From e79739003df8e45529b52cf420c9263ebca8cbc9 Mon Sep 17 00:00:00 2001 From: "Josh A. Mitchell" Date: Tue, 10 Oct 2023 17:24:32 -0400 Subject: [PATCH] Add notebooks for cookbook (#84) * Add smallligandcomponent->ligandnetwork notebook * More cookbooks * Add LigandNetwork visualization notebook * Hide cells with uncooperative widgets in sphinx * Add protocol creation cookbook * Line length discipline * Nbsphinx-compatible cookbook notebooks * Update cookbook/generate_ligand_network.ipynb Co-authored-by: David W.H. Swenson * Update cookbook/generate_ligand_network.ipynb Co-authored-by: David W.H. Swenson * Update cookbook/hand_write_ligand_network.ipynb Co-authored-by: David W.H. Swenson * Update cookbook/hand_write_ligand_network.ipynb Co-authored-by: David W.H. Swenson * Apply suggestions from code review * Update cookbook/load_ligand_network.ipynb Co-authored-by: David W.H. Swenson * Update cookbook/load_ligand_network.ipynb Co-authored-by: David W.H. Swenson * Update cookbook/load_ligand_network.ipynb Co-authored-by: David W.H. Swenson * Tweak phrasing * Apply suggestions from code review * Include 2d mapping visualization * visualizing nodes -> visualizing ligand overlap * Describe protocol immutability in choose_protocol.ipynb * Add comment describing name choice * Rename load_ligand_network * Update binder environment * Remove broken widget * switch GHA Python to 3.11 as well --------- Co-authored-by: David W.H. Swenson --- .binder/environment.yml | 8 +- .github/workflows/CI.yml | 2 +- cookbook/.gitignore | 1 + cookbook/assets/benzene.mol2 | 33 + cookbook/assets/benzene.sdf | 30 + cookbook/assets/somebenzenes.sdf | 240 ++ cookbook/assets/somebenzenes_fepp.edge | 6 + cookbook/assets/somebenzenes_nes.dat | 8 + cookbook/assets/t4_lysozyme.pdb | 2629 ++++++++++++++++++++++ cookbook/assets/toluene.sdf | 36 + cookbook/choose_protocol.ipynb | 491 ++++ cookbook/create_alchemical_network.ipynb | 365 +++ cookbook/generate_ligand_network.ipynb | 259 +++ cookbook/hand_write_ligand_network.ipynb | 281 +++ cookbook/ligandnetwork_vis.ipynb | 682 ++++++ cookbook/loading_molecules.ipynb | 506 +++++ cookbook/network_from_orion_fepp.ipynb | 217 ++ 17 files changed, 5789 insertions(+), 5 deletions(-) create mode 100644 cookbook/.gitignore create mode 100644 cookbook/assets/benzene.mol2 create mode 100644 cookbook/assets/benzene.sdf create mode 100644 cookbook/assets/somebenzenes.sdf create mode 100644 cookbook/assets/somebenzenes_fepp.edge create mode 100644 cookbook/assets/somebenzenes_nes.dat create mode 100644 cookbook/assets/t4_lysozyme.pdb create mode 100644 cookbook/assets/toluene.sdf create mode 100644 cookbook/choose_protocol.ipynb create mode 100644 cookbook/create_alchemical_network.ipynb create mode 100644 cookbook/generate_ligand_network.ipynb create mode 100644 cookbook/hand_write_ligand_network.ipynb create mode 100644 cookbook/ligandnetwork_vis.ipynb create mode 100644 cookbook/loading_molecules.ipynb create mode 100644 cookbook/network_from_orion_fepp.ipynb diff --git a/.binder/environment.yml b/.binder/environment.yml index ea012d5..faea880 100644 --- a/.binder/environment.yml +++ b/.binder/environment.yml @@ -6,7 +6,7 @@ dependencies: - MDAnalysis - click - coverage - - ipywidgets==7.* + - ipywidgets - lomap2 - lxml - mdtraj @@ -24,9 +24,9 @@ dependencies: - pytest-cov - pytest-xdist - pydantic - - python==3.10.* + - python==3.11.* - rdkit - typing_extensions - - gufe>=0.7.1 - - openfe>=0.10.1 + - gufe>=0.9.4 + - openfe>=0.13.0 - py3dmol diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 613d1a0..6015947 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -32,7 +32,7 @@ jobs: fail-fast: false matrix: os: [ubuntu-latest, macos-latest] - python-version: ["3.10",] + python-version: ["3.11",] steps: - uses: actions/checkout@v2.4.0 diff --git a/cookbook/.gitignore b/cookbook/.gitignore new file mode 100644 index 0000000..a38141c --- /dev/null +++ b/cookbook/.gitignore @@ -0,0 +1 @@ +transformations/ diff --git a/cookbook/assets/benzene.mol2 b/cookbook/assets/benzene.mol2 new file mode 100644 index 0000000..ff90631 --- /dev/null +++ b/cookbook/assets/benzene.mol2 @@ -0,0 +1,33 @@ +@MOLECULE +benzene +12 12 1 0 0 +SMALL +NO_CHARGES +@ATOM +1 C1 1.207 2.091 0.000 C.ar 1 BENZENE 0.000 +2 C2 2.414 1.394 0.000 C.ar 1 BENZENE 0.000 +3 C3 2.414 0.000 0.000 C.ar 1 BENZENE 0.000 +4 C4 1.207 -0.697 0.000 C.ar 1 BENZENE 0.000 +5 C5 0.000 0.000 0.000 C.ar 1 BENZENE 0.000 +6 C6 0.000 1.394 0.000 C.ar 1 BENZENE 0.000 +7 H1 1.207 3.175 0.000 H 1 BENZENE 0.000 +8 H2 3.353 1.936 0.000 H 1 BENZENE 0.000 +9 H3 3.353 -0.542 0.000 H 1 BENZENE 0.000 +10 H4 1.207 -1.781 0.000 H 1 BENZENE 0.000 +11 H5 -0.939 -0.542 0.000 H 1 BENZENE 0.000 +12 H6 -0.939 1.936 0.000 H 1 BENZENE 0.000 +@BOND +1 1 2 ar +2 1 6 ar +3 2 3 ar +4 3 4 ar +5 4 5 ar +6 5 6 ar +7 1 7 1 +8 2 8 1 +9 3 9 1 +10 4 10 1 +11 5 11 1 +12 6 12 1 +@SUBSTRUCTURE +1 BENZENE 1 PERM 0 **** **** 0 ROOT \ No newline at end of file diff --git a/cookbook/assets/benzene.sdf b/cookbook/assets/benzene.sdf new file mode 100644 index 0000000..293b295 --- /dev/null +++ b/cookbook/assets/benzene.sdf @@ -0,0 +1,30 @@ +benzene + PyMOL2.5 3D 0 + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 25.9780 5.3270 4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3950 5.0740 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3400 5.8600 2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8370 6.9210 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4200 7.1960 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4980 6.3790 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2298 4.6859 5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9676 4.2351 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6890 5.6311 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5730 7.5660 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8209 8.0598 5.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1874 6.5720 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 4 0 0 0 0 + 1 6 4 0 0 0 0 + 1 7 1 0 0 0 0 + 2 3 4 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 4 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 4 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 4 0 0 0 0 + 5 11 1 0 0 0 0 + 6 12 1 0 0 0 0 +M END +$$$$ diff --git a/cookbook/assets/somebenzenes.sdf b/cookbook/assets/somebenzenes.sdf new file mode 100644 index 0000000..548ad29 --- /dev/null +++ b/cookbook/assets/somebenzenes.sdf @@ -0,0 +1,240 @@ +benzene + PyMOL2.5 3D 0 + + 12 12 0 0 0 0 0 0 0 0999 V2000 + 25.9780 5.3270 4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3950 5.0740 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3400 5.8600 2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8370 6.9210 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4200 7.1960 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4980 6.3790 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2298 4.6859 5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9676 4.2351 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6890 5.6311 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5730 7.5660 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8209 8.0598 5.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1874 6.5720 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 4 0 0 0 0 + 1 6 4 0 0 0 0 + 1 7 1 0 0 0 0 + 2 3 4 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 4 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 4 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 4 0 0 0 0 + 5 11 1 0 0 0 0 + 6 12 1 0 0 0 0 +M END +$$$$ +toluene + PyMOL2.5 3D 0 + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 28.9072 8.7434 5.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1966 8.1433 6.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9864 8.4164 5.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2579 9.2269 5.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9780 5.3270 4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3950 5.0740 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3400 5.8600 2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8370 6.9210 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4200 7.1960 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4980 6.3790 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2298 4.6859 5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9676 4.2351 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6890 5.6311 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5730 7.5660 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1874 6.5720 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 4 0 0 0 0 + 5 10 4 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 4 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 4 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 4 0 0 0 0 + 8 14 1 0 0 0 0 + 3 9 1 0 0 0 0 + 9 10 4 0 0 0 0 + 10 15 1 0 0 0 0 +M END +$$$$ +phenol + PyMOL2.5 3D 0 + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 25.9780 5.3270 4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3950 5.0740 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3400 5.8600 2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8370 6.9210 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4200 7.1960 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4980 6.3790 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2298 4.6859 5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9676 4.2351 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6890 5.6311 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5730 7.5660 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1311 8.0887 6.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1874 6.5720 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9460 8.3293 5.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 4 0 0 0 0 + 1 6 4 0 0 0 0 + 1 7 1 0 0 0 0 + 2 3 4 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 4 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 4 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 4 0 0 0 0 + 5 13 1 0 0 0 0 + 6 12 1 0 0 0 0 + 11 13 1 0 0 0 0 +M END +$$$$ +benzonitrile + PyMOL2.5 3D 0 + + 13 13 0 0 0 0 0 0 0 0999 V2000 + 28.5559 9.5700 6.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9981 8.4043 5.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9780 5.3270 4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3950 5.0740 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3400 5.8600 2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8370 6.9210 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4200 7.1960 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4980 6.3790 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2298 4.6859 5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9676 4.2351 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6890 5.6311 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5730 7.5660 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1874 6.5720 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 3 4 4 0 0 0 0 + 3 8 4 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 4 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 4 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 4 0 0 0 0 + 6 12 1 0 0 0 0 + 2 7 1 0 0 0 0 + 7 8 4 0 0 0 0 + 8 13 1 0 0 0 0 +M END +$$$$ +anisole + PyMOL2.5 3D 0 + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 29.2873 8.8784 4.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5502 9.7990 5.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.0548 8.3459 5.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0866 8.1484 5.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.1525 9.0868 3.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9780 5.3270 4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3950 5.0740 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3400 5.8600 2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8370 6.9210 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4200 7.1960 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4980 6.3790 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2298 4.6859 5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9676 4.2351 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6890 5.6311 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5730 7.5660 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1874 6.5720 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 3 1 0 0 0 0 + 6 7 4 0 0 0 0 + 6 11 4 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 4 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 4 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 4 0 0 0 0 + 9 15 1 0 0 0 0 + 3 10 1 0 0 0 0 + 10 11 4 0 0 0 0 + 11 16 1 0 0 0 0 +M END +$$$$ +benzaldehyde + PyMOL2.5 3D 0 + + 14 14 0 0 0 0 0 0 0 0999 V2000 + 29.2079 8.8492 4.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.5482 8.8691 6.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9981 8.4043 5.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9780 5.3270 4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3950 5.0740 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3400 5.8600 2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8370 6.9210 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4200 7.1960 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4980 6.3790 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2298 4.6859 5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9676 4.2351 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6890 5.6311 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5730 7.5660 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1874 6.5720 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 5 4 0 0 0 0 + 4 9 4 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 4 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 4 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 4 0 0 0 0 + 7 13 1 0 0 0 0 + 3 8 1 0 0 0 0 + 8 9 4 0 0 0 0 + 9 14 1 0 0 0 0 +M END +$$$$ +styrene + PyMOL2.5 3D 0 + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 29.2873 8.8784 4.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6609 8.3486 4.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8344 9.7353 5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.5365 8.8812 6.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9864 8.4164 5.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9780 5.3270 4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3950 5.0740 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3400 5.8600 2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8370 6.9210 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4200 7.1960 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4980 6.3790 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2298 4.6859 5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9676 4.2351 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6890 5.6311 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5730 7.5660 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1874 6.5720 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 1 5 2 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 4 0 0 0 0 + 6 11 4 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 4 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 4 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 4 0 0 0 0 + 9 15 1 0 0 0 0 + 5 10 1 0 0 0 0 + 10 11 4 0 0 0 0 + 11 16 1 0 0 0 0 +M END +$$$$ diff --git a/cookbook/assets/somebenzenes_fepp.edge b/cookbook/assets/somebenzenes_fepp.edge new file mode 100644 index 0000000..d1b2686 --- /dev/null +++ b/cookbook/assets/somebenzenes_fepp.edge @@ -0,0 +1,6 @@ +1c91235:9c91235 # benzene -> toluene +1c91235:7876633 # benzene -> phenol +1c91235:2a51f95 # benzene -> benzonitrile +1c91235:efja0bc # benzene -> anisole +1c91235:7877722 # benzene -> styrene +1c91235:99930cd # benzene -> benzaldehyde diff --git a/cookbook/assets/somebenzenes_nes.dat b/cookbook/assets/somebenzenes_nes.dat new file mode 100644 index 0000000..c5ce74a --- /dev/null +++ b/cookbook/assets/somebenzenes_nes.dat @@ -0,0 +1,8 @@ +# Total number of edges: 6 +# ------------------------ +benzene >> toluene +benzene >> phenol +benzene >> benzonitrile +benzene >> anisole +benzene >> styrene +benzene >> benzaldehyde diff --git a/cookbook/assets/t4_lysozyme.pdb b/cookbook/assets/t4_lysozyme.pdb new file mode 100644 index 0000000..6182e77 --- /dev/null +++ b/cookbook/assets/t4_lysozyme.pdb @@ -0,0 +1,2629 @@ +REMARK 1 CREATED WITH OPENMM 7.7, 2022-02-11 +HETATM 1 C ACE A 1 44.003 -3.922 10.269 1.00 0.00 C +HETATM 2 O ACE A 1 43.553 -3.405 11.300 1.00 0.00 O +HETATM 3 CH3 ACE A 1 44.579 -5.322 10.286 1.00 0.00 C +HETATM 4 H1 ACE A 1 43.825 -6.028 10.605 1.00 0.00 H +HETATM 5 H2 ACE A 1 44.917 -5.595 9.297 1.00 0.00 H +HETATM 6 H3 ACE A 1 45.414 -5.370 10.968 1.00 0.00 H +ATOM 7 N MET A 2 43.982 -3.258 9.163 1.00 0.00 N +ATOM 8 H MET A 2 44.361 -3.665 8.330 1.00 0.00 H +ATOM 9 CA MET A 2 43.434 -1.917 9.134 1.00 0.00 C +ATOM 10 HA MET A 2 44.018 -1.275 9.794 1.00 0.00 H +ATOM 11 C MET A 2 42.006 -1.966 9.640 1.00 0.00 C +ATOM 12 O MET A 2 41.334 -2.969 9.468 1.00 0.00 O +ATOM 13 CB MET A 2 43.582 -1.397 7.675 1.00 0.00 C +ATOM 14 HB2 MET A 2 44.607 -1.476 7.338 1.00 0.00 H +ATOM 15 HB3 MET A 2 43.031 -2.106 7.059 1.00 0.00 H +ATOM 16 CG MET A 2 42.903 -0.084 7.444 1.00 0.00 C +ATOM 17 HG2 MET A 2 41.920 -0.006 7.904 1.00 0.00 H +ATOM 18 HG3 MET A 2 42.832 0.038 6.373 1.00 0.00 H +ATOM 19 SD MET A 2 44.006 1.250 7.952 1.00 0.00 S +ATOM 20 CE MET A 2 45.481 0.757 7.112 1.00 0.00 C +ATOM 21 HE1 MET A 2 45.266 0.464 6.084 1.00 0.00 H +ATOM 22 HE2 MET A 2 46.158 1.612 7.079 1.00 0.00 H +ATOM 23 HE3 MET A 2 46.003 -0.031 7.654 1.00 0.00 H +ATOM 24 N ASN A 3 41.577 -0.917 10.331 1.00 0.00 N +ATOM 25 H ASN A 3 42.184 -0.115 10.454 1.00 0.00 H +ATOM 26 CA ASN A 3 40.227 -0.852 10.835 1.00 0.00 C +ATOM 27 HA ASN A 3 39.544 -1.344 10.141 1.00 0.00 H +ATOM 28 C ASN A 3 39.857 0.627 10.904 1.00 0.00 C +ATOM 29 O ASN A 3 40.756 1.443 10.662 1.00 0.00 O +ATOM 30 CB ASN A 3 40.133 -1.529 12.224 1.00 0.00 C +ATOM 31 HB2 ASN A 3 40.371 -2.587 12.111 1.00 0.00 H +ATOM 32 HB3 ASN A 3 39.123 -1.452 12.620 1.00 0.00 H +ATOM 33 CG ASN A 3 41.084 -0.909 13.215 1.00 0.00 C +ATOM 34 ND2 ASN A 3 42.001 -1.711 13.752 1.00 0.00 N +ATOM 35 HD21 ASN A 3 42.689 -1.281 14.350 1.00 0.00 H +ATOM 36 HD22 ASN A 3 42.260 -2.560 13.265 1.00 0.00 H +ATOM 37 OD1 ASN A 3 41.041 0.309 13.479 1.00 0.00 O +ATOM 38 N ILE A 4 38.598 0.950 11.230 1.00 0.00 N +ATOM 39 H ILE A 4 37.952 0.201 11.421 1.00 0.00 H +ATOM 40 CA ILE A 4 38.095 2.316 11.285 1.00 0.00 C +ATOM 41 HA ILE A 4 38.178 2.682 10.262 1.00 0.00 H +ATOM 42 C ILE A 4 38.983 3.288 12.114 1.00 0.00 C +ATOM 43 O ILE A 4 39.269 4.440 11.729 1.00 0.00 O +ATOM 44 CB ILE A 4 36.596 2.331 11.634 1.00 0.00 C +ATOM 45 HB ILE A 4 36.071 1.742 10.879 1.00 0.00 H +ATOM 46 CG1 ILE A 4 36.015 3.749 11.576 1.00 0.00 C +ATOM 47 HG12 ILE A 4 34.940 3.679 11.733 1.00 0.00 H +ATOM 48 HG13 ILE A 4 36.432 4.351 12.384 1.00 0.00 H +ATOM 49 CG2 ILE A 4 36.352 1.659 12.987 1.00 0.00 C +ATOM 50 HG21 ILE A 4 36.462 0.577 12.905 1.00 0.00 H +ATOM 51 HG22 ILE A 4 35.334 1.870 13.321 1.00 0.00 H +ATOM 52 HG23 ILE A 4 37.030 2.041 13.748 1.00 0.00 H +ATOM 53 CD1 ILE A 4 36.262 4.484 10.218 1.00 0.00 C +ATOM 54 HD11 ILE A 4 35.699 5.416 10.202 1.00 0.00 H +ATOM 55 HD12 ILE A 4 35.922 3.855 9.399 1.00 0.00 H +ATOM 56 HD13 ILE A 4 37.314 4.721 10.079 1.00 0.00 H +ATOM 57 N PHE A 5 39.471 2.813 13.251 1.00 0.00 N +ATOM 58 H PHE A 5 39.361 1.835 13.474 1.00 0.00 H +ATOM 59 CA PHE A 5 40.288 3.621 14.120 1.00 0.00 C +ATOM 60 HA PHE A 5 39.758 4.554 14.318 1.00 0.00 H +ATOM 61 C PHE A 5 41.595 4.009 13.514 1.00 0.00 C +ATOM 62 O PHE A 5 42.017 5.171 13.544 1.00 0.00 O +ATOM 63 CB PHE A 5 40.534 2.948 15.448 1.00 0.00 C +ATOM 64 HB2 PHE A 5 41.270 3.526 16.011 1.00 0.00 H +ATOM 65 HB3 PHE A 5 40.938 1.947 15.318 1.00 0.00 H +ATOM 66 CG PHE A 5 39.261 2.896 16.253 1.00 0.00 C +ATOM 67 CD1 PHE A 5 38.915 3.949 17.091 1.00 0.00 C +ATOM 68 HD1 PHE A 5 39.548 4.818 17.161 1.00 0.00 H +ATOM 69 CD2 PHE A 5 38.438 1.771 16.220 1.00 0.00 C +ATOM 70 HD2 PHE A 5 38.715 0.930 15.601 1.00 0.00 H +ATOM 71 CE1 PHE A 5 37.756 3.891 17.868 1.00 0.00 C +ATOM 72 HE1 PHE A 5 37.509 4.711 18.525 1.00 0.00 H +ATOM 73 CE2 PHE A 5 37.266 1.706 16.970 1.00 0.00 C +ATOM 74 HE2 PHE A 5 36.638 0.827 16.932 1.00 0.00 H +ATOM 75 CZ PHE A 5 36.931 2.766 17.809 1.00 0.00 C +ATOM 76 HZ PHE A 5 36.040 2.719 18.420 1.00 0.00 H +ATOM 77 N GLU A 6 42.284 3.029 12.984 1.00 0.00 N +ATOM 78 H GLU A 6 41.932 2.075 13.008 1.00 0.00 H +ATOM 79 CA GLU A 6 43.538 3.324 12.350 1.00 0.00 C +ATOM 80 HA GLU A 6 44.177 3.886 13.032 1.00 0.00 H +ATOM 81 C GLU A 6 43.301 4.168 11.123 1.00 0.00 C +ATOM 82 O GLU A 6 44.143 4.951 10.782 1.00 0.00 O +ATOM 83 CB GLU A 6 44.301 2.059 11.905 1.00 0.00 C +ATOM 84 HB2 GLU A 6 43.716 1.545 11.140 1.00 0.00 H +ATOM 85 HB3 GLU A 6 45.255 2.358 11.469 1.00 0.00 H +ATOM 86 CG GLU A 6 44.570 1.071 13.057 1.00 0.00 C +ATOM 87 HG2 GLU A 6 43.622 0.787 13.513 1.00 0.00 H +ATOM 88 HG3 GLU A 6 45.149 1.601 13.818 1.00 0.00 H +ATOM 89 CD GLU A 6 45.307 -0.199 12.662 1.00 0.00 C +ATOM 90 OE1 GLU A 6 45.539 -0.541 11.509 1.00 0.00 O +ATOM 91 OE2 GLU A 6 45.835 -0.819 13.703 1.00 0.00 O +ATOM 92 N MET A 7 42.196 3.948 10.448 1.00 0.00 N +ATOM 93 H MET A 7 41.591 3.181 10.723 1.00 0.00 H +ATOM 94 CA MET A 7 41.906 4.713 9.248 1.00 0.00 C +ATOM 95 HA MET A 7 42.713 4.594 8.522 1.00 0.00 H +ATOM 96 C MET A 7 41.733 6.191 9.577 1.00 0.00 C +ATOM 97 O MET A 7 42.305 7.096 8.943 1.00 0.00 O +ATOM 98 CB MET A 7 40.583 4.198 8.656 1.00 0.00 C +ATOM 99 HB2 MET A 7 39.757 4.424 9.324 1.00 0.00 H +ATOM 100 HB3 MET A 7 40.638 3.114 8.543 1.00 0.00 H +ATOM 101 CG MET A 7 40.268 4.791 7.289 1.00 0.00 C +ATOM 102 HG2 MET A 7 40.893 4.303 6.540 1.00 0.00 H +ATOM 103 HG3 MET A 7 40.478 5.861 7.277 1.00 0.00 H +ATOM 104 SD MET A 7 38.516 4.549 6.882 1.00 0.00 S +ATOM 105 CE MET A 7 38.491 4.603 5.061 1.00 0.00 C +ATOM 106 HE1 MET A 7 39.227 3.903 4.665 1.00 0.00 H +ATOM 107 HE2 MET A 7 38.716 5.610 4.714 1.00 0.00 H +ATOM 108 HE3 MET A 7 37.504 4.315 4.702 1.00 0.00 H +ATOM 109 N LEU A 8 40.898 6.458 10.569 1.00 0.00 N +ATOM 110 H LEU A 8 40.418 5.702 11.047 1.00 0.00 H +ATOM 111 CA LEU A 8 40.633 7.840 10.929 1.00 0.00 C +ATOM 112 HA LEU A 8 40.452 8.401 10.013 1.00 0.00 H +ATOM 113 C LEU A 8 41.868 8.518 11.566 1.00 0.00 C +ATOM 114 O LEU A 8 42.104 9.741 11.449 1.00 0.00 O +ATOM 115 CB LEU A 8 39.392 7.942 11.817 1.00 0.00 C +ATOM 116 HB2 LEU A 8 39.440 8.855 12.413 1.00 0.00 H +ATOM 117 HB3 LEU A 8 39.401 7.093 12.498 1.00 0.00 H +ATOM 118 CG LEU A 8 38.095 7.927 11.038 1.00 0.00 C +ATOM 119 HG LEU A 8 38.116 7.137 10.286 1.00 0.00 H +ATOM 120 CD1 LEU A 8 36.964 7.641 12.005 1.00 0.00 C +ATOM 121 HD11 LEU A 8 36.022 7.604 11.460 1.00 0.00 H +ATOM 122 HD12 LEU A 8 37.128 6.681 12.494 1.00 0.00 H +ATOM 123 HD13 LEU A 8 36.908 8.429 12.757 1.00 0.00 H +ATOM 124 CD2 LEU A 8 37.911 9.284 10.346 1.00 0.00 C +ATOM 125 HD21 LEU A 8 36.936 9.314 9.867 1.00 0.00 H +ATOM 126 HD22 LEU A 8 38.668 9.429 9.578 1.00 0.00 H +ATOM 127 HD23 LEU A 8 37.968 10.098 11.071 1.00 0.00 H +ATOM 128 N ARG A 9 42.674 7.714 12.256 1.00 0.00 N +ATOM 129 H ARG A 9 42.414 6.740 12.390 1.00 0.00 H +ATOM 130 CA ARG A 9 43.879 8.232 12.881 1.00 0.00 C +ATOM 131 HA ARG A 9 43.575 9.139 13.410 1.00 0.00 H +ATOM 132 C ARG A 9 44.822 8.756 11.814 1.00 0.00 C +ATOM 133 O ARG A 9 45.490 9.750 12.027 1.00 0.00 O +ATOM 134 CB ARG A 9 44.530 7.358 13.934 1.00 0.00 C +ATOM 135 HB2 ARG A 9 43.905 7.328 14.829 1.00 0.00 H +ATOM 136 HB3 ARG A 9 44.570 6.345 13.528 1.00 0.00 H +ATOM 137 CG ARG A 9 45.959 7.753 14.297 1.00 0.00 C +ATOM 138 HG2 ARG A 9 46.436 6.824 14.613 1.00 0.00 H +ATOM 139 HG3 ARG A 9 46.545 8.028 13.433 1.00 0.00 H +ATOM 140 CD ARG A 9 46.112 8.681 15.527 1.00 0.00 C +ATOM 141 HD2 ARG A 9 45.413 9.514 15.413 1.00 0.00 H +ATOM 142 HD3 ARG A 9 45.825 8.130 16.426 1.00 0.00 H +ATOM 143 NE ARG A 9 47.474 9.235 15.686 1.00 0.00 N +ATOM 144 HE ARG A 9 47.912 9.095 16.576 1.00 0.00 H +ATOM 145 CZ ARG A 9 48.157 9.911 14.739 1.00 0.00 C +ATOM 146 NH1 ARG A 9 47.674 10.152 13.525 1.00 0.00 N +ATOM 147 HH11 ARG A 9 48.228 10.584 12.811 1.00 0.00 H +ATOM 148 HH12 ARG A 9 46.718 9.911 13.277 1.00 0.00 H +ATOM 149 NH2 ARG A 9 49.384 10.348 15.035 1.00 0.00 N +ATOM 150 HH21 ARG A 9 49.911 10.840 14.335 1.00 0.00 H +ATOM 151 HH22 ARG A 9 49.786 10.180 15.934 1.00 0.00 H +ATOM 152 N ILE A 10 44.811 8.131 10.651 1.00 0.00 N +ATOM 153 H ILE A 10 44.231 7.305 10.553 1.00 0.00 H +ATOM 154 CA ILE A 10 45.596 8.555 9.524 1.00 0.00 C +ATOM 155 HA ILE A 10 46.586 8.865 9.859 1.00 0.00 H +ATOM 156 C ILE A 10 44.969 9.770 8.851 1.00 0.00 C +ATOM 157 O ILE A 10 45.647 10.700 8.457 1.00 0.00 O +ATOM 158 CB ILE A 10 45.769 7.426 8.495 1.00 0.00 C +ATOM 159 HB ILE A 10 44.812 6.913 8.404 1.00 0.00 H +ATOM 160 CG1 ILE A 10 46.849 6.457 8.921 1.00 0.00 C +ATOM 161 HG12 ILE A 10 47.834 6.789 8.589 1.00 0.00 H +ATOM 162 HG13 ILE A 10 46.869 6.397 10.010 1.00 0.00 H +ATOM 163 CG2 ILE A 10 46.155 7.969 7.105 1.00 0.00 C +ATOM 164 HG21 ILE A 10 47.011 8.642 7.173 1.00 0.00 H +ATOM 165 HG22 ILE A 10 46.413 7.143 6.441 1.00 0.00 H +ATOM 166 HG23 ILE A 10 45.308 8.486 6.650 1.00 0.00 H +ATOM 167 CD1 ILE A 10 46.552 5.045 8.403 1.00 0.00 C +ATOM 168 HD11 ILE A 10 46.531 4.343 9.237 1.00 0.00 H +ATOM 169 HD12 ILE A 10 45.596 4.982 7.886 1.00 0.00 H +ATOM 170 HD13 ILE A 10 47.337 4.740 7.711 1.00 0.00 H +ATOM 171 N ASP A 11 43.683 9.808 8.711 1.00 0.00 N +ATOM 172 H ASP A 11 43.109 9.015 8.973 1.00 0.00 H +ATOM 173 CA ASP A 11 43.099 10.964 8.067 1.00 0.00 C +ATOM 174 HA ASP A 11 43.686 11.234 7.189 1.00 0.00 H +ATOM 175 C ASP A 11 43.051 12.245 8.910 1.00 0.00 C +ATOM 176 O ASP A 11 43.086 13.347 8.392 1.00 0.00 O +ATOM 177 CB ASP A 11 41.680 10.604 7.626 1.00 0.00 C +ATOM 178 HB2 ASP A 11 41.137 11.524 7.414 1.00 0.00 H +ATOM 179 HB3 ASP A 11 41.158 10.069 8.423 1.00 0.00 H +ATOM 180 CG ASP A 11 41.719 9.818 6.391 1.00 0.00 C +ATOM 181 OD1 ASP A 11 42.628 9.900 5.589 1.00 0.00 O +ATOM 182 OD2 ASP A 11 40.724 9.014 6.273 1.00 0.00 O +ATOM 183 N GLU A 12 42.927 12.117 10.224 1.00 0.00 N +ATOM 184 H GLU A 12 42.782 11.195 10.618 1.00 0.00 H +ATOM 185 CA GLU A 12 42.763 13.267 11.074 1.00 0.00 C +ATOM 186 HA GLU A 12 42.444 14.135 10.496 1.00 0.00 H +ATOM 187 C GLU A 12 44.017 13.713 11.821 1.00 0.00 C +ATOM 188 O GLU A 12 44.090 14.848 12.255 1.00 0.00 O +ATOM 189 CB GLU A 12 41.669 12.995 12.129 1.00 0.00 C +ATOM 190 HB2 GLU A 12 41.594 13.801 12.860 1.00 0.00 H +ATOM 191 HB3 GLU A 12 41.971 12.109 12.682 1.00 0.00 H +ATOM 192 CG GLU A 12 40.343 12.685 11.476 1.00 0.00 C +ATOM 193 HG2 GLU A 12 40.438 11.941 10.683 1.00 0.00 H +ATOM 194 HG3 GLU A 12 39.693 12.250 12.238 1.00 0.00 H +ATOM 195 CD GLU A 12 39.674 13.930 10.943 1.00 0.00 C +ATOM 196 OE1 GLU A 12 40.305 15.027 11.265 1.00 0.00 O +ATOM 197 OE2 GLU A 12 38.674 13.918 10.294 1.00 0.00 O +ATOM 198 N GLY A 13 44.990 12.816 12.013 1.00 0.00 N +ATOM 199 H GLY A 13 44.863 11.886 11.637 1.00 0.00 H +ATOM 200 CA GLY A 13 46.160 13.121 12.812 1.00 0.00 C +ATOM 201 HA2 GLY A 13 46.936 12.389 12.623 1.00 0.00 H +ATOM 202 HA3 GLY A 13 46.540 14.104 12.531 1.00 0.00 H +ATOM 203 C GLY A 13 45.801 13.144 14.307 1.00 0.00 C +ATOM 204 O GLY A 13 44.708 12.830 14.714 1.00 0.00 O +ATOM 205 N LEU A 14 46.748 13.506 15.150 1.00 0.00 N +ATOM 206 H LEU A 14 47.624 13.847 14.785 1.00 0.00 H +ATOM 207 CA LEU A 14 46.517 13.633 16.582 1.00 0.00 C +ATOM 208 HA LEU A 14 45.450 13.705 16.795 1.00 0.00 H +ATOM 209 C LEU A 14 47.177 14.923 17.047 1.00 0.00 C +ATOM 210 O LEU A 14 48.351 15.138 16.799 1.00 0.00 O +ATOM 211 CB LEU A 14 47.090 12.436 17.363 1.00 0.00 C +ATOM 212 HB2 LEU A 14 46.398 11.595 17.307 1.00 0.00 H +ATOM 213 HB3 LEU A 14 48.018 12.146 16.871 1.00 0.00 H +ATOM 214 CG LEU A 14 47.425 12.766 18.822 1.00 0.00 C +ATOM 215 HG LEU A 14 47.969 13.699 18.940 1.00 0.00 H +ATOM 216 CD1 LEU A 14 46.161 12.825 19.675 1.00 0.00 C +ATOM 217 HD11 LEU A 14 46.416 12.939 20.724 1.00 0.00 H +ATOM 218 HD12 LEU A 14 45.545 13.667 19.366 1.00 0.00 H +ATOM 219 HD13 LEU A 14 45.587 11.905 19.561 1.00 0.00 H +ATOM 220 CD2 LEU A 14 48.364 11.714 19.390 1.00 0.00 C +ATOM 221 HD21 LEU A 14 47.864 10.745 19.421 1.00 0.00 H +ATOM 222 HD22 LEU A 14 48.631 12.028 20.398 1.00 0.00 H +ATOM 223 HD23 LEU A 14 49.270 11.671 18.788 1.00 0.00 H +ATOM 224 N ARG A 15 46.440 15.813 17.680 1.00 0.00 N +ATOM 225 H ARG A 15 45.440 15.649 17.772 1.00 0.00 H +ATOM 226 CA ARG A 15 46.999 17.069 18.151 1.00 0.00 C +ATOM 227 HA ARG A 15 