24.147 1.00 0.00 C 858 | ATOM 858 O LYS 136 -17.130 9.046 -24.633 1.00 0.00 O 859 | ATOM 859 CB LYS 136 -14.369 9.882 -25.496 1.00 0.00 C 860 | ATOM 860 CG LYS 136 -13.510 10.644 -24.516 1.00 0.00 C 861 | ATOM 861 CD LYS 136 -13.386 12.122 -24.879 1.00 0.00 C 862 | ATOM 862 CE LYS 136 -12.626 12.350 -26.180 1.00 0.00 C 863 | ATOM 863 NZ LYS 136 -12.435 13.814 -26.427 1.00 0.00 N 864 | ATOM 864 N VAL 137 -15.944 8.272 -22.872 1.00 0.00 N 865 | ATOM 865 CA VAL 137 -17.026 8.421 -21.897 1.00 0.00 C 866 | ATOM 866 C VAL 137 -16.564 9.171 -20.647 1.00 0.00 C 867 | ATOM 867 O VAL 137 -15.361 9.348 -20.426 1.00 0.00 O 868 | ATOM 868 CB VAL 137 -17.666 7.056 -21.483 1.00 0.00 C 869 | ATOM 869 CG1 VAL 137 -18.336 6.373 -22.675 1.00 0.00 C 870 | ATOM 870 CG2 VAL 137 -16.641 6.137 -20.822 1.00 0.00 C 871 | ATOM 871 N LYS 138 -17.531 9.594 -19.833 1.00 0.00 N 872 | ATOM 872 CA LYS 138 -17.277 10.365 -18.623 1.00 0.00 C 873 | ATOM 873 C LYS 138 -18.371 10.042 -17.602 1.00 0.00 C 874 | ATOM 874 O LYS 138 -19.534 9.854 -17.967 1.00 0.00 O 875 | ATOM 875 CB LYS 138 -17.314 11.854 -18.970 1.00 0.00 C 876 | ATOM 876 CG LYS 138 -16.680 12.789 -17.975 1.00 0.00 C 877 | ATOM 877 CD LYS 138 -17.154 14.200 -18.287 1.00 0.00 C 878 | ATOM 878 CE LYS 138 -16.066 15.232 -18.122 1.00 0.00 C 879 | ATOM 879 NZ LYS 138 -14.952 15.056 -19.097 1.00 0.00 N 880 | ATOM 880 N CYM 139 -18.004 9.984 -16.326 1.00 0.00 N 881 | ATOM 881 CA CYM 139 -18.994 9.752 -15.278 1.00 0.00 C 882 | ATOM 882 C CYM 139 -19.681 11.051 -14.857 1.00 0.00 C 883 | ATOM 883 O CYM 139 -19.021 12.074 -14.662 1.00 0.00 O 884 | ATOM 884 CB CYM 139 -18.345 9.079 -14.084 1.00 0.00 C 885 | ATOM 885 SG CYM 139 -19.378 8.945 -12.613 1.00 0.00 S 886 | ATOM 886 N CYM 142 -18.462 11.920 -10.608 1.00 0.00 N 887 | ATOM 887 CA CYM 142 -17.086 12.337 -10.310 1.00 0.00 C 888 | ATOM 888 C CYM 142 -16.446 13.186 -11.417 1.00 0.00 C 889 | ATOM 889 O CYM 142 -15.456 13.880 -11.174 1.00 0.00 O 890 | ATOM 890 CB CYM 142 -16.204 11.123 -9.989 1.00 0.00 C 891 | ATOM 891 SG CYM 142 -15.967 9.969 -11.360 1.00 0.00 S 892 | ATOM 892 N GLY 143 -17.012 13.131 -12.622 1.00 0.00 N 893 | ATOM 893 CA GLY 143 -16.479 13.873 -13.771 1.00 0.00 C 894 | ATOM 894 C GLY 143 -15.299 13.195 -14.456 1.00 0.00 C 895 | ATOM 895 O GLY 143 -14.687 13.765 -15.359 1.00 0.00 O 896 | ATOM 896 N GLY 144 -14.976 11.981 -14.019 1.00 0.00 N 897 | ATOM 897 CA GLY 144 -13.852 11.232 -14.570 1.00 0.00 C 898 | ATOM 898 C GLY 144 -14.115 10.670 -15.952 1.00 0.00 C 899 | ATOM 899 O GLY 144 -15.101 9.953 -16.164 1.00 0.00 O 900 | ATOM 900 N GLY 145 -13.216 10.980 -16.884 1.00 0.00 N 901 | ATOM 901 CA GLY 145 -13.305 10.469 -18.251 1.00 0.00 C 902 | ATOM 902 C GLY 145 -12.435 9.248 -18.498 1.00 0.00 C 903 | ATOM 903 O GLY 145 -11.370 9.102 -17.890 1.00 0.00 O 904 | ATOM 904 N LEU 146 -12.894 8.367 -19.387 1.00 0.00 N 905 | ATOM 905 CA LEU 146 -12.110 7.206 -19.823 1.00 0.00 C 906 | ATOM 906 C LEU 146 -12.311 6.942 -21.311 1.00 0.00 C 907 | ATOM 907 O LEU 146 -13.429 7.044 -21.832 1.00 0.00 O 908 | ATOM 908 CB LEU 146 -12.470 5.950 -19.020 1.00 0.00 C 909 | ATOM 909 CG LEU 146 -12.049 5.887 -17.544 1.00 0.00 C 910 | ATOM 910 CD1 LEU 146 -12.635 4.655 -16.850 1.00 0.00 C 911 | ATOM 911 CD2 LEU 146 -10.525 5.944 -17.382 1.00 0.00 C 912 | ATOM 912 N THR 147 -11.219 6.589 -21.979 1.00 0.00 N 913 | ATOM 913 CA THR 147 -11.237 6.323 -23.411 1.00 0.00 C 914 | ATOM 914 C THR 147 -10.468 5.042 -23.739 1.00 0.00 C 915 | ATOM 915 O THR 147 -9.736 4.523 -22.893 1.00 0.00 O 916 | ATOM 916 CB THR 147 -10.647 7.520 -24.199 1.00 0.00 C 917 | ATOM 917 OG1 THR 147 -10.989 7.400 -25.584 1.00 0.00 O 918 | ATOM 918 CG2 THR 147 -9.125 7.587 -24.056 1.00 0.00 C 919 | ATOM 919 N ASP 148 -10.646 4.545 -24.966 1.00 0.00 N 920 | ATOM 920 CA ASP 148 -9.897 3.391 -25.483 1.00 0.00 C 921 | ATOM 921 C ASP 148 -10.109 2.155 -24.605 1.00 0.00 C 922 | ATOM 922 O ASP 148 -9.167 1.575 -24.051 1.00 0.00 O 923 | ATOM 923 CB ASP 148 -8.411 3.734 -25.684 1.00 0.00 C 924 | ATOM 924 CG ASP 148 -8.196 4.832 -26.730 1.00 0.00 C 925 | ATOM 925 OD1 ASP 148 -9.104 5.069 -27.555 1.00 0.00 O 926 | ATOM 926 OD2 ASP 148 -7.119 5.461 -26.734 1.00 0.00 O 927 | ATOM 927 N TRP 149 -11.377 1.776 -24.487 1.00 0.00 N 928 | ATOM 928 CA TRP 149 -11.802 0.628 -23.694 1.00 0.00 C 929 | ATOM 929 C TRP 149 -11.563 -0.674 -24.438 1.00 0.00 C 930 | ATOM 930 O TRP 149 -11.783 -0.753 -25.649 1.00 0.00 O 931 | ATOM 931 CB TRP 149 -13.293 0.740 -23.406 1.00 0.00 C 932 | ATOM 932 