From d98926cee7a7639c0b416effb9d53b3a4e4c3493 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 2 Jul 2020 11:46:32 -0700 Subject: [PATCH 01/44] Kill python 2.7 style super (#496) --- torchani/aev.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/torchani/aev.py b/torchani/aev.py index 505a86f36..b4cfd555b 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -347,7 +347,7 @@ class AEVComputer(torch.nn.Module): sizes: Final[Tuple[int, int, int, int, int]] def __init__(self, Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species): - super(AEVComputer, self).__init__() + super().__init__() self.Rcr = Rcr self.Rca = Rca assert Rca <= Rcr, "Current implementation of AEVComputer assumes Rca <= Rcr" From 42442af67486a6d06f31c2c5f81cae4f9ee3d0bb Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 9 Jul 2020 17:23:04 -0700 Subject: [PATCH 02/44] Specify dtype for species (#502) * Specify dtype for species For some reason, sometimes species are constructed as int tensors instead of long tensors, this is wrong and should be fixed * Update __init__.py --- torchani/data/__init__.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/torchani/data/__init__.py b/torchani/data/__init__.py index 152c857a4..efc766514 100644 --- a/torchani/data/__init__.py +++ b/torchani/data/__init__.py @@ -146,7 +146,7 @@ def species_to_indices(reenterable_iterable, species_order=('H', 'C', 'N', 'O', def reenterable_iterable_factory(): for d in reenterable_iterable: - d['species'] = numpy.array([idx[s] for s in d['species']]) + d['species'] = numpy.array([idx[s] for s in d['species']], dtype='i8') yield d try: return IterableAdapterWithLength(reenterable_iterable_factory, len(reenterable_iterable)) From 267f4bc05dba30d38fb6bcddab4631fc742809e7 Mon Sep 17 00:00:00 2001 From: Farhad Ramezanghorbani Date: Mon, 20 Jul 2020 16:56:09 -0400 Subject: [PATCH 03/44] Include model parameter placeholders in site-packages (#500) * skip downloading into site-packages * add placeholder files * add placeholder files * dont check filesize in local_dir * fix shutil erro * use distutils instead of shutils --- .gitignore | 3 --- torchani/models.py | 18 +++++++----------- torchani/resources/ani-1ccx_8x.info | 0 .../ani-1ccx_8x/rHCNO-5.2R_16-3.5A_a4-8.params | 0 torchani/resources/ani-1ccx_8x/sae_linfit.dat | 0 torchani/resources/ani-1ccx_8x/train | 0 torchani/resources/ani-1ccx_8x/train0/cost.dat | 0 .../ani-1ccx_8x/train0/inputtrain.ipt | 0 .../ani-1ccx_8x/train0/networks/ANN-C.nnf | 0 .../train0/networks/ANN-C.nnf-l1.bparam | 0 .../train0/networks/ANN-C.nnf-l1.wparam | 0 .../train0/networks/ANN-C.nnf-l2.bparam | 0 .../train0/networks/ANN-C.nnf-l2.wparam | 0 .../train0/networks/ANN-C.nnf-l3.bparam | 0 .../train0/networks/ANN-C.nnf-l3.wparam | 0 .../train0/networks/ANN-C.nnf-l4.bparam | 0 .../train0/networks/ANN-C.nnf-l4.wparam | 0 .../ani-1ccx_8x/train0/networks/ANN-H.nnf | 0 .../train0/networks/ANN-H.nnf-l1.bparam | 0 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a/torchani/models.py b/torchani/models.py index 81a58609b..db536acb8 100644 --- a/torchani/models.py +++ b/torchani/models.py @@ -31,10 +31,9 @@ import os import io import requests -import glob import zipfile -import shutil import torch +from distutils import dir_util from torch import Tensor from typing import Tuple, Optional from . import neurochem @@ -89,7 +88,7 @@ def get_resource(resource_path, file_path): extracted_name = '{}-{}'.format(repo_name, tag_name) url = "https://github.com/aiqm/{}/archive/{}.zip".format(repo_name, tag_name) - if not os.path.isfile(get_resource(resource_path, info_file_path)): + if os.stat(get_resource(resource_path, info_file_path)).st_size == 0: if not os.path.isfile(get_resource(local_dir, info_file_path)): print('Downloading ANI model parameters ...') resource_res = requests.get(url) @@ -99,17 +98,14 @@ def get_resource(resource_path, file_path): except PermissionError: resource_zip.extractall(local_dir) resource_path = local_dir + + source = os.path.join(resource_path, extracted_name, "resources") + dir_util.copy_tree(source, resource_path) + dir_util.remove_tree(os.path.join(resource_path, extracted_name)) + else: resource_path = local_dir - files = glob.glob(os.path.join(resource_path, extracted_name, "resources", "*")) - for f in files: - try: - shutil.move(f, resource_path) - except shutil.Error: - pass - shutil.rmtree(os.path.join(resource_path, extracted_name)) - info_file = get_resource(resource_path, info_file_path) with open(info_file) as f: diff --git a/torchani/resources/ani-1ccx_8x.info b/torchani/resources/ani-1ccx_8x.info new file mode 100644 index 000000000..e69de29bb diff --git a/torchani/resources/ani-1ccx_8x/rHCNO-5.2R_16-3.5A_a4-8.params b/torchani/resources/ani-1ccx_8x/rHCNO-5.2R_16-3.5A_a4-8.params new file mode 100644 index 000000000..e69de29bb diff --git a/torchani/resources/ani-1ccx_8x/sae_linfit.dat b/torchani/resources/ani-1ccx_8x/sae_linfit.dat new file mode 100644 index 000000000..e69de29bb diff 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b/torchani/resources/ani-2x_8x/train7/sae_linfit.dat new file mode 100644 index 000000000..e69de29bb diff --git a/torchani/resources/ani-2x_8x/train7/tolerance.dat b/torchani/resources/ani-2x_8x/train7/tolerance.dat new file mode 100644 index 000000000..e69de29bb From f2bf5fb16a65c2226f75858bc6603a9f7b029fe4 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Mon, 27 Jul 2020 15:30:33 -0700 Subject: [PATCH 04/44] Update JCIM issue numer, year (#506) * Update JCIM issue * Add cover and retrigger build --- README.md | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 03b8b6e55..01d56a6e6 100644 --- a/README.md +++ b/README.md @@ -65,7 +65,9 @@ To run the tests and examples, you must manually download a data package Please cite the following paper if you use TorchANI -* Xiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, Justin S. Smith, and Adrian E. Roitberg. *TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials*. Journal of Chemical Information and Modeling Just Accepted Manuscript, [![DOI for Citing](https://img.shields.io/badge/DOI-10.1021%2Facs.jcim.0c00451-green.svg)](https://doi.org/10.1021/acs.jcim.0c00451) +* Xiang Gao, Farhad Ramezanghorbani, Olexandr Isayev, Justin S. Smith, and Adrian E. Roitberg. *TorchANI: A Free and Open Source PyTorch Based Deep Learning Implementation of the ANI Neural Network Potentials*. Journal of Chemical Information and Modeling 2020 60 (7), 3408-3415, [![DOI for Citing](https://img.shields.io/badge/DOI-10.1021%2Facs.jcim.0c00451-green.svg)](https://doi.org/10.1021/acs.jcim.0c00451) + +[![JCIM Cover](https://pubs.acs.org/na101/home/literatum/publisher/achs/journals/content/jcisd8/2020/jcisd8.2020.60.issue-7/jcisd8.2020.60.issue-7/20200727/jcisd8.2020.60.issue-7.largecover.jpg)](https://pubs.acs.org/toc/jcisd8/60/7) * Please refer to [isayev/ASE_ANI](https://github.com/isayev/ASE_ANI) for ANI model references. From 2fcc6486d9d97eaa1aee8653d091f6bd4ba64e87 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Tue, 4 Aug 2020 08:46:09 -0700 Subject: [PATCH 05/44] Distribute source tarball and wheel to PyPI (#508) * Distribute source and weel * trigger * fix --- .github/workflows/deploy-pypi.yml | 2 +- .github/workflows/deploy-test-pypi.yml | 3 +-- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/.github/workflows/deploy-pypi.yml b/.github/workflows/deploy-pypi.yml index 4ac3edbb7..37023743a 100644 --- a/.github/workflows/deploy-pypi.yml +++ b/.github/workflows/deploy-pypi.yml @@ -28,5 +28,5 @@ jobs: - name: Deploy run: | rm -rf dist/* - python setup.py bdist bdist_wheel + python setup.py sdist bdist_wheel twine upload -u zasdfgbnm-bot -p ${{secrets.zasdfgbnm_bot_pypi_password}} dist/* diff --git a/.github/workflows/deploy-test-pypi.yml b/.github/workflows/deploy-test-pypi.yml index 0f491d101..0ae68edee 100644 --- a/.github/workflows/deploy-test-pypi.yml +++ b/.github/workflows/deploy-test-pypi.yml @@ -29,8 +29,7 @@ jobs: pip install twine wheel - name: Deploy run: | - [ ! -z "$GITHUB_HEAD_REF" ] && exit rm -rf dist/* git tag $(date +'v%Y.%m.%d.%H.%M.%S') - python setup.py bdist bdist_wheel + python setup.py sdist bdist_wheel twine upload --repository-url https://test.pypi.org/legacy/ -u zasdfgbnm-bot -p ${{secrets.zasdfgbnm_bot_test_pypi_password}} dist/* From 19882c6e18174e08423706a536366f89029a740a Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Sat, 15 Aug 2020 08:48:44 -0700 Subject: [PATCH 06/44] Disable Final for 3.6 (#509) * Disable Final for 3.6 * dont run mypy for 3.6 --- .github/workflows/mypy.yml | 2 +- torchani/aev.py | 10 +++++++++- 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/.github/workflows/mypy.yml b/.github/workflows/mypy.yml index 2a43eb131..6475548d0 100644 --- a/.github/workflows/mypy.yml +++ b/.github/workflows/mypy.yml @@ -15,7 +15,7 @@ jobs: strategy: max-parallel: 4 matrix: - python-version: [3.6, 3.7, 3.8] + python-version: [3.7, 3.8] steps: - uses: actions/checkout@v1 diff --git a/torchani/aev.py b/torchani/aev.py index b4cfd555b..257a80712 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -2,7 +2,15 @@ from torch import Tensor import math from typing import Tuple, Optional, NamedTuple -from torch.jit import Final +import sys + +if sys.version_info[:2] < (3, 7): + class FakeFinal: + def __getitem__(self, x): + return x + Final = FakeFinal() +else: + from torch.jit import Final class SpeciesAEV(NamedTuple): From 5fbd9edd7d73104a75e5a124f48bd3f69ade87ed Mon Sep 17 00:00:00 2001 From: Richard Xue Date: Mon, 7 Sep 2020 14:36:19 -0400 Subject: [PATCH 07/44] Update aev.py (#510) --- torchani/aev.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/torchani/aev.py b/torchani/aev.py index 257a80712..0a9bf9b4c 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -186,7 +186,7 @@ def neighbor_pairs_nopbc(padding_mask: Tensor, coordinates: Tensor, cutoff: floa padding_mask (:class:`torch.Tensor`): boolean tensor of shape (molecules, atoms) for padding mask. 1 == is padding. coordinates (:class:`torch.Tensor`): tensor of shape - (molecules * atoms, 3) for atom coordinates. + (molecules, atoms, 3) for atom coordinates. cutoff (float): the cutoff inside which atoms are considered pairs """ coordinates = coordinates.detach() From 31bf913d1c5d6b0c0f40d960bf4c834c176703ef Mon Sep 17 00:00:00 2001 From: Farhad Ramezanghorbani Date: Tue, 8 Sep 2020 16:43:26 -0400 Subject: [PATCH 08/44] Raise error for unknown species (#512) * raise error for unknown species * make it jittable * fix dimension bug --- torchani/aev.py | 1 + torchani/models.py | 5 +++++ torchani/nn.py | 10 +++++++++- 3 files changed, 15 insertions(+), 1 deletion(-) diff --git a/torchani/aev.py b/torchani/aev.py index 0a9bf9b4c..e15d36eac 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -439,6 +439,7 @@ def forward(self, input_: Tuple[Tensor, Tensor], unchanged, and AEVs is a tensor of shape ``(N, A, self.aev_length())`` """ species, coordinates = input_ + assert species.shape == coordinates.shape[:-1] if cell is None and pbc is None: aev = compute_aev(species, coordinates, self.triu_index, self.constants(), self.sizes, None) diff --git a/torchani/models.py b/torchani/models.py index db536acb8..8ed89ad6a 100644 --- a/torchani/models.py +++ b/torchani/models.py @@ -139,6 +139,11 @@ def forward(self, species_coordinates: Tuple[Tensor, Tensor], """ if self.periodic_table_index: species_coordinates = self.species_converter(species_coordinates) + + # check if unknown species are included + if species_coordinates[0].ge(self.aev_computer.num_species).any(): + raise ValueError(f'Unknown species found in {species_coordinates[0]}') + species_aevs = self.aev_computer(species_coordinates, cell=cell, pbc=pbc) species_energies = self.neural_networks(species_aevs) return self.energy_shifter(species_energies) diff --git a/torchani/nn.py b/torchani/nn.py index 21af13655..c40bb972d 100644 --- a/torchani/nn.py +++ b/torchani/nn.py @@ -55,6 +55,8 @@ def forward(self, species_aev: Tuple[Tensor, Tensor], cell: Optional[Tensor] = None, pbc: Optional[Tensor] = None) -> SpeciesEnergies: species, aev = species_aev + assert species.shape == aev.shape[:-1] + species_ = species.flatten() aev = aev.flatten(0, 1) @@ -133,4 +135,10 @@ def forward(self, input_: Tuple[Tensor, Tensor], pbc: Optional[Tensor] = None): """Convert species from periodic table element index to 0, 1, 2, 3, ... indexing""" species, coordinates = input_ - return SpeciesCoordinates(self.conv_tensor[species].to(species.device), coordinates) + converted_species = self.conv_tensor[species] + + # check if unknown species are included + if converted_species[species.ne(-1)].lt(0).any(): + raise ValueError(f'Unknown species found in {species}') + + return SpeciesCoordinates(converted_species.to(species.device), coordinates) From ca6e325b339ea017ab8b5f423d53772d7f4ff823 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Sat, 26 Sep 2020 19:44:37 +0300 Subject: [PATCH 09/44] Use torch.linalg.norm instead of torch.norm (#515) torch.norm is deprecated and may be removed in a future PyTorch release. --- torchani/utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/torchani/utils.py b/torchani/utils.py index 32cffaf55..f8a0aa089 100644 --- a/torchani/utils.py +++ b/torchani/utils.py @@ -338,7 +338,7 @@ def vibrational_analysis(masses, hessian, mode_type='MDU', unit='cm^-1'): # Note that the normal modes are the COLUMNS of the eigenvectors matrix mw_normalized = eigenvectors.t() md_unnormalized = mw_normalized * inv_sqrt_mass - norm_factors = 1 / torch.norm(md_unnormalized, dim=1) # units are sqrt(AMU) + norm_factors = 1 / torch.linalg.norm(md_unnormalized, dim=1) # units are sqrt(AMU) md_normalized = md_unnormalized * norm_factors.unsqueeze(1) rmasses = norm_factors**2 # units are AMU From d0ab8a8dd6e821117a738db4fafc4314621f65e7 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Mon, 2 Nov 2020 09:24:24 -0800 Subject: [PATCH 10/44] Use handwritten cosine similarity (#520) --- torchani/aev.py | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/torchani/aev.py b/torchani/aev.py index e15d36eac..f3bdb7f7a 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -66,10 +66,9 @@ def angular_terms(Rca: float, ShfZ: Tensor, EtaA: Tensor, Zeta: Tensor, vectors12 = vectors12.unsqueeze(-1).unsqueeze(-1).unsqueeze(-1).unsqueeze(-1) distances12 = vectors12.norm(2, dim=-5) - # 0.95 is multiplied to the cos values to prevent acos from - # returning NaN. - cos_angles = 0.95 * torch.nn.functional.cosine_similarity(vectors12[0], vectors12[1], dim=-5) - angles = torch.acos(cos_angles) + cos_angles = vectors12.prod(0).sum(1) / distances12.prod(0) + # 0.95 is multiplied to the cos values to prevent acos from returning NaN. + angles = torch.acos(0.95 * cos_angles) fcj12 = cutoff_cosine(distances12, Rca) factor1 = ((1 + torch.cos(angles - ShfZ)) / 2) ** Zeta From 29606ef95c046488752706c3caaddc66ce846dc2 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Mon, 2 Nov 2020 09:45:18 -0800 Subject: [PATCH 11/44] Simplify pair computation on AEV (#519) * Simplify pair computation on AEV * save Co-authored-by: Farhad Ramezanghorbani --- torchani/aev.py | 8 ++------ 1 file changed, 2 insertions(+), 6 deletions(-) diff --git a/torchani/aev.py b/torchani/aev.py index f3bdb7f7a..08e194c07 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -137,7 +137,7 @@ def neighbor_pairs(padding_mask: Tensor, coordinates: Tensor, cell: Tensor, cutoff (float): the cutoff inside which atoms are considered pairs shifts (:class:`torch.Tensor`): tensor of shape (?, 3) storing shifts """ - coordinates = coordinates.detach() + coordinates = coordinates.detach().masked_fill(padding_mask.unsqueeze(-1), math.nan) cell = cell.detach() num_atoms = padding_mask.shape[1] num_mols = padding_mask.shape[0] @@ -165,8 +165,6 @@ def neighbor_pairs(padding_mask: Tensor, coordinates: Tensor, cell: Tensor, # step 5, compute distances, and find all pairs within cutoff selected_coordinates = coordinates.index_select(1, p12_all.view(-1)).view(num_mols, 2, -1, 3) distances = (selected_coordinates[:, 0, ...] - selected_coordinates[:, 1, ...] + shift_values).norm(2, -1) - padding_mask = padding_mask.index_select(1, p12_all.view(-1)).view(2, -1).any(0) - distances.masked_fill_(padding_mask, math.inf) in_cutoff = (distances <= cutoff).nonzero() molecule_index, pair_index = in_cutoff.unbind(1) molecule_index *= num_atoms @@ -188,7 +186,7 @@ def neighbor_pairs_nopbc(padding_mask: Tensor, coordinates: Tensor, cutoff: floa (molecules, atoms, 3) for atom coordinates. cutoff (float): the cutoff inside which atoms are considered pairs """ - coordinates = coordinates.detach() + coordinates = coordinates.detach().masked_fill(padding_mask.unsqueeze(-1), math.nan) current_device = coordinates.device num_atoms = padding_mask.shape[1] num_mols = padding_mask.shape[0] @@ -197,8 +195,6 @@ def neighbor_pairs_nopbc(padding_mask: Tensor, coordinates: Tensor, cutoff: floa pair_coordinates = coordinates.index_select(1, p12_all_flattened).view(num_mols, 2, -1, 3) distances = (pair_coordinates[:, 0, ...] - pair_coordinates[:, 1, ...]).norm(2, -1) - padding_mask = padding_mask.index_select(1, p12_all_flattened).view(num_mols, 2, -1).any(dim=1) - distances.masked_fill_(padding_mask, math.inf) in_cutoff = (distances <= cutoff).nonzero() molecule_index, pair_index = in_cutoff.unbind(1) molecule_index *= num_atoms From b683765879b58aa47a0183c779af2f12be98b1da Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 5 Nov 2020 14:43:08 -0800 Subject: [PATCH 12/44] Update CODEOWNERS (#523) --- CODEOWNERS | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/CODEOWNERS b/CODEOWNERS index 7c4ea84ed..8ce4292c4 100644 --- a/CODEOWNERS +++ b/CODEOWNERS @@ -1,3 +1 @@ -* @zasdfgbnm @farhadrgh @IgnacioJPickering -/torchani/data @yueyericardo @IgnacioJPickering @zasdfgbnm @farhadrgh - +* @yueyericardo @IgnacioJPickering @zasdfgbnm @farhadrgh From 52091d366c75dee212512fdc7aa90f87db9209a1 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 5 Nov 2020 15:11:29 -0800 Subject: [PATCH 13/44] Add clang-format ci (#524) * Add clang-format ci * format Co-authored-by: Farhad Ramezanghorbani --- .github/workflows/clang-format.yml | 26 ++++++++++++++++++++++++++ torchani/cuaev/delete-me.cu | 19 +++++++++++++++++++ 2 files changed, 45 insertions(+) create mode 100644 .github/workflows/clang-format.yml create mode 100644 torchani/cuaev/delete-me.cu diff --git a/.github/workflows/clang-format.yml b/.github/workflows/clang-format.yml new file mode 100644 index 000000000..dbac85d15 --- /dev/null +++ b/.github/workflows/clang-format.yml @@ -0,0 +1,26 @@ +name: clang-format + +on: + pull_request: + push: + branches: + - master + schedule: + - cron: '0 0 * * *' + +jobs: + build: + + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v1 + - name: Lint with clang-format + run: | + find -name '*.cpp' -o -name '*.h' -o -name '*.cu' -o -name '*.cuh' | xargs clang-format -i + GIT_DIFF=$(git diff) + if [[ -z $GIT_DIFF ]]; then + exit 0 + fi + echo $GIT_DIFF + exit 1 diff --git a/torchani/cuaev/delete-me.cu b/torchani/cuaev/delete-me.cu new file mode 100644 index 000000000..3d2fd10da --- /dev/null +++ b/torchani/cuaev/delete-me.cu @@ -0,0 +1,19 @@ +// This file only exists temporarily for validating the clang-format CI +// This file should be deleted when https://github.com/aiqm/torchani/pull/516 +// or https://github.com/aiqm/torchani/pull/521 is merged. + +#include +#include + +__global__ void print_from_gpu(void) { + printf("Hello World! from thread [%d,%d] \ + From device\n", + threadIdx.x, blockIdx.x); +} + +int main(void) { + printf("Hello World from host!\n"); + print_from_gpu<<<1, 1>>>(); + cudaDeviceSynchronize(); + return 0; +} From 9ba092967cef5b97aecbcc85943a75ed13f1f5ac Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 5 Nov 2020 17:44:35 -0800 Subject: [PATCH 14/44] Update installation guide to mention conda (#525) --- README.md | 19 +++++++++---------- docs/start.rst | 18 ++++++++---------- 2 files changed, 17 insertions(+), 20 deletions(-) diff --git a/README.md b/README.md index 01d56a6e6..14b3df720 100644 --- a/README.md +++ b/README.md @@ -33,26 +33,25 @@ TorchANI is a pytorch implementation of ANI. It is currently under alpha release # Install -TorchANI requires the latest preview version of PyTorch. You can install PyTorch by the following commands (assuming cuda10): +TorchANI requires the latest preview version of PyTorch. Please install PyTorch before installing TorchANI. -```bash -pip install numpy -pip install --pre torch torchvision -f https://download.pytorch.org/whl/nightly/cu100/torch_nightly.html -``` +Please see [PyTorch's official site](https://pytorch.org/get-started/locally/) for instructions of installing latest preview version of PyTorch. + +Note that if you updated TorchANI, you may also need to update PyTorch. -If you updated TorchANI, you may also need to update PyTorch: +After installing the correct PyTorch, you can install TorchANI by `pip` or `conda`: ```bash -pip install --upgrade --pre torch torchvision -f https://download.pytorch.org/whl/nightly/cu100/torch_nightly.html +pip install torchani ``` -After installing the correct PyTorch, you can install TorchANI by: +or ```bash -pip install torchani +conda install -c conda-forge torchani ``` -See also [PyTorch's official site](https://pytorch.org/get-started/locally/) for instructions of installing latest preview version of PyTorch. +See https://github.com/conda-forge/torchani-feedstock for more information about the conda package. To run the tests and examples, you must manually download a data package diff --git a/docs/start.rst b/docs/start.rst index 5b5eed0b3..c2e676bf1 100644 --- a/docs/start.rst +++ b/docs/start.rst @@ -1,27 +1,25 @@ Installation ============ -TorchANI requires the latest preview version of PyTorch. You can install PyTorch by the following commands (assuming cuda10): +TorchANI requires the latest preview version of PyTorch. -.. code-block:: bash +Please see `PyTorch's official site`_ for instructions of installing latest preview version of PyTorch. - pip install numpy - pip install --pre torch torchvision -f https://download.pytorch.org/whl/nightly/cu100/torch_nightly.html +Note that if you updated TorchANI, you may also need to update PyTorch. -If you updated TorchANI, you may also need to update PyTorch: +After installing the correct PyTorch, you can install TorchANI by `pip` or `conda`: .. code-block:: bash - pip install --pre torch torchvision -f https://download.pytorch.org/whl/nightly/cu100/torch_nightly.html - + pip install torchani -After installing the correct PyTorch, you can install TorchANI by: +or .. code-block:: bash - pip install torchani + conda install -c conda-forge torchani -See also `PyTorch's official site`_ for instructions of installing latest preview version of PyTorch. +See https://github.com/conda-forge/torchani-feedstock for more information about the conda package. .. _PyTorch's official site: https://pytorch.org/get-started/locally/ From db9573ce640d9db18f1be50f56379fb70cd50205 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Fri, 6 Nov 2020 18:44:25 -0800 Subject: [PATCH 15/44] Add dummy cuda extension build (#521) * Add dummy cuda extension build * save * run tests * save * fix * pytorch cu110 * no vision * save * nl * save * save * save * save * save * save * save * autopep8 * more autopep8 * optional=True * no todo * fix * refactor ci * mypy * save * flake8 * os error * Run cuaev test * save * clang format * Delete delete-me.cu * Search for cub in pytorch include paths * nl * instructions on test * Add better handle cuaev install/not install * test_cuaev.py * clean * fix Co-authored-by: Farhad Ramezanghorbani --- .github/workflows/cuda.yml | 35 +++++++ .github/workflows/deploy-docs.yml | 7 +- .github/workflows/deploy-pypi.yml | 4 +- .github/workflows/deploy-test-pypi.yml | 4 +- .github/workflows/docs.yml | 7 +- .github/workflows/flake8.yml | 8 +- .github/workflows/mypy.yml | 5 +- .github/workflows/runnable_submodules.yml | 7 +- .github/workflows/stable-torch.yml | 9 +- .github/workflows/tools.yml | 8 +- .github/workflows/unittest.yml | 9 +- .gitignore | 1 + README.md | 8 +- ci/install_cuda.sh | 10 ++ ci/install_dependencies.sh | 4 +- docs_requirements.txt | 7 ++ setup.py | 117 ++++++++++++++++++---- test_requirements.txt | 1 + tests/test_cuaev.py | 26 +++++ torchani/__init__.py | 3 +- torchani/cuaev/__init__.py | 13 +++ torchani/cuaev/aev.cu | 14 +++ torchani/cuaev/delete-me.cu | 19 ---- torchani/neurochem/__init__.py | 2 +- 24 files changed, 246 insertions(+), 82 deletions(-) create mode 100644 .github/workflows/cuda.yml create mode 100755 ci/install_cuda.sh create mode 100644 docs_requirements.txt create mode 100644 tests/test_cuaev.py create mode 100644 torchani/cuaev/__init__.py create mode 100644 torchani/cuaev/aev.cu delete mode 100644 torchani/cuaev/delete-me.cu diff --git a/.github/workflows/cuda.yml b/.github/workflows/cuda.yml new file mode 100644 index 000000000..782c9bfea --- /dev/null +++ b/.github/workflows/cuda.yml @@ -0,0 +1,35 @@ +name: cuda + +on: + pull_request: + push: + branches: + - master + schedule: + - cron: '0 0 * * *' + +jobs: + build: + + runs-on: ubuntu-latest + strategy: + max-parallel: 4 + matrix: + python-version: [3.8] + + steps: + - uses: actions/checkout@v1 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v1 + with: + python-version: ${{ matrix.python-version }} + - name: Fetch submodules + run: git submodule update --init + - name: Install cuda + run: ci/install_cuda.sh + - name: Install dependencies + run: ci/install_dependencies.sh + - name: Install TorchANI + run: python setup.py install --cuaev + - name: Run cuaev test + run: pytest tests/test_cuaev.py -v diff --git a/.github/workflows/deploy-docs.yml b/.github/workflows/deploy-docs.yml index 7c1da0038..8c7be792d 100644 --- a/.github/workflows/deploy-docs.yml +++ b/.github/workflows/deploy-docs.yml @@ -20,10 +20,9 @@ jobs: with: python-version: ${{ matrix.python-version }} - name: Install dependencies - run: | - ci/install_dependencies.sh - pip install h5py tb-nightly sphinx sphinx_rtd_theme matplotlib pillow sphinx-gallery - pip install . + run: ci/install_dependencies.sh + - name: Install TorchANI + run: python setup.py install - name: Download data files run: ./download.sh # double check that this is indeed run under a release diff --git a/.github/workflows/deploy-pypi.yml b/.github/workflows/deploy-pypi.yml index 37023743a..6ed26a9ba 100644 --- a/.github/workflows/deploy-pypi.yml +++ b/.github/workflows/deploy-pypi.yml @@ -22,9 +22,7 @@ jobs: - name: Fail build on non-release commits run: git describe --exact-match --tags HEAD - name: Install dependencies - run: | - python -m pip install --upgrade pip - pip install twine wheel + run: ci/install_dependencies.sh - name: Deploy run: | rm -rf dist/* diff --git a/.github/workflows/deploy-test-pypi.yml b/.github/workflows/deploy-test-pypi.yml index 0ae68edee..b71b91204 100644 --- a/.github/workflows/deploy-test-pypi.yml +++ b/.github/workflows/deploy-test-pypi.yml @@ -24,9 +24,7 @@ jobs: with: python-version: ${{ matrix.python-version }} - name: Install dependencies - run: | - python -m pip install --upgrade pip - pip install twine wheel + run: ci/install_dependencies.sh - name: Deploy run: | rm -rf dist/* diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 2b41ed170..102fcbb07 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -24,10 +24,9 @@ jobs: with: python-version: ${{ matrix.python-version }} - name: Install dependencies - run: | - ci/install_dependencies.sh - pip install h5py tb-nightly sphinx sphinx_rtd_theme matplotlib pillow sphinx-gallery - pip install . + run: ci/install_dependencies.sh + - name: Install TorchANI + run: python setup.py install - name: Download data files run: ./download.sh # build docs diff --git a/.github/workflows/flake8.yml b/.github/workflows/flake8.yml index 366c1826a..f746cfa51 100644 --- a/.github/workflows/flake8.yml +++ b/.github/workflows/flake8.yml @@ -25,9 +25,7 @@ jobs: python-version: ${{ matrix.python-version }} - name: Install dependencies run: | - python -m pip install --upgrade pip - pip install . - - name: Lint with flake8 - run: | + pip install --upgrade pip pip install flake8 - flake8 . + - name: Lint with flake8 + run: flake8 . diff --git a/.github/workflows/mypy.yml b/.github/workflows/mypy.yml index 6475548d0..292321fa2 100644 --- a/.github/workflows/mypy.yml +++ b/.github/workflows/mypy.yml @@ -23,8 +23,9 @@ jobs: uses: actions/setup-python@v1 with: python-version: ${{ matrix.python-version }} - - name: Type checking with mypy + - name: Install dependencies run: | pip install --upgrade pip pip install mypy - mypy --no-site-packages --ignore-missing-imports torchani/{aev,nn,utils,models,ase}.py + - name: Type checking with mypy + run: mypy --no-site-packages --ignore-missing-imports torchani/{aev,nn,utils,models,ase}.py diff --git a/.github/workflows/runnable_submodules.yml b/.github/workflows/runnable_submodules.yml index d16c9ae1b..785125168 100644 --- a/.github/workflows/runnable_submodules.yml +++ b/.github/workflows/runnable_submodules.yml @@ -24,10 +24,9 @@ jobs: with: python-version: ${{ matrix.python-version }} - name: Install dependencies - run: | - ci/install_dependencies.sh - pip install h5py . - pip install . + run: ci/install_dependencies.sh + - name: Install TorchANI + run: python setup.py install - name: Download data files run: ./download.sh - name: Run submodules diff --git a/.github/workflows/stable-torch.yml b/.github/workflows/stable-torch.yml index 92e41823b..6c6c062c0 100644 --- a/.github/workflows/stable-torch.yml +++ b/.github/workflows/stable-torch.yml @@ -1,6 +1,7 @@ name: stable-torch on: + pull_request: push: branches: - master @@ -25,11 +26,9 @@ jobs: - name: Fetch submodules run: git submodule update --init - name: Install dependencies - run: | - pip install --upgrade pip - pip install torch pytest - pip install -r test_requirements.txt - pip install . + run: ci/install_dependencies.sh + - name: Install TorchANI + run: python setup.py install - name: Download data files run: ./download.sh - name: Run tests diff --git a/.github/workflows/tools.yml b/.github/workflows/tools.yml index de0ad1161..cb8dbc676 100644 --- a/.github/workflows/tools.yml +++ b/.github/workflows/tools.yml @@ -26,15 +26,13 @@ jobs: - name: Fetch submodules run: git submodule update --init - name: Install dependencies - run: | - ci/install_dependencies.sh - pip install . + run: ci/install_dependencies.sh + - name: Install TorchANI + run: python setup.py install - name: Download data files run: ./download.sh - name: Inference benchmark run: python tools/inference-benchmark.py --tqdm dataset/xyz_files/CH4-5.xyz - - name: Install more dependencies - run: pip install h5py - name: COMP6 Benchmark run: python tools/comp6.py dataset/COMP6/COMP6v1/s66x8 - name: Training Benchmark diff --git a/.github/workflows/unittest.yml b/.github/workflows/unittest.yml index 19d03e284..057caeec3 100644 --- a/.github/workflows/unittest.yml +++ b/.github/workflows/unittest.yml @@ -21,7 +21,7 @@ jobs: test_utils.py, test_ase.py, test_energies.py, test_periodic_table_indexing.py, test_neurochem.py, test_vibrational.py, test_ensemble.py, test_padding.py, test_data.py, test_forces.py, test_structure_optim.py, test_jit_builtin_models.py, - test_grad.py] + test_grad.py, test_cuaev.py] steps: - uses: actions/checkout@v1 @@ -32,10 +32,9 @@ jobs: - name: Fetch submodules run: git submodule update --init - name: Install dependencies - run: | - ci/install_dependencies.sh - pip install -r test_requirements.txt - pip install . + run: ci/install_dependencies.sh + - name: Install TorchANI + run: python setup.py install - name: Download data files run: ./download.sh - name: Run single test diff --git a/.gitignore b/.gitignore index f9bb7e9b1..21eb7eaf6 100644 --- a/.gitignore +++ b/.gitignore @@ -38,3 +38,4 @@ Untitled.ipynb /test*.py .coverage htmlcov/ +/include diff --git a/README.md b/README.md index 14b3df720..250d1a2b9 100644 --- a/README.md +++ b/README.md @@ -89,10 +89,14 @@ pip install -e . After TorchANI has been installed, you can build the documents by running `sphinx-build docs build`. But make sure you install dependencies: ```bash -pip install sphinx sphinx-gallery pillow matplotlib sphinx_rtd_theme +pip install -r docs_requirements.txt ``` -To manually run unit tests, do `python setup.py nosetests` +To manually run unit tests, do + +```bash +pytest -v +``` If you opened a pull request, you could see your generated documents at https://aiqm.github.io/torchani-test-docs/ after you `docs` check succeed. Keep in mind that this repository is only for the purpose of convenience of development, and only keeps the latest push. diff --git a/ci/install_cuda.sh b/ci/install_cuda.sh new file mode 100755 index 000000000..6907d736c --- /dev/null +++ b/ci/install_cuda.sh @@ -0,0 +1,10 @@ +#!/bin/bash + +# command copy-pasted from https://developer.nvidia.com/cuda-downloads?target_os=Linux&target_arch=x86_64&target_distro=Ubuntu&target_version=1804&target_type=debnetwork + +wget https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/cuda-ubuntu1804.pin +sudo mv cuda-ubuntu1804.pin /etc/apt/preferences.d/cuda-repository-pin-600 +sudo apt-key adv --fetch-keys https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/7fa2af80.pub +sudo add-apt-repository "deb https://developer.download.nvidia.com/compute/cuda/repos/ubuntu1804/x86_64/ /" +sudo apt-get update +sudo apt-get -y install cuda diff --git a/ci/install_dependencies.sh b/ci/install_dependencies.sh index 141935dab..273073fd2 100755 --- a/ci/install_dependencies.sh +++ b/ci/install_dependencies.sh @@ -1,5 +1,7 @@ #!