48.085 16.973 18.202 1.00 0.00 H +ATOM 228 C ARG A 15 46.550 17.274 19.536 1.00 0.00 C +ATOM 229 O ARG A 15 45.379 17.130 19.832 1.00 0.00 O +ATOM 230 CB ARG A 15 46.695 18.247 17.258 1.00 0.00 C +ATOM 231 HB2 ARG A 15 45.639 18.245 17.002 1.00 0.00 H +ATOM 232 HB3 ARG A 15 46.958 19.181 17.758 1.00 0.00 H +ATOM 233 CG ARG A 15 47.547 18.072 16.002 1.00 0.00 C +ATOM 234 HG2 ARG A 15 47.250 17.149 15.505 1.00 0.00 H +ATOM 235 HG3 ARG A 15 48.603 17.990 16.268 1.00 0.00 H +ATOM 236 CD ARG A 15 47.386 19.150 14.974 1.00 0.00 C +ATOM 237 HD2 ARG A 15 46.320 19.348 14.834 1.00 0.00 H +ATOM 238 HD3 ARG A 15 47.799 18.786 14.030 1.00 0.00 H +ATOM 239 NE ARG A 15 48.088 20.362 15.360 1.00 0.00 N +ATOM 240 HE ARG A 15 48.695 20.319 16.159 1.00 0.00 H +ATOM 241 CZ ARG A 15 47.987 21.518 14.710 1.00 0.00 C +ATOM 242 NH1 ARG A 15 47.226 21.645 13.621 1.00 0.00 N +ATOM 243 HH11 ARG A 15 46.664 20.858 13.336 1.00 0.00 H +ATOM 244 HH12 ARG A 15 47.151 22.523 13.140 1.00 0.00 H +ATOM 245 NH2 ARG A 15 48.682 22.561 15.145 1.00 0.00 N +ATOM 246 HH21 ARG A 15 49.257 22.479 15.964 1.00 0.00 H +ATOM 247 HH22 ARG A 15 48.667 23.424 14.632 1.00 0.00 H +ATOM 248 N LEU A 16 47.514 17.523 20.390 1.00 0.00 N +ATOM 249 H LEU A 16 48.472 17.551 20.080 1.00 0.00 H +ATOM 250 CA LEU A 16 47.218 17.658 21.785 1.00 0.00 C +ATOM 251 HA LEU A 16 46.274 17.154 21.997 1.00 0.00 H +ATOM 252 C LEU A 16 46.959 19.076 22.264 1.00 0.00 C +ATOM 253 O LEU A 16 46.706 19.257 23.444 1.00 0.00 O +ATOM 254 CB LEU A 16 48.249 16.968 22.683 1.00 0.00 C +ATOM 255 HB2 LEU A 16 47.976 17.119 23.726 1.00 0.00 H +ATOM 256 HB3 LEU A 16 49.215 17.450 22.526 1.00 0.00 H +ATOM 257 CG LEU A 16 48.403 15.456 22.445 1.00 0.00 C +ATOM 258 HG LEU A 16 48.709 15.269 21.415 1.00 0.00 H +ATOM 259 CD1 LEU A 16 49.492 14.938 23.379 1.00 0.00 C +ATOM 260 HD11 LEU A 16 49.200 15.110 24.416 1.00 0.00 H +ATOM 261 HD12 LEU A 16 49.644 13.872 23.218 1.00 0.00 H +ATOM 262 HD13 LEU A 16 50.427 15.463 23.182 1.00 0.00 H +ATOM 263 CD2 LEU A 16 47.109 14.692 22.732 1.00 0.00 C +ATOM 264 HD21 LEU A 16 46.759 14.929 23.736 1.00 0.00 H +ATOM 265 HD22 LEU A 16 47.303 13.626 22.666 1.00 0.00 H +ATOM 266 HD23 LEU A 16 46.340 14.962 22.010 1.00 0.00 H +ATOM 267 N LYS A 17 47.015 20.051 21.389 1.00 0.00 N +ATOM 268 H LYS A 17 47.136 19.841 20.411 1.00 0.00 H +ATOM 269 CA LYS A 17 46.708 21.436 21.780 1.00 0.00 C +ATOM 270 HA LYS A 17 46.274 21.469 22.780 1.00 0.00 H +ATOM 271 C LYS A 17 45.647 21.964 20.836 1.00 0.00 C +ATOM 272 O LYS A 17 45.673 21.516 19.697 1.00 0.00 O +ATOM 273 CB LYS A 17 48.009 22.241 21.801 1.00 0.00 C +ATOM 274 HB2 LYS A 17 48.618 21.900 20.961 1.00 0.00 H +ATOM 275 HB3 LYS A 17 48.568 21.999 22.706 1.00 0.00 H +ATOM 276 CG LYS A 17 47.832 23.733 21.621 1.00 0.00 C +ATOM 277 HG2 LYS A 17 46.885 24.052 21.204 1.00 0.00 H +ATOM 278 HG3 LYS A 17 48.576 24.034 20.881 1.00 0.00 H +ATOM 279 CD LYS A 17 48.147 24.536 22.878 1.00 0.00 C +ATOM 280 HD2 LYS A 17 48.756 25.388 22.568 1.00 0.00 H +ATOM 281 HD3 LYS A 17 48.743 23.961 23.588 1.00 0.00 H +ATOM 282 CE LYS A 17 46.887 25.089 23.559 1.00 0.00 C +ATOM 283 HE2 LYS A 17 46.356 24.247 23.995 1.00 0.00 H +ATOM 284 HE3 LYS A 17 46.246 25.528 22.787 1.00 0.00 H +ATOM 285 NZ LYS A 17 47.181 26.099 24.609 1.00 0.00 N +ATOM 286 HZ1 LYS A 17 47.766 25.675 25.322 1.00 0.00 H +ATOM 287 HZ2 LYS A 17 46.330 26.402 25.057 1.00 0.00 H +ATOM 288 HZ3 LYS A 17 47.677 26.886 24.210 1.00 0.00 H +ATOM 289 N ILE A 18 44.685 22.822 21.285 1.00 0.00 N +ATOM 290 H ILE A 18 44.661 23.042 22.270 1.00 0.00 H +ATOM 291 CA ILE A 18 43.607 23.297 20.400 1.00 0.00 C +ATOM 292 HA ILE A 18 42.937 22.460 20.204 1.00 0.00 H +ATOM 293 C ILE A 18 44.163 23.749 19.075 1.00 0.00 C +ATOM 294 O ILE A 18 45.220 24.375 19.087 1.00 0.00 O +ATOM 295 CB ILE A 18 42.789 24.435 21.027 1.00 0.00 C +ATOM 296 HB ILE A 18 43.471 25.222 21.356 1.00 0.00 H +ATOM 297 CG1 ILE A 18 42.046 23.902 22.247 1.00 0.00 C +ATOM 298 HG12 ILE A 18 42.768 23.616 23.011 1.00 0.00 H +ATOM 299 HG13 ILE A 18 41.459 23.026 21.971 1.00 0.00 H +ATOM 300 CG2 ILE A 18 41.792 25.056 20.026 1.00 0.00 C +ATOM 301 HG21 ILE A 18 40.786 25.211 20.397 1.00 0.00 H +ATOM 302 HG22 ILE A 18 41.627 24.425 19.157 1.00 0.00 H +ATOM 303 HG23 ILE A 18 42.174 26.026 19.704 1.00 0.00 H +ATOM 304 CD1 ILE A 18 41.103 24.937 22.842 1.00 0.00 C +ATOM 305 HD11 ILE A 18 41.566 25.923 22.846 1.00 0.00 H +ATOM 306 HD12 ILE A 18 40.143 24.962 22.331 1.00 0.00 H +ATOM 307 HD13 ILE A 18 40.884 24.658 23.873 1.00 0.00 H +ATOM 308 N TYR A 19 43.535 23.422 17.955 1.00 0.00 N +ATOM 309 H TYR A 19 42.685 22.868 17.985 1.00 0.00 H +ATOM 310 CA TYR A 19 44.045 23.872 16.666 1.00 0.00 C +ATOM 311 HA TYR A 19 44.568 24.819 16.807 1.00 0.00 H +ATOM 312 C TYR A 19 42.889 24.158 15.776 1.00 0.00 C +ATOM 313 O TYR A 19 41.730 23.848 16.121 1.00 0.00 O +ATOM 314 CB TYR A 19 45.041 22.891 15.991 1.00 0.00 C +ATOM 315 HB2 TYR A 19 45.489 23.372 15.122 1.00 0.00 H +ATOM 316 HB3 TYR A 19 45.843 22.659 16.694 1.00 0.00 H +ATOM 317 CG TYR A 19 44.361 21.618 15.572 1.00 0.00 C +ATOM 318 CD1 TYR A 19 44.131 20.630 16.525 1.00 0.00 C +ATOM 319 HD1 TYR A 19 44.437 20.786 17.552 1.00 0.00 H +ATOM 320 CD2 TYR A 19 43.928 21.420 14.259 1.00 0.00 C +ATOM 321 HD2 TYR A 19 44.168 22.152 13.518 1.00 0.00 H +ATOM 322 CE1 TYR A 19 43.477 19.449 16.165 1.00 0.00 C +ATOM 323 HE1 TYR A 19 43.282 18.681 16.897 1.00 0.00 H +ATOM 324 CE2 TYR A 19 43.295 20.241 13.873 1.00 0.00 C +ATOM 325 HE2 TYR A 19 42.972 20.071 12.856 1.00 0.00 H +ATOM 326 CZ TYR A 19 43.064 19.266 14.846 1.00 0.00 C +ATOM 327 OH TYR A 19 42.481 18.075 14.502 1.00 0.00 O +ATOM 328 HH TYR A 19 42.853 17.321 14.960 1.00 0.00 H +ATOM 329 N LYS A 20 43.181 24.761 14.644 1.00 0.00 N +ATOM 330 H LYS A 20 44.134 24.941 14.372 1.00 0.00 H +ATOM 331 CA LYS A 20 42.100 25.017 13.730 1.00 0.00 C +ATOM 332 HA LYS A 20 41.138 24.972 14.231 1.00 0.00 H +ATOM 333 C LYS A 20 42.106 23.969 12.668 1.00 0.00 C +ATOM 334 O LYS A 20 43.183 23.620 12.162 1.00 0.00 O +ATOM 335 CB LYS A 20 42.189 26.386 13.078 1.00 0.00 C +ATOM 336 HB2 LYS A 20 41.448 26.414 12.279 1.00 0.00 H +ATOM 337 HB3 LYS A 20 43.174 26.533 12.631 1.00 0.00 H +ATOM 338 CG LYS A 20 41.893 27.487 14.044 1.00 0.00 C +ATOM 339 HG2 LYS A 20 42.813 27.714 14.585 1.00 0.00 H +ATOM 340 HG3 LYS A 20 41.146 27.164 14.772 1.00 0.00 H +ATOM 341 CD LYS A 20 41.374 28.731 13.368 1.00 0.00 C +ATOM 342 HD2 LYS A 20 40.302 28.697 13.333 1.00 0.00 H +ATOM 343 HD3 LYS A 20 41.778 28.800 12.356 1.00 0.00 H +ATOM 344 CE LYS A 20 41.737 29.991 14.136 1.00 0.00 C +ATOM 345 HE2 LYS A 20 42.815 29.973 14.322 1.00 0.00 H +ATOM 346 HE3 LYS A 20 41.242 29.940 15.113 1.00 0.00 H +ATOM 347 NZ LYS A 20 41.380 31.273 13.461 1.00 0.00 N +ATOM 348 HZ1 LYS A 20 41.850 31.343 12.569 1.00 0.00 H +ATOM 349 HZ2 LYS A 20 41.633 32.066 14.038 1.00 0.00 H +ATOM 350 HZ3 LYS A 20 40.379 31.298 13.303 1.00 0.00 H +ATOM 351 N ASP A 21 40.913 23.515 12.339 1.00 0.00 N +ATOM 352 H ASP A 21 40.083 23.853 12.806 1.00 0.00 H +ATOM 353 CA ASP A 21 40.772 22.504 11.330 1.00 0.00 C +ATOM 354 HA ASP A 21 41.640 21.850 11.413 1.00 0.00 H +ATOM 355 C ASP A 21 40.852 23.066 9.911 1.00 0.00 C +ATOM 356 O ASP A 21 41.129 24.248 9.713 1.00 0.00 O +ATOM 357 CB ASP A 21 39.586 21.575 11.611 1.00 0.00 C +ATOM 358 HB2 ASP A 21 39.771 20.650 11.062 1.00 0.00 H +ATOM 359 HB3 ASP A 21 39.606 21.302 12.647 1.00 0.00 H +ATOM 360 CG ASP A 21 38.238 22.054 11.192 1.00 0.00 C +ATOM 361 OD1 ASP A 21 38.244 23.261 10.763 1.00 0.00 O +ATOM 362 OD2 ASP A 21 37.238 21.365 11.231 1.00 0.00 O +ATOM 363 N THR A 22 40.591 22.249 8.909 1.00 0.00 N +ATOM 364 H THR A 22 40.276 21.304 9.073 1.00 0.00 H +ATOM 365 CA THR A 22 40.721 22.757 7.555 1.00 0.00 C +ATOM 366 HA THR A 22 41.702 23.223 7.462 1.00 0.00 H +ATOM 367 C THR A 22 39.731 23.806 7.224 1.00 0.00 C +ATOM 368 O THR A 22 39.948 24.545 6.255 1.00 0.00 O +ATOM 369 CB THR A 22 40.641 21.676 6.486 1.00 0.00 C +ATOM 370 HB THR A 22 40.999 22.064 5.531 1.00 0.00 H +ATOM 371 CG2 THR A 22 41.479 20.479 6.931 1.00 0.00 C +ATOM 372 HG21 THR A 22 40.974 19.937 7.731 1.00 0.00 H +ATOM 373 HG22 THR A 22 42.473 20.787 7.257 1.00 0.00 H +ATOM 374 HG23 THR A 22 41.591 19.809 6.079 1.00 0.00 H +ATOM 375 OG1 THR A 22 39.297 21.284 6.382 1.00 0.00 O +ATOM 376 HG1 THR A 22 38.725 22.063 6.409 1.00 0.00 H +ATOM 377 N GLU A 23 38.658 23.848 8.002 1.00 0.00 N +ATOM 378 H GLU A 23 38.593 23.289 8.852 1.00 0.00 H +ATOM 379 CA GLU A 23 37.607 24.826 7.752 1.00 0.00 C +ATOM 380 HA GLU A 23 37.627 25.167 6.716 1.00 0.00 H +ATOM 381 C GLU A 23 37.802 26.042 8.608 1.00 0.00 C +ATOM 382 O GLU A 23 37.086 27.000 8.472 1.00 0.00 O +ATOM 383 CB GLU A 23 36.229 24.245 8.029 1.00 0.00 C +ATOM 384 HB2 GLU A 23 35.475 25.032 8.001 1.00 0.00 H +ATOM 385 HB3 GLU A 23 36.223 23.839 9.041 1.00 0.00 H +ATOM 386 CG GLU A 23 35.803 23.119 7.062 1.00 0.00 C +ATOM 387 HG2 GLU A 23 36.568 22.339 7.066 1.00 0.00 H +ATOM 388 HG3 GLU A 23 34.886 22.670 7.453 1.00 0.00 H +ATOM 389 CD GLU A 23 35.537 23.554 5.641 1.00 0.00 C +ATOM 390 OE1 GLU A 23 34.990 24.737 5.534 1.00 0.00 O +ATOM 391 OE2 GLU A 23 35.788 22.854 4.684 1.00 0.00 O +ATOM 392 N GLY A 24 38.802 25.975 9.498 1.00 0.00 N +ATOM 393 H GLY A 24 39.336 25.113 9.550 1.00 0.00 H +ATOM 394 CA GLY A 24 39.125 27.029 10.418 1.00 0.00 C +ATOM 395 HA2 GLY A 24 38.829 27.990 9.998 1.00 0.00 H +ATOM 396 HA3 GLY A 24 40.202 27.030 10.564 1.00 0.00 H +ATOM 397 C GLY A 24 38.453 26.867 11.772 1.00 0.00 C +ATOM 398 O GLY A 24 38.416 27.826 12.506 1.00 0.00 O +ATOM 399 N TYR A 25 37.953 25.681 12.130 1.00 0.00 N +ATOM 400 H TYR A 25 37.989 24.884 11.492 1.00 0.00 H +ATOM 401 CA TYR A 25 37.311 25.534 13.435 1.00 0.00 C +ATOM 402 HA TYR A 25 37.017 26.517 13.799 1.00 0.00 H +ATOM 403 C TYR A 25 38.194 24.930 14.469 1.00 0.00 C +ATOM 404 O TYR A 25 39.019 24.051 14.196 1.00 0.00 O +ATOM 405 CB TYR A 25 36.048 24.689 13.435 1.00 0.00 C +ATOM 406 HB2 TYR A 25 36.320 23.657 13.204 1.00 0.00 H +ATOM 407 HB3 TYR A 25 35.595 24.721 14.422 1.00 0.00 H +ATOM 408 CG TYR A 25 35.055 25.172 12.447 1.00 0.00 C +ATOM 409 CD1 TYR A 25 34.659 26.507 12.443 1.00 0.00 C +ATOM 410 HD1 TYR A 25 35.081 27.207 13.151 1.00 0.00 H +ATOM 411 CD2 TYR A 25 34.486 24.293 11.532 1.00 0.00 C +ATOM 412 HD2 TYR A 25 34.842 23.268 11.492 1.00 0.00 H +ATOM 413 CE1 TYR A 25 33.697 26.962 11.544 1.00 0.00 C +ATOM 414 HE1 TYR A 25 33.391 27.998 11.558 1.00 0.00 H +ATOM 415 CE2 TYR A 25 33.549 24.738 10.605 1.00 0.00 C +ATOM 416 HE2 TYR A 25 33.177 24.075 9.841 1.00 0.00 H +ATOM 417 CZ TYR A 25 33.155 26.077 10.613 1.00 0.00 C +ATOM 418 OH TYR A 25 32.235 26.533 9.711 1.00 0.00 O +ATOM 419 HH TYR A 25 32.508 27.385 9.363 1.00 0.00 H +ATOM 420 N TYR A 26 37.986 25.431 15.671 1.00 0.00 N +ATOM 421 H TYR A 26 37.244 26.105 15.791 1.00 0.00 H +ATOM 422 CA TYR A 26 38.655 24.959 16.849 1.00 0.00 C +ATOM 423 HA TYR A 26 39.722 25.066 16.681 1.00 0.00 H +ATOM 424 C TYR A 26 38.376 23.476 17.054 1.00 0.00 C +ATOM 425 O TYR A 26 37.220 23.074 17.179 1.00 0.00 O +ATOM 426 CB TYR A 26 38.266 25.826 18.083 1.00 0.00 C +ATOM 427 HB2 TYR A 26 37.180 25.880 18.164 1.00 0.00 H +ATOM 428 HB3 TYR A 26 38.655 25.341 18.977 1.00 0.00 H +ATOM 429 CG TYR A 26 38.866 27.223 17.996 1.00 0.00 C +ATOM 430 CD1 TYR A 26 40.242 27.370 17.843 1.00 0.00 C +ATOM 431 HD1 TYR A 26 40.875 26.497 17.790 1.00 0.00 H +ATOM 432 CD2 TYR A 26 38.084 28.379 18.072 1.00 0.00 C +ATOM 433 HD2 TYR A 26 37.011 28.289 18.193 1.00 0.00 H +ATOM 434 CE1 TYR A 26 40.823 28.632 17.735 1.00 0.00 C +ATOM 435 HE1 TYR A 26 41.891 28.738 17.625 1.00 0.00 H +ATOM 436 CE2 TYR A 26 38.646 29.655 17.965 1.00 0.00 C +ATOM 437 HE2 TYR A 26 38.015 30.505 18.042 1.00 0.00 H +ATOM 438 CZ TYR A 26 40.021 29.774 17.828 1.00 0.00 C +ATOM 439 OH TYR A 26 40.604 31.010 17.739 1.00 0.00 O +ATOM 440 HH TYR A 26 39.938 31.700 17.838 1.00 0.00 H +ATOM 441 N THR A 27 39.483 22.696 17.027 1.00 0.00 N +ATOM 442 H THR A 27 40.380 23.137 16.879 1.00 0.00 H +ATOM 443 CA THR A 27 39.472 21.238 17.137 1.00 0.00 C +ATOM 444 HA THR A 27 38.510 20.865 17.482 1.00 0.00 H +ATOM 445 C THR A 27 40.582 20.830 18.109 1.00 0.00 C +ATOM 446 O THR A 27 41.452 21.633 18.378 1.00 0.00 O +ATOM 447 CB THR A 27 39.771 20.705 15.687 1.00 0.00 C +ATOM 448 HB THR A 27 40.733 21.120 15.380 1.00 0.00 H +ATOM 449 CG2 THR A 27 39.882 19.191 15.535 1.00 0.00 C +ATOM 450 HG21 THR A 27 40.661 18.785 16.171 1.00 0.00 H +ATOM 451 HG22 THR A 27 38.926 18.745 15.801 1.00 0.00 H +ATOM 452 HG23 THR A 27 40.089 18.953 14.492 1.00 0.00 H +ATOM 453 OG1 THR A 27 38.818 21.190 14.795 1.00 0.00 O +ATOM 454 HG1 THR A 27 38.974 22.134 14.645 1.00 0.00 H +ATOM 455 N ILE A 28 40.590 19.602 18.636 1.00 0.00 N +ATOM 456 H ILE A 28 39.816 18.981 18.411 1.00 0.00 H +ATOM 457 CA ILE A 28 41.647 19.066 19.488 1.00 0.00 C +ATOM 458 HA ILE A 28 42.601 19.482 19.161 1.00 0.00 H +ATOM 459 C ILE A 28 41.678 17.543 19.260 1.00 0.00 C +ATOM 460 O ILE A 28 40.697 16.964 18.751 1.00 0.00 O +ATOM 461 CB ILE A 28 41.436 19.422 20.971 1.00 0.00 C +ATOM 462 HB ILE A 28 41.178 20.482 21.009 1.00 0.00 H +ATOM 463 CG1 ILE A 28 42.691 19.176 21.819 1.00 0.00 C +ATOM 464 HG12 ILE A 28 43.556 19.034 21.170 1.00 0.00 H +ATOM 465 HG13 ILE A 28 42.571 18.258 22.391 1.00 0.00 H +ATOM 466 CG2 ILE A 28 40.252 18.616 21.503 1.00 0.00 C +ATOM 467 HG21 ILE A 28 40.063 18.915 22.526 1.00 0.00 H +ATOM 468 HG22 ILE A 28 40.457 17.545 21.516 1.00 0.00 H +ATOM 469 HG23 ILE A 28 39.356 18.807 20.910 1.00 0.00 H +ATOM 470 CD1 ILE A 28 43.034 20.298 22.758 1.00 0.00 C +ATOM 471 HD11 ILE A 28 42.229 21.020 22.834 1.00 0.00 H +ATOM 472 HD12 ILE A 28 43.941 20.776 22.429 1.00 0.00 H +ATOM 473 HD13 ILE A 28 43.239 19.890 23.747 1.00 0.00 H +ATOM 474 N GLY A 29 42.767 16.884 19.618 1.00 0.00 N +ATOM 475 H GLY A 29 43.583 17.380 19.955 1.00 0.00 H +ATOM 476 CA GLY A 29 42.837 15.417 19.536 1.00 0.00 C +ATOM 477 HA2 GLY A 29 43.754 15.079 20.017 1.00 0.00 H +ATOM 478 HA3 GLY A 29 42.002 15.001 20.102 1.00 0.00 H +ATOM 479 C GLY A 29 42.808 14.845 18.133 1.00 0.00 C +ATOM 480 O GLY A 29 43.586 15.262 17.289 1.00 0.00 O +ATOM 481 N ILE A 30 41.957 13.840 17.922 1.00 0.00 N +ATOM 482 H ILE A 30 41.328 13.557 18.659 1.00 0.00 H +ATOM 483 CA ILE A 30 41.831 13.198 16.635 1.00 0.00 C +ATOM 484 HA ILE A 30 42.674 13.488 16.007 1.00 0.00 H +ATOM 485 C ILE A 30 40.600 13.652 15.897 1.00 0.00 C +ATOM 486 O ILE A 30 39.627 12.922 15.734 1.00 0.00 O +ATOM 487 CB ILE A 30 41.887 11.675 16.745 1.00 0.00 C +ATOM 488 HB ILE A 30 41.031 11.308 17.314 1.00 0.00 H +ATOM 489 CG1 ILE A 30 43.189 11.241 17.409 1.00 0.00 C +ATOM 490 HG12 ILE A 30 43.972 11.095 16.664 1.00 0.00 H +ATOM 491 HG13 ILE A 30 43.564 12.011 18.078 1.00 0.00 H +ATOM 492 CG2 ILE A 30 41.884 11.099 15.340 1.00 0.00 C +ATOM 493 HG21 ILE A 30 42.084 10.029 15.390 1.00 0.00 H +ATOM 494 HG22 ILE A 30 40.921 11.189 14.842 1.00 0.00 H +ATOM 495 HG23 ILE A 30 42.647 11.560 14.721 1.00 0.00 H +ATOM 496 CD1 ILE A 30 43.079 9.984 18.253 1.00 0.00 C +ATOM 497 HD11 ILE A 30 44.056 9.747 18.676 1.00 0.00 H +ATOM 498 HD12 ILE A 30 42.376 10.139 19.069 1.00 0.00 H +ATOM 499 HD13 ILE A 30 42.760 9.152 17.629 1.00 0.00 H +ATOM 500 N GLY A 31 40.643 14.898 15.455 1.00 0.00 N +ATOM 501 H GLY A 31 41.492 15.434 15.525 1.00 0.00 H +ATOM 502 CA GLY A 31 39.510 15.413 14.721 1.00 0.00 C +ATOM 503 HA2 GLY A 31 39.810 16.337 14.226 1.00 0.00 H +ATOM 504 HA3 GLY A 31 39.223 14.709 13.938 1.00 0.00 H +ATOM 505 C GLY A 31 38.278 15.720 15.570 1.00 0.00 C +ATOM 506 O GLY A 31 37.159 15.738 15.072 1.00 0.00 O +ATOM 507 N HIS A 32 38.456 16.020 16.845 1.00 0.00 N +ATOM 508 H HIS A 32 39.376 16.061 17.259 1.00 0.00 H +ATOM 509 CA HIS A 32 37.278 16.327 17.647 1.00 0.00 C +ATOM 510 HA HIS A 32 36.428 15.723 17.319 1.00 0.00 H +ATOM 511 C HIS A 32 36.906 17.797 17.524 1.00 0.00 C +ATOM 512 O HIS A 32 37.581 18.662 18.150 1.00 0.00 O +ATOM 513 CB HIS A 32 37.519 15.962 19.138 1.00 0.00 C +ATOM 514 HB2 HIS A 32 37.795 14.909 19.210 1.00 0.00 H +ATOM 515 HB3 HIS A 32 38.335 16.558 19.542 1.00 0.00 H +ATOM 516 CG HIS A 32 36.299 16.200 19.977 1.00 0.00 C +ATOM 517 CD2 HIS A 32 35.982 17.242 20.831 1.00 0.00 C +ATOM 518 HD2 HIS A 32 36.595 18.104 21.040 1.00 0.00 H +ATOM 519 ND1 HIS A 32 35.223 15.326 19.973 1.00 0.00 N +ATOM 520 HD1 HIS A 32 35.146 14.445 19.457 1.00 0.00 H +ATOM 521 CE1 HIS A 32 34.288 15.829 20.776 1.00 0.00 C +ATOM 522 HE1 HIS A 32 33.327 15.367 20.963 1.00 0.00 H +ATOM 523 NE2 HIS A 32 34.720 16.984 21.307 1.00 0.00 N +ATOM 524 N LEU A 33 35.868 18.122 16.745 1.00 0.00 N +ATOM 525 H LEU A 33 35.401 17.388 16.231 1.00 0.00 H +ATOM 526 CA LEU A 33 35.424 19.499 16.602 1.00 0.00 C +ATOM 527 HA LEU A 33 36.275 20.083 16.246 1.00 0.00 H +ATOM 528 C LEU A 33 34.976 20.045 17.964 1.00 0.00 C +ATOM 529 O LEU A 33 34.216 19.449 18.719 1.00 0.00 O +ATOM 530 CB LEU A 33 34.287 19.581 15.577 1.00 0.00 C +ATOM 531 HB2 LEU A 33 33.500 18.886 15.875 1.00 0.00 H +ATOM 532 HB3 LEU A 33 34.669 19.266 14.604 1.00 0.00 H +ATOM 533 CG LEU A 33 33.682 20.976 15.459 1.00 0.00 C +ATOM 534 HG LEU A 33 33.271 21.305 16.413 1.00 0.00 H +ATOM 535 CD1 LEU A 33 34.747 21.958 15.002 1.00 0.00 C +ATOM 536 HD11 LEU A 33 35.190 21.626 14.060 1.00 0.00 H +ATOM 537 HD12 LEU A 33 35.533 22.068 15.738 1.00 0.00 H +ATOM 538 HD13 LEU A 33 34.293 22.936 14.860 1.00 0.00 H +ATOM 539 CD2 LEU A 33 32.569 20.989 14.439 1.00 0.00 C +ATOM 540 HD21 LEU A 33 32.949 20.658 13.471 1.00 0.00 H +ATOM 541 HD22 LEU A 33 31.774 20.319 14.768 1.00 0.00 H +ATOM 542 HD23 LEU A 33 32.179 22.000 14.358 1.00 0.00 H +ATOM 543 N LEU A 34 35.461 21.180 18.344 1.00 0.00 N +ATOM 544 H LEU A 34 36.135 21.687 17.782 1.00 0.00 H +ATOM 545 CA LEU A 34 35.025 21.681 19.619 1.00 0.00 C +ATOM 546 HA LEU A 34 34.673 20.905 20.296 1.00 0.00 H +ATOM 547 C LEU A 34 33.848 22.660 19.482 1.00 0.00 C +ATOM 548 O LEU A 34 32.879 22.609 20.244 1.00 0.00 O +ATOM 549 CB LEU A 34 36.199 22.393 20.317 1.00 0.00 C +ATOM 550 HB2 LEU A 34 36.672 23.076 19.615 1.00 0.00 H +ATOM 551 HB3 LEU A 34 35.793 23.004 21.126 1.00 0.00 H +ATOM 552 CG LEU A 34 37.242 21.463 20.913 1.00 0.00 C +ATOM 553 HG LEU A 34 37.605 20.755 20.168 1.00 0.00 H +ATOM 554 CD1 LEU A 34 38.384 22.324 21.390 1.00 0.00 C +ATOM 555 HD11 LEU A 34 38.024 23.077 22.093 1.00 0.00 H +ATOM 556 HD12 LEU A 34 38.857 22.814 20.539 1.00 0.00 H +ATOM 557 HD13 LEU A 34 39.125 21.700 21.887 1.00 0.00 H +ATOM 558 CD2 LEU A 34 36.667 20.723 22.113 1.00 0.00 C +ATOM 559 HD21 LEU A 34 35.818 20.107 21.821 1.00 0.00 H +ATOM 560 HD22 LEU A 34 36.341 21.428 22.878 1.00 0.00 H +ATOM 561 HD23 LEU A 34 37.417 20.053 22.517 1.00 0.00 H +ATOM 562 N THR A 35 33.987 23.592 18.521 1.00 0.00 N +ATOM 563 H THR A 35 34.828 23.580 17.956 1.00 0.00 H +ATOM 564 CA THR A 35 32.986 24.642 18.256 1.00 0.00 C +ATOM 565 HA THR A 35 31.992 24.196 18.262 1.00 0.00 H +ATOM 566 C THR A 35 33.221 25.336 16.932 1.00 0.00 C +ATOM 567 O THR A 35 34.380 25.468 16.510 1.00 0.00 O +ATOM 568 CB THR A 35 33.033 25.769 19.344 1.00 0.00 C +ATOM 569 HB THR A 35 32.786 25.321 20.306 1.00 0.00 H +ATOM 570 CG2 THR A 35 34.398 26.431 19.470 1.00 0.00 C +ATOM 571 HG21 THR A 35 35.169 25.681 19.639 1.00 0.00 H +ATOM 572 HG22 THR A 35 34.380 27.110 20.321 1.00 0.00 H +ATOM 573 HG23 THR A 35 34.637 27.008 18.576 1.00 0.00 H +ATOM 574 OG1 THR A 35 32.100 26.789 19.087 1.00 0.00 O +ATOM 575 HG1 THR A 35 31.531 26.815 19.865 1.00 0.00 H +ATOM 576 N LYS A 36 32.148 25.842 16.314 1.00 0.00 N +ATOM 577 H LYS A 36 31.245 25.753 16.755 1.00 0.00 H +ATOM 578 CA LYS A 36 32.293 26.619 15.096 1.00 0.00 C +ATOM 579 HA LYS A 36 33.232 26.339 14.616 1.00 0.00 H +ATOM 580 C LYS A 36 32.444 28.121 15.358 1.00 0.00 C +ATOM 581 O LYS A 36 32.611 28.885 14.434 1.00 0.00 O +ATOM 582 CB LYS A 36 31.229 26.378 14.104 1.00 0.00 C +ATOM 583 HB2 LYS A 36 30.267 26.690 14.514 1.00 0.00 H +ATOM 584 HB3 LYS A 36 31.426 26.945 13.193 1.00 0.00 H +ATOM 585 CG LYS A 36 31.191 24.899 13.772 1.00 0.00 C +ATOM 586 HG2 LYS A 36 30.989 24.316 14.671 1.00 0.00 H +ATOM 587 HG3 LYS A 36 32.160 24.594 13.372 1.00 0.00 H +ATOM 588 CD LYS A 36 30.131 24.557 12.782 1.00 0.00 C +ATOM 589 HD2 LYS A 36 29.159 24.895 13.146 1.00 0.00 H +ATOM 590 HD3 LYS A 36 30.358 25.093 11.857 1.00 0.00 H +ATOM 591 CE LYS A 36 30.071 23.077 12.513 1.00 0.00 C +ATOM 592 HE2 LYS A 36 31.049 22.659 12.771 1.00 0.00 H +ATOM 593 HE3 LYS A 36 29.337 22.622 13.186 1.00 0.00 H +ATOM 594 NZ LYS A 36 29.787 22.724 11.102 1.00 0.00 N +ATOM 595 HZ1 LYS A 36 28.880 23.071 10.818 1.00 0.00 H +ATOM 596 HZ2 LYS A 36 29.820 21.720 10.969 1.00 0.00 H +ATOM 597 HZ3 LYS A 36 30.490 23.141 10.501 1.00 0.00 H +ATOM 598 N SER A 37 32.383 28.507 16.622 1.00 0.00 N +ATOM 599 H SER A 37 32.341 27.799 17.344 1.00 0.00 H +ATOM 600 CA SER A 37 32.532 29.893 17.028 1.00 0.00 C +ATOM 601 HA SER A 37 31.854 30.448 16.390 1.00 0.00 H +ATOM 602 C SER A 37 33.987 30.315 16.900 1.00 0.00 C +ATOM 603 O SER A 37 34.918 29.529 17.107 1.00 0.00 O +ATOM 604 CB SER A 37 32.048 30.129 18.454 1.00 0.00 C +ATOM 605 HB2 SER A 37 31.915 29.185 18.973 1.00 0.00 H +ATOM 606 HB3 SER A 37 31.093 30.655 18.434 1.00 0.00 H +ATOM 607 OG SER A 37 33.007 30.894 19.157 1.00 0.00 O +ATOM 608 HG SER A 37 32.790 30.822 20.090 1.00 0.00 H +ATOM 609 N PRO A 38 34.200 31.589 16.582 1.00 0.00 N +ATOM 610 CA PRO A 38 35.528 32.147 16.378 1.00 0.00 C +ATOM 611 HA PRO A 38 36.091 31.482 15.722 1.00 0.00 H +ATOM 612 C PRO A 38 36.327 32.364 17.654 1.00 0.00 C +ATOM 613 O PRO A 38 37.517 32.682 17.626 1.00 0.00 O +ATOM 614 CB PRO A 38 35.285 33.473 15.664 1.00 0.00 C +ATOM 615 HB2 PRO A 38 36.051 33.662 14.911 1.00 0.00 H +ATOM 616 HB3 PRO A 38 35.281 34.288 16.391 1.00 0.00 H +ATOM 617 CG PRO A 38 33.907 33.383 15.040 1.00 0.00 C +ATOM 618 HG2 PRO A 38 33.388 34.342 15.081 1.00 0.00 H +ATOM 619 HG3 PRO A 38 34.008 33.059 14.003 1.00 0.00 H +ATOM 620 CD PRO A 38 33.162 32.324 15.811 1.00 0.00 C +ATOM 621 HD2 PRO A 38 32.456 32.794 16.498 1.00 0.00 H +ATOM 622 HD3 PRO A 38 32.649 31.694 15.083 1.00 0.00 H +ATOM 623 N SER A 39 35.658 32.152 18.774 1.00 0.00 N +ATOM 624 H SER A 39 34.718 31.774 18.722 1.00 0.00 H +ATOM 625 CA SER A 39 36.266 32.383 20.065 1.00 0.00 C +ATOM 626 HA SER A 39 36.959 33.215 19.932 1.00 0.00 H +ATOM 627 C SER A 39 37.049 31.257 20.656 1.00 0.00 C +ATOM 628 O SER A 39 36.532 30.169 20.948 1.00 0.00 O +ATOM 629 CB SER A 39 35.236 32.920 21.057 1.00 0.00 C +ATOM 630 HB2 SER A 39 34.410 32.215 21.155 1.00 0.00 H +ATOM 631 HB3 SER A 39 34.859 33.884 20.712 1.00 0.00 H +ATOM 632 OG SER A 39 35.898 33.065 22.327 1.00 0.00 O +ATOM 633 HG SER A 39 35.616 33.918 22.679 1.00 0.00 H +ATOM 634 N LEU A 40 38.306 31.581 20.913 1.00 0.00 N +ATOM 635 H LEU A 40 38.679 32.469 20.614 1.00 0.00 H +ATOM 636 CA LEU A 40 39.160 30.610 21.507 1.00 0.00 C +ATOM 637 HA LEU A 40 39.024 29.688 20.938 1.00 0.00 H +ATOM 638 C LEU A 40 38.685 30.309 22.910 1.00 0.00 C +ATOM 639 O LEU A 40 38.960 29.279 23.522 1.00 0.00 O +ATOM 640 CB LEU A 40 40.647 30.982 21.418 1.00 0.00 C +ATOM 641 HB2 LEU A 40 40.789 31.952 21.897 1.00 0.00 H +ATOM 642 HB3 LEU A 40 40.956 31.059 20.377 1.00 0.00 H +ATOM 643 CG LEU A 40 41.487 29.947 22.142 1.00 0.00 C +ATOM 644 HG LEU A 40 41.184 29.801 23.172 1.00 0.00 H +ATOM 645 CD1 LEU A 40 41.447 28.628 21.386 1.00 0.00 C +ATOM 646 HD11 LEU A 40 41.708 28.785 20.341 1.00 0.00 H +ATOM 647 HD12 LEU A 40 42.170 27.943 21.822 1.00 0.00 H +ATOM 648 HD13 LEU A 40 40.467 28.167 21.451 1.00 0.00 H +ATOM 649 CD2 LEU A 40 42.907 30.451 22.271 1.00 0.00 C +ATOM 650 HD21 LEU A 40 43.517 29.712 22.785 1.00 0.00 H +ATOM 651 HD22 LEU A 40 43.325 30.630 21.279 1.00 0.00 H +ATOM 652 HD23 LEU A 40 42.920 31.383 22.837 1.00 0.00 H +ATOM 653 N ASN A 41 37.941 31.227 23.459 1.00 0.00 N +ATOM 654 H ASN A 41 37.664 32.055 22.952 1.00 0.00 H +ATOM 655 CA ASN A 41 37.459 30.952 24.792 1.00 0.00 C +ATOM 656 HA ASN A 41 38.230 30.425 25.357 1.00 0.00 H +ATOM 657 C ASN A 41 36.267 30.047 24.772 1.00 0.00 C +ATOM 658 O ASN A 41 36.145 29.189 25.623 1.00 0.00 O +ATOM 659 CB ASN A 41 37.213 32.214 25.617 1.00 0.00 C +ATOM 660 HB2 ASN A 41 36.991 31.931 26.646 1.00 0.00 H +ATOM 661 HB3 ASN A 41 36.354 32.755 25.223 1.00 0.00 H +ATOM 662 CG ASN A 41 38.424 33.116 25.635 1.00 0.00 C +ATOM 663 ND2 ASN A 41 38.397 34.140 24.783 1.00 0.00 N +ATOM 664 HD21 ASN A 41 39.178 34.774 24.832 1.00 0.00 H +ATOM 665 HD22 ASN A 41 37.591 34.327 24.224 1.00 0.00 H +ATOM 666 OD1 ASN A 41 39.371 32.893 26.415 1.00 0.00 O +ATOM 667 N ALA A 42 35.381 30.254 23.789 1.00 0.00 N +ATOM 668 H ALA A 42 35.547 30.961 23.086 1.00 0.00 H +ATOM 669 CA ALA A 42 34.251 29.364 23.692 1.00 0.00 C +ATOM 670 HA ALA A 42 33.722 29.362 24.648 1.00 0.00 H +ATOM 671 C ALA A 42 34.809 27.944 23.486 1.00 0.00 C +ATOM 672 O ALA A 42 34.354 26.993 24.106 1.00 0.00 O +ATOM 673 CB ALA A 42 33.267 29.799 22.625 1.00 0.00 C +ATOM 674 HB1 ALA A 42 32.892 30.801 22.838 1.00 0.00 H +ATOM 675 HB2 ALA A 42 32.430 29.098 22.608 1.00 0.00 H +ATOM 676 HB3 ALA A 42 33.759 29.784 21.652 1.00 0.00 H +ATOM 677 N ALA A 43 35.885 27.843 22.679 1.00 0.00 N +ATOM 678 H ALA A 43 36.188 28.660 22.160 1.00 0.00 H +ATOM 679 CA ALA A 43 36.550 26.572 22.425 1.00 0.00 C +ATOM 680 HA ALA A 43 35.820 25.840 22.074 1.00 0.00 H +ATOM 681 C ALA A 43 37.162 26.051 23.687 1.00 0.00 C +ATOM 682 O ALA A 43 37.089 24.846 23.988 1.00 0.00 O +ATOM 683 CB ALA A 43 37.676 26.701 21.398 1.00 0.00 C +ATOM 684 HB1 ALA A 43 38.438 27.385 21.759 1.00 0.00 H +ATOM 685 HB2 ALA A 43 37.265 27.092 20.469 1.00 0.00 H +ATOM 686 HB3 ALA A 43 38.118 25.722 21.216 1.00 0.00 H +ATOM 687 N LYS A 44 37.782 26.924 24.440 1.00 0.00 N +ATOM 688 H LYS A 44 37.900 27.884 24.138 1.00 0.00 H +ATOM 689 CA LYS A 44 38.361 26.453 25.685 1.00 0.00 C +ATOM 690 HA LYS A 44 38.958 25.565 25.471 1.00 0.00 H +ATOM 691 C LYS A 44 37.291 25.931 26.656 1.00 0.00 C +ATOM 692 O LYS A 44 37.471 24.939 27.350 1.00 0.00 O +ATOM 693 CB LYS A 44 39.283 27.458 26.348 1.00 0.00 C +ATOM 694 HB2 LYS A 44 39.220 27.331 27.431 1.00 0.00 H +ATOM 695 HB3 LYS A 44 38.933 28.465 26.126 1.00 0.00 H +ATOM 696 CG LYS A 44 40.757 27.326 25.966 1.00 0.00 C +ATOM 697 HG2 LYS A 44 41.149 26.396 26.381 1.00 0.00 H +ATOM 698 HG3 LYS A 44 40.824 27.272 24.879 1.00 0.00 H +ATOM 699 CD LYS A 44 41.630 28.498 26.431 1.00 0.00 C +ATOM 700 HD2 LYS A 44 41.219 29.428 26.031 1.00 0.00 H +ATOM 701 HD3 LYS A 44 41.550 28.546 27.519 1.00 0.00 H +ATOM 702 CE LYS A 44 43.094 28.399 26.031 1.00 0.00 C +ATOM 703 HE2 LYS A 44 43.283 27.345 25.809 1.00 0.00 H +ATOM 704 HE3 LYS A 44 43.254 28.967 25.109 1.00 0.00 H +ATOM 705 NZ LYS A 44 44.026 28.825 27.093 1.00 0.00 N +ATOM 706 HZ1 LYS A 44 44.224 29.816 27.031 1.00 0.00 H +ATOM 707 HZ2 LYS A 44 44.890 28.302 27.093 1.00 0.00 H +ATOM 708 HZ3 LYS A 44 43.628 28.672 28.017 1.00 0.00 H +ATOM 709 N SER A 45 36.163 26.603 26.693 1.00 0.00 N +ATOM 710 H SER A 45 36.074 27.433 26.122 1.00 0.00 H +ATOM 711 CA SER A 45 35.063 26.203 27.552 1.00 0.00 C +ATOM 712 HA SER A 45 35.433 26.156 28.578 1.00 0.00 H +ATOM 713 C SER A 45 34.475 24.822 27.226 1.00 0.00 C +ATOM 714 O SER A 45 34.172 24.035 28.100 1.00 0.00 O +ATOM 715 CB SER A 45 33.998 27.276 27.444 1.00 0.00 C +ATOM 716 HB2 SER A 45 33.163 26.933 26.830 1.00 0.00 H +ATOM 717 HB3 SER A 45 34.401 28.185 27.001 1.00 0.00 H +ATOM 718 OG SER A 45 33.557 27.589 28.714 1.00 0.00 O +ATOM 719 HG SER A 45 34.310 27.858 29.244 1.00 0.00 H +ATOM 720 N GLU A 46 34.278 24.584 25.943 1.00 0.00 N +ATOM 721 H GLU A 46 34.470 25.327 25.278 1.00 0.00 H +ATOM 722 CA GLU A 46 33.755 23.327 25.434 1.00 0.00 C +ATOM 723 HA GLU A 46 32.801 23.084 25.898 1.00 0.00 H +ATOM 724 C GLU A 46 34.737 22.223 25.746 1.00 0.00 C +ATOM 725 O GLU A 46 34.355 21.116 26.142 1.00 0.00 O +ATOM 726 CB GLU A 46 33.604 23.393 23.907 1.00 0.00 C +ATOM 727 HB2 GLU A 46 33.469 22.387 23.506 1.00 0.00 H +ATOM 728 HB3 GLU A 46 34.517 23.801 23.471 1.00 0.00 H +ATOM 729 CG GLU A 46 32.424 24.272 23.476 1.00 0.00 C +ATOM 730 HG2 GLU A 46 32.469 24.410 22.395 1.00 0.00 H +ATOM 731 HG3 GLU A 46 32.516 25.256 23.937 1.00 0.00 H +ATOM 732 CD GLU A 46 31.092 23.657 23.840 1.00 0.00 C +ATOM 733 OE1 GLU A 46 30.867 22.464 23.729 1.00 0.00 O +ATOM 734 OE2 GLU A 46 30.224 24.520 24.274 1.00 0.00 O +ATOM 735 N LEU A 47 36.018 22.529 25.574 1.00 0.00 N +ATOM 736 H LEU A 47 36.283 23.443 25.224 1.00 0.00 H +ATOM 737 CA LEU A 47 37.036 21.550 25.864 1.00 0.00 C +ATOM 738 HA LEU A 47 36.812 20.694 25.229 1.00 0.00 H +ATOM 739 C LEU A 47 36.981 21.055 27.318 1.00 0.00 C +ATOM 740 O LEU A 47 37.055 19.863 27.615 1.00 0.00 O +ATOM 741 CB LEU A 47 38.451 22.068 25.538 1.00 0.00 C +ATOM 742 HB2 LEU A 47 38.677 22.934 26.160 1.00 0.00 H +ATOM 743 HB3 LEU A 47 38.481 22.376 24.493 1.00 0.00 H +ATOM 744 CG LEU A 47 39.517 20.991 25.786 1.00 0.00 C +ATOM 745 HG LEU A 47 39.565 20.751 26.847 1.00 0.00 H +ATOM 746 CD1 LEU A 47 39.161 19.712 25.014 1.00 0.00 C +ATOM 