CG TRP 149 -13.672 1.810 -22.442 1.00 0.00 C 933 | ATOM 933 CD1 TRP 149 -13.701 3.159 -22.670 1.00 0.00 C 934 | ATOM 934 CD2 TRP 149 -14.114 1.620 -21.099 1.00 0.00 C 935 | ATOM 935 NE1 TRP 149 -14.127 3.822 -21.538 1.00 0.00 N 936 | ATOM 936 CE2 TRP 149 -14.390 2.899 -20.562 1.00 0.00 C 937 | ATOM 937 CE3 TRP 149 -14.308 0.490 -20.293 1.00 0.00 C 938 | ATOM 938 CZ2 TRP 149 -14.841 3.079 -19.249 1.00 0.00 C 939 | ATOM 939 CZ3 TRP 149 -14.756 0.673 -18.989 1.00 0.00 C 940 | ATOM 940 CH2 TRP 149 -15.019 1.957 -18.482 1.00 0.00 C 941 | ATOM 941 N LYS 150 -11.127 -1.698 -23.709 1.00 0.00 N 942 | ATOM 942 CA LYS 150 -10.939 -3.025 -24.284 1.00 0.00 C 943 | ATOM 943 C LYS 150 -12.167 -3.887 -23.991 1.00 0.00 C 944 | ATOM 944 O LYS 150 -12.849 -3.668 -22.983 1.00 0.00 O 945 | ATOM 945 CB LYS 150 -9.665 -3.676 -23.725 1.00 0.00 C 946 | ATOM 946 CG LYS 150 -8.405 -2.800 -23.825 1.00 0.00 C 947 | ATOM 947 CD LYS 150 -8.069 -2.441 -25.270 1.00 0.00 C 948 | ATOM 948 CE LYS 150 -6.820 -1.567 -25.366 1.00 0.00 C 949 | ATOM 949 NZ LYS 150 -7.112 -0.123 -25.132 1.00 0.00 N 950 | ATOM 950 N PRO 151 -12.467 -4.867 -24.867 1.00 0.00 N 951 | ATOM 951 CA PRO 151 -13.683 -5.674 -24.671 1.00 0.00 C 952 | ATOM 952 C PRO 151 -13.703 -6.529 -23.398 1.00 0.00 C 953 | ATOM 953 O PRO 151 -14.778 -6.971 -22.970 1.00 0.00 O 954 | ATOM 954 CB PRO 151 -13.717 -6.567 -25.917 1.00 0.00 C 955 | ATOM 955 CG PRO 151 -12.315 -6.637 -26.366 1.00 0.00 C 956 | ATOM 956 CD PRO 151 -11.736 -5.278 -26.078 1.00 0.00 C 957 | ATOM 957 N SER 152 -12.532 -6.752 -22.806 1.00 0.00 N 958 | ATOM 958 CA SER 152 -12.404 -7.545 -21.577 1.00 0.00 C 959 | ATOM 959 C SER 152 -12.674 -6.725 -20.318 1.00 0.00 C 960 | ATOM 960 O SER 152 -12.779 -7.279 -19.219 1.00 0.00 O 961 | ATOM 961 CB SER 152 -11.000 -8.146 -21.489 1.00 0.00 C 962 | ATOM 962 OG SER 152 -10.015 -7.125 -21.446 1.00 0.00 O 963 | ATOM 963 N GLU 153 -12.795 -5.413 -20.479 1.00 0.00 N 964 | ATOM 964 CA GLU 153 -12.847 -4.510 -19.333 1.00 0.00 C 965 | ATOM 965 C GLU 153 -14.250 -4.268 -18.796 1.00 0.00 C 966 | ATOM 966 O GLU 153 -15.190 -4.003 -19.553 1.00 0.00 O 967 | ATOM 967 CB GLU 153 -12.138 -3.195 -19.662 1.00 0.00 C 968 | ATOM 968 CG GLU 153 -10.680 -3.416 -20.026 1.00 0.00 C 969 | ATOM 969 CD GLU 153 -9.925 -2.142 -20.311 1.00 0.00 C 970 | ATOM 970 OE1 GLU 153 -10.502 -1.215 -20.921 1.00 0.00 O 971 | ATOM 971 OE2 GLU 153 -8.735 -2.082 -19.939 1.00 0.00 O 972 | ATOM 972 N ASP 154 -14.379 -4.386 -17.477 1.00 0.00 N 973 | ATOM 973 CA ASP 154 -15.638 -4.139 -16.793 1.00 0.00 C 974 | ATOM 974 C ASP 154 -15.685 -2.673 -16.383 1.00 0.00 C 975 | ATOM 975 O ASP 154 -14.766 -2.196 -15.713 1.00 0.00 O 976 | ATOM 976 CB ASP 154 -15.774 -5.055 -15.573 1.00 0.00 C 977 | ATOM 977 CG ASP 154 -17.101 -4.887 -14.861 1.00 0.00 C 978 | ATOM 978 OD1 ASP 154 -17.190 -4.027 -13.962 1.00 0.00 O 979 | ATOM 979 OD2 ASP 154 -18.057 -5.619 -15.193 1.00 0.00 O 980 | ATOM 980 N PRO 155 -16.739 -1.945 -16.807 1.00 0.00 N 981 | ATOM 981 CA PRO 155 -16.883 -0.530 -16.468 1.00 0.00 C 982 | ATOM 982 C PRO 155 -16.794 -0.216 -14.967 1.00 0.00 C 983 | ATOM 983 O PRO 155 -16.167 0.774 -14.593 1.00 0.00 O 984 | ATOM 984 CB PRO 155 -18.262 -0.171 -17.042 1.00 0.00 C 985 | ATOM 985 CG PRO 155 -18.425 -1.107 -18.182 1.00 0.00 C 986 | ATOM 986 CD PRO 155 -17.836 -2.400 -17.682 1.00 0.00 C 987 | ATOM 987 N TRP 156 -17.382 -1.059 -14.118 1.00 0.00 N 988 | ATOM 988 CA TRP 156 -17.307 -0.842 -12.670 1.00 0.00 C 989 | ATOM 989 C TRP 156 -15.890 -1.009 -12.112 1.00 0.00 C 990 | ATOM 990 O TRP 156 -15.475 -0.254 -11.235 1.00 0.00 O 991 | ATOM 991 CB TRP 156 -18.277 -1.762 -11.920 1.00 0.00 C 992 | ATOM 992 CG TRP 156 -19.683 -1.232 -11.791 1.00 0.00 C 993 | ATOM 993 CD1 TRP 156 -20.837 -1.896 -12.093 1.00 0.00 C 994 | ATOM 994 CD2 TRP 156 -20.079 0.061 -11.306 1.00 0.00 C 995 | ATOM 995 NE1 TRP 156 -21.926 -1.097 -11.832 1.00 0.00 N 996 | ATOM 996 CE2 TRP 156 -21.489 0.109 -11.350 1.00 0.00 C 997 | ATOM 997 CE3 TRP 156 -19.378 1.188 -10.853 1.00 0.00 C 998 | ATOM 998 CZ2 TRP 156 -22.217 1.238 -10.947 1.00 0.00 C 999 | ATOM 999 CZ3 TRP 156 -20.104 2.313 -10.450 1.00 0.00 C 1000 | ATOM 1000 CH2 TRP 156 -21.506 2.324 -10.502 1.00 0.00 C 1001 | ATOM 1001 N GLU 157 -15.162 -2.001 -12.624 1.00 0.00 N 1002 | ATOM 1002 CA GLU 157 -13.786 -2.257 -12.194 1.00 0.00 C 1003 | ATOM 1003 C GLU 157 -12.860 -1.110 -12.586 1.00 0.00 C 1004 | ATOM 1004 O GLU 157 -12.027 -0.681 -11.787 1.00 0.00 O 1005 | ATOM 1005 CB GLU 157 -13.274 -3.587 -12.760 1.00 0.00 C 1006 | ATOM 1006 CG GLU 157 -13.995 -4.811 -12.193 1.00 0.00 C 1007 | ATOM 1007 CD GLU 157 -13.495 -6.130 -12.766 1.00 0.00 C 1008 | ATOM 1008 OE1 GLU 157 -12.588 -6.119 -13.627 1.00 0.00 O 1009 | ATOM 1009 OE2 GLU 157 -14.015 -7.186 -12.346 1.00 0.00 O 1010 | ATOM 1010 N GLN 158 -13.013 -0.623 -13.816 1.00 0.00 N 1011 | ATOM 1011 CA GLN 158 -12.260 0.536 -14.294 1.00 0.00 C 1012 | ATOM 1012 C GLN 158 -12.610 1.803 -13.506 1.00 0.00 C 1013 | ATOM 1013 O GLN 158 -11.723 2.586 -13.148 1.00 0.00 O 1014 | ATOM 1014 CB GLN 158 -12.505 0.755 -15.790 1.00 0.00 C 1015 | ATOM 1015 CG GLN 158 -11.819 -0.277 -16.694 1.00 0.00 C 1016 | ATOM 1016 CD GLN 158 -10.311 -0.142 -16.683 1.00 0.00 C 1017 | ATOM 1017 OE1 GLN 158 -9.767 0.917 -16.994 1.00 0.00 O 1018 | ATOM 1018 NE2 GLN 158 -9.627 -1.216 -16.317 1.00 0.00 N 1019 | ATOM 1019 N HIZ 159 -13.901 1.998 -13.245 1.00 0.00 N 1020 | ATOM 1020 CA HIZ 159 -14.374 3.147 -12.468 1.00 0.00 C 1021 | ATOM 1021 C HIZ 159 -13.687 3.187 -11.099 1.00 0.00 C 1022 | ATOM 1022 O HIZ 159 -13.208 4.234 -10.671 1.00 0.00 O 1023 | ATOM 1023 CB HIZ 159 -15.895 3.088 -12.290 1.00 0.00 C 1024 | ATOM 1024 CG HIZ 159 -16.538 4.426 -12.110 1.00 0.00 C 1025 | ATOM 1025 ND1 HIZ 159 -17.832 4.689 -12.510 1.00 0.00 N 1026 | ATOM 1026 CD2 HIZ 159 -16.063 5.583 -11.589 1.00 0.00 C 1027 | ATOM 1027 CE1 HIZ 159 -18.127 5.947 -12.235 1.00 0.00 C 1028 | ATOM 1028 NE2 HIZ 159 -17.067 6.514 -11.685 1.00 0.00 N 1029 | ATOM 1029 N ALA 160 -13.619 2.036 -10.435 1.00 0.00 N 1030 | ATOM 1030 CA ALA 160 -13.015 1.938 -9.105 1.00 0.00 C 1031 | ATOM 1031 C ALA 160 -11.490 2.017 -9.135 1.00 0.00 C 1032 | ATOM 1032 O ALA 160 -10.874 2.526 -8.198 1.00 0.00 O 1033 | ATOM 1033 CB ALA 160 -13.459 0.668 -8.420 1.00 0.00 C 1034 | ATOM 1034 N LYS 161 -10.887 1.494 -10.201 1.00 0.00 N 1035 | ATOM 1035 CA LYS 161 -9.431 1.532 -10.377 1.00 0.00 C 1036 | ATOM 1036 C LYS 161 -8.930 2.972 -10.479 1.00 0.00 C 1037 | ATOM 1037 O LYS 161 -8.008 3.370 -9.763 1.00 0.00 O 1038 | ATOM 1038 CB LYS 161 -9.031 0.724 -11.621 1.00 0.00 C 1039 | ATOM 1039 CG LYS 161 -7.569 0.823 -12.030 1.00 0.00 C 1040 | ATOM 1040 CD LYS 161 -7.382 0.357 -13.481 1.00 0.00 C 1041 | ATOM 1041 CE LYS 161 -5.929 0.462 -13.934 1.00 0.00 C 1042 | ATOM 1042 NZ LYS 161 -5.421 1.863 -13.920 1.00 0.00 N 1043 | ATOM 1043 N TRP 162 -9.562 3.750 -11.358 1.00 0.00 N 1044 | ATOM 1044 CA TRP 162 -9.125 5.109 -11.657 1.00 0.00 C 1045 | ATOM 1045 C TRP 162 -9.712 6.131 -10.699 1.00 0.00 C 1046 | ATOM 1046 O TRP 162 -9.033 7.092 -10.321 1.00 0.00 O 1047 | ATOM 1047 CB TRP 162 -9.514 5.494 -13.083 1.00 0.00 C 1048 | ATOM 1048 CG TRP 162 -8.780 4.735 -14.148 1.00 0.00 C 1049 | ATOM 1049 CD1 TRP 162 -9.231 3.647 -14.840 1.00 0.00 C 1050 | ATOM 1050 CD2 TRP 162 -7.472 5.025 -14.659 1.00 0.00 C 1051 | ATOM 1051 NE1 TRP 162 -8.279 3.230 -15.742 1.00 0.00 N 1052 | ATOM 1052 CE2 TRP 162 -7.192 4.062 -15.658 1.00 0.00 C 1053 | ATOM 1053 CE3 TRP 162 -6.507 6.002 -14.369 1.00 0.00 C 1054 | ATOM 1054 CZ2 TRP 162 -5.984 4.045 -16.369 1.00 0.00 C 1055 | ATOM 1055 CZ3 TRP 162 -5.308 5.986 -15.076 1.00 0.00 C 1056 | ATOM 1056 CH2 TRP 162 -5.058 5.011 -16.069 1.00 0.00 C 1057 | ATOM 1057 N TYR 163 -10.971 5.929 -10.313 1.00 0.00 N 1058 | ATOM 1058 CA TYR 163 -11.711 6.952 -9.577 1.00 0.00 C 1059 | ATOM 1059 C TYR 163 -12.398 6.411 -8.314 1.00 0.00 C 1060 | ATOM 1060 O TYR 163 -13.623 6.466 -8.196 1.00 0.00 O 1061 | ATOM 1061 CB TYR 163 -12.723 7.635 -10.510 1.00 0.00 C 1062 | ATOM 1062 CG TYR 163 -12.132 8.132 -11.827 1.00 0.00 C 1063 | ATOM 1063 CD1 TYR 163 -12.677 7.743 -13.053 1.00 0.00 C 1064 | ATOM 1064 CD2 TYR 163 -11.025 8.988 -11.840 1.00 0.00 C 1065 | ATOM 1065 CE1 TYR 163 -12.130 8.198 -14.264 1.00 0.00 C 1066 | ATOM 1066 CE2 TYR 163 -10.480 9.443 -13.029 1.00 0.00 C 1067 | ATOM 1067 CZ TYR 163 -11.035 9.051 -14.235 1.00 0.00 C 1068 | ATOM 1068 OH TYR 163 -10.481 9.520 -15.404 1.00 0.00 O 1069 | ATOM 1069 N PRO 164 -11.602 5.914 -7.350 1.00 0.00 N 1070 | ATOM 1070 CA PRO 164 -12.170 5.253 -6.174 1.00 0.00 C 1071 | ATOM 1071 C PRO 164 -12.929 6.181 -5.220 1.00 0.00 C 1072 | ATOM 1072 O PRO 164 -13.603 5.700 -4.312 1.00 0.00 O 1073 | ATOM 1073 CB PRO 164 -10.936 4.680 -5.478 1.00 0.00 C 1074 | ATOM 1074 CG PRO 164 -9.830 5.617 -5.863 1.00 0.00 C 1075 | ATOM 1075 CD PRO 164 -10.124 5.934 -7.298 1.00 0.00 C 1076 | ATOM 1076 N GLY 165 -12.803 7.491 -5.419 1.00 0.00 N 1077 | ATOM 1077 CA GLY 165 -13.491 8.468 -4.587 1.00 0.00 C 1078 | ATOM 1078 C