/bin/bash pip install --upgrade pip -pip install --pre torch torchvision -f https://download.pytorch.org/whl/nightly/cpu/torch_nightly.html +pip install twine wheel +pip install --pre torch -f https://download.pytorch.org/whl/nightly/cu110/torch_nightly.html pip install -r test_requirements.txt +pip install -r docs_requirements.txt diff --git a/docs_requirements.txt b/docs_requirements.txt new file mode 100644 index 000000000..e697360b4 --- /dev/null +++ b/docs_requirements.txt @@ -0,0 +1,7 @@ +h5py +tb-nightly +sphinx +sphinx_rtd_theme +matplotlib +pillow +sphinx-gallery diff --git a/setup.py b/setup.py index 02fd8abaf..ff53c0db1 100644 --- a/setup.py +++ b/setup.py @@ -1,26 +1,107 @@ +import os +import subprocess from setuptools import setup, find_packages +from distutils import log +import sys + +BUILD_CUAEV = '--cuaev' in sys.argv +if BUILD_CUAEV: + sys.argv.remove('--cuaev') + +if not BUILD_CUAEV: + log.warn("Will not install cuaev") with open("README.md", "r") as fh: long_description = fh.read() -setup_attrs = { - 'name': 'torchani', - 'description': 'PyTorch implementation of ANI', - 'long_description': long_description, - 'long_description_content_type': "text/markdown", - 'url': 'https://github.com/aiqm/torchani', - 'author': 'Xiang Gao', - 'author_email': 'qasdfgtyuiop@gmail.com', - 'license': 'MIT', - 'packages': find_packages(), - 'include_package_data': True, - 'use_scm_version': True, - 'setup_requires': ['setuptools_scm'], - 'install_requires': [ + +def maybe_download_cub(): + import torch + dirs = torch.utils.cpp_extension.include_paths(cuda=True) + for d in dirs: + cubdir = os.path.join(d, 'cub') + log.info(f'Searching for cub at {cubdir}...') + if os.path.isdir(cubdir): + log.info(f'Found cub in {cubdir}') + return [] + # if no cub, download it to include dir from github + if not os.path.isdir('./include/cub'): + if not os.path.exists('./include'): + os.makedirs('include') + commands = """ + echo "Downloading CUB library"; + wget -q https://github.com/NVIDIA/cub/archive/main.zip; + unzip -q main.zip -d include; + mv include/cub-main/cub include; + echo "Removing unnecessary files"; + rm main.zip; + rm -rf include/cub-main; + """ + subprocess.run(commands, shell=True, check=True, universal_newlines=True) + return [os.path.abspath("./include")] + + +def cuda_extension(): + import torch + from torch.utils.cpp_extension import CUDAExtension + + nvcc_args = ["-gencode=arch=compute_50,code=sm_50", "-gencode=arch=compute_60,code=sm_60", + "-gencode=arch=compute_61,code=sm_61", "-gencode=arch=compute_70,code=sm_70", + "-Xptxas=-v", '--expt-extended-lambda', '-use_fast_math'] + cuda_version = float(torch.version.cuda) + if cuda_version >= 10: + nvcc_args.append("-gencode=arch=compute_75,code=sm_75") + if cuda_version >= 11: + nvcc_args.append("-gencode=arch=compute_80,code=sm_80") + if cuda_version >= 11.1: + nvcc_args.append("-gencode=arch=compute_86,code=sm_86") + return CUDAExtension( + name='_real_cuaev', + pkg='torchani.cuaev._real_cuaev', + sources=['torchani/cuaev/aev.cu'], + include_dirs=maybe_download_cub(), + extra_compile_args={'nvcc': nvcc_args}, + optional=True) + + +def cuaev_kwargs(): + if not BUILD_CUAEV: + return dict( + provides=['torchani'] + ) + from torch.utils.cpp_extension import BuildExtension + kwargs = dict( + provides=[ + 'torchani', + 'torchani.cuaev', + ], + ext_modules=[ + cuda_extension() + ], + cmdclass={ + 'build_ext': BuildExtension, + }) + return kwargs + + +setup( + name='torchani', + description='PyTorch implementation of ANI', + long_description=long_description, + long_description_content_type="text/markdown", + url='https://github.com/aiqm/torchani', + author='Xiang Gao', + author_email='qasdfgtyuiop@gmail.com', + license='MIT', + packages=find_packages(), + include_package_data=True, + use_scm_version=True, + setup_requires=['setuptools_scm'], + install_requires=[ 'torch', 'lark-parser', - 'requests' + 'requests', + 'importlib_metadata', ], -} - -setup(**setup_attrs) + **cuaev_kwargs() +) diff --git a/test_requirements.txt b/test_requirements.txt index ede533ea6..9f6327b73 100644 --- a/test_requirements.txt +++ b/test_requirements.txt @@ -5,3 +5,4 @@ h5py pillow pkbar pyyaml +pytest diff --git a/tests/test_cuaev.py b/tests/test_cuaev.py new file mode 100644 index 000000000..11a8aa42c --- /dev/null +++ b/tests/test_cuaev.py @@ -0,0 +1,26 @@ +import torchani +import unittest +import torch + +skipIfNoGPU = unittest.skipIf(not torch.cuda.is_available(), + 'There is no device to run this test') + + +@unittest.skipIf(torchani.cuaev.is_installed, "only valid when cuaev not installed") +class TestCUAEVNotInstalled(unittest.TestCase): + + def testCuComputeAEV(self): + self.assertRaisesRegex(RuntimeError, "cuaev is not installed", lambda: torchani.cuaev.cuComputeAEV()) + + +@unittest.skipIf(not torchani.cuaev.is_installed, "only valid when cuaev is installed") +class TestCUAEV(unittest.TestCase): + + @skipIfNoGPU + def testHello(self): + # TODO: this should be removed when a real cuaev is merged + self.assertEqual("Hello World!!!", torchani.cuaev.cuComputeAEV()) + + +if __name__ == '__main__': + unittest.main() diff --git a/torchani/__init__.py b/torchani/__init__.py index cdcba5907..ed39c0430 100644 --- a/torchani/__init__.py +++ b/torchani/__init__.py @@ -36,6 +36,7 @@ from . import neurochem from . import models from . import units +from . import cuaev from pkg_resources import get_distribution, DistributionNotFound try: @@ -45,7 +46,7 @@ pass __all__ = ['AEVComputer', 'EnergyShifter', 'ANIModel', 'Ensemble', 'SpeciesConverter', - 'utils', 'neurochem', 'models', 'units'] + 'utils', 'neurochem', 'models', 'units', 'cuaev'] try: from . import ase # noqa: F401 diff --git a/torchani/cuaev/__init__.py b/torchani/cuaev/__init__.py new file mode 100644 index 000000000..3fb39c772 --- /dev/null +++ b/torchani/cuaev/__init__.py @@ -0,0 +1,13 @@ +import warnings +import importlib_metadata + +is_installed = 'torchani.cuaev' in importlib_metadata.metadata('torchani').get_all('Provides') + +if is_installed: + import _real_cuaev + cuComputeAEV = _real_cuaev.cuComputeAEV +else: + warnings.warn("cuaev not installed") + + def cuComputeAEV(*args, **kwargs): + raise RuntimeError("cuaev is not installed") diff --git a/torchani/cuaev/aev.cu b/torchani/cuaev/aev.cu new file mode 100644 index 000000000..78769dc6a --- /dev/null +++ b/torchani/cuaev/aev.cu @@ -0,0 +1,14 @@ +#include +#include +#include + +__global__ void kernel() { printf("Hello World!"); } + +std::string say_hello() { + kernel<<<1, 1>>>(); + return "Hello World!!!"; +} + +PYBIND11_MODULE(TORCH_EXTENSION_NAME, m) { + m.def("cuComputeAEV", &say_hello, "Hello World"); +} diff --git a/torchani/cuaev/delete-me.cu b/torchani/cuaev/delete-me.cu deleted file mode 100644 index 3d2fd10da..000000000 --- a/torchani/cuaev/delete-me.cu +++ /dev/null @@ -1,19 +0,0 @@ -// This file only exists temporarily for validating the clang-format CI -// This file should be deleted when https://github.com/aiqm/torchani/pull/516 -// or https://github.com/aiqm/torchani/pull/521 is merged. - -#include -#include - -__global__ void print_from_gpu(void) { - printf("Hello World! from thread [%d,%d] \ - From device\n", - threadIdx.x, blockIdx.x); -} - -int main(void) { - printf("Hello World from host!\n"); - print_from_gpu<<<1, 1>>>(); - cudaDeviceSynchronize(); - return 0; -} diff --git a/torchani/neurochem/__init__.py b/torchani/neurochem/__init__.py index a2f25db43..a3aa45e45 100644 --- a/torchani/neurochem/__init__.py +++ b/torchani/neurochem/__init__.py @@ -9,7 +9,7 @@ import itertools import math import timeit -import collections +import collections.abc import sys from ..nn import ANIModel, Ensemble, Gaussian, Sequential from ..utils import EnergyShifter, ChemicalSymbolsToInts From 99df98c2acd61b2d3c893953d01f91c9e4b68e4e Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Fri, 6 Nov 2020 22:16:04 -0800 Subject: [PATCH 16/44] Rename pipelines so that they are better displayed (#526) * Rename pipelines so that they are better displayed * Update unittest.yml * Update clang-format.yml * Update clang-format.yml * Update README.md * Update runnable_submodules.yml * Update README.md --- .github/workflows/clang-format.yml | 2 +- .github/workflows/cuda.yml | 2 +- .github/workflows/deploy-docs.yml | 2 +- .github/workflows/deploy-pypi.yml | 2 +- .github/workflows/deploy-test-pypi.yml | 2 +- .github/workflows/docs.yml | 2 +- .github/workflows/flake8.yml | 2 +- .github/workflows/mypy.yml | 2 +- .github/workflows/runnable_submodules.yml | 4 ++-- .github/workflows/stable-torch.yml | 2 +- .github/workflows/tools.yml | 2 +- .github/workflows/unittest.yml | 4 ++-- README.md | 12 +++++++----- 13 files changed, 21 insertions(+), 19 deletions(-) diff --git a/.github/workflows/clang-format.yml b/.github/workflows/clang-format.yml index dbac85d15..42d316eeb 100644 --- a/.github/workflows/clang-format.yml +++ b/.github/workflows/clang-format.yml @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + clang-format: runs-on: ubuntu-latest diff --git a/.github/workflows/cuda.yml b/.github/workflows/cuda.yml index 782c9bfea..3716a35d3 100644 --- a/.github/workflows/cuda.yml +++ b/.github/workflows/cuda.yml @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + cuda: runs-on: ubuntu-latest strategy: diff --git a/.github/workflows/deploy-docs.yml b/.github/workflows/deploy-docs.yml index 8c7be792d..12b0110a1 100644 --- a/.github/workflows/deploy-docs.yml +++ b/.github/workflows/deploy-docs.yml @@ -5,7 +5,7 @@ on: types: [published] jobs: - build: + deploy-docs: runs-on: ubuntu-latest strategy: diff --git a/.github/workflows/deploy-pypi.yml b/.github/workflows/deploy-pypi.yml index 6ed26a9ba..3c396ce2b 100644 --- a/.github/workflows/deploy-pypi.yml +++ b/.github/workflows/deploy-pypi.yml @@ -5,7 +5,7 @@ on: types: [published] jobs: - build: + deploy-pypi: runs-on: ubuntu-latest strategy: diff --git a/.github/workflows/deploy-test-pypi.yml b/.github/workflows/deploy-test-pypi.yml index b71b91204..b787309b0 100644 --- a/.github/workflows/deploy-test-pypi.yml +++ b/.github/workflows/deploy-test-pypi.yml @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + deploy-test-pypi: runs-on: ubuntu-latest strategy: diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index 102fcbb07..c835a56d9 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + docs: runs-on: ubuntu-latest strategy: diff --git a/.github/workflows/flake8.yml b/.github/workflows/flake8.yml index f746cfa51..47ec95ee3 100644 --- a/.github/workflows/flake8.yml +++ b/.github/workflows/flake8.yml @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + flake8: runs-on: ubuntu-latest strategy: diff --git a/.github/workflows/mypy.yml b/.github/workflows/mypy.yml index 292321fa2..59869cbcc 100644 --- a/.github/workflows/mypy.yml +++ b/.github/workflows/mypy.yml @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + mypy: runs-on: ubuntu-latest strategy: diff --git a/.github/workflows/runnable_submodules.yml b/.github/workflows/runnable_submodules.yml index 785125168..f4d95b435 100644 --- a/.github/workflows/runnable_submodules.yml +++ b/.github/workflows/runnable_submodules.yml @@ -1,4 +1,4 @@ -name: runnable submodules +name: runnable-submodules on: pull_request: @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + runnable-submodules: runs-on: ubuntu-latest strategy: diff --git a/.github/workflows/stable-torch.yml b/.github/workflows/stable-torch.yml index 6c6c062c0..2a527f419 100644 --- a/.github/workflows/stable-torch.yml +++ b/.github/workflows/stable-torch.yml @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + stable-torch: runs-on: ubuntu-latest strategy: diff --git a/.github/workflows/tools.yml b/.github/workflows/tools.yml index cb8dbc676..af83ebba6 100644 --- a/.github/workflows/tools.yml +++ b/.github/workflows/tools.yml @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + tools: runs-on: ubuntu-latest strategy: diff --git a/.github/workflows/unittest.yml b/.github/workflows/unittest.yml index 057caeec3..be8e6fd40 100644 --- a/.github/workflows/unittest.yml +++ b/.github/workflows/unittest.yml @@ -1,4 +1,4 @@ -name: unit tests +name: unittests on: pull_request: @@ -9,7 +9,7 @@ on: - cron: '0 0 * * *' jobs: - build: + unittests: runs-on: ubuntu-latest strategy: diff --git a/README.md b/README.md index 250d1a2b9..a2a616936 100644 --- a/README.md +++ b/README.md @@ -7,14 +7,16 @@ Metrics: Checks: -[![Actions Status](https://github.com/aiqm/torchani/workflows/docs/badge.svg)](https://github.com/aiqm/torchani/actions) +[![CodeFactor](https://www.codefactor.io/repository/github/aiqm/torchani/badge/master)](https://www.codefactor.io/repository/github/aiqm/torchani/overview/master) +[![Total alerts](https://img.shields.io/lgtm/alerts/g/aiqm/torchani.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/aiqm/torchani/alerts/) [![Actions Status](https://github.com/aiqm/torchani/workflows/flake8/badge.svg)](https://github.com/aiqm/torchani/actions) +[![Actions Status](https://github.com/aiqm/torchani/workflows/clang-format/badge.svg)](https://github.com/aiqm/torchani/actions) [![Actions Status](https://github.com/aiqm/torchani/workflows/mypy/badge.svg)](https://github.com/aiqm/torchani/actions) -[![Actions Status](https://github.com/aiqm/torchani/workflows/runnable%20submodules/badge.svg)](https://github.com/aiqm/torchani/actions) +[![Actions Status](https://github.com/aiqm/torchani/workflows/unittests/badge.svg)](https://github.com/aiqm/torchani/actions) +[![Actions Status](https://github.com/aiqm/torchani/workflows/cuda/badge.svg)](https://github.com/aiqm/torchani/actions) +[![Actions Status](https://github.com/aiqm/torchani/workflows/docs/badge.svg)](https://github.com/aiqm/torchani/actions) +[![Actions Status](https://github.com/aiqm/torchani/workflows/runnable-submodules/badge.svg)](https://github.com/aiqm/torchani/actions) [![Actions Status](https://github.com/aiqm/torchani/workflows/tools/badge.svg)](https://github.com/aiqm/torchani/actions) -[![Actions Status](https://github.com/aiqm/torchani/workflows/unit%20tests/badge.svg)](https://github.com/aiqm/torchani/actions) -[![CodeFactor](https://www.codefactor.io/repository/github/aiqm/torchani/badge/master)](https://www.codefactor.io/repository/github/aiqm/torchani/overview/master) -[![Total alerts](https://img.shields.io/lgtm/alerts/g/aiqm/torchani.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/aiqm/torchani/alerts/) Deploy: From 0f8eb38fd85cef8fa174753ceca071d751384652 Mon Sep 17 00:00:00 2001 From: Richard Xue Date: Sat, 7 Nov 2020 15:33:11 -0500 Subject: [PATCH 17/44] Update cuda.yml (#528) --- .github/workflows/cuda.yml | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/.github/workflows/cuda.yml b/.github/workflows/cuda.yml index 3716a35d3..a34548928 100644 --- a/.github/workflows/cuda.yml +++ b/.github/workflows/cuda.yml @@ -5,6 +5,12 @@ on: push: branches: - master + paths: + - 'setup.py' + - 'torchani/cuaev/**' + - 'torchani/aev.py' + - 'ci/**' + - 'test/test_cuaev.py' schedule: - cron: '0 0 * * *' From 0b354c1d61444c76b734d913b39362faf344b261 Mon Sep 17 00:00:00 2001 From: Richard Xue Date: Wed, 11 Nov 2020 02:04:01 -0500 Subject: [PATCH 18/44] Update setup.py (#529) --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index ff53c0db1..3ddb9aec0 100644 --- a/setup.py +++ b/setup.py @@ -60,7 +60,7 @@ def cuda_extension(): pkg='torchani.cuaev._real_cuaev', sources=['torchani/cuaev/aev.cu'], include_dirs=maybe_download_cub(), - extra_compile_args={'nvcc': nvcc_args}, + extra_compile_args={'cxx': ['-std=c++14'], 'nvcc': nvcc_args}, optional=True) From dec9c0ebfc0fcf1f5b79ea8962abccff80a9854f Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Wed, 11 Nov 2020 00:48:04 -0800 Subject: [PATCH 19/44] Make CUDA extension TorchScript compatible (#527) * Make CUDA extension TorchScript compatible * save * save * fix * save * save * save * save * Update install_dependencies.sh * trigger ci * save * fix * save * save * save * save * try * fix * revert * save * save * mypy --- .gitignore | 1 - setup.py | 7 ++++--- tests/test_cuaev.py | 18 ++++++++---------- torchani/__init__.py | 13 +++++++++++-- torchani/cuaev/__init__.py | 13 ------------- torchani/cuaev/aev.cpp | 16 ++++++++++++++++ torchani/cuaev/aev.cu | 14 -------------- 7 files changed, 39 insertions(+), 43 deletions(-) delete mode 100644 torchani/cuaev/__init__.py create mode 100644 torchani/cuaev/aev.cpp delete mode 100644 torchani/cuaev/aev.cu diff --git a/.gitignore b/.gitignore index 21eb7eaf6..e81a57bab 100644 --- a/.gitignore +++ b/.gitignore @@ -1,7 +1,6 @@ *.prof __pycache__ /data -*.cpp a.out /test.py /.vscode diff --git a/setup.py b/setup.py index 3ddb9aec0..0c909abdd 100644 --- a/setup.py +++ b/setup.py @@ -1,4 +1,5 @@ import os +import glob import subprocess from setuptools import setup, find_packages from distutils import log @@ -56,9 +57,9 @@ def cuda_extension(): if cuda_version >= 11.1: nvcc_args.append("-gencode=arch=compute_86,code=sm_86") return CUDAExtension( - name='_real_cuaev', - pkg='torchani.cuaev._real_cuaev', - sources=['torchani/cuaev/aev.cu'], + name='torchani.cuaev', + pkg='torchani.cuaev', + sources=glob.glob('torchani/cuaev/*'), include_dirs=maybe_download_cub(), extra_compile_args={'cxx': ['-std=c++14'], 'nvcc': nvcc_args}, optional=True) diff --git a/tests/test_cuaev.py b/tests/test_cuaev.py index 11a8aa42c..4ef47cab2 100644 --- a/tests/test_cuaev.py +++ b/tests/test_cuaev.py @@ -6,20 +6,18 @@ 'There is no device to run this test') -@unittest.skipIf(torchani.cuaev.is_installed, "only valid when cuaev not installed") -class TestCUAEVNotInstalled(unittest.TestCase): - - def testCuComputeAEV(self): - self.assertRaisesRegex(RuntimeError, "cuaev is not installed", lambda: torchani.cuaev.cuComputeAEV()) - - -@unittest.skipIf(not torchani.cuaev.is_installed, "only valid when cuaev is installed") +@unittest.skipIf(not torchani.has_cuaev, "only valid when cuaev is installed") class TestCUAEV(unittest.TestCase): + def testJIT(self): + def f(coordinates, species, Rcr: float, Rca: float, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species: int): + return torch.ops.cuaev.cuComputeAEV(coordinates, species, Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species) + s = torch.jit.script(f) + self.assertIn("cuaev::cuComputeAEV", str(s.graph)) + @skipIfNoGPU def testHello(self): - # TODO: this should be removed when a real cuaev is merged - self.assertEqual("Hello World!!!", torchani.cuaev.cuComputeAEV()) + pass if __name__ == '__main__': diff --git a/torchani/__init__.py b/torchani/__init__.py index ed39c0430..813140f36 100644 --- a/torchani/__init__.py +++ b/torchani/__init__.py @@ -36,8 +36,17 @@ from . import neurochem from . import models from . import units -from . import cuaev from pkg_resources import get_distribution, DistributionNotFound +import warnings +import importlib_metadata + +has_cuaev = 'torchani.cuaev' in importlib_metadata.metadata(__package__).get_all('Provides') + +if has_cuaev: + # We need to import torchani.cuaev to tell PyTorch to initialize torch.ops.cuaev + from . import cuaev # type: ignore # noqa: F401 +else: + warnings.warn("cuaev not installed") try: __version__ = get_distribution(__name__).version @@ -46,7 +55,7 @@ pass __all__ = ['AEVComputer', 'EnergyShifter', 'ANIModel', 'Ensemble', 'SpeciesConverter', - 'utils', 'neurochem', 'models', 'units', 'cuaev'] + 'utils', 'neurochem', 'models', 'units', 'has_cuaev'] try: from . import ase # noqa: F401 diff --git a/torchani/cuaev/__init__.py b/torchani/cuaev/__init__.py deleted file mode 100644 index 3fb39c772..000000000 --- a/torchani/cuaev/__init__.py +++ /dev/null @@ -1,13 +0,0 @@ -import warnings -import importlib_metadata - -is_installed = 'torchani.cuaev' in importlib_metadata.metadata('torchani').get_all('Provides') - -if is_installed: - import _real_cuaev - cuComputeAEV = _real_cuaev.cuComputeAEV -else: - warnings.warn("cuaev not installed") - - def cuComputeAEV(*args, **kwargs): - raise RuntimeError("cuaev is not installed") diff --git a/torchani/cuaev/aev.cpp b/torchani/cuaev/aev.cpp new file mode 100644 index 000000000..12df04e80 --- /dev/null +++ b/torchani/cuaev/aev.cpp @@ -0,0 +1,16 @@ +#include + +template +torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, + double Rcr_, double Rca_, torch::Tensor EtaR_t, + torch::Tensor ShfR_t, torch::Tensor EtaA_t, + torch::Tensor Zeta_t, torch::Tensor ShfA_t, + torch::Tensor ShfZ_t, int64_t num_species_) { + ScalarRealT Rcr = Rcr_; + ScalarRealT Rca = Rca_; + int num_species = num_species_; +} + +TORCH_LIBRARY(cuaev, m) { m.def("cuComputeAEV", &cuComputeAEV); } + +PYBIND11_MODULE(TORCH_EXTENSION_NAME, m) {} diff --git a/torchani/cuaev/aev.cu b/torchani/cuaev/aev.cu deleted file mode 100644 index 78769dc6a..000000000 --- a/torchani/cuaev/aev.cu +++ /dev/null @@ -1,14 +0,0 @@ -#include -#include -#include - -__global__ void kernel() { printf("Hello World!"); } - -std::string say_hello() { - kernel<<<1, 1>>>(); - return "Hello World!!!"; -} - -PYBIND11_MODULE(TORCH_EXTENSION_NAME, m) { - m.def("cuComputeAEV", &say_hello, "Hello World"); -} From ea51fadb9f5215297ec07bcef22cf73e66755b3c Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Wed, 11 Nov 2020 09:04:36 -0800 Subject: [PATCH 20/44] Add mypy coverage (#530) --- .github/workflows/mypy.yml | 2 +- setup.py | 2 +- torchani/aev.py | 7 ++++--- torchani/nn.py | 7 ++++--- 4 files changed, 10 insertions(+), 8 deletions(-) diff --git a/.github/workflows/mypy.yml b/.github/workflows/mypy.yml index 59869cbcc..b55cb5b0b 100644 --- a/.github/workflows/mypy.yml +++ b/.github/workflows/mypy.yml @@ -28,4 +28,4 @@ jobs: pip install --upgrade pip pip install mypy - name: Type checking with mypy - run: mypy --no-site-packages --ignore-missing-imports torchani/{aev,nn,utils,models,ase}.py + run: mypy --ignore-missing-imports . diff --git a/setup.py b/setup.py index 0c909abdd..757e2dd23 100644 --- a/setup.py +++ b/setup.py @@ -10,7 +10,7 @@ sys.argv.remove('--cuaev') if not BUILD_CUAEV: - log.warn("Will not install cuaev") + log.warn("Will not install cuaev") # type: ignore with open("README.md", "r") as fh: long_description = fh.read() diff --git a/torchani/aev.py b/torchani/aev.py index 08e194c07..fb88d2787 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -102,9 +102,9 @@ def compute_shifts(cell: Tensor, pbc: Tensor, cutoff: float) -> Tensor: inv_distances = reciprocal_cell.norm(2, -1) num_repeats = torch.ceil(cutoff * inv_distances).to(torch.long) num_repeats = torch.where(pbc, num_repeats, num_repeats.new_zeros(())) - r1 = torch.arange(1, num_repeats[0] + 1, device=cell.device) - r2 = torch.arange(1, num_repeats[1] + 1, device=cell.device) - r3 = torch.arange(1, num_repeats[2] + 1, device=cell.device) + r1 = torch.arange(1, num_repeats[0].item() + 1, device=cell.device) + r2 = torch.arange(1, num_repeats[1].item() + 1, device=cell.device) + r3 = torch.arange(1, num_repeats[2].item() + 1, device=cell.device) o = torch.zeros(1, dtype=torch.long, device=cell.device) return torch.cat([ torch.cartesian_prod(r1, r2, r3), @@ -348,6 +348,7 @@ class AEVComputer(torch.nn.Module): angular_length: Final[int] aev_length: Final[int] sizes: Final[Tuple[int, int, int, int, int]] + triu_index: Tensor def __init__(self, Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species): super().__init__() diff --git a/torchani/nn.py b/torchani/nn.py index c40bb972d..4acb51d90 100644 --- a/torchani/nn.py +++ b/torchani/nn.py @@ -51,7 +51,7 @@ def ensureOrderedDict(modules): def __init__(self, modules): super(ANIModel, self).__init__(self.ensureOrderedDict(modules)) - def forward(self, species_aev: Tuple[Tensor, Tensor], + def forward(self, species_aev: Tuple[Tensor, Tensor], # type: ignore cell: Optional[Tensor] = None, pbc: Optional[Tensor] = None) -> SpeciesEnergies: species, aev = species_aev @@ -79,7 +79,7 @@ def __init__(self, modules): super().__init__(modules) self.size = len(modules) - def forward(self, species_input: Tuple[Tensor, Tensor], + def forward(self, species_input: Tuple[Tensor, Tensor], # type: ignore cell: Optional[Tensor] = None, pbc: Optional[Tensor] = None) -> SpeciesEnergies: sum_ = 0 @@ -95,7 +95,7 @@ class Sequential(torch.nn.ModuleList): def __init__(self, *modules): super(Sequential, self).__init__(modules) - def forward(self, input_: Tuple[Tensor, Tensor], + def forward(self, input_: Tuple[Tensor, Tensor], # type: ignore cell: Optional[Tensor] = None, pbc: Optional[Tensor] = None): for module in self: @@ -121,6 +121,7 @@ class SpeciesConverter(torch.nn.Module): sequence of all supported species, in order (it is recommended to order according to atomic number). """ + conv_tensor: Tensor def __init__(self, species): super().__init__() From bd9d888a1ba92e2af7a4689880c2a42528618903 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 17:27:34 -0800 Subject: [PATCH 21/44] Use PyTorch autograd's hessian (#532) * Use PyTorch autograd's hessian * fix test * save * clean * save * save * drop hessian from jit example --- docs/api.rst | 1 - examples/jit.py | 22 +++++++---------- examples/vibration_analysis.py | 14 ++++------- tests/test_utils.py | 4 ---- tests/test_vibrational.py | 3 +-- torchani/utils.py | 44 ++++------------------------------ 6 files changed, 17 insertions(+), 71 deletions(-) diff --git a/docs/api.rst b/docs/api.rst index a69a656c7..f2c147089 100644 --- a/docs/api.rst +++ b/docs/api.rst @@ -41,7 +41,6 @@ Utilities .. autofunction:: torchani.utils.map2central .. autoclass:: torchani.utils.ChemicalSymbolsToInts :members: -.. autofunction:: torchani.utils.hessian .. autofunction:: torchani.utils.vibrational_analysis .. autofunction:: torchani.utils.get_atomic_masses diff --git a/examples/jit.py b/examples/jit.py index ce2a7fd77..bbf9b6cad 100644 --- a/examples/jit.py +++ b/examples/jit.py @@ -69,7 +69,7 @@ # # - uses double as dtype instead of float # - don't care about periodic boundary condition -# - in addition to energies, allow returnsing optionally forces, and hessians +# - in addition to energies, allow returning optionally forces # - when indexing atom species, use its index in the periodic table instead of 0, 1, 2, 3, ... # # you could do the following: @@ -81,34 +81,28 @@ def __init__(self): # self.model = torchani.models.ANI1x(periodic_table_index=True)[0].double() # self.model = torchani.models.ANI1ccx(periodic_table_index=True).double() - def forward(self, species: Tensor, coordinates: Tensor, return_forces: bool = False, - return_hessians: bool = False) -> Tuple[Tensor, Optional[Tensor], Optional[Tensor]]: - if return_forces or return_hessians: + def forward(self, species: Tensor, coordinates: Tensor, return_forces: bool = False) -> Tuple[Tensor, Optional[Tensor]]: + if return_forces: coordinates.requires_grad_(True) energies = self.model((species, coordinates)).energies forces: Optional[Tensor] = None # noqa: E701 - hessians: Optional[Tensor] = None - if return_forces or return_hessians: - grad = torch.autograd.grad([energies.sum()], [coordinates], create_graph=return_hessians)[0] + if return_forces: + grad = torch.autograd.grad([energies.sum()], [coordinates])[0] assert grad is not None forces = -grad - if return_hessians: - hessians = torchani.utils.hessian(coordinates, forces=forces) - return energies, forces, hessians + return energies, forces custom_model = CustomModule() compiled_custom_model = torch.jit.script(custom_model) torch.jit.save(compiled_custom_model, 'compiled_custom_model.pt') loaded_compiled_custom_model = torch.jit.load('compiled_custom_model.pt') -energies, forces, hessians = custom_model(species, coordinates, True, True) -energies_jit, forces_jit, hessians_jit = loaded_compiled_custom_model(species, coordinates, True, True) +energies, forces = custom_model(species, coordinates, True) +energies_jit, forces_jit = loaded_compiled_custom_model(species, coordinates, True) print('Energy, eager mode vs loaded jit:', energies.item(), energies_jit.item()) print() print('Force, eager mode vs loaded jit:\n', forces.squeeze(0), '\n', forces_jit.squeeze(0)) print() -torch.set_printoptions(sci_mode=False, linewidth=1000) -print('Hessian, eager mode vs loaded jit:\n', hessians.squeeze(0), '\n', hessians_jit.squeeze(0)) diff --git a/examples/vibration_analysis.py b/examples/vibration_analysis.py index 0b41af8ce..7df98ab51 100644 --- a/examples/vibration_analysis.py +++ b/examples/vibration_analysis.py @@ -47,18 +47,12 @@ masses = torchani.utils.get_atomic_masses(species) ############################################################################### -# To do vibration analysis, we first need to generate a graph that computes -# energies from species and coordinates. The code to generate a graph of energy -# is the same as the code to compute energy: -energies = model((species, coordinates)).energies +# We can use :func:`torch.autograd.functional.hessian` to compute hessian: +hessian = torch.autograd.functional.hessian(lambda x: model((species, x)).energies, coordinates) ############################################################################### -# We can now use the energy graph to compute analytical Hessian matrix: -hessian = torchani.utils.hessian(coordinates, energies=energies) - -############################################################################### -# The Hessian matrix should have shape `(1, 9, 9)`, where 1 means there is only -# one molecule to compute, 9 means `3 atoms * 3D space = 9 degree of freedom`. +# The Hessian matrix should have shape `(1, 3, 3, 1, 3, 3)`, where 1 means there +# is only one molecule to compute, 3 means 3 atoms and 3D space. print(hessian.shape) ############################################################################### diff --git a/tests/test_utils.py b/tests/test_utils.py index 188de67e0..406bf0b55 100644 --- a/tests/test_utils.py +++ b/tests/test_utils.py @@ -1,5 +1,4 @@ import unittest -import torch import torchani @@ -10,9 +9,6 @@ def testChemicalSymbolsToInts(self): self.assertEqual(len(str2i), 6) self.assertListEqual(str2i('BACCC').tolist(), [1, 0, 2, 2, 2]) - def testHessianJIT(self): - torch.jit.script(torchani.utils.hessian) - if __name__ == '__main__': unittest.main() diff --git a/tests/test_vibrational.py b/tests/test_vibrational.py index c0f7f28a5..ab69fff5e 100644 --- a/tests/test_vibrational.py +++ b/tests/test_vibrational.py @@ -39,8 +39,7 @@ def testVibrationalWavenumbers(self): # compute vibrational by torchani species = model.species_to_tensor(molecule.get_chemical_symbols()).unsqueeze(0) coordinates = torch.from_numpy(molecule.get_positions()).unsqueeze(0).requires_grad_(True) - _, energies = model((species, coordinates)) - hessian = torchani.utils.hessian(coordinates, energies=energies) + hessian = torch.autograd.functional.hessian(lambda x: model((species, x)).energies, coordinates) freq2, modes2, _, _ = torchani.utils.vibrational_analysis(masses[species], hessian) freq2 = freq2[6:].float() modes2 = modes2[6:] diff --git a/torchani/utils.py b/torchani/utils.py index f8a0aa089..e4fc49a56 100644 --- a/torchani/utils.py +++ b/torchani/utils.py @@ -241,43 +241,6 @@ def __len__(self): return len(self.rev_species) -def _get_derivatives_not_none(x: Tensor, y: Tensor, retain_graph: Optional[bool] = None, create_graph: bool = False) -> Tensor: - ret = torch.autograd.grad([y.sum()], [x], retain_graph=retain_graph, create_graph=create_graph)[0] - assert ret is not None - return ret - - -def hessian(coordinates: Tensor, energies: Optional[Tensor] = None, forces: Optional[Tensor] = None) -> Tensor: - """Compute analytical hessian from the energy graph or force graph. - - Arguments: - coordinates (:class:`torch.Tensor`): Tensor of shape `(molecules, atoms, 3)` - energies (:class:`torch.Tensor`): Tensor of shape `(molecules,)`, if specified, - then `forces` must be `None`. This energies must be computed from - `coordinates` in a graph. - forces (:class:`torch.Tensor`): Tensor of shape `(molecules, atoms, 3)`, if specified, - then `energies` must be `None`. This forces must be computed from - `coordinates` in a graph. - - Returns: - :class:`torch.Tensor`: Tensor of shape `(molecules, 3A, 3A)` where A is the number of - atoms in each molecule - """ - if energies is None and forces is None: - raise ValueError('Energies or forces must be specified') - if energies is not None and forces is not None: - raise ValueError('Energies or forces can not be specified at the same time') - if forces is None: - assert energies is not None - forces = -_get_derivatives_not_none(coordinates, energies, create_graph=True) - flattened_force = forces.flatten(start_dim=1) - force_components = flattened_force.unbind(dim=1) - return -torch.stack([ - _get_derivatives_not_none(coordinates, f, retain_graph=True).flatten(start_dim=1) - for f in force_components - ], dim=1) - - class FreqsModes(NamedTuple): freqs: Tensor modes: Tensor @@ -317,6 +280,8 @@ def vibrational_analysis(masses, hessian, mode_type='MDU', unit='cm^-1'): raise ValueError('Only meV and cm^-1 are supported right now') assert hessian.shape[0] == 1, 'Currently only supporting computing one molecule a time' + degree_of_freedom = hessian.shape[1] * hessian.shape[2] + hessian = hessian.reshape(1, degree_of_freedom, degree_of_freedom) # Solving the eigenvalue problem: Hq = w^2 * T q # where H is the Hessian matrix, q is the normal coordinates, # T = diag(m1, m1, m1, m2, m2, m2, ....) is the mass @@ -423,6 +388,5 @@ def get_atomic_masses(species): """.strip().split() -__all__ = ['pad_atomic_properties', 'present_species', 'hessian', - 'vibrational_analysis', 'strip_redundant_padding', - 'ChemicalSymbolsToInts', 'get_atomic_masses'] +__all__ = ['pad_atomic_properties', 'present_species', 'vibrational_analysis', + 'strip_redundant_padding', 'ChemicalSymbolsToInts', 'get_atomic_masses'] From a07d9c91ff2129362c139c67c56de688846bbf24 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 20:43:18 -0800 Subject: [PATCH 22/44] delete old commented code (#7) (#536) Co-authored-by: Ignacio Pickering --- torchani/utils.py | 1 - 1 file changed, 1 deletion(-) diff --git a/torchani/utils.py b/torchani/utils.py index e4fc49a56..875fcbd3a 100644 --- a/torchani/utils.py +++ b/torchani/utils.py @@ -71,7 +71,6 @@ def pad_atomic_properties(properties, padding_values=defaultdict(lambda: 0.0, sp return output -# @torch.jit.script def present_species(species): """Given a vector of species of atoms, compute the unique species present. From 648c970ecc19df3a51e52e7c7eb53d980d849da1 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 20:57:14 -0800 Subject: [PATCH 23/44] Faster tests (#8) (#537) * modifications to make tests faster * Now ani1x is not loaded for any aev_computer necessary * flake* * Avoid test warnings by loading from json and setting initial velocities to a small number * Avoid loading from cif in ManualMirror and Repeat also * Add comments to clarify test_energies and delete unused variable * Fix inaccurate comment * Delete unused variable in test_ensemble * Add comments and clarifications to test_ase * flake8 Co-authored-by: Ignacio Pickering --- tests/common_aev_test.py | 7 +++-- tests/test_aev.py | 24 ++++++++------- tests/test_aev_nist.py | 4 ++- tests/test_ase.py | 29 +++++++++++++++---- tests/test_data.py | 10 +++---- tests/test_energies.py | 8 +++-- tests/test_ensemble.py | 1 - tests/test_jit_builtin_models.py | 7 +++-- .../others/Benzene.json | 11 +++++++ 9 files changed, 69 insertions(+), 32 deletions(-) create mode 100644 tools/generate-unit-test-expect/others/Benzene.json diff --git a/tests/common_aev_test.py b/tests/common_aev_test.py index f55d6ee70..a4b1be4ec 100644 --- a/tests/common_aev_test.py +++ b/tests/common_aev_test.py @@ -1,6 +1,7 @@ import unittest import torch import torchani +import os tolerance = 1e-5 @@ -8,8 +9,10 @@ class _TestAEVBase(unittest.TestCase): def setUp(self): - ani1x = torchani.models.ANI1x() - self.aev_computer = ani1x.aev_computer + path = os.path.dirname(os.path.realpath(__file__)) + const_file = os.path.join(path, '../torchani/resources/ani-1x_8x/rHCNO-5.2R_16-3.5A_a4-8.params') # noqa: E501 + consts = torchani.neurochem.Constants(const_file) + self.aev_computer = torchani.AEVComputer(**consts) self.radial_length = self.aev_computer.radial_length self.debug = False diff --git a/tests/test_aev.py b/tests/test_aev.py index 78dc35691..9a134557f 100644 --- a/tests/test_aev.py +++ b/tests/test_aev.py @@ -12,6 +12,7 @@ path = os.path.dirname(os.path.realpath(__file__)) +const_file = os.path.join(path, '../torchani/resources/ani-1x_8x/rHCNO-5.2R_16-3.5A_a4-8.params') # noqa: E501 N = 97 @@ -21,10 +22,10 @@ class TestIsolated(unittest.TestCase): # this can throw an IndexError for large distances or lone atoms def setUp(self): self.device = torch.device('cuda' if torch.cuda.is_available() else 'cpu') - ani1x = torchani.models.ANI1x().to(self.device) - self.aev_computer = ani1x.aev_computer - self.species_to_tensor = ani1x.species_to_tensor - self.rcr = ani1x.aev_computer.Rcr + consts = torchani.neurochem.Constants(const_file) + self.aev_computer = torchani.AEVComputer(**consts).to(self.device) + self.species_to_tensor = consts.species_to_tensor + self.rcr = self.aev_computer.Rcr self.rca = self.aev_computer.Rca def testCO2(self): @@ -129,8 +130,8 @@ def setUp(self): class TestPBCSeeEachOther(unittest.TestCase): def setUp(self): - self.ani1x = torchani.models.ANI1x() - self.aev_computer = self.ani1x.aev_computer.to(torch.double) + consts = torchani.neurochem.Constants(const_file) + self.aev_computer = torchani.AEVComputer(**consts).to(torch.double) def testTranslationalInvariancePBC(self): coordinates = torch.tensor( @@ -247,8 +248,9 @@ def setUp(self): self.pbc = torch.ones(3, dtype=torch.bool) self.v1, self.v2, self.v3 = self.cell self.center_coordinates = self.coordinates + 0.5 * (self.v1 + self.v2 + self.v3) - ani1x = torchani.models.ANI1x() - self.aev_computer = ani1x.aev_computer.to(torch.double) + consts = torchani.neurochem.Constants(const_file) + self.aev_computer = torchani.AEVComputer(**consts).to(torch.double) + _, self.aev = self.aev_computer((self.species, self.center_coordinates), cell=self.cell, pbc=self.pbc) def assertInCell(self, coordinates): @@ -279,9 +281,9 @@ def testCornerSurfaceAndEdge(self): class TestAEVOnBenzenePBC(unittest.TestCase): def setUp(self): - ani1x = torchani.models.ANI1x() - self.aev_computer = ani1x.aev_computer - filename = os.path.join(path, '../tools/generate-unit-test-expect/others/Benzene.cif') + consts = torchani.neurochem.Constants(const_file) + self.aev_computer = torchani.AEVComputer(**consts) + filename = os.path.join(path, '../tools/generate-unit-test-expect/others/Benzene.json') benzene = ase.io.read(filename) self.cell = torch.tensor(benzene.get_cell(complete=True)).float() self.pbc = torch.tensor(benzene.get_pbc(), dtype=torch.bool) diff --git a/tests/test_aev_nist.py b/tests/test_aev_nist.py index bc422d7dd..4a2865bbd 100644 --- a/tests/test_aev_nist.py +++ b/tests/test_aev_nist.py @@ -13,7 +13,9 @@ def testNIST(self): datafile = os.path.join(path, 'test_data/NIST/all') with open(datafile, 'rb') as f: data = pickle.load(f) - for coordinates, species, radial, angular, _, _ in data: + # only use first 100 data points to make test take an + # acceptable time + for coordinates, species, radial, angular, _, _ in data[:100]: coordinates = torch.from_numpy(coordinates).to(torch.float) species = torch.from_numpy(species) radial = torch.from_numpy(radial).to(torch.float) diff --git a/tests/test_ase.py b/tests/test_ase.py index ea5491a32..23ffe56ce 100644 --- a/tests/test_ase.py +++ b/tests/test_ase.py @@ -4,13 +4,13 @@ from ase import units from ase.io import read from ase.calculators.test import numeric_force +import numpy as np import torch import torchani import unittest import os path = os.path.dirname(os.path.realpath(__file__)) -tol = 5e-5 def get_numeric_force(atoms, eps): @@ -27,6 +27,10 @@ def setUp(self): self.model = torchani.models.ANI1x(model_index=0).double() def testWithNumericalForceWithPBCEnabled(self): + # Run a Langevin thermostat dynamic for 100 steps and after the dynamic + # check once that the numerical and analytical force agree to a given + # relative tolerance + relative_tolerance = 0.1 atoms = Diamond(symbol="C", pbc=True) calculator = self.model.ase() atoms.set_calculator(calculator) @@ -37,11 +41,21 @@ def testWithNumericalForceWithPBCEnabled(self): df = (f - fn).abs().max() avgf = f.abs().mean() if avgf > 0: - self.assertLess(df / avgf, 0.1) + self.assertLess(df / avgf, relative_tolerance) def testWithNumericalStressWithPBCEnabled(self): - filename = os.path.join(path, '../tools/generate-unit-test-expect/others/Benzene.cif') + # Run NPT dynamics for some steps and periodically check that the + # numerical and analytical stresses agree up to a given + # absolute difference + tolerance = 1e-5 + filename = os.path.join(path, '../tools/generate-unit-test-expect/others/Benzene.json') benzene = read(filename) + # set velocities to a very small value to avoid division by zero + # warning due to initial zero temperature. + # + # Note that there are 4 benzene molecules, thus, 48 atoms in + # Benzene.json + benzene.set_velocities(np.full((48, 3), 1e-15)) calculator = self.model.ase() benzene.set_calculator(calculator) dyn = NPTBerendsen(benzene, timestep=0.1 * units.fs, @@ -53,12 +67,15 @@ def test_stress(): stress = benzene.get_stress() numerical_stress = calculator.calculate_numerical_stress(benzene) diff = torch.from_numpy(stress - numerical_stress).abs().max().item() - self.assertLess(diff, tol) - dyn.attach(test_stress, interval=30) - dyn.run(120) + self.assertLess(diff, tolerance) + dyn.attach(test_stress, interval=5) + dyn.run(20) class TestASEWithPTI(unittest.TestCase): + # Tests that the values obtained by wrapping a BuiltinModel or + # BuiltinEnsemble with a calculator are the same with and without + # periodic_table_index def setUp(self): self.model_pti = torchani.models.ANI1x(periodic_table_index=True).double() diff --git a/tests/test_data.py b/tests/test_data.py index fde3c3c7d..4c7b29333 100644 --- a/tests/test_data.py +++ b/tests/test_data.py @@ -6,15 +6,13 @@ path = os.path.dirname(os.path.realpath(__file__)) dataset_path = os.path.join(path, '../dataset/ani-1x/sample.h5') batch_size = 256 -ani1x = torchani.models.ANI1x() -sae_dict = ani1x.sae_dict -aev_computer = ani1x.aev_computer +ani1x_sae_dict = {'H': -0.60095298, 'C': -38.08316124, 'N': -54.7077577, 'O': -75.19446356} class TestData(unittest.TestCase): def testTensorShape(self): - ds = torchani.data.load(dataset_path).subtract_self_energies(sae_dict).species_to_indices().shuffle().collate(batch_size).cache() + ds = torchani.data.load(dataset_path).subtract_self_energies(ani1x_sae_dict).species_to_indices().shuffle().collate(batch_size).cache() for d in ds: species = d['species'] coordinates = d['coordinates'] @@ -28,7 +26,7 @@ def testTensorShape(self): self.assertEqual(coordinates.shape[0], energies.shape[0]) def testNoUnnecessaryPadding(self): - ds = torchani.data.load(dataset_path).subtract_self_energies(sae_dict).species_to_indices().shuffle().collate(batch_size).cache() + ds = torchani.data.load(dataset_path).subtract_self_energies(ani1x_sae_dict).species_to_indices().shuffle().collate(batch_size).cache() for d in ds: species = d['species'] non_padding = (species >= 0)[:, -1].nonzero() @@ -44,7 +42,7 @@ def testReEnter(self): entered = True self.assertTrue(entered) - ds = ds.subtract_self_energies(sae_dict) + ds = ds.subtract_self_energies(ani1x_sae_dict) entered = False for d in ds: entered = True diff --git a/tests/test_energies.py b/tests/test_energies.py index 4285b39ea..def79e194 100644 --- a/tests/test_energies.py +++ b/tests/test_energies.py @@ -10,6 +10,8 @@ class TestEnergies(unittest.TestCase): + # tests the predicions for a torchani.nn.Sequential(AEVComputer(), + # ANIModel(), EnergyShifter()) against precomputed values def setUp(self): self.tolerance = 5e-5 @@ -17,7 +19,6 @@ def setUp(self): self.aev_computer = model.aev_computer self.nnp = model.neural_networks self.energy_shifter = model.energy_shifter - self.nn = torchani.nn.Sequential(self.nnp, self.energy_shifter) self.model = torchani.nn.Sequential(self.aev_computer, self.nnp, self.energy_shifter) def testIsomers(self): @@ -54,24 +55,25 @@ def testPadding(self): class TestEnergiesEnergyShifterJIT(TestEnergies): + # only JIT compile the energy shifter and repeat all tests def setUp(self): super().setUp() self.energy_shifter = torch.jit.script(self.energy_shifter) - self.nn = torchani.nn.Sequential(self.nnp, self.energy_shifter) self.model = torchani.nn.Sequential(self.aev_computer, self.nnp, self.energy_shifter) class TestEnergiesANIModelJIT(TestEnergies): + # only JIT compile the ANI nnp ANIModel and repeat all tests def setUp(self): super().setUp() self.nnp = torch.jit.script(self.nnp) - self.nn = torchani.nn.Sequential(self.nnp, self.energy_shifter) self.model = torchani.nn.Sequential(self.aev_computer, self.nnp, self.energy_shifter) class TestEnergiesJIT(TestEnergies): + # JIT compile the whole model and repeat all tests def setUp(self): super().setUp() diff --git a/tests/test_ensemble.py b/tests/test_ensemble.py index 683ee81b8..9b90f8869 100644 --- a/tests/test_ensemble.py +++ b/tests/test_ensemble.py @@ -12,7 +12,6 @@ class TestEnsemble(unittest.TestCase): def setUp(self): self.tol = 1e-5 - self.conformations = 20 ani1x = torchani.models.ANI1x() self.aev_computer = ani1x.aev_computer self.model_iterator = ani1x.neural_networks diff --git a/tests/test_jit_builtin_models.py b/tests/test_jit_builtin_models.py index 3fbc0d398..614903db2 100644 --- a/tests/test_jit_builtin_models.py +++ b/tests/test_jit_builtin_models.py @@ -9,10 +9,13 @@ class TestBuiltinModelsJIT(unittest.TestCase): + # Tests if JIT compiled models have the same output energies + # as eager (non JIT) models def setUp(self): - self.ani1ccx = torchani.models.ANI1ccx() - self.ds = torchani.data.load(dspath).subtract_self_energies(self.ani1ccx.sae_dict).species_to_indices().shuffle().collate(256).cache() + # in general self energies should be subtracted, and shuffle should be + # performed, but for these tests this is not important + self.ds = torchani.data.load(dspath).species_to_indices().collate(256).cache() def _test_model(self, model): properties = next(iter(self.ds)) diff --git a/tools/generate-unit-test-expect/others/Benzene.json b/tools/generate-unit-test-expect/others/Benzene.json new file mode 100644 index 000000000..ee79f7f46 --- /dev/null +++ b/tools/generate-unit-test-expect/others/Benzene.json @@ -0,0 +1,11 @@ +{"1": { + "cell": {"array": {"__ndarray__": [[3, 3], "float64", [7.287, 0.0, 0.0, 0.0, 9.2, 0.0, 0.0, 0.0, 6.688]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "__ase_objtype__": "cell"}, + "ctime": 20.492114349528013, + "mtime": 20.492114349528013, + "numbers": {"__ndarray__": [[48], "int64", [6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1]]}, + "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, + "positions": {"__ndarray__": [[48, 3], "float64", [6.8956881, 1.3109999999999997, 0.0648736, 4.034811899999999, 7.888999999999999, 3.4088736, 0.3913119, 5.911, 3.2791264, 3.2521881, 3.289, 6.623126399999999, 0.3913119, 7.888999999999999, 6.623126399999999, 3.2521881, 1.3109999999999997, 3.2791264, 6.8956881, 3.289, 3.4088736, 4.034811899999999, 5.911, 0.0648736, 6.667605, 2.2632, 0.227392, 4.262894999999999, 6.9368, 3.571392, 0.619395, 6.863199999999999, 3.116608, 3.024105, 2.3367999999999998, 6.460608, 0.619395, 6.9368, 6.460608, 3.024105, 2.2632, 3.116608, 6.667605, 2.3367999999999998, 3.571392, 4.262894999999999, 6.863199999999999, 0.227392, 0.612108, 0.85008, 0.9182624, 3.031392, 8.34992, 4.2622624, 6.674892, 5.45008, 2.4257376, 4.255608, 3.74992, 5.7697376, 6.674892, 8.34992, 5.7697376, 4.255608, 0.85008, 2.4257376, 0.612108, 3.74992, 4.2622624, 3.031392, 5.45008, 0.9182624, 1.02018, 1.4351999999999998, 1.464672, 2.62332, 7.764799999999999, 4.808672, 6.26682, 6.0352, 1.879328, 4.66368, 3.1647999999999996, 5.2233279999999995, 6.26682, 7.764799999999999, 5.2233279999999995, 4.66368, 1.4351999999999998, 1.879328, 1.02018, 3.1647999999999996, 4.808672, 2.62332, 6.0352, 1.464672, 6.3083559000000005, 0.47931999999999997, 5.862032, 4.6221441, 8.72068, 2.518032, 0.9786441, 5.07932, 4.169967999999999, 2.6648559, 4.12068, 0.8259679999999999, 0.9786441, 8.72068, 0.8259679999999999, 2.6648559, 0.47931999999999997, 4.169967999999999, 6.3083559000000005, 4.12068, 2.518032, 4.6221441, 5.07932, 5.862032, 5.68386, 0.736, 5.323648, 5.24664, 8.464, 1.9796480000000003, 1.60314, 5.335999999999999, 4.708352, 2.04036, 3.8639999999999994, 1.3643519999999998, 1.60314, 8.464, 1.3643519999999998, 2.04036, 0.736, 4.708352, 5.68386, 3.8639999999999994, 1.9796480000000003, 5.24664, 5.335999999999999, 5.323648]]}, + "unique_id": "518b9a7c9d2506abec880303a9cf7ce8", + "user": "ignacio"}, +"ids": [1], +"nextid": 2} From 25bd59fbefb53be6375ccf292bf33c5f92064a25 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 20:57:41 -0800 Subject: [PATCH 24/44] Using the lalr parser loads networks x2 faster (#9) (#538) Co-authored-by: Ignacio Pickering --- torchani/neurochem/__init__.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/torchani/neurochem/__init__.py b/torchani/neurochem/__init__.py index a3aa45e45..001575e45 100644 --- a/torchani/neurochem/__init__.py +++ b/torchani/neurochem/__init__.py @@ -147,7 +147,7 @@ def parse_nnf(nnf_file): %import common.CNAME %import common.WS %ignore WS - ''') + ''', parser='lalr') tree = parser.parse(nnf_file) # execute parse tree @@ -362,7 +362,7 @@ def _parse(self, txt): %import common.WS %ignore WS %ignore /!.*/ - ''') # noqa: E501 + ''', parser='lalr') # noqa: E501 tree = parser.parse(txt) class TreeExec(lark.Transformer): From 2e5032a41f534e180327d5e613b44a3e039ec461 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 20:57:54 -0800 Subject: [PATCH 25/44] Small modifications in code and comments to clarify (#11) (#539) Co-authored-by: Ignacio Pickering --- torchani/aev.py | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/torchani/aev.py b/torchani/aev.py index fb88d2787..5d8ae646c 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -36,17 +36,17 @@ def radial_terms(Rcr: float, EtaR: Tensor, ShfR: Tensor, distances: Tensor) -> T .. _ANI paper: http://pubs.rsc.org/en/Content/ArticleLanding/2017/SC/C6SC05720A#!divAbstract """ - distances = distances.unsqueeze(-1).unsqueeze(-1) + distances = distances.view(-1, 1, 1) fc = cutoff_cosine(distances, Rcr) # Note that in the equation in the paper there is no 0.25 # coefficient, but in NeuroChem there is such a coefficient. # We choose to be consistent with NeuroChem instead of the paper here. ret = 0.25 * torch.exp(-EtaR * (distances - ShfR)**2) * fc - # At this point, ret now have shape - # (conformations, atoms, N, ?, ?) where ? depend on constants. - # We then should flat the last 2 dimensions to view the subAEV as one - # dimension vector - return ret.flatten(start_dim=-2) + # At this point, ret now has shape + # (conformations x atoms, ?, ?) where ? depend on constants. + # We then should flat the last 2 dimensions to view the subAEV as a two + # dimensional tensor (onnx doesn't support negative indices in flatten) + return ret.flatten(start_dim=1) def angular_terms(Rca: float, ShfZ: Tensor, EtaA: Tensor, Zeta: Tensor, @@ -63,7 +63,7 @@ def angular_terms(Rca: float, ShfZ: Tensor, EtaA: Tensor, Zeta: Tensor, .. _ANI paper: http://pubs.rsc.org/en/Content/ArticleLanding/2017/SC/C6SC05720A#!divAbstract """ - vectors12 = vectors12.unsqueeze(-1).unsqueeze(-1).unsqueeze(-1).unsqueeze(-1) + vectors12 = vectors12.view(2, -1, 3, 1, 1, 1, 1) distances12 = vectors12.norm(2, dim=-5) cos_angles = vectors12.prod(0).sum(1) / distances12.prod(0) @@ -74,11 +74,11 @@ def angular_terms(Rca: float, ShfZ: Tensor, EtaA: Tensor, Zeta: Tensor, factor1 = ((1 + torch.cos(angles - ShfZ)) / 2) ** Zeta factor2 = torch.exp(-EtaA * (distances12.sum(0) / 2 - ShfA) ** 2) ret = 2 * factor1 * factor2 * fcj12.prod(0) - # At this point, ret now have shape - # (conformations, atoms, N, ?, ?, ?, ?) where ? depend on constants. - # We then should flat the last 4 dimensions to view the subAEV as one - # dimension vector - return ret.flatten(start_dim=-4) + # At this point, ret now has shape + # (conformations x atoms, ?, ?, ?, ?) where ? depend on constants. + # We then should flat the last 4 dimensions to view the subAEV as a two + # dimensional tensor (onnx doesn't support negative indices in flatten) + return ret.flatten(start_dim=1) def compute_shifts(cell: Tensor, pbc: Tensor, cutoff: float) -> Tensor: From 86ac402c5b80195962272d1b6dbfb0547adf818f Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 20:58:16 -0800 Subject: [PATCH 26/44] delete all python2 style super calls (#14) (#540) * delete all python2 style super calls * flake8 Co-authored-by: Ignacio Pickering --- torchani/ase.py | 4 ++-- torchani/models.py | 13 ++++--------- torchani/nn.py | 4 ++-- torchani/utils.py | 2 +- 4 files changed, 9 insertions(+), 14 deletions(-) diff --git a/torchani/ase.py b/torchani/ase.py index 5ebc0c8a5..c28ba8f77 100644 --- a/torchani/ase.py +++ b/torchani/ase.py @@ -27,7 +27,7 @@ class Calculator(ase.calculators.calculator.Calculator): implemented_properties = ['energy', 'forces', 'stress', 'free_energy'] def __init__(self, species, model, overwrite=False): - super(Calculator, self).__init__() + super().__init__() self.species_to_tensor = utils.ChemicalSymbolsToInts(species) self.model = model self.overwrite = overwrite @@ -46,7 +46,7 @@ def __init__(self, species, model, overwrite=False): def calculate(self, atoms=None, properties=['energy'], system_changes=ase.calculators.calculator.all_changes): - super(Calculator, self).calculate(atoms, properties, system_changes) + super().calculate(atoms, properties, system_changes) cell = torch.tensor(self.atoms.get_cell(complete=True), dtype=self.dtype, device=self.device) pbc = torch.tensor(self.atoms.get_pbc(), dtype=torch.bool, diff --git a/torchani/models.py b/torchani/models.py index 8ed89ad6a..734c362aa 100644 --- a/torchani/models.py +++ b/torchani/models.py @@ -45,7 +45,7 @@ class BuiltinModel(torch.nn.Module): r"""Private template for the builtin ANI models """ def __init__(self, species_converter, aev_computer, neural_networks, energy_shifter, species_to_tensor, consts, sae_dict, periodic_table_index): - super(BuiltinModel, self).__init__() + super().__init__() self.species_converter = species_converter self.aev_computer = aev_computer self.neural_networks = neural_networks @@ -221,14 +221,9 @@ class BuiltinEnsemble(BuiltinModel): def __init__(self, species_converter, aev_computer, neural_networks, energy_shifter, species_to_tensor, consts, sae_dict, periodic_table_index): - super(BuiltinEnsemble, self).__init__(species_converter, - aev_computer, - neural_networks, - energy_shifter, - species_to_tensor, - consts, - sae_dict, - periodic_table_index) + super().__init__(species_converter, aev_computer, neural_networks, + energy_shifter, species_to_tensor, consts, sae_dict, + periodic_table_index) @classmethod def _from_neurochem_resources(cls, info_file_path, periodic_table_index=False): diff --git a/torchani/nn.py b/torchani/nn.py index 4acb51d90..43e028826 100644 --- a/torchani/nn.py +++ b/torchani/nn.py @@ -49,7 +49,7 @@ def ensureOrderedDict(modules): return od def __init__(self, modules): - super(ANIModel, self).__init__(self.ensureOrderedDict(modules)) + super().__init__(self.ensureOrderedDict(modules)) def forward(self, species_aev: Tuple[Tensor, Tensor], # type: ignore cell: Optional[Tensor] = None, @@ -93,7 +93,7 @@ class Sequential(torch.nn.ModuleList): """Modified Sequential module that accept Tuple type as input""" def __init__(self, *modules): - super(Sequential, self).__init__(modules) + super().__init__(modules) def forward(self, input_: Tuple[Tensor, Tensor], # type: ignore cell: Optional[Tensor] = None, diff --git a/torchani/utils.py b/torchani/utils.py index 875fcbd3a..4189bd1fb 100644 --- a/torchani/utils.py +++ b/torchani/utils.py @@ -151,7 +151,7 @@ class EnergyShifter(torch.nn.Module): """ def __init__(self, self_energies, fit_intercept=False): - super(EnergyShifter, self).__init__() + super().__init__() self.fit_intercept = fit_intercept if self_energies is not None: From d47f39c056f640fca604fe37d2ae39633847259c Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 20:58:39 -0800 Subject: [PATCH 27/44] Add sync before functions and print a warning if not synching (#17) (#542) * Make training benchmark print a warning if not synchronizing, and add a sync before function also * Take triu_index out since it does not run * slightly increase default precision * flake8 Co-authored-by: Ignacio Pickering --- tools/training-benchmark.py | 48 ++++++++++++++++++++++--------------- 1 file changed, 29 insertions(+), 19 deletions(-) diff --git a/tools/training-benchmark.py b/tools/training-benchmark.py index 3b1ceb902..6fac409d7 100644 --- a/tools/training-benchmark.py +++ b/tools/training-benchmark.py @@ -5,9 +5,6 @@ import argparse import pkbar from torchani.units import hartree2kcalmol - -synchronize = False - H_network = torch.nn.Sequential( torch.nn.Linear(384, 160), torch.nn.CELU(0.1), @@ -53,6 +50,8 @@ def time_func(key, func): timers[key] = 0 def wrapper(*args, **kwargs): + if synchronize: + torch.cuda.synchronize() start = timeit.default_timer() ret = func(*args, **kwargs) if synchronize: @@ -64,6 +63,13 @@ def wrapper(*args, **kwargs): return wrapper +def time_functions_in_module(module, function_names_list): + # Wrap all the functions from "function_names_list" from the module + # "module" with a timer + for n in function_names_list: + setattr(module, n, time_func(f'{module.__name__}.{n}', getattr(module, n))) + + if __name__ == "__main__": # parse command line arguments parser = argparse.ArgumentParser() @@ -78,7 +84,7 @@ def wrapper(*args, **kwargs): default=2560, type=int) parser.add_argument('-y', '--synchronize', action='store_true', - help='whether to insert torch.cuda.synchronize() at the end of each function') + help='whether to insert torch.cuda.synchronize() at the start and end of each function') parser.add_argument('-n', '--num_epochs', help='epochs', default=1, type=int) @@ -86,6 +92,13 @@ def wrapper(*args, **kwargs): if parser.synchronize: synchronize = True + else: + synchronize = False + print('WARNING: Synchronization creates some small overhead but if CUDA' + ' streams are not synchronized the timings before and after a' + ' function do not reflect the actual calculation load that' + ' function is performing. Only run this benchmark without' + ' synchronization if you know very well what you are doing') Rcr = 5.2000e+00 Rca = 3.5000e+00 @@ -105,22 +118,19 @@ def wrapper(*args, **kwargs): timers = {} # enable timers - torchani.aev.cutoff_cosine = time_func('torchani.aev.cutoff_cosine', torchani.aev.cutoff_cosine) - torchani.aev.radial_terms = time_func('torchani.aev.radial_terms', torchani.aev.radial_terms) - torchani.aev.angular_terms = time_func('torchani.aev.angular_terms', torchani.aev.angular_terms) - torchani.aev.compute_shifts = time_func('torchani.aev.compute_shifts', torchani.aev.compute_shifts) - torchani.aev.neighbor_pairs = time_func('torchani.aev.neighbor_pairs', torchani.aev.neighbor_pairs) - torchani.aev.neighbor_pairs_nopbc = time_func('torchani.aev.neighbor_pairs_nopbc', torchani.aev.neighbor_pairs_nopbc) - torchani.aev.triu_index = time_func('torchani.aev.triu_index', torchani.aev.triu_index) - torchani.aev.cumsum_from_zero = time_func('torchani.aev.cumsum_from_zero', torchani.aev.cumsum_from_zero) - torchani.aev.triple_by_molecule = time_func('torchani.aev.triple_by_molecule', torchani.aev.triple_by_molecule) - torchani.aev.compute_aev = time_func('torchani.aev.compute_aev', torchani.aev.compute_aev) + functions_to_time = ['cutoff_cosine', 'radial_terms', 'angular_terms', + 'compute_shifts', 'neighbor_pairs', + 'neighbor_pairs_nopbc', 'cumsum_from_zero', + 'triple_by_molecule', 'compute_aev'] + + time_functions_in_module(torchani.aev, functions_to_time) + model[0].forward = time_func('total', model[0].forward) model[1].forward = time_func('forward', model[1].forward) print('=> loading dataset...') shifter = torchani.EnergyShifter(None) - dataset = list(torchani.data.load(parser.dataset_path).subtract_self_energies(shifter).species_to_indices().shuffle().collate(parser.batch_size)) + dataset = torchani.data.load(parser.dataset_path).subtract_self_energies(shifter).species_to_indices().shuffle().collate(parser.batch_size).cache() print('=> start training') start = time.time() @@ -149,7 +159,7 @@ def wrapper(*args, **kwargs): print('=> more detail about benchmark') for k in timers: if k.startswith('torchani.'): - print('{} - {:.1f}s'.format(k, timers[k])) - print('Total AEV - {:.1f}s'.format(timers['total'])) - print('NN - {:.1f}s'.format(timers['forward'])) - print('Epoch time - {:.1f}s'.format(stop - start)) + print('{} - {:.2f}s'.format(k, timers[k])) + print('Total AEV - {:.2f}s'.format(timers['total'])) + print('NN - {:.2f}s'.format(timers['forward'])) + print('Epoch time - {:.2f}s'.format(stop - start)) From 30f4ec4ed1cfe6ec3bbe7265fa323556c3cc69e1 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 21:02:26 -0800 Subject: [PATCH 28/44] Fix periodic table (#23) (#544) * Change 0th index of periodic table * Change species converter to reflect new convention * Change None for 'Dummy' and fix flake8 Co-authored-by: Ignacio Pickering --- torchani/nn.py | 2 +- torchani/utils.py | 5 ++++- 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/torchani/nn.py b/torchani/nn.py index 43e028826..a05568ab1 100644 --- a/torchani/nn.py +++ b/torchani/nn.py @@ -125,7 +125,7 @@ class SpeciesConverter(torch.nn.Module): def __init__(self, species): super().__init__() - rev_idx = {s: k for k, s in enumerate(utils.PERIODIC_TABLE, 1)} + rev_idx = {s: k for k, s in enumerate(utils.PERIODIC_TABLE)} maxidx = max(rev_idx.values()) self.register_buffer('conv_tensor', torch.full((maxidx + 2,), -1, dtype=torch.long)) for i, s in enumerate(species): diff --git a/torchani/utils.py b/torchani/utils.py index 4189bd1fb..56dd49a55 100644 --- a/torchani/utils.py +++ b/torchani/utils.py @@ -376,7 +376,10 @@ def get_atomic_masses(species): return masses -PERIODIC_TABLE = """ +# This constant, when indexed with the corresponding atomic number, gives the +# element associated with it. Note that there is no element with atomic number +# 0, so 'Dummy' returned in this case. +PERIODIC_TABLE = ['Dummy'] + """ H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar From 55e6d4f0c04663077590e2fdbfcb6f2946c96509 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 21:09:49 -0800 Subject: [PATCH 29/44] Revert "Use PyTorch autograd's hessian (#532)" (#534) This reverts commit bd9d888a1ba92e2af7a4689880c2a42528618903. --- docs/api.rst | 1 + examples/jit.py | 22 ++++++++++------- examples/vibration_analysis.py | 14 +++++++---- tests/test_utils.py | 4 ++++ tests/test_vibrational.py | 3 ++- torchani/utils.py | 44 ++++++++++++++++++++++++++++++---- 6 files changed, 71 insertions(+), 17 deletions(-) diff --git a/docs/api.rst b/docs/api.rst index f2c147089..a69a656c7 100644 --- a/docs/api.rst +++ b/docs/api.rst @@ -41,6 +41,7 @@ Utilities .. autofunction:: torchani.utils.map2central .. autoclass:: torchani.utils.ChemicalSymbolsToInts :members: +.. autofunction:: torchani.utils.hessian .. autofunction:: torchani.utils.vibrational_analysis .. autofunction:: torchani.utils.get_atomic_masses diff --git a/examples/jit.py b/examples/jit.py index bbf9b6cad..ce2a7fd77 100644 --- a/examples/jit.py +++ b/examples/jit.py @@ -69,7 +69,7 @@ # # - uses double as dtype instead of float # - don't care about periodic boundary condition -# - in addition to energies, allow returning optionally forces +# - in addition to energies, allow returnsing optionally forces, and hessians # - when indexing atom species, use its index in the periodic table instead of 0, 1, 2, 3, ... # # you could do the following: @@ -81,28 +81,34 @@ def __init__(self): # self.model = torchani.models.ANI1x(periodic_table_index=True)[0].double() # self.model = torchani.models.ANI1ccx(periodic_table_index=True).double() - def forward(self, species: Tensor, coordinates: Tensor, return_forces: bool = False) -> Tuple[Tensor, Optional[Tensor]]: - if return_forces: + def forward(self, species: Tensor, coordinates: Tensor, return_forces: bool = False, + return_hessians: bool = False) -> Tuple[Tensor, Optional[Tensor], Optional[Tensor]]: + if return_forces or return_hessians: coordinates.requires_grad_(True) energies = self.model((species, coordinates)).energies forces: Optional[Tensor] = None # noqa: E701 - if return_forces: - grad = torch.autograd.grad([energies.sum()], [coordinates])[0] + hessians: Optional[Tensor] = None + if return_forces or return_hessians: + grad = torch.autograd.grad([energies.sum()], [coordinates], create_graph=return_hessians)[0] assert grad is not None forces = -grad - return energies, forces + if return_hessians: + hessians = torchani.utils.hessian(coordinates, forces=forces) + return energies, forces, hessians custom_model = CustomModule() compiled_custom_model = torch.jit.script(custom_model) torch.jit.save(compiled_custom_model, 'compiled_custom_model.pt') loaded_compiled_custom_model = torch.jit.load('compiled_custom_model.pt') -energies, forces = custom_model(species, coordinates, True) -energies_jit, forces_jit = loaded_compiled_custom_model(species, coordinates, True) +energies, forces, hessians = custom_model(species, coordinates, True, True) +energies_jit, forces_jit, hessians_jit = loaded_compiled_custom_model(species, coordinates, True, True) print('Energy, eager mode vs loaded jit:', energies.item(), energies_jit.item()) print() print('Force, eager mode vs loaded jit:\n', forces.squeeze(0), '\n', forces_jit.squeeze(0)) print() +torch.set_printoptions(sci_mode=False, linewidth=1000) +print('Hessian, eager mode vs loaded jit:\n', hessians.squeeze(0), '\n', hessians_jit.squeeze(0)) diff --git a/examples/vibration_analysis.py b/examples/vibration_analysis.py index 7df98ab51..0b41af8ce 100644 --- a/examples/vibration_analysis.py +++ b/examples/vibration_analysis.py @@ -47,12 +47,18 @@ masses = torchani.utils.get_atomic_masses(species) ############################################################################### -# We can use :func:`torch.autograd.functional.hessian` to compute hessian: -hessian = torch.autograd.functional.hessian(lambda x: model((species, x)).energies, coordinates) +# To do vibration analysis, we first need to generate a graph that computes +# energies from species and coordinates. The code to generate a graph of energy +# is the same as the code to compute energy: +energies = model((species, coordinates)).energies ############################################################################### -# The Hessian matrix should have shape `(1, 3, 3, 1, 3, 3)`, where 1 means there -# is only one molecule to compute, 3 means 3 atoms and 3D space. +# We can now use the energy graph to compute analytical Hessian matrix: +hessian = torchani.utils.hessian(coordinates, energies=energies) + +############################################################################### +# The Hessian matrix should have shape `(1, 9, 9)`, where 1 means there is only +# one molecule to compute, 9 means `3 atoms * 3D space = 9 degree of freedom`. print(hessian.shape) ############################################################################### diff --git a/tests/test_utils.py b/tests/test_utils.py index 406bf0b55..188de67e0 100644 --- a/tests/test_utils.py +++ b/tests/test_utils.py @@ -1,4 +1,5 @@ import unittest +import torch import torchani @@ -9,6 +10,9 @@ def testChemicalSymbolsToInts(self): self.assertEqual(len(str2i), 6) self.assertListEqual(str2i('BACCC').tolist(), [1, 0, 2, 2, 2]) + def testHessianJIT(self): + torch.jit.script(torchani.utils.hessian) + if __name__ == '__main__': unittest.main() diff --git a/tests/test_vibrational.py b/tests/test_vibrational.py index ab69fff5e..c0f7f28a5 100644 --- a/tests/test_vibrational.py +++ b/tests/test_vibrational.py @@ -39,7 +39,8 @@ def testVibrationalWavenumbers(self): # compute vibrational by torchani species = model.species_to_tensor(molecule.get_chemical_symbols()).unsqueeze(0) coordinates = torch.from_numpy(molecule.get_positions()).unsqueeze(0).requires_grad_(True) - hessian = torch.autograd.functional.hessian(lambda x: model((species, x)).energies, coordinates) + _, energies = model((species, coordinates)) + hessian = torchani.utils.hessian(coordinates, energies=energies) freq2, modes2, _, _ = torchani.utils.vibrational_analysis(masses[species], hessian) freq2 = freq2[6:].float() modes2 = modes2[6:] diff --git a/torchani/utils.py b/torchani/utils.py index 56dd49a55..3c199c986 100644 --- a/torchani/utils.py +++ b/torchani/utils.py @@ -240,6 +240,43 @@ def __len__(self): return len(self.rev_species) +def _get_derivatives_not_none(x: Tensor, y: Tensor, retain_graph: Optional[bool] = None, create_graph: bool = False) -> Tensor: + ret = torch.autograd.grad([y.sum()], [x], retain_graph=retain_graph, create_graph=create_graph)[0] + assert ret is not None + return ret + + +def hessian(coordinates: Tensor, energies: Optional[Tensor] = None, forces: Optional[Tensor] = None) -> Tensor: + """Compute analytical hessian from the energy graph or force graph. + + Arguments: + coordinates (:class:`torch.Tensor`): Tensor of shape `(molecules, atoms, 3)` + energies (:class:`torch.Tensor`): Tensor of shape `(molecules,)`, if specified, + then `forces` must be `None`. This energies must be computed from + `coordinates` in a graph. + forces (:class:`torch.Tensor`): Tensor of shape `(molecules, atoms, 3)`, if specified, + then `energies` must be `None`. This forces must be computed from + `coordinates` in a graph. + + Returns: + :class:`torch.Tensor`: Tensor of shape `(molecules, 3A, 3A)` where A is the number of + atoms in each molecule + """ + if energies is None and forces is None: + raise ValueError('Energies or forces must be specified') + if energies is not None and forces is not None: + raise ValueError('Energies or forces can not be specified at the same time') + if forces is None: + assert energies is not None + forces = -_get_derivatives_not_none(coordinates, energies, create_graph=True) + flattened_force = forces.flatten(start_dim=1) + force_components = flattened_force.unbind(dim=1) + return -torch.stack([ + _get_derivatives_not_none(coordinates, f, retain_graph=True).flatten(start_dim=1) + for f in force_components + ], dim=1) + + class FreqsModes(NamedTuple): freqs: Tensor modes: Tensor @@ -279,8 +316,6 @@ def vibrational_analysis(masses, hessian, mode_type='MDU', unit='cm^-1'): raise ValueError('Only meV and cm^-1 are supported right now') assert hessian.shape[0] == 1, 'Currently only supporting computing one molecule a time' - degree_of_freedom = hessian.shape[1] * hessian.shape[2] - hessian = hessian.reshape(1, degree_of_freedom, degree_of_freedom) # Solving the eigenvalue problem: Hq = w^2 * T q # where H is the Hessian matrix, q is the normal coordinates, # T = diag(m1, m1, m1, m2, m2, m2, ....) is the mass @@ -390,5 +425,6 @@ def get_atomic_masses(species): """.strip().split() -__all__ = ['pad_atomic_properties', 'present_species', 'vibrational_analysis', - 'strip_redundant_padding', 'ChemicalSymbolsToInts', 'get_atomic_masses'] +__all__ = ['pad_atomic_properties', 'present_species', 'hessian', + 'vibrational_analysis', 'strip_redundant_padding', + 'ChemicalSymbolsToInts', 'get_atomic_masses'] From 20b5746ab46808c3c94aff34519ae63afc7eae69 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 21:32:12 -0800 Subject: [PATCH 30/44] Intuitive aev computer classmethod (#18) (#543) * Add classmethod for conveniently building AEVComputer * Fix bug * Add test * flake8 * Small change in assert * rename to zeta for consistency with other code * trigger tests * What the hell Dropbox?! -.