747 HD11 LEU A 47 40.001 19.021 25.046 1.00 0.00 H +ATOM 748 HD12 LEU A 47 38.303 19.205 25.449 1.00 0.00 H +ATOM 749 HD13 LEU A 47 38.951 19.982 23.988 1.00 0.00 H +ATOM 750 CD2 LEU A 47 40.906 21.484 25.371 1.00 0.00 C +ATOM 751 HD21 LEU A 47 41.165 22.332 26.000 1.00 0.00 H +ATOM 752 HD22 LEU A 47 40.879 21.799 24.332 1.00 0.00 H +ATOM 753 HD23 LEU A 47 41.643 20.701 25.522 1.00 0.00 H +ATOM 754 N ASP A 48 36.861 21.973 28.258 1.00 0.00 N +ATOM 755 H ASP A 48 36.872 22.956 28.001 1.00 0.00 H +ATOM 756 CA ASP A 48 36.819 21.608 29.667 1.00 0.00 C +ATOM 757 HA ASP A 48 37.677 20.967 29.877 1.00 0.00 H +ATOM 758 C ASP A 48 35.600 20.821 30.014 1.00 0.00 C +ATOM 759 O ASP A 48 35.657 19.924 30.858 1.00 0.00 O +ATOM 760 CB ASP A 48 36.926 22.822 30.591 1.00 0.00 C +ATOM 761 HB2 ASP A 48 36.124 23.516 30.329 1.00 0.00 H +ATOM 762 HB3 ASP A 48 36.753 22.505 31.620 1.00 0.00 H +ATOM 763 CG ASP A 48 38.251 23.546 30.538 1.00 0.00 C +ATOM 764 OD1 ASP A 48 39.359 23.052 30.230 1.00 0.00 O +ATOM 765 OD2 ASP A 48 38.097 24.782 30.905 1.00 0.00 O +ATOM 766 N LYS A 49 34.517 21.222 29.376 1.00 0.00 N +ATOM 767 H LYS A 49 34.596 22.029 28.763 1.00 0.00 H +ATOM 768 CA LYS A 49 33.249 20.552 29.520 1.00 0.00 C +ATOM 769 HA LYS A 49 32.976 20.482 30.574 1.00 0.00 H +ATOM 770 C LYS A 49 33.356 19.110 28.969 1.00 0.00 C +ATOM 771 O LYS A 49 32.906 18.166 29.573 1.00 0.00 O +ATOM 772 CB LYS A 49 32.220 21.367 28.758 1.00 0.00 C +ATOM 773 HB2 LYS A 49 32.053 22.285 29.325 1.00 0.00 H +ATOM 774 HB3 LYS A 49 32.602 21.653 27.782 1.00 0.00 H +ATOM 775 CG LYS A 49 30.913 20.647 28.555 1.00 0.00 C +ATOM 776 HG2 LYS A 49 30.700 20.061 29.451 1.00 0.00 H +ATOM 777 HG3 LYS A 49 30.985 19.963 27.708 1.00 0.00 H +ATOM 778 CD LYS A 49 29.749 21.599 28.365 1.00 0.00 C +ATOM 779 HD2 LYS A 49 29.783 22.354 29.153 1.00 0.00 H +ATOM 780 HD3 LYS A 49 28.816 21.049 28.497 1.00 0.00 H +ATOM 781 CE LYS A 49 29.717 22.317 27.017 1.00 0.00 C +ATOM 782 HE2 LYS A 49 29.001 23.143 27.089 1.00 0.00 H +ATOM 783 HE3 LYS A 49 30.705 22.744 26.813 1.00 0.00 H +ATOM 784 NZ LYS A 49 29.282 21.456 25.920 1.00 0.00 N +ATOM 785 HZ1 LYS A 49 28.285 21.323 25.895 1.00 0.00 H +ATOM 786 HZ2 LYS A 49 29.574 21.913 25.040 1.00 0.00 H +ATOM 787 HZ3 LYS A 49 29.779 20.578 25.920 1.00 0.00 H +ATOM 788 N ALA A 50 34.021 18.934 27.842 1.00 0.00 N +ATOM 789 H ALA A 50 34.389 19.739 27.346 1.00 0.00 H +ATOM 790 CA ALA A 50 34.185 17.611 27.280 1.00 0.00 C +ATOM 791 HA ALA A 50 33.203 17.136 27.275 1.00 0.00 H +ATOM 792 C ALA A 50 35.084 16.672 28.119 1.00 0.00 C +ATOM 793 O ALA A 50 34.792 15.495 28.269 1.00 0.00 O +ATOM 794 CB ALA A 50 34.617 17.695 25.816 1.00 0.00 C +ATOM 795 HB1 ALA A 50 34.645 16.695 25.382 1.00 0.00 H +ATOM 796 HB2 ALA A 50 35.609 18.144 25.747 1.00 0.00 H +ATOM 797 HB3 ALA A 50 33.911 18.307 25.252 1.00 0.00 H +ATOM 798 N ILE A 51 36.187 17.188 28.678 1.00 0.00 N +ATOM 799 H ILE A 51 36.399 18.160 28.472 1.00 0.00 H +ATOM 800 CA ILE A 51 37.166 16.428 29.480 1.00 0.00 C +ATOM 801 HA ILE A 51 37.227 15.404 29.115 1.00 0.00 H +ATOM 802 C ILE A 51 36.823 16.297 30.961 1.00 0.00 C +ATOM 803 O ILE A 51 37.251 15.383 31.677 1.00 0.00 O +ATOM 804 CB ILE A 51 38.524 17.125 29.371 1.00 0.00 C +ATOM 805 HB ILE A 51 38.437 18.138 29.770 1.00 0.00 H +ATOM 806 CG1 ILE A 51 38.894 17.231 27.907 1.00 0.00 C +ATOM 807 HG12 ILE A 51 38.291 17.948 27.378 1.00 0.00 H +ATOM 808 HG13 ILE A 51 39.930 17.559 27.824 1.00 0.00 H +ATOM 809 CG2 ILE A 51 39.657 16.415 30.144 1.00 0.00 C +ATOM 810 HG21 ILE A 51 40.607 16.917 29.963 1.00 0.00 H +ATOM 811 HG22 ILE A 51 39.749 15.372 29.843 1.00 0.00 H +ATOM 812 HG23 ILE A 51 39.468 16.434 31.214 1.00 0.00 H +ATOM 813 CD1 ILE A 51 38.734 15.901 27.193 1.00 0.00 C +ATOM 814 HD11 ILE A 51 39.287 15.951 26.257 1.00 0.00 H +ATOM 815 HD12 ILE A 51 39.145 15.070 27.763 1.00 0.00 H +ATOM 816 HD13 ILE A 51 37.692 15.702 26.949 1.00 0.00 H +ATOM 817 N GLY A 52 36.112 17.276 31.452 1.00 0.00 N +ATOM 818 H GLY A 52 35.789 18.046 30.876 1.00 0.00 H +ATOM 819 CA GLY A 52 35.726 17.183 32.843 1.00 0.00 C +ATOM 820 HA2 GLY A 52 34.821 17.773 32.987 1.00 0.00 H +ATOM 821 HA3 GLY A 52 35.518 16.154 33.141 1.00 0.00 H +ATOM 822 C GLY A 52 36.804 17.762 33.737 1.00 0.00 C +ATOM 823 O GLY A 52 36.950 17.412 34.897 1.00 0.00 O +ATOM 824 N ARG A 53 37.572 18.696 33.205 1.00 0.00 N +ATOM 825 H ARG A 53 37.370 19.055 32.276 1.00 0.00 H +ATOM 826 CA ARG A 53 38.575 19.327 34.025 1.00 0.00 C +ATOM 827 HA ARG A 53 38.107 19.603 34.972 1.00 0.00 H +ATOM 828 C ARG A 53 39.012 20.601 33.366 1.00 0.00 C +ATOM 829 O ARG A 53 38.645 20.860 32.224 1.00 0.00 O +ATOM 830 CB ARG A 53 39.757 18.413 34.330 1.00 0.00 C +ATOM 831 HB2 ARG A 53 40.256 18.772 35.231 1.00 0.00 H +ATOM 832 HB3 ARG A 53 39.405 17.403 34.544 1.00 0.00 H +ATOM 833 CG ARG A 53 40.768 18.362 33.222 1.00 0.00 C +ATOM 834 HG2 ARG A 53 40.247 18.251 32.272 1.00 0.00 H +ATOM 835 HG3 ARG A 53 41.259 19.323 33.230 1.00 0.00 H +ATOM 836 CD ARG A 53 41.697 17.184 33.392 1.00 0.00 C +ATOM 837 HD2 ARG A 53 41.098 16.272 33.464 1.00 0.00 H +ATOM 838 HD3 ARG A 53 42.263 17.290 34.320 1.00 0.00 H +ATOM 839 NE ARG A 53 42.597 17.029 32.286 1.00 0.00 N +ATOM 840 HE ARG A 53 42.575 16.147 31.760 1.00 0.00 H +ATOM 841 CZ ARG A 53 43.419 17.972 31.899 1.00 0.00 C +ATOM 842 NH1 ARG A 53 43.470 19.140 32.518 1.00 0.00 N +ATOM 843 HH11 ARG A 53 42.895 19.319 33.317 1.00 0.00 H +ATOM 844 HH12 ARG A 53 44.159 19.817 32.250 1.00 0.00 H +ATOM 845 NH2 ARG A 53 44.233 17.726 30.875 1.00 0.00 N +ATOM 846 HH21 ARG A 53 44.763 18.460 30.437 1.00 0.00 H +ATOM 847 HH22 ARG A 53 44.056 16.868 30.342 1.00 0.00 H +ATOM 848 N ASN A 54 39.775 21.390 34.113 1.00 0.00 N +ATOM 849 H ASN A 54 39.975 21.112 35.058 1.00 0.00 H +ATOM 850 CA ASN A 54 40.307 22.645 33.635 1.00 0.00 C +ATOM 851 HA ASN A 54 39.573 23.118 32.974 1.00 0.00 H +ATOM 852 C ASN A 54 41.545 22.324 32.816 1.00 0.00 C +ATOM 853 O ASN A 54 42.573 21.935 33.353 1.00 0.00 O +ATOM 854 CB ASN A 54 40.599 23.577 34.821 1.00 0.00 C +ATOM 855 HB2 ASN A 54 41.658 23.828 34.872 1.00 0.00 H +ATOM 856 HB3 ASN A 54 40.318 23.111 35.765 1.00 0.00 H +ATOM 857 CG ASN A 54 39.794 24.842 34.684 1.00 0.00 C +ATOM 858 ND2 ASN A 54 40.385 25.824 33.982 1.00 0.00 N +ATOM 859 HD21 ASN A 54 41.288 25.702 33.574 1.00 0.00 H +ATOM 860 HD22 ASN A 54 39.788 26.598 33.741 1.00 0.00 H +ATOM 861 OD1 ASN A 54 38.635 24.910 35.129 1.00 0.00 O +ATOM 862 N THR A 55 41.458 22.410 31.496 1.00 0.00 N +ATOM 863 H THR A 55 40.563 22.555 31.074 1.00 0.00 H +ATOM 864 CA THR A 55 42.603 21.947 30.723 1.00 0.00 C +ATOM 865 HA THR A 55 43.233 21.271 31.283 1.00 0.00 H +ATOM 866 C THR A 55 43.513 23.006 30.188 1.00 0.00 C +ATOM 867 O THR A 55 44.547 22.670 29.631 1.00 0.00 O +ATOM 868 CB THR A 55 42.138 21.173 29.497 1.00 0.00 C +ATOM 869 HB THR A 55 42.980 20.771 28.948 1.00 0.00 H +ATOM 870 CG2 THR A 55 41.219 20.020 29.908 1.00 0.00 C +ATOM 871 HG21 THR A 55 40.567 19.778 29.068 1.00 0.00 H +ATOM 872 HG22 THR A 55 40.581 20.244 30.755 1.00 0.00 H +ATOM 873 HG23 THR A 55 41.818 19.141 30.123 1.00 0.00 H +ATOM 874 OG1 THR A 55 41.480 22.098 28.677 1.00 0.00 O +ATOM 875 HG1 THR A 55 40.649 22.363 29.139 1.00 0.00 H +ATOM 876 N ASN A 56 43.121 24.268 30.259 1.00 0.00 N +ATOM 877 H ASN A 56 42.206 24.488 30.631 1.00 0.00 H +ATOM 878 CA ASN A 56 43.967 25.280 29.665 1.00 0.00 C +ATOM 879 HA ASN A 56 43.345 26.175 29.678 1.00 0.00 H +ATOM 880 C ASN A 56 44.281 25.044 28.171 1.00 0.00 C +ATOM 881 O ASN A 56 45.285 25.528 27.671 1.00 0.00 O +ATOM 882 CB ASN A 56 45.231 25.605 30.501 1.00 0.00 C +ATOM 883 HB2 ASN A 56 46.015 24.885 30.265 1.00 0.00 H +ATOM 884 HB3 ASN A 56 44.997 25.512 31.561 1.00 0.00 H +ATOM 885 CG ASN A 56 45.745 27.027 30.277 1.00 0.00 C +ATOM 886 ND2 ASN A 56 47.051 27.208 30.471 1.00 0.00 N +ATOM 887 HD21 ASN A 56 47.622 26.448 30.798 1.00 0.00 H +ATOM 888 HD22 ASN A 56 47.407 28.147 30.427 1.00 0.00 H +ATOM 889 OD1 ASN A 56 44.994 27.949 29.910 1.00 0.00 O +ATOM 890 N GLY A 57 43.422 24.320 27.445 1.00 0.00 N +ATOM 891 H GLY A 57 42.646 23.847 27.904 1.00 0.00 H +ATOM 892 CA GLY A 57 43.640 24.118 26.006 1.00 0.00 C +ATOM 893 HA2 GLY A 57 42.674 23.918 25.544 1.00 0.00 H +ATOM 894 HA3 GLY A 57 44.031 25.029 25.559 1.00 0.00 H +ATOM 895 C GLY A 57 44.567 22.973 25.623 1.00 0.00 C +ATOM 896 O GLY A 57 44.943 22.790 24.462 1.00 0.00 O +ATOM 897 N VAL A 58 44.913 22.179 26.604 1.00 0.00 N +ATOM 898 H VAL A 58 44.579 22.326 27.552 1.00 0.00 H +ATOM 899 CA VAL A 58 45.782 21.053 26.337 1.00 0.00 C +ATOM 900 HA VAL A 58 45.882 20.847 25.272 1.00 0.00 H +ATOM 901 C VAL A 58 45.317 19.754 27.016 1.00 0.00 C +ATOM 902 O VAL A 58 44.950 19.795 28.179 1.00 0.00 O +ATOM 903 CB VAL A 58 47.107 21.435 26.889 1.00 0.00 C +ATOM 904 HB VAL A 58 47.044 21.586 27.968 1.00 0.00 H +ATOM 905 CG1 VAL A 58 48.133 20.335 26.617 1.00 0.00 C +ATOM 906 HG11 VAL A 58 48.144 20.074 25.558 1.00 0.00 H +ATOM 907 HG12 VAL A 58 49.126 20.680 26.903 1.00 0.00 H +ATOM 908 HG13 VAL A 58 47.916 19.444 27.207 1.00 0.00 H +ATOM 909 CG2 VAL A 58 47.516 22.756 26.247 1.00 0.00 C +ATOM 910 HG21 VAL A 58 46.964 23.596 26.664 1.00 0.00 H +ATOM 911 HG22 VAL A 58 47.415 22.687 25.166 1.00 0.00 H +ATOM 912 HG23 VAL A 58 48.566 22.935 26.479 1.00 0.00 H +ATOM 913 N ILE A 59 45.378 18.623 26.314 1.00 0.00 N +ATOM 914 H ILE A 59 45.797 18.630 25.391 1.00 0.00 H +ATOM 915 CA ILE A 59 44.929 17.345 26.879 1.00 0.00 C +ATOM 916 HA ILE A 59 44.715 17.430 27.943 1.00 0.00 H +ATOM 917 C ILE A 59 46.022 16.310 26.697 1.00 0.00 C +ATOM 918 O ILE A 59 47.003 16.531 25.975 1.00 0.00 O +ATOM 919 CB ILE A 59 43.665 16.858 26.159 1.00 0.00 C +ATOM 920 HB ILE A 59 43.344 15.913 26.585 1.00 0.00 H +ATOM 921 CG1 ILE A 59 43.971 16.657 24.676 1.00 0.00 C +ATOM 922 HG12 ILE A 59 44.862 16.051 24.538 1.00 0.00 H +ATOM 923 HG13 ILE A 59 44.140 17.614 24.182 1.00 0.00 H +ATOM 924 CG2 ILE A 59 42.521 17.874 26.309 1.00 0.00 C +ATOM 925 HG21 ILE A 59 42.720 18.776 25.737 1.00 0.00 H +ATOM 926 HG22 ILE A 59 42.409 18.133 27.363 1.00 0.00 H +ATOM 927 HG23 ILE A 59 41.589 17.424 25.972 1.00 0.00 H +ATOM 928 CD1 ILE A 59 42.859 15.900 23.936 1.00 0.00 C +ATOM 929 HD11 ILE A 59 43.180 15.699 22.914 1.00 0.00 H +ATOM 930 HD12 ILE A 59 41.944 16.491 23.905 1.00 0.00 H +ATOM 931 HD13 ILE A 59 42.659 14.960 24.445 1.00 0.00 H +ATOM 932 N THR A 60 45.879 15.176 27.340 1.00 0.00 N +ATOM 933 H THR A 60 45.036 15.030 27.891 1.00 0.00 H +ATOM 934 CA THR A 60 46.854 14.133 27.174 1.00 0.00 C +ATOM 935 HA THR A 60 47.849 14.519 26.956 1.00 0.00 H +ATOM 936 C THR A 60 46.371 13.210 26.062 1.00 0.00 C +ATOM 937 O THR A 60 45.215 13.244 25.690 1.00 0.00 O +ATOM 938 CB THR A 60 46.889 13.283 28.452 1.00 0.00 C +ATOM 939 HB THR A 60 47.700 12.556 28.389 1.00 0.00 H +ATOM 940 CG2 THR A 60 47.054 14.138 29.685 1.00 0.00 C +ATOM 941 HG21 THR A 60 47.920 14.790 29.568 1.00 0.00 H +ATOM 942 HG22 THR A 60 47.221 13.486 30.543 1.00 0.00 H +ATOM 943 HG23 THR A 60 46.166 14.742 29.878 1.00 0.00 H +ATOM 944 OG1 THR A 60 45.657 12.617 28.518 1.00 0.00 O +ATOM 945 HG1 THR A 60 45.039 13.197 28.972 1.00 0.00 H +ATOM 946 N LYS A 61 47.268 12.336 25.616 1.00 0.00 N +ATOM 947 H LYS A 61 48.189 12.360 26.023 1.00 0.00 H +ATOM 948 CA LYS A 61 46.997 11.329 24.613 1.00 0.00 C +ATOM 949 HA LYS A 61 46.730 11.806 23.673 1.00 0.00 H +ATOM 950 C LYS A 61 45.808 10.442 24.982 1.00 0.00 C +ATOM 951 O LYS A 61 44.963 10.148 24.146 1.00 0.00 O +ATOM 952 CB LYS A 61 48.250 10.465 24.416 1.00 0.00 C +ATOM 953 HB2 LYS A 61 48.473 9.930 25.342 1.00 0.00 H +ATOM 954 HB3 LYS A 61 49.087 11.138 24.221 1.00 0.00 H +ATOM 955 CG LYS A 61 48.158 9.440 23.270 1.00 0.00 C +ATOM 956 HG2 LYS A 61 47.238 9.589 22.703 1.00 0.00 H +ATOM 957 HG3 LYS A 61 48.119 8.440 23.706 1.00 0.00 H +ATOM 958 CD LYS A 61 49.323 9.516 22.301 1.00 0.00 C +ATOM 959 HD2 LYS A 61 49.212 10.423 21.717 1.00 0.00 H +ATOM 960 HD3 LYS A 61 50.247 9.597 22.876 1.00 0.00 H +ATOM 961 CE LYS A 61 49.466 8.302 21.372 1.00 0.00 C +ATOM 962 HE2 LYS A 61 49.840 7.459 21.962 1.00 0.00 H +ATOM 963 HE3 LYS A 61 48.454 8.017 21.050 1.00 0.00 H +ATOM 964 NZ LYS A 61 50.318 8.537 20.191 1.00 0.00 N +ATOM 965 HZ1 LYS A 61 49.944 9.308 19.660 1.00 0.00 H +ATOM 966 HZ2 LYS A 61 51.262 8.747 20.488 1.00 0.00 H +ATOM 967 HZ3 LYS A 61 50.330 7.698 19.626 1.00 0.00 H +ATOM 968 N ASP A 62 45.757 9.997 26.252 1.00 0.00 N +ATOM 969 H ASP A 62 46.530 10.145 26.876 1.00 0.00 H +ATOM 970 CA ASP A 62 44.645 9.157 26.706 1.00 0.00 C +ATOM 971 HA ASP A 62 44.619 8.245 26.103 1.00 0.00 H +ATOM 972 C ASP A 62 43.295 9.857 26.540 1.00 0.00 C +ATOM 973 O ASP A 62 42.304 9.250 26.128 1.00 0.00 O +ATOM 974 CB ASP A 62 44.812 8.758 28.186 1.00 0.00 C +ATOM 975 HB2 ASP A 62 44.920 9.665 28.783 1.00 0.00 H +ATOM 976 HB3 ASP A 62 43.894 8.265 28.510 1.00 0.00 H +ATOM 977 CG ASP A 62 45.950 7.832 28.509 1.00 0.00 C +ATOM 978 OD1 ASP A 62 46.514 7.293 27.457 1.00 0.00 O +ATOM 979 OD2 ASP A 62 46.322 7.621 29.650 1.00 0.00 O +ATOM 980 N GLU A 63 43.290 11.151 26.933 1.00 0.00 N +ATOM 981 H GLU A 63 44.159 11.551 27.270 1.00 0.00 H +ATOM 982 CA GLU A 63 42.108 12.003 26.835 1.00 0.00 C +ATOM 983 HA GLU A 63 41.275 11.559 27.381 1.00 0.00 H +ATOM 984 C GLU A 63 41.696 12.122 25.392 1.00 0.00 C +ATOM 985 O GLU A 63 40.546 12.045 25.046 1.00 0.00 O +ATOM 986 CB GLU A 63 42.424 13.367 27.387 1.00 0.00 C +ATOM 987 HB2 GLU A 63 41.668 14.081 27.055 1.00 0.00 H +ATOM 988 HB3 GLU A 63 43.391 13.708 27.055 1.00 0.00 H +ATOM 989 CG GLU A 63 42.394 13.311 28.914 1.00 0.00 C +ATOM 990 HG2 GLU A 63 41.376 13.068 29.229 1.00 0.00 H +ATOM 991 HG3 GLU A 63 43.052 12.513 29.262 1.00 0.00 H +ATOM 992 CD GLU A 63 42.842 14.606 29.568 1.00 0.00 C +ATOM 993 OE1 GLU A 63 43.549 15.434 29.026 1.00 0.00 O +ATOM 994 OE2 GLU A 63 42.429 14.715 30.798 1.00 0.00 O +ATOM 995 N ALA A 64 42.722 12.253 24.535 1.00 0.00 N +ATOM 996 H ALA A 64 43.670 12.305 24.893 1.00 0.00 H +ATOM 997 CA ALA A 64 42.472 12.330 23.116 1.00 0.00 C +ATOM 998 HA ALA A 64 41.794 13.163 22.927 1.00 0.00 H +ATOM 999 C ALA A 64 41.800 11.058 22.596 1.00 0.00 C +ATOM 1000 O ALA A 64 40.819 11.101 21.825 1.00 0.00 O +ATOM 1001 CB ALA A 64 43.777 12.593 22.398 1.00 0.00 C +ATOM 1002 HB1 ALA A 64 43.563 12.847 21.360 1.00 0.00 H +ATOM 1003 HB2 ALA A 64 44.419 11.717 22.403 1.00 0.00 H +ATOM 1004 HB3 ALA A 64 44.299 13.428 22.866 1.00 0.00 H +ATOM 1005 N GLU A 65 42.357 9.916 23.032 1.00 0.00 N +ATOM 1006 H GLU A 65 43.189 9.940 23.620 1.00 0.00 H +ATOM 1007 CA GLU A 65 41.816 8.649 22.623 1.00 0.00 C +ATOM 1008 HA GLU A 65 41.710 8.666 21.537 1.00 0.00 H +ATOM 1009 C GLU A 65 40.449 8.412 23.123 1.00 0.00 C +ATOM 1010 O GLU A 65 39.634 7.772 22.449 1.00 0.00 O +ATOM 1011 CB GLU A 65 42.756 7.515 22.965 1.00 0.00 C +ATOM 1012 HB2 GLU A 65 42.237 6.556 22.929 1.00 0.00 H +ATOM 1013 HB3 GLU A 65 43.173 7.673 23.961 1.00 0.00 H +ATOM 1014 CG GLU A 65 43.843 7.541 21.887 1.00 0.00 C +ATOM 1015 HG2 GLU A 65 44.098 8.575 21.637 1.00 0.00 H +ATOM 1016 HG3 GLU A 65 43.437 7.084 20.980 1.00 0.00 H +ATOM 1017 CD GLU A 65 45.125 6.857 22.263 1.00 0.00 C +ATOM 1018 OE1 GLU A 65 45.287 6.316 23.332 1.00 0.00 O +ATOM 1019 OE2 GLU A 65 46.009 6.905 21.307 1.00 0.00 O +ATOM 1020 N LYS A 66 40.230 8.925 24.310 1.00 0.00 N +ATOM 1021 H LYS A 66 40.994 9.341 24.842 1.00 0.00 H +ATOM 1022 CA LYS A 66 38.906 8.767 24.863 1.00 0.00 C +ATOM 1023 HA LYS A 66 38.648 7.711 24.789 1.00 0.00 H +ATOM 1024 C LYS A 66 37.874 9.503 24.035 1.00 0.00 C +ATOM 1025 O LYS A 66 36.835 8.941 23.666 1.00 0.00 O +ATOM 1026 CB LYS A 66 38.840 9.153 26.296 1.00 0.00 C +ATOM 1027 HB2 LYS A 66 39.612 8.608 26.843 1.00 0.00 H +ATOM 1028 HB3 LYS A 66 39.010 10.225 26.416 1.00 0.00 H +ATOM 1029 CG LYS A 66 37.478 8.774 26.841 1.00 0.00 C +ATOM 1030 HG2 LYS A 66 36.726 9.441 26.417 1.00 0.00 H +ATOM 1031 HG3 LYS A 66 37.236 7.751 26.546 1.00 0.00 H +ATOM 1032 CD LYS A 66 37.386 8.862 28.327 1.00 0.00 C +ATOM 1033 HD2 LYS A 66 37.677 9.863 28.654 1.00 0.00 H +ATOM 1034 HD3 LYS A 66 38.068 8.128 28.761 1.00 0.00 H +ATOM 1035 CE LYS A 66 35.950 8.577 28.767 1.00 0.00 C +ATOM 1036 HE2 LYS A 66 35.313 9.424 28.481 1.00 0.00 H +ATOM 1037 HE3 LYS A 66 35.588 7.700 28.220 1.00 0.00 H +ATOM 1038 NZ LYS A 66 35.883 8.324 30.208 1.00 0.00 N +ATOM 1039 HZ1 LYS A 66 36.136 9.165 30.713 1.00 0.00 H +ATOM 1040 HZ2 LYS A 66 34.939 8.071 30.471 1.00 0.00 H +ATOM 1041 HZ3 LYS A 66 36.512 7.579 30.475 1.00 0.00 H +ATOM 1042 N LEU A 67 38.183 10.776 23.687 1.00 0.00 N +ATOM 1043 H LEU A 67 39.056 11.183 24.011 1.00 0.00 H +ATOM 1044 CA LEU A 67 37.285 11.549 22.842 1.00 0.00 C +ATOM 1045 HA LEU A 67 36.312 11.616 23.329 1.00 0.00 H +ATOM 1046 C LEU A 67 37.046 10.806 21.525 1.00 0.00 C +ATOM 1047 O LEU A 67 35.921 10.670 21.057 1.00 0.00 O +ATOM 1048 CB LEU A 67 37.779 12.999 22.499 1.00 0.00 C +ATOM 1049 HB2 LEU A 67 37.107 13.431 21.754 1.00 0.00 H +ATOM 1050 HB3 LEU A 67 38.768 12.924 22.046 1.00 0.00 H +ATOM 1051 CG LEU A 67 37.863 13.950 23.689 1.00 0.00 C +ATOM 1052 HG LEU A 67 38.478 13.504 24.467 1.00 0.00 H +ATOM 1053 CD1 LEU A 67 38.517 15.274 23.269 1.00 0.00 C +ATOM 1054 HD11 LEU A 67 37.911 15.746 22.494 1.00 0.00 H +ATOM 1055 HD12 LEU A 67 38.591 15.948 24.119 1.00 0.00 H +ATOM 1056 HD13 LEU A 67 39.514 15.079 22.877 1.00 0.00 H +ATOM 1057 CD2 LEU A 67 36.479 14.213 24.266 1.00 0.00 C +ATOM 1058 HD21 LEU A 67 36.548 14.969 25.046 1.00 0.00 H +ATOM 1059 HD22 LEU A 67 35.812 14.577 23.482 1.00 0.00 H +ATOM 1060 HD23 LEU A 67 36.073 13.305 24.707 1.00 0.00 H +ATOM 1061 N PHE A 68 38.148 10.304 20.974 1.00 0.00 N +ATOM 1062 H PHE A 68 39.047 10.498 21.403 1.00 0.00 H +ATOM 1063 CA PHE A 68 38.106 9.567 19.732 1.00 0.00 C +ATOM 1064 HA PHE A 68 37.708 10.245 18.977 1.00 0.00 H +ATOM 1065 C PHE A 68 37.169 8.373 19.809 1.00 0.00 C +ATOM 1066 O PHE A 68 36.345 8.205 18.924 1.00 0.00 O +ATOM 1067 CB PHE A 68 39.516 9.144 19.348 1.00 0.00 C +ATOM 1068 HB2 PHE A 68 40.145 10.033 19.375 1.00 0.00 H +ATOM 1069 HB3 PHE A 68 39.897 8.448 20.090 1.00 0.00 H +ATOM 1070 CG PHE A 68 39.687 8.521 17.982 1.00 0.00 C +ATOM 1071 CD1 PHE A 68 38.952 8.989 16.899 1.00 0.00 C +ATOM 1072 HD1 PHE A 68 38.241 9.793 17.021 1.00 0.00 H +ATOM 1073 CD2 PHE A 68 40.637 7.512 17.788 1.00 0.00 C +ATOM 1074 HD2 PHE A 68 41.227 7.151 18.619 1.00 0.00 H +ATOM 1075 CE1 PHE A 68 39.120 8.467 15.620 1.00 0.00 C +ATOM 1076 HE1 PHE A 68 38.541 8.847 14.789 1.00 0.00 H +ATOM 1077 CE2 PHE A 68 40.846 6.999 16.512 1.00 0.00 C +ATOM 1078 HE2 PHE A 68 41.592 6.235 16.345 1.00 0.00 H +ATOM 1079 CZ PHE A 68 40.066 7.462 15.444 1.00 0.00 C +ATOM 1080 HZ PHE A 68 40.237 7.048 14.465 1.00 0.00 H +ATOM 1081 N ASN A 69 37.296 7.555 20.876 1.00 0.00 N +ATOM 1082 H ASN A 69 38.038 7.726 21.547 1.00 0.00 H +ATOM 1083 CA ASN A 69 36.410 6.396 21.037 1.00 0.00 C +ATOM 1084 HA ASN A 69 36.519 5.729 20.182 1.00 0.00 H +ATOM 1085 C ASN A 69 34.940 6.809 21.075 1.00 0.00 C +ATOM 1086 O ASN A 69 34.054 6.196 20.495 1.00 0.00 O +ATOM 1087 CB ASN A 69 36.756 5.640 22.329 1.00 0.00 C +ATOM 1088 HB2 ASN A 69 35.916 5.004 22.608 1.00 0.00 H +ATOM 1089 HB3 ASN A 69 36.928 6.348 23.138 1.00 0.00 H +ATOM 1090 CG ASN A 69 37.952 4.726 22.174 1.00 0.00 C +ATOM 1091 ND2 ASN A 69 38.848 4.727 23.160 1.00 0.00 N +ATOM 1092 HD21 ASN A 69 39.682 4.192 22.991 1.00 0.00 H +ATOM 1093 HD22 ASN A 69 38.810 5.424 23.876 1.00 0.00 H +ATOM 1094 OD1 ASN A 69 38.097 4.038 21.176 1.00 0.00 O +ATOM 1095 N GLN A 70 34.691 7.876 21.798 1.00 0.00 N +ATOM 1096 H GLN A 70 35.447 8.388 22.240 1.00 0.00 H +ATOM 1097 CA GLN A 70 33.329 8.359 21.869 1.00 0.00 C +ATOM 1098 HA GLN A 70 32.670 7.562 22.218 1.00 0.00 H +ATOM 1099 C GLN A 70 32.817 8.820 20.517 1.00 0.00 C +ATOM 1100 O GLN A 70 31.678 8.576 20.163 1.00 0.00 O +ATOM 1101 CB GLN A 70 33.245 9.544 22.832 1.00 0.00 C +ATOM 1102 HB2 GLN A 70 33.975 10.293 22.531 1.00 0.00 H +ATOM 1103 HB3 GLN A 70 32.246 9.981 22.770 1.00 0.00 H +ATOM 1104 CG GLN A 70 33.502 9.100 24.269 1.00 0.00 C +ATOM 1105 HG2 GLN A 70 34.432 8.542 24.336 1.00 0.00 H +ATOM 1106 HG3 GLN A 70 32.685 8.455 24.592 1.00 0.00 H +ATOM 1107 CD GLN A 70 33.592 10.287 25.226 1.00 0.00 C +ATOM 1108 NE2 GLN A 70 33.476 11.520 24.721 1.00 0.00 N +ATOM 1109 HE21 GLN A 70 33.351 11.671 23.733 1.00 0.00 H +ATOM 1110 HE22 GLN A 70 33.554 12.291 25.362 1.00 0.00 H +ATOM 1111 OE1 GLN A 70 33.800 10.099 26.422 1.00 0.00 O +ATOM 1112 N ASP A 71 33.657 9.538 19.764 1.00 0.00 N +ATOM 1113 H ASP A 71 34.563 9.816 20.130 1.00 0.00 H +ATOM 1114 CA ASP A 71 33.229 10.056 18.473 1.00 0.00 C +ATOM 1115 HA ASP A 71 32.271 10.555 18.628 1.00 0.00 H +ATOM 1116 C ASP A 71 32.962 9.001 17.424 1.00 0.00 C +ATOM 1117 O ASP A 71 32.086 9.172 16.590 1.00 0.00 O +ATOM 1118 CB ASP A 71 34.173 11.126 17.918 1.00 0.00 C +ATOM 1119 HB2 ASP A 71 33.847 11.406 16.915 1.00 0.00 H +ATOM 1120 HB3 ASP A 71 35.179 10.707 17.860 1.00 0.00 H +ATOM 1121 CG ASP A 71 34.193 12.370 18.775 1.00 0.00 C +ATOM 1122 OD1 ASP A 71 33.326 12.709 19.561 1.00 0.00 O +ATOM 1123 OD2 ASP A 71 35.280 13.049 18.595 1.00 0.00 O +ATOM 1124 N VAL A 72 33.736 7.915 17.452 1.00 0.00 N +ATOM 1125 H VAL A 72 34.497 7.865 18.124 1.00 0.00 H +ATOM 1126 CA VAL A 72 33.519 6.851 16.474 1.00 0.00 C +ATOM 1127 HA VAL A 72 33.417 7.299 15.485 1.00 0.00 H +ATOM 1128 C VAL A 72 32.201 6.191 16.787 1.00 0.00 C +ATOM 1129 O VAL A 72 31.346 6.023 15.931 1.00 0.00 O +ATOM 1130 CB VAL A 72 34.656 5.835 16.407 1.00 0.00 C +ATOM 1131 HB VAL A 72 34.886 5.483 17.414 1.00 0.00 H +ATOM 1132 CG1 VAL A 72 34.233 4.621 15.555 1.00 0.00 C +ATOM 1133 HG11 VAL A 72 35.087 3.954 15.433 1.00 0.00 H +ATOM 1134 HG12 VAL A 72 33.443 4.056 16.050 1.00 0.00 H +ATOM 1135 HG13 VAL A 72 33.892 4.951 14.573 1.00 0.00 H +ATOM 1136 CG2 VAL A 72 35.915 6.446 15.808 1.00 0.00 C +ATOM 1137 HG21 VAL A 72 36.711 5.702 15.779 1.00 0.00 H +ATOM 1138 HG22 VAL A 72 35.717 6.806 14.799 1.00 0.00 H +ATOM 1139 HG23 VAL A 72 36.248 7.282 16.423 1.00 0.00 H +ATOM 1140 N ASP A 73 32.023 5.893 18.066 1.00 0.00 N +ATOM 1141 H ASP A 73 32.757 6.095 18.736 1.00 0.00 H +ATOM 1142 CA ASP A 73 30.773 5.310 18.553 1.00 0.00 C +ATOM 1143 HA ASP A 73 30.691 4.328 18.085 1.00 0.00 H +ATOM 1144 C ASP A 73 29.529 6.126 18.147 1.00 0.00 C +ATOM 1145 O ASP A 73 28.552 5.653 17.567 1.00 0.00 O +ATOM 1146 CB ASP A 73 30.887 5.194 20.076 1.00 0.00 C +ATOM 1147 HB2 ASP A 73 30.729 6.159 20.558 1.00 0.00 H +ATOM 1148 HB3 ASP A 73 31.880 4.829 20.339 1.00 0.00 H +ATOM 1149 CG ASP A 73 29.903 4.193 20.586 1.00 0.00 C +ATOM 1150 OD1 ASP A 73 29.802 3.163 19.802 1.00 0.00 O +ATOM 1151 OD2 ASP A 73 29.271 4.333 21.579 1.00 0.00 O +ATOM 1152 N ALA A 74 29.595 7.405 18.438 1.00 0.00 N +ATOM 1153 H ALA A 74 30.428 7.769 18.896 1.00 0.00 H +ATOM 1154 CA ALA A 74 28.513 8.306 18.102 1.00 0.00 C +ATOM 1155 HA ALA A 74 27.599 7.982 18.598 1.00 0.00 H +ATOM 1156 C ALA A 74 28.276 8.293 16.615 1.00 0.00 C +ATOM 1157 O ALA A 74 27.140 8.356 16.147 1.00 0.00 O +ATOM 1158 CB ALA A 74 28.856 9.722 18.535 1.00 0.00 C +ATOM 1159 HB1 ALA A 74 29.023 9.748 19.612 1.00 0.00 H +ATOM 1160 HB2 ALA A 74 28.040 10.398 18.280 1.00 0.00 H +ATOM 1161 HB3 ALA A 74 29.767 10.059 18.035 1.00 0.00 H +ATOM 1162 N ALA A 75 29.350 8.251 15.844 1.00 0.00 N +ATOM 1163 H ALA A 75 30.284 8.255 16.243 1.00 0.00 H +ATOM 1164 CA ALA A 75 29.180 8.225 14.389 1.00 0.00 C +ATOM 1165 HA ALA A 75 28.594 9.101 14.106 1.00 0.00 H +ATOM 1166 C ALA A 75 28.394 7.004 13.916 1.00 0.00 C +ATOM 1167 O ALA A 75 27.474 7.094 13.132 1.00 0.00 O +ATOM 1168 CB ALA A 75 30.509 8.324 13.658 1.00 0.00 C +ATOM 1169 HB1 ALA A 75 31.138 7.464 13.880 1.00 0.00 H +ATOM 1170 HB2 ALA A 75 30.334 8.368 12.582 1.00 0.00 H +ATOM 1171 HB3 ALA A 75 31.028 9.233 13.967 1.00 0.00 H +ATOM 1172 N VAL A 76 28.790 5.855 14.401 1.00 0.00 N +ATOM 1173 H VAL A 76 29.573 5.825 15.051 1.00 0.00 H +ATOM 1174 CA VAL A 76 28.100 4.652 14.015 1.00 0.00 C +ATOM 1175 HA VAL A 76 28.145 4.551 12.930 1.00 0.00 H +ATOM 1176 C VAL A 76 26.611 4.734 14.383 1.00 0.00 C +ATOM 1177 O VAL A 76 25.715 4.486 13.565 1.00 0.00 O +ATOM 1178 CB VAL A 76 28.790 3.443 14.638 1.00 0.00 C +ATOM 1179 HB VAL A 76 28.818 3.532 15.724 1.00 0.00 H +ATOM 1180 CG1 VAL A 76 27.998 2.160 14.260 1.00 0.00 C +ATOM 1181 HG11 VAL A 76 27.915 2.073 13.176 1.00 0.00 H +ATOM 1182 HG12 VAL A 76 27.003 2.176 14.702 1.00 0.00 H +ATOM 1183 HG13 VAL A 76 28.518 1.285 14.651 1.00 0.00 H +ATOM 1184 CG2 VAL A 76 30.207 3.361 14.098 1.00 0.00 C +ATOM 1185 HG21 VAL A 76 30.845 4.095 14.578 1.00 0.00 H +ATOM 1186 HG22 VAL A 76 30.622 2.375 14.305 1.00 0.00 H +ATOM 1187 HG23 VAL A 76 30.206 3.529 13.026 1.00 0.00 H +ATOM 1188 N ARG A 77 26.372 5.115 15.626 1.00 0.00 N +ATOM 1189 H ARG A 77 27.162 5.312 16.240 1.00 0.00 H +ATOM 1190 CA ARG A 77 25.018 5.225 16.120 1.00 0.00 C +ATOM 1191 HA ARG A 77 24.520 4.281 15.891 1.00 0.00 H +ATOM 1192 C ARG A 77 24.201 6.235 15.310 1.00 0.00 C +ATOM 1193 O ARG A 77 23.037 6.031 14.956 1.00 0.00 O +ATOM 1194 CB ARG A 77 25.004 5.366 17.653 1.00 0.00 C +ATOM 1195 HB2 ARG A 77 25.732 6.124 17.946 1.00 0.00 H +ATOM 1196 HB3 ARG A 77 24.015 5.706 17.961 1.00 0.00 H +ATOM 1197 CG ARG A 77 25.300 4.049 18.373 1.00 0.00 C +ATOM 1198 HG2 ARG A 77 24.521 3.333 18.109 1.00 0.00 H +ATOM 1199 HG3 ARG A 77 26.249 3.652 18.006 1.00 0.00 H +ATOM 1200 CD ARG A 77 25.378 4.121 19.911 1.00 0.00 C +ATOM 1201 HD2 ARG A 77 24.455 4.536 20.314 1.00 0.00 H +ATOM 1202 HD3 ARG A 77 25.463 3.098 20.286 1.00 0.00 H +ATOM 1203 NE ARG A 77 26.567 4.844 20.334 1.00 0.00 N +ATOM 1204 HE ARG A 77 27.462 4.351 20.356 1.00 0.00 H +ATOM 1205 CZ ARG A 77 26.544 6.092 20.811 1.00 0.00 C +ATOM 1206 NH1 ARG A 77 25.407 6.768 20.917 1.00 0.00 N +ATOM 1207 HH11 ARG A 77 24.557 6.257 20.797 1.00 0.00 H +ATOM 1208 HH12 ARG A 77 25.427 7.666 21.359 1.00 0.00 H +ATOM 1209 NH2 ARG A 77 27.699 6.674 21.144 1.00 0.00 N +ATOM 1210 HH21 ARG A 77 27.770 7.611 21.483 1.00 0.00 H +ATOM 1211 HH22 ARG A 77 28.477 6.021 21.288 1.00 0.00 H +ATOM 1212 N GLY A 78 24.834 7.332 14.912 1.00 0.00 N +ATOM 1213 H GLY A 78 25.802 7.490 15.171 1.00 0.00 H +ATOM 1214 CA GLY A 78 24.148 8.292 14.079 1.00 0.00 C +ATOM 1215 HA2 GLY A 78 23.257 8.675 14.574 1.00 0.00 H +ATOM 1216 HA3 GLY A 78 24.818 9.120 13.847 1.00 0.00 H +ATOM 1217 C GLY A 78 23.733 7.639 12.756 1.00 0.00 C +ATOM 1218 O GLY A 78 22.661 7.830 12.260 1.00 0.00 O +ATOM 1219 N ILE A 79 24.619 6.871 12.173 1.00 0.00 N +ATOM 1220 H ILE A 79 25.550 6.765 12.562 1.00 0.00 H +ATOM 1221 CA ILE A 79 24.243 6.205 10.963 1.00 0.00 C +ATOM 1222 HA ILE A 79 23.907 6.928 10.218 1.00 0.00 H +ATOM 1223 C ILE A 79 23.086 5.251 11.260 1.00 0.00 C +ATOM 1224 O ILE A 79 22.086 5.170 10.559 1.00 0.00 O +ATOM 1225 CB ILE A 79 25.422 5.396 10.409 1.00 0.00 C +ATOM 1226 HB ILE A 79 25.947 4.894 11.216 1.00 0.00 H +ATOM 1227 CG1 ILE A 79 26.403 6.295 9.670 1.00 0.00 C +ATOM 1228 HG12 ILE A 79 26.555 7.203 10.254 1.00 0.00 H +ATOM 1229 HG13 ILE A 79 26.015 6.563 8.686 1.00 0.00 H +ATOM 1230 CG2 ILE A 79 24.911 4.330 9.448 1.00 0.00 C +ATOM 1231 HG21 ILE A 79 25.728 3.900 8.883 1.00 0.00 H +ATOM 1232 HG22 ILE A 79 24.453 3.501 9.988 1.00 0.00 H +ATOM 1233 HG23 ILE A 79 24.197 4.756 8.742 1.00 0.00 H +ATOM 1234 CD1 ILE A 79 27.766 5.597 9.537 1.00 0.00 C +ATOM 1235 HD11 ILE A 79 27.709 4.698 8.928 1.00 0.00 H +ATOM 1236 HD12 ILE A 79 28.463 6.282 9.055 1.00 0.00 H +ATOM 1237 HD13 ILE A 79 28.154 5.344 10.524 1.00 0.00 H +ATOM 1238 N LEU A 80 23.222 4.474 12.316 1.00 0.00 N +ATOM 1239 H LEU A 80 24.061 4.506 12.883 1.00 0.00 H +ATOM 1240 CA LEU A 80 22.158 3.516 12.548 1.00 0.00 C +ATOM 1241 HA LEU A 80 21.991 3.010 11.597 1.00 0.00 H +ATOM 1242 C LEU A 80 20.793 4.077 12.862 1.00 0.00 C +ATOM 1243 O LEU A 80 19.804 3.384 12.701 1.00 0.00 O +ATOM 1244 CB LEU A 80 22.526 2.412 13.523 1.00 0.00 C +ATOM 1245 HB2 LEU A 80 21.687 1.725 13.643 1.00 0.00 H +ATOM 1246 HB3 LEU A 80 22.725 2.878 14.490 1.00 0.00 H +ATOM 1247 CG LEU A 80 23.747 1.648 13.072 1.00 0.00 C +ATOM 1248 HG LEU A 80 24.577 2.315 12.854 1.00 0.00 H +ATOM 1249 CD1 LEU A 80 24.160 0.762 14.221 1.00 0.00 C +ATOM 1250 HD11 LEU A 80 25.052 0.201 13.942 1.00 0.00 H +ATOM 1251 HD12 LEU A 80 24.398 1.371 15.093 1.00 0.00 H +ATOM 1252 HD13 LEU A 80 23.361 0.062 14.466 1.00 0.00 H +ATOM 1253 CD2 LEU A 80 23.459 0.816 11.844 1.00 0.00 C +ATOM 1254 HD21 LEU A 80 23.355 1.454 10.968 1.00 0.00 H +ATOM 1255 HD22 LEU A 80 24.290 0.137 11.654 1.00 0.00 H +ATOM 1256 HD23 LEU A 80 22.552 0.228 11.979 1.00 0.00 H +ATOM 1257 N ARG A 81 20.745 5.317 13.330 1.00 0.00 N +ATOM 1258 H ARG A 81 21.625 5.804 13.477 1.00 0.00 H +ATOM 1259 CA ARG A 81 19.497 5.981 13.675 1.00 0.00 C +ATOM 1260 HA ARG A 81 18.745 5.279 14.039 1.00 0.00 H +ATOM 1261 C ARG A 81 18.899 6.743 12.524 1.00 0.00 C +ATOM 1262 O ARG A 81 17.784 7.251 12.628 1.00 0.00 O +ATOM 1263 CB ARG A 81 19.766 7.079 14.676 1.00 0.00 C +ATOM 1264 HB2 ARG A 81 18.887 7.725 14.718 1.00 0.00 H +ATOM 1265 HB3 ARG A 81 20.608 7.691 