GLY 165 -14.856 8.875 -5.103 1.00 0.00 C 1079 | ATOM 1079 O GLY 165 -15.521 9.718 -4.498 1.00 0.00 O 1080 | ATOM 1080 N ILE 181 -10.699 -3.896 -4.305 1.00 0.00 N 1081 | ATOM 1081 CA ILE 181 -9.995 -3.694 -5.576 1.00 0.00 C 1082 | ATOM 1082 C ILE 181 -8.592 -3.119 -5.338 1.00 0.00 C 1083 | ATOM 1083 O ILE 181 -7.630 -3.500 -6.010 1.00 0.00 O 1084 | ATOM 1084 CB ILE 181 -10.822 -2.801 -6.548 1.00 0.00 C 1085 | ATOM 1085 CG1 ILE 181 -11.882 -3.658 -7.255 1.00 0.00 C 1086 | ATOM 1086 CG2 ILE 181 -9.923 -2.074 -7.568 1.00 0.00 C 1087 | ATOM 1087 CD1 ILE 181 -12.789 -2.902 -8.185 1.00 0.00 C 1088 | ATOM 1088 N HIE 182 -8.486 -2.225 -4.361 1.00 0.00 N 1089 | ATOM 1089 CA HIE 182 -7.229 -1.535 -4.084 1.00 0.00 C 1090 | ATOM 1090 C HIE 182 -6.348 -2.202 -3.031 1.00 0.00 C 1091 | ATOM 1091 O HIE 182 -5.135 -1.977 -2.998 1.00 0.00 O 1092 | ATOM 1092 CB HIE 182 -7.502 -0.075 -3.745 1.00 0.00 C 1093 | ATOM 1093 CG HIE 182 -7.935 0.728 -4.928 1.00 0.00 C 1094 | ATOM 1094 ND1 HIE 182 -7.058 1.123 -5.916 1.00 0.00 N 1095 | ATOM 1095 CD2 HIE 182 -9.155 1.181 -5.303 1.00 0.00 C 1096 | ATOM 1096 CE1 HIE 182 -7.716 1.800 -6.841 1.00 0.00 C 1097 | ATOM 1097 NE2 HIE 182 -8.988 1.851 -6.492 1.00 0.00 N 1098 | ATOM 1098 N LEU 183 -6.958 -3.015 -2.176 1.00 0.00 N 1099 | ATOM 1099 CA LEU 183 -6.205 -3.831 -1.232 1.00 0.00 C 1100 | ATOM 1100 C LEU 183 -6.010 -5.214 -1.859 1.00 0.00 C 1101 | ATOM 1101 O LEU 183 -6.812 -6.129 -1.655 1.00 0.00 O 1102 | ATOM 1102 CB LEU 183 -6.912 -3.900 0.131 1.00 0.00 C 1103 | ATOM 1103 CG LEU 183 -7.292 -2.570 0.805 1.00 0.00 C 1104 | ATOM 1104 CD1 LEU 183 -8.183 -2.797 2.025 1.00 0.00 C 1105 | ATOM 1105 CD2 LEU 183 -6.070 -1.736 1.181 1.00 0.00 C 1106 | ATOM 1106 N THR 184 -4.944 -5.338 -2.647 1.00 0.00 N 1107 | ATOM 1107 CA THR 184 -4.654 -6.553 -3.416 1.00 0.00 C 1108 | ATOM 1108 C THR 184 -4.334 -7.770 -2.537 1.00 0.00 C 1109 | ATOM 1109 O THR 184 -4.062 -7.641 -1.340 1.00 0.00 O 1110 | ATOM 1110 CB THR 184 -3.511 -6.319 -4.442 1.00 0.00 C 1111 | ATOM 1111 OG1 THR 184 -3.416 -7.442 -5.328 1.00 0.00 O 1112 | ATOM 1112 CG2 THR 184 -2.164 -6.111 -3.744 1.00 0.00 C 1113 | ATOM 1113 ZN ZN 185 3.112 9.615 -9.217 1.00 0.00 ZN 1114 | ATOM 1114 ZN ZN 186 -17.667 8.393 -11.129 1.00 0.00 ZN 1115 | CONECT 1 2 1116 | CONECT 2 3 5 1117 | CONECT 3 4 4 7 1118 | CONECT 5 6 1119 | CONECT 7 8 1120 | CONECT 8 9 11 1121 | CONECT 9 10 17 1122 | CONECT 11 12 1123 | CONECT 12 13 14 1124 | CONECT 13 15 1125 | CONECT 14 16 1126 | CONECT 15 16 1127 | CONECT 17 18 1128 | CONECT 18 19 21 1129 | CONECT 19 20 20 25 1130 | CONECT 21 22 1131 | CONECT 22 23 1132 | CONECT 23 24 1133 | CONECT 25 26 1134 | CONECT 26 27 29 1135 | CONECT 27 28 28 33 1136 | CONECT 29 30 1137 | CONECT 30 31 32 1138 | CONECT 33 34 39 1139 | CONECT 34 35 37 1140 | CONECT 35 36 36 40 1141 | CONECT 37 38 1142 | CONECT 38 39 1143 | CONECT 40 41 1144 | CONECT 41 42 44 1145 | CONECT 42 43 43 51 1146 | CONECT 44 45 1147 | CONECT 45 46 1148 | CONECT 46 47 1149 | CONECT 47 48 1150 | CONECT 48 49 50 50 1151 | CONECT 51 52 1152 | CONECT 52 53 55 1153 | CONECT 53 54 54 59 1154 | CONECT 55 56 1155 | CONECT 56 57 57 58 1156 | CONECT 59 60 65 1157 | CONECT 60 61 63 1158 | CONECT 61 62 62 66 1159 | CONECT 63 64 1160 | CONECT 64 65 1161 | CONECT 66 67 1162 | CONECT 67 68 70 1163 | CONECT 68 69 69 72 1164 | CONECT 70 71 1165 | CONECT 72 73 1166 | CONECT 73 74 76 1167 | CONECT 74 75 75 80 1168 | CONECT 76 77 1169 | CONECT 77 78 1170 | CONECT 78 79 1171 | CONECT 80 81 1172 | CONECT 81 82 84 1173 | CONECT 82 83 83 85 1174 | CONECT 85 86 1175 | CONECT 86 87 89 1176 | CONECT 87 88 88 93 1177 | CONECT 89 90 1178 | CONECT 90 91 91 92 1179 | CONECT 93 94 1180 | CONECT 94 95 97 1181 | CONECT 95 96 96 105 1182 | CONECT 97 98 1183 | CONECT 98 99 99 100 1184 | CONECT 99 101 1185 | CONECT 100 102 102 1186 | CONECT 101 103 103 1187 | CONECT 102 103 1188 | CONECT 103 104 1189 | CONECT 105 106 1190 | CONECT 106 107 109 1191 | CONECT 107 108 108 114 1192 | CONECT 109 110 1193 | CONECT 110 111 1194 | CONECT 111 112 112 113 1195 | CONECT 114 115 1196 | CONECT 115 116 118 1197 | CONECT 116 117 117 119 1198 | CONECT 119 120 1199 | CONECT 120 121 123 1200 | CONECT 121 122 122 130 1201 | CONECT 123 124 1202 | CONECT 124 125 1203 | CONECT 125 126 1204 | CONECT 126 127 1205 | CONECT 127 128 129 129 1206 | CONECT 130 131 1207 | CONECT 131 132 134 1208 | CONECT 132 133 133 138 1209 | CONECT 134 135 136 1210 | CONECT 135 137 1211 | CONECT 138 139 1212 | CONECT 139 140 142 1213 | CONECT 140 141 141 149 1214 | CONECT 142 143 1215 | CONECT 143 144 144 145 1216 | CONECT 144 146 1217 | CONECT 145 147 147 1218 | CONECT 146 148 148 1219 | CONECT 147 148 1220 | CONECT 149 150 1221 | CONECT 150 151 153 1222 | CONECT 151 152 152 156 1223 | CONECT 153 154 155 1224 | CONECT 156 157 1225 | CONECT 157 158 160 1226 | CONECT 158 159 159 167 1227 | CONECT 160 161 1228 | CONECT 161 162 162 163 1229 | CONECT 162 164 1230 | CONECT 163 165 165 1231 | CONECT 164 166 166 1232 | CONECT 165 166 1233 | CONECT 167 168 1234 | CONECT 168 169 1235 | CONECT 169 170 170 171 1236 | CONECT 171 172 1237 | CONECT 172 173 175 1238 | CONECT 173 174 174 178 1239 | CONECT 175 176 177 1240 | CONECT 178 179 1241 | CONECT 179 180 182 1242 | CONECT 180 181 181 192 1243 | CONECT 182 183 1244 | CONECT 183 184 184 185 1245 | CONECT 184 186 1246 | CONECT 185 187 187 188 1247 | CONECT 186 187 1248 | CONECT 187 189 1249 | CONECT 188 190 190 1250 | CONECT 189 191 191 1251 | CONECT 190 191 1252 | CONECT 192 193 1253 | CONECT 193 194 196 1254 | CONECT 194 195 195 200 1255 | CONECT 196 197 198 1256 | CONECT 197 199 1257 | CONECT 200 201 1258 | CONECT 201 202 204 1259 | CONECT 202 203 203 212 1260 | CONECT 204 205 1261 | CONECT 205 206 206 207 1262 | CONECT 206 208 1263 | CONECT 207 209 209 1264 | CONECT 208 210 210 1265 | CONECT 209 210 1266 | CONECT 210 211 1267 | CONECT 212 213 1268 | CONECT 213 214 216 1269 | CONECT 214 215 215 218 1270 | CONECT 216 217 1271 | CONECT 218 219 1272 | CONECT 219 220 222 1273 | CONECT 220 221 221 225 1274 | CONECT 222 223 224 1275 | CONECT 225 226 1276 | CONECT 226 227 229 1277 | CONECT 227 228 228 233 1278 | CONECT 229 230 1279 | CONECT 230 231 231 232 1280 | CONECT 233 234 1281 | CONECT 234 235 237 1282 | CONECT 235 236 236 242 1283 | CONECT 237 238 1284 | CONECT 238 239 1285 | CONECT 239 240 1286 | CONECT 240 241 1287 | CONECT 242 243 1288 | CONECT 243 244 246 1289 | CONECT 244 245 245 251 1290 | CONECT 246 247 1291 | CONECT 247 248 1292 | CONECT 248 249 249 250 1293 | CONECT 251 252 1294 | CONECT 252 253 255 1295 | CONECT 253 254 254 260 1296 | CONECT 255 256 1297 | CONECT 256 257 1298 | CONECT 257 258 258 259 1299 | CONECT 260 261 1300 | CONECT 261 262 264 1301 | CONECT 262 263 263 268 1302 | CONECT 264 265 1303 | CONECT 265 266 267 1304 | CONECT 268 269 1305 | CONECT 269 270 272 1306 | CONECT 270 271 271 273 1307 | CONECT 273 274 1308 | CONECT 274 275 277 1309 | CONECT 275 276 276 284 1310 | CONECT 277 278 1311 | CONECT 278 279 1312 | CONECT 279 280 1313 | CONECT 280 281 1314 | CONECT 281 282 283 283 1315 | CONECT 284 285 1316 | CONECT 285 286 288 1317 | CONECT 286 287 287 289 1318 | CONECT 289 290 1319 | CONECT 290 291 1320 | CONECT 291 292 292 293 1321 | CONECT 293 294 1322 | CONECT 294 295 297 1323 | CONECT 295 296 296 304 1324 | CONECT 297 298 1325 | CONECT 298 299 299 300 1326 | CONECT 299 301 1327 | CONECT 300 302 302 1328 | CONECT 301 303 303 1329 | CONECT 302 303 1330 | CONECT 304 305 1331 | CONECT 305 306 308 1332 | CONECT 306 307 307 316 1333 | CONECT 308 309 1334 | CONECT 309 310 310 311 1335 | CONECT 310 312 1336 | CONECT 311 313 313 1337 | CONECT 312 314 314 1338 | CONECT 313 314 1339 | CONECT 314 315 1340 | CONECT 316 317 1341 | CONECT 317 318 320 1342 | CONECT 318 319 319 321 1343 | CONECT 321 322 1344 | CONECT 322 323 325 1345 | CONECT 323 324 324 329 1346 | CONECT 325 326 1347 | CONECT 326 327 328 1348 | CONECT 329 330 1349 | CONECT 330 331 1350 | CONECT 331 332 332 333 1351 | CONECT 333 334 1352 | CONECT 334 335 337 1353 | CONECT 335 336 336 342 1354 | CONECT 337 338 1355 | CONECT 338 339 1356 | CONECT 339 340 340 341 1357 | CONECT 342 343 1358 | CONECT 343 344 1359 | CONECT 344 345 345 346 1360 | CONECT 346 347 1361 | CONECT 347 348 350 1362 | CONECT 348 349 349 354 1363 | CONECT 350 351 1364 | CONECT 351 352 352 353 1365 | CONECT 354 355 1366 | CONECT 355 356 358 1367 | CONECT 356 357 357 363 1368 | CONECT 358 359 1369 | CONECT 359 360 1370 | CONECT 360 361 1371 | CONECT 361 362 1372 | CONECT 363 364 1373 | CONECT 364 365 367 1374 | CONECT 365 366 366 370 1375 | CONECT 367 368 369 1376 | CONECT 370 371 1377 | CONECT 371 372 374 1378 | CONECT 372 373 373 379 1379 | CONECT 374 375 1380 | CONECT 375 376 1381 | CONECT 376 377 1382 | CONECT 377 378 1383 | CONECT 379 380 1384 | CONECT 380 381 383 1385 | CONECT 381 382 385 1386 | CONECT 383 384 1387 | CONECT 384 1113 1388 | CONECT 385 386 1389 | CONECT 386 387 389 1390 | CONECT 387 388 388 396 1391 | CONECT 389 