- Co-authored-by: Ignacio Pickering --- tests/test_aev.py | 25 +++++++++++++++++++++++++ torchani/aev.py | 35 +++++++++++++++++++++++++++++++++++ 2 files changed, 60 insertions(+) diff --git a/tests/test_aev.py b/tests/test_aev.py index 9a134557f..fffebd0df 100644 --- a/tests/test_aev.py +++ b/tests/test_aev.py @@ -16,6 +16,31 @@ N = 97 +class TestAEVConstructor(unittest.TestCase): + # Test that checks that the friendly constructor + # reproduces the values from ANI1x with the correct parameters + def testCoverLinearly(self): + consts = torchani.neurochem.Constants(const_file) + aev_computer = torchani.AEVComputer(**consts) + ani1x_values = {'radial_cutoff': 5.2, + 'angular_cutoff': 3.5, + 'radial_eta': 16.0, + 'angular_eta': 8.0, + 'radial_dist_divisions': 16, + 'angular_dist_divisions': 4, + 'zeta': 32.0, + 'angle_sections': 8, + 'num_species': 4} + aev_computer_alt = torchani.AEVComputer.cover_linearly(**ani1x_values) + constants = aev_computer.constants() + constants_alt = aev_computer_alt.constants() + for c, ca in zip(constants, constants_alt): + if isinstance(c, torch.Tensor): + self.assertTrue(torch.isclose(c, ca).all()) + else: + self.assertEqual(c, ca) + + class TestIsolated(unittest.TestCase): # Tests that there is no error when atoms are separated # a distance greater than the cutoff radius from all other atoms diff --git a/torchani/aev.py b/torchani/aev.py index 5d8ae646c..48de85b8e 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -1,4 +1,5 @@ import torch + from torch import Tensor import math from typing import Tuple, Optional, NamedTuple @@ -390,6 +391,40 @@ def __init__(self, Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species): self.register_buffer('default_cell', default_cell) self.register_buffer('default_shifts', default_shifts) + @classmethod + def cover_linearly(cls, radial_cutoff: float, angular_cutoff: float, + radial_eta: float, angular_eta: float, + radial_dist_divisions: int, angular_dist_divisions: int, + zeta: float, angle_sections: int, num_species: int, + angular_start: float = 0.9, radial_start: float = 0.9): + r""" Provides a convenient way to linearly fill cutoffs + + This is a user friendly constructor that builds an + :class:`torchani.AEVComputer` where the subdivisions along the the + distance dimension for the angular and radial sub-AEVs, and the angle + sections for the angular sub-AEV, are linearly covered with shifts. By + default the distance shifts start at 0.9 Angstroms. + + To reproduce the ANI-1x AEV's the signature ``(5.2, 3.5, 16.0, 8.0, 16, 4, 32.0, 8, 4)`` + can be used. + """ + # This is intended to be self documenting code that explains the way + # the AEV parameters for ANI1x were chosen. This is not necessarily the + # best or most optimal way but it is a relatively sensible default. + Rcr = radial_cutoff + Rca = angular_cutoff + EtaR = torch.tensor([float(radial_eta)]) + EtaA = torch.tensor([float(angular_eta)]) + Zeta = torch.tensor([float(zeta)]) + + ShfR = torch.linspace(radial_start, radial_cutoff, radial_dist_divisions + 1)[:-1] + ShfA = torch.linspace(angular_start, angular_cutoff, angular_dist_divisions + 1)[:-1] + angle_start = math.pi / (2 * angle_sections) + + ShfZ = (torch.linspace(0, math.pi, angle_sections + 1) + angle_start)[:-1] + + return cls(Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species) + def constants(self): return self.Rcr, self.EtaR, self.ShfR, self.Rca, self.ShfZ, self.EtaA, self.Zeta, self.ShfA From 13f53da827b8c24063bc4762edd817c5f4ae4697 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Thu, 12 Nov 2020 22:36:26 -0800 Subject: [PATCH 31/44] Cherry-pick roitberg-group#10 (#545) * Add convenience functions useful for active learning [WIP] (#10) * Add convenience functions useful for active learning * avoid training outputs * modify gitignore * Add convenience functions to directly get atomic energies * fix bug * fix mypy * flake8 * fix bugs * flake8 * mypy * Add tests for functions * add test to workflows and flake8 * empty to trigger tests * trigger * delete new test * readd new test * avoid training outputs * trigger * trigger tests again, they are all passing on my side * fix isclose in tests * save * fix Co-authored-by: Ignacio Pickering --- .github/workflows/unittest.yml | 2 +- .gitignore | 1 + examples/energy_force.py | 16 ++++ tests/test_al.py | 103 ++++++++++++++++++++ torchani/models.py | 165 ++++++++++++++++++++++++++++++++- torchani/nn.py | 13 ++- 6 files changed, 295 insertions(+), 5 deletions(-) create mode 100644 tests/test_al.py diff --git a/.github/workflows/unittest.yml b/.github/workflows/unittest.yml index be8e6fd40..97d884717 100644 --- a/.github/workflows/unittest.yml +++ b/.github/workflows/unittest.yml @@ -21,7 +21,7 @@ jobs: test_utils.py, test_ase.py, test_energies.py, test_periodic_table_indexing.py, test_neurochem.py, test_vibrational.py, test_ensemble.py, test_padding.py, test_data.py, test_forces.py, test_structure_optim.py, test_jit_builtin_models.py, - test_grad.py, test_cuaev.py] + test_grad.py, test_cuaev.py, test_al.py] steps: - uses: actions/checkout@v1 diff --git a/.gitignore b/.gitignore index e81a57bab..2c09df416 100644 --- a/.gitignore +++ b/.gitignore @@ -38,3 +38,4 @@ Untitled.ipynb .coverage htmlcov/ /include +training_outputs/ diff --git a/examples/energy_force.py b/examples/energy_force.py index 84d36be2a..fb4c46a6c 100644 --- a/examples/energy_force.py +++ b/examples/energy_force.py @@ -57,3 +57,19 @@ # And print to see the result: print('Energy:', energy.item()) print('Force:', force.squeeze()) + +############################################################################### +# you can also get the atomic energies (WARNING: these have no physical +# meaning) by calling: +_, atomic_energies = model.atomic_energies((species, coordinates)) + +############################################################################### +# this gives you the average (shifted) energies over all models of the ensemble by default, +# with the same shape as the coordinates. Dummy atoms, if present, will have an +# energy of zero +print('Average Atomic energies, for species 6 1 1 1 1', atomic_energies) + +############################################################################### +# you can also access model specific atomic energies +_, atomic_energies = model.atomic_energies((species, coordinates), average=False) +print('Atomic energies of first model, for species 6 1 1 1 1', atomic_energies[0, :, :]) diff --git a/tests/test_al.py b/tests/test_al.py new file mode 100644 index 000000000..e8f5fe028 --- /dev/null +++ b/tests/test_al.py @@ -0,0 +1,103 @@ +import torch +import torchani +import math +import unittest + + +class TestALAtomic(unittest.TestCase): + def setUp(self): + self.device = torch.device( + 'cuda' if torch.cuda.is_available() else 'cpu') + self.model = torchani.models.ANI1x(periodic_table_index=True).to( + self.device).double() + self.converter = torchani.nn.SpeciesConverter(['H', 'C', 'N', 'O']) + self.aev_computer = self.model.aev_computer + self.ani_model = self.model.neural_networks + self.first_model = self.model[0] + # fully symmetric methane + self.coordinates = torch.tensor( + [[0, 0, 0], [0, 1, 1], [1, 0, 1], [1, 1, 0], [0.5, 0.5, 0.5]], + dtype=torch.double, + device=self.device).unsqueeze(0) + self.species = torch.tensor([[1, 1, 1, 1, 6]], + dtype=torch.long, + device=self.device) + + def testAverageAtomicEnergies(self): + _, energies = self.model.atomic_energies( + (self.species, self.coordinates)) + self.assertTrue(energies.shape == self.coordinates.shape[:-1]) + # energies of all hydrogens should be equal + self.assertTrue((torch.isclose( + energies[:, :-1], + torch.tensor(-0.54853380570289400620, + dtype=torch.double).to(self.device))).all()) + + def testAtomicEnergies(self): + _, energies = self.model.atomic_energies( + (self.species, self.coordinates), average=False) + self.assertTrue(energies.shape[1:] == self.coordinates.shape[:-1]) + self.assertTrue(energies.shape[0] == len(self.model.neural_networks)) + # energies of all hydrogens should be equal + self.assertTrue( + torch.isclose( + energies[0, 0, 0], + torch.tensor(-0.54562734428531045605, + device=self.device, + dtype=torch.double))) + for e in energies: + self.assertTrue((e[:, :-1] == e[:, 0]).all()) + + +class TestALQBC(TestALAtomic): + def testMemberEnergies(self): + # fully symmetric methane + _, energies = self.model.members_energies( + (self.species, self.coordinates)) + + # correctness of shape + torch.set_printoptions(precision=15) + self.assertTrue(energies.shape[-1] == self.coordinates.shape[0]) + self.assertTrue(energies.shape[0] == len(self.model.neural_networks)) + self.assertTrue( + energies[0] == self.first_model((self.species, + self.coordinates)).energies) + self.assertTrue( + torch.isclose( + energies[0], + torch.tensor(-40.277153758433975, + dtype=torch.double, + device=self.device))) + + def testQBC(self): + # fully symmetric methane + _, _, qbc = self.model.energies_qbcs((self.species, self.coordinates)) + + torch.set_printoptions(precision=15) + std = self.model.members_energies( + (self.species, self.coordinates)).energies.std(dim=0, + unbiased=True) + self.assertTrue( + torch.isclose(std / math.sqrt(self.coordinates.shape[1]), qbc)) + + # also test with multiple coordinates + coord1 = torch.tensor( + [[0, 0, 0], [0, 1, 1], [1, 0, 1], [1, 1, 0], [0.5, 0.5, 0.5]], + dtype=torch.double, + device=self.device).unsqueeze(0) + coord2 = torch.randn(1, 5, 3, dtype=torch.double, device=self.device) + + coordinates = torch.cat((coord1, coord2), dim=0) + species = torch.tensor([[1, 1, 1, 1, 6], [-1, 1, 1, 1, 1]], + dtype=torch.long, + device=self.device) + std = self.model.members_energies( + (species, coordinates)).energies.std(dim=0, unbiased=True) + _, _, qbc = self.model.energies_qbcs((species, coordinates)) + std[0] = std[0] / math.sqrt(5) + std[1] = std[1] / math.sqrt(4) + self.assertTrue(torch.isclose(std, qbc).all()) + + +if __name__ == '__main__': + unittest.main() diff --git a/torchani/models.py b/torchani/models.py index 734c362aa..c1c95e4f1 100644 --- a/torchani/models.py +++ b/torchani/models.py @@ -35,12 +35,18 @@ import torch from distutils import dir_util from torch import Tensor -from typing import Tuple, Optional from . import neurochem +from typing import Tuple, Optional, NamedTuple from .nn import SpeciesConverter, SpeciesEnergies from .aev import AEVComputer +class SpeciesEnergiesQBC(NamedTuple): + species: Tensor + energies: Tensor + qbcs: Tensor + + class BuiltinModel(torch.nn.Module): r"""Private template for the builtin ANI models """ @@ -148,6 +154,44 @@ def forward(self, species_coordinates: Tuple[Tensor, Tensor], species_energies = self.neural_networks(species_aevs) return self.energy_shifter(species_energies) + @torch.jit.export + def atomic_energies(self, species_coordinates: Tuple[Tensor, Tensor], + cell: Optional[Tensor] = None, + pbc: Optional[Tensor] = None) -> SpeciesEnergies: + """Calculates predicted atomic energies of all atoms in a molecule + + ..warning:: + Since this function does not call ``__call__`` directly, + hooks are not registered and profiling is not done correctly by + pytorch on it. It is meant as a convenience function for analysis + and active learning. + + .. note:: The coordinates, and cell are in Angstrom, and the energies + will be in Hartree. + + Args: + species_coordinates: minibatch of configurations + cell: the cell used in PBC computation, set to None if PBC is not enabled + pbc: the bool tensor indicating which direction PBC is enabled, set to None if PBC is not enabled + + Returns: + species_atomic_energies: species and energies for the given configurations + note that the shape of species is (C, A), where C is + the number of configurations and A the number of atoms, and + the shape of energies is (C, A) for a BuiltinModel. + """ + if self.periodic_table_index: + species_coordinates = self.species_converter(species_coordinates) + species, aevs = self.aev_computer(species_coordinates, cell=cell, pbc=pbc) + atomic_energies = self.neural_networks._atomic_energies((species, aevs)) + self_energies = self.energy_shifter.self_energies.clone().to(species.device) + self_energies = self_energies[species] + self_energies[species == torch.tensor(-1, device=species.device)] = torch.tensor(0, device=species.device, dtype=torch.double) + # shift all atomic energies individually + assert self_energies.shape == atomic_energies.shape + atomic_energies += self_energies + return SpeciesEnergies(species, atomic_energies) + @torch.jit.export def _recast_long_buffers(self): self.species_converter.conv_tensor = self.species_converter.conv_tensor.to(dtype=torch.long) @@ -225,6 +269,36 @@ def __init__(self, species_converter, aev_computer, neural_networks, energy_shifter, species_to_tensor, consts, sae_dict, periodic_table_index) + @torch.jit.export + def atomic_energies(self, species_coordinates: Tuple[Tensor, Tensor], + cell: Optional[Tensor] = None, + pbc: Optional[Tensor] = None, average: bool = True) -> SpeciesEnergies: + """Calculates predicted atomic energies of all atoms in a molecule + + see `:method:torchani.BuiltinModel.atomic_energies` + + If average is True (the default) it returns the average over all models + (shape (C, A)), otherwise it returns one atomic energy per model (shape + (M, C, A)) + """ + if self.periodic_table_index: + species_coordinates = self.species_converter(species_coordinates) + species, aevs = self.aev_computer(species_coordinates, cell=cell, pbc=pbc) + members_list = [] + for nnp in self.neural_networks: + members_list.append(nnp._atomic_energies((species, aevs)).unsqueeze(0)) + member_atomic_energies = torch.cat(members_list, dim=0) + + self_energies = self.energy_shifter.self_energies.clone().to(species.device) + self_energies = self_energies[species] + self_energies[species == torch.tensor(-1, device=species.device)] = torch.tensor(0, device=species.device, dtype=torch.double) + # shift all atomic energies individually + assert self_energies.shape == member_atomic_energies.shape[1:] + member_atomic_energies += self_energies + if average: + return SpeciesEnergies(species, member_atomic_energies.mean(dim=0)) + return SpeciesEnergies(species, member_atomic_energies) + @classmethod def _from_neurochem_resources(cls, info_file_path, periodic_table_index=False): # this is used to load only 1 model (by default model 0) @@ -263,6 +337,95 @@ def __getitem__(self, index): self.periodic_table_index) return ret + @torch.jit.export + def members_energies(self, species_coordinates: Tuple[Tensor, Tensor], + cell: Optional[Tensor] = None, + pbc: Optional[Tensor] = None) -> SpeciesEnergies: + """Calculates predicted energies of all member modules + + ..warning:: + Since this function does not call ``__call__`` directly, + hooks are not registered and profiling is not done correctly by + pytorch on it. It is meant as a convenience function for analysis + and active learning. + + .. note:: The coordinates, and cell are in Angstrom, and the energies + will be in Hartree. + + Args: + species_coordinates: minibatch of configurations + cell: the cell used in PBC computation, set to None if PBC is not enabled + pbc: the bool tensor indicating which direction PBC is enabled, set to None if PBC is not enabled + + Returns: + species_energies: species and energies for the given configurations + note that the shape of species is (C, A), where C is + the number of configurations and A the number of atoms, and + the shape of energies is (M, C), where M is the number + of modules in the ensemble + + """ + if self.periodic_table_index: + species_coordinates = self.species_converter(species_coordinates) + species, aevs = self.aev_computer(species_coordinates, cell=cell, pbc=pbc) + member_outputs = [] + for nnp in self.neural_networks: + unshifted_energies = nnp((species, aevs)).energies + shifted_energies = self.energy_shifter((species, unshifted_energies)).energies + member_outputs.append(shifted_energies.unsqueeze(0)) + return SpeciesEnergies(species, torch.cat(member_outputs, dim=0)) + + @torch.jit.export + def energies_qbcs(self, species_coordinates: Tuple[Tensor, Tensor], + cell: Optional[Tensor] = None, + pbc: Optional[Tensor] = None, unbiased: bool = True) -> SpeciesEnergiesQBC: + """Calculates predicted predicted energies and qbc factors + + QBC factors are used for query-by-committee (QBC) based active learning + (as described in the ANI-1x paper `less-is-more`_ ). + + .. _less-is-more: + https://aip.scitation.org/doi/10.1063/1.5023802 + + ..warning:: + Since this function does not call ``__call__`` directly, + hooks are not registered and profiling is not done correctly by + pytorch on it. It is meant as a convenience function for analysis + and active learning. + + .. note:: The coordinates, and cell are in Angstrom, and the energies + and qbc factors will be in Hartree. + + Args: + species_coordinates: minibatch of configurations + cell: the cell used in PBC computation, set to None if PBC is not + enabled + pbc: the bool tensor indicating which direction PBC is enabled, set + to None if PBC is not enabled + unbiased: if `True` then Bessel's correction is applied to the + standard deviation over the ensemble member's. If `False` Bessel's + correction is not applied, True by default. + + Returns: + species_energies_qbcs: species, energies and qbc factors for the + given configurations note that the shape of species is (C, A), + where C is the number of configurations and A the number of + atoms, the shape of energies is (C,) and the shape of qbc + factors is also (C,). + """ + species, energies = self.members_energies(species_coordinates, cell, pbc) + + # standard deviation is taken across ensemble members + qbc_factors = energies.std(0, unbiased=unbiased) + + # rho's (qbc factors) are weighted by dividing by the square root of + # the number of atoms in each molecule + num_atoms = (species >= 0).sum(dim=1, dtype=energies.dtype) + qbc_factors = qbc_factors / num_atoms.sqrt() + energies = energies.mean(dim=0) + assert qbc_factors.shape == energies.shape + return SpeciesEnergiesQBC(species, energies, qbc_factors) + def __len__(self): """Get the number of networks in the ensemble diff --git a/torchani/nn.py b/torchani/nn.py index a05568ab1..b941a406a 100644 --- a/torchani/nn.py +++ b/torchani/nn.py @@ -55,21 +55,28 @@ def forward(self, species_aev: Tuple[Tensor, Tensor], # type: ignore cell: Optional[Tensor] = None, pbc: Optional[Tensor] = None) -> SpeciesEnergies: species, aev = species_aev - assert species.shape == aev.shape[:-1] + atomic_energies = self._atomic_energies((species, aev)) + # shape of atomic energies is (C, A) + return SpeciesEnergies(species, torch.sum(atomic_energies, dim=1)) + @torch.jit.export + def _atomic_energies(self, species_aev: Tuple[Tensor, Tensor]) -> Tensor: + # Obtain the atomic energies associated with a given tensor of AEV's + species, aev = species_aev + assert species.shape == aev.shape[:-1] species_ = species.flatten() aev = aev.flatten(0, 1) output = aev.new_zeros(species_.shape) - for i, (_, m) in enumerate(self.items()): + for i, m in enumerate(self.values()): mask = (species_ == i) midx = mask.nonzero().flatten() if midx.shape[0] > 0: input_ = aev.index_select(0, midx) output.masked_scatter_(mask, m(input_).flatten()) output = output.view_as(species) - return SpeciesEnergies(species, torch.sum(output, dim=1)) + return output class Ensemble(torch.nn.ModuleList): From ec35c7dab5db1785ada6c2b047e51e6f13e120e1 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Fri, 13 Nov 2020 08:57:29 -0800 Subject: [PATCH 32/44] Use PyTorch's TestCase to compare tensor (#533) * Use PyTorch's TestCase to compare tensor * save * save * save * save * save * save * save * save * save * Update test_energies.py * Update test_ase.py * save * flake8 --- tests/common_aev_test.py | 17 +++++----------- tests/test_aev.py | 28 ++++++++++++--------------- tests/test_aev_benzene_md.py | 2 +- tests/test_aev_tripeptide_md.py | 3 +-- tests/test_al.py | 16 +++++++-------- tests/test_ase.py | 18 ++++++----------- tests/test_cuaev.py | 2 +- tests/test_data.py | 11 ++++------- tests/test_energies.py | 9 +++------ tests/test_ensemble.py | 10 ++++------ tests/test_forces.py | 9 +++------ tests/test_grad.py | 2 +- tests/test_jit_builtin_models.py | 4 ++-- tests/test_neurochem.py | 2 +- tests/test_padding.py | 23 ++++++++++------------ tests/test_periodic_table_indexing.py | 14 +++++++------- tests/test_structure_optim.py | 7 ++----- tests/test_utils.py | 2 +- tests/test_vibrational.py | 5 ++--- torchani/__init__.py | 3 ++- torchani/testing.py | 1 + 21 files changed, 77 insertions(+), 111 deletions(-) create mode 100644 torchani/testing.py diff --git a/tests/common_aev_test.py b/tests/common_aev_test.py index a4b1be4ec..d6389f154 100644 --- a/tests/common_aev_test.py +++ b/tests/common_aev_test.py @@ -1,12 +1,9 @@ -import unittest import torch import torchani import os -tolerance = 1e-5 - -class _TestAEVBase(unittest.TestCase): +class _TestAEVBase(torchani.testing.TestCase): def setUp(self): path = os.path.dirname(os.path.realpath(__file__)) @@ -16,15 +13,11 @@ def setUp(self): self.radial_length = self.aev_computer.radial_length self.debug = False - def assertAEVEqual(self, expected_radial, expected_angular, aev, tolerance=tolerance): + def assertAEVEqual(self, expected_radial, expected_angular, aev): radial = aev[..., :self.radial_length] angular = aev[..., self.radial_length:] - radial_diff = expected_radial - radial if self.debug: aid = 1 - print(torch.stack([expected_radial[0, aid, :], radial[0, aid, :], radial_diff.abs()[0, aid, :]], dim=1)) - radial_max_error = torch.max(torch.abs(radial_diff)).item() - angular_diff = expected_angular - angular - angular_max_error = torch.max(torch.abs(angular_diff)).item() - self.assertLess(radial_max_error, tolerance) - self.assertLess(angular_max_error, tolerance) + print(torch.stack([expected_radial[0, aid, :], radial[0, aid, :]])) + self.assertEqual(expected_radial, radial) + self.assertEqual(expected_angular, angular) diff --git a/tests/test_aev.py b/tests/test_aev.py index fffebd0df..b4747e04e 100644 --- a/tests/test_aev.py +++ b/tests/test_aev.py @@ -16,7 +16,7 @@ N = 97 -class TestAEVConstructor(unittest.TestCase): +class TestAEVConstructor(torchani.testing.TestCase): # Test that checks that the friendly constructor # reproduces the values from ANI1x with the correct parameters def testCoverLinearly(self): @@ -35,13 +35,10 @@ def testCoverLinearly(self): constants = aev_computer.constants() constants_alt = aev_computer_alt.constants() for c, ca in zip(constants, constants_alt): - if isinstance(c, torch.Tensor): - self.assertTrue(torch.isclose(c, ca).all()) - else: - self.assertEqual(c, ca) + self.assertEqual(c, ca) -class TestIsolated(unittest.TestCase): +class TestIsolated(torchani.testing.TestCase): # Tests that there is no error when atoms are separated # a distance greater than the cutoff radius from all other atoms # this can throw an IndexError for large distances or lone atoms @@ -153,7 +150,7 @@ def setUp(self): self.aev_computer = torch.jit.script(self.aev_computer) -class TestPBCSeeEachOther(unittest.TestCase): +class TestPBCSeeEachOther(torchani.testing.TestCase): def setUp(self): consts = torchani.neurochem.Constants(const_file) self.aev_computer = torchani.AEVComputer(**consts).to(torch.double) @@ -175,7 +172,7 @@ def testTranslationalInvariancePBC(self): for _ in range(100): translation = torch.randn(3, dtype=torch.double) _, aev2 = self.aev_computer((species, coordinates + translation), cell=cell, pbc=pbc) - self.assertTrue(torch.allclose(aev, aev2)) + self.assertEqual(aev, aev2) def testPBCConnersSeeEachOther(self): species = torch.tensor([[0, 0]]) @@ -257,7 +254,7 @@ def testNonRectangularPBCConnersSeeEachOther(self): self.assertEqual(atom_index2.tolist(), [1]) -class TestAEVOnBoundary(unittest.TestCase): +class TestAEVOnBoundary(torchani.testing.TestCase): def setUp(self): self.eps = 1e-9 @@ -280,13 +277,13 @@ def setUp(self): def assertInCell(self, coordinates): coordinates_cell = coordinates @ self.inv_cell - self.assertTrue(torch.allclose(coordinates, coordinates_cell @ self.cell)) + self.assertEqual(coordinates, coordinates_cell @ self.cell) in_cell = (coordinates_cell >= -self.eps) & (coordinates_cell <= 1 + self.eps) self.assertTrue(in_cell.all()) def assertNotInCell(self, coordinates): coordinates_cell = coordinates @ self.inv_cell - self.assertTrue(torch.allclose(coordinates, coordinates_cell @ self.cell)) + self.assertEqual(coordinates, coordinates_cell @ self.cell) in_cell = (coordinates_cell >= -self.eps) & (coordinates_cell <= 1 + self.eps) self.assertFalse(in_cell.all()) @@ -300,10 +297,10 @@ def testCornerSurfaceAndEdge(self): self.assertInCell(coordinates) _, aev = self.aev_computer((self.species, coordinates), cell=self.cell, pbc=self.pbc) self.assertGreater(aev.abs().max().item(), 0) - self.assertTrue(torch.allclose(aev, self.aev)) + self.assertEqual(aev, self.aev) -class TestAEVOnBenzenePBC(unittest.TestCase): +class TestAEVOnBenzenePBC(torchani.testing.TestCase): def setUp(self): consts = torchani.neurochem.Constants(const_file) @@ -319,7 +316,6 @@ def setUp(self): self.natoms = self.aev.shape[1] def testRepeat(self): - tolerance = 5e-6 c1, c2, c3 = self.cell species2 = self.species.repeat(1, 4) coordinates2 = torch.cat([ @@ -332,7 +328,7 @@ def testRepeat(self): _, aev2 = self.aev_computer((species2, coordinates2), cell=cell2, pbc=self.pbc) for i in range(3): aev3 = aev2[:, i * self.natoms: (i + 1) * self.natoms, :] - self.assertTrue(torch.allclose(self.aev, aev3, atol=tolerance)) + self.assertEqual(self.aev, aev3) def testManualMirror(self): c1, c2, c3 = self.cell @@ -343,7 +339,7 @@ def testManualMirror(self): ], dim=1) _, aev2 = self.aev_computer((species2, coordinates2)) aev2 = aev2[:, :self.natoms, :] - self.assertTrue(torch.allclose(self.aev, aev2)) + self.assertEqual(self.aev, aev2) if __name__ == '__main__': diff --git a/tests/test_aev_benzene_md.py b/tests/test_aev_benzene_md.py index 9d6648f66..e63207291 100644 --- a/tests/test_aev_benzene_md.py +++ b/tests/test_aev_benzene_md.py @@ -24,7 +24,7 @@ def testBenzeneMD(self): pbc = torch.from_numpy(pbc) coordinates = torchani.utils.map2central(cell, coordinates, pbc) _, aev = self.aev_computer((species, coordinates), cell=cell, pbc=pbc) - self.assertAEVEqual(expected_radial, expected_angular, aev, 5e-5) + self.assertAEVEqual(expected_radial, expected_angular, aev) if __name__ == '__main__': diff --git a/tests/test_aev_tripeptide_md.py b/tests/test_aev_tripeptide_md.py index aa740d6d5..f20ccea9c 100644 --- a/tests/test_aev_tripeptide_md.py +++ b/tests/test_aev_tripeptide_md.py @@ -10,7 +10,6 @@ class TestAEVTripeptideMD(_TestAEVBase): def testTripeptideMD(self): - tol = 5e-6 for i in range(100): datafile = os.path.join(path, 'test_data/tripeptide-md/{}.dat'.format(i)) with open(datafile, 'rb') as f: @@ -21,7 +20,7 @@ def testTripeptideMD(self): expected_radial = torch.from_numpy(expected_radial).float().unsqueeze(0) expected_angular = torch.from_numpy(expected_angular).float().unsqueeze(0) _, aev = self.aev_computer((species, coordinates)) - self.assertAEVEqual(expected_radial, expected_angular, aev, tol) + self.assertAEVEqual(expected_radial, expected_angular, aev) if __name__ == '__main__': diff --git a/tests/test_al.py b/tests/test_al.py index e8f5fe028..8a85b5743 100644 --- a/tests/test_al.py +++ b/tests/test_al.py @@ -4,7 +4,7 @@ import unittest -class TestALAtomic(unittest.TestCase): +class TestALAtomic(torchani.testing.TestCase): def setUp(self): self.device = torch.device( 'cuda' if torch.cuda.is_available() else 'cpu') @@ -26,7 +26,7 @@ def setUp(self): def testAverageAtomicEnergies(self): _, energies = self.model.atomic_energies( (self.species, self.coordinates)) - self.assertTrue(energies.shape == self.coordinates.shape[:-1]) + self.assertEqual(energies.shape, self.coordinates.shape[:-1]) # energies of all hydrogens should be equal self.assertTrue((torch.isclose( energies[:, :-1], @@ -57,11 +57,11 @@ def testMemberEnergies(self): # correctness of shape torch.set_printoptions(precision=15) - self.assertTrue(energies.shape[-1] == self.coordinates.shape[0]) - self.assertTrue(energies.shape[0] == len(self.model.neural_networks)) - self.assertTrue( - energies[0] == self.first_model((self.species, - self.coordinates)).energies) + self.assertEqual(energies.shape[-1], self.coordinates.shape[0]) + self.assertEqual(energies.shape[0], len(self.model.neural_networks)) + self.assertEqual( + energies[0], self.first_model((self.species, + self.coordinates)).energies) self.assertTrue( torch.isclose( energies[0], @@ -96,7 +96,7 @@ def testQBC(self): _, _, qbc = self.model.energies_qbcs((species, coordinates)) std[0] = std[0] / math.sqrt(5) std[1] = std[1] / math.sqrt(4) - self.assertTrue(torch.isclose(std, qbc).all()) + self.assertEqual(std, qbc) if __name__ == '__main__': diff --git a/tests/test_ase.py b/tests/test_ase.py index 23ffe56ce..3d74d47d2 100644 --- a/tests/test_ase.py +++ b/tests/test_ase.py @@ -21,7 +21,7 @@ def get_numeric_force(atoms, eps): return fn -class TestASE(unittest.TestCase): +class TestASE(torchani.testing.TestCase): def setUp(self): self.model = torchani.models.ANI1x(model_index=0).double() @@ -30,24 +30,19 @@ def testWithNumericalForceWithPBCEnabled(self): # Run a Langevin thermostat dynamic for 100 steps and after the dynamic # check once that the numerical and analytical force agree to a given # relative tolerance - relative_tolerance = 0.1 atoms = Diamond(symbol="C", pbc=True) calculator = self.model.ase() atoms.set_calculator(calculator) dyn = Langevin(atoms, 5 * units.fs, 30000000 * units.kB, 0.002) dyn.run(100) - f = torch.from_numpy(atoms.get_forces()) + f = atoms.get_forces() fn = get_numeric_force(atoms, 0.001) - df = (f - fn).abs().max() - avgf = f.abs().mean() - if avgf > 0: - self.assertLess(df / avgf, relative_tolerance) + self.assertEqual(f, fn, rtol=0.1, atol=0) def testWithNumericalStressWithPBCEnabled(self): # Run NPT dynamics for some steps and periodically check that the # numerical and analytical stresses agree up to a given # absolute difference - tolerance = 1e-5 filename = os.path.join(path, '../tools/generate-unit-test-expect/others/Benzene.json') benzene = read(filename) # set velocities to a very small value to avoid division by zero @@ -66,10 +61,9 @@ def testWithNumericalStressWithPBCEnabled(self): def test_stress(): stress = benzene.get_stress() numerical_stress = calculator.calculate_numerical_stress(benzene) - diff = torch.from_numpy(stress - numerical_stress).abs().max().item() - self.assertLess(diff, tolerance) - dyn.attach(test_stress, interval=5) - dyn.run(20) + self.assertEqual(stress, numerical_stress) + dyn.attach(test_stress, interval=30) + dyn.run(120) class TestASEWithPTI(unittest.TestCase): diff --git a/tests/test_cuaev.py b/tests/test_cuaev.py index 4ef47cab2..c36e4a772 100644 --- a/tests/test_cuaev.py +++ b/tests/test_cuaev.py @@ -7,7 +7,7 @@ @unittest.skipIf(not torchani.has_cuaev, "only valid when cuaev is installed") -class TestCUAEV(unittest.TestCase): +class TestCUAEV(torchani.testing.TestCase): def testJIT(self): def f(coordinates, species, Rcr: float, Rca: float, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species: int): diff --git a/tests/test_data.py b/tests/test_data.py index 4c7b29333..5c7d11a93 100644 --- a/tests/test_data.py +++ b/tests/test_data.py @@ -9,7 +9,7 @@ ani1x_sae_dict = {'H': -0.60095298, 'C': -38.08316124, 'N': -54.7077577, 'O': -75.19446356} -class TestData(unittest.TestCase): +class TestData(torchani.testing.TestCase): def testTensorShape(self): ds = torchani.data.load(dataset_path).subtract_self_energies(ani1x_sae_dict).species_to_indices().shuffle().collate(batch_size).cache() @@ -35,7 +35,7 @@ def testNoUnnecessaryPadding(self): def testReEnter(self): # make sure that a dataset can be iterated multiple times ds = torchani.data.load(dataset_path) - for d in ds: + for _ in ds: pass entered = False for d in ds: @@ -107,22 +107,19 @@ def testShapeInference(self): len(ds) def testSAE(self): - tolerance = 1e-5 shifter = torchani.EnergyShifter(None) torchani.data.load(dataset_path).subtract_self_energies(shifter) true_self_energies = torch.tensor([-19.354171758844188, -19.354171758844046, -54.712238523648587, -75.162829556770987], dtype=torch.float64) - diff = torch.abs(true_self_energies - shifter.self_energies) - for e in diff: - self.assertLess(e, tolerance) + self.assertEqual(true_self_energies, shifter.self_energies) def testDataloader(self): shifter = torchani.EnergyShifter(None) dataset = list(torchani.data.load(dataset_path).subtract_self_energies(shifter).species_to_indices().shuffle()) loader = torch.utils.data.DataLoader(dataset, batch_size=batch_size, collate_fn=torchani.data.collate_fn, num_workers=64) - for i in loader: + for _ in loader: pass diff --git a/tests/test_energies.py b/tests/test_energies.py index def79e194..b84def8bf 100644 --- a/tests/test_energies.py +++ b/tests/test_energies.py @@ -9,12 +9,11 @@ N = 97 -class TestEnergies(unittest.TestCase): +class TestEnergies(torchani.testing.TestCase): # tests the predicions for a torchani.nn.Sequential(AEVComputer(), # ANIModel(), EnergyShifter()) against precomputed values def setUp(self): - self.tolerance = 5e-5 model = torchani.models.ANI1x(model_index=0) self.aev_computer = model.aev_computer self.nnp = model.neural_networks @@ -30,8 +29,7 @@ def testIsomers(self): species = torch.from_numpy(species) energies = torch.from_numpy(energies).to(torch.float) energies_ = self.model((species, coordinates)).energies - max_diff = (energies - energies_).abs().max().item() - self.assertLess(max_diff, self.tolerance) + self.assertEqual(energies, energies_, exact_dtype=False) def testPadding(self): species_coordinates = [] @@ -50,8 +48,7 @@ def testPadding(self): species_coordinates) energies = torch.cat(energies) energies_ = self.model((species_coordinates['species'], species_coordinates['coordinates'])).energies - max_diff = (energies - energies_).abs().max().item() - self.assertLess(max_diff, self.tolerance) + self.assertEqual(energies, energies_, exact_dtype=False) class TestEnergiesEnergyShifterJIT(TestEnergies): diff --git a/tests/test_ensemble.py b/tests/test_ensemble.py index 9b90f8869..710ef9254 100644 --- a/tests/test_ensemble.py +++ b/tests/test_ensemble.py @@ -8,10 +8,10 @@ N = 10 -class TestEnsemble(unittest.TestCase): +class TestEnsemble(torchani.testing.TestCase): def setUp(self): - self.tol = 1e-5 + self.conformations = 20 ani1x = torchani.models.ANI1x() self.aev_computer = ani1x.aev_computer self.model_iterator = ani1x.neural_networks @@ -25,10 +25,8 @@ def _test_molecule(self, coordinates, species): energy2 = [m((species, coordinates))[1] for m in model_list] energy2 = sum(energy2) / len(model_list) force2 = torch.autograd.grad(energy2.sum(), coordinates)[0] - energy_diff = (energy1 - energy2).abs().max().item() - force_diff = (force1 - force2).abs().max().item() - self.assertLess(energy_diff, self.tol) - self.assertLess(force_diff, self.tol) + self.assertEqual(energy1, energy2) + self.assertEqual(force1, force2) def testGDB(self): for i in range(N): diff --git a/tests/test_forces.py b/tests/test_forces.py index 7985c8de7..01cecc9ba 100644 --- a/tests/test_forces.py +++ b/tests/test_forces.py @@ -8,10 +8,9 @@ N = 97 -class TestForce(unittest.TestCase): +class TestForce(torchani.testing.TestCase): def setUp(self): - self.tolerance = 1e-5 model = torchani.models.ANI1x(model_index=0) self.aev_computer = model.aev_computer self.nnp = model.neural_networks @@ -29,8 +28,7 @@ def testIsomers(self): _, energies = self.model((species, coordinates)) derivative = torch.autograd.grad(energies.sum(), coordinates)[0] - max_diff = (forces + derivative).abs().max().item() - self.assertLess(max_diff, self.tolerance) + self.assertEqual(forces, -derivative) def testPadding(self): species_coordinates = [] @@ -52,8 +50,7 @@ def testPadding(self): for coordinates, forces in coordinates_forces: derivative = torch.autograd.grad(energies, coordinates, retain_graph=True)[0] - max_diff = (forces + derivative).abs().max().item() - self.assertLess(max_diff, self.tolerance) + self.assertEqual(forces, -derivative) class TestForceJIT(TestForce): diff --git a/tests/test_grad.py b/tests/test_grad.py index 1a4777a93..0a6eb7656 100644 --- a/tests/test_grad.py +++ b/tests/test_grad.py @@ -7,7 +7,7 @@ path = os.path.dirname(os.path.realpath(__file__)) -class TestGrad(unittest.TestCase): +class TestGrad(torchani.testing.TestCase): # torch.autograd.gradcheck and torch.autograd.gradgradcheck verify that # the numerical and analytical gradient and hessian of a function # matches to within a given tolerance. diff --git a/tests/test_jit_builtin_models.py b/tests/test_jit_builtin_models.py index 614903db2..9ba53e0b5 100644 --- a/tests/test_jit_builtin_models.py +++ b/tests/test_jit_builtin_models.py @@ -8,7 +8,7 @@ dspath = os.path.join(path, '../dataset/ani-1x/sample.h5') -class TestBuiltinModelsJIT(unittest.TestCase): +class TestBuiltinModelsJIT(torchani.testing.TestCase): # Tests if JIT compiled models have the same output energies # as eager (non JIT) models @@ -22,7 +22,7 @@ def _test_model(self, model): input_ = (properties['species'], properties['coordinates'].float()) _, e = model(input_) _, e2 = torch.jit.script(model)(input_) - self.assertTrue(torch.allclose(e, e2)) + self.assertEqual(e, e2) def _test_ensemble(self, ensemble): self._test_model(ensemble) diff --git a/tests/test_neurochem.py b/tests/test_neurochem.py index 0b4d961bf..d9edfaf08 100644 --- a/tests/test_neurochem.py +++ b/tests/test_neurochem.py @@ -9,7 +9,7 @@ dspath = os.path.join(path, '../dataset/ani1-up_to_gdb4/ani_gdb_s01.h5') -class TestNeuroChem(unittest.TestCase): +class TestNeuroChem(torchani.testing.TestCase): def testNeuroChemTrainer(self): d = torch.device('cuda' if torch.cuda.is_available() else 'cpu') diff --git a/tests/test_padding.py b/tests/test_padding.py index ca45ec5c6..e82e8efb8 100644 --- a/tests/test_padding.py +++ b/tests/test_padding.py @@ -6,7 +6,7 @@ b = torchani.utils.broadcast_first_dim -class TestPaddings(unittest.TestCase): +class TestPaddings(torchani.testing.TestCase): def testVectorSpecies(self): species1 = torch.tensor([[0, 2, 3, 1]]) @@ -28,7 +28,7 @@ def testVectorSpecies(self): [3, 2, 0, 1, 0], [3, 2, 0, 1, 0], ]) - self.assertEqual((atomic_properties['species'] - expected_species).abs().max().item(), 0) + self.assertEqual(atomic_properties['species'], expected_species) self.assertEqual(atomic_properties['coordinates'].abs().max().item(), 0) def testTensorShape1NSpecies(self): @@ -51,7 +51,7 @@ def testTensorShape1NSpecies(self): [3, 2, 0, 1, 0], [3, 2, 0, 1, 0], ]) - self.assertEqual((atomic_properties['species'] - expected_species).abs().max().item(), 0) + self.assertEqual(atomic_properties['species'], expected_species) self.assertEqual(atomic_properties['coordinates'].abs().max().item(), 0) def testTensorSpecies(self): @@ -80,20 +80,17 @@ def testTensorSpecies(self): [3, 2, 0, 1, 0], [3, 2, 0, 1, 0], ]) - self.assertEqual((atomic_properties['species'] - expected_species).abs().max().item(), 0) + self.assertEqual(atomic_properties['species'], expected_species) self.assertEqual(atomic_properties['coordinates'].abs().max().item(), 0) def testPresentSpecies(self): species = torch.tensor([0, 1, 1, 0, 3, 7, -1, -1]) present_species = torchani.utils.present_species(species) expected = torch.tensor([0, 1, 3, 7]) - self.assertEqual((expected - present_species).abs().max().item(), 0) + self.assertEqual(expected, present_species) -class TestStripRedundantPadding(unittest.TestCase): - - def _assertTensorEqual(self, t1, t2): - self.assertEqual((t1 - t2).abs().max().item(), 0) +class TestStripRedundantPadding(torchani.testing.TestCase): def testStripRestore(self): species1 = torch.randint(4, (5, 4), dtype=torch.long) @@ -119,14 +116,14 @@ def testStripRestore(self): b({'species': species123[:5, ...], 'coordinates': coordinates123[:5, ...]})) species1_ = species_coordinates1_['species'] coordinates1_ = species_coordinates1_['coordinates'] - self._assertTensorEqual(species1_, species1) - self._assertTensorEqual(coordinates1_, coordinates1) + self.assertEqual(species1_, species1) + self.assertEqual(coordinates1_, coordinates1) species_coordinates12_ = torchani.utils.strip_redundant_padding( b({'species': species123[:7, ...], 'coordinates': coordinates123[:7, ...]})) species12_ = species_coordinates12_['species'] coordinates12_ = species_coordinates12_['coordinates'] - self._assertTensorEqual(species12_, species12) - self._assertTensorEqual(coordinates12_, coordinates12) + self.assertEqual(species12_, species12) + self.assertEqual(coordinates12_, coordinates12) if __name__ == '__main__': diff --git a/tests/test_periodic_table_indexing.py b/tests/test_periodic_table_indexing.py index 7d5da4a19..78d549eda 100644 --- a/tests/test_periodic_table_indexing.py +++ b/tests/test_periodic_table_indexing.py @@ -3,7 +3,7 @@ import torchani -class TestSpeciesConverter(unittest.TestCase): +class TestSpeciesConverter(torchani.testing.TestCase): def setUp(self): self.c = torchani.SpeciesConverter(['H', 'C', 'N', 'O']) @@ -19,7 +19,7 @@ def testSpeciesConverter(self): ], dtype=torch.long) dummy_coordinates = torch.empty(2, 5, 3) output = self.c((input_, dummy_coordinates)).species - self.assertTrue(torch.allclose(output, expect)) + self.assertEqual(output, expect) class TestSpeciesConverterJIT(TestSpeciesConverter): @@ -29,7 +29,7 @@ def setUp(self): self.c = torch.jit.script(self.c) -class TestBuiltinEnsemblePeriodicTableIndex(unittest.TestCase): +class TestBuiltinEnsemblePeriodicTableIndex(torchani.testing.TestCase): def setUp(self): self.model1 = torchani.models.ANI1x() @@ -48,16 +48,16 @@ def testCH4Ensemble(self): energy2 = self.model2((self.species2, self.coordinates)).energies derivative1 = torch.autograd.grad(energy1.sum(), self.coordinates)[0] derivative2 = torch.autograd.grad(energy2.sum(), self.coordinates)[0] - self.assertTrue(torch.allclose(energy1, energy2)) - self.assertTrue(torch.allclose(derivative1, derivative2)) + self.assertEqual(energy1, energy2) + self.assertEqual(derivative1, derivative2) def testCH4Single(self): energy1 = self.model1[0]((self.species1, self.coordinates)).energies energy2 = self.model2[0]((self.species2, self.coordinates)).energies derivative1 = torch.autograd.grad(energy1.sum(), self.coordinates)[0] derivative2 = torch.autograd.grad(energy2.sum(), self.coordinates)[0] - self.assertTrue(torch.allclose(energy1, energy2)) - self.assertTrue(torch.allclose(derivative1, derivative2)) + self.assertEqual(energy1, energy2) + self.assertEqual(derivative1, derivative2) if __name__ == '__main__': diff --git a/tests/test_structure_optim.py b/tests/test_structure_optim.py index aabfac448..3a374ce83 100644 --- a/tests/test_structure_optim.py +++ b/tests/test_structure_optim.py @@ -11,7 +11,7 @@ path = os.path.dirname(os.path.realpath(__file__)) -class TestStructureOptimization(unittest.TestCase): +class TestStructureOptimization(torchani.testing.TestCase): def setUp(self): self.tolerance = 1e-6 @@ -31,10 +31,7 @@ def testRMSE(self): opt = BFGS(atoms) opt.run() coordinates = atoms.get_positions() - coordinates = torch.from_numpy(coordinates) - distances = (old_coordinates - coordinates).norm(dim=1) - rmse = distances.mean() - self.assertLess(rmse, self.tolerance) + self.assertEqual(old_coordinates, coordinates) if __name__ == '__main__': diff --git a/tests/test_utils.py b/tests/test_utils.py index 188de67e0..18569c1e7 100644 --- a/tests/test_utils.py +++ b/tests/test_utils.py @@ -3,7 +3,7 @@ import torchani -class TestUtils(unittest.TestCase): +class TestUtils(torchani.testing.TestCase): def testChemicalSymbolsToInts(self): str2i = torchani.utils.ChemicalSymbolsToInts(['A', 'B', 'C', 'D', 'E', 'F']) diff --git a/tests/test_vibrational.py b/tests/test_vibrational.py index c0f7f28a5..b670d631a 100644 --- a/tests/test_vibrational.py +++ b/tests/test_vibrational.py @@ -13,7 +13,7 @@ path = os.path.join(path, '../dataset/xyz_files/H2O.xyz') -class TestVibrational(unittest.TestCase): +class TestVibrational(torchani.testing.TestCase): def testVibrationalWavenumbers(self): model = torchani.models.ANI1x().double() @@ -44,8 +44,7 @@ def testVibrationalWavenumbers(self): freq2, modes2, _, _ = torchani.utils.vibrational_analysis(masses[species], hessian) freq2 = freq2[6:].float() modes2 = modes2[6:] - ratio = freq2 / freq - self.assertLess((ratio - 1).abs().max(), 0.02) + self.assertEqual(freq, freq2, atol=0, rtol=0.02, exact_dtype=False) diff1 = (modes - modes2).abs().max(dim=-1).values.max(dim=-1).values diff2 = (modes + modes2).abs().max(dim=-1).values.max(dim=-1).values diff --git a/torchani/__init__.py b/torchani/__init__.py index 813140f36..0357e1627 100644 --- a/torchani/__init__.py +++ b/torchani/__init__.py @@ -39,6 +39,7 @@ from pkg_resources import get_distribution, DistributionNotFound import warnings import importlib_metadata +from . import testing has_cuaev = 'torchani.cuaev' in importlib_metadata.metadata(__package__).get_all('Provides') @@ -55,7 +56,7 @@ pass __all__ = ['AEVComputer', 'EnergyShifter', 'ANIModel', 'Ensemble', 'SpeciesConverter', - 'utils', 'neurochem', 'models', 'units', 'has_cuaev'] + 'utils', 'neurochem', 'models', 'units', 'has_cuaev', 'testing'] try: from . import ase # noqa: F401 diff --git a/torchani/testing.py b/torchani/testing.py new file mode 100644 index 000000000..7f5a51897 --- /dev/null +++ b/torchani/testing.py @@ -0,0 +1 @@ +from torch.testing._internal.common_utils import TestCase # noqa: F401 From b270d59d03aa4f76a008a214410a28113aeb90d8 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Fri, 13 Nov 2020 09:43:03 -0800 Subject: [PATCH 33/44] Cherry-pick roitberg-group#15 (#541) * Move parsing resource code to neurochem/ (#15) * Move parsing resource code to neurochem/ * fix bug * fix * fix Co-authored-by: Ignacio Pickering --- torchani/models.py | 59 +++------------------- torchani/neurochem/__init__.py | 3 +- torchani/neurochem/parse_resources.py | 73 +++++++++++++++++++++++++++ 3 files changed, 82 insertions(+), 53 deletions(-) create mode 100644 torchani/neurochem/parse_resources.py diff --git a/torchani/models.py b/torchani/models.py index c1c95e4f1..117cb4a9e 100644 --- a/torchani/models.py +++ b/torchani/models.py @@ -29,13 +29,8 @@ model0.species_to_tensor(['C', 'H', 'H', 'H', 'H']) """ import os -import io -import requests -import zipfile import torch -from distutils import dir_util from torch import Tensor -from . import neurochem from typing import Tuple, Optional, NamedTuple from .nn import SpeciesConverter, SpeciesEnergies from .aev import AEVComputer @@ -66,11 +61,14 @@ def __init__(self, species_converter, aev_computer, neural_networks, energy_shif @classmethod def _from_neurochem_resources(cls, info_file_path, periodic_table_index=False, model_index=0): + from . import neurochem # noqa + # this is used to load only 1 model (by default model 0) - consts, sae_file, ensemble_prefix, ensemble_size = cls._parse_neurochem_resources(info_file_path) + const_file, sae_file, ensemble_prefix, ensemble_size = neurochem.parse_neurochem_resources(info_file_path) if (model_index >= ensemble_size): raise ValueError("The ensemble size is only {}, model {} can't be loaded".format(ensemble_size, model_index)) + consts = neurochem.Constants(const_file) species_converter = SpeciesConverter(consts.species) aev_computer = AEVComputer(**consts) energy_shifter, sae_dict = neurochem.load_sae(sae_file, return_dict=True) @@ -82,51 +80,6 @@ def _from_neurochem_resources(cls, info_file_path, periodic_table_index=False, m return cls(species_converter, aev_computer, neural_networks, energy_shifter, species_to_tensor, consts, sae_dict, periodic_table_index) - @staticmethod - def _parse_neurochem_resources(info_file_path): - def get_resource(resource_path, file_path): - return os.path.join(resource_path, file_path) - - resource_path = os.path.join(os.path.dirname(__file__), 'resources/') - local_dir = os.path.expanduser('~/.local/torchani/') - repo_name = "ani-model-zoo" - tag_name = "ani-2x" - extracted_name = '{}-{}'.format(repo_name, tag_name) - url = "https://github.com/aiqm/{}/archive/{}.zip".format(repo_name, tag_name) - - if os.stat(get_resource(resource_path, info_file_path)).st_size == 0: - if not os.path.isfile(get_resource(local_dir, info_file_path)): - print('Downloading ANI model parameters ...') - resource_res = requests.get(url) - resource_zip = zipfile.ZipFile(io.BytesIO(resource_res.content)) - try: - resource_zip.extractall(resource_path) - except PermissionError: - resource_zip.extractall(local_dir) - resource_path = local_dir - - source = os.path.join(resource_path, extracted_name, "resources") - dir_util.copy_tree(source, resource_path) - dir_util.remove_tree(os.path.join(resource_path, extracted_name)) - - else: - resource_path = local_dir - - info_file = get_resource(resource_path, info_file_path) - - with open(info_file) as f: - # const_file: Path to the file with the builtin constants. - # sae_file: Path to the file with the Self Atomic Energies. - # ensemble_prefix: Prefix of the neurochem resource directories. - lines = [x.strip() for x in f.readlines()][:4] - const_file_path, sae_file_path, ensemble_prefix_path, ensemble_size = lines - const_file = get_resource(resource_path, const_file_path) - sae_file = get_resource(resource_path, sae_file_path) - ensemble_prefix = get_resource(resource_path, ensemble_prefix_path) - ensemble_size = int(ensemble_size) - consts = neurochem.Constants(const_file) - return consts, sae_file, ensemble_prefix, ensemble_size - def forward(self, species_coordinates: Tuple[Tensor, Tensor], cell: Optional[Tensor] = None, pbc: Optional[Tensor] = None) -> SpeciesEnergies: @@ -301,9 +254,11 @@ def atomic_energies(self, species_coordinates: Tuple[Tensor, Tensor], @classmethod def _from_neurochem_resources(cls, info_file_path, periodic_table_index=False): + from . import neurochem # noqa # this is used to load only 1 model (by default model 0) - consts, sae_file, ensemble_prefix, ensemble_size = cls._parse_neurochem_resources(info_file_path) + const_file, sae_file, ensemble_prefix, ensemble_size = neurochem.parse_neurochem_resources(info_file_path) + consts = neurochem.Constants(const_file) species_converter = SpeciesConverter(consts.species) aev_computer = AEVComputer(**consts) energy_shifter, sae_dict = neurochem.load_sae(sae_file, return_dict=True) diff --git a/torchani/neurochem/__init__.py b/torchani/neurochem/__init__.py index 001575e45..3e5e32b10 100644 --- a/torchani/neurochem/__init__.py +++ b/torchani/neurochem/__init__.py @@ -14,6 +14,7 @@ from ..nn import ANIModel, Ensemble, Gaussian, Sequential from ..utils import EnergyShifter, ChemicalSymbolsToInts from ..aev import AEVComputer +from .parse_resources import parse_neurochem_resources from torch.optim import AdamW from collections import OrderedDict from torchani.units import hartree2kcalmol @@ -644,4 +645,4 @@ def run(self): self.tensorboard.add_scalar('time_vs_epoch', elapsed, AdamW_scheduler.last_epoch) -__all__ = ['Constants', 'load_sae', 'load_model', 'load_model_ensemble', 'Trainer'] +__all__ = ['Constants', 'load_sae', 'load_model', 'load_model_ensemble', 'Trainer', 'parse_neurochem_resources'] diff --git a/torchani/neurochem/parse_resources.py b/torchani/neurochem/parse_resources.py new file mode 100644 index 000000000..a97783668 --- /dev/null +++ b/torchani/neurochem/parse_resources.py @@ -0,0 +1,73 @@ +import os +import io +import requests +import zipfile +from distutils import dir_util +from pathlib import Path + + +__all__ = ['parse_neurochem_resources'] + + +SUPPORTED_INFO_FILES = ['ani-1ccx_8x.info', 'ani-1x_8x.info', 'ani-2x_8x.info'] + + +def parse_neurochem_resources(info_file_path): + torchani_dir = Path(__file__).resolve().parent.parent.as_posix() + resource_path = os.path.join(torchani_dir, 'resources/') + print(resource_path) + local_dir = os.path.expanduser('~/.local/torchani/') + + resource_info = os.path.join(resource_path, info_file_path) + + if os.path.isfile(resource_info) and os.stat(resource_info).st_size > 0: + # No action needed if the info file can be located in the default path + pass + + elif os.path.isfile(os.path.join(local_dir, info_file_path)): + # if the info file is not located in the default path, ~/.local/torchani + # is tried as an alternative + resource_path = local_dir + + else: + # if all else fails files are downloaded and extracted ONLY if a + # correct info file path is passed, otherwise an error is raised + if info_file_path in SUPPORTED_INFO_FILES: + repo_name = "ani-model-zoo" + tag_name = "ani-2x" + extracted_name = '{}-{}'.format(repo_name, tag_name) + url = "https://github.com/aiqm/{}/archive/{}.zip".format(repo_name, tag_name) + + print('Downloading ANI model parameters ...') + resource_res = requests.get(url) + resource_zip = zipfile.ZipFile(io.BytesIO(resource_res.content)) + try: + resource_zip.extractall(resource_path) + except PermissionError: + resource_zip.extractall(local_dir) + resource_path = local_dir + source = os.path.join(resource_path, extracted_name, "resources") + dir_util.copy_tree(source, resource_path) + dir_util.remove_tree(os.path.join(resource_path, extracted_name)) + + else: + raise ValueError('File {0} could not be found either in {1} or {2}\n' + 'It is also not one of the supported builtin info files:' + ' {3}'.format(info_file_path, resource_path, local_dir, + SUPPORTED_INFO_FILES)) + + return _get_resources(resource_path, info_file_path) + + +def _get_resources(resource_path, info_file): + with open(os.path.join(resource_path, info_file)) as f: + # const_file: Path to the file with the builtin constants. + # sae_file: Path to the file with the Self Atomic Energies. + # ensemble_prefix: Prefix of the neurochem resource directories. + lines = [x.strip() for x in f.readlines()][:4] + const_file_path, sae_file_path, ensemble_prefix_path, ensemble_size = lines + const_file = os.path.join(resource_path, const_file_path) + sae_file = os.path.join(resource_path, sae_file_path) + ensemble_prefix = os.path.join(resource_path, ensemble_prefix_path) + ensemble_size = int(ensemble_size) + return const_file, sae_file, ensemble_prefix, ensemble_size From e67a2ad5505be6b4bfe0c12cfae9c43cd64472aa Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Fri, 13 Nov 2020 10:20:51 -0800 Subject: [PATCH 34/44] Cherry-pick roitberg-group#22 (#546) * commit farhads and jinzes changes to fix some bugs [WIP] (#22) * commit farhads and jinzes changes to fix some bugs * Add tests for correct inputs * add missing * fix Co-authored-by: Ignacio Pickering --- tests/test_energies.py | 23 +++++++++++++++++++++++ torchani/aev.py | 2 ++ torchani/nn.py | 2 ++ 3 files changed, 27 insertions(+) diff --git a/tests/test_energies.py b/tests/test_energies.py index b84def8bf..13a9b060f 100644 --- a/tests/test_energies.py +++ b/tests/test_energies.py @@ -9,6 +9,29 @@ N = 97 +class TestCorrectInput(torchani.testing.TestCase): + + def setUp(self): + self.model = torchani.models.ANI1x(model_index=0, periodic_table_index=False) + self.converter = torchani.nn.SpeciesConverter(['H', 'C', 'N', 'O']) + self.aev_computer = self.model.aev_computer + self.ani_model = self.model.neural_networks + + def testUnknownSpecies(self): + # unsupported atomic number raises a value error + self.assertRaises(ValueError, self.converter, (torch.tensor([[1, 1, 7, 10]]), torch.zeros((1, 4, 3)))) + # larger index than supported by the model raises a value error + self.assertRaises(ValueError, self.model, (torch.tensor([[0, 1, 2, 4]]), torch.zeros((1, 4, 3)))) + + def testIncorrectShape(self): + # non matching shapes between species and coordinates + self.assertRaises(AssertionError, self.model, (torch.tensor([[0, 1, 2, 3]]), torch.zeros((1, 3, 3)))) + self.assertRaises(AssertionError, self.aev_computer, (torch.tensor([[0, 1, 2, 3]]), torch.zeros((1, 3, 3)))) + self.assertRaises(AssertionError, self.ani_model, (torch.tensor([[0, 1, 2, 3]]), torch.zeros((1, 3, 384)))) + self.assertRaises(AssertionError, self.model, (torch.tensor([[0, 1, 2, 3]]), torch.zeros((1, 4, 4)))) + self.assertRaises(AssertionError, self.model, (torch.tensor([0, 1, 2, 3]), torch.zeros((4, 3)))) + + class TestEnergies(torchani.testing.TestCase): # tests the predicions for a torchani.nn.Sequential(AEVComputer(), # ANIModel(), EnergyShifter()) against precomputed values diff --git a/torchani/aev.py b/torchani/aev.py index 48de85b8e..95128059e 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -470,7 +470,9 @@ def forward(self, input_: Tuple[Tensor, Tensor], unchanged, and AEVs is a tensor of shape ``(N, A, self.aev_length())`` """ species, coordinates = input_ + assert species.dim() == 2 assert species.shape == coordinates.shape[:-1] + assert coordinates.shape[-1] == 3 if cell is None and pbc is None: aev = compute_aev(species, coordinates, self.triu_index, self.constants(), self.sizes, None) diff --git a/torchani/nn.py b/torchani/nn.py index b941a406a..60089ca70 100644 --- a/torchani/nn.py +++ b/torchani/nn.py @@ -55,6 +55,8 @@ def forward(self, species_aev: Tuple[Tensor, Tensor], # type: ignore cell: Optional[Tensor] = None, pbc: Optional[Tensor] = None) -> SpeciesEnergies: species, aev = species_aev + assert species.shape == aev.shape[:-1] + atomic_energies = self._atomic_energies((species, aev)) # shape of atomic energies is (C, A) return SpeciesEnergies(species, torch.sum(atomic_energies, dim=1)) From 12422dd1d94508d09bbfd2929838177d10563308 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Sat, 14 Nov 2020 15:54:38 -0800 Subject: [PATCH 35/44] More about cuaev (#547) * More about cuaev * Update setup.py * save * clang-format --- setup.py | 3 +-- tests/test_cuaev.py | 24 +++++++++++++++---- torchani/__init__.py | 15 +++--------- torchani/aev.py | 37 +++++++++++++++++++++++++++++- torchani/cuaev/{aev.cpp => aev.cu} | 12 ++++++++++ torchani/testing.py | 2 +- 6 files changed, 73 insertions(+), 20 deletions(-) rename torchani/cuaev/{aev.cpp => aev.cu} (68%) diff --git a/setup.py b/setup.py index 757e2dd23..ff7c5d520 100644 --- a/setup.py +++ b/setup.py @@ -61,8 +61,7 @@ def cuda_extension(): pkg='torchani.cuaev', sources=glob.glob('torchani/cuaev/*'), include_dirs=maybe_download_cub(), - extra_compile_args={'cxx': ['-std=c++14'], 'nvcc': nvcc_args}, - optional=True) + extra_compile_args={'cxx': ['-std=c++14'], 'nvcc': nvcc_args}) def cuaev_kwargs(): diff --git a/tests/test_cuaev.py b/tests/test_cuaev.py index c36e4a772..eabb8df1b 100644 --- a/tests/test_cuaev.py +++ b/tests/test_cuaev.py @@ -1,21 +1,37 @@ import torchani import unittest import torch +import os +from torchani.testing import TestCase, make_tensor skipIfNoGPU = unittest.skipIf(not torch.cuda.is_available(), 'There is no device to run this test') -@unittest.skipIf(not torchani.has_cuaev, "only valid when cuaev is installed") -class TestCUAEV(torchani.testing.TestCase): +@unittest.skipIf(not torchani.aev.has_cuaev, "only valid when cuaev is installed") +class TestCUAEVNoGPU(TestCase): - def testJIT(self): + def testSimple(self): def f(coordinates, species, Rcr: float, Rca: float, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species: int): return torch.ops.cuaev.cuComputeAEV(coordinates, species, Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species) s = torch.jit.script(f) self.assertIn("cuaev::cuComputeAEV", str(s.graph)) - @skipIfNoGPU + def testAEVComputer(self): + path = os.path.dirname(os.path.realpath(__file__)) + const_file = os.path.join(path, '../torchani/resources/ani-1x_8x/rHCNO-5.2R_16-3.5A_a4-8.params') # noqa: E501 + consts = torchani.neurochem.Constants(const_file) + aev_computer = torchani.AEVComputer(**consts, use_cuda_extension=True) + s = torch.jit.script(aev_computer) + # Computation of AEV using cuaev when there is no atoms does not require CUDA, and can be run without GPU + species = make_tensor((8, 0), 'cpu', torch.int64, low=-1, high=4) + coordinates = make_tensor((8, 0, 3), 'cpu', torch.float32, low=-5, high=5) + self.assertIn("cuaev::cuComputeAEV", str(s.graph_for((species, coordinates)))) + + +@unittest.skipIf(not torchani.aev.has_cuaev, "only valid when cuaev is installed") +@skipIfNoGPU +class TestCUAEV(TestCase): def testHello(self): pass diff --git a/torchani/__init__.py b/torchani/__init__.py index 0357e1627..6bb642295 100644 --- a/torchani/__init__.py +++ b/torchani/__init__.py @@ -38,17 +38,8 @@ from . import units from pkg_resources import get_distribution, DistributionNotFound import warnings -import importlib_metadata from . import testing -has_cuaev = 'torchani.cuaev' in importlib_metadata.metadata(__package__).get_all('Provides') - -if has_cuaev: - # We need to import torchani.cuaev to tell PyTorch to initialize torch.ops.cuaev - from . import cuaev # type: ignore # noqa: F401 -else: - warnings.warn("cuaev not installed") - try: __version__ = get_distribution(__name__).version except DistributionNotFound: @@ -56,16 +47,16 @@ pass __all__ = ['AEVComputer', 'EnergyShifter', 'ANIModel', 'Ensemble', 'SpeciesConverter', - 'utils', 'neurochem', 'models', 'units', 'has_cuaev', 'testing'] + 'utils', 'neurochem', 'models', 'units', 'testing'] try: from . import ase # noqa: F401 __all__.append('ase') except ImportError: - pass + warnings.warn("Dependency not satisfied, torchani.ase will not be available") try: from . import data # noqa: F401 __all__.append('data') except ImportError: - pass + warnings.warn("Dependency not satisfied, torchani.data will not be available") diff --git a/torchani/aev.py b/torchani/aev.py index 95128059e..7bdb9fcd6 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -4,6 +4,16 @@ import math from typing import Tuple, Optional, NamedTuple import sys +import warnings +import importlib_metadata + +has_cuaev = 'torchani.cuaev' in importlib_metadata.metadata(__package__).get_all('Provides') + +if has_cuaev: + # We need to import torchani.cuaev to tell PyTorch to initialize torch.ops.cuaev + from . import cuaev # type: ignore # noqa: F401 +else: + warnings.warn("cuaev not installed") if sys.version_info[:2] < (3, 7): class FakeFinal: @@ -314,6 +324,20 @@ def compute_aev(species: Tensor, coordinates: Tensor, triu_index: Tensor, return torch.cat([radial_aev, angular_aev], dim=-1) +def compute_cuaev(species: Tensor, coordinates: Tensor, triu_index: Tensor, + constants: Tuple[float, Tensor, Tensor, float, Tensor, Tensor, Tensor, Tensor], + num_species: int, cell_shifts: Optional[Tuple[Tensor, Tensor]]) -> Tensor: + Rcr, EtaR, ShfR, Rca, ShfZ, EtaA, Zeta, ShfA = constants + + assert cell_shifts is None, "Current implementation of cuaev does not support pbc." + species_int = species.to(torch.int32) + return torch.ops.cuaev.cuComputeAEV(coordinates, species_int, Rcr, Rca, EtaR.flatten(), ShfR.flatten(), EtaA.flatten(), Zeta.flatten(), ShfA.flatten(), ShfZ.flatten(), num_species) + + +if not has_cuaev: + compute_cuaev = torch.jit.unused(compute_cuaev) + + class AEVComputer(torch.nn.Module): r"""The AEV computer that takes coordinates as input and outputs aevs. @@ -350,14 +374,20 @@ class AEVComputer(torch.nn.Module): aev_length: Final[int] sizes: Final[Tuple[int, int, int, int, int]] triu_index: Tensor + use_cuda_extension: Final[bool] - def __init__(self, Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species): + def __init__(self, Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species, use_cuda_extension=False): super().