14.342 1.00 0.00 H +ATOM 1266 CG ARG A 81 20.030 6.596 16.069 1.00 0.00 C +ATOM 1267 HG2 ARG A 81 21.029 6.192 16.183 1.00 0.00 H +ATOM 1268 HG3 ARG A 81 19.331 5.787 16.286 1.00 0.00 H +ATOM 1269 CD ARG A 81 19.764 7.710 17.071 1.00 0.00 C +ATOM 1270 HD2 ARG A 81 19.100 7.311 17.841 1.00 0.00 H +ATOM 1271 HD3 ARG A 81 19.236 8.553 16.621 1.00 0.00 H +ATOM 1272 NE ARG A 81 20.990 8.148 17.721 1.00 0.00 N +ATOM 1273 HE ARG A 81 21.355 7.553 18.440 1.00 0.00 H +ATOM 1274 CZ ARG A 81 21.697 9.227 17.382 1.00 0.00 C +ATOM 1275 NH1 ARG A 81 21.356 10.062 16.387 1.00 0.00 N +ATOM 1276 HH11 ARG A 81 20.578 9.836 15.790 1.00 0.00 H +ATOM 1277 HH12 ARG A 81 21.951 10.821 16.104 1.00 0.00 H +ATOM 1278 NH2 ARG A 81 22.803 9.467 18.073 1.00 0.00 N +ATOM 1279 HH21 ARG A 81 23.357 10.274 17.842 1.00 0.00 H +ATOM 1280 HH22 ARG A 81 23.079 8.867 18.827 1.00 0.00 H +ATOM 1281 N ASN A 82 19.698 6.931 11.476 1.00 0.00 N +ATOM 1282 H ASN A 82 20.636 6.550 11.481 1.00 0.00 H +ATOM 1283 CA ASN A 82 19.260 7.702 10.333 1.00 0.00 C +ATOM 1284 HA ASN A 82 18.551 8.449 10.698 1.00 0.00 H +ATOM 1285 C ASN A 82 18.530 6.886 9.268 1.00 0.00 C +ATOM 1286 O ASN A 82 19.080 5.955 8.676 1.00 0.00 O +ATOM 1287 CB ASN A 82 20.422 8.512 9.781 1.00 0.00 C +ATOM 1288 HB2 ASN A 82 21.160 7.854 9.345 1.00 0.00 H +ATOM 1289 HB3 ASN A 82 20.907 9.030 10.606 1.00 0.00 H +ATOM 1290 CG ASN A 82 19.957 9.514 8.759 1.00 0.00 C +ATOM 1291 ND2 ASN A 82 20.267 10.784 8.999 1.00 0.00 N +ATOM 1292 HD21 ASN A 82 19.996 11.505 8.351 1.00 0.00 H +ATOM 1293 HD22 ASN A 82 20.696 11.021 9.898 1.00 0.00 H +ATOM 1294 OD1 ASN A 82 19.309 9.151 7.780 1.00 0.00 O +ATOM 1295 N ALA A 83 17.274 7.233 9.025 1.00 0.00 N +ATOM 1296 H ALA A 83 16.850 7.959 9.582 1.00 0.00 H +ATOM 1297 CA ALA A 83 16.458 6.498 8.070 1.00 0.00 C +ATOM 1298 HA ALA A 83 16.465 5.457 8.399 1.00 0.00 H +ATOM 1299 C ALA A 83 17.021 6.456 6.670 1.00 0.00 C +ATOM 1300 O ALA A 83 16.827 5.518 5.938 1.00 0.00 O +ATOM 1301 CB ALA A 83 15.011 6.921 8.079 1.00 0.00 C +ATOM 1302 HB1 ALA A 83 14.569 6.688 9.050 1.00 0.00 H +ATOM 1303 HB2 ALA A 83 14.934 7.993 7.896 1.00 0.00 H +ATOM 1304 HB3 ALA A 83 14.459 6.383 7.306 1.00 0.00 H +ATOM 1305 N LYS A 84 17.738 7.489 6.290 1.00 0.00 N +ATOM 1306 H LYS A 84 17.978 8.217 6.957 1.00 0.00 H +ATOM 1307 CA LYS A 84 18.320 7.493 4.965 1.00 0.00 C +ATOM 1308 HA LYS A 84 17.687 6.957 4.255 1.00 0.00 H +ATOM 1309 C LYS A 84 19.654 6.777 4.919 1.00 0.00 C +ATOM 1310 O LYS A 84 20.050 6.300 3.871 1.00 0.00 O +ATOM 1311 CB LYS A 84 18.564 8.897 4.458 1.00 0.00 C +ATOM 1312 HB2 LYS A 84 18.901 9.557 5.259 1.00 0.00 H +ATOM 1313 HB3 LYS A 84 19.377 8.862 3.728 1.00 0.00 H +ATOM 1314 CG LYS A 84 17.391 9.470 3.729 1.00 0.00 C +ATOM 1315 HG2 LYS A 84 16.868 8.696 3.163 1.00 0.00 H +ATOM 1316 HG3 LYS A 84 17.820 10.192 3.031 1.00 0.00 H +ATOM 1317 CD LYS A 84 16.458 10.210 4.666 1.00 0.00 C +ATOM 1318 HD2 LYS A 84 17.033 10.880 5.309 1.00 0.00 H +ATOM 1319 HD3 LYS A 84 15.943 9.488 5.302 1.00 0.00 H +ATOM 1320 CE LYS A 84 15.426 11.045 3.916 1.00 0.00 C +ATOM 1321 HE2 LYS A 84 14.431 10.807 4.307 1.00 0.00 H +ATOM 1322 HE3 LYS A 84 15.627 12.100 4.128 1.00 0.00 H +ATOM 1323 NZ LYS A 84 15.470 10.816 2.459 1.00 0.00 N +ATOM 1324 HZ1 LYS A 84 14.766 11.369 1.988 1.00 0.00 H +ATOM 1325 HZ2 LYS A 84 15.300 9.839 2.254 1.00 0.00 H +ATOM 1326 HZ3 LYS A 84 16.377 11.071 2.084 1.00 0.00 H +ATOM 1327 N LEU A 85 20.374 6.760 6.031 1.00 0.00 N +ATOM 1328 H LEU A 85 20.008 7.187 6.872 1.00 0.00 H +ATOM 1329 CA LEU A 85 21.698 6.156 6.019 1.00 0.00 C +ATOM 1330 HA LEU A 85 22.112 6.236 5.014 1.00 0.00 H +ATOM 1331 C LEU A 85 21.747 4.662 6.317 1.00 0.00 C +ATOM 1332 O LEU A 85 22.497 3.905 5.714 1.00 0.00 O +ATOM 1333 CB LEU A 85 22.683 6.918 6.954 1.00 0.00 C +ATOM 1334 HB2 LEU A 85 23.650 6.414 6.905 1.00 0.00 H +ATOM 1335 HB3 LEU A 85 22.338 6.821 7.978 1.00 0.00 H +ATOM 1336 CG LEU A 85 22.894 8.379 6.605 1.00 0.00 C +ATOM 1337 HG LEU A 85 21.947 8.916 6.631 1.00 0.00 H +ATOM 1338 CD1 LEU A 85 23.843 8.996 7.637 1.00 0.00 C +ATOM 1339 HD11 LEU A 85 24.819 8.513 7.599 1.00 0.00 H +ATOM 1340 HD12 LEU A 85 23.960 10.061 7.432 1.00 0.00 H +ATOM 1341 HD13 LEU A 85 23.426 8.892 8.641 1.00 0.00 H +ATOM 1342 CD2 LEU A 85 23.525 8.524 5.219 1.00 0.00 C +ATOM 1343 HD21 LEU A 85 22.825 8.200 4.451 1.00 0.00 H +ATOM 1344 HD22 LEU A 85 24.444 7.941 5.155 1.00 0.00 H +ATOM 1345 HD23 LEU A 85 23.754 9.574 5.042 1.00 0.00 H +ATOM 1346 N LYS A 86 20.976 4.264 7.293 1.00 0.00 N +ATOM 1347 H LYS A 86 20.418 4.950 7.795 1.00 0.00 H +ATOM 1348 CA LYS A 86 20.954 2.909 7.729 1.00 0.00 C +ATOM 1349 HA LYS A 86 21.917 2.730 8.212 1.00 0.00 H +ATOM 1350 C LYS A 86 20.865 1.834 6.661 1.00 0.00 C +ATOM 1351 O LYS A 86 21.599 0.838 6.663 1.00 0.00 O +ATOM 1352 CB LYS A 86 19.905 2.733 8.781 1.00 0.00 C +ATOM 1353 HB2 LYS A 86 18.888 2.971 8.502 1.00 0.00 H +ATOM 1354 HB3 LYS A 86 20.154 3.407 9.604 1.00 0.00 H +ATOM 1355 CG LYS A 86 19.974 1.318 9.304 1.00 0.00 C +ATOM 1356 HG2 LYS A 86 21.015 1.029 9.467 1.00 0.00 H +ATOM 1357 HG3 LYS A 86 19.545 0.656 8.551 1.00 0.00 H +ATOM 1358 CD LYS A 86 19.238 1.131 10.595 1.00 0.00 C +ATOM 1359 HD2 LYS A 86 19.851 1.572 11.362 1.00 0.00 H +ATOM 1360 HD3 LYS A 86 18.251 1.597 10.570 1.00 0.00 H +ATOM 1361 CE LYS A 86 19.144 -0.344 10.958 1.00 0.00 C +ATOM 1362 HE2 LYS A 86 18.770 -0.427 11.982 1.00 0.00 H +ATOM 1363 HE3 LYS A 86 20.155 -0.769 10.930 1.00 0.00 H +ATOM 1364 NZ LYS A 86 18.287 -1.083 10.047 1.00 0.00 N +ATOM 1365 HZ1 LYS A 86 18.255 -2.057 10.318 1.00 0.00 H +ATOM 1366 HZ2 LYS A 86 18.746 -1.104 9.135 1.00 0.00 H +ATOM 1367 HZ3 LYS A 86 17.360 -0.694 9.980 1.00 0.00 H +ATOM 1368 N PRO A 87 19.923 1.989 5.784 1.00 0.00 N +ATOM 1369 CA PRO A 87 19.718 1.012 4.751 1.00 0.00 C +ATOM 1370 HA PRO A 87 19.512 0.040 5.201 1.00 0.00 H +ATOM 1371 C PRO A 87 20.931 0.894 3.863 1.00 0.00 C +ATOM 1372 O PRO A 87 21.327 -0.193 3.490 1.00 0.00 O +ATOM 1373 CB PRO A 87 18.506 1.471 3.952 1.00 0.00 C +ATOM 1374 HB2 PRO A 87 18.804 1.816 2.959 1.00 0.00 H +ATOM 1375 HB3 PRO A 87 17.783 0.661 3.852 1.00 0.00 H +ATOM 1376 CG PRO A 87 17.901 2.641 4.721 1.00 0.00 C +ATOM 1377 HG2 PRO A 87 17.668 3.470 4.052 1.00 0.00 H +ATOM 1378 HG3 PRO A 87 16.990 2.309 5.222 1.00 0.00 H +ATOM 1379 CD PRO A 87 18.921 3.062 5.769 1.00 0.00 C +ATOM 1380 HD2 PRO A 87 19.363 3.995 5.426 1.00 0.00 H +ATOM 1381 HD3 PRO A 87 18.369 3.214 6.683 1.00 0.00 H +ATOM 1382 N VAL A 88 21.556 2.019 3.540 1.00 0.00 N +ATOM 1383 H VAL A 88 21.228 2.906 3.894 1.00 0.00 H +ATOM 1384 CA VAL A 88 22.743 1.963 2.703 1.00 0.00 C +ATOM 1385 HA VAL A 88 22.510 1.391 1.804 1.00 0.00 H +ATOM 1386 C VAL A 88 23.885 1.251 3.432 1.00 0.00 C +ATOM 1387 O VAL A 88 24.555 0.336 2.950 1.00 0.00 O +ATOM 1388 CB VAL A 88 23.208 3.358 2.277 1.00 0.00 C +ATOM 1389 HB VAL A 88 23.614 3.891 3.137 1.00 0.00 H +ATOM 1390 CG1 VAL A 88 24.315 3.235 1.225 1.00 0.00 C +ATOM 1391 HG11 VAL A 88 24.607 4.230 0.890 1.00 0.00 H +ATOM 1392 HG12 VAL A 88 23.955 2.673 0.364 1.00 0.00 H +ATOM 1393 HG13 VAL A 88 25.192 2.740 1.641 1.00 0.00 H +ATOM 1394 CG2 VAL A 88 22.026 4.173 1.750 1.00 0.00 C +ATOM 1395 HG21 VAL A 88 21.546 3.653 0.919 1.00 0.00 H +ATOM 1396 HG22 VAL A 88 22.392 5.134 1.410 1.00 0.00 H +ATOM 1397 HG23 VAL A 88 21.296 4.365 2.535 1.00 0.00 H +ATOM 1398 N TYR A 89 24.101 1.688 4.642 1.00 0.00 N +ATOM 1399 H TYR A 89 23.506 2.423 5.009 1.00 0.00 H +ATOM 1400 CA TYR A 89 25.107 1.129 5.505 1.00 0.00 C +ATOM 1401 HA TYR A 89 26.089 1.319 5.079 1.00 0.00 H +ATOM 1402 C TYR A 89 24.960 -0.392 5.686 1.00 0.00 C +ATOM 1403 O TYR A 89 25.964 -1.131 5.691 1.00 0.00 O +ATOM 1404 CB TYR A 89 25.006 1.855 6.871 1.00 0.00 C +ATOM 1405 HB2 TYR A 89 25.085 2.930 6.700 1.00 0.00 H +ATOM 1406 HB3 TYR A 89 24.031 1.664 7.320 1.00 0.00 H +ATOM 1407 CG TYR A 89 26.080 1.445 7.826 1.00 0.00 C +ATOM 1408 CD1 TYR A 89 27.346 2.030 7.761 1.00 0.00 C +ATOM 1409 HD1 TYR A 89 27.540 2.781 7.008 1.00 0.00 H +ATOM 1410 CD2 TYR A 89 25.851 0.462 8.788 1.00 0.00 C +ATOM 1411 HD2 TYR A 89 24.883 -0.030 8.833 1.00 0.00 H +ATOM 1412 CE1 TYR A 89 28.359 1.661 8.638 1.00 0.00 C +ATOM 1413 HE1 TYR A 89 29.334 2.112 8.557 1.00 0.00 H +ATOM 1414 CE2 TYR A 89 26.851 0.090 9.683 1.00 0.00 C +ATOM 1415 HE2 TYR A 89 26.661 -0.669 10.426 1.00 0.00 H +ATOM 1416 CZ TYR A 89 28.101 0.707 9.623 1.00 0.00 C +ATOM 1417 OH TYR A 89 29.091 0.303 10.491 1.00 0.00 O +ATOM 1418 HH TYR A 89 29.818 0.924 10.508 1.00 0.00 H +ATOM 1419 N ASP A 90 23.709 -0.854 5.846 1.00 0.00 N +ATOM 1420 H ASP A 90 22.947 -0.196 5.970 1.00 0.00 H +ATOM 1421 CA ASP A 90 23.437 -2.279 6.057 1.00 0.00 C +ATOM 1422 HA ASP A 90 24.113 -2.685 6.810 1.00 0.00 H +ATOM 1423 C ASP A 90 23.760 -3.036 4.832 1.00 0.00 C +ATOM 1424 O ASP A 90 24.152 -4.193 4.899 1.00 0.00 O +ATOM 1425 CB ASP A 90 21.977 -2.531 6.393 1.00 0.00 C +ATOM 1426 HB2 ASP A 90 21.332 -1.893 5.786 1.00 0.00 H +ATOM 1427 HB3 ASP A 90 21.726 -3.573 6.186 1.00 0.00 H +ATOM 1428 CG ASP A 90 21.731 -2.288 7.841 1.00 0.00 C +ATOM 1429 OD1 ASP A 90 22.848 -2.091 8.515 1.00 0.00 O +ATOM 1430 OD2 ASP A 90 20.642 -2.285 8.325 1.00 0.00 O +ATOM 1431 N SER A 91 23.593 -2.401 3.704 1.00 0.00 N +ATOM 1432 H SER A 91 23.211 -1.462 3.697 1.00 0.00 H +ATOM 1433 CA SER A 91 23.868 -3.125 2.490 1.00 0.00 C +ATOM 1434 HA SER A 91 23.415 -4.115 2.557 1.00 0.00 H +ATOM 1435 C SER A 91 25.341 -3.313 2.229 1.00 0.00 C +ATOM 1436 O SER A 91 25.735 -4.064 1.316 1.00 0.00 O +ATOM 1437 CB SER A 91 23.269 -2.434 1.271 1.00 0.00 C +ATOM 1438 HB2 SER A 91 22.251 -2.112 1.498 1.00 0.00 H +ATOM 1439 HB3 SER A 91 23.233 -3.138 0.438 1.00 0.00 H +ATOM 1440 OG SER A 91 24.054 -1.304 0.884 1.00 0.00 O +ATOM 1441 HG SER A 91 24.158 -0.711 1.655 1.00 0.00 H +ATOM 1442 N LEU A 92 26.200 -2.568 2.905 1.00 0.00 N +ATOM 1443 H LEU A 92 25.870 -1.965 3.649 1.00 0.00 H +ATOM 1444 CA LEU A 92 27.633 -2.616 2.575 1.00 0.00 C +ATOM 1445 HA LEU A 92 27.754 -2.743 1.501 1.00 0.00 H +ATOM 1446 C LEU A 92 28.443 -3.694 3.251 1.00 0.00 C +ATOM 1447 O LEU A 92 28.092 -4.179 4.339 1.00 0.00 O +ATOM 1448 CB LEU A 92 28.328 -1.299 2.979 1.00 0.00 C +ATOM 1449 HB2 LEU A 92 29.397 -1.347 2.780 1.00 0.00 H +ATOM 1450 HB3 LEU A 92 28.203 -1.196 4.056 1.00 0.00 H +ATOM 1451 CG LEU A 92 27.746 -0.042 2.334 1.00 0.00 C +ATOM 1452 HG LEU A 92 26.681 -0.039 2.366 1.00 0.00 H +ATOM 1453 CD1 LEU A 92 28.312 1.192 3.010 1.00 0.00 C +ATOM 1454 HD11 LEU A 92 27.863 2.084 2.573 1.00 0.00 H +ATOM 1455 HD12 LEU A 92 28.079 1.166 4.073 1.00 0.00 H +ATOM 1456 HD13 LEU A 92 29.394 1.231 2.888 1.00 0.00 H +ATOM 1457 CD2 LEU A 92 28.207 -0.025 0.874 1.00 0.00 C +ATOM 1458 HD21 LEU A 92 27.730 -0.837 0.330 1.00 0.00 H +ATOM 1459 HD22 LEU A 92 27.891 0.911 0.412 1.00 0.00 H +ATOM 1460 HD23 LEU A 92 29.288 -0.111 0.803 1.00 0.00 H +ATOM 1461 N ASP A 93 29.609 -3.991 2.651 1.00 0.00 N +ATOM 1462 H ASP A 93 29.906 -3.516 1.808 1.00 0.00 H +ATOM 1463 CA ASP A 93 30.556 -4.919 3.274 1.00 0.00 C +ATOM 1464 HA ASP A 93 30.013 -5.749 3.729 1.00 0.00 H +ATOM 1465 C ASP A 93 31.351 -4.198 4.373 1.00 0.00 C +ATOM 1466 O ASP A 93 31.275 -2.970 4.520 1.00 0.00 O +ATOM 1467 CB ASP A 93 31.557 -5.480 2.295 1.00 0.00 C +ATOM 1468 HB2 ASP A 93 32.243 -6.162 2.801 1.00 0.00 H +ATOM 1469 HB3 ASP A 93 31.021 -6.064 1.544 1.00 0.00 H +ATOM 1470 CG ASP A 93 32.327 -4.396 1.620 1.00 0.00 C +ATOM 1471 OD1 ASP A 93 31.679 -3.885 0.599 1.00 0.00 O +ATOM 1472 OD2 ASP A 93 33.439 -4.033 1.978 1.00 0.00 O +ATOM 1473 N ALA A 94 32.146 -4.938 5.143 1.00 0.00 N +ATOM 1474 H ALA A 94 32.219 -5.928 4.972 1.00 0.00 H +ATOM 1475 CA ALA A 94 32.892 -4.363 6.239 1.00 0.00 C +ATOM 1476 HA ALA A 94 32.122 -3.802 6.773 1.00 0.00 H +ATOM 1477 C ALA A 94 33.897 -3.256 5.913 1.00 0.00 C +ATOM 1478 O ALA A 94 34.018 -2.306 6.663 1.00 0.00 O +ATOM 1479 CB ALA A 94 33.335 -5.369 7.301 1.00 0.00 C +ATOM 1480 HB1 ALA A 94 32.616 -6.188 7.359 1.00 0.00 H +ATOM 1481 HB2 ALA A 94 34.315 -5.776 7.047 1.00 0.00 H +ATOM 1482 HB3 ALA A 94 33.392 -4.876 8.273 1.00 0.00 H +ATOM 1483 N VAL A 95 34.634 -3.342 4.810 1.00 0.00 N +ATOM 1484 H VAL A 95 34.449 -4.073 4.131 1.00 0.00 H +ATOM 1485 CA VAL A 95 35.558 -2.281 4.462 1.00 0.00 C +ATOM 1486 HA VAL A 95 36.175 -2.038 5.329 1.00 0.00 H +ATOM 1487 C VAL A 95 34.796 -1.000 4.093 1.00 0.00 C +ATOM 1488 O VAL A 95 35.042 0.080 4.646 1.00 0.00 O +ATOM 1489 CB VAL A 95 36.480 -2.760 3.345 1.00 0.00 C +ATOM 1490 HB VAL A 95 35.909 -3.111 2.486 1.00 0.00 H +ATOM 1491 CG1 VAL A 95 37.476 -1.685 2.896 1.00 0.00 C +ATOM 1492 HG11 VAL A 95 38.205 -2.114 2.212 1.00 0.00 H +ATOM 1493 HG12 VAL A 95 36.946 -0.892 2.371 1.00 0.00 H +ATOM 1494 HG13 VAL A 95 37.996 -1.264 3.758 1.00 0.00 H +ATOM 1495 CG2 VAL A 95 37.314 -3.892 3.922 1.00 0.00 C +ATOM 1496 HG21 VAL A 95 38.038 -4.220 3.176 1.00 0.00 H +ATOM 1497 HG22 VAL A 95 37.846 -3.559 4.813 1.00 0.00 H +ATOM 1498 HG23 VAL A 95 36.688 -4.750 4.165 1.00 0.00 H +ATOM 1499 N ARG A 96 33.870 -1.134 3.167 1.00 0.00 N +ATOM 1500 H ARG A 96 33.728 -2.057 2.754 1.00 0.00 H +ATOM 1501 CA ARG A 96 33.057 -0.019 2.743 1.00 0.00 C +ATOM 1502 HA ARG A 96 33.724 0.762 2.372 1.00 0.00 H +ATOM 1503 C ARG A 96 32.334 0.614 3.908 1.00 0.00 C +ATOM 1504 O ARG A 96 32.121 1.828 3.947 1.00 0.00 O +ATOM 1505 CB ARG A 96 32.101 -0.382 1.624 1.00 0.00 C +ATOM 1506 HB2 ARG A 96 31.457 0.475 1.421 1.00 0.00 H +ATOM 1507 HB3 ARG A 96 31.494 -1.236 1.926 1.00 0.00 H +ATOM 1508 CG ARG A 96 32.874 -0.733 0.361 1.00 0.00 C +ATOM 1509 HG2 ARG A 96 33.501 0.110 0.074 1.00 0.00 H +ATOM 1510 HG3 ARG A 96 33.505 -1.606 0.533 1.00 0.00 H +ATOM 1511 CD ARG A 96 31.890 -1.043 -0.753 1.00 0.00 C +ATOM 1512 HD2 ARG A 96 31.298 -1.926 -0.535 1.00 0.00 H +ATOM 1513 HD3 ARG A 96 31.195 -0.206 -0.832 1.00 0.00 H +ATOM 1514 NE ARG A 96 32.574 -1.154 -2.019 1.00 0.00 N +ATOM 1515 HE ARG A 96 32.702 -0.319 -2.580 1.00 0.00 H +ATOM 1516 CZ ARG A 96 33.052 -2.302 -2.503 1.00 0.00 C +ATOM 1517 NH1 ARG A 96 32.971 -3.466 -1.840 1.00 0.00 N +ATOM 1518 HH11 ARG A 96 33.431 -4.287 -2.172 1.00 0.00 H +ATOM 1519 HH12 ARG A 96 32.535 -3.487 -0.909 1.00 0.00 H +ATOM 1520 NH2 ARG A 96 33.661 -2.292 -3.685 1.00 0.00 N +ATOM 1521 HH21 ARG A 96 34.085 -3.123 -4.047 1.00 0.00 H +ATOM 1522 HH22 ARG A 96 33.692 -1.432 -4.213 1.00 0.00 H +ATOM 1523 N ARG A 97 31.944 -0.189 4.883 1.00 0.00 N +ATOM 1524 H ARG A 97 32.032 -1.198 4.790 1.00 0.00 H +ATOM 1525 CA ARG A 97 31.280 0.424 6.031 1.00 0.00 C +ATOM 1526 HA ARG A 97 30.434 1.021 5.686 1.00 0.00 H +ATOM 1527 C ARG A 97 32.229 1.411 6.754 1.00 0.00 C +ATOM 1528 O ARG A 97 31.819 2.429 7.300 1.00 0.00 O +ATOM 1529 CB ARG A 97 30.768 -0.580 7.054 1.00 0.00 C +ATOM 1530 HB2 ARG A 97 31.574 -1.267 7.316 1.00 0.00 H +ATOM 1531 HB3 ARG A 97 30.470 -0.051 7.958 1.00 0.00 H +ATOM 1532 CG ARG A 97 29.588 -1.374 6.556 1.00 0.00 C +ATOM 1533 HG2 ARG A 97 29.747 -1.872 5.628 1.00 0.00 H +ATOM 1534 HG3 ARG A 97 28.792 -0.654 6.359 1.00 0.00 H +ATOM 1535 CD ARG A 97 29.031 -2.355 7.625 1.00 0.00 C +ATOM 1536 HD2 ARG A 97 29.824 -3.047 7.913 1.00 0.00 H +ATOM 1537 HD3 ARG A 97 28.701 -1.789 8.497 1.00 0.00 H +ATOM 1538 NE ARG A 97 27.903 -3.105 7.057 1.00 0.00 N +ATOM 1539 HE ARG A 97 27.614 -2.883 6.112 1.00 0.00 H +ATOM 1540 CZ ARG A 97 27.227 -4.079 7.656 1.00 0.00 C +ATOM 1541 NH1 ARG A 97 27.505 -4.424 8.876 1.00 0.00 N +ATOM 1542 HH11 ARG A 97 28.172 -3.871 9.377 1.00 0.00 H +ATOM 1543 HH12 ARG A 97 26.973 -5.149 9.316 1.00 0.00 H +ATOM 1544 NH2 ARG A 97 26.228 -4.672 6.973 1.00 0.00 N +ATOM 1545 HH21 ARG A 97 25.582 -5.284 7.429 1.00 0.00 H +ATOM 1546 HH22 ARG A 97 26.006 -4.358 6.033 1.00 0.00 H +ATOM 1547 N ALA A 98 33.511 1.070 6.773 1.00 0.00 N +ATOM 1548 H ALA A 98 33.832 0.227 6.311 1.00 0.00 H +ATOM 1549 CA ALA A 98 34.462 1.942 7.411 1.00 0.00 C +ATOM 1550 HA ALA A 98 34.129 2.167 8.425 1.00 0.00 H +ATOM 1551 C ALA A 98 34.522 3.252 6.622 1.00 0.00 C +ATOM 1552 O ALA A 98 34.629 4.324 7.202 1.00 0.00 O +ATOM 1553 CB ALA A 98 35.849 1.293 7.483 1.00 0.00 C +ATOM 1554 HB1 ALA A 98 36.283 1.201 6.488 1.00 0.00 H +ATOM 1555 HB2 ALA A 98 36.504 1.921 8.086 1.00 0.00 H +ATOM 1556 HB3 ALA A 98 35.774 0.305 7.940 1.00 0.00 H +ATOM 1557 N ALA A 99 34.439 3.173 5.283 1.00 0.00 N +ATOM 1558 H ALA A 99 34.399 2.270 4.826 1.00 0.00 H +ATOM 1559 CA ALA A 99 34.443 4.405 4.506 1.00 0.00 C +ATOM 1560 HA ALA A 99 35.316 4.992 4.796 1.00 0.00 H +ATOM 1561 C ALA A 99 33.222 5.261 4.844 1.00 0.00 C +ATOM 1562 O ALA A 99 33.282 6.486 4.843 1.00 0.00 O +ATOM 1563 CB ALA A 99 34.534 4.178 2.999 1.00 0.00 C +ATOM 1564 HB1 ALA A 99 35.505 3.755 2.759 1.00 0.00 H +ATOM 1565 HB2 ALA A 99 33.754 3.487 2.680 1.00 0.00 H +ATOM 1566 HB3 ALA A 99 34.406 5.112 2.455 1.00 0.00 H +ATOM 1567 N ALA A 100 32.101 4.608 5.100 1.00 0.00 N +ATOM 1568 H ALA A 100 32.068 3.602 4.983 1.00 0.00 H +ATOM 1569 CA ALA A 100 30.898 5.353 5.415 1.00 0.00 C +ATOM 1570 HA ALA A 100 30.744 6.131 4.668 1.00 0.00 H +ATOM 1571 C ALA A 100 31.052 6.053 6.740 1.00 0.00 C +ATOM 1572 O ALA A 100 30.592 7.176 6.901 1.00 0.00 O +ATOM 1573 CB ALA A 100 29.640 4.458 5.457 1.00 0.00 C +ATOM 1574 HB1 ALA A 100 29.510 3.977 4.487 1.00 0.00 H +ATOM 1575 HB2 ALA A 100 28.763 5.073 5.667 1.00 0.00 H +ATOM 1576 HB3 ALA A 100 29.736 3.692 6.226 1.00 0.00 H +ATOM 1577 N ILE A 101 31.672 5.376 7.707 1.00 0.00 N +ATOM 1578 H ILE A 101 31.978 4.427 7.521 1.00 0.00 H +ATOM 1579 CA ILE A 101 31.840 5.934 9.034 1.00 0.00 C +ATOM 1580 HA ILE A 101 30.871 6.284 9.393 1.00 0.00 H +ATOM 1581 C ILE A 101 32.738 7.167 8.951 1.00 0.00 C +ATOM 1582 O ILE A 101 32.552 8.234 9.585 1.00 0.00 O +ATOM 1583 CB ILE A 101 32.367 4.895 10.034 1.00 0.00 C +ATOM 1584 HB ILE A 101 33.260 4.427 9.617 1.00 0.00 H +ATOM 1585 CG1 ILE A 101 31.313 3.805 10.296 1.00 0.00 C +ATOM 1586 HG12 ILE A 101 30.885 3.481 9.354 1.00 0.00 H +ATOM 1587 HG13 ILE A 101 30.500 4.228 10.886 1.00 0.00 H +ATOM 1588 CG2 ILE A 101 32.741 5.583 11.328 1.00 0.00 C +ATOM 1589 HG21 ILE A 101 33.611 6.226 11.192 1.00 0.00 H +ATOM 1590 HG22 ILE A 101 32.996 4.863 12.101 1.00 0.00 H +ATOM 1591 HG23 ILE A 101 31.906 6.185 11.689 1.00 0.00 H +ATOM 1592 CD1 ILE A 101 31.874 2.553 11.013 1.00 0.00 C +ATOM 1593 HD11 ILE A 101 31.076 1.831 11.161 1.00 0.00 H +ATOM 1594 HD12 ILE A 101 32.286 2.807 11.988 1.00 0.00 H +ATOM 1595 HD13 ILE A 101 32.655 2.100 10.401 1.00 0.00 H +ATOM 1596 N ASN A 102 33.743 7.045 8.112 1.00 0.00 N +ATOM 1597 H ASN A 102 33.890 6.160 7.639 1.00 0.00 H +ATOM 1598 CA ASN A 102 34.706 8.119 7.921 1.00 0.00 C +ATOM 1599 HA ASN A 102 35.177 8.346 8.878 1.00 0.00 H +ATOM 1600 C ASN A 102 34.010 9.384 7.430 1.00 0.00 C +ATOM 1601 O ASN A 102 34.209 10.460 7.965 1.00 0.00 O +ATOM 1602 CB ASN A 102 35.764 7.638 6.932 1.00 0.00 C +ATOM 1603 HB2 ASN A 102 36.095 6.645 7.238 1.00 0.00 H +ATOM 1604 HB3 ASN A 102 35.356 7.558 5.927 1.00 0.00 H +ATOM 1605 CG ASN A 102 36.971 8.530 6.884 1.00 0.00 C +ATOM 1606 ND2 ASN A 102 38.165 7.941 6.872 1.00 0.00 N +ATOM 1607 HD21 ASN A 102 39.002 8.514 6.731 1.00 0.00 H +ATOM 1608 HD22 ASN A 102 38.255 6.937 6.851 1.00 0.00 H +ATOM 1609 OD1 ASN A 102 36.847 9.751 6.798 1.00 0.00 O +ATOM 1610 N MET A 103 33.190 9.257 6.420 1.00 0.00 N +ATOM 1611 H MET A 103 33.063 8.349 5.987 1.00 0.00 H +ATOM 1612 CA MET A 103 32.474 10.415 5.916 1.00 0.00 C +ATOM 1613 HA MET A 103 33.186 11.160 5.557 1.00 0.00 H +ATOM 1614 C MET A 103 31.633 11.070 7.011 1.00 0.00 C +ATOM 1615 O MET A 103 31.610 12.293 7.155 1.00 0.00 O +ATOM 1616 CB MET A 103 31.501 10.039 4.768 1.00 0.00 C +ATOM 1617 HB2 MET A 103 30.917 9.161 5.047 1.00 0.00 H +ATOM 1618 HB3 MET A 103 30.810 10.870 4.626 1.00 0.00 H +ATOM 1619 CG MET A 103 32.183 9.785 3.444 1.00 0.00 C +ATOM 1620 HG2 MET A 103 32.835 10.622 3.192 1.00 0.00 H +ATOM 1621 HG3 MET A 103 32.790 8.885 3.541 1.00 0.00 H +ATOM 1622 SD MET A 103 30.998 9.529 2.120 1.00 0.00 S +ATOM 1623 CE MET A 103 30.629 11.259 1.758 1.00 0.00 C +ATOM 1624 HE1 MET A 103 30.074 11.705 2.583 1.00 0.00 H +ATOM 1625 HE2 MET A 103 30.015 11.313 0.858 1.00 0.00 H +ATOM 1626 HE3 MET A 103 31.552 11.816 1.592 1.00 0.00 H +ATOM 1627 N VAL A 104 30.900 10.255 7.762 1.00 0.00 N +ATOM 1628 H VAL A 104 30.933 9.253 7.604 1.00 0.00 H +ATOM 1629 CA VAL A 104 30.038 10.804 8.794 1.00 0.00 C +ATOM 1630 HA VAL A 104 29.444 11.605 8.352 1.00 0.00 H +ATOM 1631 C VAL A 104 30.869 11.459 9.874 1.00 0.00 C +ATOM 1632 O VAL A 104 30.513 12.510 10.349 1.00 0.00 O +ATOM 1633 CB VAL A 104 29.055 9.794 9.385 1.00 0.00 C +ATOM 1634 HB VAL A 104 29.588 8.907 9.732 1.00 0.00 H +ATOM 1635 CG1 VAL A 104 28.318 10.422 10.550 1.00 0.00 C +ATOM 1636 HG11 VAL A 104 28.979 10.528 11.411 1.00 0.00 H +ATOM 1637 HG12 VAL A 104 27.492 9.777 10.857 1.00 0.00 H +ATOM 1638 HG13 VAL A 104 27.916 11.395 10.270 1.00 0.00 H +ATOM 1639 CG2 VAL A 104 28.030 9.391 8.338 1.00 0.00 C +ATOM 1640 HG21 VAL A 104 28.520 8.900 7.497 1.00 0.00 H +ATOM 1641 HG22 VAL A 104 27.314 8.700 8.770 1.00 0.00 H +ATOM 1642 HG23 VAL A 104 27.481 10.266 7.994 1.00 0.00 H +ATOM 1643 N PHE A 105 31.986 10.848 10.262 1.00 0.00 N +ATOM 1644 H PHE A 105 32.249 9.964 9.843 1.00 0.00 H +ATOM 1645 CA PHE A 105 32.827 11.414 11.298 1.00 0.00 C +ATOM 1646 HA PHE A 105 32.283 11.484 12.241 1.00 0.00 H +ATOM 1647 C PHE A 105 33.308 12.812 10.903 1.00 0.00 C +ATOM 1648 O PHE A 105 33.453 13.709 11.707 1.00 0.00 O +ATOM 1649 CB PHE A 105 34.059 10.524 11.469 1.00 0.00 C +ATOM 1650 HB2 PHE A 105 34.625 10.493 10.538 1.00 0.00 H +ATOM 1651 HB3 PHE A 105 33.725 9.507 11.676 1.00 0.00 H +ATOM 1652 CG PHE A 105 34.990 10.953 12.576 1.00 0.00 C +ATOM 1653 CD1 PHE A 105 35.940 11.947 12.361 1.00 0.00 C +ATOM 1654 HD1 PHE A 105 35.998 12.469 11.417 1.00 0.00 H +ATOM 1655 CD2 PHE A 105 34.971 10.306 13.811 1.00 0.00 C +ATOM 1656 HD2 PHE A 105 34.240 9.530 13.987 1.00 0.00 H +ATOM 1657 CE1 PHE A 105 36.815 12.302 13.390 1.00 0.00 C +ATOM 1658 HE1 PHE A 105 37.523 13.106 13.236 1.00 0.00 H +ATOM 1659 CE2 PHE A 105 35.857 10.623 14.838 1.00 0.00 C +ATOM 1660 HE2 PHE A 105 35.820 10.104 15.784 1.00 0.00 H +ATOM 1661 CZ PHE A 105 36.786 11.639 14.619 1.00 0.00 C +ATOM 1662 HZ PHE A 105 37.453 11.935 15.414 1.00 0.00 H +ATOM 1663 N GLN A 106 33.591 12.977 9.619 1.00 0.00 N +ATOM 1664 H GLN A 106 33.516 12.168 9.013 1.00 0.00 H +ATOM 1665 CA GLN A 106 34.097 14.217 9.046 1.00 0.00 C +ATOM 1666 HA GLN A 106 34.791 14.657 9.765 1.00 0.00 H +ATOM 1667 C GLN A 106 33.034 15.250 8.790 1.00 0.00 C +ATOM 1668 O GLN A 106 33.246 16.420 9.049 1.00 0.00 O +ATOM 1669 CB GLN A 106 34.902 14.018 7.685 1.00 0.00 C +ATOM 1670 HB2 GLN A 106 34.220 13.596 6.945 1.00 0.00 H +ATOM 1671 HB3 GLN A 106 35.691 13.288 7.857 1.00 0.00 H +ATOM 1672 CG GLN A 106 35.545 15.311 7.084 1.00 0.00 C +ATOM 1673 HG2 GLN A 106 34.794 16.096 7.027 1.00 0.00 H +ATOM 1674 HG3 GLN A 106 36.324 15.654 7.765 1.00 0.00 H +ATOM 1675 CD GLN A 106 36.150 15.199 5.669 1.00 0.00 C +ATOM 1676 NE2 GLN A 106 36.785 16.268 5.142 1.00 0.00 N +ATOM 1677 HE21 GLN A 106 37.175 16.197 4.210 1.00 0.00 H +ATOM 1678 HE22 GLN A 106 36.846 17.126 5.664 1.00 0.00 H +ATOM 1679 OE1 GLN A 106 36.100 14.154 5.055 1.00 0.00 O +ATOM 1680 N MET A 107 31.938 14.835 8.201 1.00 0.00 N +ATOM 1681 H MET A 107 31.824 13.857 7.961 1.00 0.00 H +ATOM 1682 CA MET A 107 30.974 15.806 7.799 1.00 0.00 C +ATOM 1683 HA MET A 107 31.307 16.794 8.108 1.00 0.00 H +ATOM 1684 C MET A 107 29.629 15.797 8.444 1.00 0.00 C +ATOM 1685 O MET A 107 28.803 16.625 8.138 1.00 0.00 O +ATOM 1686 CB MET A 107 30.965 15.956 6.253 1.00 0.00 C +ATOM 1687 HB2 MET A 107 30.533 16.930 6.017 1.00 0.00 H +ATOM 1688 HB3 MET A 107 32.007 15.998 5.931 1.00 0.00 H +ATOM 1689 CG MET A 107 30.249 14.948 5.414 1.00 0.00 C +ATOM 1690 HG2 MET A 107 29.173 15.078 5.533 1.00 0.00 H +ATOM 1691 HG3 MET A 107 30.526 13.938 5.705 1.00 0.00 H +ATOM 1692 SD MET A 107 30.720 15.242 3.680 1.00 0.00 S +ATOM 1693 CE MET A 107 32.208 14.282 3.569 1.00 0.00 C +ATOM 1694 HE1 MET A 107 33.032 14.808 4.048 1.00 0.00 H +ATOM 1695 HE2 MET A 107 32.059 13.325 4.069 1.00 0.00 H +ATOM 1696 HE3 MET A 107 32.403 14.082 2.524 1.00 0.00 H +ATOM 1697 N GLY A 108 29.426 14.898 9.360 1.00 0.00 N +ATOM 1698 H GLY A 108 30.135 14.216 9.611 1.00 0.00 H +ATOM 1699 CA GLY A 108 28.171 14.908 10.002 1.00 0.00 C +ATOM 1700 HA2 GLY A 108 28.290 14.390 10.955 1.00 0.00 H +ATOM 1701 HA3 GLY A 108 27.822 15.920 10.211 1.00 0.00 H +ATOM 1702 C GLY A 108 27.167 14.191 9.173 1.00 0.00 C +ATOM 1703 O GLY A 108 27.213 14.077 7.947 1.00 0.00 O +ATOM 1704 N GLU A 109 26.229 13.752 9.922 1.00 0.00 N +ATOM 1705 H GLU A 109 26.298 13.849 10.923 1.00 0.00 H +ATOM 1706 CA GLU A 109 25.194 12.972 9.395 1.00 0.00 C +ATOM 1707 HA GLU A 109 25.643 12.190 8.776 1.00 0.00 H +ATOM 1708 C GLU A 109 24.294 13.728 8.464 1.00 0.00 C +ATOM 1709 O GLU A 109 23.773 13.176 7.517 1.00 0.00 O +ATOM 1710 CB GLU A 109 24.504 12.291 10.559 1.00 0.00 C +ATOM 1711 HB2 GLU A 109 24.800 11.275 10.294 1.00 0.00 H +ATOM 1712 HB3 GLU A 109 24.957 12.547 11.521 1.00 0.00 H +ATOM 1713 CG GLU A 109 23.014 12.550 10.613 1.00 0.00 C +ATOM 1714 HG2 GLU A 109 22.541 12.586 9.634 1.00 0.00 H +ATOM 1715 HG3 GLU A 109 22.817 13.480 11.151 1.00 0.00 H +ATOM 1716 CD GLU A 109 22.389 11.387 11.297 1.00 0.00 C +ATOM 1717 OE1 GLU A 109 23.273 10.455 11.551 1.00 0.00 O +ATOM 1718 OE2 GLU A 109 21.211 11.320 11.559 1.00 0.00 O +ATOM 1719 N THR A 110 24.136 15.006 8.712 1.00 0.00 N +ATOM 1720 H THR A 110 24.472 15.407 9.572 1.00 0.00 H +ATOM 1721 CA THR A 110 23.311 15.770 7.809 1.00 0.00 C +ATOM 1722 HA THR A 110 22.372 15.245 7.630 1.00 0.00 H +ATOM 1723 C THR A 110 24.041 15.885 6.502 1.00 0.00 C +ATOM 1724 O THR A 110 23.473 15.600 5.441 1.00 0.00 O +ATOM 1725 CB THR A 110 22.983 17.158 8.357 1.00 0.00 C +ATOM 1726 HB THR A 110 23.898 17.698 8.603 1.00 0.00 H +ATOM 1727 CG2 THR A 110 22.191 17.949 7.329 1.00 0.00 C +ATOM 1728 HG21 THR A 110 22.812 18.207 6.471 1.00 0.00 H +ATOM 1729 HG22 THR A 110 21.332 17.366 6.992 1.00 0.00 H +ATOM 1730 HG23 THR A 110 21.837 18.877 7.777 1.00 0.00 H +ATOM 1731 OG1 THR A 110 22.213 17.003 9.511 1.00 0.00 O +ATOM 1732 HG1 THR A 110 21.785 17.838 9.704 1.00 0.00 H +ATOM 1733 N GLY A 111 25.303 16.316 6.628 1.00 0.00 N +ATOM 1734 H GLY A 111 25.689 16.435 7.551 1.00 0.00 H +ATOM 1735 CA GLY A 111 26.186 16.471 5.507 1.00 0.00 C +ATOM 1736 HA2 GLY A 111 25.923 17.372 4.952 1.00 0.00 H +ATOM 1737 HA3 GLY A 111 27.212 16.557 5.864 1.00 0.00 H +ATOM 1738 C GLY A 111 26.097 15.287 4.577 1.00 0.00 C +ATOM 1739 O GLY A 111 25.734 15.440 3.423 1.00 0.00 O +ATOM 1740 N VAL A 112 26.357 14.096 5.097 1.00 0.00 N +ATOM 1741 H VAL A 112 26.635 14.029 6.072 1.00 0.00 H +ATOM 1742 CA VAL A 112 26.308 12.899 4.265 1.00 0.00 C +ATOM 1743 HA VAL A 112 27.018 13.024 3.446 1.00 0.00 H +ATOM 1744 C VAL A 112 24.964 12.621 3.636 1.00 0.00 C +ATOM 1745 O VAL A 112 24.859 12.272 2.446 1.00 0.00 O +ATOM 1746 CB VAL A 112 26.728 11.717 5.092 1.00 0.00 C +ATOM 1747 HB VAL A 112 26.025 11.522 5.904 1.00 0.00 H +ATOM 1748 CG1 VAL A 112 26.831 10.501 4.171 1.00 0.00 C +ATOM 1749 HG11 VAL A 112 25.844 10.175 3.846 1.00 0.00 H +ATOM 1750 HG12 VAL A 112 27.288 9.673 4.714 1.00 0.00 H +ATOM 1751 HG13 VAL A 112 27.444 10.729 3.297 1.00 0.00 H +ATOM 1752 CG2 VAL A 112 28.094 12.024 5.661 1.00 0.00 C +ATOM 1753 HG21 VAL A 112 28.140 12.865 6.320 1.00 0.00 H +ATOM 1754 HG22 VAL A 112 28.468 11.156 6.196 1.00 0.00 H +ATOM 1755 HG23 VAL A 112 28.785 12.224 4.842 1.00 0.00 H +ATOM 1756 N ALA A 113 23.963 12.764 4.509 1.00 0.00 N +ATOM 1757 H ALA A 113 24.167 13.078 5.452 1.00 0.00 H +ATOM 1758 CA ALA A 113 22.585 12.549 4.177 1.00 0.00 C +ATOM 1759 HA ALA A 113 22.514 11.493 3.911 1.00 0.00 H +ATOM 1760 C ALA A 113 22.174 13.272 2.886 1.00 0.00 C +ATOM 1761 O ALA A 113 21.330 12.788 2.133 1.00 0.00 O +ATOM 1762 CB ALA A 113 21.684 12.704 5.383 1.00 0.00 C +ATOM 1763 HB1 ALA A 113 20.653 12.504 5.092 1.00 0.00 H +ATOM 1764 HB2 ALA A 113 21.971 11.988 6.154 1.00 0.00 H +ATOM 1765 HB3 ALA A 113 21.747 13.718 5.775 1.00 0.00 H +ATOM 1766 N GLY A 114 22.817 14.414 2.584 1.00 0.00 N +ATOM 1767 H GLY A 114 23.497 14.778 3.245 1.00 0.00 H +ATOM 1768 CA GLY A 114 22.562 15.168 1.337 1.00 0.00 C +ATOM 1769 HA2 GLY A 114 22.964 16.173 1.461 1.00 0.00 H +ATOM 1770 HA3 GLY A 114 21.486 15.249 1.184 1.00 0.00 H +ATOM 1771 C GLY A 114 23.180 14.581 0.055 1.00 0.00 C +ATOM 1772 O GLY A 114 23.081 15.143 -1.047 1.00 0.00 O +ATOM 1773 N PHE A 115 23.995 13.532 0.164 1.00 0.00 N +ATOM 1774 H PHE A 115 24.163 13.129 1.079 1.00 0.00 H +ATOM 1775 CA PHE A 115 24.597 12.897 -0.987 1.00 0.00 C +ATOM 1776 HA PHE A 115 24.828 13.609 -1.781 1.00 0.00 H +ATOM 1777 C PHE A 115 23.680 11.810 -1.523 1.00 0.00 C +ATOM 1778 O PHE A 115 24.096 10.705 -1.810 1.00 0.00 O +ATOM 1779 CB PHE A 115 25.859 12.201 -0.532 1.00 0.00 C +ATOM 1780 HB2 PHE A 115 26.190 11.484 -1.281 1.00 0.00 H +ATOM 1781 HB3 PHE A 115 25.715 11.625 0.375 1.00 0.00 H +ATOM 1782 CG PHE A 115 27.048 13.118 -0.410 1.00 0.00 C +ATOM 