390 1392 | CONECT 390 391 391 392 1393 | CONECT 391 393 1394 | CONECT 392 394 394 1395 | CONECT 393 395 395 1396 | CONECT 394 395 1397 | CONECT 396 397 1398 | CONECT 397 398 400 1399 | CONECT 398 399 406 1400 | CONECT 400 401 1401 | CONECT 401 402 403 1402 | CONECT 402 404 1403 | CONECT 403 405 1404 | CONECT 404 405 1405 | CONECT 406 407 1406 | CONECT 407 408 410 1407 | CONECT 408 409 412 1408 | CONECT 410 411 1409 | CONECT 411 1113 1410 | CONECT 412 413 1411 | CONECT 413 414 1412 | CONECT 414 415 415 416 1413 | CONECT 416 417 1414 | CONECT 417 418 1415 | CONECT 418 419 419 420 1416 | CONECT 420 421 1417 | CONECT 421 422 1418 | CONECT 422 423 423 424 1419 | CONECT 424 425 1420 | CONECT 425 426 428 1421 | CONECT 426 427 427 432 1422 | CONECT 428 429 1423 | CONECT 429 430 431 1424 | CONECT 432 433 1425 | CONECT 433 434 436 1426 | CONECT 434 435 435 439 1427 | CONECT 436 437 438 1428 | CONECT 439 440 1429 | CONECT 440 441 443 1430 | CONECT 441 442 442 447 1431 | CONECT 443 444 1432 | CONECT 444 445 445 446 1433 | CONECT 447 448 1434 | CONECT 448 449 451 1435 | CONECT 449 450 450 461 1436 | CONECT 451 452 1437 | CONECT 452 453 453 454 1438 | CONECT 453 455 1439 | CONECT 454 456 456 457 1440 | CONECT 455 456 1441 | CONECT 456 458 1442 | CONECT 457 459 459 1443 | CONECT 458 460 460 1444 | CONECT 459 460 1445 | CONECT 461 462 1446 | CONECT 462 463 465 1447 | CONECT 463 464 464 470 1448 | CONECT 465 466 1449 | CONECT 466 467 1450 | CONECT 467 468 1451 | CONECT 468 469 1452 | CONECT 470 471 476 1453 | CONECT 471 472 474 1454 | CONECT 472 473 473 477 1455 | CONECT 474 475 1456 | CONECT 475 476 1457 | CONECT 477 478 1458 | CONECT 478 479 481 1459 | CONECT 479 480 480 483 1460 | CONECT 481 482 1461 | CONECT 483 484 1462 | CONECT 484 485 487 1463 | CONECT 485 486 486 492 1464 | CONECT 487 488 1465 | CONECT 488 489 1466 | CONECT 489 490 490 491 1467 | CONECT 492 493 1468 | CONECT 493 494 496 1469 | CONECT 494 495 495 500 1470 | CONECT 496 497 1471 | CONECT 497 498 498 499 1472 | CONECT 500 501 506 1473 | CONECT 501 502 504 1474 | CONECT 502 503 503 507 1475 | CONECT 504 505 1476 | CONECT 505 506 1477 | CONECT 507 508 1478 | CONECT 508 509 511 1479 | CONECT 509 510 510 521 1480 | CONECT 511 512 1481 | CONECT 512 513 513 514 1482 | CONECT 513 515 1483 | CONECT 514 516 516 517 1484 | CONECT 515 516 1485 | CONECT 516 518 1486 | CONECT 517 519 519 1487 | CONECT 518 520 520 1488 | CONECT 519 520 1489 | CONECT 521 522 1490 | CONECT 522 523 525 1491 | CONECT 523 524 524 530 1492 | CONECT 525 526 1493 | CONECT 526 527 1494 | CONECT 527 528 528 529 1495 | CONECT 530 531 1496 | CONECT 531 532 534 1497 | CONECT 532 533 533 539 1498 | CONECT 534 535 1499 | CONECT 535 536 1500 | CONECT 536 537 537 538 1501 | CONECT 539 540 1502 | CONECT 540 541 543 1503 | CONECT 541 542 549 1504 | CONECT 543 544 1505 | CONECT 544 545 546 1506 | CONECT 545 547 1507 | CONECT 546 548 1508 | CONECT 547 548 1509 | CONECT 548 1113 1510 | CONECT 549 550 1511 | CONECT 550 551 553 1512 | CONECT 551 552 552 554 1513 | CONECT 554 555 1514 | CONECT 555 556 558 1515 | CONECT 556 557 557 563 1516 | CONECT 558 559 1517 | CONECT 559 560 1518 | CONECT 560 561 1519 | CONECT 561 562 1520 | CONECT 563 564 1521 | CONECT 564 565 567 1522 | CONECT 565 566 566 577 1523 | CONECT 567 568 1524 | CONECT 568 569 569 570 1525 | CONECT 569 571 1526 | CONECT 570 572 572 573 1527 | CONECT 571 572 1528 | CONECT 572 574 1529 | CONECT 573 575 575 1530 | CONECT 574 576 576 1531 | CONECT 575 576 1532 | CONECT 577 578 1533 | CONECT 578 579 581 1534 | CONECT 579 580 580 589 1535 | CONECT 581 582 1536 | CONECT 582 583 583 584 1537 | CONECT 583 585 1538 | CONECT 584 586 586 1539 | CONECT 585 587 587 1540 | CONECT 586 587 1541 | CONECT 587 588 1542 | CONECT 589 590 595 1543 | CONECT 590 591 593 1544 | CONECT 591 592 592 596 1545 | CONECT 593 594 1546 | CONECT 594 595 1547 | CONECT 596 597 1548 | CONECT 597 598 1549 | CONECT 598 599 599 600 1550 | CONECT 600 601 1551 | CONECT 601 602 604 1552 | CONECT 602 603 606 1553 | CONECT 604 605 1554 | CONECT 605 1113 1555 | CONECT 606 607 1556 | CONECT 607 608 610 1557 | CONECT 608 609 609 615 1558 | CONECT 610 611 1559 | CONECT 611 612 1560 | CONECT 612 613 1561 | CONECT 613 614 1562 | CONECT 615 616 1563 | CONECT 616 617 619 1564 | CONECT 617 618 618 627 1565 | CONECT 619 620 1566 | CONECT 620 621 621 622 1567 | CONECT 621 623 1568 | CONECT 622 624 624 1569 | CONECT 623 625 625 1570 | CONECT 624 625 1571 | CONECT 625 626 1572 | CONECT 627 628 1573 | CONECT 628 629 631 1574 | CONECT 629 630 630 635 1575 | CONECT 631 632 1576 | CONECT 632 633 634 1577 | CONECT 635 636 1578 | CONECT 636 637 639 1579 | CONECT 637 638 638 643 1580 | CONECT 639 640 1581 | CONECT 640 641 642 1582 | CONECT 643 644 1583 | CONECT 644 645 647 1584 | CONECT 645 646 646 652 1585 | CONECT 647 648 1586 | CONECT 648 649 1587 | CONECT 649 650 650 651 1588 | CONECT 652 653 1589 | CONECT 653 654 656 1590 | CONECT 654 655 655 661 1591 | CONECT 656 657 1592 | CONECT 657 658 1593 | CONECT 658 659 659 660 1594 | CONECT 661 662 1595 | CONECT 662 663 665 1596 | CONECT 663 664 664 670 1597 | CONECT 665 666 1598 | CONECT 666 667 1599 | CONECT 667 668 1600 | CONECT 668 669 1601 | CONECT 670 671 1602 | CONECT 671 672 1603 | CONECT 672 673 673 674 1604 | CONECT 674 675 1605 | CONECT 675 676 678 1606 | CONECT 676 677 677 683 1607 | CONECT 678 679 1608 | CONECT 679 680 1609 | CONECT 680 681 681 682 1610 | CONECT 683 684 1611 | CONECT 684 685 687 1612 | CONECT 685 686 686 692 1613 | CONECT 687 688 1614 | CONECT 688 689 1615 | CONECT 689 690 690 691 1616 | CONECT 692 693 1617 | CONECT 693 694 696 1618 | CONECT 694 695 695 704 1619 | CONECT 696 697 1620 | CONECT 697 698 698 699 1621 | CONECT 698 700 1622 | CONECT 699 701 701 1623 | CONECT 700 702 702 1624 | CONECT 701 702 1625 | CONECT 702 703 1626 | CONECT 704 705 1627 | CONECT 705 706 708 1628 | CONECT 706 707 707 712 1629 | CONECT 708 709 710 1630 | CONECT 709 711 1631 | CONECT 712 713 1632 | CONECT 713 714 716 1633 | CONECT 714 715 715 720 1634 | CONECT 716 717 1635 | CONECT 717 718 718 719 1636 | CONECT 720 721 1637 | CONECT 721 722 724 1638 | CONECT 722 723 723 728 1639 | CONECT 724 725 1640 | CONECT 725 726 726 727 1641 | CONECT 728 729 1642 | CONECT 729 730 732 1643 | CONECT 730 731 731 736 1644 | CONECT 732 733 734 1645 | CONECT 733 735 1646 | CONECT 736 737 1647 | CONECT 737 738 740 1648 | CONECT 738 739 746 1649 | CONECT 740 741 1650 | CONECT 741 742 743 1651 | CONECT 742 744 1652 | CONECT 743 745 1653 | CONECT 744 745 1654 | CONECT 746 747 1655 | CONECT 747 748 750 1656 | CONECT 748 749 749 754 1657 | CONECT 750 751 1658 | CONECT 751 752 753 1659 | CONECT 754 755 1660 | CONECT 755 756 758 1661 | CONECT 756 757 757 761 1662 | CONECT 758 759 760 1663 | CONECT 761 762 1664 | CONECT 762 763 765 1665 | CONECT 763 764 1666 | CONECT 765 766 1667 | CONECT 766 767 768 1668 | CONECT 767 769 1669 | CONECT 768 770 1670 | CONECT 769 770 1671 | CONECT 771 772 1672 | CONECT 772 773 775 1673 | CONECT 773 774 774 1674 | CONECT 775 776 1675 | CONECT 776 777 1676 | CONECT 777 778 1677 | CONECT 778 779 1678 | CONECT 779 780 781 781 1679 | CONECT 782 783 1680 | CONECT 783 784 786 1681 | CONECT 784 785 785 794 1682 | CONECT 786 787 1683 | CONECT 787 788 788 789 1684 | CONECT 788 790 1685 | CONECT 789 791 791 1686 | CONECT 790 792 792 1687 | CONECT 791 792 1688 | CONECT 792 793 1689 | CONECT 794 795 1690 | CONECT 795 796 798 1691 | CONECT 796 797 797 800 1692 | CONECT 798 799 1693 | CONECT 800 801 1694 | CONECT 801 802 804 1695 | CONECT 802 803 803 1696 | CONECT 804 805 806 1697 | CONECT 807 808 1698 | CONECT 808 809 811 1699 | CONECT 809 810 810 1700 | CONECT 811 812 1701 | CONECT 812 813 814 1702 | CONECT 815 816 1703 | CONECT 816 817 819 1704 | CONECT 817 818 818 1705 | CONECT 819 820 1706 | CONECT 820 821 821 822 1707 | CONECT 821 823 1708 | CONECT 822 824 824 1709 | CONECT 823 825 825 1710 | CONECT 824 825 1711 | CONECT 826 827 1712 | CONECT 827 828 830 1713 | CONECT 828 829 829 1714 | CONECT 830 831 1715 | CONECT 831 832 833 1716 | CONECT 834 835 1717 | CONECT 835 836 838 1718 | CONECT 836 837 837 843 1719 | CONECT 838 839 1720 | CONECT 839 840 1721 | CONECT 840 841 841 842 1722 | CONECT 843 844 1723 | CONECT 844 845 1724 | CONECT 845 846 846 847 1725 | CONECT 847 848 1726 | CONECT 848 849 851 1727 | CONECT 849 850 850 855 1728 | CONECT 851 852 1729 | CONECT 852 853 853 854 1730 | CONECT 855 856 1731 | CONECT 856 857 859 1732 | CONECT 857 858 858 864 1733 | CONECT 859 860 1734 | CONECT 860 861 1735 | CONECT 861 862 1736 | CONECT 862 863 1737 | CONECT 864 865 1738 | CONECT 865 866 868 1739 | CONECT 866 867 867 871 1740 | CONECT 868 869 870 1741 | CONECT 871 872 1742 | CONECT 872 873 875 1743 | CONECT 873 874 874 880 1744 | CONECT 875 876 1745 | CONECT 876 877 1746 | CONECT 877 878 1747 | CONECT 878 879 1748 | CONECT 880 881 1749 | CONECT 881 882 884 1750 | CONECT 882 883 1751 | CONECT 884 885 1752 | CONECT 885 1114 