__init__() self.Rcr = Rcr self.Rca = Rca assert Rca <= Rcr, "Current implementation of AEVComputer assumes Rca <= Rcr" self.num_species = num_species + # cuda aev + if use_cuda_extension: + assert has_cuaev, "AEV cuda extension is not installed" + self.use_cuda_extension = use_cuda_extension + # convert constant tensors to a ready-to-broadcast shape # shape convension (..., EtaR, ShfR) self.register_buffer('EtaR', EtaR.view(-1, 1)) @@ -474,6 +504,11 @@ def forward(self, input_: Tuple[Tensor, Tensor], assert species.shape == coordinates.shape[:-1] assert coordinates.shape[-1] == 3 + if self.use_cuda_extension: + assert (cell is None and pbc is None), "cuaev does not support PBC" + aev = compute_cuaev(species, coordinates, self.triu_index, self.constants(), self.num_species, None) + return SpeciesAEV(species, aev) + if cell is None and pbc is None: aev = compute_aev(species, coordinates, self.triu_index, self.constants(), self.sizes, None) else: diff --git a/torchani/cuaev/aev.cpp b/torchani/cuaev/aev.cu similarity index 68% rename from torchani/cuaev/aev.cpp rename to torchani/cuaev/aev.cu index 12df04e80..b3f172583 100644 --- a/torchani/cuaev/aev.cpp +++ b/torchani/cuaev/aev.cu @@ -1,5 +1,10 @@ #include +#include +#include + +__global__ void run() { printf("Hello World"); } + template torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, double Rcr_, double Rca_, torch::Tensor EtaR_t, @@ -9,6 +14,13 @@ torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, ScalarRealT Rcr = Rcr_; ScalarRealT Rca = Rca_; int num_species = num_species_; + if (species_t.numel() == 0) { + return coordinates_t; + } + + cudaStream_t stream = at::cuda::getCurrentCUDAStream(); + run<<<1, 1, 0, stream>>>(); + return coordinates_t; } TORCH_LIBRARY(cuaev, m) { m.def("cuComputeAEV", &cuComputeAEV); } diff --git a/torchani/testing.py b/torchani/testing.py index 7f5a51897..c1c581626 100644 --- a/torchani/testing.py +++ b/torchani/testing.py @@ -1 +1 @@ -from torch.testing._internal.common_utils import TestCase # noqa: F401 +from torch.testing._internal.common_utils import TestCase, make_tensor # noqa: F401 From 57dd26bfaa80f2a5f871ac75fac42830559a40e3 Mon Sep 17 00:00:00 2001 From: Ignacio Pickering Date: Tue, 17 Nov 2020 12:51:19 -0500 Subject: [PATCH 36/44] Add code snippet to save validation and training sets in nnp_training (#548) --- .gitignore | 1 + examples/nnp_training.py | 29 ++++++++++++++++++++++++++--- 2 files changed, 27 insertions(+), 3 deletions(-) diff --git a/.gitignore b/.gitignore index 2c09df416..b6c84658a 100644 --- a/.gitignore +++ b/.gitignore @@ -39,3 +39,4 @@ Untitled.ipynb htmlcov/ /include training_outputs/ +examples/dataset.pkl diff --git a/examples/nnp_training.py b/examples/nnp_training.py index df70f66ad..58efdb142 100644 --- a/examples/nnp_training.py +++ b/examples/nnp_training.py @@ -39,6 +39,7 @@ import math import torch.utils.tensorboard import tqdm +import pickle # helper function to convert energy unit from Hartree to kcal/mol from torchani.units import hartree2kcalmol @@ -95,9 +96,31 @@ dspath = os.path.join(path, '../dataset/ani1-up_to_gdb4/ani_gdb_s01.h5') batch_size = 2560 -training, validation = torchani.data.load(dspath).subtract_self_energies(energy_shifter, species_order).species_to_indices(species_order).shuffle().split(0.8, None) -training = training.collate(batch_size).cache() -validation = validation.collate(batch_size).cache() +pickled_dataset_path = 'dataset.pkl' + +# We pickle the dataset after loading to ensure we use the same validation set +# each time we restart training, otherwise we risk mixing the validation and +# training sets on each restart. +if os.path.isfile(pickled_dataset_path): + print(f'Unpickling preprocessed dataset found in {pickled_dataset_path}') + with open(pickled_dataset_path, 'rb') as f: + dataset = pickle.load(f) + training = dataset['training'].collate(batch_size).cache() + validation = dataset['validation'].collate(batch_size).cache() + energy_shifter.self_energies = dataset['self_energies'].to(device) +else: + print(f'Processing dataset in {dspath}') + training, validation = torchani.data.load(dspath)\ + .subtract_self_energies(energy_shifter, species_order)\ + .species_to_indices(species_order)\ + .shuffle()\ + .split(0.8, None) + with open(pickled_dataset_path, 'wb') as f: + pickle.dump({'training': training, + 'validation': validation, + 'self_energies': energy_shifter.self_energies.cpu()}, f) + training = training.collate(batch_size).cache() + validation = validation.collate(batch_size).cache() print('Self atomic energies: ', energy_shifter.self_energies) ############################################################################### From 656aa03708dae8e95119f83bd09506009f0823ff Mon Sep 17 00:00:00 2001 From: akkamesh Date: Tue, 17 Nov 2020 10:50:17 -0800 Subject: [PATCH 37/44] CUDA port for AEV computation (#516) * cuda port for aev computation * benchmark, setup and import * fix bug * fix flake8 and jit * fix collections.abc for python>3.7 * setup gitingore * format code with formatter * ignore more * Use torch API to set streams * Use pytorch's caching allocator * empty line * fix * cuaev correntness testr, instruction of install on readme * readme * fix readme * fix readme * fix readme * fix readme * add usage in readme * fix readme * add test in readme * fix readme * -std=c++14 * bug fix - add async data copy * bug fix - add missing stream sync * code refactor and cosmetic changes * aev benchmark for big protein * remove mdtraj * remove print * move pdb to dataset folder * cosmetic changes * Move torchani/extensions -> torchani/cuaev * clang-format -i * cleanup * return aev from cuComputeAEV * Update aev.py * Update aev.py * fix flake8 * fix LGTM unused local variable * clang-format * fix * save * install change Co-authored-by: richard Co-authored-by: Xiang Gao --- .gitignore | 7 +- README.md | 1 + dataset/pdb/1hz5.pdb | 975 +++++ dataset/pdb/6W8H.pdb | 7268 +++++++++++++++++++++++++++++++ dataset/pdb/small.pdb | 264 ++ setup.py | 2 +- tests/test_cuaev.py | 71 +- tools/aev-benchmark-size.py | 96 + tools/training-aev-benchmark.py | 260 ++ torchani/aev.py | 1 + torchani/cuaev/README.md | 49 + torchani/cuaev/aev.cu | 614 ++- 12 files changed, 9572 insertions(+), 36 deletions(-) create mode 100644 dataset/pdb/1hz5.pdb create mode 100644 dataset/pdb/6W8H.pdb create mode 100644 dataset/pdb/small.pdb create mode 100644 tools/aev-benchmark-size.py create mode 100644 tools/training-aev-benchmark.py create mode 100644 torchani/cuaev/README.md diff --git a/.gitignore b/.gitignore index b6c84658a..2b6893eb1 100644 --- a/.gitignore +++ b/.gitignore @@ -5,7 +5,9 @@ a.out /test.py /.vscode /build* -/.eggs +.eggs +*.egg-info +*.ninja /torchani.egg-info /*.h5 /*.hdf5 @@ -19,6 +21,9 @@ benchmark_xyz /*.ipt /*.params /*.dat +*.o +*.so +*.ninja_log /tmp *_cache datacache diff --git a/README.md b/README.md index a2a616936..f76196c28 100644 --- a/README.md +++ b/README.md @@ -61,6 +61,7 @@ To run the tests and examples, you must manually download a data package ./download.sh ``` +(Optional) To install AEV CUDA Extension (speedup for AEV computation), please follow the instruction at [torchani/cuaev](https://github.com/aiqm/torchani/tree/master/torchani/cuaev). # Citation diff --git a/dataset/pdb/1hz5.pdb b/dataset/pdb/1hz5.pdb new file mode 100644 index 000000000..18defe1f7 --- /dev/null +++ b/dataset/pdb/1hz5.pdb @@ -0,0 +1,975 @@ +ATOM 1 N MET 1 -10.603 53.989 38.777 1.00 0.00 N +ATOM 2 H1 MET 1 -9.601 54.066 38.681 1.00 0.00 H +ATOM 3 H2 MET 1 -10.837 53.027 38.976 1.00 0.00 H +ATOM 4 H3 MET 1 -10.928 54.724 39.388 1.00 0.00 H +ATOM 5 CA MET 1 -11.207 54.272 37.477 1.00 0.00 C +ATOM 6 HA MET 1 -11.788 53.415 37.136 1.00 0.00 H +ATOM 7 CB MET 1 -12.140 55.480 37.597 1.00 0.00 C +ATOM 8 HB2 MET 1 -11.537 56.320 37.941 1.00 0.00 H +ATOM 9 HB3 MET 1 -12.523 55.693 36.599 1.00 0.00 H +ATOM 10 CG MET 1 -13.304 55.268 38.551 1.00 0.00 C +ATOM 11 HG2 MET 1 -12.904 54.914 39.501 1.00 0.00 H +ATOM 12 HG3 MET 1 -13.799 56.228 38.701 1.00 0.00 H +ATOM 13 SD MET 1 -14.504 54.072 37.931 1.00 0.00 S +ATOM 14 CE MET 1 -13.975 52.580 38.762 1.00 0.00 C +ATOM 15 HE1 MET 1 -14.028 52.726 39.841 1.00 0.00 H +ATOM 16 HE2 MET 1 -14.625 51.754 38.475 1.00 0.00 H +ATOM 17 HE3 MET 1 -12.948 52.349 38.477 1.00 0.00 H +ATOM 18 C MET 1 -10.218 54.512 36.339 1.00 0.00 C +ATOM 19 O MET 1 -10.628 54.832 35.226 1.00 0.00 O +ATOM 20 N GLU 2 -8.923 54.356 36.600 1.00 0.00 N +ATOM 21 H GLU 2 -8.597 54.111 37.524 1.00 0.00 H +ATOM 22 CA GLU 2 -7.930 54.580 35.553 1.00 0.00 C +ATOM 23 HA GLU 2 -8.021 55.597 35.172 1.00 0.00 H +ATOM 24 CB GLU 2 -6.514 54.387 36.099 1.00 0.00 C +ATOM 25 HB2 GLU 2 -5.820 54.724 35.329 1.00 0.00 H +ATOM 26 HB3 GLU 2 -6.416 55.023 36.979 1.00 0.00 H +ATOM 27 CG GLU 2 -6.195 52.955 36.473 1.00 0.00 C +ATOM 28 HG2 GLU 2 -7.018 52.557 37.067 1.00 0.00 H +ATOM 29 HG3 GLU 2 -6.115 52.394 35.542 1.00 0.00 H +ATOM 30 CD GLU 2 -4.903 52.826 37.252 1.00 0.00 C +ATOM 31 OE1 GLU 2 -4.491 53.801 37.931 1.00 0.00 O +ATOM 32 OE2 GLU 2 -4.309 51.729 37.198 1.00 0.00 O +ATOM 33 C GLU 2 -8.163 53.634 34.378 1.00 0.00 C +ATOM 34 O GLU 2 -8.600 52.499 34.555 1.00 0.00 O +ATOM 35 N GLU 3 -7.868 54.118 33.177 1.00 0.00 N +ATOM 36 H GLU 3 -7.521 55.062 33.088 1.00 0.00 H +ATOM 37 CA GLU 3 -8.047 53.330 31.962 1.00 0.00 C +ATOM 38 HA GLU 3 -8.255 52.286 32.196 1.00 0.00 H +ATOM 39 CB GLU 3 -9.216 53.891 31.140 1.00 0.00 C +ATOM 40 HB2 GLU 3 -10.135 53.826 31.723 1.00 0.00 H +ATOM 41 HB3 GLU 3 -9.018 54.933 30.890 1.00 0.00 H +ATOM 42 CG GLU 3 -9.368 53.089 29.869 1.00 0.00 C +ATOM 43 HG2 GLU 3 -8.450 53.154 29.286 1.00 0.00 H +ATOM 44 HG3 GLU 3 -9.567 52.047 30.119 1.00 0.00 H +ATOM 45 CD GLU 3 -10.531 53.647 29.052 1.00 0.00 C +ATOM 46 OE1 GLU 3 -10.266 54.555 28.219 1.00 0.00 O +ATOM 47 OE2 GLU 3 -11.673 53.160 29.268 1.00 0.00 O +ATOM 48 C GLU 3 -6.767 53.372 31.139 1.00 0.00 C +ATOM 49 O GLU 3 -6.349 54.436 30.676 1.00 0.00 O +ATOM 50 N VAL 4 -6.124 52.222 30.976 1.00 0.00 N +ATOM 51 H VAL 4 -6.462 51.363 31.387 1.00 0.00 H +ATOM 52 CA VAL 4 -4.910 52.174 30.182 1.00 0.00 C +ATOM 53 HA VAL 4 -4.790 53.082 29.591 1.00 0.00 H +ATOM 54 CB VAL 4 -3.637 51.974 31.048 1.00 0.00 C +ATOM 55 HB VAL 4 -2.759 52.014 30.404 1.00 0.00 H +ATOM 56 CG1 VAL 4 -3.539 53.062 32.105 1.00 0.00 C +ATOM 57 HG11 VAL 4 -4.417 53.023 32.750 1.00 0.00 H +ATOM 58 HG12 VAL 4 -2.641 52.908 32.704 1.00 0.00 H +ATOM 59 HG13 VAL 4 -3.489 54.037 31.620 1.00 0.00 H +ATOM 60 CG2 VAL 4 -3.646 50.601 31.680 1.00 0.00 C +ATOM 61 HG21 VAL 4 -3.669 49.841 30.899 1.00 0.00 H +ATOM 62 HG22 VAL 4 -2.748 50.473 32.285 1.00 0.00 H +ATOM 63 HG23 VAL 4 -4.527 50.497 32.313 1.00 0.00 H +ATOM 64 C VAL 4 -4.994 51.011 29.215 1.00 0.00 C +ATOM 65 O VAL 4 -5.908 50.185 29.289 1.00 0.00 O +ATOM 66 N THR 5 -4.038 50.960 28.302 1.00 0.00 N +ATOM 67 H THR 5 -3.329 51.678 28.271 1.00 0.00 H +ATOM 68 CA THR 5 -3.962 49.875 27.340 1.00 0.00 C +ATOM 69 HA THR 5 -4.751 49.156 27.561 1.00 0.00 H +ATOM 70 CB THR 5 -4.139 50.371 25.889 1.00 0.00 C +ATOM 71 HB THR 5 -3.384 51.128 25.675 1.00 0.00 H +ATOM 72 CG2 THR 5 -3.984 49.208 24.913 1.00 0.00 C +ATOM 73 HG21 THR 5 -4.739 48.451 25.126 1.00 0.00 H +ATOM 74 HG22 THR 5 -4.111 49.570 23.893 1.00 0.00 H +ATOM 75 HG23 THR 5 -2.991 48.771 25.022 1.00 0.00 H +ATOM 76 OG1 THR 5 -5.446 50.936 25.730 1.00 0.00 O +ATOM 77 HG1 THR 5 -5.554 51.244 24.827 1.00 0.00 H +ATOM 78 C THR 5 -2.583 49.240 27.461 1.00 0.00 C +ATOM 79 O THR 5 -1.569 49.934 27.409 1.00 0.00 O +ATOM 80 N ILE 6 -2.551 47.928 27.657 1.00 0.00 N +ATOM 81 H ILE 6 -3.411 47.403 27.724 1.00 0.00 H +ATOM 82 CA ILE 6 -1.289 47.201 27.737 1.00 0.00 C +ATOM 83 HA ILE 6 -0.458 47.895 27.861 1.00 0.00 H +ATOM 84 CB ILE 6 -1.285 46.179 28.898 1.00 0.00 C +ATOM 85 HB ILE 6 -2.133 45.503 28.787 1.00 0.00 H +ATOM 86 CG2 ILE 6 0.015 45.373 28.875 1.00 0.00 C +ATOM 87 HG21 ILE 6 0.864 46.048 28.987 1.00 0.00 H +ATOM 88 HG22 ILE 6 0.012 44.655 29.695 1.00 0.00 H +ATOM 89 HG23 ILE 6 0.097 44.841 27.927 1.00 0.00 H +ATOM 90 CG1 ILE 6 -1.464 46.904 30.240 1.00 0.00 C +ATOM 91 HG12 ILE 6 -2.413 47.437 30.191 1.00 0.00 H +ATOM 92 HG13 ILE 6 -1.519 46.137 31.013 1.00 0.00 H +ATOM 93 CD1 ILE 6 -0.353 47.880 30.575 1.00 0.00 C +ATOM 94 HD11 ILE 6 -0.298 48.648 29.803 1.00 0.00 H +ATOM 95 HD12 ILE 6 -0.558 48.348 31.538 1.00 0.00 H +ATOM 96 HD13 ILE 6 0.597 47.347 30.625 1.00 0.00 H +ATOM 97 C ILE 6 -1.177 46.445 26.414 1.00 0.00 C +ATOM 98 O ILE 6 -2.097 45.724 26.034 1.00 0.00 O +ATOM 99 N LYS 7 -0.065 46.622 25.708 1.00 0.00 N +ATOM 100 H LYS 7 0.674 47.220 26.049 1.00 0.00 H +ATOM 101 CA LYS 7 0.129 45.940 24.430 1.00 0.00 C +ATOM 102 HA LYS 7 -0.836 45.609 24.046 1.00 0.00 H +ATOM 103 CB LYS 7 0.775 46.868 23.397 1.00 0.00 C +ATOM 104 HB2 LYS 7 1.777 47.089 23.765 1.00 0.00 H +ATOM 105 HB3 LYS 7 0.846 46.297 22.471 1.00 0.00 H +ATOM 106 CG LYS 7 0.036 48.165 23.135 1.00 0.00 C +ATOM 107 HG2 LYS 7 -0.509 48.081 22.195 1.00 0.00 H +ATOM 108 HG3 LYS 7 -0.668 48.345 23.948 1.00 0.00 H +ATOM 109 CD LYS 7 1.024 49.331 23.049 1.00 0.00 C +ATOM 110 HD2 LYS 7 1.629 49.222 22.149 1.00 0.00 H +ATOM 111 HD3 LYS 7 0.469 50.268 23.002 1.00 0.00 H +ATOM 112 CE LYS 7 1.940 49.340 24.284 1.00 0.00 C +ATOM 113 HE2 LYS 7 1.293 49.126 25.135 1.00 0.00 H +ATOM 114 HE3 LYS 7 2.637 48.514 24.142 1.00 0.00 H +ATOM 115 NZ LYS 7 2.700 50.590 24.542 1.00 0.00 N +ATOM 116 HZ1 LYS 7 2.054 51.355 24.674 1.00 0.00 H +ATOM 117 HZ2 LYS 7 3.262 50.477 25.373 1.00 0.00 H +ATOM 118 HZ3 LYS 7 3.300 50.788 23.754 1.00 0.00 H +ATOM 119 C LYS 7 1.051 44.754 24.626 1.00 0.00 C +ATOM 120 O LYS 7 2.167 44.915 25.115 1.00 0.00 O +ATOM 121 N ALA 8 0.586 43.568 24.244 1.00 0.00 N +ATOM 122 H ALA 8 -0.351 43.482 23.876 1.00 0.00 H +ATOM 123 CA ALA 8 1.401 42.362 24.351 1.00 0.00 C +ATOM 124 HA ALA 8 2.295 42.537 24.950 1.00 0.00 H +ATOM 125 CB ALA 8 0.605 41.237 24.986 1.00 0.00 C +ATOM 126 HB1 ALA 8 -0.289 41.044 24.393 1.00 0.00 H +ATOM 127 HB2 ALA 8 1.217 40.336 25.025 1.00 0.00 H +ATOM 128 HB3 ALA 8 0.315 41.522 25.997 1.00 0.00 H +ATOM 129 C ALA 8 1.851 41.947 22.952 1.00 0.00 C +ATOM 130 O ALA 8 1.023 41.575 22.117 1.00 0.00 O +ATOM 131 N ASN 9 3.154 42.030 22.699 1.00 0.00 N +ATOM 132 H ASN 9 3.788 42.360 23.413 1.00 0.00 H +ATOM 133 CA ASN 9 3.711 41.632 21.409 1.00 0.00 C +ATOM 134 HA ASN 9 2.937 41.692 20.644 1.00 0.00 H +ATOM 135 CB ASN 9 4.866 42.544 21.007 1.00 0.00 C +ATOM 136 HB2 ASN 9 5.597 42.549 21.815 1.00 0.00 H +ATOM 137 HB3 ASN 9 5.330 42.157 20.100 1.00 0.00 H +ATOM 138 CG ASN 9 4.420 43.961 20.753 1.00 0.00 C +ATOM 139 OD1 ASN 9 3.386 44.189 20.126 1.00 0.00 O +ATOM 140 ND2 ASN 9 5.202 44.927 21.228 1.00 0.00 N +ATOM 141 HD21 ASN 9 4.948 45.894 21.085 1.00 0.00 H +ATOM 142 HD22 ASN 9 6.046 44.689 21.729 1.00 0.00 H +ATOM 143 C ASN 9 4.225 40.214 21.582 1.00 0.00 C +ATOM 144 O ASN 9 5.205 39.981 22.291 1.00 0.00 O +ATOM 145 N LEU 10 3.559 39.269 20.933 1.00 0.00 N +ATOM 146 H LEU 10 2.754 39.507 20.371 1.00 0.00 H +ATOM 147 CA LEU 10 3.933 37.867 21.044 1.00 0.00 C +ATOM 148 HA LEU 10 4.535 37.710 21.939 1.00 0.00 H +ATOM 149 CB LEU 10 2.672 36.996 21.142 1.00 0.00 C +ATOM 150 HB2 LEU 10 2.291 36.957 20.121 1.00 0.00 H +ATOM 151 HB3 LEU 10 3.013 36.004 21.440 1.00 0.00 H +ATOM 152 CG LEU 10 1.555 37.458 22.087 1.00 0.00 C +ATOM 153 HG LEU 10 1.116 38.380 21.706 1.00 0.00 H +ATOM 154 CD1 LEU 10 0.480 36.383 22.174 1.00 0.00 C +ATOM 155 HD11 LEU 10 0.918 35.461 22.556 1.00 0.00 H +ATOM 156 HD12 LEU 10 -0.312 36.714 22.846 1.00 0.00 H +ATOM 157 HD13 LEU 10 0.064 36.204 21.183 1.00 0.00 H +ATOM 158 CD2 LEU 10 2.127 37.737 23.465 1.00 0.00 C +ATOM 159 HD21 LEU 10 2.883 38.519 23.394 1.00 0.00 H +ATOM 160 HD22 LEU 10 1.329 38.065 24.131 1.00 0.00 H +ATOM 161 HD23 LEU 10 2.580 36.829 23.862 1.00 0.00 H +ATOM 162 C LEU 10 4.784 37.372 19.881 1.00 0.00 C +ATOM 163 O LEU 10 4.539 37.723 18.718 1.00 0.00 O +ATOM 164 N ILE 11 5.795 36.573 20.210 1.00 0.00 N +ATOM 165 H ILE 11 5.963 36.357 21.182 1.00 0.00 H +ATOM 166 CA ILE 11 6.657 35.960 19.207 1.00 0.00 C +ATOM 167 HA ILE 11 6.234 36.178 18.226 1.00 0.00 H +ATOM 168 CB ILE 11 8.110 36.477 19.267 1.00 0.00 C +ATOM 169 HB ILE 11 8.503 36.342 20.275 1.00 0.00 H +ATOM 170 CG2 ILE 11 8.970 35.692 18.275 1.00 0.00 C +ATOM 171 HG21 ILE 11 8.577 35.827 17.267 1.00 0.00 H +ATOM 172 HG22 ILE 11 9.997 36.056 18.316 1.00 0.00 H +ATOM 173 HG23 ILE 11 8.950 34.633 18.534 1.00 0.00 H +ATOM 174 CG1 ILE 11 8.163 37.964 18.908 1.00 0.00 C +ATOM 175 HG12 ILE 11 7.764 38.071 17.899 1.00 0.00 H +ATOM 176 HG13 ILE 11 7.519 38.493 19.611 1.00 0.00 H +ATOM 177 CD1 ILE 11 9.564 38.551 18.964 1.00 0.00 C +ATOM 178 HD11 ILE 11 10.208 38.023 18.261 1.00 0.00 H +ATOM 179 HD12 ILE 11 9.527 39.607 18.698 1.00 0.00 H +ATOM 180 HD13 ILE 11 9.963 38.445 19.973 1.00 0.00 H +ATOM 181 C ILE 11 6.666 34.470 19.525 1.00 0.00 C +ATOM 182 O ILE 11 6.968 34.071 20.659 1.00 0.00 O +ATOM 183 N PHE 12 6.331 33.645 18.536 1.00 0.00 N +ATOM 184 H PHE 12 6.031 34.006 17.641 1.00 0.00 H +ATOM 185 CA PHE 12 6.291 32.206 18.748 1.00 0.00 C +ATOM 186 HA PHE 12 6.235 31.979 19.813 1.00 0.00 H +ATOM 187 CB PHE 12 5.053 31.633 18.061 1.00 0.00 C +ATOM 188 HB2 PHE 12 5.021 31.831 16.990 1.00 0.00 H +ATOM 189 HB3 PHE 12 5.055 30.556 18.231 1.00 0.00 H +ATOM 190 CG PHE 12 3.761 32.158 18.635 1.00 0.00 C +ATOM 191 CD1 PHE 12 3.248 31.636 19.820 1.00 0.00 C +ATOM 192 HD1 PHE 12 3.759 30.797 20.293 1.00 0.00 H +ATOM 193 CE1 PHE 12 2.095 32.172 20.403 1.00 0.00 C +ATOM 194 HE1 PHE 12 1.705 31.753 21.331 1.00 0.00 H +ATOM 195 CZ PHE 12 1.445 33.243 19.795 1.00 0.00 C +ATOM 196 HZ PHE 12 0.547 33.669 20.243 1.00 0.00 H +ATOM 197 CE2 PHE 12 1.949 33.771 18.605 1.00 0.00 C +ATOM 198 HE2 PHE 12 1.445 34.608 18.122 1.00 0.00 H +ATOM 199 CD2 PHE 12 3.100 33.226 18.033 1.00 0.00 C +ATOM 200 HD2 PHE 12 3.493 33.636 17.103 1.00 0.00 H +ATOM 201 C PHE 12 7.570 31.518 18.279 1.00 0.00 C +ATOM 202 O PHE 12 8.404 32.130 17.620 1.00 0.00 O +ATOM 203 N ALA 13 7.716 30.243 18.627 1.00 0.00 N +ATOM 204 H ALA 13 7.018 29.801 19.208 1.00 0.00 H +ATOM 205 CA ALA 13 8.914 29.481 18.283 1.00 0.00 C +ATOM 206 HA ALA 13 9.729 29.967 18.819 1.00 0.00 H +ATOM 207 CB ALA 13 8.781 28.050 18.792 1.00 0.00 C +ATOM 208 HB1 ALA 13 7.975 27.547 18.258 1.00 0.00 H +ATOM 209 HB2 ALA 13 9.716 27.516 18.624 1.00 0.00 H +ATOM 210 HB3 ALA 13 8.557 28.063 19.859 1.00 0.00 H +ATOM 211 C ALA 13 9.276 29.479 16.799 1.00 0.00 C +ATOM 212 O ALA 13 10.462 29.489 16.453 1.00 0.00 O +ATOM 213 N ASN 14 8.276 29.466 15.918 1.00 0.00 N +ATOM 214 H ASN 14 7.313 29.379 16.211 1.00 0.00 H +ATOM 215 CA ASN 14 8.567 29.459 14.488 1.00 0.00 C +ATOM 216 HA ASN 14 9.540 28.999 14.317 1.00 0.00 H +ATOM 217 CB ASN 14 7.502 28.662 13.710 1.00 0.00 C +ATOM 218 HB2 ASN 14 7.842 28.554 12.680 1.00 0.00 H +ATOM 219 HB3 ASN 14 7.406 27.677 14.166 1.00 0.00 H +ATOM 220 CG ASN 14 6.134 29.330 13.703 1.00 0.00 C +ATOM 221 OD1 ASN 14 5.208 28.854 13.037 1.00 0.00 O +ATOM 222 ND2 ASN 14 5.999 30.425 14.431 1.00 0.00 N +ATOM 223 HD21 ASN 14 5.110 30.903 14.458 1.00 0.00 H +ATOM 224 HD22 ASN 14 6.786 30.778 14.957 1.00 0.00 H +ATOM 225 C ASN 14 8.731 30.853 13.893 1.00 0.00 C +ATOM 226 O ASN 14 8.824 31.008 12.679 1.00 0.00 O +ATOM 227 N GLY 15 8.780 31.865 14.754 1.00 0.00 N +ATOM 228 H GLY 15 8.701 31.713 15.749 1.00 0.00 H +ATOM 229 CA GLY 15 8.949 33.224 14.278 1.00 0.00 C +ATOM 230 HA2 GLY 15 9.515 33.763 15.038 1.00 0.00 H +ATOM 231 HA3 GLY 15 9.533 33.173 13.359 1.00 0.00 H +ATOM 232 C GLY 15 7.657 33.971 14.001 1.00 0.00 C +ATOM 233 O GLY 15 7.689 35.185 13.755 1.00 0.00 O +ATOM 234 N SER 16 6.524 33.270 14.028 1.00 0.00 N +ATOM 235 H SER 16 6.526 32.270 14.172 1.00 0.00 H +ATOM 236 CA SER 16 5.247 33.931 13.782 1.00 0.00 C +ATOM 237 HA SER 16 5.313 34.510 12.861 1.00 0.00 H +ATOM 238 CB SER 16 4.106 32.917 13.642 1.00 0.00 C +ATOM 239 HB2 SER 16 3.184 33.476 13.481 1.00 0.00 H +ATOM 240 HB3 SER 16 4.315 32.303 12.766 1.00 0.00 H +ATOM 241 OG SER 16 3.960 32.085 14.778 1.00 0.00 O +ATOM 242 HG SER 16 3.234 31.473 14.635 1.00 0.00 H +ATOM 243 C SER 16 4.979 34.910 14.919 1.00 0.00 C +ATOM 244 O SER 16 5.568 34.804 16.002 1.00 0.00 O +ATOM 245 N THR 17 4.085 35.859 14.672 1.00 0.00 N +ATOM 246 H THR 17 3.547 35.843 13.818 1.00 0.00 H +ATOM 247 CA THR 17 3.806 36.907 15.644 1.00 0.00 C +ATOM 248 HA THR 17 4.116 36.578 16.636 1.00 0.00 H +ATOM 249 CB THR 17 4.593 38.178 15.280 1.00 0.00 C +ATOM 250 HB THR 17 4.396 38.937 16.037 1.00 0.00 H +ATOM 251 CG2 THR 17 6.097 37.902 15.214 1.00 0.00 C +ATOM 252 HG21 THR 17 6.295 37.144 14.457 1.00 0.00 H +ATOM 253 HG22 THR 17 6.624 38.820 14.955 1.00 0.00 H +ATOM 254 HG23 THR 17 6.444 37.546 16.184 1.00 0.00 H +ATOM 255 OG1 THR 17 4.157 38.634 13.987 1.00 0.00 O +ATOM 256 HG1 THR 17 4.641 39.428 13.748 1.00 0.00 H +ATOM 257 C THR 17 2.348 37.350 15.672 1.00 0.00 C +ATOM 258 O THR 17 1.554 36.996 14.804 1.00 0.00 O +ATOM 259 N GLN 18 2.028 38.143 16.690 1.00 0.00 N +ATOM 260 H GLN 18 2.726 38.308 17.401 1.00 0.00 H +ATOM 261 CA GLN 18 0.721 38.775 16.844 1.00 0.00 C +ATOM 262 HA GLN 18 0.490 39.320 15.929 1.00 0.00 H +ATOM 263 CB GLN 18 -0.407 37.768 17.113 1.00 0.00 C +ATOM 264 HB2 GLN 18 -1.343 38.313 16.988 1.00 0.00 H +ATOM 265 HB3 GLN 18 -0.327 37.002 16.342 1.00 0.00 H +ATOM 266 CG GLN 18 -0.383 37.110 18.486 1.00 0.00 C +ATOM 267 HG2 GLN 18 0.497 36.471 18.559 1.00 0.00 H +ATOM 268 HG3 GLN 18 -0.331 37.887 19.249 1.00 0.00 H +ATOM 269 CD GLN 18 -1.617 36.265 18.738 1.00 0.00 C +ATOM 270 OE1 GLN 18 -2.391 36.537 19.655 1.00 0.00 O +ATOM 271 NE2 GLN 18 -1.809 35.233 17.922 1.00 0.00 N +ATOM 272 HE21 GLN 18 -2.616 34.638 18.046 1.00 0.00 H +ATOM 273 HE22 GLN 18 -1.147 35.049 17.182 1.00 0.00 H +ATOM 274 C GLN 18 0.820 39.742 18.009 1.00 0.00 C +ATOM 275 O GLN 18 1.721 39.632 18.846 1.00 0.00 O +ATOM 276 N THR 19 -0.081 40.712 18.035 1.00 0.00 N +ATOM 277 H THR 19 -0.762 40.793 17.293 1.00 0.00 H +ATOM 278 CA THR 19 -0.130 41.674 19.122 1.00 0.00 C +ATOM 279 HA THR 19 0.603 41.386 19.875 1.00 0.00 H +ATOM 280 CB THR 19 0.194 43.120 18.638 1.00 0.00 C +ATOM 281 HB THR 19 -0.445 43.363 17.789 1.00 0.00 H +ATOM 282 CG2 THR 19 -0.050 44.121 19.761 1.00 0.00 C +ATOM 283 HG21 THR 19 0.589 43.879 20.610 1.00 0.00 H +ATOM 284 HG22 THR 19 0.180 45.126 19.409 1.00 0.00 H +ATOM 285 HG23 THR 19 -1.095 44.075 20.069 1.00 0.00 H +ATOM 286 OG1 THR 19 1.571 43.205 18.245 1.00 0.00 O +ATOM 287 HG1 THR 19 1.765 44.097 17.948 1.00 0.00 H +ATOM 288 C THR 19 -1.557 41.623 19.663 1.00 0.00 C +ATOM 289 O THR 19 -2.515 41.517 18.893 1.00 0.00 O +ATOM 290 N ALA 20 -1.696 41.661 20.985 1.00 0.00 N +ATOM 291 H ALA 20 -0.880 41.701 21.579 1.00 0.00 H +ATOM 292 CA ALA 20 -3.010 41.649 21.615 1.00 0.00 C +ATOM 293 HA ALA 20 -3.828 41.801 20.911 1.00 0.00 H +ATOM 294 CB ALA 20 -3.239 40.327 22.354 1.00 0.00 C +ATOM 295 HB1 ALA 20 -2.432 40.165 23.069 1.00 0.00 H +ATOM 296 HB2 ALA 20 -4.191 40.366 22.884 1.00 0.00 H +ATOM 297 HB3 ALA 20 -3.257 39.507 21.636 1.00 0.00 H +ATOM 298 C ALA 20 -3.029 42.815 22.596 1.00 0.00 C +ATOM 299 O ALA 20 -2.020 43.090 23.246 1.00 0.00 O +ATOM 300 N GLU 21 -4.163 43.504 22.695 1.00 0.00 N +ATOM 301 H GLU 21 -4.961 43.262 22.125 1.00 0.00 H +ATOM 302 CA GLU 21 -4.282 44.639 23.607 1.00 0.00 C +ATOM 303 HA GLU 21 -3.310 44.856 24.049 1.00 0.00 H +ATOM 304 CB GLU 21 -4.771 45.884 22.869 1.00 0.00 C +ATOM 305 HB2 GLU 21 -5.779 45.667 22.515 1.00 0.00 H +ATOM 306 HB3 GLU 21 -4.809 46.691 23.600 1.00 0.00 H +ATOM 307 CG GLU 21 -3.909 46.301 21.706 1.00 0.00 C +ATOM 308 HG2 GLU 21 -2.863 46.215 22.001 1.00 0.00 H +ATOM 309 HG3 GLU 21 -4.108 45.626 20.874 1.00 0.00 H +ATOM 310 CD GLU 21 -4.197 47.723 21.281 1.00 0.00 C +ATOM 311 OE1 GLU 21 -5.387 48.093 21.215 1.00 0.00 O +ATOM 312 OE2 GLU 21 -3.232 48.468 21.017 1.00 0.00 O +ATOM 313 C GLU 21 -5.246 44.337 24.741 1.00 0.00 C +ATOM 314 O GLU 21 -6.267 43.685 24.545 1.00 0.00 O +ATOM 315 N PHE 22 -4.919 44.841 25.924 1.00 0.00 N +ATOM 316 H PHE 22 -4.058 45.360 26.022 1.00 0.00 H +ATOM 317 CA PHE 22 -5.736 44.634 27.106 1.00 0.00 C +ATOM 318 HA PHE 22 -6.691 44.180 26.842 1.00 0.00 H +ATOM 319 CB PHE 22 -4.993 43.693 28.046 1.00 0.00 C +ATOM 320 HB2 PHE 22 -4.048 44.074 28.434 1.00 0.00 H +ATOM 321 HB3 PHE 22 -5.673 43.497 28.875 1.00 0.00 H +ATOM 322 CG PHE 22 -4.693 42.365 27.413 1.00 0.00 C +ATOM 323 CD1 PHE 22 -5.641 41.345 27.437 1.00 0.00 C +ATOM 324 HD1 PHE 22 -6.561 41.488 28.004 1.00 0.00 H +ATOM 325 CE1 PHE 22 -5.426 40.154 26.749 1.00 0.00 C +ATOM 326 HE1 PHE 22 -6.175 39.362 26.775 1.00 0.00 H +ATOM 327 CZ PHE 22 -4.247 39.976 26.025 1.00 0.00 C +ATOM 328 HZ PHE 22 -4.076 39.047 25.481 1.00 0.00 H +ATOM 329 CE2 PHE 22 -3.292 40.981 25.998 1.00 0.00 C +ATOM 330 HE2 PHE 22 -2.368 40.844 25.437 1.00 0.00 H +ATOM 331 CD2 PHE 22 -3.517 42.174 26.694 1.00 0.00 C +ATOM 332 HD2 PHE 22 -2.767 42.965 26.676 1.00 0.00 H +ATOM 333 C PHE 22 -6.011 45.985 27.741 1.00 0.00 C +ATOM 334 O PHE 22 -5.105 46.802 27.897 1.00 0.00 O +ATOM 335 N LYS 23 -7.270 46.219 28.090 1.00 0.00 N +ATOM 336 H LYS 23 -7.981 45.522 27.924 1.00 0.00 H +ATOM 337 CA LYS 23 -7.675 47.496 28.661 1.00 0.00 C +ATOM 338 HA LYS 23 -6.807 48.138 28.809 1.00 0.00 H +ATOM 339 CB LYS 23 -8.643 48.195 27.701 1.00 0.00 C +ATOM 340 HB2 LYS 23 -9.488 47.527 27.536 1.00 0.00 H +ATOM 341 HB3 LYS 23 -8.991 49.107 28.186 1.00 0.00 H +ATOM 342 CG LYS 23 -8.004 48.543 26.364 1.00 0.00 C +ATOM 343 HG2 LYS 23 -7.169 49.218 26.552 1.00 0.00 H +ATOM 344 HG3 LYS 23 -7.632 47.622 25.915 1.00 0.00 H +ATOM 345 CD LYS 23 -8.989 49.208 25.414 1.00 0.00 C +ATOM 346 HD2 LYS 23 -9.746 48.479 25.124 1.00 0.00 H +ATOM 347 HD3 LYS 23 -9.467 50.042 25.928 1.00 0.00 H +ATOM 348 CE LYS 23 -8.275 49.721 24.170 1.00 0.00 C +ATOM 349 HE2 LYS 23 -9.017 50.169 23.509 1.00 0.00 H +ATOM 350 HE3 LYS 23 -7.557 50.481 24.477 1.00 0.00 H +ATOM 351 NZ LYS 23 -7.563 48.627 23.448 1.00 0.00 N +ATOM 352 HZ1 LYS 23 -8.229 47.923 23.163 1.00 0.00 H +ATOM 353 HZ2 LYS 23 -7.104 49.005 22.632 1.00 0.00 H +ATOM 354 HZ3 LYS 23 -6.875 48.212 24.060 1.00 0.00 H +ATOM 355 C LYS 23 -8.317 47.374 30.033 1.00 0.00 C +ATOM 356 O LYS 23 -9.027 46.410 30.316 1.00 0.00 O +ATOM 357 N GLY 24 -8.061 48.373 30.872 1.00 0.00 N +ATOM 358 H GLY 24 -7.477 49.142 30.576 1.00 0.00 H +ATOM 359 CA GLY 24 -8.601 48.398 32.221 1.00 0.00 C +ATOM 360 HA2 GLY 24 -9.561 48.914 32.247 1.00 0.00 H +ATOM 361 HA3 GLY 24 -8.722 47.387 32.611 1.00 0.00 H +ATOM 362 C GLY 24 -7.612 49.149 33.093 1.00 0.00 C +ATOM 363 O GLY 24 -6.870 49.991 32.588 1.00 0.00 O +ATOM 364 N THR 25 -7.588 48.872 34.393 1.00 0.00 N +ATOM 365 H THR 25 -8.200 48.191 34.820 1.00 0.00 H +ATOM 366 CA THR 25 -6.616 49.553 35.238 1.00 0.00 C +ATOM 367 HA THR 25 -6.689 50.629 35.079 1.00 0.00 H +ATOM 368 CB THR 25 -6.827 49.260 36.744 1.00 0.00 C +ATOM 369 HB THR 25 -6.085 49.812 37.321 1.00 0.00 H +ATOM 370 CG2 THR 25 -8.224 49.685 37.175 1.00 0.00 C +ATOM 371 HG21 THR 25 -8.966 49.133 36.598 1.00 0.00 H +ATOM 372 HG22 THR 25 -8.358 49.473 38.236 1.00 0.00 H +ATOM 373 HG23 THR 25 -8.349 50.754 37.000 1.00 0.00 H +ATOM 374 OG1 THR 25 -6.653 47.856 36.995 1.00 0.00 O +ATOM 375 HG1 THR 25 -6.785 47.679 37.929 1.00 0.00 H +ATOM 376 C THR 25 -5.264 48.997 34.808 1.00 0.00 C +ATOM 377 O THR 25 -5.196 47.965 34.135 1.00 0.00 O +ATOM 378 N PHE 26 -4.187 49.673 35.175 1.00 0.00 N +ATOM 379 H PHE 26 -4.243 50.536 35.697 1.00 0.00 H +ATOM 380 CA PHE 26 -2.872 49.182 34.792 1.00 0.00 C +ATOM 381 HA PHE 26 -2.791 49.146 33.706 1.00 0.00 H +ATOM 382 CB PHE 26 -1.784 50.107 35.332 1.00 0.00 C +ATOM 383 HB2 PHE 26 -1.937 51.104 34.918 1.00 0.00 H +ATOM 384 HB3 PHE 26 -1.801 50.160 36.421 1.00 0.00 H +ATOM 385 CG PHE 26 -0.403 49.691 34.946 1.00 0.00 C +ATOM 386 CD1 PHE 26 0.154 50.131 33.755 1.00 0.00 C +ATOM 387 HD1 PHE 26 -0.419 50.809 33.123 1.00 0.00 H +ATOM 388 CE1 PHE 26 1.420 49.721 33.364 1.00 0.00 C +ATOM 389 HE1 PHE 26 1.843 50.076 32.424 1.00 0.00 H +ATOM 390 CZ PHE 26 2.148 48.858 34.170 1.00 0.00 C +ATOM 391 HZ PHE 26 3.143 48.532 33.865 1.00 0.00 H +ATOM 392 CE2 PHE 26 1.606 48.408 35.370 1.00 0.00 C +ATOM 393 HE2 PHE 26 2.173 47.733 36.010 1.00 0.00 H +ATOM 394 CD2 PHE 26 0.331 48.825 35.752 1.00 0.00 C +ATOM 395 HD2 PHE 26 -0.100 48.473 36.689 1.00 0.00 H +ATOM 396 C PHE 26 -2.658 47.769 35.325 1.00 0.00 C +ATOM 397 O PHE 26 -2.170 46.887 34.616 1.00 0.00 O +ATOM 398 N GLU 27 -3.042 47.563 36.578 1.00 0.00 N +ATOM 399 H GLU 27 -3.414 48.331 37.118 1.00 0.00 H +ATOM 400 CA GLU 27 -2.877 46.273 37.234 1.00 0.00 C +ATOM 401 HA GLU 27 -1.848 45.927 37.135 1.00 0.00 H +ATOM 402 CB GLU 27 -3.205 46.412 38.723 1.00 0.00 C +ATOM 403 HB2 GLU 27 -4.209 46.829 38.798 1.00 0.00 H +ATOM 404 HB3 GLU 27 -3.195 45.411 39.154 1.00 0.00 H +ATOM 405 CG GLU 27 -2.224 47.305 39.486 1.00 0.00 C +ATOM 406 HG2 GLU 27 -2.337 47.087 40.548 1.00 0.00 H +ATOM 407 HG3 GLU 27 -1.220 47.027 39.164 1.00 0.00 H +ATOM 408 CD GLU 27 -2.440 48.797 39.248 1.00 0.00 C +ATOM 409 OE1 GLU 27 -3.446 49.172 38.616 1.00 0.00 O +ATOM 410 OE2 GLU 27 -1.596 49.589 39.705 1.00 0.00 O +ATOM 411 C GLU 27 -3.712 45.150 36.626 1.00 0.00 C +ATOM 412 O GLU 27 -3.213 44.045 36.400 1.00 0.00 O +ATOM 413 N LYS 28 -4.982 45.431 36.365 1.00 0.00 N +ATOM 414 H LYS 28 -5.368 46.334 36.599 1.00 0.00 H +ATOM 415 CA LYS 28 -5.871 44.426 35.801 1.00 0.00 C +ATOM 416 HA LYS 28 -5.761 43.484 36.338 1.00 0.00 H +ATOM 417 CB LYS 28 -7.323 44.891 35.922 1.00 0.00 C +ATOM 418 HB2 LYS 28 -7.504 45.073 36.981 1.00 0.00 H +ATOM 419 HB3 LYS 28 -7.395 45.831 35.375 1.00 0.00 H +ATOM 420 CG LYS 28 -8.368 43.909 35.388 1.00 0.00 C +ATOM 421 HG2 LYS 28 -9.347 44.370 35.517 1.00 0.00 H +ATOM 422 HG3 LYS 28 -8.171 43.766 34.325 1.00 0.00 H +ATOM 423 CD LYS 28 -8.345 42.549 36.100 1.00 0.00 C +ATOM 424 HD2 LYS 28 -8.007 42.709 37.124 1.00 0.00 H +ATOM 425 HD3 LYS 28 -9.362 42.156 36.111 1.00 0.00 H +ATOM 426 CE LYS 28 -7.419 41.548 35.409 1.00 0.00 C +ATOM 427 HE2 LYS 28 -7.702 41.504 34.357 1.00 0.00 H +ATOM 428 HE3 LYS 28 -6.399 41.923 35.495 1.00 0.00 H +ATOM 429 NZ LYS 28 -7.498 40.184 36.002 1.00 0.00 N +ATOM 430 HZ1 LYS 28 -8.443 39.836 35.922 1.00 0.00 H +ATOM 431 HZ2 LYS 28 -6.869 39.566 35.510 1.00 0.00 H +ATOM 432 HZ3 LYS 28 -7.236 40.225 36.977 1.00 0.00 H +ATOM 433 C LYS 28 -5.529 44.111 34.345 1.00 0.00 C +ATOM 434 O LYS 28 -5.548 42.949 33.946 1.00 0.00 O +ATOM 435 N ALA 29 -5.207 45.131 33.555 1.00 0.00 N +ATOM 436 H ALA 29 -5.216 46.080 33.902 1.00 0.00 H +ATOM 437 CA ALA 29 -4.856 44.908 32.148 1.00 0.00 C +ATOM 438 HA ALA 29 -5.641 44.353 31.634 1.00 0.00 H +ATOM 439 CB ALA 29 -4.655 46.244 31.433 1.00 0.00 C +ATOM 440 HB1 ALA 29 -3.866 46.808 31.930 1.00 0.00 H +ATOM 441 HB2 ALA 29 -4.373 46.063 30.396 1.00 0.00 H +ATOM 442 HB3 ALA 29 -5.583 46.815 31.462 1.00 0.00 H +ATOM 443 C ALA 29 -3.579 44.073 32.075 1.00 0.00 C +ATOM 444 O ALA 29 -3.447 43.180 31.238 1.00 0.00 O +ATOM 445 N THR 30 -2.632 44.374 32.957 1.00 0.00 N +ATOM 446 H THR 30 -2.754 45.147 33.595 1.00 0.00 H +ATOM 447 CA THR 30 -1.383 43.633 33.003 1.00 0.00 C +ATOM 448 HA THR 30 -0.901 43.657 32.026 1.00 0.00 H +ATOM 449 CB THR 30 -0.419 44.247 34.045 1.00 0.00 C +ATOM 450 HB THR 30 -0.952 44.367 34.988 1.00 0.00 H +ATOM 451 CG2 THR 30 0.800 43.346 34.259 1.00 0.00 C +ATOM 452 HG21 THR 30 1.334 43.226 33.316 1.00 0.00 H +ATOM 453 HG22 THR 30 1.463 43.800 34.996 1.00 0.00 H +ATOM 454 HG23 THR 30 0.473 42.370 34.617 1.00 0.00 H +ATOM 455 OG1 THR 30 0.018 45.532 33.575 1.00 0.00 O +ATOM 456 HG1 THR 30 0.617 45.920 34.216 1.00 0.00 H +ATOM 457 C THR 30 -1.684 42.168 33.343 1.00 0.00 C +ATOM 458 O THR 30 -1.164 41.261 32.697 1.00 0.00 O +ATOM 459 N SER 31 -2.529 41.936 34.341 1.00 0.00 N +ATOM 460 H SER 31 -2.923 42.697 34.876 1.00 0.00 H +ATOM 461 CA SER 31 -2.881 40.567 34.719 1.00 0.00 C +ATOM 462 HA SER 31 -1.979 40.015 34.982 1.00 0.00 H +ATOM 463 CB SER 31 -3.824 40.564 35.923 1.00 0.00 C +ATOM 464 HB2 SER 31 -4.652 41.246 35.731 1.00 0.00 H +ATOM 465 HB3 SER 31 -4.211 39.556 36.073 1.00 0.00 H +ATOM 466 OG SER 31 -3.130 40.980 37.085 1.00 0.00 O +ATOM 467 HG SER 31 -3.730 40.975 37.835 1.00 0.00 H +ATOM 468 C SER 31 -3.540 39.818 33.562 1.00 0.00 C +ATOM 469 O SER 31 -3.231 38.647 33.325 1.00 0.00 O +ATOM 470 N GLU 32 -4.448 40.491 32.856 1.00 0.00 N +ATOM 471 H GLU 32 -4.691 41.437 33.113 1.00 0.00 H +ATOM 472 CA GLU 32 -5.140 39.881 31.718 1.00 0.00 C +ATOM 473 HA GLU 32 -5.636 38.965 32.039 1.00 0.00 H +ATOM 474 CB GLU 32 -6.195 40.836 31.148 1.00 0.00 C +ATOM 475 HB2 GLU 32 -5.728 41.818 31.076 1.00 0.00 H +ATOM 476 HB3 GLU 32 -6.441 40.477 30.149 1.00 0.00 H +ATOM 477 CG GLU 32 -7.466 40.939 31.976 1.00 0.00 C +ATOM 478 HG2 GLU 32 -7.909 39.945 32.035 1.00 0.00 H +ATOM 479 HG3 GLU 32 -7.188 41.272 32.976 1.00 0.00 H +ATOM 480 CD GLU 32 -8.476 41.909 31.381 1.00 0.00 C +ATOM 481 OE1 GLU 32 -8.222 42.451 30.281 1.00 0.00 O +ATOM 482 OE2 GLU 32 -9.527 42.128 32.019 1.00 0.00 O +ATOM 483 C GLU 32 -4.164 39.501 30.605 1.00 0.00 C +ATOM 484 O GLU 32 -4.345 38.481 29.937 1.00 0.00 O +ATOM 485 N ALA 33 -3.140 40.327 30.397 1.00 0.00 N +ATOM 486 H ALA 33 -3.043 41.172 30.942 1.00 0.00 H +ATOM 487 CA ALA 33 -2.148 40.056 29.355 1.00 0.00 C +ATOM 488 HA ALA 33 -2.635 39.921 28.389 1.00 0.00 H +ATOM 489 CB ALA 33 -1.170 41.217 29.249 1.00 0.00 C +ATOM 490 HB1 ALA 33 -0.668 41.359 30.206 1.00 0.00 H +ATOM 491 HB2 ALA 33 -0.429 41.000 28.480 1.00 0.00 H +ATOM 492 HB3 ALA 33 -1.711 42.126 28.985 1.00 0.00 H +ATOM 493 C ALA 33 -1.402 38.763 29.677 1.00 0.00 C +ATOM 494 O ALA 33 -1.245 37.890 28.820 1.00 0.00 O +ATOM 495 N TYR 34 -0.941 38.641 30.916 1.00 0.00 N +ATOM 496 H TYR 34 -1.040 39.390 31.586 1.00 0.00 H +ATOM 497 CA TYR 34 -0.232 37.435 31.327 1.00 0.00 C +ATOM 498 HA TYR 34 0.578 37.219 30.630 1.00 0.00 H +ATOM 499 CB TYR 34 0.364 37.636 32.722 1.00 0.00 C +ATOM 500 HB2 TYR 34 -0.426 38.056 33.345 1.00 0.00 H +ATOM 501 HB3 TYR 34 0.665 36.668 33.122 1.00 0.00 H +ATOM 502 CG TYR 34 1.553 38.571 32.718 1.00 0.00 C +ATOM 503 CD1 TYR 34 2.623 38.361 