1783 CD1 PHE A 115 27.038 14.220 0.450 1.00 0.00 C +ATOM 1784 HD1 PHE A 115 26.181 14.421 1.072 1.00 0.00 H +ATOM 1785 CD2 PHE A 115 28.190 12.875 -1.169 1.00 0.00 C +ATOM 1786 HD2 PHE A 115 28.168 12.065 -1.875 1.00 0.00 H +ATOM 1787 CE1 PHE A 115 28.143 15.066 0.554 1.00 0.00 C +ATOM 1788 HE1 PHE A 115 28.119 15.901 1.240 1.00 0.00 H +ATOM 1789 CE2 PHE A 115 29.297 13.718 -1.090 1.00 0.00 C +ATOM 1790 HE2 PHE A 115 30.163 13.512 -1.705 1.00 0.00 H +ATOM 1791 CZ PHE A 115 29.279 14.807 -0.210 1.00 0.00 C +ATOM 1792 HZ PHE A 115 30.146 15.445 -0.125 1.00 0.00 H +ATOM 1793 N THR A 116 22.425 12.135 -1.608 1.00 0.00 N +ATOM 1794 H THR A 116 22.173 13.052 -1.271 1.00 0.00 H +ATOM 1795 CA THR A 116 21.377 11.253 -2.029 1.00 0.00 C +ATOM 1796 HA THR A 116 21.104 10.606 -1.195 1.00 0.00 H +ATOM 1797 C THR A 116 21.708 10.398 -3.199 1.00 0.00 C +ATOM 1798 O THR A 116 21.553 9.198 -3.138 1.00 0.00 O +ATOM 1799 CB THR A 116 20.161 12.081 -2.431 1.00 0.00 C +ATOM 1800 HB THR A 116 20.389 12.711 -3.292 1.00 0.00 H +ATOM 1801 CG2 THR A 116 19.008 11.149 -2.788 1.00 0.00 C +ATOM 1802 HG21 THR A 116 18.901 10.369 -2.034 1.00 0.00 H +ATOM 1803 HG22 THR A 116 19.161 10.700 -3.769 1.00 0.00 H +ATOM 1804 HG23 THR A 116 18.085 11.728 -2.827 1.00 0.00 H +ATOM 1805 OG1 THR A 116 19.804 12.910 -1.382 1.00 0.00 O +ATOM 1806 HG1 THR A 116 20.257 13.751 -1.472 1.00 0.00 H +ATOM 1807 N ASN A 117 22.097 11.033 -4.290 1.00 0.00 N +ATOM 1808 H ASN A 117 22.206 12.036 -4.276 1.00 0.00 H +ATOM 1809 CA ASN A 117 22.437 10.262 -5.487 1.00 0.00 C +ATOM 1810 HA ASN A 117 21.562 9.650 -5.689 1.00 0.00 H +ATOM 1811 C ASN A 117 23.567 9.243 -5.317 1.00 0.00 C +ATOM 1812 O ASN A 117 23.509 8.116 -5.796 1.00 0.00 O +ATOM 1813 CB ASN A 117 22.662 11.135 -6.745 1.00 0.00 C +ATOM 1814 HB2 ASN A 117 23.568 11.726 -6.601 1.00 0.00 H +ATOM 1815 HB3 ASN A 117 22.800 10.503 -7.621 1.00 0.00 H +ATOM 1816 CG ASN A 117 21.484 12.062 -6.992 1.00 0.00 C +ATOM 1817 ND2 ASN A 117 21.771 13.310 -7.345 1.00 0.00 N +ATOM 1818 HD21 ASN A 117 22.717 13.636 -7.415 1.00 0.00 H +ATOM 1819 HD22 ASN A 117 20.991 13.929 -7.496 1.00 0.00 H +ATOM 1820 OD1 ASN A 117 20.321 11.676 -6.853 1.00 0.00 O +ATOM 1821 N SER A 118 24.651 9.648 -4.641 1.00 0.00 N +ATOM 1822 H SER A 118 24.704 10.575 -4.239 1.00 0.00 H +ATOM 1823 CA SER A 118 25.762 8.725 -4.415 1.00 0.00 C +ATOM 1824 HA SER A 118 26.123 8.326 -5.363 1.00 0.00 H +ATOM 1825 C SER A 118 25.289 7.572 -3.536 1.00 0.00 C +ATOM 1826 O SER A 118 25.709 6.442 -3.723 1.00 0.00 O +ATOM 1827 CB SER A 118 26.918 9.386 -3.675 1.00 0.00 C +ATOM 1828 HB2 SER A 118 26.626 9.600 -2.646 1.00 0.00 H +ATOM 1829 HB3 SER A 118 27.762 8.696 -3.657 1.00 0.00 H +ATOM 1830 OG SER A 118 27.319 10.605 -4.289 1.00 0.00 O +ATOM 1831 HG SER A 118 27.198 10.664 -5.262 1.00 0.00 H +ATOM 1832 N LEU A 119 24.455 7.904 -2.537 1.00 0.00 N +ATOM 1833 H LEU A 119 24.223 8.884 -2.398 1.00 0.00 H +ATOM 1834 CA LEU A 119 23.915 6.932 -1.603 1.00 0.00 C +ATOM 1835 HA LEU A 119 24.757 6.424 -1.134 1.00 0.00 H +ATOM 1836 C LEU A 119 23.157 5.816 -2.353 1.00 0.00 C +ATOM 1837 O LEU A 119 23.346 4.623 -2.123 1.00 0.00 O +ATOM 1838 CB LEU A 119 23.055 7.570 -0.462 1.00 0.00 C +ATOM 1839 HB2 LEU A 119 22.569 6.772 0.088 1.00 0.00 H +ATOM 1840 HB3 LEU A 119 22.262 8.159 -0.919 1.00 0.00 H +ATOM 1841 CG LEU A 119 23.805 8.477 0.545 1.00 0.00 C +ATOM 1842 HG LEU A 119 24.311 9.278 0.028 1.00 0.00 H +ATOM 1843 CD1 LEU A 119 22.820 9.096 1.552 1.00 0.00 C +ATOM 1844 HD11 LEU A 119 23.358 9.743 2.245 1.00 0.00 H +ATOM 1845 HD12 LEU A 119 22.298 8.309 2.096 1.00 0.00 H +ATOM 1846 HD13 LEU A 119 22.092 9.707 1.019 1.00 0.00 H +ATOM 1847 CD2 LEU A 119 24.871 7.716 1.305 1.00 0.00 C +ATOM 1848 HD21 LEU A 119 24.429 6.851 1.800 1.00 0.00 H +ATOM 1849 HD22 LEU A 119 25.649 7.389 0.618 1.00 0.00 H +ATOM 1850 HD23 LEU A 119 25.332 8.362 2.052 1.00 0.00 H +ATOM 1851 N ARG A 120 22.328 6.218 -3.268 1.00 0.00 N +ATOM 1852 H ARG A 120 22.173 7.218 -3.359 1.00 0.00 H +ATOM 1853 CA ARG A 120 21.559 5.277 -4.064 1.00 0.00 C +ATOM 1854 HA ARG A 120 20.971 4.629 -3.408 1.00 0.00 H +ATOM 1855 C ARG A 120 22.499 4.404 -4.862 1.00 0.00 C +ATOM 1856 O ARG A 120 22.321 3.185 -4.994 1.00 0.00 O +ATOM 1857 CB ARG A 120 20.652 6.054 -5.001 1.00 0.00 C +ATOM 1858 HB2 ARG A 120 21.267 6.643 -5.682 1.00 0.00 H +ATOM 1859 HB3 ARG A 120 20.065 6.750 -4.397 1.00 0.00 H +ATOM 1860 CG ARG A 120 19.692 5.215 -5.805 1.00 0.00 C +ATOM 1861 HG2 ARG A 120 20.265 4.546 -6.395 1.00 0.00 H +ATOM 1862 HG3 ARG A 120 19.057 4.649 -5.121 1.00 0.00 H +ATOM 1863 CD ARG A 120 18.812 6.103 -6.691 1.00 0.00 C +ATOM 1864 HD2 ARG A 120 17.887 5.555 -6.886 1.00 0.00 H +ATOM 1865 HD3 ARG A 120 18.531 7.013 -6.158 1.00 0.00 H +ATOM 1866 NE ARG A 120 19.436 6.395 -7.989 1.00 0.00 N +ATOM 1867 HE ARG A 120 19.304 5.715 -8.717 1.00 0.00 H +ATOM 1868 CZ ARG A 120 20.063 7.534 -8.323 1.00 0.00 C +ATOM 1869 NH1 ARG A 120 20.176 8.571 -7.491 1.00 0.00 N +ATOM 1870 HH11 ARG A 120 19.743 8.508 -6.586 1.00 0.00 H +ATOM 1871 HH12 ARG A 120 20.423 9.488 -7.827 1.00 0.00 H +ATOM 1872 NH2 ARG A 120 20.590 7.621 -9.552 1.00 0.00 N +ATOM 1873 HH21 ARG A 120 21.029 8.475 -9.845 1.00 0.00 H +ATOM 1874 HH22 ARG A 120 20.516 6.859 -10.202 1.00 0.00 H +ATOM 1875 N MET A 121 23.540 5.042 -5.402 1.00 0.00 N +ATOM 1876 H MET A 121 23.671 6.036 -5.258 1.00 0.00 H +ATOM 1877 CA MET A 121 24.487 4.278 -6.166 1.00 0.00 C +ATOM 1878 HA MET A 121 23.928 3.659 -6.869 1.00 0.00 H +ATOM 1879 C MET A 121 25.257 3.292 -5.298 1.00 0.00 C +ATOM 1880 O MET A 121 25.527 2.163 -5.684 1.00 0.00 O +ATOM 1881 CB MET A 121 25.459 5.106 -7.024 1.00 0.00 C +ATOM 1882 HB2 MET A 121 26.227 4.446 -7.431 1.00 0.00 H +ATOM 1883 HB3 MET A 121 25.949 5.836 -6.378 1.00 0.00 H +ATOM 1884 CG MET A 121 24.814 5.829 -8.186 1.00 0.00 C +ATOM 1885 HG2 MET A 121 24.556 5.128 -8.980 1.00 0.00 H +ATOM 1886 HG3 MET A 121 23.913 6.330 -7.833 1.00 0.00 H +ATOM 1887 SD MET A 121 25.972 7.091 -8.810 1.00 0.00 S +ATOM 1888 CE MET A 121 24.874 8.392 -9.376 1.00 0.00 C +ATOM 1889 HE1 MET A 121 23.907 7.965 -9.640 1.00 0.00 H +ATOM 1890 HE2 MET A 121 25.309 8.865 -10.257 1.00 0.00 H +ATOM 1891 HE3 MET A 121 24.749 9.131 -8.585 1.00 0.00 H +ATOM 1892 N LEU A 122 25.609 3.678 -4.115 1.00 0.00 N +ATOM 1893 H LEU A 122 25.451 4.628 -3.796 1.00 0.00 H +ATOM 1894 CA LEU A 122 26.303 2.724 -3.301 1.00 0.00 C +ATOM 1895 HA LEU A 122 27.157 2.320 -3.847 1.00 0.00 H +ATOM 1896 C LEU A 122 25.384 1.542 -2.982 1.00 0.00 C +ATOM 1897 O LEU A 122 25.783 0.380 -3.045 1.00 0.00 O +ATOM 1898 CB LEU A 122 26.813 3.389 -2.014 1.00 0.00 C +ATOM 1899 HB2 LEU A 122 25.982 3.924 -1.551 1.00 0.00 H +ATOM 1900 HB3 LEU A 122 27.140 2.618 -1.315 1.00 0.00 H +ATOM 1901 CG LEU A 122 27.977 4.377 -2.250 1.00 0.00 C +ATOM 1902 HG LEU A 122 27.765 5.033 -3.091 1.00 0.00 H +ATOM 1903 CD1 LEU A 122 28.199 5.235 -0.997 1.00 0.00 C +ATOM 1904 HD11 LEU A 122 27.304 5.822 -0.795 1.00 0.00 H +ATOM 1905 HD12 LEU A 122 28.420 4.601 -0.138 1.00 0.00 H +ATOM 1906 HD13 LEU A 122 29.033 5.919 -1.160 1.00 0.00 H +ATOM 1907 CD2 LEU A 122 29.275 3.619 -2.520 1.00 0.00 C +ATOM 1908 HD21 LEU A 122 29.197 3.080 -3.461 1.00 0.00 H +ATOM 1909 HD22 LEU A 122 30.094 4.332 -2.607 1.00 0.00 H +ATOM 1910 HD23 LEU A 122 29.487 2.927 -1.707 1.00 0.00 H +ATOM 1911 N GLN A 123 24.141 1.872 -2.662 1.00 0.00 N +ATOM 1912 H GLN A 123 23.872 2.848 -2.578 1.00 0.00 H +ATOM 1913 CA GLN A 123 23.218 0.843 -2.309 1.00 0.00 C +ATOM 1914 HA GLN A 123 23.648 0.281 -1.477 1.00 0.00 H +ATOM 1915 C GLN A 123 23.031 -0.161 -3.436 1.00 0.00 C +ATOM 1916 O GLN A 123 22.839 -1.359 -3.222 1.00 0.00 O +ATOM 1917 CB GLN A 123 21.906 1.412 -1.823 1.00 0.00 C +ATOM 1918 HB2 GLN A 123 21.522 2.145 -2.534 1.00 0.00 H +ATOM 1919 HB3 GLN A 123 22.078 1.903 -0.865 1.00 0.00 H +ATOM 1920 CG GLN A 123 20.878 0.291 -1.655 1.00 0.00 C +ATOM 1921 HG2 GLN A 123 20.453 0.015 -2.621 1.00 0.00 H +ATOM 1922 HG3 GLN A 123 21.378 -0.582 -1.231 1.00 0.00 H +ATOM 1923 CD GLN A 123 19.752 0.635 -0.715 1.00 0.00 C +ATOM 1924 NE2 GLN A 123 19.106 -0.400 -0.165 1.00 0.00 N +ATOM 1925 HE21 GLN A 123 19.412 -1.340 -0.345 1.00 0.00 H +ATOM 1926 HE22 GLN A 123 18.344 -0.180 0.451 1.00 0.00 H +ATOM 1927 OE1 GLN A 123 19.462 1.817 -0.494 1.00 0.00 O +ATOM 1928 N GLN A 124 23.122 0.323 -4.655 1.00 0.00 N +ATOM 1929 H GLN A 124 23.234 1.320 -4.794 1.00 0.00 H +ATOM 1930 CA GLN A 124 22.950 -0.563 -5.767 1.00 0.00 C +ATOM 1931 HA GLN A 124 22.219 -1.342 -5.541 1.00 0.00 H +ATOM 1932 C GLN A 124 24.230 -1.222 -6.136 1.00 0.00 C +ATOM 1933 O GLN A 124 24.231 -1.960 -7.102 1.00 0.00 O +ATOM 1934 CB GLN A 124 22.496 0.186 -7.011 1.00 0.00 C +ATOM 1935 HB2 GLN A 124 23.233 0.955 -7.247 1.00 0.00 H +ATOM 1936 HB3 GLN A 124 22.405 -0.499 -7.854 1.00 0.00 H +ATOM 1937 CG GLN A 124 21.113 0.864 -6.802 1.00 0.00 C +ATOM 1938 HG2 GLN A 124 21.077 1.507 -5.937 1.00 0.00 H +ATOM 1939 HG3 GLN A 124 20.376 0.080 -6.625 1.00 0.00 H +ATOM 1940 CD GLN A 124 20.695 1.603 -8.065 1.00 0.00 C +ATOM 1941 NE2 GLN A 124 20.660 2.932 -7.983 1.00 0.00 N +ATOM 1942 HE21 GLN A 124 20.444 3.417 -8.830 1.00 0.00 H +ATOM 1943 HE22 GLN A 124 20.995 3.353 -7.135 1.00 0.00 H +ATOM 1944 OE1 GLN A 124 20.435 1.007 -9.105 1.00 0.00 O +ATOM 1945 N LYS A 125 25.333 -0.904 -5.432 1.00 0.00 N +ATOM 1946 H LYS A 125 25.250 -0.284 -4.634 1.00 0.00 H +ATOM 1947 CA LYS A 125 26.642 -1.497 -5.741 1.00 0.00 C +ATOM 1948 HA LYS A 125 27.327 -1.029 -5.032 1.00 0.00 H +ATOM 1949 C LYS A 125 27.236 -1.136 -7.086 1.00 0.00 C +ATOM 1950 O LYS A 125 28.038 -1.891 -7.662 1.00 0.00 O +ATOM 1951 CB LYS A 125 26.785 -3.007 -5.499 1.00 0.00 C +ATOM 1952 HB2 LYS A 125 26.307 -3.558 -6.311 1.00 0.00 H +ATOM 1953 HB3 LYS A 125 27.842 -3.271 -5.490 1.00 0.00 H +ATOM 1954 CG LYS A 125 26.150 -3.432 -4.194 1.00 0.00 C +ATOM 1955 HG2 LYS A 125 25.066 -3.466 -4.317 1.00 0.00 H +ATOM 1956 HG3 LYS A 125 26.375 -2.664 -3.452 1.00 0.00 H +ATOM 1957 CD LYS A 125 26.628 -4.764 -3.630 1.00 0.00 C +ATOM 1958 HD2 LYS A 125 27.714 -4.804 -3.595 1.00 0.00 H +ATOM 1959 HD3 LYS A 125 26.286 -5.557 -4.298 1.00 0.00 H +ATOM 1960 CE LYS A 125 26.056 -5.005 -2.249 1.00 0.00 C +ATOM 1961 HE2 LYS A 125 24.988 -4.763 -2.268 1.00 0.00 H +ATOM 1962 HE3 LYS A 125 26.143 -6.073 -2.028 1.00 0.00 H +ATOM 1963 NZ LYS A 125 26.723 -4.240 -1.184 1.00 0.00 N +ATOM 1964 HZ1 LYS A 125 26.594 -3.247 -1.333 1.00 0.00 H +ATOM 1965 HZ2 LYS A 125 27.706 -4.458 -1.116 1.00 0.00 H +ATOM 1966 HZ3 LYS A 125 26.294 -4.439 -0.279 1.00 0.00 H +ATOM 1967 N ARG A 126 26.931 0.051 -7.551 1.00 0.00 N +ATOM 1968 H ARG A 126 26.340 0.647 -6.982 1.00 0.00 H +ATOM 1969 CA ARG A 126 27.493 0.559 -8.783 1.00 0.00 C +ATOM 1970 HA ARG A 126 27.803 -0.236 -9.465 1.00 0.00 H +ATOM 1971 C ARG A 126 28.727 1.370 -8.364 1.00 0.00 C +ATOM 1972 O ARG A 126 28.698 2.603 -8.244 1.00 0.00 O +ATOM 1973 CB ARG A 126 26.447 1.436 -9.447 1.00 0.00 C +ATOM 1974 HB2 ARG A 126 26.034 2.127 -8.708 1.00 0.00 H +ATOM 1975 HB3 ARG A 126 26.909 2.016 -10.247 1.00 0.00 H +ATOM 1976 CG ARG A 126 25.331 0.591 -10.060 1.00 0.00 C +ATOM 1977 HG2 ARG A 126 25.086 -0.261 -9.424 1.00 0.00 H +ATOM 1978 HG3 ARG A 126 25.684 0.209 -11.020 1.00 0.00 H +ATOM 1979 CD ARG A 126 24.077 1.407 -10.257 1.00 0.00 C +ATOM 1980 HD2 ARG A 126 23.404 1.267 -9.414 1.00 0.00 H +ATOM 1981 HD3 ARG A 126 24.357 2.463 -10.270 1.00 0.00 H +ATOM 1982 NE ARG A 126 23.389 1.151 -11.525 1.00 0.00 N +ATOM 1983 HE ARG A 126 23.738 1.658 -12.329 1.00 0.00 H +ATOM 1984 CZ ARG A 126 22.437 0.236 -11.710 1.00 0.00 C +ATOM 1985 NH1 ARG A 126 22.050 -0.621 -10.737 1.00 0.00 N +ATOM 1986 HH11 ARG A 126 21.320 -1.286 -10.897 1.00 0.00 H +ATOM 1987 HH12 ARG A 126 22.374 -0.472 -9.800 1.00 0.00 H +ATOM 1988 NH2 ARG A 126 21.903 0.089 -12.914 1.00 0.00 N +ATOM 1989 HH21 ARG A 126 21.320 -0.705 -13.115 1.00 0.00 H +ATOM 1990 HH22 ARG A 126 22.196 0.711 -13.648 1.00 0.00 H +ATOM 1991 N TRP A 127 29.811 0.656 -8.115 1.00 0.00 N +ATOM 1992 H TRP A 127 29.754 -0.353 -8.156 1.00 0.00 H +ATOM 1993 CA TRP A 127 31.006 1.287 -7.578 1.00 0.00 C +ATOM 1994 HA TRP A 127 30.603 1.849 -6.733 1.00 0.00 H +ATOM 1995 C TRP A 127 31.698 2.391 -8.338 1.00 0.00 C +ATOM 1996 O TRP A 127 31.997 3.452 -7.791 1.00 0.00 O +ATOM 1997 CB TRP A 127 31.972 0.365 -6.884 1.00 0.00 C +ATOM 1998 HB2 TRP A 127 32.524 0.937 -6.144 1.00 0.00 H +ATOM 1999 HB3 TRP A 127 32.685 -0.023 -7.614 1.00 0.00 H +ATOM 2000 CG TRP A 127 31.312 -0.804 -6.170 1.00 0.00 C +ATOM 2001 CD1 TRP A 127 31.459 -2.091 -6.537 1.00 0.00 C +ATOM 2002 HD1 TRP A 127 32.014 -2.421 -7.409 1.00 0.00 H +ATOM 2003 CD2 TRP A 127 30.547 -0.799 -4.953 1.00 0.00 C +ATOM 2004 CE2 TRP A 127 30.272 -2.151 -4.640 1.00 0.00 C +ATOM 2005 CE3 TRP A 127 30.093 0.186 -4.059 1.00 0.00 C +ATOM 2006 HE3 TRP A 127 30.306 1.225 -4.259 1.00 0.00 H +ATOM 2007 NE1 TRP A 127 30.849 -2.899 -5.641 1.00 0.00 N +ATOM 2008 HE1 TRP A 127 30.792 -3.902 -5.741 1.00 0.00 H +ATOM 2009 CZ2 TRP A 127 29.592 -2.521 -3.488 1.00 0.00 C +ATOM 2010 HZ2 TRP A 127 29.468 -3.562 -3.249 1.00 0.00 H +ATOM 2011 CZ3 TRP A 127 29.371 -0.185 -2.949 1.00 0.00 C +ATOM 2012 HZ3 TRP A 127 28.992 0.575 -2.279 1.00 0.00 H +ATOM 2013 CH2 TRP A 127 29.121 -1.538 -2.661 1.00 0.00 C +ATOM 2014 HH2 TRP A 127 28.578 -1.792 -1.764 1.00 0.00 H +ATOM 2015 N ASP A 128 32.033 2.125 -9.566 1.00 0.00 N +ATOM 2016 H ASP A 128 31.947 1.197 -9.950 1.00 0.00 H +ATOM 2017 CA ASP A 128 32.673 3.158 -10.326 1.00 0.00 C +ATOM 2018 HA ASP A 128 33.592 3.476 -9.831 1.00 0.00 H +ATOM 2019 C ASP A 128 31.775 4.365 -10.441 1.00 0.00 C +ATOM 2020 O ASP A 128 32.223 5.481 -10.293 1.00 0.00 O +ATOM 2021 CB ASP A 128 33.022 2.647 -11.709 1.00 0.00 C +ATOM 2022 HB2 ASP A 128 33.231 3.501 -12.357 1.00 0.00 H +ATOM 2023 HB3 ASP A 128 32.182 2.091 -12.131 1.00 0.00 H +ATOM 2024 CG ASP A 128 34.252 1.767 -11.655 1.00 0.00 C +ATOM 2025 OD1 ASP A 128 34.591 1.122 -10.684 1.00 0.00 O +ATOM 2026 OD2 ASP A 128 34.975 1.827 -12.747 1.00 0.00 O +ATOM 2027 N GLU A 129 30.485 4.147 -10.667 1.00 0.00 N +ATOM 2028 H GLU A 129 30.142 3.211 -10.815 1.00 0.00 H +ATOM 2029 CA GLU A 129 29.597 5.285 -10.773 1.00 0.00 C +ATOM 2030 HA GLU A 129 30.000 5.949 -11.539 1.00 0.00 H +ATOM 2031 C GLU A 129 29.506 6.124 -9.527 1.00 0.00 C +ATOM 2032 O GLU A 129 29.475 7.348 -9.579 1.00 0.00 O +ATOM 2033 CB GLU A 129 28.218 4.853 -11.254 1.00 0.00 C +ATOM 2034 HB2 GLU A 129 27.564 5.721 -11.349 1.00 0.00 H +ATOM 2035 HB3 GLU A 129 27.786 4.152 -10.540 1.00 0.00 H +ATOM 2036 CG GLU A 129 28.393 4.177 -12.624 1.00 0.00 C +ATOM 2037 HG2 GLU A 129 28.635 4.948 -13.360 1.00 0.00 H +ATOM 2038 HG3 GLU A 129 29.228 3.475 -12.620 1.00 0.00 H +ATOM 2039 CD GLU A 129 27.200 3.402 -13.093 1.00 0.00 C +ATOM 2040 OE1 GLU A 129 26.112 4.134 -13.170 1.00 0.00 O +ATOM 2041 OE2 GLU A 129 27.257 2.230 -13.425 1.00 0.00 O +ATOM 2042 N ALA A 130 29.447 5.458 -8.406 1.00 0.00 N +ATOM 2043 H ALA A 130 29.424 4.444 -8.410 1.00 0.00 H +ATOM 2044 CA ALA A 130 29.333 6.189 -7.175 1.00 0.00 C +ATOM 2045 HA ALA A 130 28.474 6.860 -7.217 1.00 0.00 H +ATOM 2046 C ALA A 130 30.585 7.018 -6.962 1.00 0.00 C +ATOM 2047 O ALA A 130 30.532 8.158 -6.530 1.00 0.00 O +ATOM 2048 CB ALA A 130 29.154 5.214 -6.016 1.00 0.00 C +ATOM 2049 HB1 ALA A 130 30.014 4.546 -5.947 1.00 0.00 H +ATOM 2050 HB2 ALA A 130 29.055 5.773 -5.085 1.00 0.00 H +ATOM 2051 HB3 ALA A 130 28.256 4.615 -6.165 1.00 0.00 H +ATOM 2052 N ALA A 131 31.719 6.422 -7.307 1.00 0.00 N +ATOM 2053 H ALA A 131 31.699 5.479 -7.685 1.00 0.00 H +ATOM 2054 CA ALA A 131 33.001 7.077 -7.118 1.00 0.00 C +ATOM 2055 HA ALA A 131 33.106 7.324 -6.062 1.00 0.00 H +ATOM 2056 C ALA A 131 33.049 8.379 -7.884 1.00 0.00 C +ATOM 2057 O ALA A 131 33.534 9.400 -7.396 1.00 0.00 O +ATOM 2058 CB ALA A 131 34.177 6.172 -7.526 1.00 0.00 C +ATOM 2059 HB1 ALA A 131 34.084 5.876 -8.570 1.00 0.00 H +ATOM 2060 HB2 ALA A 131 35.118 6.705 -7.394 1.00 0.00 H +ATOM 2061 HB3 ALA A 131 34.176 5.278 -6.902 1.00 0.00 H +ATOM 2062 N VAL A 132 32.547 8.324 -9.108 1.00 0.00 N +ATOM 2063 H VAL A 132 32.209 7.431 -9.461 1.00 0.00 H +ATOM 2064 CA VAL A 132 32.512 9.491 -9.950 1.00 0.00 C +ATOM 2065 HA VAL A 132 33.504 9.944 -9.962 1.00 0.00 H +ATOM 2066 C VAL A 132 31.571 10.535 -9.338 1.00 0.00 C +ATOM 2067 O VAL A 132 31.939 11.694 -9.199 1.00 0.00 O +ATOM 2068 CB VAL A 132 32.140 9.126 -11.415 1.00 0.00 C +ATOM 2069 HB VAL A 132 31.303 8.427 -11.410 1.00 0.00 H +ATOM 2070 CG1 VAL A 132 31.731 10.329 -12.214 1.00 0.00 C +ATOM 2071 HG11 VAL A 132 32.511 11.090 -12.163 1.00 0.00 H +ATOM 2072 HG12 VAL A 132 30.793 10.729 -11.834 1.00 0.00 H +ATOM 2073 HG13 VAL A 132 31.579 10.039 -13.254 1.00 0.00 H +ATOM 2074 CG2 VAL A 132 33.328 8.465 -12.117 1.00 0.00 C +ATOM 2075 HG21 VAL A 132 33.040 8.150 -13.120 1.00 0.00 H +ATOM 2076 HG22 VAL A 132 34.169 9.156 -12.178 1.00 0.00 H +ATOM 2077 HG23 VAL A 132 33.633 7.577 -11.561 1.00 0.00 H +ATOM 2078 N ASN A 133 30.381 10.120 -8.922 1.00 0.00 N +ATOM 2079 H ASN A 133 30.139 9.135 -9.010 1.00 0.00 H +ATOM 2080 CA ASN A 133 29.429 11.043 -8.347 1.00 0.00 C +ATOM 2081 HA ASN A 133 29.302 11.882 -9.030 1.00 0.00 H +ATOM 2082 C ASN A 133 29.941 11.631 -7.031 1.00 0.00 C +ATOM 2083 O ASN A 133 29.747 12.793 -6.695 1.00 0.00 O +ATOM 2084 CB ASN A 133 28.077 10.372 -8.139 1.00 0.00 C +ATOM 2085 HB2 ASN A 133 27.762 9.882 -9.060 1.00 0.00 H +ATOM 2086 HB3 ASN A 133 28.179 9.594 -7.381 1.00 0.00 H +ATOM 2087 CG ASN A 133 26.999 11.333 -7.676 1.00 0.00 C +ATOM 2088 ND2 ASN A 133 26.390 11.964 -8.650 1.00 0.00 N +ATOM 2089 HD21 ASN A 133 26.593 11.745 -9.605 1.00 0.00 H +ATOM 2090 HD22 ASN A 133 25.776 12.708 -8.374 1.00 0.00 H +ATOM 2091 OD1 ASN A 133 26.783 11.565 -6.470 1.00 0.00 O +ATOM 2092 N LEU A 134 30.619 10.839 -6.241 1.00 0.00 N +ATOM 2093 H LEU A 134 30.770 9.869 -6.482 1.00 0.00 H +ATOM 2094 CA LEU A 134 31.072 11.360 -4.966 1.00 0.00 C +ATOM 2095 HA LEU A 134 30.215 11.761 -4.423 1.00 0.00 H +ATOM 2096 C LEU A 134 32.052 12.534 -5.152 1.00 0.00 C +ATOM 2097 O LEU A 134 32.141 13.426 -4.319 1.00 0.00 O +ATOM 2098 CB LEU A 134 31.765 10.268 -4.071 1.00 0.00 C +ATOM 2099 HB2 LEU A 134 32.442 9.703 -4.713 1.00 0.00 H +ATOM 2100 HB3 LEU A 134 32.378 10.765 -3.327 1.00 0.00 H +ATOM 2101 CG LEU A 134 30.822 9.280 -3.348 1.00 0.00 C +ATOM 2102 HG LEU A 134 30.072 8.908 -4.043 1.00 0.00 H +ATOM 2103 CD1 LEU A 134 31.637 8.091 -2.819 1.00 0.00 C +ATOM 2104 HD11 LEU A 134 32.361 8.436 -2.082 1.00 0.00 H +ATOM 2105 HD12 LEU A 134 32.151 7.601 -3.646 1.00 0.00 H +ATOM 2106 HD13 LEU A 134 30.964 7.374 -2.349 1.00 0.00 H +ATOM 2107 CD2 LEU A 134 30.133 9.963 -2.183 1.00 0.00 C +ATOM 2108 HD21 LEU A 134 29.547 10.769 -2.600 1.00 0.00 H +ATOM 2109 HD22 LEU A 134 30.850 10.366 -1.468 1.00 0.00 H +ATOM 2110 HD23 LEU A 134 29.465 9.265 -1.680 1.00 0.00 H +ATOM 2111 N ALA A 135 32.835 12.481 -6.229 1.00 0.00 N +ATOM 2112 H ALA A 135 32.750 11.689 -6.854 1.00 0.00 H +ATOM 2113 CA ALA A 135 33.864 13.477 -6.512 1.00 0.00 C +ATOM 2114 HA ALA A 135 34.419 13.624 -5.585 1.00 0.00 H +ATOM 2115 C ALA A 135 33.310 14.861 -6.863 1.00 0.00 C +ATOM 2116 O ALA A 135 33.984 15.895 -6.728 1.00 0.00 O +ATOM 2117 CB ALA A 135 34.896 12.944 -7.534 1.00 0.00 C +ATOM 2118 HB1 ALA A 135 35.333 12.008 -7.183 1.00 0.00 H +ATOM 2119 HB2 ALA A 135 35.693 13.683 -7.626 1.00 0.00 H +ATOM 2120 HB3 ALA A 135 34.433 12.804 -8.511 1.00 0.00 H +ATOM 2121 N LYS A 136 32.059 14.900 -7.291 1.00 0.00 N +ATOM 2122 H LYS A 136 31.526 14.037 -7.299 1.00 0.00 H +ATOM 2123 CA LYS A 136 31.394 16.158 -7.631 1.00 0.00 C +ATOM 2124 HA LYS A 136 32.098 16.860 -8.084 1.00 0.00 H +ATOM 2125 C LYS A 136 30.821 16.786 -6.414 1.00 0.00 C +ATOM 2126 O LYS A 136 29.636 16.840 -6.241 1.00 0.00 O +ATOM 2127 CB LYS A 136 30.232 15.925 -8.550 1.00 0.00 C +ATOM 2128 HB2 LYS A 136 29.807 16.887 -8.846 1.00 0.00 H +ATOM 2129 HB3 LYS A 136 29.462 15.306 -8.081 1.00 0.00 H +ATOM 2130 CG LYS A 136 30.729 15.180 -9.767 1.00 0.00 C +ATOM 2131 HG2 LYS A 136 31.657 15.636 -10.120 1.00 0.00 H +ATOM 2132 HG3 LYS A 136 30.914 14.134 -9.522 1.00 0.00 H +ATOM 2133 CD LYS A 136 29.707 15.250 -10.878 1.00 0.00 C +ATOM 2134 HD2 LYS A 136 29.444 16.290 -11.084 1.00 0.00 H +ATOM 2135 HD3 LYS A 136 28.814 14.718 -10.545 1.00 0.00 H +ATOM 2136 CE LYS A 136 30.268 14.629 -12.133 1.00 0.00 C +ATOM 2137 HE2 LYS A 136 31.050 13.921 -11.835 1.00 0.00 H +ATOM 2138 HE3 LYS A 136 30.739 15.403 -12.748 1.00 0.00 H +ATOM 2139 NZ LYS A 136 29.221 13.906 -12.876 1.00 0.00 N +ATOM 2140 HZ1 LYS A 136 28.713 13.287 -12.260 1.00 0.00 H +ATOM 2141 HZ2 LYS A 136 28.572 14.562 -13.293 1.00 0.00 H +ATOM 2142 HZ3 LYS A 136 29.637 13.353 -13.616 1.00 0.00 H +ATOM 2143 N SER A 137 31.706 17.232 -5.565 1.00 0.00 N +ATOM 2144 H SER A 137 32.700 17.149 -5.759 1.00 0.00 H +ATOM 2145 CA SER A 137 31.249 17.745 -4.320 1.00 0.00 C +ATOM 2146 HA SER A 137 30.287 18.247 -4.435 1.00 0.00 H +ATOM 2147 C SER A 137 32.250 18.739 -3.748 1.00 0.00 C +ATOM 2148 O SER A 137 33.467 18.734 -4.007 1.00 0.00 O +ATOM 2149 CB SER A 137 31.089 16.565 -3.359 1.00 0.00 C +ATOM 2150 HB2 SER A 137 30.732 16.926 -2.394 1.00 0.00 H +ATOM 2151 HB3 SER A 137 30.374 15.840 -3.753 1.00 0.00 H +ATOM 2152 OG SER A 137 32.387 15.944 -3.189 1.00 0.00 O +ATOM 2153 HG SER A 137 32.410 15.120 -3.712 1.00 0.00 H +ATOM 2154 N ARG A 138 31.716 19.611 -2.929 1.00 0.00 N +ATOM 2155 H ARG A 138 30.713 19.634 -2.815 1.00 0.00 H +ATOM 2156 CA ARG A 138 32.553 20.556 -2.228 1.00 0.00 C +ATOM 2157 HA ARG A 138 33.088 21.192 -2.938 1.00 0.00 H +ATOM 2158 C ARG A 138 33.602 19.794 -1.424 1.00 0.00 C +ATOM 2159 O ARG A 138 34.759 20.185 -1.380 1.00 0.00 O +ATOM 2160 CB ARG A 138 31.707 21.412 -1.270 1.00 0.00 C +ATOM 2161 HB2 ARG A 138 31.135 22.129 -1.862 1.00 0.00 H +ATOM 2162 HB3 ARG A 138 31.010 20.783 -0.713 1.00 0.00 H +ATOM 2163 CG ARG A 138 32.595 22.160 -0.276 1.00 0.00 C +ATOM 2164 HG2 ARG A 138 33.000 21.469 0.464 1.00 0.00 H +ATOM 2165 HG3 ARG A 138 33.418 22.600 -0.841 1.00 0.00 H +ATOM 2166 CD ARG A 138 31.900 23.308 0.450 1.00 0.00 C +ATOM 2167 HD2 ARG A 138 31.180 22.903 1.164 1.00 0.00 H +ATOM 2168 HD3 ARG A 138 31.344 23.895 -0.285 1.00 0.00 H +ATOM 2169 NE ARG A 138 32.838 24.218 1.141 1.00 0.00 N +ATOM 2170 HE ARG A 138 33.015 25.115 0.720 1.00 0.00 H +ATOM 2171 CZ ARG A 138 33.555 23.938 2.247 1.00 0.00 C +ATOM 2172 NH1 ARG A 138 33.510 22.756 2.860 1.00 0.00 N +ATOM 2173 HH11 ARG A 138 33.056 21.971 2.455 1.00 0.00 H +ATOM 2174 HH12 ARG A 138 34.200 22.641 3.615 1.00 0.00 H +ATOM 2175 NH2 ARG A 138 34.361 24.872 2.747 1.00 0.00 N +ATOM 2176 HH21 ARG A 138 34.849 24.636 3.629 1.00 0.00 H +ATOM 2177 HH22 ARG A 138 34.096 25.842 2.665 1.00 0.00 H +ATOM 2178 N TRP A 139 33.156 18.686 -0.754 1.00 0.00 N +ATOM 2179 H TRP A 139 32.194 18.427 -0.888 1.00 0.00 H +ATOM 2180 CA TRP A 139 33.983 17.803 0.061 1.00 0.00 C +ATOM 2181 HA TRP A 139 34.260 18.286 0.998 1.00 0.00 H +ATOM 2182 C TRP A 139 35.270 17.410 -0.666 1.00 0.00 C +ATOM 2183 O TRP A 139 36.380 17.568 -0.169 1.00 0.00 O +ATOM 2184 CB TRP A 139 33.179 16.513 0.353 1.00 0.00 C +ATOM 2185 HB2 TRP A 139 32.360 16.763 1.029 1.00 0.00 H +ATOM 2186 HB3 TRP A 139 32.732 16.152 -0.572 1.00 0.00 H +ATOM 2187 CG TRP A 139 33.953 15.389 0.968 1.00 0.00 C +ATOM 2188 CD1 TRP A 139 34.652 15.431 2.133 1.00 0.00 C +ATOM 2189 HD1 TRP A 139 34.793 16.313 2.746 1.00 0.00 H +ATOM 2190 CD2 TRP A 139 33.952 14.006 0.530 1.00 0.00 C +ATOM 2191 CE2 TRP A 139 34.739 13.288 1.457 1.00 0.00 C +ATOM 2192 CE3 TRP A 139 33.421 13.362 -0.556 1.00 0.00 C +ATOM 2193 HE3 TRP A 139 32.848 13.905 -1.293 1.00 0.00 H +ATOM 2194 NE1 TRP A 139 35.172 14.178 2.412 1.00 0.00 N +ATOM 2195 HE1 TRP A 139 35.681 13.954 3.268 1.00 0.00 H +ATOM 2196 CZ2 TRP A 139 34.936 11.905 1.333 1.00 0.00 C +ATOM 2197 HZ2 TRP A 139 35.516 11.357 2.060 1.00 0.00 H +ATOM 2198 CZ3 TRP A 139 33.622 11.998 -0.696 1.00 0.00 C +ATOM 2199 HZ3 TRP A 139 33.198 11.480 -1.537 1.00 0.00 H +ATOM 2200 CH2 TRP A 139 34.375 11.286 0.238 1.00 0.00 C +ATOM 2201 HH2 TRP A 139 34.509 10.222 0.103 1.00 0.00 H +ATOM 2202 N TYR A 140 35.099 16.946 -1.898 1.00 0.00 N +ATOM 2203 H TYR A 140 34.163 16.833 -2.269 1.00 0.00 H +ATOM 2204 CA TYR A 140 36.191 16.538 -2.715 1.00 0.00 C +ATOM 2205 HA TYR A 140 36.800 15.799 -2.198 1.00 0.00 H +ATOM 2206 C TYR A 140 37.040 17.700 -3.080 1.00 0.00 C +ATOM 2207 O TYR A 140 38.249 17.600 -3.104 1.00 0.00 O +ATOM 2208 CB TYR A 140 35.680 15.974 -4.024 1.00 0.00 C +ATOM 2209 HB2 TYR A 140 35.002 15.148 -3.805 1.00 0.00 H +ATOM 2210 HB3 TYR A 140 35.109 16.731 -4.562 1.00 0.00 H +ATOM 2211 CG TYR A 140 36.783 15.454 -4.903 1.00 0.00 C +ATOM 2212 CD1 TYR A 140 37.310 14.184 -4.675 1.00 0.00 C +ATOM 2213 HD1 TYR A 140 36.935 13.599 -3.849 1.00 0.00 H +ATOM 2214 CD2 TYR A 140 37.220 16.182 -6.006 1.00 0.00 C +ATOM 2215 HD2 TYR A 140 36.782 17.152 -6.208 1.00 0.00 H +ATOM 2216 CE1 TYR A 140 38.266 13.637 -5.521 1.00 0.00 C +ATOM 2217 HE1 TYR A 140 38.634 12.638 -5.362 1.00 0.00 H +ATOM 2218 CE2 TYR A 140 38.183 15.655 -6.868 1.00 0.00 C +ATOM 2219 HE2 TYR A 140 38.514 16.225 -7.722 1.00 0.00 H +ATOM 2220 CZ TYR A 140 38.692 14.382 -6.619 1.00 0.00 C +ATOM 2221 OH TYR A 140 39.652 13.867 -7.440 1.00 0.00 O +ATOM 2222 HH TYR A 140 39.433 14.062 -8.362 1.00 0.00 H +ATOM 2223 N ASN A 141 36.417 18.806 -3.437 1.00 0.00 N +ATOM 2224 H ASN A 141 35.405 18.821 -3.524 1.00 0.00 H +ATOM 2225 CA ASN A 141 37.201 19.967 -3.824 1.00 0.00 C +ATOM 2226 HA ASN A 141 37.957 19.616 -4.529 1.00 0.00 H +ATOM 2227 C ASN A 141 38.025 20.578 -2.692 1.00 0.00 C +ATOM 2228 O ASN A 141 39.125 21.021 -2.934 1.00 0.00 O +ATOM 2229 CB ASN A 141 36.354 21.017 -4.559 1.00 0.00 C +ATOM 2230 HB2 ASN A 141 35.428 21.205 -4.018 1.00 0.00 H +ATOM 2231 HB3 ASN A 141 36.908 21.951 -4.654 1.00 0.00 H +ATOM 2232 CG ASN A 141 36.042 20.485 -5.925 1.00 0.00 C +ATOM 2233 ND2 ASN A 141 37.057 20.542 -6.779 1.00 0.00 N +ATOM 2234 HD21 ASN A 141 37.929 20.963 -6.517 1.00 0.00 H +ATOM 2235 HD22 ASN A 141 36.869 20.189 -7.701 1.00 0.00 H +ATOM 2236 OD1 ASN A 141 34.970 19.921 -6.193 1.00 0.00 O +ATOM 2237 N GLN A 142 37.516 20.570 -1.452 1.00 0.00 N +ATOM 2238 H GLN A 142 36.573 20.217 -1.340 1.00 0.00 H +ATOM 2239 CA GLN A 142 38.203 21.102 -0.286 1.00 0.00 C +ATOM 2240 HA GLN A 142 38.746 21.990 -0.616 1.00 0.00 H +ATOM 2241 C GLN A 142 39.253 20.216 0.305 1.00 0.00 C +ATOM 2242 O GLN A 142 40.294 20.718 0.733 1.00 0.00 O +ATOM 2243 CB GLN A 142 37.273 21.534 0.843 1.00 0.00 C +ATOM 2244 HB2 GLN A 142 37.860 21.936 1.671 1.00 0.00 H +ATOM 2245 HB3 GLN A 142 36.716 20.669 1.207 1.00 0.00 H +ATOM 2246 CG GLN A 142 36.270 22.605 0.363 1.00 0.00 C +ATOM 2247 HG2 GLN A 142 35.589 22.189 -0.366 1.00 0.00 H +ATOM 2248 HG3 GLN A 142 35.705 22.920 1.231 1.00 0.00 H +ATOM 2249 CD GLN A 142 36.919 23.835 -0.246 1.00 0.00 C +ATOM 2250 NE2 GLN A 142 37.869 24.412 0.488 1.00 0.00 N +ATOM 2251 HE21 GLN A 142 38.303 25.229 0.097 1.00 0.00 H +ATOM 2252 HE22 GLN A 142 38.133 24.034 1.383 1.00 0.00 H +ATOM 2253 OE1 GLN A 142 36.555 24.336 -1.338 1.00 0.00 O +ATOM 2254 N THR A 143 38.962 18.920 0.414 1.00 0.00 N +ATOM 2255 H THR A 143 38.111 18.575 -0.020 1.00 0.00 H +ATOM 2256 CA THR A 143 39.915 17.982 0.970 1.00 0.00 C +ATOM 2257 HA THR A 143 40.887 18.447 1.125 1.00 0.00 H +ATOM 2258 C THR A 143 40.082 16.866 -0.006 1.00 0.00 C +ATOM 2259 O THR A 143 39.735 15.731 0.268 1.00 0.00 O +ATOM 2260 CB THR A 143 39.450 17.417 2.314 1.00 0.00 C +ATOM 2261 HB THR A 143 40.100 16.597 2.620 1.00 0.00 H +ATOM 2262 CG2 THR A 143 39.581 18.539 3.361 1.00 0.00 C +ATOM 2263 HG21 THR A 143 40.599 18.930 3.374 1.00 0.00 H +ATOM 2264 HG22 THR A 143 39.347 18.140 4.348 1.00 0.00 H +ATOM 2265 HG23 THR A 143 38.889 19.352 3.140 1.00 0.00 H +ATOM 2266 OG1 THR A 143 38.108 16.952 2.212 1.00 0.00 O +ATOM 2267 HG1 THR A 143 37.634 17.451 1.525 1.00 0.00 H +ATOM 2268 N PRO A 144 40.673 17.176 -1.132 1.00 0.00 N +ATOM 2269 CA PRO A 144 40.849 16.180 -2.176 1.00 0.00 C +ATOM 2270 HA PRO A 144 39.864 15.844 -2.502 1.00 0.00 H +ATOM 2271 C PRO A 144 41.654 14.900 -1.835 1.00 0.00 C +ATOM 2272 O PRO A 144 41.303 13.811 -2.251 1.00 0.00 O +ATOM 2273 CB PRO A 144 41.511 16.906 -3.343 1.00 0.00 C +ATOM 2274 HB2 PRO A 144 40.736 17.260 -4.024 1.00 0.00 H +ATOM 2275 HB3 PRO A 144 42.214 16.273 -3.885 1.00 0.00 H +ATOM 2276 CG PRO A 144 42.209 18.111 -2.727 1.00 0.00 C +ATOM 2277 HG2 PRO A 144 43.231 17.837 -2.460 1.00 0.00 H +ATOM 2278 HG3 PRO A 144 42.215 18.962 -3.410 1.00 0.00 H +ATOM 2279 CD PRO A 144 41.437 18.425 -1.462 1.00 0.00 C +ATOM 2280 HD2 PRO A 144 42.121 18.714 -0.663 1.00 0.00 H +ATOM 2281 HD3 PRO A 144 40.737 19.233 -1.676 1.00 0.00 H +ATOM 2282 N ASN A 145 42.799 15.005 -1.150 1.00 0.00 N +ATOM 2283 H ASN A 145 43.137 15.912 -0.866 1.00 0.00 H +ATOM 2284 CA ASN A 145 43.556 13.795 -0.855 1.00 0.00 C +ATOM 2285 HA ASN A 145 43.707 13.248 -1.789 1.00 0.00 H +ATOM 2286 C ASN A 145 42.808 12.837 0.071 1.00 0.00 C +ATOM 2287 O ASN A 145 42.831 11.641 -0.107 1.00 0.00 O +ATOM 2288 CB ASN A 145 44.967 14.078 -0.267 1.00 0.00 C +ATOM 2289 HB2 ASN A 145 44.865 14.689 0.629 1.00 0.00 H +ATOM 2290 HB3 ASN A 145 45.431 13.133 0.016 1.00 0.00 H +ATOM 2291 CG ASN A 145 45.926 14.771 -1.247 1.00 0.00 C +ATOM 2292 ND2 ASN A 145 46.778 15.613 -0.724 1.00 0.00 N +ATOM 2293 HD21 ASN A 145 46.818 15.792 0.262 1.00 0.00 H +ATOM 2294 HD22 ASN A 145 47.441 16.023 -1.362 1.00 0.00 H +ATOM 2295 OD1 ASN A 145 45.945 14.546 -2.466 1.00 0.00 O +ATOM 2296 N ARG A 146 42.186 13.392 1.093 1.00 0.00 N +ATOM 2297 H ARG A 146 42.151 14.396 1.186 1.00 0.00 H +ATOM 2298 CA ARG A 146 41.428 12.546 1.974 1.00 0.00 C +ATOM 2299 HA ARG A 146 42.018 11.687 2.301 1.00 0.00 H +ATOM 2300 C ARG A 146 40.192 11.985 1.244 1.00 0.00 C +ATOM 2301 O ARG A 146 39.849 10.821 1.353 1.00 0.00 O +ATOM 2302 CB ARG A 146 40.979 13.333 3.175 1.00 0.00 C +ATOM 2303 HB2 ARG A 146 41.841 13.574 3.800 1.00 0.00 H +ATOM 2304 HB3 ARG A 146 40.482 14.254 2.862 1.00 0.00 H +ATOM 2305 CG ARG A 146 39.990 12.467 3.950 1.00 0.00 C +ATOM 2306 HG2 ARG A 146 40.485 11.537 4.241 1.00 0.00 H +ATOM 2307 HG3 ARG A 146 39.090 12.235 3.381 1.00 0.00 H +ATOM 2308 CD ARG A 146 39.503 13.164 5.172 1.00 0.00 C +ATOM 2309 HD2 ARG A 146 40.401 13.565 5.649 1.00 0.00 H +ATOM 2310 HD3 ARG A 146 38.840 13.983 4.883 1.00 0.00 H +ATOM 2311 NE ARG A 146 38.826 12.261 6.058 1.00 0.00 N +ATOM 2312 HE ARG A 146 38.459 11.366 5.766 1.00 0.00 H +ATOM 2313 CZ ARG A 146 38.629 12.673 7.282 1.00 0.00 C +ATOM 2314 NH1 ARG A 146 39.095 13.860 7.620 1.00 0.00 N +ATOM 2315 HH11 ARG A 146 38.984 14.130 8.607 1.00 0.00 H +ATOM 2316 HH12 ARG A 146 39.684 14.393 7.023 1.00 0.00 H +ATOM 2317 NH2 ARG A 146 38.012 11.926 8.174 1.00 0.00 N +ATOM 2318 HH21 ARG A 146 37.531 11.083 7.876 1.00 0.00 H +ATOM 2319 HH22 ARG A 146 37.950 12.304 9.116 1.00 0.00 H +ATOM 2320 N ALA A 147 39.499 12.858 0.516 1.00 0.00 N +ATOM 2321 H ALA A 147 39.738 13.843 0.508 1.00 0.00 H +ATOM 2322 CA ALA A 147 38.337 12.409 -0.243 1.00 0.00 C +ATOM 2323 HA ALA A 147 37.571 12.056 0.449 1.00 0.00 H +ATOM 2324 C ALA A 147 38.711 11.249 -1.164 1.00 0.00 C +ATOM 2325 O ALA A 147 38.004 10.253 -1.233 1.00 0.00 O +ATOM 2326 CB ALA A 147 37.757 13.567 -1.063 1.00 0.00 C +ATOM 2327 HB1 ALA A 147 36.859 13.226 -1.579 1.00 0.00 H +ATOM 2328 HB2 ALA A 147 38.486 13.933 -1.786 1.00 0.00 H +ATOM 2329 HB3 ALA A 147 37.473 14.379 -0.391 1.00 0.00 H +ATOM 2330 N LYS A 148 39.833 11.397 -1.895 1.00 0.00 N +ATOM 2331 H LYS A 148 40.326 12.284 -1.848 1.00 0.00 H +ATOM 2332 CA LYS A 148 40.311 10.381 -2.802 1.00 0.00 C +ATOM 2333 HA LYS A 148 39.579 10.208 -3.593 1.00 0.00 H +ATOM 2334 C LYS A 148 40.505 9.058 -2.106 1.00 0.00 C +ATOM 2335 O LYS A 148 40.250 7.993 -2.676 1.00 0.00 O +ATOM 2336 CB LYS A 148 41.649 10.731 -3.384 1.00 0.00 C +ATOM 2337 HB2 LYS A 148 42.256 9.837 -3.550 1.00 0.00 H +ATOM 2338 HB3 LYS A 148 42.191 11.358 -2.676 1.00 0.00 H +ATOM 2339 CG LYS A 148 41.498 11.406 -4.714 1.00 0.00 C +ATOM 2340 HG2 LYS A 148 41.361 10.666 -5.504 1.00 0.00 H +ATOM 2341 HG3 LYS A 148 40.594 12.010 -4.663 1.00 0.00 H +ATOM 2342 CD LYS A 148 42.645 12.334 -5.052 1.00 0.00 C +ATOM 2343 HD2 LYS A 148 43.143 12.664 -4.139 1.00 0.00 H +ATOM 2344 HD3 LYS A 148 43.372 11.807 -5.672 1.00 0.00 H +ATOM 2345 CE LYS A 148 42.130 13.565 -5.758 1.00 0.00 C +ATOM 2346 HE2 LYS A 148 41.364 14.022 -5.121 1.00 0.00 H +ATOM 2347 HE3 LYS A 148 41.644 13.247 -6.683 1.00 0.00 H +ATOM 2348 NZ LYS A 148 43.173 14.548 -6.053 1.00 0.00 N +ATOM 2349 HZ1 LYS A 148 42.770 15.362 -6.499 1.00 0.00 H +ATOM 2350 HZ2 LYS A 148 43.641 14.830 -5.200 1.00 0.00 H +ATOM 2351 HZ3 LYS A 148 43.866 14.146 -6.672 1.00 0.00 H +ATOM 2352 N ARG A 149 41.020 9.142 -0.888 1.00 0.00 N +ATOM 2353 H ARG A 149 41.249 10.050 -0.501 1.00 0.00 H +ATOM 2354 CA ARG A 149 41.256 7.910 -0.098 1.00 0.00 C +ATOM 2355 HA ARG A 149 41.825 7.213 -0.714 1.00 0.00 H +ATOM 2356 C ARG A 149 39.972 7.156 0.231 1.00 0.00 C +ATOM 2357 O ARG A 149 39.879 5.947 0.022 1.00 0.00 O +ATOM 2358 CB ARG A 149 42.067 8.179 1.172 1.00 0.00 C +ATOM 2359 HB2 ARG A 149 41.710 9.080 1.670 1.00 0.00 H +ATOM 2360 HB3 ARG A 149 41.911 7.338 1.845 1.00 0.00 H +ATOM 2361 CG ARG A 149 43.579 8.274 0.901 1.00 0.00 C +ATOM 2362 HG2 ARG A 149 43.915 7.468 0.255 1.00 0.00 H +ATOM 2363 HG3 ARG A 149 43.790 9.212 0.389 1.00 0.00 H +ATOM 2364 CD ARG A 149 44.356 8.219 2.187 1.00 0.00 C +ATOM 2365 HD2 ARG A 149 45.425 8.232 1.968 1.00 0.00 H +ATOM 2366 HD3 ARG A 149 44.152 7.259 2.668 1.00 0.00 H +ATOM 2367 NE ARG A 149 43.993 9.279 3.111 1.00 0.00 N +ATOM 2368 HE ARG A 149 43.331 9.100 3.868 1.00 0.00 H +ATOM 2369 CZ ARG A 149 44.576 10.492 3.105 1.00 0.00 C +ATOM 2370 NH1 ARG A 149 45.526 10.790 2.217 1.00 0.00 N +ATOM 2371 HH11 ARG A 149 46.007 11.663 2.267 1.00 0.00 H +ATOM 2372 HH12 ARG A 149 45.789 10.083 1.556 1.00 0.00 H +ATOM 2373 NH2 ARG A 149 44.267 11.453 3.956 1.00 0.00 N +ATOM 2374 HH21 ARG A 149 43.638 11.138 4.705 1.00 0.00 H +ATOM 2375 HH22 ARG A 149 44.830 12.268 4.077 1.00 0.00 H +ATOM 2376 N VAL A 150 39.006 7.916 0.726 1.00 0.00 N +ATOM 2377 H VAL A 150 39.207 8.897 0.897 1.00 0.00 H +ATOM 2378 CA VAL A 150 37.687 7.382 1.085 1.00 0.00 C +ATOM 2379 HA VAL A 150 37.817 6.560 1.790 1.00 0.00 H +ATOM 2380 C VAL A 150 36.948 6.824 -0.118 1.00 0.00 C +ATOM 2381 O VAL A 150 36.341 5.749 -0.033 1.00 0.00 O +ATOM 2382 CB VAL A 150 36.847 8.463 1.753 1.00 0.00 C +ATOM 2383 HB VAL A 150 36.818 9.360 1.134 1.00 0.00 H +ATOM 2384 CG1 VAL A 150 35.424 7.960 1.980 1.00 0.00 C +ATOM 2385 HG11 VAL A 150 34.871 8.716 2.536 1.00 0.00 H +ATOM 2386 HG12 VAL A 150 35.446 7.048 2.573 1.00 0.00 H +ATOM 2387 HG13 VAL A 150 34.894 7.792 1.044 1.00 0.00 H +ATOM 2388 CG2 VAL A 150 37.504 8.786 3.098 1.00 0.00 C +ATOM 2389 HG21 VAL A 150 37.536 7.898 3.731 1.00 0.00 H +ATOM 2390 HG22 VAL A 150 36.928 9.558 3.609 1.00 0.00 H +ATOM 2391 HG23 VAL A 150 38.519 9.160 2.966 1.00 0.00 H +ATOM 2392 N ILE A 151 36.998 7.593 -1.217 1.00 0.00 N +ATOM 2393 H ILE A 151 37.460 8.497 -1.153 1.00 0.00 H +ATOM 2394 CA ILE A 151 36.363 7.232 -2.481 1.00 0.00 C +ATOM 2395 HA ILE A 151 35.318 7.001 -2.271 1.00 0.00 H +ATOM 2396 C ILE A 151 36.956 5.957 -3.081 1.00 0.00 C +ATOM 2397 O ILE A 151 36.265 5.136 -3.657 1.00 0.00 O +ATOM 2398 CB ILE A 151 36.376 8.373 -3.523 1.00 0.00 C +ATOM 2399 HB ILE A 151 37.393 8.761 -3.601 1.00 0.00 H +ATOM 2400 CG1 ILE A 151 35.440 9.507 -3.098 1.00 0.00 C +ATOM 2401 HG12 ILE A 151 35.663 9.791 -2.071 1.00 0.00 H +ATOM 2402 HG13 ILE A 151 34.406 9.166 -3.127 1.00 0.00 H +ATOM 2403 CG2 ILE A 151 35.955 7.838 -4.912 1.00 0.00 C +ATOM 2404 HG21 ILE A 151 36.722 7.187 -5.330 1.00 0.00 H +ATOM 2405 HG22 ILE A 151 35.826 8.648 -5.628 1.00 0.00 H +ATOM 2406 HG23 ILE A 151 35.015 7.293 -4.828 1.00 0.00 H +ATOM 2407 CD1 ILE A 151 35.583 10.748 -3.955 1.00 0.00 C +ATOM 2408 HD11 ILE A 151 35.166 10.592 -4.949 1.00 0.00 H +ATOM 2409 HD12 ILE A 151 35.034 11.566 -3.488 1.00 0.00 H +ATOM 2410 HD13 ILE A 151 36.633 11.032 -4.033 1.00 0.00 H +ATOM 2411 N THR A 152 38.285 5.807 -2.947 1.00 0.00 N +ATOM 2412 H THR A 152 38.843 6.555 -2.546 1.00 0.00 H +ATOM 2413 CA THR A 152 38.929 4.612 -3.475 1.00 0.00 C +ATOM 2414 HA THR A 152 38.639 4.461 -4.514 1.00 0.00 H +ATOM 2415 C THR A 152 38.485 3.410 -2.696 1.00 0.00 C +ATOM 2416 O THR A 152 38.340 2.316 -3.234 1.00 0.00 O +ATOM 2417 CB THR A 152 40.462 4.709 -3.403 1.00 0.00 C +ATOM 2418 HB THR A 152 40.769 5.124 -2.442 1.00 0.00 H +ATOM 2419 CG2 THR A 152 41.101 3.322 -3.569 1.00 0.00 C +ATOM 2420 HG21 THR A 152 42.171 3.449 -3.734 1.00 0.00 H +ATOM 2421 HG22 THR A 152 40.677 2.810 -4.432 1.00 0.00 H +ATOM 2422 HG23 THR A 152 40.981 2.723 -2.666 1.00 0.00 H +ATOM 2423 OG1 THR A 152 40.912 5.546 -4.438 1.00 0.00 O +ATOM 2424 HG1 THR A 152 40.798 6.454 -4.123 1.00 0.00 H +ATOM 2425 N THR A 153 38.288 3.651 -1.405 1.00 0.00 N +ATOM 2426 H THR A 153 38.434 4.580 -1.033 1.00 0.00 H +ATOM 2427 CA THR A 153 37.808 2.598 -0.543 1.00 0.00 C +ATOM 2428 HA THR A 153 38.472 1.733 -0.613 1.00 0.00 H +ATOM 2429 C THR A 153 36.403 2.148 -0.958 1.00 0.00 C +ATOM 2430 O THR A 153 36.084 0.971 -0.905 1.00 0.00 O +ATOM 2431 CB THR A 153 37.837 3.101 0.909 1.00 0.00 C +ATOM 2432 HB THR A 153 37.177 3.943 1.064 1.00 0.00 H +ATOM 2433 CG2 THR A 153 37.421 1.998 1.833 1.00 0.00 C +ATOM 2434 HG21 THR A 153 37.518 2.338 2.864 1.00 0.00 H +ATOM 2435 HG22 THR A 153 36.386 1.706 1.662 1.00 0.00 H +ATOM 2436 HG23 THR A 153 38.075 1.136 1.691 1.00 0.00 H +ATOM 2437 OG1 THR A 153 39.170 3.468 1.218 1.00 0.00 O +ATOM 2438 HG1 THR A 153 39.401 4.286 0.745 1.00 0.00 H +ATOM 2439 N PHE A 154 35.561 3.099 -1.354 1.00 0.00 N +ATOM 2440 H PHE A 154 35.818 4.075 -1.266 1.00 0.00 H +ATOM 2441 CA PHE A 154 34.211 2.735 -1.737 1.00 0.00 C +ATOM 2442 HA PHE A 154 33.785 2.044 -1.011 1.00 0.00 H +ATOM 2443 C PHE A 154 34.265 2.021 -3.080 1.00 0.00 C +ATOM 2444 O PHE A 154 33.509 1.088 -3.357 1.00 0.00 O +ATOM 2445 CB PHE A 154 33.301 3.984 -1.834 1.00 0.00 C +ATOM 2446 HB2 PHE A 154 32.516 3.769 -2.561 1.00 0.00 H +ATOM 2447 HB3 PHE A 154 33.879 4.812 -2.247 1.00 0.00 H +ATOM 2448 CG PHE A 154 32.587 4.438 -0.575 1.00 0.00 C +ATOM 2449 CD1 PHE A 154 31.723 3.604 0.135 1.00 0.00 C +ATOM 2450 HD1 PHE A 154 31.566 2.590 -0.202 1.00 0.00 H +ATOM 2451 CD2 PHE A 154 32.726 5.755 -0.118 1.00 0.00 C +ATOM 2452 HD2 PHE A 154 33.374 6.434 -0.652 1.00 0.00 H +ATOM 2453 CE1 PHE A 154 31.067 4.048 1.289 1.00 0.00 C +ATOM 2454 HE1 PHE A 154 30.420 3.374 1.833 1.00 0.00 H +ATOM 2455 CE2 PHE A 154 32.056 6.221 1.014 1.00 0.00 C +ATOM 2456 HE2 PHE A 154 32.199 7.238 1.342 1.00 0.00 H +ATOM 2457 CZ PHE A 154 31.230 5.357 1.739 1.00 0.00 C +ATOM 2458 HZ PHE A 154 30.698 5.713 2.605 1.00 0.00 H +ATOM 2459 N ARG A 155 35.175 2.493 -3.923 1.00 0.00 N +ATOM 2460 H ARG A 155 35.696 3.326 -3.665 1.00 0.00 H +ATOM 2461 CA ARG A 155 35.316 1.938 -5.264 1.00 0.00 C +ATOM 2462 HA ARG A 155 34.320 1.899 -5.700 1.00 0.00 H +ATOM 2463 C ARG A 155 35.841 0.525 -5.288 1.00 0.00 C +ATOM 2464 O ARG A 155 35.346 -0.291 -6.046 1.00 0.00 O +ATOM 2465 CB ARG A 155 36.171 2.777 -6.208 1.00 0.00 C +ATOM 2466 HB2 ARG A 155 37.220 2.601 -5.968 1.00 0.00 H +ATOM 2467 HB3 ARG A 155 35.960 3.831 -6.024 1.00 0.00 H +ATOM 2468 CG ARG A 155 35.875 2.497 -7.685 1.00 0.00 C +ATOM 2469 HG2 ARG A 155 34.831 2.726 -7.902 1.00 0.00 H +ATOM 2470 HG3 ARG A 155 36.034 1.439 -7.890 1.00 0.00 H +ATOM 2471 CD ARG A 155 36.773 3.294 -8.644 1.00 0.00 C +ATOM 2472 HD2 ARG A 155 36.375 4.308 -8.713 1.00 0.00 H +ATOM 2473 HD3 ARG A 155 36.715 2.854 -9.644 1.00 0.00 H +ATOM 2474 NE ARG A 155 38.150 3.369 -8.173 1.00 0.00 N +ATOM 2475 HE ARG A 155 38.424 4.219 -7.712 1.00 0.00 H +ATOM 2476 CZ ARG A 155 39.087 2.432 -8.340 1.00 0.00 C +ATOM 2477 NH1 ARG A 155 38.849 1.282 -8.972 1.00 0.00 N +ATOM 2478 HH11 ARG A 155 39.570 0.605 -9.127 1.00 0.00 H +ATOM 2479 HH12 ARG A 155 37.935 1.139 -9.384 1.00 0.00 H +ATOM 2480 NH2 ARG A 155 40.308 2.659 -7.859 1.00 0.00 N +ATOM 2481 HH21 ARG A 155 40.515 3.520 -7.381 1.00 0.00 H +ATOM 2482 HH22 ARG A 155 41.025 1.967 -7.974 1.00 0.00 H +ATOM 2483 N THR A 156 36.868 0.249 -4.474 1.00 0.00 N +ATOM 2484 H THR A 156 37.248 0.987 -3.895 1.00 0.00 H +ATOM 2485 CA THR A 156 37.514 -1.057 -4.507 1.00 0.00 C +ATOM 2486 HA THR A 156 37.321 -1.550 -5.460 1.00 0.00 H +ATOM 2487 C THR A 156 37.109 -1.998 -3.451 1.00 0.00 C +ATOM 2488 O THR A 156 37.295 -3.180 -3.598 1.00 0.00 O +ATOM 2489 CB THR A 156 39.032 -0.961 -4.347 1.00 0.00 C +ATOM 2490 HB THR A 156 39.481 -1.949 -4.449 1.00 0.00 H +ATOM 2491 CG2 THR A 156 39.573 -0.071 -5.439 1.00 0.00 C +ATOM 2492 HG21 THR A 156 40.384 0.539 -5.043 1.00 0.00 H +ATOM 2493 HG22 THR A 156 39.990 -0.709 -6.218 1.00 0.00 H +ATOM 2494 HG23 THR A 156 38.836 0.581 -5.901 1.00 0.00 H +ATOM 2495 OG1 THR A 156 39.358 -0.446 -3.069 1.00 0.00 O +ATOM 2496 HG1 THR A 156 39.228 0.512 -3.083 1.00 0.00 H +ATOM 2497 N GLY A 157 36.709 -1.480 -2.340 1.00 0.00 N +ATOM 2498 H GLY A 157 36.643 -0.481 -2.190 1.00 0.00 H +ATOM 2499 CA GLY A 157 36.367 -2.395 -1.287 1.00 0.00 C +ATOM 2500 HA2 GLY A 157 35.774 -1.860 -0.545 1.00 0.00 H +ATOM 2501 HA3 GLY A 157 35.775 -3.229 -1.663 1.00 0.00 H +ATOM 2502 C GLY A 157 37.593 -2.959 -0.568 1.00 0.00 C +ATOM 2503 O GLY A 157 37.469 -3.915 0.180 1.00 0.00 O +ATOM 2504 N THR A 158 38.775 -2.357 -0.740 1.00 0.00 N +ATOM 2505 H THR A 158 38.845 -1.574 -1.381 1.00 0.00 H +ATOM 2506 CA THR A 158 40.024 -2.765 -0.073 1.00 0.00 C +ATOM 2507 HA THR A 158 39.890 -3.622 0.586 1.00 0.00 H +ATOM 2508 C THR A 158 40.621 -1.575 0.664 1.00 0.00 C +ATOM 2509 O THR A 158 40.224 -0.442 0.457 1.00 0.00 O +ATOM 2510 CB THR A 158 41.070 -3.045 -1.157 1.00 0.00 C +ATOM 2511 HB THR A 158 41.969 -3.481 -0.720 1.00 0.00 H +ATOM 2512 CG2 THR A 158 40.476 -3.995 -2.198 1.00 0.00 C +ATOM 2513 HG21 THR A 158 40.015 -4.853 -1.707 1.00 0.00 H +ATOM 2514 HG22 THR A 158 39.741 -3.493 -2.820 1.00 0.00 H +ATOM 2515 HG23 THR A 158 41.278 -4.350 -2.845 1.00 0.00 H +ATOM 2516 OG1 THR A 158 41.373 -1.781 -1.765 1.00 0.00 O +ATOM 2517 HG1 THR A 158 41.874 -1.972 -2.572 1.00 0.00 H +ATOM 2518 N TRP A 159 41.661 -1.801 1.418 1.00 0.00 N +ATOM 2519 H TRP A 159 41.929 -2.751 1.605 1.00 0.00 H +ATOM 2520 CA TRP A 159 42.283 -0.731 2.135 1.00 0.00 C +ATOM 2521 HA TRP A 159 41.599 0.101 2.320 1.00 0.00 H +ATOM 2522 C TRP A 159 43.479 -0.236 1.389 1.00 0.00 C +ATOM 2523 O TRP A 159 44.382 0.363 1.962 1.00 0.00 O +ATOM 2524 CB TRP A 159 42.833 -1.262 3.462 1.00 0.00 C +ATOM 2525 HB2 TRP A 159 43.493 -2.106 3.269 1.00 0.00 H +ATOM 2526 HB3 TRP A 159 43.405 -0.488 3.976 1.00 0.00 H +ATOM 2527 CG TRP A 159 41.789 -1.694 4.431 1.00 0.00 C +ATOM 2528 CD1 TRP A 159 41.561 -2.966 4.825 1.00 0.00 C +ATOM 2529 HD1 TRP A 159 42.091 -3.835 4.457 1.00 0.00 H +ATOM 2530 CD2 TRP A 159 40.905 -0.874 5.208 1.00 0.00 C +ATOM 2531 CE2 TRP A 159 40.166 -1.732 6.038 1.00 0.00 C +ATOM 2532 CE3 TRP A 159 40.703 0.493 5.285 1.00 0.00 C +ATOM 2533 HE3 TRP A 159 41.273 1.179 4.676 1.00 0.00 H +ATOM 2534 NE1 TRP A 159 40.584 -3.000 5.776 1.00 0.00 N +ATOM 2535 HE1 TRP A 159 40.269 -3.832 6.258 1.00 0.00 H +ATOM 2536 CZ2 TRP A 159 39.195 -1.264 6.923 1.00 0.00 C +ATOM 2537 HZ2 TRP A 159 38.639 -1.946 7.549 1.00 0.00 H +ATOM 2538 CZ3 TRP A 159 39.771 0.948 6.186 1.00 0.00 C +ATOM 2539 HZ3 TRP A 159 39.617 2.012 6.278 1.00 0.00 H +ATOM 2540 CH2 TRP A 159 38.999 0.082 6.984 1.00 0.00 C +ATOM 2541 HH2 TRP A 159 38.301 0.490 7.694 1.00 0.00 H +ATOM 2542 N ASP A 160 43.506 -0.457 0.122 1.00 0.00 N +ATOM 2543 H ASP A 160 42.704 -0.848 -0.368 1.00 0.00 H +ATOM 2544 CA ASP A 160 44.676 -0.042 -0.592 1.00 0.00 C +ATOM 2545 HA ASP A 160 45.523 -0.569 -0.193 1.00 0.00 H +ATOM 2546 C ASP A 160 45.090 1.421 -0.490 1.00 0.00 C +ATOM 2547 O ASP A 160 46.279 1.716 -0.581 1.00 0.00 O +ATOM 2548 CB ASP A 160 44.603 -0.446 -2.041 1.00 0.00 C +ATOM 2549 HB2 ASP A 160 45.487 -0.068 -2.557 1.00 0.00 H +ATOM 2550 HB3 ASP A 160 43.728 0.024 -2.496 1.00 0.00 H +ATOM 2551 CG ASP A 160 44.547 -1.928 -2.276 1.00 0.00 C +ATOM 2552 OD1 ASP A 160 45.074 -2.648 -1.312 1.00 0.00 O +ATOM 2553 OD2 ASP A 160 44.111 -2.414 -3.292 1.00 0.00 O +ATOM 2554 N ALA A 161 44.156 2.338 -0.362 1.00 0.00 N +ATOM 2555 H ALA A 161 43.189 2.051 -0.347 1.00 0.00 H +ATOM 2556 CA ALA A 161 44.485 3.754 -0.334 1.00 0.00 C +ATOM 2557 HA ALA A 161 45.148 4.002 -1.165 1.00 0.00 H +ATOM 2558 C ALA A 161 45.196 4.114 0.933 1.00 0.00 C +ATOM 2559 O ALA A 161 45.815 5.163 1.079 1.00 0.00 O +ATOM 2560 CB ALA A 161 43.212 4.602 -0.431 1.00 0.00 C +ATOM 2561 HB1 ALA A 161 43.084 4.939 -1.460 1.00 0.00 H +ATOM 2562 HB2 ALA A 161 43.252 5.461 0.230 1.00 0.00 H +ATOM 2563 HB3 ALA A 161 42.343 4.013 -0.132 1.00 0.00 H +ATOM 2564 N TYR A 162 45.061 3.229 1.885 1.00 0.00 N +ATOM 2565 H TYR A 162 44.559 2.366 1.726 1.00 0.00 H +ATOM 2566 CA TYR A 162 45.621 3.490 3.172 1.00 0.00 C +ATOM 2567 HA TYR A 162 45.913 4.535 3.284 1.00 0.00 H +ATOM 2568 C TYR A 162 46.856 2.700 3.386 1.00 0.00 C +ATOM 2569 O TYR A 162 47.417 2.722 4.476 1.00 0.00 O +ATOM 2570 CB TYR A 162 44.647 3.185 4.314 1.00 0.00 C +ATOM 2571 HB2 TYR A 162 45.158 3.190 5.277 1.00 0.00 H +ATOM 2572 HB3 TYR A 162 44.198 2.200 4.174 1.00 0.00 H +ATOM 2573 CG TYR A 162 43.587 4.231 4.362 1.00 0.00 C +ATOM 2574 CD1 TYR A 162 42.506 4.142 3.488 1.00 0.00 C +ATOM 2575 HD1 TYR A 162 42.415 3.295 2.824 1.00 0.00 H +ATOM 2576 CD2 TYR A 162 43.718 5.329 5.208 1.00 0.00 C +ATOM 2577 HD2 TYR A 162 44.567 5.411 5.871 1.00 0.00 H +ATOM 2578 CE1 TYR A 162 41.511 5.113 3.486 1.00 0.00 C +ATOM 2579 HE1 TYR A 162 40.658 5.041 2.829 1.00 0.00 H +ATOM 2580 CE2 TYR A 162 42.733 6.318 5.208 1.00 0.00 C +ATOM 2581 HE2 TYR A 162 42.804 7.165 5.877 1.00 0.00 H +ATOM 2582 CZ TYR A 162 41.642 6.198 4.343 1.00 0.00 C +ATOM 2583 OH TYR A 162 40.686 7.175 4.344 1.00 0.00 O +ATOM 2584 HH TYR A 162 40.804 7.830 5.068 1.00 0.00 H +ATOM 2585 N LYS A 163 47.298 1.997 2.362 1.00 0.00 N +ATOM 2586 H LYS A 163 46.805 2.016 1.477 1.00 0.00 H +ATOM 2587 CA LYS A 163 48.508 1.230 2.531 1.00 0.00 C +ATOM 2588 HA LYS A 163 48.865 1.291 3.561 1.00 0.00 H +ATOM 2589 C LYS A 163 49.647 1.863 1.769 1.00 0.00 C +ATOM 2590 O LYS A 163 50.757 2.016 2.340 1.00 0.00 O +ATOM 2591 CB LYS A 163 48.368 -0.254 2.273 1.00 0.00 C +ATOM 2592 HB2 LYS A 163 47.987 -0.305 1.260 1.00 0.00 H +ATOM 2593 HB3 LYS A 163 49.352 -0.726 2.289 1.00 0.00 H +ATOM 2594 CG LYS A 163 47.496 -0.917 3.341 1.00 0.00 C +ATOM 2595 HG2 LYS A 163 46.755 -0.201 3.699 1.00 0.00 H +ATOM 2596 HG3 LYS A 163 48.116 -1.188 4.197 1.00 0.00 H +ATOM 2597 CD LYS A 163 46.720 -2.138 2.861 1.00 0.00 C +ATOM 2598 HD2 LYS A 163 47.146 -3.026 3.330 1.00 0.00 H +ATOM 2599 HD3 LYS A 163 45.698 -2.036 3.217 1.00 0.00 H +ATOM 2600 CE LYS A 163 46.717 -2.350 1.344 1.00 0.00 C +ATOM 2601 HE2 LYS A 163 46.594 -1.392 0.859 1.00 0.00 H +ATOM 2602 HE3 LYS A 163 47.692 -2.747 1.045 1.00 0.00 H +ATOM 2603 NZ LYS A 163 45.641 -3.237 0.865 1.00 0.00 N +ATOM 2604 HZ1 LYS A 163 45.823 -3.465 -0.113 1.00 0.00 H +ATOM 2605 HZ2 LYS A 163 44.770 -2.734 0.742 1.00 0.00 H +ATOM 2606 HZ3 LYS A 163 45.553 -4.091 1.388 1.00 0.00 H +HETATM 2607 N NME A 164 49.484 2.242 0.547 1.00 0.00 N +HETATM 2608 C NME A 164 50.586 2.850 -0.178 1.00 0.00 C +HETATM 2609 H NME A 164 48.590 2.116 0.094 1.00 0.00 H +HETATM 2610 H1 NME A 164 50.650 3.901 0.060 1.00 0.00 H +HETATM 2611 H2 NME A 164 51.517 2.373 0.095 1.00 0.00 H +HETATM 2612 H3 NME A 164 50.434 2.740 -1.242 1.00 0.00 H +TER 2613 NME A 164 +CONECT 1 3 2 7 +CONECT 2 1 +CONECT 3 1 4 5 6 +CONECT 4 3 +CONECT 5 3 +CONECT 6 3 +CONECT 7 1 +CONECT 2589 2607 +CONECT 2607 2589 2608 2609 +CONECT 2608 2610 2611 2612 2607 +CONECT 2609 2607 +CONECT 2610 2608 +CONECT 2611 2608 +CONECT 2612 2608 +END \ No newline at end of file diff --git a/cookbook/assets/toluene.sdf b/cookbook/assets/toluene.sdf new file mode 100644 index 0000000..023ecf4 --- /dev/null +++ b/cookbook/assets/toluene.sdf @@ -0,0 +1,36 @@ +toluene + PyMOL2.5 3D 0 + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 28.9072 8.7434 5.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1966 8.1433 6.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9864 8.4164 5.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2579 9.2269 5.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9780 5.3270 4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3950 5.0740 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3400 5.8600 2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8370 6.9210 3.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4200 7.1960 4.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4980 6.3790 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2298 4.6859 5.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9676 4.2351 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6890 5.6311 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5730 7.5660 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.1874 6.5720 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 6 4 0 0 0 0 + 5 10 4 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 4 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 4 0 0 0 0 + 7 13 1 0 0 0 0 + 8 9 4 0 0 0 0 + 8 14 1 0 0 0 0 + 3 9 1 0 0 0 0 + 9 10 4 0 0 0 0 + 10 15 1 0 0 0 0 +M END +$$$$ diff --git a/cookbook/choose_protocol.ipynb b/cookbook/choose_protocol.ipynb new file mode 100644 index 0000000..152014a --- /dev/null +++ b/cookbook/choose_protocol.ipynb @@ -0,0 +1,491 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "8efbded0-0b69-4392-b8df-7afbd817d733", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "# Choose and Configure a Protocol" + ] + }, + { + "cell_type": "markdown", + "id": "66156fbb-30e8-4d19-b1b0-1e488042ad22", + "metadata": {}, + "source": [ + "A `Protocol` describes the simulation and sampling strategy for a free energy campaign. It is specified with subclasses of the `Protocol` class, and their associated `ProtocolSettings` subclasses." + ] + }, + { + "cell_type": "markdown", + "id": "bbe95b7c-5396-4e0d-b1d3-21910ef2fb07", + "metadata": {}, + "source": [ + "## Setup" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "38b41f0a-d2a3-4231-bf08-1504d3824978", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "from openff.units import unit" + ] + }, + { + "cell_type": "markdown", + "id": "893b1b18-3682-435f-a08f-e08c0f2f8cef", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "## Choose a `Protocol`" + ] + }, + { + "cell_type": "markdown", + "id": "dd66b0da-7366-44d5-b02a-ba2a67581b55", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "Your choice of `Protocol` determines how free energy sampling is performed. At present, the only protocol available is `RelativeHybridTopologyProtocol`:\n", + "\n", + "| Name | [RelativeHybridTopologyProtocol] |\n", + "|:-------------|:-----------------------------------------|\n", + "| Module | `openfe.protocols.openmm_rfe` |\n", + "| Settings | [RelativeHybridTopologyProtocolSettings] | \n", + "| MD Engine | [OpenMM] |\n", + "\n", + "[RelativeHybridTopologyProtocol]: https://docs.openfree.energy/en/stable/reference/api/generated/openfe.protocols.openmm_rfe.RelativeHybridTopologyProtocol.html\n", + "[RelativeHybridTopologyProtocolSettings]: https://docs.openfree.energy/en/stable/reference/api/openmm_rfe.html#openfe.protocols.openmm_rfe.RelativeHybridTopologyProtocolSettings\n", + "[OpenMM]: https://openmm.org" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "b0757f5f-e38f-43ac-b43f-ee2bbea95f0d", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "from openfe.protocols.openmm_rfe import (\n", + " RelativeHybridTopologyProtocol,\n", + " RelativeHybridTopologyProtocolSettings,\n", + ")\n", + "from openfe.protocols.openmm_rfe import equil_rfe_settings" + ] + }, + { + "cell_type": "markdown", + "id": "f9502961-84ce-4983-9c4f-9e07eb619d1f", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "## Configure Protocol Settings" + ] + }, + { + "cell_type": "markdown", + "id": "39517e1a-0e03-414e-8475-59bfb96f3203", + "metadata": {}, + "source": [ + "### From the Defaults" + ] + }, + { + "cell_type": "markdown", + "id": "03fa0695-7066-494a-9e9d-6f7d7f3953d5", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "The user-configurable settings of a `Protocol` are stored in a separate object that inherits from `ProtocolSettings`. The default settings object for a protocol can be retrieved with the `Protocol.default_settings` class method:" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "96c32ead-a8d0-4283-950b-5d27c74ebf16", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "settings = RelativeHybridTopologyProtocol.default_settings()" + ] + }, + { + "cell_type": "markdown", + "id": "b85b39a6-effd-423e-b8a5-b86bc2e7ee77", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "The settings object is a Pydantic data class, and so can be edited and inspected in the usual ways. For example, the default settings can be printed clearly as a dictionary:" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "8d5a6281-50f9-4062-8fa4-375ce2df1bd6", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [ + { + "data": { + "text/plain": [ + "{'forcefield_settings': {'constraints': 'hbonds',\n", + " 'rigid_water': True,\n", + " 'remove_com': False,\n", + " 'hydrogen_mass': 3.0,\n", + " 'forcefields': ['amber/ff14SB.xml',\n", + " 'amber/tip3p_standard.xml',\n", + " 'amber/tip3p_HFE_multivalent.xml',\n", + " 'amber/phosaa10.xml'],\n", + " 'small_molecule_forcefield': 'openff-2.0.0'},\n", + " 'thermo_settings': {'temperature': 298.15 ,\n", + " 'pressure': 0.9869232667160129 ,\n", + " 'ph': None,\n", + " 'redox_potential': None},\n", + " 'system_settings': {'nonbonded_method': 'PME',\n", + " 'nonbonded_cutoff': 1.0 },\n", + " 'solvation_settings': {'solvent_model': 'tip3p',\n", + " 'solvent_padding': 1.2 },\n", + " 'alchemical_settings': {'lambda_functions': 'default',\n", + " 'lambda_windows': 11,\n", + " 'unsampled_endstates': False,\n", + " 'use_dispersion_correction': False,\n", + " 'softcore_LJ_v2': True,\n", + " 'softcore_alpha': 0.85,\n", + " 'interpolate_old_and_new_14s': False,\n", + " 'flatten_torsions': False},\n", + " 'alchemical_sampler_settings': {'online_analysis_interval': 250,\n", + " 'n_repeats': 3,\n", + " 'sampler_method': 'repex',\n", + " 'online_analysis_target_error': 0.0 ,\n", + " 'online_analysis_minimum_iterations': 500,\n", + " 'flatness_criteria': 'logZ-flatness',\n", + " 'gamma0': 1.0,\n", + " 'n_replicas': 11},\n", + " 'engine_settings': {'compute_platform': None},\n", + " 'integrator_settings': {'timestep': 4 ,\n", + " 'collision_rate': 1.0 ,\n", + " 'n_steps': 250 ,\n", + " 'reassign_velocities': False,\n", + " 'n_restart_attempts': 20,\n", + " 'constraint_tolerance': 1e-06,\n", + " 'barostat_frequency': 25 },\n", + " 'simulation_settings': {'equilibration_length': 1.0 ,\n", + " 'production_length': 5.0 ,\n", + " 'forcefield_cache': 'db.json',\n", + " 'minimization_steps': 5000,\n", + " 'output_filename': 'simulation.nc',\n", + " 'output_structure': 'hybrid_system.pdb',\n", + " 'output_indices': 'not water',\n", + " 'checkpoint_interval': 250 ,\n", + " 'checkpoint_storage': 'checkpoint.nc'}}" + ] + }, + "execution_count": 4, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "settings.dict()" + ] + }, + { + "cell_type": "markdown", + "id": "b39aec57-d263-473e-a314-ce2e4519bef9", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "The production simulations could be lengthened from 5 ns to 10 ns:" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "2de6c6a9-bceb-4c9c-ae5a-3d88a72c801a", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "settings.simulation_settings.production_length = 10.0 * unit.nanosecond" + ] + }, + { + "cell_type": "markdown", + "id": "49cf72a9-5230-4232-8a04-001aa725a9b8", + "metadata": {}, + "source": [ + "### From Scratch" + ] + }, + { + "cell_type": "markdown", + "id": "606b0be8-6d76-4a5f-b9b0-9b54967ca988", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "Alternatively, settings can be specified by hand when creating the settings object:" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "844e6fa5-f363-47fa-881d-00328faa601c", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "settings = RelativeHybridTopologyProtocolSettings(\n", + " forcefield_settings=equil_rfe_settings.OpenMMSystemGeneratorFFSettings(\n", + " constraints='hbonds', # 'hbonds': Use constraints for bonds involving hydrogen\n", + " rigid_water=True, # True: Use constraints for bonds in water\n", + " remove_com=False, # False: Do not remove center of mass motion\n", + " hydrogen_mass=3.0, # Perform hydrogen mass repartitioning\n", + " forcefields=[ # OpenMM force fields to use for solvents and proteins\n", + " 'amber/ff14SB.xml',\n", + " 'amber/tip3p_standard.xml',\n", + " 'amber/tip3p_HFE_multivalent.xml',\n", + " 'amber/phosaa10.xml'\n", + " ],\n", + " \n", + " # Small molecule force field to use with OpenMM template generator:\n", + " small_molecule_forcefield='openff-2.0.0',\n", + " ),\n", + " thermo_settings=equil_rfe_settings.ThermoSettings(\n", + " temperature=298.15 * unit.kelvin, # Set thermostat temperature\n", + " pressure=1 * unit.bar, # Set barostat pressure\n", + " ph=None, # None: Do not keep pH constant\n", + " redox_potential=None # None: Do not keep redox potential constant\n", + " ),\n", + " system_settings=equil_rfe_settings.SystemSettings(\n", + " nonbonded_method='PME', # Particle Mesh Ewald for long range electrostatics\n", + " nonbonded_cutoff=1.0 * unit.nm, # Cut off Lennard-Jones interactions beyond 1 nm\n", + " ),\n", + " solvation_settings=equil_rfe_settings.SolvationSettings(\n", + " solvent_model='tip3p', # Solvent model to generate starting coords\n", + " solvent_padding=1.2 * unit.nm, # Total distance between periodic image starting coords\n", + " ),\n", + " alchemical_settings=equil_rfe_settings.AlchemicalSettings(\n", + " lambda_functions='default', # Interpolation functions for force field parameters\n", + " lambda_windows=11, # Split the transformation over n lambda windows\n", + " unsampled_endstates=False, # False: Use only the explicit lambda windows λ∈[0,-1]\n", + " use_dispersion_correction=False, # False: Use LJ dispersion correction only at endpoints\n", + " softcore_LJ_v2=True, # True: Use LJ potential from Gapsys et al. (JCTC 2012)\n", + " softcore_alpha=0.85, # Set soft-core Lennard-Jones potential parameter α\n", + " interpolate_old_and_new_14s=False, # False: Keep all exceptions (1,4 or otherwise) at all λ\n", + " flatten_torsions=False, # False: Keep all torsions at all lambda windows\n", + " ),\n", + " alchemical_sampler_settings=equil_rfe_settings.AlchemicalSamplerSettings(\n", + " n_repeats=3, # Run n independent repeats of each transformation\n", + " \n", + " # H-REX Sampling settings\n", + " sampler_method='repex', # Sample lambda with Hamiltonian Replica Exchange\n", + " n_replicas=11, # Number of HREX replicas with sampler_method='repex'\n", + " \n", + " # # SAMS sampling settings\n", + " # sampler_method='sams', # Sample lambda with Self Adjusted Mixture Sampling\n", + " # flatness_criteria='logZ-flatness', # Criteria for asymptotically optimal sampling\n", + " # gamma0=1.0, # Initial adaptation rate w/ sampler_method='SAMS'\n", + "\n", + " # Compute & write out free energies every n MCMC attempts:\n", + " online_analysis_interval=250,\n", + " \n", + " # Compute & write out free energies only after the first n MCMC attempts:\n", + " online_analysis_minimum_iterations=500,\n", + " \n", + " # Don't stop sampling early, no matter how low the estimated error gets:\n", + " online_analysis_target_error=0.0 * unit.boltzmann_constant * unit.kelvin\n", + " # # Stop sampling when estimated error is small enough:\n", + " # online_analysis_target_error=0.2 * unit.boltzmann_constant * unit.kelvin,\n", + "\n", + " ),\n", + " engine_settings=equil_rfe_settings.OpenMMEngineSettings(\n", + " compute_platform=None, # Let OpenMM choose the best platform for your hardware\n", + " ),\n", + " integrator_settings=equil_rfe_settings.IntegratorSettings(\n", + " timestep=4 * unit.femtosecond, # Integration timestep\n", + " collision_rate=1.0 / unit.picosecond, # Langevin integration collision rate γ\n", + " n_steps=250 * unit.timestep, # Attempt an MCMC move every n integration steps\n", + " reassign_velocities=False, # False: Velocities are not lost through MCMC moves\n", + " n_restart_attempts=20, # Restart simulations the first n times they blow up\n", + " constraint_tolerance=1e-06, # Tolerance for holonomic constraints\n", + " barostat_frequency=25 * unit.timestep, # Attempt MC volume scaling every n integration steps\n", + " ),\n", + " simulation_settings=equil_rfe_settings.SimulationSettings(\n", + " minimization_steps=5000, # Minimize potential energy for n steps\n", + " equilibration_length=1.0 * unit.nanosecond, # Simulation time to equilibrate for\n", + " production_length=5.0 * unit.nanosecond, # Simulation time to collect data for\n", + " output_filename='simulation.nc', # Filename to save trajectory\n", + " output_structure='hybrid_system.pdb', # Filename to save starting coordinates\n", + " checkpoint_storage='checkpoint.nc', # Filename for simulation checkpoints\n", + " forcefield_cache='db.json', # Cache for small molecule residue templates\n", + " output_indices='not water', # Do not save water positions\n", + " checkpoint_interval=250 * unit.timestep, # Save a checkpoint every n integration steps\n", + " ),\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "b499d852-4d7e-47c5-9342-31017baed37c", + "metadata": { + "editable": true, + "nbsphinx": "hidden", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "# Double check that the above settings match the defaults - delete this cell if you configure things yourself!