1753 | CONECT 886 887 1754 | CONECT 887 888 890 1755 | CONECT 888 889 892 1756 | CONECT 890 891 1757 | CONECT 891 1114 1758 | CONECT 892 893 1759 | CONECT 893 894 1760 | CONECT 894 895 895 896 1761 | CONECT 896 897 1762 | CONECT 897 898 1763 | CONECT 898 899 899 900 1764 | CONECT 900 901 1765 | CONECT 901 902 1766 | CONECT 902 903 903 904 1767 | CONECT 904 905 1768 | CONECT 905 906 908 1769 | CONECT 906 907 907 912 1770 | CONECT 908 909 1771 | CONECT 909 910 911 1772 | CONECT 912 913 1773 | CONECT 913 914 916 1774 | CONECT 914 915 915 919 1775 | CONECT 916 917 918 1776 | CONECT 919 920 1777 | CONECT 920 921 923 1778 | CONECT 921 922 922 927 1779 | CONECT 923 924 1780 | CONECT 924 925 925 926 1781 | CONECT 927 928 1782 | CONECT 928 929 931 1783 | CONECT 929 930 930 941 1784 | CONECT 931 932 1785 | CONECT 932 933 933 934 1786 | CONECT 933 935 1787 | CONECT 934 936 936 937 1788 | CONECT 935 936 1789 | CONECT 936 938 1790 | CONECT 937 939 939 1791 | CONECT 938 940 940 1792 | CONECT 939 940 1793 | CONECT 941 942 1794 | CONECT 942 943 945 1795 | CONECT 943 944 944 950 1796 | CONECT 945 946 1797 | CONECT 946 947 1798 | CONECT 947 948 1799 | CONECT 948 949 1800 | CONECT 950 951 956 1801 | CONECT 951 952 954 1802 | CONECT 952 953 953 957 1803 | CONECT 954 955 1804 | CONECT 955 956 1805 | CONECT 957 958 1806 | CONECT 958 959 961 1807 | CONECT 959 960 960 963 1808 | CONECT 961 962 1809 | CONECT 963 964 1810 | CONECT 964 965 967 1811 | CONECT 965 966 966 972 1812 | CONECT 967 968 1813 | CONECT 968 969 1814 | CONECT 969 970 970 971 1815 | CONECT 972 973 1816 | CONECT 973 974 976 1817 | CONECT 974 975 975 980 1818 | CONECT 976 977 1819 | CONECT 977 978 978 979 1820 | CONECT 980 981 986 1821 | CONECT 981 982 984 1822 | CONECT 982 983 983 987 1823 | CONECT 984 985 1824 | CONECT 985 986 1825 | CONECT 987 988 1826 | CONECT 988 989 991 1827 | CONECT 989 990 990 1001 1828 | CONECT 991 992 1829 | CONECT 992 993 993 994 1830 | CONECT 993 995 1831 | CONECT 994 996 996 997 1832 | CONECT 995 996 1833 | CONECT 996 998 1834 | CONECT 997 999 999 1835 | CONECT 998 1000 1000 1836 | CONECT 999 1000 1837 | CONECT 1001 1002 1838 | CONECT 1002 1003 1005 1839 | CONECT 1003 1004 1004 1010 1840 | CONECT 1005 1006 1841 | CONECT 1006 1007 1842 | CONECT 1007 1008 1008 1009 1843 | CONECT 1010 1011 1844 | CONECT 1011 1012 1014 1845 | CONECT 1012 1013 1013 1019 1846 | CONECT 1014 1015 1847 | CONECT 1015 1016 1848 | CONECT 1016 1017 1017 1018 1849 | CONECT 1019 1020 1850 | CONECT 1020 1021 1023 1851 | CONECT 1021 1022 1029 1852 | CONECT 1023 1024 1853 | CONECT 1024 1025 1026 1854 | CONECT 1025 1027 1855 | CONECT 1026 1028 1856 | CONECT 1027 1028 1857 | CONECT 1028 1114 1858 | CONECT 1029 1030 1859 | CONECT 1030 1031 1033 1860 | CONECT 1031 1032 1032 1034 1861 | CONECT 1034 1035 1862 | CONECT 1035 1036 1038 1863 | CONECT 1036 1037 1037 1043 1864 | CONECT 1038 1039 1865 | CONECT 1039 1040 1866 | CONECT 1040 1041 1867 | CONECT 1041 1042 1868 | CONECT 1043 1044 1869 | CONECT 1044 1045 1047 1870 | CONECT 1045 1046 1046 1057 1871 | CONECT 1047 1048 1872 | CONECT 1048 1049 1049 1050 1873 | CONECT 1049 1051 1874 | CONECT 1050 1052 1052 1053 1875 | CONECT 1051 1052 1876 | CONECT 1052 1054 1877 | CONECT 1053 1055 1055 1878 | CONECT 1054 1056 1056 1879 | CONECT 1055 1056 1880 | CONECT 1057 1058 1881 | CONECT 1058 1059 1061 1882 | CONECT 1059 1060 1060 1069 1883 | CONECT 1061 1062 1884 | CONECT 1062 1063 1063 1064 1885 | CONECT 1063 1065 1886 | CONECT 1064 1066 1066 1887 | CONECT 1065 1067 1067 1888 | CONECT 1066 1067 1889 | CONECT 1067 1068 1890 | CONECT 1069 1070 1075 1891 | CONECT 1070 1071 1073 1892 | CONECT 1071 1072 1072 1076 1893 | CONECT 1073 1074 1894 | CONECT 1074 1075 1895 | CONECT 1076 1077 1896 | CONECT 1077 1078 1897 | CONECT 1078 1079 1079 1898 | CONECT 1080 1081 1899 | CONECT 1081 1082 1084 1900 | CONECT 1082 1083 1083 1088 1901 | CONECT 1084 1085 1086 1902 | CONECT 1085 1087 1903 | CONECT 1088 1089 1904 | CONECT 1089 1090 1092 1905 | CONECT 1090 1091 1098 1906 | CONECT 1092 1093 1907 | CONECT 1093 1094 1095 1908 | CONECT 1094 1096 1909 | CONECT 1095 1097 1910 | CONECT 1096 1097 1911 | CONECT 1098 1099 1912 | CONECT 1099 1100 1102 1913 | CONECT 1100 1101 1101 1106 1914 | CONECT 1102 1103 1915 | CONECT 1103 1104 1105 1916 | CONECT 1106 1107 1917 | CONECT 1107 1108 1110 1918 | CONECT 1108 1109 1109 1919 | CONECT 1110 1111 1112 1920 | END 1921 | --------------------------------------------------------------------------------