\n", + "assert settings == RelativeHybridTopologyProtocol.default_settings()" + ] + }, + { + "cell_type": "markdown", + "id": "99a37707-7658-4ccd-844e-a9a4cbe058aa", + "metadata": {}, + "source": [ + "## Construct the `Protocol`" + ] + }, + { + "cell_type": "markdown", + "id": "c9b77e53-67cc-4fc1-9386-e73cd005eb9b", + "metadata": {}, + "source": [ + "However you produce the `ProtocolSettings` object, the final `Protocol` can be constructed from the settings object:" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "32b9b58a-d7ea-4071-9046-53e6990a1faa", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "protocol = RelativeHybridTopologyProtocol(settings)" + ] + }, + { + "cell_type": "markdown", + "id": "cb02efa6-0949-4745-8bf7-b16580299ac3", + "metadata": {}, + "source": [ + "Unlike `ProtocolSettings`, a `Protocol` instance is immutable. The only way to safely change the settings of a `Protocol` is to recreate it from the modified `ProtocolSettings` object." + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.5" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": {}, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/cookbook/create_alchemical_network.ipynb b/cookbook/create_alchemical_network.ipynb new file mode 100644 index 0000000..2186f7b --- /dev/null +++ b/cookbook/create_alchemical_network.ipynb @@ -0,0 +1,365 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "b89fdb9a-24fe-4aeb-9390-a359dae6cc9b", + "metadata": {}, + "source": [ + "# Create an Alchemical Network" + ] + }, + { + "cell_type": "markdown", + "id": "2b11a786-0fab-4990-a2aa-242067f89287", + "metadata": {}, + "source": [ + "The final setup step is to compile all the different bits of information into a description of a single simulation campaign. This description takes the form of an [Alchemical Network]. Similarly to `LigandNetwork`, the `AlchemicalNetwork` class is a graph of all the transformations in the campaign; however, in an `AlchemicalNetwork`, these transformations include all the information needed to perform the transformation. By contrast, a `LigandNetwork` includes only the ligands themselves.\n", + "\n", + "[Alchemical Network]: https://docs.openfree.energy/en/stable/reference/api/generated/openfe.AlchemicalNetwork.html" + ] + }, + { + "cell_type": "markdown", + "id": "471531a1-a351-413b-b147-794f9af4e0f8", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "## Setup" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "ba6d0d2f-03df-463f-8976-c15a2bdf65e5", + "metadata": {}, + "outputs": [], + "source": [ + "import openfe, rdkit.Chem\n", + "from openff.units import unit\n", + "from openfe.protocols.openmm_rfe import RelativeHybridTopologyProtocol" + ] + }, + { + "cell_type": "markdown", + "id": "6bfee4c7-0aaf-49a6-b35a-bdbe99444bab", + "metadata": {}, + "source": [ + "This cookbook assumes you've already loaded a `LigandNetwork`. For more information, see [Generate a Ligand Network Automatically]:\n", + "\n", + "[Generate a Ligand Network Automatically]: https://docs.openfree.energy/en/stable/cookbook/generate_ligand_network.html" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "4512c4d6-720f-4008-af53-a0b56b2ee1e9", + "metadata": {}, + "outputs": [], + "source": [ + "ligand_network = openfe.ligand_network_planning.generate_minimal_spanning_network(\n", + " ligands=[\n", + " openfe.SmallMoleculeComponent(mol) \n", + " for mol in rdkit.Chem.SDMolSupplier(\n", + " \"assets/somebenzenes.sdf\", \n", + " removeHs=False,\n", + " )\n", + " ],\n", + " mappers=[openfe.setup.LomapAtomMapper()],\n", + " scorer=openfe.lomap_scorers.default_lomap_score,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "405fe819-b4a6-408b-8623-041492c84dfb", + "metadata": {}, + "source": [ + "This cookbook assumes you've already loaded a `Protocol`. For more information, see [Choose and Configure a Protocol]:\n", + "\n", + "[Choose and Configure a Protocol]: https://docs.openfree.energy/en/stable/cookbook/choose_protocol.html" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "940e2e19-4e7d-4853-ab5e-54626b3384d8", + "metadata": {}, + "outputs": [], + "source": [ + "protocol = RelativeHybridTopologyProtocol(RelativeHybridTopologyProtocol.default_settings())" + ] + }, + { + "cell_type": "markdown", + "id": "0908d2b2-421d-4b51-8b35-d2cca5e25a95", + "metadata": {}, + "source": [ + "This cookbook assumes you've already loaded a solvent and all the other chemical components of the system, including any proteins or cofactors. For more information, see [Loading your data into Components]:\n", + "\n", + "[Loading your data into Components]: https://docs.openfree.energy/en/stable/cookbook/loading_molecules.html" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "d3054cfc-5040-4882-b3a3-92aba7ab5d1d", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "solvent = openfe.SolventComponent(\n", + " ion_concentration=0.15 * unit.molar\n", + ")\n", + "protein = openfe.ProteinComponent.from_pdb_file(\n", + " \"assets/t4_lysozyme.pdb\"\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "9249e15a-f4cb-425d-8fde-f28c79de670e", + "metadata": {}, + "source": [ + "## Create the Alchemical Network" + ] + }, + { + "cell_type": "markdown", + "id": "8b2f6271-3c89-4cd6-8283-e617d535b910", + "metadata": {}, + "source": [ + "### Automatically" + ] + }, + { + "cell_type": "markdown", + "id": "cc13516d-92b6-44ac-a3eb-20e7f9e00631", + "metadata": {}, + "source": [ + "The `LigandNetwork.to_rbfe_alchemical_network()` method makes constructing alchemical networks for relative binding free energy calculations very simple: " + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "733dee64-d23a-4eb0-87cf-c03065b8d2a6", + "metadata": {}, + "outputs": [], + "source": [ + "alchemical_network_auto = ligand_network.to_rbfe_alchemical_network(\n", + " solvent=solvent,\n", + " protein=protein,\n", + " protocol=protocol,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "35774b4f-83e7-4235-960b-aa591e20e016", + "metadata": {}, + "source": [ + "### Manually" + ] + }, + { + "cell_type": "markdown", + "id": "0da5558b-3894-4c11-aafd-e4478972e161", + "metadata": {}, + "source": [ + "If your needs are not catered to by the above method, you can instead loop over the `LigandNetwork` edges and manually create the `Transformation` objects for each of them. This gives you full control over the entire network. For more information, see [Under the Hood]:\n", + "\n", + "[Under the Hood]: https://docs.openfree.energy/en/stable/cookbook/under_the_hood.html" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "c49f36b1-c3c1-425e-b1de-24da25ed01c3", + "metadata": {}, + "outputs": [], + "source": [ + "# In an RBFE, each edge includes two \"legs\": \n", + "# one for the ligand complexed to the protein, \n", + "# and the other for the ligand free in solution\n", + "legs = {\n", + " \"solvent\": {\n", + " # Specify the components common to all systems in this leg\n", + " 'solvent': solvent,\n", + " },\n", + " \"complex\": {\n", + " # Specify the components common to all systems in this leg\n", + " 'solvent': solvent,\n", + " 'protein': protein,\n", + " }\n", + "}\n", + "transformations = []\n", + "\n", + "for mapping in ligand_network.edges:\n", + " for leg, common_components in legs.items():\n", + " system_a = openfe.ChemicalSystem(\n", + " {\n", + " 'ligand': mapping.componentA,\n", + " **common_components,\n", + " },\n", + " name=f\"{mapping.componentA.name}_{leg}\"\n", + " )\n", + " \n", + " system_b = openfe.ChemicalSystem(\n", + " {\n", + " 'ligand': mapping.componentB,\n", + " **common_components,\n", + " },\n", + " name=f\"{mapping.componentB.name}_{leg}\"\n", + " )\n", + " \n", + " transformation = openfe.Transformation(\n", + " stateA=system_a,\n", + " stateB=system_b,\n", + " mapping={'ligand': mapping},\n", + " protocol=protocol,\n", + " # Using the same name as to_rbfe_alchemical_network()\n", + " name=f\"easy_rbfe_{system_a.name}_{system_b.name}\"\n", + " )\n", + " \n", + " transformations.append(transformation)" + ] + }, + { + "cell_type": "markdown", + "id": "9772b2b4-7194-456e-9288-fbe82937f187", + "metadata": {}, + "source": [ + "Finally, combine the transformations into an Alchemical Network:" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "fc6cac68-bdcd-4d51-b4e1-f9bb7169c6f6", + "metadata": {}, + "outputs": [], + "source": [ + "alchemical_network = openfe.AlchemicalNetwork(transformations)" + ] + }, + { + "cell_type": "markdown", + "id": "b623d82e-1069-4c69-81af-ccc795ba5690", + "metadata": {}, + "source": [ + "We can confirm that this produces identical results to the previous strategy:" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "id": "c9baa54c-513a-486a-a06a-fd8fd5d19fa5", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "assert alchemical_network == ligand_network.to_rbfe_alchemical_network(\n", + " solvent=solvent,\n", + " protein=protein,\n", + " protocol=protocol,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "b17669f6-a205-420d-96c3-1a9c92d0e13b", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "## Write the Alchemical Network to Disk" + ] + }, + { + "cell_type": "markdown", + "id": "682b45eb-4c79-4a68-b0a8-534544c0f0a7", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "While the `AlchemicalNetwork` class itself has no on-disk representation, the `Transformation` instances that compose it do. Write an alchemical network to disk by iterating over its edges. For more information, see [Dumping a Transformation to JSON]:\n", + "\n", + "[Dumping a Transformation to JSON]: https://docs.openfree.energy/en/stable/cookbook/dumping_transformation.html" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "2da4dafb-20d6-4ce7-ab83-4690528097d6", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "\n", + "transformations_dir = Path(\"transformations\")\n", + "transformations_dir.mkdir(exist_ok=True)\n", + "\n", + "for n, transformation in enumerate(alchemical_network.edges):\n", + " transformation_name = transformation.name or transformation.key\n", + " transformation.dump(transformations_dir / f\"{n}_{transformation_name}.json\")" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.5" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": {}, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/cookbook/generate_ligand_network.ipynb b/cookbook/generate_ligand_network.ipynb new file mode 100644 index 0000000..f0e4124 --- /dev/null +++ b/cookbook/generate_ligand_network.ipynb @@ -0,0 +1,259 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "035c0099-6892-4ed2-b0d6-80b1c247c1e7", + "metadata": {}, + "source": [ + "# Planning a Ligand Network" + ] + }, + { + "cell_type": "markdown", + "id": "5da95fa6-c9a7-48a2-9d8e-e35b3b6818f6", + "metadata": {}, + "source": [ + "A [Ligand Network] is a graph of transformations between small molecules, typically such that every small molecule can reach every other small molecule via a series of transformations. This eventually forms the graph of the free energy campaign. A `LigandNetwork` can be generated from a collection of `SmallMoleculeComponent` instances by optimising over possible networks according to some criteria; in OpenFE, this involves combining a network generating strategy with a scoring function for individual mappings.\n", + "\n", + "[Ligand Network]: https://docs.openfree.energy/en/stable/reference/api/generated/openfe.setup.LigandNetwork.html" + ] + }, + { + "cell_type": "markdown", + "id": "27106bff-dbcf-49ee-b119-2c0f15305618", + "metadata": {}, + "source": [ + "## Setup" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "f8f4ce1e-98e9-4c9b-98d3-aea1d21e0c12", + "metadata": {}, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "\n", + "from rdkit import Chem\n", + "from openmm import unit\n", + "\n", + "import openfe" + ] + }, + { + "cell_type": "markdown", + "id": "7f1a272a-ffe7-4397-a8a6-c590d3a210bc", + "metadata": {}, + "source": [ + "This cookbook assumes you've already loaded a collection of `SmallMoleculeComponent` objects into an iterable called `ligands`. For more information, see [Loading Small Molecules]:\n", + "\n", + "[Loading Small Molecules]: https://docs.openfree.energy/en/stable/cookbook/loading_molecules.html#loading-small-molecules" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "80072b52-ded4-4b38-a5c2-72b87d483f53", + "metadata": {}, + "outputs": [], + "source": [ + "ligands = [\n", + " openfe.SmallMoleculeComponent(mol) \n", + " for mol in Chem.SDMolSupplier(\n", + " \"assets/somebenzenes.sdf\", \n", + " removeHs=False,\n", + " )\n", + "]" + ] + }, + { + "cell_type": "markdown", + "id": "7096ed4e-1f5a-4df1-8566-e73fe8b81c00", + "metadata": {}, + "source": [ + "## Choose an atom mapper" + ] + }, + { + "cell_type": "markdown", + "id": "020cf05c-7bcc-4b10-9ba5-f4ded80d2d66", + "metadata": {}, + "source": [ + "An atom mapper produces mappings between two given ligands. Atom mapper classes inherit from [LigandAtomMapper]. Each atom mapper suggests one or more mappings, which can be scored seperately. As a result, multiple atom mappers can be used to generate additional mappings for network planning.\n", + "\n", + "[LigandAtomMapper]: https://docs.openfree.energy/en/stable/reference/api/generated/openfe.setup.atom_mapping.LigandAtomMapper.html" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "5019c471-a173-4097-b6c8-b42bfb701e03", + "metadata": {}, + "outputs": [], + "source": [ + "mappers = [\n", + " openfe.setup.LomapAtomMapper(\n", + " time=20, # Time out if MCS algorithm takes 20 seconds\n", + " threed=True, # Use atom positions to prune symmetric mappings\n", + " max3d=1.0, # Forbid mapping between atoms more than 1.0 Å apart\n", + " element_change=True, # Allow mappings that change an atoms element\n", + " seed='', # Empty SMARTS string causes MCS search to start from scratch\n", + " shift=False, # Keep pre-aligned atom positions for 3D position checks\n", + " ),\n", + " # openfe.setup.PersesAtomMapper(\n", + " # allow_ring_breaking=True, # Propose mappings that break cyclic systems\n", + " # preserve_chirality=True, # Forbid mappings that change stereochemistry\n", + " # use_positions=True, # Use atom positions rather than MCS to choose mappings\n", + " # coordinate_tolerance=0.25 * unit.angstrom, # Forbid mappings between distant atoms\n", + " # ),\n", + "]" + ] + }, + { + "cell_type": "markdown", + "id": "409a3866-a5ac-4295-b91f-3101dd646dc9", + "metadata": {}, + "source": [ + "## Choose a scoring function" + ] + }, + { + "cell_type": "markdown", + "id": "5998c002-4d39-42c0-b37f-bd0357f27fe6", + "metadata": {}, + "source": [ + "Many ligand network planners require some way to score each possible network so that the optimal network can be identified. OpenFE scores networks by the quality of the mappings between ligands - transformations that are expected to converge quickly without introducing artifacts are scored highly, and more drastic or risky alchemy is penalised. A scoring function is a function that takes an atom mapping and returns a float between 0.0 and 1.0, with higher numbers representing better maps." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "3bbf3f5b-9e29-467f-aff8-07e8dad7fd4c", + "metadata": {}, + "outputs": [], + "source": [ + "# The product of other LOMAP scorers\n", + "scorer = openfe.lomap_scorers.default_lomap_score \n", + "\n", + "# # The default PERSES scoring function\n", + "# scorer = openfe.perses_scorers.default_perses_score \n", + "\n", + "# # Or define your own scoring function\n", + "# scorer = lambda m: (\n", + "# openfe.lomap_scorers.default_lomap_score(m) \n", + "# * openfe.perses_scorers.default_perses_scorer(m)\n", + "# )" + ] + }, + { + "cell_type": "markdown", + "id": "c8c40d49-9657-4691-b6b3-d3c133e215d2", + "metadata": {}, + "source": [ + "## Plan the network" + ] + }, + { + "cell_type": "markdown", + "id": "10232f7b-7aac-4773-8c39-15f672a654b5", + "metadata": {}, + "source": [ + "Finally, pass the ligands, mapper and scorer to a planner to generate the network. A planner takes these three arguments (and perhaps some more) and returns a `LigandNetwork`. Each planner implements a particular strategy for structuring a network. Different strategies may balance the precision-performance trade-off differently, provide edge redundancy for troubleshooting, or be more or less appropriate for a given set of ligands:" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "9492e2e7-33df-449e-9bd1-847ff52d2029", + "metadata": {}, + "outputs": [], + "source": [ + "# Choose the network that minimises the sum of scores\n", + "ligand_network = openfe.ligand_network_planning.generate_minimal_spanning_network(\n", + " ligands=ligands,\n", + " mappers=mappers,\n", + " scorer=scorer,\n", + ")\n", + "\n", + "# # Connect each ligand to a central ligand\n", + "# ligand_network = openfe.ligand_network_planning.generate_radial_network(\n", + "# ligands=ligands[1:],\n", + "# central_ligand=ligands[0],\n", + "# mappers=mappers,\n", + "# scorer=scorer,\n", + "# )" + ] + }, + { + "cell_type": "markdown", + "id": "6c2f585e-d609-440a-9498-2affc2badc5c", + "metadata": {}, + "source": [ + "## Visualize" + ] + }, + { + "cell_type": "markdown", + "id": "59727251-0644-4768-9d68-50edc37f501d", + "metadata": {}, + "source": [ + "For more ways to visualize a `LigandNetwork`, see [Visualizing Ligand Networks].\n", + "\n", + "[Visualizing Ligand Networks]: https://docs.openfree.energy/en/stable/cookbook/ligandnetwork_vis.html" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "92e0b934-8494-41f4-a0ad-0d0b01b3a8f9", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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", + "text/plain": [ + "
" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from openfe.utils.atommapping_network_plotting import plot_atommapping_network\n", + "\n", + "plot_atommapping_network(ligand_network)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.5" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": {}, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/cookbook/hand_write_ligand_network.ipynb b/cookbook/hand_write_ligand_network.ipynb new file mode 100644 index 0000000..44eaaa5 --- /dev/null +++ b/cookbook/hand_write_ligand_network.ipynb @@ -0,0 +1,281 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "bf739d70-3249-42b3-a352-8a41f8f8c667", + "metadata": {}, + "source": [ + "# Ligand Networks by Hand" + ] + }, + { + "cell_type": "markdown", + "id": "f9ad85a0-a3b2-4e95-9784-0a88ba790683", + "metadata": {}, + "source": [ + "OpenFE provides utilities for ingesting networks from ordinary Python datastructures like `list[tuple[str, str]]` and `list[tuple[int, int]]`. Each string or integer respectively names or indexes a ligand, and tuples represent edges in the network. This allows specific networks to be written by hand, supports use cases where the desired edges are known, and may be helpful for loading networks from other tools." + ] + }, + { + "cell_type": "markdown", + "id": "de32be93-e8d7-40dd-a043-4920a6e9c3ef", + "metadata": {}, + "source": [ + "## Setup" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "91423c48-1649-4fae-9f0c-bd6224d83009", + "metadata": {}, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "\n", + "from rdkit import Chem\n", + "\n", + "import openfe\n", + "from openfe.setup import ligand_network_planning" + ] + }, + { + "cell_type": "markdown", + "id": "39e64f74-337e-4a88-b253-ab051820d5e3", + "metadata": {}, + "source": [ + "This cookbook assumes you've already loaded a collection of `SmallMoleculeComponent` objects into an iterable called `ligands`. For more information, see [Loading Small Molecules]:\n", + "\n", + "[Loading Small Molecules]: https://docs.openfree.energy/en/stable/cookbook/loading_molecules.html#loading-small-molecules" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "2ef27845-2a17-45fc-ac54-20e75055a7a2", + "metadata": {}, + "outputs": [], + "source": [ + "ligands = [\n", + " openfe.SmallMoleculeComponent(mol) \n", + " for mol in Chem.SDMolSupplier(\n", + " \"assets/somebenzenes.sdf\", \n", + " removeHs=False,\n", + " )\n", + "]" + ] + }, + { + "cell_type": "markdown", + "id": "12cac638-06bd-456e-b82f-a88e016211fa", + "metadata": {}, + "source": [ + "## Select an atom mapper" + ] + }, + { + "cell_type": "markdown", + "id": "31872d6f-028f-4974-9724-2f4654a7b914", + "metadata": {}, + "source": [ + "As we will only specify the topology of the network, OpenFE must generate atom mappings for us. For this, it needs an atom mapper; for more information, see [Choose an Atom Mapper]:\n", + "\n", + "[Choose an Atom Mapper]: https://docs.openfree.energy/en/stable/cookbook/generate_ligand_network.html#Choose-an-atom-mapper" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "d2de6fcb-9a9b-44c4-8ad3-f98ec3de5638", + "metadata": {}, + "outputs": [], + "source": [ + "mapper = openfe.setup.LomapAtomMapper(\n", + " threed=True, # Use atom positions to prune symmetric mappings\n", + " max3d=1.0, # Forbid mapping between atoms more than 1.0 Ã… apart\n", + " element_change=False, # Forbid mappings that change an atoms element\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "d5ede560-0108-479d-9bc0-20d53fbd81af", + "metadata": {}, + "source": [ + "## Define the network" + ] + }, + { + "cell_type": "markdown", + "id": "36879503-f8ef-4743-9acd-b07910492613", + "metadata": {}, + "source": [ + "We can inspect the ligands to identify what we're working with:" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "id": "b9372340-327f-4451-9399-21fd01afc967", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "(0, SmallMoleculeComponent(name=benzene))\n", + "(1, SmallMoleculeComponent(name=toluene))\n", + "(2, SmallMoleculeComponent(name=phenol))\n", + "(3, SmallMoleculeComponent(name=benzonitrile))\n", + "(4, SmallMoleculeComponent(name=anisole))\n", + "(5, SmallMoleculeComponent(name=benzaldehyde))\n", + "(6, SmallMoleculeComponent(name=styrene))\n" + ] + } + ], + "source": [ + "print(*enumerate(ligands), sep=\"\\n\")" + ] + }, + { + "cell_type": "markdown", + "id": "300c7ebf-63e5-46f3-a53c-398dd75c0adb", + "metadata": {}, + "source": [ + "Then, define the network topology by specifying transformations between ligands, either by name or index:" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "id": "aedd67c5-db74-48c1-afe4-bacfec0b2ca3", + "metadata": {}, + "outputs": [], + "source": [ + "topology_by_names = [\n", + " (\"styrene\", \"toluene\"),\n", + " (\"benzonitrile\", \"toluene\"),\n", + " (\"toluene\", \"benzene\"),\n", + " (\"benzene\", \"phenol\"),\n", + " (\"phenol\", \"anisole\"),\n", + " (\"phenol\", \"benzaldehyde\"),\n", + "]\n", + "\n", + "# topology_by_indices = [\n", + "# (6, 1),\n", + "# (3, 1),\n", + "# (1, 0),\n", + "# (0, 2),\n", + "# (2, 4),\n", + "# (2, 5),\n", + "# ]" + ] + }, + { + "cell_type": "markdown", + "id": "3691c205-ce7d-4bc8-8b92-41f535b87249", + "metadata": {}, + "source": [ + "## Create the network" + ] + }, + { + "cell_type": "markdown", + "id": "9049e97f-0fdb-4196-808a-8c2fdd8e3576", + "metadata": {}, + "source": [ + "Now create the `LigandNetwork` object from the specified edges:" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "id": "9c3e1d23-3333-4b2c-b687-561f63b3267e", + "metadata": {}, + "outputs": [], + "source": [ + "ligand_network = ligand_network_planning.generate_network_from_names(\n", + " ligands=ligands,\n", + " mapper=mapper,\n", + " names=topology_by_names,\n", + ")\n", + "\n", + "# ligand_network = ligand_network_planning.generate_network_from_indices(\n", + "# ligands=ligands,\n", + "# mapper=mapper,\n", + "# indices=topology_by_indices,\n", + "# )" + ] + }, + { + "cell_type": "markdown", + "id": "a972611d-9784-4716-a2f3-fbe85cee9e94", + "metadata": {}, + "source": [ + "## Visualise the network" + ] + }, + { + "cell_type": "markdown", + "id": "43b339d9-e18a-4dab-9a44-395adbb25624", + "metadata": {}, + "source": [ + "For more ways to visualize a `LigandNetwork`, see [Visualizing Ligand Networks].\n", + "\n", + "[Visualizing Ligand Networks]: https://docs.openfree.energy/en/stable/cookbook/ligandnetwork_vis.html" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "id": "c7d84328-f3b6-4330-a078-03ddccf60718", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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", + "text/plain": [ + "
" + ] + }, + "execution_count": 11, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from openfe.utils.atommapping_network_plotting import plot_atommapping_network\n", + "\n", + "plot_atommapping_network(ligand_network)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.5" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": {}, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/cookbook/ligandnetwork_vis.ipynb b/cookbook/ligandnetwork_vis.ipynb new file mode 100644 index 0000000..f3e098f --- /dev/null +++ b/cookbook/ligandnetwork_vis.ipynb @@ -0,0 +1,682 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "a2f0ee60-1060-4ca9-b0ff-529348dbc0e6", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "# Visualizing Ligand Networks" + ] + }, + { + "cell_type": "markdown", + "id": "1a979dae-5b75-4246-adfc-76a29b51822d", + "metadata": {}, + "source": [ + "When constructing a ligand network, it is very helpful to visualize it, both to quickly check that it makes sense and to allow rapid iteration of settings." + ] + }, + { + "cell_type": "markdown", + "id": "d4fe6c50-3971-4b9d-bc2f-71b5deb58fd4", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "## Setup" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "aa30a8bc-bdf0-4382-98bd-2f33e703eb2d", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "\n", + "import rdkit.Chem\n", + "\n", + "import openfe" + ] + }, + { + "cell_type": "markdown", + "id": "0d405db9-1ab5-43e1-aa51-89b5bdb283d7", + "metadata": {}, + "source": [ + "This cookbook assumes you've already loaded a `LigandNetwork`. For more information, see [Generate a Ligand Network Automatically]:\n", + "\n", + "[Generate a Ligand Network Automatically]: https://docs.openfree.energy/en/stable/cookbook/generate_ligand_network.html" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "594364f7-00ab-4497-bf5e-74cb497802e7", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "ligand_network = openfe.ligand_network_planning.generate_minimal_spanning_network(\n", + " ligands=[\n", + " openfe.SmallMoleculeComponent(mol) \n", + " for mol in rdkit.Chem.SDMolSupplier(\n", + " \"assets/somebenzenes.sdf\", \n", + " removeHs=False,\n", + " )\n", + " ],\n", + " mappers=[openfe.setup.LomapAtomMapper()],\n", + " scorer=openfe.lomap_scorers.default_lomap_score,\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "61b5687d-52f2-49aa-a71c-dd038bfa0ae1", + "metadata": {}, + "source": [ + "## Visualize Network Topology" + ] + }, + { + "cell_type": "markdown", + "id": "d106bd37-b21b-4c13-8937-21a2286d2fe1", + "metadata": {}, + "source": [ + "The topology of the network describes how the ligands are transformed into each other. The network itself forms a graph that can be visualized with the `plot_atommapping_network` function:" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "96de1e7a-baad-4c28-9668-72670d1d6882", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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", + "text/plain": [ + "
" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from openfe.utils.atommapping_network_plotting import plot_atommapping_network\n", + "\n", + "plot_atommapping_network(ligand_network)" + ] + }, + { + "cell_type": "markdown", + "id": "62f9222a-ea8a-4243-9399-bb0009425b9e", + "metadata": {}, + "source": [ + "## Visualizing Edges" + ] + }, + { + "cell_type": "markdown", + "id": "672a53a4-da9c-44ba-beb6-af7ef53fe97a", + "metadata": {}, + "source": [ + "The edges of the network each represent a single transformation. They include not only the identities of the two molecules being mutated between, but also the complete mapping between atoms in those molecules. " + ] + }, + { + "cell_type": "markdown", + "id": "fcf76c63-6c66-442b-99d2-71de869e077f", + "metadata": {}, + "source": [ + "Displaying an edge in the notebook will provide a 2D description of the atom mapping:" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "1d9d7296-3510-44fa-98ad-d7d7e4ce36ea", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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", + "text/plain": [ + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + } + ], + "source": [ + "benzene_to_toluene = [\n", + " edge for edge in ligand_network.edges \n", + " if {edge.componentA.name, edge.componentB.name} == {\"benzene\", \"toluene\"}\n", + "][0]\n", + "\n", + "benzene_to_toluene" + ] + }, + { + "cell_type": "markdown", + "id": "a7f293b4-2314-442c-a2c8-f2960b3bc3bb", + "metadata": {}, + "source": [ + "Atoms created or destroyed over the course of the transformation are highlighted in red, while atoms that are transformed are highlighted in blue." + ] + }, + { + "cell_type": "markdown", + "id": "0a351597-f88c-4879-90c9-bed39c6c049e", + "metadata": {}, + "source": [ + "An edge can also be visualized in 3D with the `view_mapping_3d` function: " + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "ac76190d-25fb-4c74-8213-4e0adb41b8f6", + "metadata": {}, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from openfe.utils.visualization_3D import view_mapping_3d\n", + "\n", + "view_mapping_3d(benzene_to_toluene)" + ] + }, + { + "cell_type": "markdown", + "id": "45153033-5add-4821-9b5c-06a9d4ecd6c6", + "metadata": {}, + "source": [ + "In the middle, both molecules are overlaid to demonstrate their 3D alignment. Each molecule is also depicted on its own on either side, with colored spheres indicating atoms that are mutated into each other. For instance, one of the benzene's hydrogen atoms is highlighted in the same color as the toluene's methyl carbon, indicating that this hydrogen mutates into the methyl carbon. Atoms without spheres vanish over the transformation, rather than being mutated into another atom." + ] + }, + { + "cell_type": "markdown", + "id": "0f12e51e-f9a9-44e1-a90f-80dea5989ab6", + "metadata": {}, + "source": [ + "## Visualizing Ligand Overlap" + ] + }, + { + "cell_type": "markdown", + "id": "673b85c6-b1d8-46a7-8efc-237f22003010", + "metadata": {}, + "source": [ + "Sometimes it is helpful to visualize all the ligands together, for instance to inspect their alignment. This can be done with the `view_components_3d` function." + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "7beba61c-4500-411d-a947-6beec171accf", + "metadata": {}, + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": [ + "
\n", + "

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n", + " jupyter labextension install jupyterlab_3dmol

\n", + "
\n", + "" + ] + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 6, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from openfe.utils.visualization_3D import view_components_3d\n", + "\n", + "view_components_3d(ligand_network.nodes)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.5" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": { + "03f15d4d50144b568fe152f3adc6ce91": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "FloatProgressModel", + "state": { + "bar_style": "success", + "layout": "IPY_MODEL_ad0801af5abf426fa62df9f468027059", + "max": 21, + "style": "IPY_MODEL_7cdbc422923b4949826ca526db3e66ca", + "value": 21 + } + }, + "18c708340e8244e0b54a42d0220a2de8": { + "model_module": "@jupyter-widgets/output", + "model_module_version": "1.0.0", + "model_name": "OutputModel", + "state": { + "layout": "IPY_MODEL_ac1ce9b1698c4d70a53be05fc968b129", + "outputs": [ + { + "data": { + "application/3dmoljs_load.v0": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n", + "text/html": "
\n

You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol

\n
\n" + }, + "metadata": {}, + "output_type": "display_data" + }, + { + "data": { + "text/plain": "" + }, + "metadata": {}, + "output_type": "display_data" + } + ] + } + }, + "1b39600cd5ea44779c6c12a990b00700": { + "model_module": "@jupyter-widgets/base", + "model_module_version": "2.0.0", + "model_name": "LayoutModel", + "state": {} + }, + "33bac88400ff46a38a7f88a9e78b0986": { + "model_module": "@jupyter-widgets/base", + "model_module_version": "2.0.0", + "model_name": "LayoutModel", + "state": {} + }, + "3bd2dcb507f54462acf546d1d07f33ef": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "CheckboxStyleModel", + "state": { + "description_width": "" + } + }, + "3dc198d047ff49b2b94c0ca00e0764b0": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "HTMLModel", + "state": { + "layout": "IPY_MODEL_1b39600cd5ea44779c6c12a990b00700", + "style": "IPY_MODEL_d3f3f6f236074ca2864ddc82a63508d6", + "value": " 21/21 [00:00<00:00, 87.19it/s]" + } + }, + "41148a48fcaa4fe9981b346fe24ff07d": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "CheckboxStyleModel", + "state": { + "description_width": "" + } + }, + "63c7174727a74285aa4062710c12cac5": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "DropdownModel", + "state": { + "_options_labels": [ + "benzene -> benzonitrile", + "phenol -> anisole", + "benzene -> toluene", + "benzaldehyde -> styrene", + "benzene -> benzaldehyde", + "toluene -> phenol" + ], + "description": "mapping", + "index": 0, + "layout": "IPY_MODEL_88a44ec79144449680486f5dcd894a13", + "style": "IPY_MODEL_fbe6aa513ecd45b6989fd84ffdd8ec4a" + } + }, + "6828523d6ae84a1a9ad0e3847309396f": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "CheckboxModel", + "state": { + "description": "spheres", + "disabled": false, + "layout": "IPY_MODEL_f0d3a159d0f243fbaf0d7e640049434d", + "style": "IPY_MODEL_41148a48fcaa4fe9981b346fe24ff07d", + "value": true + } + }, + "6b7180b6ee9d421384c09afd927a4580": { + "model_module": "@jupyter-widgets/base", + "model_module_version": "2.0.0", + "model_name": "LayoutModel", + "state": {} + }, + "71a66b01cd45403d9ff73722f2cf9732": { + "model_module": "@jupyter-widgets/base", + "model_module_version": "2.0.0", + "model_name": "LayoutModel", + "state": {} + }, + "75ff673da66b49e999155c6242f8b459": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "HBoxModel", + "state": { + "children": [ + "IPY_MODEL_79d6b54ce8cf4531976311837c0bb236", + "IPY_MODEL_03f15d4d50144b568fe152f3adc6ce91", + "IPY_MODEL_3dc198d047ff49b2b94c0ca00e0764b0" + ], + "layout": "IPY_MODEL_71a66b01cd45403d9ff73722f2cf9732" + } + }, + "79d6b54ce8cf4531976311837c0bb236": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "HTMLModel", + "state": { + "layout": "IPY_MODEL_6b7180b6ee9d421384c09afd927a4580", + "style": "IPY_MODEL_d306a093913b4fdeab1342510371a25c", + "value": "100%" + } + }, + "7cdbc422923b4949826ca526db3e66ca": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "ProgressStyleModel", + "state": { + "description_width": "" + } + }, + "88a44ec79144449680486f5dcd894a13": { + "model_module": "@jupyter-widgets/base", + "model_module_version": "2.0.0", + "model_name": "LayoutModel", + "state": {} + }, + "ac1ce9b1698c4d70a53be05fc968b129": { + "model_module": "@jupyter-widgets/base", + "model_module_version": "2.0.0", + "model_name": "LayoutModel", + "state": {} + }, + "ad0801af5abf426fa62df9f468027059": { + "model_module": "@jupyter-widgets/base", + "model_module_version": "2.0.0", + "model_name": "LayoutModel", + "state": {} + }, + "d306a093913b4fdeab1342510371a25c": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "HTMLStyleModel", + "state": { + "description_width": "", + "font_size": null, + "text_color": null + } + }, + "d3f3f6f236074ca2864ddc82a63508d6": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "HTMLStyleModel", + "state": { + "description_width": "", + "font_size": null, + "text_color": null + } + }, + "da2d8b94c11d4f1b829d860752f93a24": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "VBoxModel", + "state": { + "_dom_classes": [ + "widget-interact" + ], + "children": [ + "IPY_MODEL_63c7174727a74285aa4062710c12cac5", + "IPY_MODEL_6828523d6ae84a1a9ad0e3847309396f", + "IPY_MODEL_f0213e6cf1604bcbbddac1dada35dcd1", + "IPY_MODEL_18c708340e8244e0b54a42d0220a2de8" + ], + "layout": "IPY_MODEL_e6e16f60d53e4e7ea2b21795c65d4162" + } + }, + "e6e16f60d53e4e7ea2b21795c65d4162": { + "model_module": "@jupyter-widgets/base", + "model_module_version": "2.0.0", + "model_name": "LayoutModel", + "state": {} + }, + "f0213e6cf1604bcbbddac1dada35dcd1": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "CheckboxModel", + "state": { + "description": "show_atomIDs", + "disabled": false, + "layout": "IPY_MODEL_33bac88400ff46a38a7f88a9e78b0986", + "style": "IPY_MODEL_3bd2dcb507f54462acf546d1d07f33ef", + "value": true + } + }, + "f0d3a159d0f243fbaf0d7e640049434d": { + "model_module": "@jupyter-widgets/base", + "model_module_version": "2.0.0", + "model_name": "LayoutModel", + "state": {} + }, + "fbe6aa513ecd45b6989fd84ffdd8ec4a": { + "model_module": "@jupyter-widgets/controls", + "model_module_version": "2.0.0", + "model_name": "DescriptionStyleModel", + "state": { + "description_width": "" + } + } + }, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/cookbook/loading_molecules.ipynb b/cookbook/loading_molecules.ipynb new file mode 100644 index 0000000..045117c --- /dev/null +++ b/cookbook/loading_molecules.ipynb @@ -0,0 +1,506 @@ +{ + "cells": [ + { + "cell_type": "raw", + "id": "4d9beae7-b6bd-4743-9614-42450df0697d", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + ".. _Loading Molecules:\n", + "\n", + "Loading Molecules and Chemical Systems\n", + "======================================" + ] + }, + { + "cell_type": "markdown", + "id": "088a1bc4-e5f3-47ac-8ebf-1a904fa82f80", + "metadata": { + "editable": true, + "nbsphinx": "hidden", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "# Loading Molecules and Chemical Systems" + ] + }, + { + "cell_type": "raw", + "id": "acb1ed05-1874-4dd3-a41d-e18623bece44", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "Loading Molecule Data into Components\n", + "-------------------------------------" + ] + }, + { + "cell_type": "markdown", + "id": "00d9ca69-1b38-4cf8-9c93-1fc4c08dae15", + "metadata": { + "editable": true, + "nbsphinx": "hidden", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "## Loading Molecule Data into Components" + ] + }, + { + "cell_type": "markdown", + "id": "8bc61b88-0c8d-4b89-b704-8ac4ade19c6c", + "metadata": { + "editable": true, + "raw_mimetype": "", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "One of the first tasks you'll likely want to do is loading your various input files. In `openfe` the entire contents of a simulation volume, for example the ligand, protein and water is referred to\n", + "as the `ChemicalSystem`.\n", + "\n", + "A free energy difference is defined as being between two such `ChemicalSystem` objects. To make expressing free energy calculations easier,this `ChemicalSystem` is broken down into various `Component` objects. It is these `Component` objects that are then transformed, added or removed when performing a free energy calculation.\n", + "\n", + "
\n", + " Once a chemical model is loaded into a Component it is read only and cannot be modified.\n", + " This means that any modification/tweaking of the inputs must be done before any Component objects are created.\n", + " This is done so that any data cannot be accidentally modified, ruining the provenance chain.\n", + "
\n", + "\n", + "As these all behave slightly differently to accomodate their contents, there are specialised versions of Component to handle the different items in your system. We will walk through how different items can be loaded, and then how these are assembled to form `ChemicalSystem` objects." + ] + }, + { + "cell_type": "raw", + "id": "d7277536-be61-4d45-b09f-1a7b355bee82", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + ".. _Loading small molecules:\n", + "\n", + "Loading small molecules\n", + "~~~~~~~~~~~~~~~~~~~~~~~" + ] + }, + { + "cell_type": "markdown", + "id": "d2658885-8ad9-4142-b163-17c8aa576b00", + "metadata": { + "editable": true, + "nbsphinx": "hidden", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "### Loading small molecules" + ] + }, + { + "cell_type": "markdown", + "id": "15115699-8bdb-4261-9afd-18ebd55bd06a", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "Small molecules, such as ligands, are handled using the `SmallMoleculeComponent` class. These are lightweight wrappers around RDKit Molecules and can be created directly from an RDKit molecule:" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "1436cd71-2a65-4cef-9f9f-73013c791a17", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "from rdkit import Chem\n", + "import openfe\n", + "\n", + "m = Chem.MolFromMol2File('assets/benzene.mol2', removeHs=False)\n", + "\n", + "smc = openfe.SmallMoleculeComponent(m, name='benzene')" + ] + }, + { + "cell_type": "markdown", + "id": "8c78efe2-5a0d-4aac-afd1-3e6c5b7a1efc", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "
\n", + " Remember to include the removeHs=False keyword argument so that RDKit does not strip your hydrogens!\n", + "
" + ] + }, + { + "cell_type": "markdown", + "id": "b092b780-a2cb-4ece-9d77-c09f2e035b8f", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "As these types of structures are typically stored inside sdf files, there is a `from_sdf_file` convenience class method:" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "7f7e56c9-2bee-46a1-9ccf-7003b4886249", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "import openfe\n", + "\n", + "smc = openfe.SmallMoleculeComponent.from_sdf_file('assets/benzene.sdf')" + ] + }, + { + "cell_type": "markdown", + "id": "2dbd57c0-87ee-426a-b0ac-1861480a0d34", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "
\n", + " The from_sdf_file method will only read the first molecule in a multi-molecule file.\n", + "
\n", + "\n", + "To load multiple molcules, use RDKit's `Chem.SDMolSupplier` to iterate over the contents, and create a `SmallMoleculeComponent` from each." + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "85704a16-86b6-4c25-9a4d-050fd215a2ef", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "from rdkit import Chem\n", + "import openfe\n", + "\n", + "molecules = [\n", + " openfe.SmallMoleculeComponent(mol) \n", + " for mol in Chem.SDMolSupplier(\n", + " \"assets/somebenzenes.sdf\", \n", + " removeHs=False,\n", + " )\n", + "]" + ] + }, + { + "cell_type": "raw", + "id": "b1c7eea8-7aaa-4a72-8d48-dfb7c32a60eb", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + ".. _Loading proteins:\n", + "\n", + "Loading proteins\n", + "~~~~~~~~~~~~~~~~" + ] + }, + { + "cell_type": "markdown", + "id": "852c038e-d4dc-4fac-975c-d5e6baee719e", + "metadata": { + "editable": true, + "nbsphinx": "hidden", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "### Loading proteins" + ] + }, + { + "cell_type": "markdown", + "id": "13839df1-fa2c-4e0a-8322-56ce466aea37", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "Proteins are handled using a `ProteinComponent`. Like `SmallMoleculeComponent`, these are based upon RDKit Molecules; however, they are expected to have the `MonomerInfo` struct present on all atoms. This struct contains the residue and chain information and is essential to apply many popular force fields. A \"protein\" here is considered as the fully modelled entire biological assembly, including all chains, structural waters, ions, and so forth.\n", + "\n", + "To load a protein, use the `ProteinComponent.from_pdb_file` or `ProteinComponent.from_pdbx_file` class methods." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "669ea0d6-3f49-4e91-b992-95f1bd5e7174", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "import openfe\n", + "\n", + "p = openfe.ProteinComponent.from_pdb_file('assets/t4_lysozyme.pdb')" + ] + }, + { + "cell_type": "raw", + "id": "f0e245cc-8763-48da-8908-1ab28e6b84d9", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + ".. _Defining solvents:\n", + "\n", + "Defining solvents\n", + "~~~~~~~~~~~~~~~~~" + ] + }, + { + "cell_type": "markdown", + "id": "21ebdadc-1bf6-4ad2-827e-b6b7dc19572a", + "metadata": { + "editable": true, + "nbsphinx": "hidden", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "### Defining solvents" + ] + }, + { + "cell_type": "markdown", + "id": "40e3a23f-cc13-402e-8197-9552fbb387e7", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "The bulk solvent phase is defined using a `SolventComponent` object. Unlike the previously detailed Components, this does not have any explicit molecules or coordinates, but instead represents the way that the overall system will be solvated. This information is then interpreted inside the `Protocol` when solvating the system.\n", + "\n", + "By default, this solvent is water with 0.15 M NaCl salt. All parameters; the positive and negative ion as well as the ion concentration (which must be specified along with the unit) can be freely defined." + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "e6c35e81-d0c9-4680-bb35-e7ae2b3fd2da", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "import openfe\n", + "from openff.units import unit\n", + "\n", + "solv = openfe.SolventComponent(ion_concentration=0.15 * unit.molar)" + ] + }, + { + "cell_type": "raw", + "id": "02e4137f-f823-4dd7-beaa-a8382735bc64", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + ".. _Assembling into ChemicalSystems:\n", + "\n", + "Assembling into ChemicalSystems\n", + "-------------------------------" + ] + }, + { + "cell_type": "markdown", + "id": "1e388bd2-f1b3-4a90-970e-72b652f6227b", + "metadata": { + "editable": true, + "nbsphinx": "hidden", + "raw_mimetype": "", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "## Assembling into ChemicalSystems" + ] + }, + { + "cell_type": "markdown", + "id": "10655021-f3f0-4b21-9d8b-fc5a885555e4", + "metadata": { + "editable": true, + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "source": [ + "With individual components defined, we can then proceed to assemble combinations of these into a description of an entire **system** with the `ChemicalSystem` class.\n", + "The end result of this is a chemical model which describes the chemical topology (e.g. bonds, formal charges) and atom positions, but does not describe the force field parameters or atom types or any other energetic terms.\n", + "\n", + "The input to the `ChemicalSystem` constructor is a dictionary mapping string labels (e.g. 'ligand' or 'protein') to individual `Component` objects. The nature of these labels must match the labels that a given `Protocol` expects. For free energy calculations, we often want to describe two systems which feature many similar components but differ in one component, which is the subject of the free energy perturbation.\n", + "For example we could define two `ChemicalSystem` objects which we could perform a relative binding free energy calculation between as:" + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "id": "bf52b73e-5705-48e7-b69a-fb63748588d8", + "metadata": { + "editable": true, + "raw_mimetype": "text/restructuredtext", + "slideshow": { + "slide_type": "" + }, + "tags": [] + }, + "outputs": [], + "source": [ + "from openfe import ChemicalSystem, ProteinComponent, SmallMoleculeComponent, SolventComponent\n", + "\n", + "# Define the solvent environment and protein structure, these are common across both systems\n", + "sol = SolventComponent(ion_concentration=0.15 * unit.molar)\n", + "p = ProteinComponent.from_pdb_file('assets/t4_lysozyme.pdb')\n", + "\n", + "# Specify the dictionary of shared components\n", + "shared_components = {'solvent': sol, 'protein': p}\n", + "\n", + "# Define the two ligands we are interested in\n", + "m1 = SmallMoleculeComponent.from_sdf_file('assets/benzene.sdf')\n", + "m2 = SmallMoleculeComponent.from_sdf_file('assets/toluene.sdf')\n", + "\n", + "# create the systems\n", + "cs1 = ChemicalSystem({'ligand': m1, **shared_components})\n", + "cs2 = ChemicalSystem({'ligand': m2, **shared_components})" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.5" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": {}, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/cookbook/network_from_orion_fepp.ipynb b/cookbook/network_from_orion_fepp.ipynb new file mode 100644 index 0000000..75744df --- /dev/null +++ b/cookbook/network_from_orion_fepp.ipynb @@ -0,0 +1,217 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "4197d26d-c9e2-47ca-8d19-8372568371d8", + "metadata": {}, + "source": [ + "# Creating Ligand Networks Exported from Orion or FEP+" + ] + }, + { + "cell_type": "markdown", + "id": "fd2a0058-94c5-4476-9609-ab84f6a24b18", + "metadata": {}, + "source": [ + "OpenFE provides functions to load a ligand network from an [OpenEye Orion NES] `.dat` file or Schrödinger FEP+ `.edge` file. With this, we can create a network of transformations using their tools and then run the actual simulations with OpenFE.\n", + "\n", + "[OpenEye Orion NES]: https://docs.eyesopen.com/floe/2021-2/modules/oemdaffinity/docs/source/tutorials/NES_tutorial.html" + ] + }, + { + "cell_type": "markdown", + "id": "aae789a9-168a-4744-a076-627db9dacbf5", + "metadata": {}, + "source": [ + "## Setup" + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "id": "5abe8cb5-23ec-4e5b-b4a8-c9e6f79ce464", + "metadata": {}, + "outputs": [], + "source": [ + "%matplotlib inline\n", + "\n", + "from rdkit import Chem\n", + "\n", + "import openfe\n", + "from openfe.setup import ligand_network_planning" + ] + }, + { + "cell_type": "markdown", + "id": "474d19d6-df9a-4d0a-b50a-5c755a20e039", + "metadata": {}, + "source": [ + "## Load the ligands" + ] + }, + { + "cell_type": "markdown", + "id": "eeb1aef1-da67-4d07-ad7e-052b53a5a108", + "metadata": {}, + "source": [ + "Both FEP+ `.edge` and Orion `.dat` files identify molecules by name, so to load the network OpenFE requires a list of named ligands. Load the ligands used by the network into instances of `SmallMoleculeComponent`. For more information, see [Loading Small Molecules]:\n", + "\n", + "[Loading Small Molecules]: https://docs.openfree.energy/en/stable/cookbook/loading_molecules.html#loading-small-molecules" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "c08f9ebb-2da5-4adf-9854-736377957bc7", + "metadata": {}, + "outputs": [], + "source": [ + "ligands = [\n", + " openfe.SmallMoleculeComponent(mol) \n", + " for mol in Chem.SDMolSupplier(\n", + " \"assets/somebenzenes.sdf\", \n", + " removeHs=False,\n", + " )\n", + "]" + ] + }, + { + "cell_type": "markdown", + "id": "f217871f-ccfb-49f2-b30d-09aaa6043af0", + "metadata": {}, + "source": [ + "## Select an atom mapper" + ] + }, + { + "cell_type": "markdown", + "id": "a384b52d-06e4-4fd2-b4eb-995c95d7dbf0", + "metadata": {}, + "source": [ + "Both formats encode only the network itself, leaving mappings between atoms in each edge undefined. OpenFE needs an atom mapper to produce atom mappings; for more information, see [Choose an Atom Mapper]:\n", + "\n", + "[Choose an Atom Mapper]: https://docs.openfree.energy/en/stable/cookbook/generate_ligand_network.html#Choose-an-atom-mapper" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "7c52a29f-e8e6-4894-bdb2-9be069c04076", + "metadata": {}, + "outputs": [], + "source": [ + "mapper = openfe.setup.LomapAtomMapper(\n", + " threed=True, # Use atom positions to prune symmetric mappings\n", + " max3d=1.0, # Forbid mapping between atoms more than 1.0 Å apart\n", + " element_change=False, # Forbid mappings that change an atoms element\n", + ")" + ] + }, + { + "cell_type": "markdown", + "id": "8806bb1e-c960-4eba-8d00-ab2cdfd200e4", + "metadata": {}, + "source": [ + "## Create the network" + ] + }, + { + "cell_type": "markdown", + "id": "c4218271-ffa7-495e-bda4-970d80d110db", + "metadata": {}, + "source": [ + "Then, create the `LigandNetwork` from the edges in the network file:" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "2e1aa4df-c8ad-4cca-b81d-3cd56836fa68", + "metadata": {}, + "outputs": [], + "source": [ + "ligand_network = ligand_network_planning.load_orion_network(\n", + " ligands=ligands,\n", + " mapper=mapper,\n", + " network_file=\"assets/somebenzenes_nes.dat\",\n", + ")\n", + "\n", + "# ligand_network = ligand_network_planning.load_fepplus_network(\n", + "# ligands=ligands,\n", + "# mapper=mapper,\n", + "# network_file=\"assets/somebenzenes_fepp.edge\",\n", + "# )" + ] + }, + { + "cell_type": "markdown", + "id": "1796f9d2-c68f-4022-bd5d-649cf471fcfd", + "metadata": {}, + "source": [ + "## Visualise the network" + ] + }, + { + "cell_type": "markdown", + "id": "c99da814-1121-45c6-b81a-664d44337d3d", + "metadata": {}, + "source": [ + "For more ways to visualize a `LigandNetwork`, see [Visualizing Ligand Networks].\n", + "\n", + "[Visualizing Ligand Networks]: https://docs.openfree.energy/en/stable/cookbook/ligandnetwork_vis.html" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "8e3ac363-90bb-479f-9efc-6aefcb4057a4", + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": "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", + "text/plain": [ + "
" + ] + }, + "execution_count": 5, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from openfe.utils.atommapping_network_plotting import plot_atommapping_network\n", + "\n", + "plot_atommapping_network(ligand_network)" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.5" + }, + "widgets": { + "application/vnd.jupyter.widget-state+json": { + "state": {}, + "version_major": 2, + "version_minor": 0 + } + } + }, + "nbformat": 4, + "nbformat_minor": 5 +}