31.845 1.00 0.00 C +ATOM 504 HD1 TYR 34 2.575 37.526 31.146 1.00 0.00 H +ATOM 505 CE1 TYR 34 3.740 39.197 31.857 1.00 0.00 C +ATOM 506 HE1 TYR 34 4.565 39.030 31.165 1.00 0.00 H +ATOM 507 CZ TYR 34 3.787 40.257 32.748 1.00 0.00 C +ATOM 508 OH TYR 34 4.893 41.070 32.775 1.00 0.00 O +ATOM 509 HH TYR 34 5.564 40.812 32.139 1.00 0.00 H +ATOM 510 CE2 TYR 34 2.737 40.491 33.620 1.00 0.00 C +ATOM 511 HE2 TYR 34 2.776 41.328 34.317 1.00 0.00 H +ATOM 512 CD2 TYR 34 1.625 39.648 33.603 1.00 0.00 C +ATOM 513 HD2 TYR 34 0.796 39.826 34.288 1.00 0.00 H +ATOM 514 C TYR 34 -1.179 36.234 31.309 1.00 0.00 C +ATOM 515 O TYR 34 -0.766 35.117 31.001 1.00 0.00 O +ATOM 516 N ALA 35 -2.453 36.459 31.629 1.00 0.00 N +ATOM 517 H ALA 35 -2.772 37.375 31.910 1.00 0.00 H +ATOM 518 CA ALA 35 -3.423 35.363 31.608 1.00 0.00 C +ATOM 519 HA ALA 35 -3.085 34.534 32.230 1.00 0.00 H +ATOM 520 CB ALA 35 -4.782 35.837 32.122 1.00 0.00 C +ATOM 521 HB1 ALA 35 -5.138 36.661 31.503 1.00 0.00 H +ATOM 522 HB2 ALA 35 -5.495 35.014 32.076 1.00 0.00 H +ATOM 523 HB3 ALA 35 -4.683 36.175 33.154 1.00 0.00 H +ATOM 524 C ALA 35 -3.552 34.840 30.176 1.00 0.00 C +ATOM 525 O ALA 35 -3.657 33.631 29.954 1.00 0.00 O +ATOM 526 N TYR 36 -3.536 35.749 29.204 1.00 0.00 N +ATOM 527 H TYR 36 -3.484 36.737 29.409 1.00 0.00 H +ATOM 528 CA TYR 36 -3.635 35.336 27.806 1.00 0.00 C +ATOM 529 HA TYR 36 -4.514 34.705 27.673 1.00 0.00 H +ATOM 530 CB TYR 36 -3.762 36.557 26.879 1.00 0.00 C +ATOM 531 HB2 TYR 36 -4.651 37.111 27.182 1.00 0.00 H +ATOM 532 HB3 TYR 36 -2.876 37.165 27.061 1.00 0.00 H +ATOM 533 CG TYR 36 -3.853 36.223 25.390 1.00 0.00 C +ATOM 534 CD1 TYR 36 -4.777 35.289 24.914 1.00 0.00 C +ATOM 535 HD1 TYR 36 -5.427 34.783 25.627 1.00 0.00 H +ATOM 536 CE1 TYR 36 -4.877 34.998 23.543 1.00 0.00 C +ATOM 537 HE1 TYR 36 -5.596 34.258 23.192 1.00 0.00 H +ATOM 538 CZ TYR 36 -4.049 35.646 22.636 1.00 0.00 C +ATOM 539 OH TYR 36 -4.158 35.371 21.287 1.00 0.00 O +ATOM 540 HH TYR 36 -4.835 34.720 21.090 1.00 0.00 H +ATOM 541 CE2 TYR 36 -3.120 36.579 23.085 1.00 0.00 C +ATOM 542 HE2 TYR 36 -2.466 37.090 22.379 1.00 0.00 H +ATOM 543 CD2 TYR 36 -3.028 36.861 24.461 1.00 0.00 C +ATOM 544 HD2 TYR 36 -2.302 37.590 24.821 1.00 0.00 H +ATOM 545 C TYR 36 -2.396 34.516 27.449 1.00 0.00 C +ATOM 546 O TYR 36 -2.510 33.460 26.826 1.00 0.00 O +ATOM 547 N ALA 37 -1.212 34.984 27.848 1.00 0.00 N +ATOM 548 H ALA 37 -1.125 35.867 28.330 1.00 0.00 H +ATOM 549 CA ALA 37 0.008 34.235 27.548 1.00 0.00 C +ATOM 550 HA ALA 37 0.127 34.137 26.469 1.00 0.00 H +ATOM 551 CB ALA 37 1.242 34.958 28.115 1.00 0.00 C +ATOM 552 HB1 ALA 37 1.142 35.056 29.196 1.00 0.00 H +ATOM 553 HB2 ALA 37 2.139 34.383 27.884 1.00 0.00 H +ATOM 554 HB3 ALA 37 1.321 35.949 27.667 1.00 0.00 H +ATOM 555 C ALA 37 -0.096 32.819 28.129 1.00 0.00 C +ATOM 556 O ALA 37 0.273 31.844 27.470 1.00 0.00 O +ATOM 557 N ASP 38 -0.617 32.700 29.350 1.00 0.00 N +ATOM 558 H ASP 38 -0.884 33.514 29.885 1.00 0.00 H +ATOM 559 CA ASP 38 -0.764 31.382 29.971 1.00 0.00 C +ATOM 560 HA ASP 38 0.204 30.881 29.988 1.00 0.00 H +ATOM 561 CB ASP 38 -1.284 31.495 31.414 1.00 0.00 C +ATOM 562 HB2 ASP 38 -2.039 32.281 31.416 1.00 0.00 H +ATOM 563 HB3 ASP 38 -1.746 30.547 31.691 1.00 0.00 H +ATOM 564 CG ASP 38 -0.187 31.841 32.421 1.00 0.00 C +ATOM 565 OD1 ASP 38 1.011 31.600 32.144 1.00 0.00 O +ATOM 566 OD2 ASP 38 -0.535 32.340 33.509 1.00 0.00 O +ATOM 567 C ASP 38 -1.704 30.471 29.167 1.00 0.00 C +ATOM 568 O ASP 38 -1.462 29.263 29.074 1.00 0.00 O +ATOM 569 N THR 39 -2.767 31.028 28.585 1.00 0.00 N +ATOM 570 H THR 39 -2.968 32.013 28.678 1.00 0.00 H +ATOM 571 CA THR 39 -3.695 30.198 27.806 1.00 0.00 C +ATOM 572 HA THR 39 -3.995 29.330 28.392 1.00 0.00 H +ATOM 573 CB THR 39 -4.979 30.965 27.358 1.00 0.00 C +ATOM 574 HB THR 39 -5.676 30.255 26.912 1.00 0.00 H +ATOM 575 CG2 THR 39 -5.640 31.646 28.543 1.00 0.00 C +ATOM 576 HG21 THR 39 -4.944 32.356 28.989 1.00 0.00 H +ATOM 577 HG22 THR 39 -6.533 32.174 28.208 1.00 0.00 H +ATOM 578 HG23 THR 39 -5.919 30.897 29.284 1.00 0.00 H +ATOM 579 OG1 THR 39 -4.645 31.937 26.359 1.00 0.00 O +ATOM 580 HG1 THR 39 -5.439 32.404 26.089 1.00 0.00 H +ATOM 581 C THR 39 -3.024 29.655 26.553 1.00 0.00 C +ATOM 582 O THR 39 -3.434 28.627 26.014 1.00 0.00 O +ATOM 583 N LEU 40 -1.982 30.338 26.093 1.00 0.00 N +ATOM 584 H LEU 40 -1.681 31.187 26.550 1.00 0.00 H +ATOM 585 CA LEU 40 -1.275 29.913 24.888 1.00 0.00 C +ATOM 586 HA LEU 40 -1.954 29.374 24.227 1.00 0.00 H +ATOM 587 CB LEU 40 -0.731 31.138 24.140 1.00 0.00 C +ATOM 588 HB2 LEU 40 -0.050 31.617 24.843 1.00 0.00 H +ATOM 589 HB3 LEU 40 -0.168 30.772 23.281 1.00 0.00 H +ATOM 590 CG LEU 40 -1.773 32.152 23.671 1.00 0.00 C +ATOM 591 HG LEU 40 -2.344 32.502 24.531 1.00 0.00 H +ATOM 592 CD1 LEU 40 -1.086 33.341 22.997 1.00 0.00 C +ATOM 593 HD11 LEU 40 -0.516 32.992 22.136 1.00 0.00 H +ATOM 594 HD12 LEU 40 -1.839 34.057 22.667 1.00 0.00 H +ATOM 595 HD13 LEU 40 -0.413 33.823 23.707 1.00 0.00 H +ATOM 596 CD2 LEU 40 -2.729 31.462 22.707 1.00 0.00 C +ATOM 597 HD21 LEU 40 -3.222 30.633 23.215 1.00 0.00 H +ATOM 598 HD22 LEU 40 -3.478 32.176 22.365 1.00 0.00 H +ATOM 599 HD23 LEU 40 -2.171 31.083 21.851 1.00 0.00 H +ATOM 600 C LEU 40 -0.119 28.948 25.148 1.00 0.00 C +ATOM 601 O LEU 40 0.452 28.403 24.204 1.00 0.00 O +ATOM 602 N LYS 41 0.222 28.722 26.415 1.00 0.00 N +ATOM 603 H LYS 41 -0.233 29.219 27.167 1.00 0.00 H +ATOM 604 CA LYS 41 1.348 27.849 26.743 1.00 0.00 C +ATOM 605 HA LYS 41 2.233 28.146 26.181 1.00 0.00 H +ATOM 606 CB LYS 41 1.662 27.958 28.253 1.00 0.00 C +ATOM 607 HB2 LYS 41 1.645 29.019 28.501 1.00 0.00 H +ATOM 608 HB3 LYS 41 0.854 27.449 28.779 1.00 0.00 H +ATOM 609 CG LYS 41 3.015 27.352 28.681 1.00 0.00 C +ATOM 610 HG2 LYS 41 2.883 26.271 28.717 1.00 0.00 H +ATOM 611 HG3 LYS 41 3.737 27.603 27.904 1.00 0.00 H +ATOM 612 CD LYS 41 3.540 27.859 30.063 1.00 0.00 C +ATOM 613 HD2 LYS 41 2.706 27.825 30.764 1.00 0.00 H +ATOM 614 HD3 LYS 41 4.319 27.171 30.392 1.00 0.00 H +ATOM 615 CE LYS 41 4.111 29.296 30.010 1.00 0.00 C +ATOM 616 HE2 LYS 41 4.339 29.469 28.958 1.00 0.00 H +ATOM 617 HE3 LYS 41 3.284 29.938 30.312 1.00 0.00 H +ATOM 618 NZ LYS 41 5.343 29.619 30.858 1.00 0.00 N +ATOM 619 HZ1 LYS 41 6.110 29.025 30.578 1.00 0.00 H +ATOM 620 HZ2 LYS 41 5.600 30.586 30.723 1.00 0.00 H +ATOM 621 HZ3 LYS 41 5.132 29.459 31.833 1.00 0.00 H +ATOM 622 C LYS 41 1.173 26.381 26.316 1.00 0.00 C +ATOM 623 O LYS 41 2.119 25.751 25.846 1.00 0.00 O +ATOM 624 N LYS 42 -0.033 25.840 26.450 1.00 0.00 N +ATOM 625 H LYS 42 -0.794 26.369 26.851 1.00 0.00 H +ATOM 626 CA LYS 42 -0.277 24.446 26.081 1.00 0.00 C +ATOM 627 HA LYS 42 0.298 23.781 26.725 1.00 0.00 H +ATOM 628 CB LYS 42 -1.764 24.119 26.244 1.00 0.00 C +ATOM 629 HB2 LYS 42 -1.994 24.234 27.303 1.00 0.00 H +ATOM 630 HB3 LYS 42 -2.313 24.866 25.670 1.00 0.00 H +ATOM 631 CG LYS 42 -2.174 22.720 25.782 1.00 0.00 C +ATOM 632 HG2 LYS 42 -3.260 22.649 25.840 1.00 0.00 H +ATOM 633 HG3 LYS 42 -1.857 22.599 24.746 1.00 0.00 H +ATOM 634 CD LYS 42 -1.550 21.629 26.632 1.00 0.00 C +ATOM 635 HD2 LYS 42 -0.466 21.706 26.552 1.00 0.00 H +ATOM 636 HD3 LYS 42 -1.849 21.784 27.669 1.00 0.00 H +ATOM 637 CE LYS 42 -1.998 20.238 26.175 1.00 0.00 C +ATOM 638 HE2 LYS 42 -1.671 20.105 25.144 1.00 0.00 H +ATOM 639 HE3 LYS 42 -1.503 19.504 26.810 1.00 0.00 H +ATOM 640 NZ LYS 42 -3.478 20.049 26.256 1.00 0.00 N +ATOM 641 HZ1 LYS 42 -3.937 20.729 25.667 1.00 0.00 H +ATOM 642 HZ2 LYS 42 -3.716 19.118 25.944 1.00 0.00 H +ATOM 643 HZ3 LYS 42 -3.781 20.172 27.212 1.00 0.00 H +ATOM 644 C LYS 42 0.174 24.127 24.653 1.00 0.00 C +ATOM 645 O LYS 42 0.864 23.131 24.413 1.00 0.00 O +ATOM 646 N ASP 43 -0.196 24.980 23.706 1.00 0.00 N +ATOM 647 H ASP 43 -0.772 25.778 23.933 1.00 0.00 H +ATOM 648 CA ASP 43 0.165 24.762 22.311 1.00 0.00 C +ATOM 649 HA ASP 43 0.295 23.696 22.123 1.00 0.00 H +ATOM 650 CB ASP 43 -0.936 25.290 21.391 1.00 0.00 C +ATOM 651 HB2 ASP 43 -1.150 26.317 21.688 1.00 0.00 H +ATOM 652 HB3 ASP 43 -0.566 25.279 20.366 1.00 0.00 H +ATOM 653 CG ASP 43 -2.191 24.473 21.478 1.00 0.00 C +ATOM 654 OD1 ASP 43 -2.056 23.255 21.698 1.00 0.00 O +ATOM 655 OD2 ASP 43 -3.294 25.032 21.319 1.00 0.00 O +ATOM 656 C ASP 43 1.476 25.377 21.856 1.00 0.00 C +ATOM 657 O ASP 43 2.070 24.919 20.880 1.00 0.00 O +ATOM 658 N ASN 44 1.937 26.400 22.565 1.00 0.00 N +ATOM 659 H ASN 44 1.427 26.752 23.363 1.00 0.00 H +ATOM 660 CA ASN 44 3.137 27.112 22.143 1.00 0.00 C +ATOM 661 HA ASN 44 3.527 26.700 21.212 1.00 0.00 H +ATOM 662 CB ASN 44 2.766 28.578 21.911 1.00 0.00 C +ATOM 663 HB2 ASN 44 2.447 29.024 22.853 1.00 0.00 H +ATOM 664 HB3 ASN 44 3.648 29.101 21.543 1.00 0.00 H +ATOM 665 CG ASN 44 1.646 28.737 20.893 1.00 0.00 C +ATOM 666 OD1 ASN 44 1.869 28.614 19.689 1.00 0.00 O +ATOM 667 ND2 ASN 44 0.434 28.998 21.376 1.00 0.00 N +ATOM 668 HD21 ASN 44 -0.345 29.113 20.743 1.00 0.00 H +ATOM 669 HD22 ASN 44 0.298 29.080 22.373 1.00 0.00 H +ATOM 670 C ASN 44 4.372 27.041 23.032 1.00 0.00 C +ATOM 671 O ASN 44 5.414 27.591 22.674 1.00 0.00 O +ATOM 672 N GLY 45 4.264 26.377 24.177 1.00 0.00 N +ATOM 673 H GLY 45 3.398 25.940 24.459 1.00 0.00 H +ATOM 674 CA GLY 45 5.415 26.266 25.063 1.00 0.00 C +ATOM 675 HA2 GLY 45 5.361 25.298 25.561 1.00 0.00 H +ATOM 676 HA3 GLY 45 6.315 26.308 24.449 1.00 0.00 H +ATOM 677 C GLY 45 5.483 27.361 26.115 1.00 0.00 C +ATOM 678 O GLY 45 4.675 28.290 26.118 1.00 0.00 O +ATOM 679 N GLU 46 6.457 27.258 27.013 1.00 0.00 N +ATOM 680 H GLU 46 7.097 26.477 26.987 1.00 0.00 H +ATOM 681 CA GLU 46 6.612 28.244 28.078 1.00 0.00 C +ATOM 682 HA GLU 46 5.676 28.352 28.627 1.00 0.00 H +ATOM 683 CB GLU 46 7.696 27.796 29.048 1.00 0.00 C +ATOM 684 HB2 GLU 46 7.809 28.577 29.800 1.00 0.00 H +ATOM 685 HB3 GLU 46 7.352 26.879 29.527 1.00 0.00 H +ATOM 686 CG GLU 46 9.021 27.546 28.382 1.00 0.00 C +ATOM 687 HG2 GLU 46 8.881 26.782 27.618 1.00 0.00 H +ATOM 688 HG3 GLU 46 9.348 28.473 27.912 1.00 0.00 H +ATOM 689 CD GLU 46 10.067 27.086 29.367 1.00 0.00 C +ATOM 690 OE1 GLU 46 9.776 27.117 30.578 1.00 0.00 O +ATOM 691 OE2 GLU 46 11.169 26.698 28.925 1.00 0.00 O +ATOM 692 C GLU 46 6.966 29.608 27.515 1.00 0.00 C +ATOM 693 O GLU 46 7.553 29.714 26.433 1.00 0.00 O +ATOM 694 N TRP 47 6.614 30.658 28.248 1.00 0.00 N +ATOM 695 H TRP 47 6.066 30.561 29.091 1.00 0.00 H +ATOM 696 CA TRP 47 6.910 31.995 27.770 1.00 0.00 C +ATOM 697 HA TRP 47 7.445 31.933 26.822 1.00 0.00 H +ATOM 698 CB TRP 47 5.614 32.807 27.553 1.00 0.00 C +ATOM 699 HB2 TRP 47 5.905 33.819 27.273 1.00 0.00 H +ATOM 700 HB3 TRP 47 5.025 32.364 26.750 1.00 0.00 H +ATOM 701 CG TRP 47 4.695 32.936 28.741 1.00 0.00 C +ATOM 702 CD1 TRP 47 3.612 32.150 29.038 1.00 0.00 C +ATOM 703 HD1 TRP 47 3.400 31.326 28.356 1.00 0.00 H +ATOM 704 NE1 TRP 47 3.002 32.597 30.188 1.00 0.00 N +ATOM 705 HE1 TRP 47 2.185 32.188 30.618 1.00 0.00 H +ATOM 706 CE2 TRP 47 3.686 33.687 30.657 1.00 0.00 C +ATOM 707 CZ2 TRP 47 3.453 34.481 31.787 1.00 0.00 C +ATOM 708 HZ2 TRP 47 2.607 34.236 32.429 1.00 0.00 H +ATOM 709 CH2 TRP 47 4.313 35.526 32.016 1.00 0.00 C +ATOM 710 HH2 TRP 47 4.161 36.166 32.885 1.00 0.00 H +ATOM 711 CZ3 TRP 47 5.393 35.794 31.151 1.00 0.00 C +ATOM 712 HZ3 TRP 47 6.073 36.625 31.342 1.00 0.00 H +ATOM 713 CE3 TRP 47 5.624 35.005 30.026 1.00 0.00 C +ATOM 714 HE3 TRP 47 6.467 35.256 29.382 1.00 0.00 H +ATOM 715 CD2 TRP 47 4.761 33.929 29.770 1.00 0.00 C +ATOM 716 C TRP 47 7.882 32.778 28.642 1.00 0.00 C +ATOM 717 O TRP 47 8.071 32.485 29.834 1.00 0.00 O +ATOM 718 N THR 48 8.497 33.772 28.010 1.00 0.00 N +ATOM 719 H THR 48 8.233 33.950 27.052 1.00 0.00 H +ATOM 720 CA THR 48 9.474 34.652 28.631 1.00 0.00 C +ATOM 721 HA THR 48 9.548 34.457 29.701 1.00 0.00 H +ATOM 722 CB THR 48 10.857 34.438 27.996 1.00 0.00 C +ATOM 723 HB THR 48 10.791 34.654 26.930 1.00 0.00 H +ATOM 724 CG2 THR 48 11.893 35.350 28.634 1.00 0.00 C +ATOM 725 HG21 THR 48 11.960 35.135 29.700 1.00 0.00 H +ATOM 726 HG22 THR 48 12.864 35.180 28.168 1.00 0.00 H +ATOM 727 HG23 THR 48 11.599 36.390 28.492 1.00 0.00 H +ATOM 728 OG1 THR 48 11.246 33.069 28.165 1.00 0.00 O +ATOM 729 HG1 THR 48 12.110 32.931 27.770 1.00 0.00 H +ATOM 730 C THR 48 9.021 36.070 28.320 1.00 0.00 C +ATOM 731 O THR 48 8.567 36.343 27.210 1.00 0.00 O +ATOM 732 N VAL 49 9.126 36.975 29.284 1.00 0.00 N +ATOM 733 H VAL 49 9.456 36.746 30.211 1.00 0.00 H +ATOM 734 CA VAL 49 8.714 38.345 29.018 1.00 0.00 C +ATOM 735 HA VAL 49 8.449 38.457 27.967 1.00 0.00 H +ATOM 736 CB VAL 49 7.488 38.768 29.890 1.00 0.00 C +ATOM 737 HB VAL 49 6.651 38.107 29.666 1.00 0.00 H +ATOM 738 CG1 VAL 49 7.825 38.676 31.379 1.00 0.00 C +ATOM 739 HG11 VAL 49 8.662 39.337 31.604 1.00 0.00 H +ATOM 740 HG12 VAL 49 6.958 38.975 31.968 1.00 0.00 H +ATOM 741 HG13 VAL 49 8.096 37.650 31.628 1.00 0.00 H +ATOM 742 CG2 VAL 49 7.071 40.203 29.547 1.00 0.00 C +ATOM 743 HG21 VAL 49 6.798 40.261 28.493 1.00 0.00 H +ATOM 744 HG22 VAL 49 6.216 40.490 30.159 1.00 0.00 H +ATOM 745 HG23 VAL 49 7.902 40.880 29.744 1.00 0.00 H +ATOM 746 C VAL 49 9.827 39.347 29.261 1.00 0.00 C +ATOM 747 O VAL 49 10.680 39.152 30.130 1.00 0.00 O +ATOM 748 N ASP 50 9.821 40.400 28.451 1.00 0.00 N +ATOM 749 H ASP 50 9.122 40.444 27.723 1.00 0.00 H +ATOM 750 CA ASP 50 10.748 41.511 28.584 1.00 0.00 C +ATOM 751 HA ASP 50 11.333 41.385 29.495 1.00 0.00 H +ATOM 752 CB ASP 50 11.706 41.587 27.394 1.00 0.00 C +ATOM 753 HB2 ASP 50 11.124 41.505 26.476 1.00 0.00 H +ATOM 754 HB3 ASP 50 12.200 42.558 27.425 1.00 0.00 H +ATOM 755 CG ASP 50 12.745 40.494 27.430 1.00 0.00 C +ATOM 756 OD1 ASP 50 13.535 40.463 28.398 1.00 0.00 O +ATOM 757 OD2 ASP 50 12.767 39.665 26.500 1.00 0.00 O +ATOM 758 C ASP 50 9.787 42.688 28.594 1.00 0.00 C +ATOM 759 O ASP 50 9.022 42.879 27.646 1.00 0.00 O +ATOM 760 N VAL 51 9.794 43.450 29.682 1.00 0.00 N +ATOM 761 H VAL 51 10.407 43.234 30.456 1.00 0.00 H +ATOM 762 CA VAL 51 8.887 44.582 29.814 1.00 0.00 C +ATOM 763 HA VAL 51 7.949 44.397 29.290 1.00 0.00 H +ATOM 764 CB VAL 51 8.575 44.850 31.306 1.00 0.00 C +ATOM 765 HB VAL 51 9.497 45.129 31.816 1.00 0.00 H +ATOM 766 CG1 VAL 51 7.558 45.974 31.447 1.00 0.00 C +ATOM 767 HG11 VAL 51 6.635 45.696 30.938 1.00 0.00 H +ATOM 768 HG12 VAL 51 7.352 46.148 32.503 1.00 0.00 H +ATOM 769 HG13 VAL 51 7.958 46.885 31.001 1.00 0.00 H +ATOM 770 CG2 VAL 51 8.038 43.568 31.951 1.00 0.00 C +ATOM 771 HG21 VAL 51 8.786 42.780 31.872 1.00 0.00 H +ATOM 772 HG22 VAL 51 7.817 43.754 33.002 1.00 0.00 H +ATOM 773 HG23 VAL 51 7.128 43.257 31.439 1.00 0.00 H +ATOM 774 C VAL 51 9.480 45.824 29.168 1.00 0.00 C +ATOM 775 O VAL 51 10.677 46.089 29.293 1.00 0.00 O +ATOM 776 N ALA 52 8.645 46.586 28.471 1.00 0.00 N +ATOM 777 H ALA 52 7.674 46.331 28.360 1.00 0.00 H +ATOM 778 CA ALA 52 9.122 47.785 27.805 1.00 0.00 C +ATOM 779 HA ALA 52 10.049 48.105 28.281 1.00 0.00 H +ATOM 780 CB ALA 52 9.409 47.477 26.332 1.00 0.00 C +ATOM 781 HB1 ALA 52 8.488 47.164 25.840 1.00 0.00 H +ATOM 782 HB2 ALA 52 9.797 48.370 25.842 1.00 0.00 H +ATOM 783 HB3 ALA 52 10.146 46.677 26.265 1.00 0.00 H +ATOM 784 C ALA 52 8.131 48.932 27.907 1.00 0.00 C +ATOM 785 O ALA 52 7.033 48.778 28.444 1.00 0.00 O +ATOM 786 N ASP 53 8.535 50.091 27.396 1.00 0.00 N +ATOM 787 H ASP 53 9.476 50.194 27.043 1.00 0.00 H +ATOM 788 CA ASP 53 7.669 51.255 27.395 1.00 0.00 C +ATOM 789 HA ASP 53 8.231 52.154 27.144 1.00 0.00 H +ATOM 790 CB ASP 53 6.582 51.051 26.345 1.00 0.00 C +ATOM 791 HB2 ASP 53 6.050 50.131 26.585 1.00 0.00 H +ATOM 792 HB3 ASP 53 5.892 51.893 26.395 1.00 0.00 H +ATOM 793 CG ASP 53 7.154 50.952 24.950 1.00 0.00 C +ATOM 794 OD1 ASP 53 8.173 51.630 24.693 1.00 0.00 O +ATOM 795 OD2 ASP 53 6.599 50.213 24.108 1.00 0.00 O +ATOM 796 C ASP 53 7.052 51.545 28.756 1.00 0.00 C +ATOM 797 O ASP 53 5.839 51.732 28.881 1.00 0.00 O +ATOM 798 N LYS 54 7.904 51.574 29.773 1.00 0.00 N +ATOM 799 H LYS 54 8.868 51.319 29.614 1.00 0.00 H +ATOM 800 CA LYS 54 7.487 51.877 31.132 1.00 0.00 C +ATOM 801 HA LYS 54 8.316 51.725 31.824 1.00 0.00 H +ATOM 802 CB LYS 54 7.038 53.346 31.219 1.00 0.00 C +ATOM 803 HB2 LYS 54 6.180 53.461 30.556 1.00 0.00 H +ATOM 804 HB3 LYS 54 6.729 53.529 32.248 1.00 0.00 H +ATOM 805 CG LYS 54 8.124 54.351 30.827 1.00 0.00 C +ATOM 806 HG2 LYS 54 7.748 55.357 31.014 1.00 0.00 H +ATOM 807 HG3 LYS 54 9.002 54.171 31.447 1.00 0.00 H +ATOM 808 CD LYS 54 8.504 54.215 29.355 1.00 0.00 C +ATOM 809 HD2 LYS 54 8.379 53.170 29.072 1.00 0.00 H +ATOM 810 HD3 LYS 54 7.819 54.832 28.774 1.00 0.00 H +ATOM 811 CE LYS 54 9.936 54.648 29.077 1.00 0.00 C +ATOM 812 HE2 LYS 54 9.982 55.737 29.107 1.00 0.00 H +ATOM 813 HE3 LYS 54 10.581 54.236 29.853 1.00 0.00 H +ATOM 814 NZ LYS 54 10.398 54.167 27.738 1.00 0.00 N +ATOM 815 HZ1 LYS 54 9.801 54.549 27.019 1.00 0.00 H +ATOM 816 HZ2 LYS 54 11.349 54.469 27.582 1.00 0.00 H +ATOM 817 HZ3 LYS 54 10.356 53.158 27.710 1.00 0.00 H +ATOM 818 C LYS 54 6.393 50.961 31.663 1.00 0.00 C +ATOM 819 O LYS 54 5.632 51.346 32.552 1.00 0.00 O +ATOM 820 N GLY 55 6.318 49.748 31.119 1.00 0.00 N +ATOM 821 H GLY 55 6.949 49.466 30.382 1.00 0.00 H +ATOM 822 CA GLY 55 5.322 48.796 31.574 1.00 0.00 C +ATOM 823 HA2 GLY 55 5.820 47.829 31.647 1.00 0.00 H +ATOM 824 HA3 GLY 55 5.008 49.118 32.567 1.00 0.00 H +ATOM 825 C GLY 55 4.095 48.654 30.690 1.00 0.00 C +ATOM 826 O GLY 55 3.279 47.752 30.903 1.00 0.00 O +ATOM 827 N TYR 56 3.958 49.523 29.692 1.00 0.00 N +ATOM 828 H TYR 56 4.613 50.281 29.566 1.00 0.00 H +ATOM 829 CA TYR 56 2.796 49.459 28.810 1.00 0.00 C +ATOM 830 HA TYR 56 1.929 49.087 29.357 1.00 0.00 H +ATOM 831 CB TYR 56 2.475 50.856 28.276 1.00 0.00 C +ATOM 832 HB2 TYR 56 3.348 51.317 27.813 1.00 0.00 H +ATOM 833 HB3 TYR 56 1.703 50.703 27.522 1.00 0.00 H +ATOM 834 CG TYR 56 1.945 51.761 29.362 1.00 0.00 C +ATOM 835 CD1 TYR 56 0.590 51.770 29.691 1.00 0.00 C +ATOM 836 HD1 TYR 56 -0.099 51.161 29.105 1.00 0.00 H +ATOM 837 CE1 TYR 56 0.112 52.540 30.749 1.00 0.00 C +ATOM 838 HE1 TYR 56 -0.951 52.553 30.988 1.00 0.00 H +ATOM 839 CZ TYR 56 0.998 53.309 31.489 1.00 0.00 C +ATOM 840 OH TYR 56 0.540 54.054 32.553 1.00 0.00 O +ATOM 841 HH TYR 56 -0.406 53.967 32.692 1.00 0.00 H +ATOM 842 CE2 TYR 56 2.346 53.318 31.176 1.00 0.00 C +ATOM 843 HE2 TYR 56 3.041 53.924 31.757 1.00 0.00 H +ATOM 844 CD2 TYR 56 2.812 52.550 30.117 1.00 0.00 C +ATOM 845 HD2 TYR 56 3.872 52.557 29.864 1.00 0.00 H +ATOM 846 C TYR 56 2.941 48.472 27.657 1.00 0.00 C +ATOM 847 O TYR 56 1.981 48.213 26.936 1.00 0.00 O +ATOM 848 N THR 57 4.139 47.925 27.484 1.00 0.00 N +ATOM 849 H THR 57 4.907 48.183 28.088 1.00 0.00 H +ATOM 850 CA THR 57 4.389 46.958 26.423 1.00 0.00 C +ATOM 851 HA THR 57 3.447 46.679 25.950 1.00 0.00 H +ATOM 852 CB THR 57 5.327 47.546 25.345 1.00 0.00 C +ATOM 853 HB THR 57 6.225 47.925 25.832 1.00 0.00 H +ATOM 854 CG2 THR 57 5.717 46.479 24.312 1.00 0.00 C +ATOM 855 HG21 THR 57 4.819 46.100 23.824 1.00 0.00 H +ATOM 856 HG22 THR 57 6.377 46.920 23.565 1.00 0.00 H +ATOM 857 HG23 THR 57 6.232 45.659 24.813 1.00 0.00 H +ATOM 858 OG1 THR 57 4.657 48.621 24.678 1.00 0.00 O +ATOM 859 HG1 THR 57 5.235 48.991 24.007 1.00 0.00 H +ATOM 860 C THR 57 5.029 45.710 27.023 1.00 0.00 C +ATOM 861 O THR 57 5.996 45.801 27.783 1.00 0.00 O +ATOM 862 N LEU 58 4.466 44.551 26.701 1.00 0.00 N +ATOM 863 H LEU 58 3.647 44.525 26.110 1.00 0.00 H +ATOM 864 CA LEU 58 5.005 43.291 27.188 1.00 0.00 C +ATOM 865 HA LEU 58 5.851 43.480 27.849 1.00 0.00 H +ATOM 866 CB LEU 58 3.934 42.522 27.970 1.00 0.00 C +ATOM 867 HB2 LEU 58 3.156 42.300 27.240 1.00 0.00 H +ATOM 868 HB3 LEU 58 4.390 41.592 28.308 1.00 0.00 H +ATOM 869 CG LEU 58 3.315 43.254 29.171 1.00 0.00 C +ATOM 870 HG LEU 58 2.831 44.169 28.830 1.00 0.00 H +ATOM 871 CD1 LEU 58 2.286 42.355 29.836 1.00 0.00 C +ATOM 872 HD11 LEU 58 2.769 41.440 30.178 1.00 0.00 H +ATOM 873 HD12 LEU 58 1.846 42.873 30.688 1.00 0.00 H +ATOM 874 HD13 LEU 58 1.503 42.106 29.120 1.00 0.00 H +ATOM 875 CD2 LEU 58 4.398 43.642 30.172 1.00 0.00 C +ATOM 876 HD21 LEU 58 5.121 44.300 29.689 1.00 0.00 H +ATOM 877 HD22 LEU 58 3.944 44.160 31.017 1.00 0.00 H +ATOM 878 HD23 LEU 58 4.905 42.744 30.526 1.00 0.00 H +ATOM 879 C LEU 58 5.451 42.485 25.974 1.00 0.00 C +ATOM 880 O LEU 58 4.625 42.066 25.163 1.00 0.00 O +ATOM 881 N ASN 59 6.759 42.293 25.827 1.00 0.00 N +ATOM 882 H ASN 59 7.423 42.705 26.467 1.00 0.00 H +ATOM 883 CA ASN 59 7.272 41.519 24.703 1.00 0.00 C +ATOM 884 HA ASN 59 6.553 41.525 23.884 1.00 0.00 H +ATOM 885 CB ASN 59 8.580 42.131 24.208 1.00 0.00 C +ATOM 886 HB2 ASN 59 9.268 42.265 25.043 1.00 0.00 H +ATOM 887 HB3 ASN 59 9.024 41.455 23.477 1.00 0.00 H +ATOM 888 CG ASN 59 8.352 43.475 23.548 1.00 0.00 C +ATOM 889 OD1 ASN 59 7.467 43.604 22.701 1.00 0.00 O +ATOM 890 ND2 ASN 59 9.127 44.483 23.938 1.00 0.00 N +ATOM 891 HD21 ASN 59 9.009 45.396 23.524 1.00 0.00 H +ATOM 892 HD22 ASN 59 9.830 44.330 24.647 1.00 0.00 H +ATOM 893 C ASN 59 7.450 40.091 25.193 1.00 0.00 C +ATOM 894 O ASN 59 8.379 39.786 25.942 1.00 0.00 O +ATOM 895 N ILE 60 6.529 39.227 24.777 1.00 0.00 N +ATOM 896 H ILE 60 5.788 39.547 24.170 1.00 0.00 H +ATOM 897 CA ILE 60 6.512 37.838 25.214 1.00 0.00 C +ATOM 898 HA ILE 60 7.251 37.646 25.991 1.00 0.00 H +ATOM 899 CB ILE 60 5.101 37.490 25.747 1.00 0.00 C +ATOM 900 HB ILE 60 4.376 37.624 24.944 1.00 0.00 H +ATOM 901 CG2 ILE 60 5.054 36.042 26.239 1.00 0.00 C +ATOM 902 HG21 ILE 60 5.778 35.907 27.042 1.00 0.00 H +ATOM 903 HG22 ILE 60 4.054 35.816 26.610 1.00 0.00 H +ATOM 904 HG23 ILE 60 5.296 35.370 25.416 1.00 0.00 H +ATOM 905 CG1 ILE 60 4.732 38.476 26.865 1.00 0.00 C +ATOM 906 HG12 ILE 60 5.473 38.351 27.655 1.00 0.00 H +ATOM 907 HG13 ILE 60 4.816 39.478 26.444 1.00 0.00 H +ATOM 908 CD1 ILE 60 3.345 38.286 27.440 1.00 0.00 C +ATOM 909 HD11 ILE 60 3.260 37.284 27.862 1.00 0.00 H +ATOM 910 HD12 ILE 60 3.171 39.025 28.222 1.00 0.00 H +ATOM 911 HD13 ILE 60 2.604 38.412 26.651 1.00 0.00 H +ATOM 912 C ILE 60 6.908 36.846 24.127 1.00 0.00 C +ATOM 913 O ILE 60 6.374 36.871 23.019 1.00 0.00 O +ATOM 914 N LYS 61 7.848 35.966 24.453 1.00 0.00 N +ATOM 915 H LYS 61 8.284 35.993 25.363 1.00 0.00 H +ATOM 916 CA LYS 61 8.305 34.966 23.497 1.00 0.00 C +ATOM 917 HA LYS 61 7.771 35.083 22.554 1.00 0.00 H +ATOM 918 CB LYS 61 9.808 35.131 23.234 1.00 0.00 C +ATOM 919 HB2 LYS 61 9.947 36.079 22.715 1.00 0.00 H +ATOM 920 HB3 LYS 61 10.307 35.171 24.202 1.00 0.00 H +ATOM 921 CG LYS 61 10.405 34.008 22.404 1.00 0.00 C +ATOM 922 HG2 LYS 61 10.970 33.358 23.072 1.00 0.00 H +ATOM 923 HG3 LYS 61 9.585 33.445 21.958 1.00 0.00 H +ATOM 924 CD LYS 61 11.322 34.526 21.304 1.00 0.00 C +ATOM 925 HD2 LYS 61 11.663 33.673 20.717 1.00 0.00 H +ATOM 926 HD3 LYS 61 10.744 35.196 20.668 1.00 0.00 H +ATOM 927 CE LYS 61 12.523 35.269 21.861 1.00 0.00 C +ATOM 928 HE2 LYS 61 12.175 36.168 22.371 1.00 0.00 H +ATOM 929 HE3 LYS 61 13.037 34.623 22.573 1.00 0.00 H +ATOM 930 NZ LYS 61 13.465 35.651 20.766 1.00 0.00 N +ATOM 931 HZ1 LYS 61 12.989 36.250 20.106 1.00 0.00 H +ATOM 932 HZ2 LYS 61 14.255 36.143 21.158 1.00 0.00 H +ATOM 933 HZ3 LYS 61 13.787 34.819 20.294 1.00 0.00 H +ATOM 934 C LYS 61 8.014 33.558 24.019 1.00 0.00 C +ATOM 935 O LYS 61 8.223 33.266 25.198 1.00 0.00 O +ATOM 936 N PHE 62 7.517 32.700 23.134 1.00 0.00 N +ATOM 937 H PHE 62 7.336 33.015 22.192 1.00 0.00 H +ATOM 938 CA PHE 62 7.187 31.319 23.478 1.00 0.00 C +ATOM 939 HA PHE 62 7.131 31.204 24.560 1.00 0.00 H +ATOM 940 CB PHE 62 5.831 30.947 22.876 1.00 0.00 C +ATOM 941 HB2 PHE 62 5.838 31.199 21.816 1.00 0.00 H +ATOM 942 HB3 PHE 62 5.611 29.886 22.995 1.00 0.00 H +ATOM 943 CG PHE 62 4.679 31.697 23.490 1.00 0.00 C +ATOM 944 CD1 PHE 62 4.348 32.972 23.042 1.00 0.00 C +ATOM 945 HD1 PHE 62 4.912 33.408 22.217 1.00 0.00 H +ATOM 946 CE1 PHE 62 3.311 33.690 23.633 1.00 0.00 C +ATOM 947 HE1 PHE 62 3.065 34.688 23.272 1.00 0.00 H +ATOM 948 CZ PHE 62 2.590 33.134 24.683 1.00 0.00 C +ATOM 949 HZ PHE 62 1.777 33.693 25.147 1.00 0.00 H +ATOM 950 CE2 PHE 62 2.908 31.860 25.142 1.00 0.00 C +ATOM 951 HE2 PHE 62 2.348 31.417 25.966 1.00 0.00 H +ATOM 952 CD2 PHE 62 3.952 31.146 24.542 1.00 0.00 C +ATOM 953 HD2 PHE 62 4.204 30.147 24.898 1.00 0.00 H +ATOM 954 C PHE 62 8.284 30.405 22.953 1.00 0.00 C +ATOM 955 O PHE 62 8.718 30.535 21.810 1.00 0.00 O +ATOM 956 N ALA 63 8.710 29.469 23.795 1.00 0.00 N +ATOM 957 H ALA 63 8.309 29.427 24.721 1.00 0.00 H +ATOM 958 CA ALA 63 9.804 28.558 23.472 1.00 0.00 C +ATOM 959 HA ALA 63 10.543 29.178 22.965 1.00 0.00 H +ATOM 960 CB ALA 63 10.416 28.031 24.769 1.00 0.00 C +ATOM 961 HB1 ALA 63 9.691 27.400 25.284 1.00 0.00 H +ATOM 962 HB2 ALA 63 11.307 27.446 24.540 1.00 0.00 H +ATOM 963 HB3 ALA 63 10.687 28.870 25.410 1.00 0.00 H +ATOM 964 C ALA 63 9.471 27.390 22.560 1.00 0.00 C +ATOM 965 O ALA 63 10.372 26.794 21.962 1.00 0.00 O +ATOM 966 N GLY 64 8.188 27.060 22.467 1.00 0.00 N +ATOM 967 H GLY 64 7.481 27.579 22.968 1.00 0.00 H +ATOM 968 CA GLY 64 7.767 25.945 21.643 1.00 0.00 C +ATOM 969 HA2 GLY 64 6.729 26.088 21.342 1.00 0.00 H +ATOM 970 HA3 GLY 64 8.399 25.895 20.756 1.00 0.00 H +ATOM 971 C GLY 64 7.884 24.638 22.407 1.00 0.00 C +ATOM 972 O GLY 64 7.615 23.577 21.808 1.00 0.00 O +ATOM 973 OXT GLY 64 8.246 24.668 23.602 1.00 0.00 O +TER 974 GLY 64 +END diff --git a/dataset/pdb/6W8H.pdb b/dataset/pdb/6W8H.pdb new file mode 100644 index 000000000..a63b99890 --- /dev/null +++ b/dataset/pdb/6W8H.pdb @@ -0,0 +1,7268 @@ +HEADER TRANSFERASE/TRANSFERASE INHIBITOR 20-MAR-20 6W8H +TITLE H-PGDS COMPLEXED WITH INHIBITOR 1Y +COMPND MOL_ID: 1; +COMPND 2 MOLECULE: HEMATOPOIETIC PROSTAGLANDIN D SYNTHASE; +COMPND 3 CHAIN: A, C; +COMPND 4 SYNONYM: H-PGDS,GST CLASS-SIGMA,GLUTATHIONE S-TRANSFERASE, +COMPND 5 GLUTATHIONE-DEPENDENT PGD SYNTHASE,GLUTATHIONE-REQUIRING +COMPND 6 PROSTAGLANDIN D SYNTHASE,PROSTAGLANDIN-H2 D-ISOMERASE; +COMPND 7 EC: 5.3.99.2,2.5.1.18; +COMPND 8 ENGINEERED: YES +SOURCE MOL_ID: 1; +SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; +SOURCE 3 ORGANISM_COMMON: HUMAN; +SOURCE 4 ORGANISM_TAXID: 9606; +SOURCE 5 GENE: HPGDS, GSTS, PGDS, PTGDS2; +SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; +SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562 +KEYWDS GLUTATHIONE S-TRANSFERASE, HYDROLASE, TRANSFERASE-TRANSFERASE +KEYWDS 2 INHIBITOR COMPLEX +EXPDTA X-RAY DIFFRACTION +AUTHOR L.M.SHEWCHUK,P.WARD +REVDAT 1 04-NOV-20 6W8H 0 +JRNL AUTH R.CADILLA,D.N.DEATON,Y.DO,P.A.ELKINS,D.ENNULAT,J.H.GUSS, +JRNL AUTH 2 J.HOLT,M.R.JEUNE,A.G.KING,J.C.KLAPWIJK,H.F.KRAMER, +JRNL AUTH 3 N.J.KRAMER,S.B.LAFFAN,P.I.MASURIA,A.V.MCDOUGAL, +JRNL AUTH 4 P.N.MORTENSON,C.MUSETTI,G.E.PECKHAM,B.L.PIETRAK,C.POOLE, +JRNL AUTH 5 D.J.PRICE,A.R.RENDINA,G.SATI,G.SAXTY,B.G.SHEARER, +JRNL AUTH 6 L.M.SHEWCHUK,H.F.SNEDDON,E.L.STEWART,J.D.STUART,D.N.THOMAS, +JRNL AUTH 7 S.A.THOMSON,P.WARD,J.W.WILSON,T.XU,M.A.YOUNGMAN +JRNL TITL THE EXPLORATION OF AZA-QUINOLINES AS HEMATOPOIETIC +JRNL TITL 2 PROSTAGLANDIN D SYNTHASE (H-PGDS) INHIBITORS WITH LOW BRAIN +JRNL TITL 3 EXPOSURE. +JRNL REF BIOORG.MED.CHEM. V. 28 15791 2020 +JRNL REFN ESSN 1464-3391 +JRNL PMID 33059303 +JRNL DOI 10.1016/J.BMC.2020.115791 +REMARK 2 +REMARK 2 RESOLUTION. 1.97 ANGSTROMS. +REMARK 3 +REMARK 3 REFINEMENT. +REMARK 3 PROGRAM : REFMAC 5.8.0258 +REMARK 3 AUTHORS : MURSHUDOV,SKUBAK,LEBEDEV,PANNU,STEINER, +REMARK 3 : NICHOLLS,WINN,LONG,VAGIN +REMARK 3 +REMARK 3 REFINEMENT TARGET : NULL +REMARK 3 +REMARK 3 DATA USED IN REFINEMENT. +REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.97 +REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 47.98 +REMARK 3 DATA CUTOFF (SIGMA(F)) : 0.000 +REMARK 3 COMPLETENESS FOR RANGE (%) : 74.5 +REMARK 3 NUMBER OF REFLECTIONS : 22351 +REMARK 3 +REMARK 3 FIT TO DATA USED IN REFINEMENT. +REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT +REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM +REMARK 3 R VALUE (WORKING + TEST SET) : 0.200 +REMARK 3 R VALUE (WORKING SET) : 0.198 +REMARK 3 FREE R VALUE : 0.239 +REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.000 +REMARK 3 FREE R VALUE TEST SET COUNT : 1171 +REMARK 3 +REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. +REMARK 3 TOTAL NUMBER OF BINS USED : NULL +REMARK 3 BIN RESOLUTION RANGE HIGH (A) : 1.97 +REMARK 3 BIN RESOLUTION RANGE LOW (A) : 2.02 +REMARK 3 REFLECTION IN BIN (WORKING SET) : 244 +REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : 10.76 +REMARK 3 BIN R VALUE (WORKING SET) : 0.2580 +REMARK 3 BIN FREE R VALUE SET COUNT : 7 +REMARK 3 BIN FREE R VALUE : 0.2970 +REMARK 3 +REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. +REMARK 3 PROTEIN ATOMS : 3194 +REMARK 3 NUCLEIC ACID ATOMS : 0 +REMARK 3 HETEROGEN ATOMS : 96 +REMARK 3 SOLVENT ATOMS : 102 +REMARK 3 +REMARK 3 B VALUES. +REMARK 3 FROM WILSON PLOT (A**2) : NULL +REMARK 3 MEAN B VALUE (OVERALL, A**2) : 32.44 +REMARK 3 OVERALL ANISOTROPIC B VALUE. +REMARK 3 B11 (A**2) : 0.02000 +REMARK 3 B22 (A**2) : -0.28000 +REMARK 3 B33 (A**2) : 0.26000 +REMARK 3 B12 (A**2) : 0.00000 +REMARK 3 B13 (A**2) : -0.05000 +REMARK 3 B23 (A**2) : 0.00000 +REMARK 3 +REMARK 3 ESTIMATED OVERALL COORDINATE ERROR. +REMARK 3 ESU BASED ON R VALUE (A): 0.273 +REMARK 3 ESU BASED ON FREE R VALUE (A): 0.206 +REMARK 3 ESU BASED ON MAXIMUM LIKELIHOOD (A): 0.140 +REMARK 3 ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 9.968 +REMARK 3 +REMARK 3 CORRELATION COEFFICIENTS. +REMARK 3 CORRELATION COEFFICIENT FO-FC : 0.939 +REMARK 3 CORRELATION COEFFICIENT FO-FC FREE : 0.909 +REMARK 3 +REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES COUNT RMS WEIGHT +REMARK 3 BOND LENGTHS REFINED ATOMS (A): 3401 ; 0.009 ; 0.013 +REMARK 3 BOND LENGTHS OTHERS (A): 3108 ; 0.018 ; 0.017 +REMARK 3 BOND ANGLES REFINED ATOMS (DEGREES): 4645 ; 1.408 ; 1.642 +REMARK 3 BOND ANGLES OTHERS (DEGREES): 7176 ; 1.654 ; 1.597 +REMARK 3 TORSION ANGLES, PERIOD 1 (DEGREES): 401 ; 5.247 ; 5.000 +REMARK 3 TORSION ANGLES, PERIOD 2 (DEGREES): 174 ;30.644 ;21.954 +REMARK 3 TORSION ANGLES, PERIOD 3 (DEGREES): 537 ;13.291 ;15.000 +REMARK 3 TORSION ANGLES, PERIOD 4 (DEGREES): 19 ;19.060 ;15.000 +REMARK 3 CHIRAL-CENTER RESTRAINTS (A**3): 452 ; 0.094 ; 0.200 +REMARK 3 GENERAL PLANES REFINED ATOMS (A): 3753 ; 0.005 ; 0.020 +REMARK 3 GENERAL PLANES OTHERS (A): 732 ; 0.003 ; 0.020 +REMARK 3 NON-BONDED CONTACTS REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED CONTACTS OTHERS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 NON-BONDED TORSION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 H-BOND (X...Y) REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 H-BOND (X...Y) OTHERS (A): NULL ; NULL ; NULL +REMARK 3 POTENTIAL METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 POTENTIAL METAL-ION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY VDW REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY VDW OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY H-BOND REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY H-BOND OTHERS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY METAL-ION REFINED ATOMS (A): NULL ; NULL ; NULL +REMARK 3 SYMMETRY METAL-ION OTHERS (A): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 MAIN-CHAIN BOND REFINED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 MAIN-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE REFINED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 MAIN-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN BOND REFINED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN BOND OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE REFINED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SIDE-CHAIN ANGLE OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 LONG RANGE B REFINED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 LONG RANGE B OTHER ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 ANISOTROPIC THERMAL FACTOR RESTRAINTS. COUNT RMS WEIGHT +REMARK 3 RIGID-BOND RESTRAINTS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; FREE ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 SPHERICITY; BONDED ATOMS (A**2): NULL ; NULL ; NULL +REMARK 3 +REMARK 3 NCS RESTRAINTS STATISTICS +REMARK 3 NUMBER OF DIFFERENT NCS GROUPS : NULL +REMARK 3 +REMARK 3 TLS DETAILS +REMARK 3 NUMBER OF TLS GROUPS : 2 +REMARK 3 +REMARK 3 TLS GROUP : 1 +REMARK 3 NUMBER OF COMPONENTS GROUP : 1 +REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI +REMARK 3 RESIDUE RANGE : A 2 A 199 +REMARK 3 ORIGIN FOR THE GROUP (A): 5.8120 0.1460 29.6310 +REMARK 3 T TENSOR +REMARK 3 T11: 0.1293 T22: 0.1285 +REMARK 3 T33: 0.0524 T12: -0.0114 +REMARK 3 T13: -0.0229 T23: -0.0010 +REMARK 3 L TENSOR +REMARK 3 L11: 2.8768 L22: 3.4731 +REMARK 3 L33: 2.2134 L12: 0.1458 +REMARK 3 L13: -0.1230 L23: -1.0405 +REMARK 3 S TENSOR +REMARK 3 S11: -0.0065 S12: 0.0567 S13: -0.1703 +REMARK 3 S21: -0.1031 S22: 0.1837 S23: 0.1255 +REMARK 3 S31: 0.2385 S32: -0.0614 S33: -0.1772 +REMARK 3 +REMARK 3 TLS GROUP : 2 +REMARK 3 NUMBER OF COMPONENTS GROUP : 1 +REMARK 3 COMPONENTS C SSSEQI TO C SSSEQI +REMARK 3 RESIDUE RANGE : C 1 C 199 +REMARK 3 ORIGIN FOR THE GROUP (A): 12.6500 15.4850 12.4330 +REMARK 3 T TENSOR +REMARK 3 T11: 0.2955 T22: 0.2441 +REMARK 3 T33: 0.0140 T12: -0.1043 +REMARK 3 T13: 0.0331 T23: 0.0240 +REMARK 3 L TENSOR +REMARK 3 L11: 2.6423 L22: 2.8138 +REMARK 3 L33: 1.3498 L12: -0.0568 +REMARK 3 L13: -0.4822 L23: -0.3896 +REMARK 3 S TENSOR +REMARK 3 S11: -0.0841 S12: 0.3338 S13: 0.1074 +REMARK 3 S21: -0.6872 S22: 0.1046 S23: -0.1414 +REMARK 3 S31: -0.0949 S32: 0.1274 S33: -0.0205 +REMARK 3 +REMARK 3 BULK SOLVENT MODELLING. +REMARK 3 METHOD USED : NULL +REMARK 3 PARAMETERS FOR MASK CALCULATION +REMARK 3 VDW PROBE RADIUS : 1.20 +REMARK 3 ION PROBE RADIUS : 0.80 +REMARK 3 SHRINKAGE RADIUS : 0.80 +REMARK 3 +REMARK 3 OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING +REMARK 3 POSITIONS U VALUES : WITH TLS ADDED +REMARK 4 +REMARK 4 6W8H COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 +REMARK 100 +REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-MAR-20. +REMARK 100 THE DEPOSITION ID IS D_1000247803. +REMARK 200 +REMARK 200 EXPERIMENTAL DETAILS +REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION +REMARK 200 DATE OF DATA COLLECTION : 12-APR-17 +REMARK 200 TEMPERATURE (KELVIN) : 100 +REMARK 200 PH : 7.5-8.5 +REMARK 200 NUMBER OF CRYSTALS USED : 1 +REMARK 200 +REMARK 200 SYNCHROTRON (Y/N) : Y +REMARK 200 RADIATION SOURCE : APS +REMARK 200 BEAMLINE : 22-ID +REMARK 200 X-RAY GENERATOR MODEL : NULL +REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M +REMARK 200 WAVELENGTH OR RANGE (A) : 0.9 +REMARK 200 MONOCHROMATOR : NULL +REMARK 200 OPTICS : NULL +REMARK 200 +REMARK 200 DETECTOR TYPE : CCD +REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH +REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 +REMARK 200 DATA SCALING SOFTWARE : SCALEPACK +REMARK 200 +REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 29980 +REMARK 200 RESOLUTION RANGE HIGH (A) : 1.960 +REMARK 200 RESOLUTION RANGE LOW (A) : 100.000 +REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL +REMARK 200 +REMARK 200 OVERALL. +REMARK 200 COMPLETENESS FOR RANGE (%) : 95.2 +REMARK 200 DATA REDUNDANCY : 3.900 +REMARK 200 R MERGE (I) : 0.05400 +REMARK 200 R SYM (I) : NULL +REMARK 200 FOR THE DATA SET : 23.6600 +REMARK 200 +REMARK 200 IN THE HIGHEST RESOLUTION SHELL. +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.96 +REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.99 +REMARK 200 COMPLETENESS FOR SHELL (%) : 73.0 +REMARK 200 DATA REDUNDANCY IN SHELL : 2.40 +REMARK 200 R MERGE FOR SHELL (I) : NULL +REMARK 200 R SYM FOR SHELL (I) : NULL +REMARK 200 FOR SHELL : NULL +REMARK 200 +REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH +REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT +REMARK 200 SOFTWARE USED: MOLREP +REMARK 200 STARTING MODEL: 6N4E +REMARK 200 +REMARK 200 REMARK: NULL +REMARK 280 +REMARK 280 CRYSTAL +REMARK 280 SOLVENT CONTENT, VS (%): 44.90 +REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.23 +REMARK 280 +REMARK 280 CRYSTALLIZATION CONDITIONS: 50MM TRIS(HYDROXYMETHYL)AMINOMETHANE +REMARK 280 HYDROCHLORIDE PH 7.5, 50 MM SODIUM CHLORIDE, 1MM DTT, 15 MM +REMARK 280 GLUTATHIONE, 1 MM MGCL2, VAPOR DIFFUSION, TEMPERATURE 295K +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY +REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 +REMARK 290 +REMARK 290 SYMOP SYMMETRY +REMARK 290 NNNMMM OPERATOR +REMARK 290 1555 X,Y,Z +REMARK 290 2555 -X,Y+1/2,-Z +REMARK 290 +REMARK 290 WHERE NNN -> OPERATOR NUMBER +REMARK 290 MMM -> TRANSLATION VECTOR +REMARK 290 +REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS +REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM +REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY +REMARK 290 RELATED MOLECULES. +REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 +REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 33.59850 +REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 +REMARK 290 +REMARK 290 REMARK: NULL +REMARK 300 +REMARK 300 BIOMOLECULE: 1 +REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM +REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN +REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON +REMARK 300 BURIED SURFACE AREA. +REMARK 350 +REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN +REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE +REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS +REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND +REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. +REMARK 350 +REMARK 350 BIOMOLECULE: 1 +REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC +REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC +REMARK 350 SOFTWARE USED: PISA +REMARK 350 TOTAL BURIED SURFACE AREA: 4210 ANGSTROM**2 +REMARK 350 SURFACE AREA OF THE COMPLEX: 17610 ANGSTROM**2 +REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -25.0 KCAL/MOL +REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, C +REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 +REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 +REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 +REMARK 465 +REMARK 465 MISSING RESIDUES +REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE +REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN +REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) +REMARK 465 +REMARK 465 M RES C SSSEQI +REMARK 465 MET A -13 +REMARK 465 HIS A -12 +REMARK 465 HIS A -11 +REMARK 465 HIS A -10 +REMARK 465 HIS A -9 +REMARK 465 HIS A -8 +REMARK 465 HIS A -7 +REMARK 465 GLU A -6 +REMARK 465 ASN A -5 +REMARK 465 LEU A -4 +REMARK 465 TYR A -3 +REMARK 465 PHE A -2 +REMARK 465 GLN A -1 +REMARK 465 GLY A 0 +REMARK 465 MET A 1 +REMARK 465 MET C -13 +REMARK 465 HIS C -12 +REMARK 465 HIS C -11 +REMARK 465 HIS C -10 +REMARK 465 HIS C -9 +REMARK 465 HIS C -8 +REMARK 465 HIS C -7 +REMARK 465 GLU C -6 +REMARK 465 ASN C -5 +REMARK 465 LEU C -4 +REMARK 465 TYR C -3 +REMARK 465 PHE C -2 +REMARK 465 GLN C -1 +REMARK 465 GLY C 0 +REMARK 470 +REMARK 470 MISSING ATOM +REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; +REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; +REMARK 470 I=INSERTION CODE): +REMARK 470 M RES CSSEQI ATOMS +REMARK 470 ASP A 26 CG OD1 OD2 +REMARK 470 GLN A 28 CD OE1 NE2 +REMARK 470 GLU A 35 CG CD OE1 OE2 +REMARK 470 LYS A 107 CG CD CE NZ +REMARK 470 LYS A 108 CG CD CE NZ +REMARK 470 GLN A 109 CG CD OE1 NE2 +REMARK 470 ASP A 110 CG OD1 OD2 +REMARK 470 MET A 115 SD CE +REMARK 470 ASN A 144 CG OD1 ND2 +REMARK 470 LYS A 192 CD CE NZ +REMARK 470 ARG A 193 NE CZ NH1 NH2 +REMARK 470 MET C 1 CG SD CE +REMARK 470 ASN C 3 CG OD1 ND2 +REMARK 470 GLU C 35 CG CD OE1 OE2 +REMARK 470 ASP C 38 CG OD1 OD2 +REMARK 470 GLU C 41 CG CD OE1 OE2 +REMARK 470 SER C 44 OG +REMARK 470 LYS C 107 CG CD CE NZ +REMARK 470 GLN C 109 CG CD OE1 NE2 +REMARK 470 GLU C 113 CG CD OE1 OE2 +REMARK 470 GLN C 114 CG CD OE1 NE2 +REMARK 470 MET C 115 CG SD CE +REMARK 470 LYS C 179 CE NZ +REMARK 470 LYS C 180 CE NZ +REMARK 470 LYS C 192 CG CD CE NZ +REMARK 470 ARG C 193 NE CZ NH1 NH2 +REMARK 470 GLN C 196 CG CD OE1 NE2 +REMARK 500 +REMARK 500 GEOMETRY AND STEREOCHEMISTRY +REMARK 500 SUBTOPIC: TORSION ANGLES +REMARK 500 +REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: +REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; +REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). +REMARK 500 +REMARK 500 STANDARD TABLE: +REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) +REMARK 500 +REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- +REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 +REMARK 500 +REMARK 500 M RES CSSEQI PSI PHI +REMARK 500 ASP A 57 57.67 32.66 +REMARK 500 GLN A 63 108.11 73.15 +REMARK 500 ARG C 12 -71.78 -65.96 +REMARK 500 GLN C 63 110.35 72.53 +REMARK 500 +REMARK 500 REMARK: NULL +REMARK 800 +REMARK 800 SITE +REMARK 800 SITE_IDENTIFIER: AC1 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue GSH A 201 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC2 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue EDO A 202 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC3 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue TJG A 203 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC4 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue GSH C 201 +REMARK 800 +REMARK 800 SITE_IDENTIFIER: AC5 +REMARK 800 EVIDENCE_CODE: SOFTWARE +REMARK 800 SITE_DESCRIPTION: binding site for residue TJG C 202 +DBREF 6W8H A 1 199 UNP O60760 HPGDS_HUMAN 1 199 +DBREF 6W8H C 1 199 UNP O60760 HPGDS_HUMAN 1 199 +SEQADV 6W8H MET A -13 UNP O60760 INITIATING METHIONINE +SEQADV 6W8H HIS A -12 UNP O60760 EXPRESSION TAG +SEQADV 6W8H HIS A -11 UNP O60760 EXPRESSION TAG +SEQADV 6W8H HIS A -10 UNP O60760 EXPRESSION TAG +SEQADV 6W8H HIS A -9 UNP O60760 EXPRESSION TAG +SEQADV 6W8H HIS A -8 UNP O60760 EXPRESSION TAG +SEQADV 6W8H HIS A -7 UNP O60760 EXPRESSION TAG +SEQADV 6W8H GLU A -6 UNP O60760 EXPRESSION TAG +SEQADV 6W8H ASN A -5 UNP O60760 EXPRESSION TAG +SEQADV 6W8H LEU A -4 UNP O60760 EXPRESSION TAG +SEQADV 6W8H TYR A -3 UNP O60760 EXPRESSION TAG +SEQADV 6W8H PHE A -2 UNP O60760 EXPRESSION TAG +SEQADV 6W8H GLN A -1 UNP O60760 EXPRESSION TAG +SEQADV 6W8H GLY A 0 UNP O60760 EXPRESSION TAG +SEQADV 6W8H MET C -13 UNP O60760 INITIATING METHIONINE +SEQADV 6W8H HIS C -12 UNP O60760 EXPRESSION TAG +SEQADV 6W8H HIS C -11 UNP O60760 EXPRESSION TAG +SEQADV 6W8H HIS C -10 UNP O60760 EXPRESSION TAG +SEQADV 6W8H HIS C -9 UNP O60760 EXPRESSION TAG +SEQADV 6W8H HIS C -8 UNP O60760 EXPRESSION TAG +SEQADV 6W8H HIS C -7 UNP O60760 EXPRESSION TAG +SEQADV 6W8H GLU C -6 UNP O60760 EXPRESSION TAG +SEQADV 6W8H ASN C -5 UNP O60760 EXPRESSION TAG +SEQADV 6W8H LEU C -4 UNP O60760 EXPRESSION TAG +SEQADV 6W8H TYR C -3 UNP O60760 EXPRESSION TAG +SEQADV 6W8H PHE C -2 UNP O60760 EXPRESSION TAG +SEQADV 6W8H GLN C -1 UNP O60760 EXPRESSION TAG +SEQADV 6W8H GLY C 0 UNP O60760 EXPRESSION TAG +SEQRES 1 A 213 MET HIS HIS HIS HIS HIS HIS GLU ASN LEU TYR PHE GLN +SEQRES 2 A 213 GLY MET PRO ASN TYR LYS LEU THR TYR PHE ASN MET ARG +SEQRES 3 A 213 GLY ARG ALA GLU ILE ILE ARG TYR ILE PHE ALA TYR LEU +SEQRES 4 A 213 ASP ILE GLN TYR GLU ASP HIS ARG ILE GLU GLN ALA ASP +SEQRES 5 A 213 TRP PRO GLU ILE LYS SER THR LEU PRO PHE GLY LYS ILE +SEQRES 6 A 213 PRO ILE LEU GLU VAL ASP GLY LEU THR LEU HIS GLN SER +SEQRES 7 A 213 LEU ALA ILE ALA ARG TYR LEU THR LYS ASN THR ASP LEU +SEQRES 8 A 213 ALA GLY ASN THR GLU MET GLU GLN CYS HIS VAL ASP ALA +SEQRES 9 A 213 ILE VAL ASP THR LEU ASP ASP PHE MET SER CYS PHE PRO +SEQRES 10 A 213 TRP ALA GLU LYS LYS GLN ASP VAL LYS GLU GLN MET PHE +SEQRES 11 A 213 ASN GLU LEU LEU THR TYR ASN ALA PRO HIS LEU MET GLN +SEQRES 12 A 213 ASP LEU ASP THR TYR LEU GLY GLY ARG GLU TRP LEU ILE +SEQRES 13 A 213 GLY ASN SER VAL THR TRP ALA ASP PHE TYR TRP GLU ILE +SEQRES 14 A 213 CYS SER THR THR LEU LEU VAL PHE LYS PRO ASP LEU LEU +SEQRES 15 A 213 ASP ASN HIS PRO ARG LEU VAL THR LEU ARG LYS LYS VAL +SEQRES 16 A 213 GLN ALA ILE PRO ALA VAL ALA ASN TRP ILE LYS ARG ARG +SEQRES 17 A 213 PRO GLN THR LYS LEU +SEQRES 1 C 213 MET HIS HIS HIS HIS HIS HIS GLU ASN LEU TYR PHE GLN +SEQRES 2 C 213 GLY MET PRO ASN TYR LYS LEU THR TYR PHE ASN MET ARG +SEQRES 3 C 213 GLY ARG ALA GLU ILE ILE ARG TYR ILE PHE ALA TYR LEU +SEQRES 4 C 213 ASP ILE GLN TYR GLU ASP HIS ARG ILE GLU GLN ALA ASP +SEQRES 5 C 213 TRP PRO GLU ILE LYS SER THR LEU PRO PHE GLY LYS ILE +SEQRES 6 C 213 PRO ILE LEU GLU VAL ASP GLY LEU THR LEU HIS GLN SER +SEQRES 7 C 213 LEU ALA ILE ALA ARG TYR LEU THR LYS ASN THR ASP LEU +SEQRES 8 C 213 ALA GLY ASN THR GLU MET GLU GLN CYS HIS VAL ASP ALA +SEQRES 9 C 213 ILE VAL ASP THR LEU ASP ASP PHE MET SER CYS PHE PRO +SEQRES 10 C 213 TRP ALA GLU LYS LYS GLN ASP VAL LYS GLU GLN MET PHE +SEQRES 11 C 213 ASN GLU LEU LEU THR TYR ASN ALA PRO HIS LEU MET GLN +SEQRES 12 C 213 ASP LEU ASP THR TYR LEU GLY GLY ARG GLU TRP LEU ILE +SEQRES 13 C 213 GLY ASN SER VAL THR TRP ALA ASP PHE TYR TRP GLU ILE +SEQRES 14 C 213 CYS SER THR THR LEU LEU VAL PHE LYS PRO ASP LEU LEU +SEQRES 15 C 213 ASP ASN HIS PRO ARG LEU VAL THR LEU ARG LYS LYS VAL +SEQRES 16 C 213 GLN ALA ILE PRO ALA VAL ALA ASN TRP ILE LYS ARG ARG +SEQRES 17 C 213 PRO GLN THR LYS LEU +HET GSH A 201 20 +HET EDO A 202 4 +HET TJG A 203 26 +HET GSH C 201 20 +HET TJG C 202 26 +HETNAM GSH GLUTATHIONE +HETNAM EDO 1,2-ETHANEDIOL +HETNAM TJG 7-CYCLOPROPYL-N-[TRANS-4-(2-HYDROXYPROPAN-2-YL) +HETNAM 2 TJG CYCLOHEXYL]-1,8-NAPHTHYRIDINE-3-CARBOXAMIDE +HETSYN EDO ETHYLENE GLYCOL +FORMUL 3 GSH 2(C10 H17 N3 O6 S) +FORMUL 4 EDO C2 H6 O2 +FORMUL 5 TJG 2(C21 H27 N3 O2) +FORMUL 8 HOH *102(H2 O) +HELIX 1 AA1 ARG A 12 ARG A 14 5 3 +HELIX 2 AA2 ALA A 15 ASP A 26 1 12 +HELIX 3 AA3 GLU A 35 ALA A 37 5 3 +HELIX 4 AA4 ASP A 38 SER A 44 1 7 +HELIX 5 AA5 GLN A 63 LYS A 73 1 11 +HELIX 6 AA6 THR A 81 PHE A 102 1 22 +HELIX 7 AA7 LYS A 108 TYR A 122 1 15 +HELIX 8 AA8 TYR A 122 GLY A 136 1 15 +HELIX 9 AA9 THR A 147 LYS A 164 1 18 +HELIX 10 AB1 HIS A 171 ALA A 183 1 13 +HELIX 11 AB2 ILE A 184 ARG A 194 1 11 +HELIX 12 AB3 ARG C 12 ARG C 14 5 3 +HELIX 13 AB4 ALA C 15 LEU C 25 1 11 +HELIX 14 AB5 GLU C 35 ALA C 37 5 3 +HELIX 15 AB6 ASP C 38 LEU C 46 1 9 +HELIX 16 AB7 GLN C 63 LYS C 73 1 11 +HELIX 17 AB8 THR C 75 GLY C 79 5 5 +HELIX 18 AB9 THR C 81 CYS C 101 1 21 +HELIX 19 AC1 LYS C 108 TYR C 122 1 15 +HELIX 20 AC2 TYR C 122 GLY C 136 1 15 +HELIX 21 AC3 THR C 147 LYS C 164 1 18 +HELIX 22 AC4 HIS C 171 ALA C 183 1 13 +HELIX 23 AC5 ILE C 184 ARG C 194 1 11 +SHEET 1 AA1 4 GLU A 30 ILE A 34 0 +SHEET 2 AA1 4 TYR A 4 PHE A 9 1 N LEU A 6 O GLU A 30 +SHEET 3 AA1 4 ILE A 53 VAL A 56 -1 O GLU A 55 N LYS A 5 +SHEET 4 AA1 4 LEU A 59 HIS A 62 -1 O LEU A 61 N LEU A 54 +SHEET 1 AA2 4 GLU C 30 ILE C 34 0 +SHEET 2 AA2 4 TYR C 4 PHE C 9 1 N LEU C 6 O GLU C 30 +SHEET 3 AA2 4 ILE C 53 VAL C 56 -1 O GLU C 55 N LYS C 5 +SHEET 4 AA2 4 LEU C 59 HIS C 62 -1 O LEU C 59 N VAL C 56 +CISPEP 1 ILE A 51 PRO A 52 0 9.39 +CISPEP 2 ILE C 51 PRO C 52 0 9.06 +SITE 1 AC1 12 TYR A 8 ARG A 14 TRP A 39 LYS A 43 +SITE 2 AC1 12 LYS A 50 ILE A 51 PRO A 52 GLN A 63 +SITE 3 AC1 12 SER A 64 TJG A 203 HOH A 315 ASP C 97 +SITE 1 AC2 2 GLN A 28 TYR A 29 +SITE 1 AC3 10 PHE A 9 MET A 11 GLY A 13 ARG A 14 +SITE 2 AC3 10 GLN A 36 TRP A 39 TRP A 104 TYR A 152 +SITE 3 AC3 10 GSH A 201 HOH A 304 +SITE 1 AC4 12 ASP A 97 TYR C 8 ARG C 14 TRP C 39 +SITE 2 AC4 12 LYS C 43 LYS C 50 ILE C 51 PRO C 52 +SITE 3 AC4 12 GLN C 63 SER C 64 TJG C 202 HOH C 328 +SITE 1 AC5 9 PHE C 9 MET C 11 GLY C 13 ARG C 14 +SITE 2 AC5 9 GLN C 36 TRP C 104 TYR C 152 GSH C 201 +SITE 3 AC5 9 HOH C 318 +CRYST1 48.331 67.197 69.740 90.00 96.88 90.00 P 1 21 1 4 +ORIGX1 1.000000 0.000000 0.000000 0.00000 +ORIGX2 0.000000 1.000000 0.000000 0.00000 +ORIGX3 0.000000 0.000000 1.000000 0.00000 +SCALE1 0.020691 0.000000 0.002498 0.00000 +SCALE2 0.000000 0.014882 0.000000 0.00000 +SCALE3 0.000000 0.000000 0.014443 0.00000 +ATOM 1 N PRO A 2 5.343 17.613 45.576 1.00 50.80 N +ANISOU 1 N PRO A 2 8487 5913 4899 444 974 -1773 N +ATOM 2 CA PRO A 2 4.165 17.843 44.717 1.00 49.46 C +ANISOU 2 CA PRO A 2 8136 5664 4991 581 1189 -1613 C +ATOM 3 C PRO A 2 3.106 16.733 44.767 1.00 47.44 C +ANISOU 3 C PRO A 2 7749 5581 4696 690 1337 -1403 C +ATOM 4 O PRO A 2 3.410 15.600 45.131 1.00 47.51 O +ANISOU 4 O PRO A 2 7748 5775 4526 637 1234 -1328 O +ATOM 5 CB PRO A 2 4.737 17.913 43.283 1.00 47.42 C +ANISOU 5 CB PRO A 2 7652 5360 5002 486 1021 -1482 C +ATOM 6 CG PRO A 2 6.060 17.209 43.362 1.00 46.34 C +ANISOU 6 CG PRO A 2 7512 5354 4738 323 747 -1501 C +ATOM 7 CD PRO A 2 6.569 17.500 44.755 1.00 49.12 C +ANISOU 7 CD PRO A 2 8140 5708 4814 280 698 -1734 C +ATOM 8 N ASN A 3 1.881 17.086 44.389 1.00 46.05 N +ANISOU 8 N ASN A 3 7458 5329 4709 836 1570 -1298 N +ATOM 9 CA ASN A 3 0.765 16.136 44.287 1.00 43.85 C +ANISOU 9 CA ASN A 3 7005 5191 4465 929 1715 -1073 C +ATOM 10 C ASN A 3 0.673 15.708 42.825 1.00 39.59 C +ANISOU 10 C ASN A 3 6184 4673 4182 876 1583 -856 C +ATOM 11 O ASN A 3 0.781 16.565 41.915 1.00 39.57 O +ANISOU 11 O ASN A 3 6106 4526 4402 870 1544 -849 O +ATOM 12 CB ASN A 3 -0.537 16.757 44.792 1.00 46.73 C +ANISOU 12 CB ASN A 3 7391 5473 4890 1122 2050 -1077 C +ATOM 13 CG ASN A 3 -1.787 16.055 44.284 1.00 46.60 C +ANISOU 13 CG ASN A 3 7102 5550 5052 1211 2188 -802 C +ATOM 14 OD1 ASN A 3 -1.939 14.839 44.424 1.00 45.92 O +ANISOU 14 OD1 ASN A 3 6935 5644 4867 1164 2144 -659 O +ATOM 15 ND2 ASN A 3 -2.715 16.833 43.721 1.00 47.64 N +ANISOU 15 ND2 ASN A 3 7087 5551 5463 1341 2353 -719 N +ATOM 16 N TYR A 4 0.489 14.409 42.619 1.00 35.41 N +ANISOU 16 N TYR A 4 5524 4315 3614 834 1514 -683 N +ATOM 17 CA TYR A 4 0.451 13.804 41.287 1.00 31.55 C +ANISOU 17 CA TYR A 4 4803 3870 3313 767 1369 -495 C +ATOM 18 C TYR A 4 -0.892 13.134 41.067 1.00 30.17 C +ANISOU 18 C TYR A 4 4438 3770 3252 841 1503 -280 C +ATOM 19 O TYR A 4 -1.362 12.396 41.942 1.00 31.01 O +ANISOU 19 O TYR A 4 4578 3981 3224 875 1612 -235 O +ATOM 20 CB TYR A 4 1.536 12.745 41.161 1.00 29.67 C +ANISOU 20 CB TYR A 4 4577 3750 2945 631 1137 -490 C +ATOM 21 CG TYR A 4 2.947 13.259 41.214 1.00 29.67 C +ANISOU 21 CG TYR A 4 4701 3699 2872 533 965 -661 C +ATOM 22 CD1 TYR A 4 3.694 13.170 42.384 1.00 30.93 C +ANISOU 22 CD1 TYR A 4 5057 3904 2791 497 910 -811 C +ATOM 23 CD2 TYR A 4 3.544 13.814 40.087 1.00 28.47 C +ANISOU 23 CD2 TYR A 4 4462 3463 2891 466 848 -656 C +ATOM 24 CE1 TYR A 4 5.005 13.615 42.426 1.00 31.20 C +ANISOU 24 CE1 TYR A 4 5175 3897 2781 390 725 -954 C +ATOM 25 CE2 TYR A 4 4.851 14.265 40.116 1.00 28.78 C +ANISOU 25 CE2 TYR A 4 4583 3458 2893 364 693 -791 C +ATOM 26 CZ TYR A 4 5.584 14.153 41.284 1.00 30.22 C +ANISOU 26 CZ TYR A 4 4937 3683 2859 321 623 -940 C +ATOM 27 OH TYR A 4 6.881 14.604 41.324 1.00 31.27 O +ANISOU 27 OH TYR A 4 5126 3776 2977 205 448 -1064 O +ATOM 28 N LYS A 5 -1.486 13.370 39.907 1.00 28.10 N +ANISOU 28 N LYS A 5 3977 3463 3236 855 1483 -133 N +ATOM 29 CA LYS A 5 -2.702 12.648 39.501 1.00 27.23 C +ANISOU 29 CA LYS A 5 3645 3433 3266 887 1545 94 C +ATOM 30 C LYS A 5 -2.502 12.108 38.090 1.00 24.28 C +ANISOU 30 C LYS A 5 3117 3097 3011 772 1320 221 C +ATOM 31 O LYS A 5 -2.355 12.886 37.137 1.00 23.74 O +ANISOU 31 O LYS A 5 2994 2945 3080 766 1249 238 O +ATOM 32 CB LYS A 5 -3.942 13.542 39.570 1.00 29.49 C +ANISOU 32 CB LYS A 5 3820 3633 3751 1047 1777 172 C +ATOM 33 CG LYS A 5 -5.190 12.907 38.965 1.00 29.82 C +ANISOU 33 CG LYS A 5 3583 3753 3993 1063 1802 433 C +ATOM 34 CD LYS A 5 -6.421 13.788 39.085 1.00 32.35 C +ANISOU 34 CD LYS A 5 3761 3992 4537 1240 2043 531 C +ATOM 35 CE LYS A 5 -7.553 13.270 38.217 1.00 32.69 C +ANISOU 35 CE LYS A 5 3488 4107 4825 1226 1993 810 C +ATOM 36 NZ LYS A 5 -8.734 14.192 38.212 1.00 35.44 N +ANISOU 36 NZ LYS A 5 3653 4370 5440 1410 2210 935 N +ATOM 37 N LEU A 6 -2.505 10.785 37.980 1.00 22.33 N +ANISOU 37 N LEU A 6 2814 2967 2701 683 1217 310 N +ATOM 38 CA LEU A 6 -2.320 10.076 36.711 1.00 20.10 C +ANISOU 38 CA LEU A 6 2418 2727 2491 567 1008 408 C +ATOM 39 C LEU A 6 -3.684 9.678 36.208 1.00 20.48 C +ANISOU 39 C LEU A 6 2246 2815 2720 576 1037 620 C +ATOM 40 O LEU A 6 -4.460 9.125 36.989 1.00 21.55 O +ANISOU 40 O LEU A 6 2328 3001 2857 611 1165 700 O +ATOM 41 CB LEU A 6 -1.453 8.840 36.927 1.00 18.69 C +ANISOU 41 CB LEU A 6 2328 2625 2148 465 876 361 C +ATOM 42 CG LEU A 6 -1.282 7.877 35.743 1.00 17.30 C +ANISOU 42 CG LEU A 6 2065 2489 2018 349 682 441 C +ATOM 43 CD1 LEU A 6 -0.590 8.526 34.555 1.00 16.28 C +ANISOU 43 CD1 LEU A 6 1936 2317 1930 307 560 396 C +ATOM 44 CD2 LEU A 6 -0.509 6.637 36.188 1.00 16.50 C +ANISOU 44 CD2 LEU A 6 2056 2437 1774 282 596 397 C +ATOM 45 N THR A 7 -3.958 9.963 34.939 1.00 19.74 N +ANISOU 45 N THR A 7 2026 2704 2770 539 915 718 N +ATOM 46 CA THR A 7 -5.230 9.593 34.304 1.00 20.41 C +ANISOU 46 CA THR A 7 1880 2833 3040 523 885 933 C +ATOM 47 C THR A 7 -4.962 8.698 33.104 1.00 18.90 C +ANISOU 47 C THR A 7 1655 2697 2828 367 635 981 C +ATOM 48 O THR A 7 -4.210 9.070 32.203 1.00 17.79 O +ANISOU 48 O THR A 7 1580 2535 2643 322 508 925 O +ATOM 49 CB THR A 7 -6.065 10.826 33.897 1.00 21.99 C +ANISOU 49 CB THR A 7 1938 2965 3451 638 969 1043 C +ATOM 50 OG1 THR A 7 -6.344 11.615 35.057 1.00 23.51 O +ANISOU 50 OG1 THR A 7 2182 3090 3661 795 1228 976 O +ATOM 51 CG2 THR A 7 -7.384 10.437 33.276 1.00 23.25 C +ANISOU 51 CG2 THR A 7 1832 3185 3816 615 915 1284 C +ATOM 52 N TYR A 8 -5.619 7.539 33.103 1.00 19.01 N +ANISOU 52 N TYR A 8 1569 2776 2879 285 580 1089 N +ATOM 53 CA TYR A 8 -5.571 6.574 32.003 1.00 18.22 C +ANISOU 53 CA TYR A 8 1437 2715 2768 130 348 1133 C +ATOM 54 C TYR A 8 -6.781 5.652 32.089 1.00 19.69 C +ANISOU 54 C TYR A 8 1441 2946 3094 59 326 1306 C +ATOM 55 O TYR A 8 -7.549 5.757 33.057 1.00 20.99 O +ANISOU 55 O TYR A 8 1504 3119 3350 141 514 1393 O +ATOM 56 CB TYR A 8 -4.289 5.759 32.124 1.00 16.40 C +ANISOU 56 CB TYR A 8 1407 2480 2343 62 274 966 C +ATOM 57 CG TYR A 8 -3.937 4.944 30.906 1.00 15.63 C +ANISOU 57 CG TYR A 8 1342 2398 2198 -74 56 948 C +ATOM 58 CD1 TYR A 8 -3.782 5.550 29.667 1.00 15.46 C +ANISOU 58 CD1 TYR A 8 1314 2385 2173 -103 -61 957 C +ATOM 59 CD2 TYR A 8 -3.735 3.570 30.994 1.00 15.31 C +ANISOU 59 CD2 TYR A 8 1357 2354 2104 -170 -21 920 C +ATOM 60 CE1 TYR A 8 -3.444 4.813 28.544 1.00 15.16 C +ANISOU 60 CE1 TYR A 8 1337 2367 2054 -224 -244 923 C +ATOM 61 CE2 TYR A 8 -3.381 2.825 29.878 1.00 14.99 C +ANISOU 61 CE2 TYR A 8 1377 2309 2009 -287 -204 873 C +ATOM 62 CZ TYR A 8 -3.234 3.458 28.657 1.00 14.94 C +ANISOU 62 CZ TYR A 8 1377 2326 1973 -312 -310 866 C +ATOM 63 OH TYR A 8 -2.883 2.760 27.538 1.00 14.99 O +ANISOU 63 OH TYR A 8 1469 2335 1890 -422 -474 805 O +ATOM 64 N PHE A 9 -6.946 4.784 31.093 1.00 19.81 N +ANISOU 64 N PHE A 9 1418 2985 3123 -92 106 1353 N +ATOM 65 CA PHE A 9 -7.918 3.675 31.149 1.00 21.30 C +ANISOU 65 CA PHE A 9 1459 3197 3434 -207 42 1494 C +ATOM 66 C PHE A 9 -7.555 2.689 32.253 1.00 20.97 C +ANISOU 66 C PHE A 9 1521 3134 3310 -221 146 1439 C +ATOM 67 O PHE A 9 -6.408 2.666 32.696 1.00 19.49 O +ANISOU 67 O PHE A 9 1538 2921 2946 -174 192 1276 O +ATOM 68 CB PHE A 9 -7.956 2.927 29.830 1.00 21.53 C +ANISOU 68 CB PHE A 9 1493 3235 3451 -384 -236 1499 C +ATOM 69 CG PHE A 9 -8.379 3.784 28.682 1.00 22.35 C +ANISOU 69 CG PHE A 9 1496 3379 3617 -391 -372 1585 C +ATOM 70 CD1 PHE A 9 -7.502 4.069 27.660 1.00 21.44 C +ANISOU 70 CD1 PHE A 9 1540 3266 3338 -421 -505 1469 C +ATOM 71 CD2 PHE A 9 -9.661 4.315 28.637 1.00 24.38 C +ANISOU 71 CD2 PHE A 9 1487 3675 4100 -359 -359 1802 C +ATOM 72 CE1 PHE A 9 -7.893 4.869 26.599 1.00 22.48 C +ANISOU 72 CE1 PHE A 9 1590 3442 3508 -428 -634 1573 C +ATOM 73 CE2 PHE A 9 -10.057 5.117 27.579 1.00 25.36 C +ANISOU 73 CE2 PHE A 9 1511 3837 4286 -359 -501 1909 C +ATOM 74 CZ PHE A 9 -9.177 5.384 26.553 1.00 24.42 C +ANISOU 74 CZ PHE A 9 1574 3723 3979 -399 -646 1797 C +ATOM 75 N ASN A 10 -8.519 1.879 32.680 1.00 22.57 N +ANISOU 75 N ASN A 10 1573 3348 3652 -291 175 1594 N +ATOM 76 CA ASN A 10 -8.279 0.807 33.670 1.00 22.64 C +ANISOU 76 CA ASN A 10 1670 3332 3600 -324 258 1588 C +ATOM 77 C ASN A 10 -7.555 -0.322 32.961 1.00 21.87 C +ANISOU 77 C ASN A 10 1717 3170 3420 -470 39 1483 C +ATOM 78 O ASN A 10 -8.152 -1.335 32.638 1.00 22.97 O +ANISOU 78 O ASN A 10 1777 3274 3674 -620 -81 1574 O +ATOM 79 CB ASN A 10 -9.559 0.304 34.333 1.00 24.86 C +ANISOU 79 CB ASN A 10 1733 3638 4074 -360 374 1810 C +ATOM 80 CG ASN A 10 -9.310 -0.856 35.294 1.00 25.17 C +ANISOU 80 CG ASN A 10 1870 3643 4048 -409 448 1831 C +ATOM 81 OD1 ASN A 10 -8.262 -0.943 35.945 1.00 23.90 O +ANISOU 81 OD1 ASN A 10 1928 3466 3684 -338 511 1696 O +ATOM 82 ND2 ASN A 10 -10.270 -1.771 35.382 1.00 27.04 N +ANISOU 82 ND2 ASN A 10 1937 3867 4470 -538 427 2018 N +ATOM 83 N MET A 11 -6.269 -0.105 32.708 1.00 20.20 N +ANISOU 83 N MET A 11 1713 2937 3024 -424 -3 1291 N +ATOM 84 CA MET A 11 -5.391 -1.142 32.161 1.00 19.56 C +ANISOU 84 CA MET A 11 1796 2785 2850 -519 -160 1166 C +ATOM 85 C MET A 11 -3.945 -0.724 32.388 1.00 17.30 C +ANISOU 85 C MET A 11 1702 2494 2375 -412 -113 985 C +ATOM 86 O MET A 11 -3.679 0.437 32.714 1.00 16.53 O +ANISOU 86 O MET A 11 1611 2443 2225 -297 -5 947 O +ATOM 87 CB MET A 11 -5.696 -1.418 30.678 1.00 20.69 C +ANISOU 87 CB MET A 11 1911 2913 3036 -658 -389 1152 C +ATOM 88 CG MET A 11 -5.426 -0.323 29.710 1.00 20.59 C +ANISOU 88 CG MET A 11 1910 2955 2957 -617 -451 1093 C +ATOM 89 SD MET A 11 -6.191 -0.682 28.074 1.00 23.42 S +ANISOU 89 SD MET A 11 2203 3327 3368 -802 -732 1141 S +ATOM 90 CE MET A 11 -5.388 0.668 27.240 1.00 22.18 C +ANISOU 90 CE MET A 11 2134 3232 3062 -701 -733 1051 C +ATOM 91 N ARG A 12 -3.044 -1.683 32.274 1.00 16.32 N +ANISOU 91 N ARG A 12 1724 2304 2174 -451 -190 882 N +ATOM 92 CA ARG A 12 -1.604 -1.391 32.375 1.00 14.60 C +ANISOU 92 CA ARG A 12 1661 2082 1803 -362 -170 721 C +ATOM 93 C ARG A 12 -1.272 -0.418 31.245 1.00 13.69 C +ANISOU 93 C ARG A 12 1552 2005 1645 -353 -230 638 C +ATOM 94 O ARG A 12 -1.025 0.755 31.519 1.00 13.12 O +ANISOU 94 O ARG A 12 1469 1978 1535 -262 -142 616 O +ATOM 95 CB ARG A 12 -0.781 -2.678 32.342 1.00 14.47 C +ANISOU 95 CB ARG A 12 1770 1974 1751 -398 -243 647 C +ATOM 96 CG ARG A 12 -1.044 -3.625 33.520 1.00 15.33 C +ANISOU 96 CG ARG A 12 1884 2039 1901 -401 -181 755 C +ATOM 97 CD ARG A 12 -0.151 -4.866 33.476 1.00 15.44 C +ANISOU 97 CD ARG A 12 2025 1939 1902 -416 -253 690 C +ATOM 98 NE ARG A 12 -0.125 -5.481 32.148 1.00 15.74 N +ANISOU 98 NE ARG A 12 2106 1889 1984 -513 -391 599 N +ATOM 99 CZ ARG A 12 -1.025 -6.323 31.656 1.00 17.08 C +ANISOU 99 CZ ARG A 12 2243 1974 2272 -652 -484 656 C +ATOM 100 NH1 ARG A 12 -2.067 -6.731 32.383 1.00 18.26 N +ANISOU 100 NH1 ARG A 12 2286 2109 2541 -717 -448 832 N +ATOM 101 NH2 ARG A 12 -0.861 -6.795 30.423 1.00 17.53 N +ANISOU 101 NH2 ARG A 12 2381 1957 2323 -733 -614 534 N +ATOM 102 N GLY A 13 -1.345 -0.903 30.010 1.00 13.89 N +ANISOU 102 N GLY A 13 1600 2003 1672 -452 -376 603 N +ATOM 103 CA GLY A 13 -1.069 -0.163 28.779 1.00 13.49 C +ANISOU 103 CA GLY A 13 1573 1993 1557 -465 -449 544 C +ATOM 104 C GLY A 13 0.084 0.823 28.859 1.00 12.13 C +ANISOU 104 C GLY A 13 1468 1851 1287 -359 -363 446 C +ATOM 105 O GLY A 13 1.165 0.494 29.354 1.00 11.55 O +ANISOU 105 O GLY A 13 1487 1750 1150 -306 -317 348 O +ATOM 106 N ARG A 14 -0.135 2.044 28.377 1.00 11.91 N +ANISOU 106 N ARG A 14 1384 1874 1265 -330 -350 486 N +ATOM 107 CA ARG A 14 0.939 3.059 28.312 1.00 10.88 C +ANISOU 107 CA ARG A 14 1311 1758 1064 -253 -280 403 C +ATOM 108 C ARG A 14 1.157 3.778 29.628 1.00 10.18 C +ANISOU 108 C ARG A 14 1208 1660 1000 -155 -146 393 C +ATOM 109 O ARG A 14 2.119 4.533 29.751 1.00 9.60 O +ANISOU 109 O ARG A 14 1185 1582 881 -106 -99 313 O +ATOM 110 CB ARG A 14 0.622 4.086 27.235 1.00 11.45 C +ANISOU 110 CB ARG A 14 1341 1869 1140 -268 -323 465 C +ATOM 111 CG ARG A 14 0.648 3.484 25.852 1.00 12.26 C +ANISOU 111 CG ARG A 14 1505 1998 1154 -366 -459 445 C +ATOM 112 CD ARG A 14 0.594 4.577 24.829 1.00 12.92 C +ANISOU 112 CD ARG A 14 1573 2131 1204 -369 -490 512 C +ATOM 113 NE ARG A 14 0.643 4.010 23.486 1.00 14.00 N +ANISOU 113 NE ARG A 14 1799 2310 1209 -466 -619 485 N +ATOM 114 CZ ARG A 14 1.749 3.575 22.892 1.00 13.98 C +ANISOU 114 CZ ARG A 14 1938 2310 1062 -474 -599 351 C +ATOM 115 NH1 ARG A 14 1.674 3.051 21.673 1.00 15.32 N +ANISOU 115 NH1 ARG A 14 2210 2519 1090 -562 -709 318 N +ATOM 116 NH2 ARG A 14 2.926 3.646 23.505 1.00 12.98 N +ANISOU 116 NH2 ARG A 14 1850 2151 931 -396 -471 250 N +ATOM 117 N ALA A 15 0.278 3.592 30.597 1.00 10.44 N +ANISOU 117 N ALA A 15 1176 1689 1100 -131 -82 473 N +ATOM 118 CA ALA A 15 0.461 4.250 31.887 1.00 10.31 C +ANISOU 118 CA ALA A 15 1179 1667 1068 -37 53 446 C +ATOM 119 C ALA A 15 1.360 3.429 32.788 1.00 9.88 C +ANISOU 119 C ALA A 15 1228 1607 919 -24 60 367 C +ATOM 120 O ALA A 15 1.893 3.985 33.776 1.00 9.84 O +ANISOU 120 O ALA A 15 1283 1606 849 40 137 305 O +ATOM 121 CB ALA A 15 -0.867 4.516 32.551 1.00 11.38 C +ANISOU 121 CB ALA A 15 1205 1813 1304 1 156 572 C +ATOM 122 N GLU A 16 1.526 2.140 32.501 1.00 9.83 N +ANISOU 122 N GLU A 16 1248 1581 904 -85 -23 370 N +ATOM 123 CA GLU A 16 2.141 1.240 33.499 1.00 9.86 C +ANISOU 123 CA GLU A 16 1327 1570 848 -63 -12 347 C +ATOM 124 C GLU A 16 3.584 1.624 33.813 1.00 9.22 C +ANISOU 124 C GLU A 16 1327 1499 677 -10 -21 227 C +ATOM 125 O GLU A 16 4.027 1.448 34.979 1.00 9.51 O +ANISOU 125 O GLU A 16 1418 1550 643 33 6 219 O +ATOM 126 CB GLU A 16 2.043 -0.227 33.073 1.00 10.22 C +ANISOU 126 CB GLU A 16 1390 1560 933 -134 -100 375 C +ATOM 127 CG GLU A 16 2.273 -1.222 34.201 1.00 10.75 C +ANISOU 127 CG GLU A 16 1508 1598 977 -112 -80 420 C +ATOM 128 CD GLU A 16 1.206 -1.237 35.282 1.00 11.70 C +ANISOU 128 CD GLU A 16 1579 1749 1117 -104 22 555 C +ATOM 129 OE1 GLU A 16 0.207 -0.479 35.174 1.00 12.02 O +ANISOU 129 OE1 GLU A 16 1526 1828 1214 -107 88 616 O +ATOM 130 OE2 GLU A 16 1.372 -2.005 36.271 1.00 12.37 O +ANISOU 130 OE2 GLU A 16 1715 1822 1162 -86 48 616 O +ATOM 131 N ILE A 17 4.294 2.164 32.824 1.00 8.62 N +ANISOU 131 N ILE A 17 1253 1422 600 -20 -61 150 N +ATOM 132 CA ILE A 17 5.678 2.621 33.050 1.00 8.27 C +ANISOU 132 CA ILE A 17 1249 1389 503 15 -71 50 C +ATOM 133 C ILE A 17 5.694 3.717 34.125 1.00 8.53 C +ANISOU 133 C ILE A 17 1301 1442 495 57 -7 25 C +ATOM 134 O ILE A 17 6.557 3.682 34.999 1.00 8.76 O +ANISOU 134 O ILE A 17 1380 1487 459 82 -30 -26 O +ATOM 135 CB ILE A 17 6.383 3.037 31.740 1.00 7.88 C +ANISOU 135 CB ILE A 17 1185 1340 468 -8 -99 -7 C +ATOM 136 CG1 ILE A 17 7.859 3.304 31.979 1.00 7.81 C +ANISOU 136 CG1 ILE A 17 1185 1342 439 18 -111 -90 C +ATOM 137 CG2 ILE A 17 5.738 4.238 31.079 1.00 7.84 C +ANISOU 137 CG2 ILE A 17 1139 1343 497 -26 -66 26 C +ATOM 138 CD1 ILE A 17 8.629 2.119 32.541 1.00 8.09 C +ANISOU 138 CD1 ILE A 17 1242 1368 463 51 -156 -105 C +ATOM 139 N ILE A 18 4.715 4.627 34.088 1.00 8.76 N +ANISOU 139 N ILE A 18 1297 1464 564 68 65 64 N +ATOM 140 CA ILE A 18 4.650 5.720 35.071 1.00 9.34 C +ANISOU 140 CA ILE A 18 1414 1532 602 116 147 18 C +ATOM 141 C ILE A 18 4.337 5.141 36.459 1.00 10.12 C +ANISOU 141 C ILE A 18 1575 1664 606 152 196 41 C +ATOM 142 O ILE A 18 4.940 5.554 37.448 1.00 10.70 O +ANISOU 142 O ILE A 18 1738 1750 574 177 203 -38 O +ATOM 143 CB ILE A 18 3.610 6.782 34.670 1.00 9.72 C +ANISOU 143 CB ILE A 18 1403 1546 742 142 233 66 C +ATOM 144 CG1 ILE A 18 4.023 7.464 33.368 1.00 9.22 C +ANISOU 144 CG1 ILE A 18 1298 1455 749 106 182 58 C +ATOM 145 CG2 ILE A 18 3.431 7.810 35.787 1.00 10.71 C +ANISOU 145 CG2 ILE A 18 1596 1641 831 208 346 3 C +ATOM 146 CD1 ILE A 18 2.870 8.099 32.630 1.00 9.64 C +ANISOU 146 CD1 ILE A 18 1262 1486 913 120 221 166 C +ATOM 147 N ARG A 19 3.419 4.187 36.505 1.00 10.37 N +ANISOU 147 N ARG A 19 1562 1708 667 143 221 155 N +ATOM 148 CA ARG A 19 3.036 3.526 37.762 1.00 11.34 C +ANISOU 148 CA ARG A 19 1738 1866 703 171 284 216 C +ATOM 149 C ARG A 19 4.207 2.743 38.398 1.00 11.39 C +ANISOU 149 C ARG A 19 1833 1895 599 167 185 181 C +ATOM 150 O ARG A 19 4.344 2.779 39.627 1.00 12.39 O +ANISOU 150 O ARG A 19 2053 2067 587 203 223 176 O +ATOM 151 CB ARG A 19 1.812 2.628 37.538 1.00 11.75 C +ANISOU 151 CB ARG A 19 1697 1915 852 140 322 369 C +ATOM 152 CG ARG A 19 0.573 3.335 37.037 1.00 12.14 C +ANISOU 152 CG ARG A 19 1628 1956 1027 150 411 440 C +ATOM 153 CD ARG A 19 -0.616 2.391 37.067 1.00 13.01 C +ANISOU 153 CD ARG A 19 1633 2073 1236 107 445 606 C +ATOM 154 NE ARG A 19 -1.829 2.918 36.437 1.00 13.58 N +ANISOU 154 NE ARG A 19 1547 2144 1467 103 493 705 N +ATOM 155 CZ ARG A 19 -2.398 2.502 35.309 1.00 13.52 C +ANISOU 155 CZ ARG A 19 1424 2119 1591 16 379 781 C +ATOM 156 NH1 ARG A 19 -1.879 1.539 34.563 1.00 12.86 N +ANISOU 156 NH1 ARG A 19 1382 2004 1499 -76 220 749 N +ATOM 157 NH2 ARG A 19 -3.523 3.080 34.920 1.00 14.42 N +ANISOU 157 NH2 ARG A 19 1381 2246 1850 27 425 892 N +ATOM 158 N TYR A 20 5.059 2.088 37.592 1.00 10.61 N +ANISOU 158 N TYR A 20 1709 1769 552 134 65 157 N +ATOM 159 CA TYR A 20 6.280 1.419 38.103 1.00 10.85 C +ANISOU 159 CA TYR A 20 1793 1813 516 147 -35 132 C +ATOM 160 C TYR A 20 7.258 2.408 38.711 1.00 11.20 C +ANISOU 160 C TYR A 20 1891 1897 467 163 -75 22 C +ATOM 161 O TYR A 20 7.898 2.092 39.727 1.00 12.09 O +ANISOU 161 O TYR A 20 2071 2054 468 181 -138 27 O +ATOM 162 CB TYR A 20 7.033 0.659 37.011 1.00 10.17 C +ANISOU 162 CB TYR A 20 1657 1678 528 128 -126 112 C +ATOM 163 CG TYR A 20 6.538 -0.734 36.731 1.00 10.42 C +ANISOU 163 CG TYR A 20 1680 1649 628 110 -142 205 C +ATOM 164 CD1 TYR A 20 5.192 -1.064 36.854 1.00 10.81 C +ANISOU 164 CD1 TYR A 20 1711 1683 710 75 -76 307 C +ATOM 165 CD2 TYR A 20 7.413 -1.718 36.284 1.00 10.51 C +ANISOU 165 CD2 TYR A 20 1692 1603 695 124 -217 190 C +ATOM 166 CE1 TYR A 20 4.737 -2.344 36.575 1.00 11.28 C +ANISOU 166 CE1 TYR A 20 1764 1667 854 35 -105 390 C +ATOM 167 CE2 TYR A 20 6.973 -2.993 36.002 1.00 11.00 C +ANISOU 167 CE2 TYR A 20 1765 1576 835 102 -234 259 C +ATOM 168 CZ TYR A 20 5.621 -3.301 36.138 1.00 11.37 C +ANISOU 168 CZ TYR A 20 1803 1603 913 45 -187 356 C +ATOM 169 OH TYR A 20 5.147 -4.542 35.825 1.00 12.07 O +ANISOU 169 OH TYR A 20 1902 1585 1098 0 -216 422 O +ATOM 170 N ILE A 21 7.418 3.561 38.057 1.00 10.72 N +ANISOU 170 N ILE A 21 1800 1816 457 146 -57 -67 N +ATOM 171 CA ILE A 21 8.364 4.595 38.518 1.00 11.29 C +ANISOU 171 CA ILE A 21 1915 1900 472 136 -107 -182 C +ATOM 172 C ILE A 21 7.883 5.191 39.843 1.00 12.89 C +ANISOU 172 C ILE A 21 2240 2130 525 161 -42 -219 C +ATOM 173 O ILE A 21 8.711 5.381 40.754 1.00 13.96 O +ANISOU 173 O ILE A 21 2458 2306 540 150 -130 -285 O +ATOM 174 CB ILE A 21 8.573 5.673 37.438 1.00 10.54 C +ANISOU 174 CB ILE A 21 1757 1755 491 104 -89 -247 C +ATOM 175 CG1 ILE A 21 9.305 5.054 36.242 1.00 9.69 C +ANISOU 175 CG1 ILE A 21 1555 1641 483 82 -150 -227 C +ATOM 176 CG2 ILE A 21 9.337 6.856 38.013 1.00 11.37 C +ANISOU 176 CG2 ILE A 21 1916 1846 556 77 -128 -365 C +ATOM 177 CD1 ILE A 21 9.231 5.843 34.948 1.00 9.07 C +ANISOU 177 CD1 ILE A 21 1415 1525 504 52 -110 -238 C +ATOM 178 N PHE A 22 6.591 5.483 39.960 1.00 13.55 N +ANISOU 178 N PHE A 22 2336 2198 613 196 106 -178 N +ATOM 179 CA PHE A 22 6.053 6.034 41.223 1.00 15.53 C +ANISOU 179 CA PHE A 22 2717 2474 710 240 213 -219 C +ATOM 180 C PHE A 22 6.259 5.028 42.376 1.00 17.13 C +ANISOU 180 C PHE A 22 3011 2762 733 251 172 -154 C +ATOM 181 O PHE A 22 6.691 5.424 43.453 1.00 18.62 O +ANISOU 181 O PHE A 22 3343 2996 735 255 145 -235 O +ATOM 182 CB PHE A 22 4.574 6.416 41.103 1.00 15.78 C +ANISOU 182 CB PHE A 22 2709 2475 811 294 407 -158 C +ATOM 183 CG PHE A 22 4.289 7.721 40.402 1.00 15.56 C +ANISOU 183 CG PHE A 22 2640 2358 912 308 472 -229 C +ATOM 184 CD1 PHE A 22 3.186 7.825 39.562 1.00 15.12 C +ANISOU 184 CD1 PHE A 22 2453 2269 1022 334 565 -124 C +ATOM 185 CD2 PHE A 22 5.056 8.864 40.623 1.00 16.14 C +ANISOU 185 CD2 PHE A 22 2804 2375 951 293 437 -388 C +ATOM 186 CE1 PHE A 22 2.876 9.018 38.939 1.00 15.18 C +ANISOU 186 CE1 PHE A 22 2419 2190 1158 360 623 -159 C +ATOM 187 CE2 PHE A 22 4.730 10.065 40.000 1.00 16.20 C +ANISOU 187 CE2 PHE A 22 2780 2278 1098 312 508 -434 C +ATOM 188 CZ PHE A 22 3.642 10.131 39.157 1.00 15.71 C +ANISOU 188 CZ PHE A 22 2584 2185 1198 354 604 -311 C +ATOM 189 N ALA A 23 5.974 3.752 42.133 1.00 17.34 N +ANISOU 189 N ALA A 23 2968 2804 815 249 156 -7 N +ATOM 190 CA ALA A 23 6.142 2.673 43.131 1.00 19.08 C +ANISOU 190 CA ALA A 23 3263 3091 895 261 115 98 C +ATOM 191 C ALA A 23 7.579 2.610 43.608 1.00 20.32 C +ANISOU 191 C ALA A 23 3479 3291 951 242 -75 35 C +ATOM 192 O ALA A 23 7.842 2.646 44.828 1.00 22.22 O +ANISOU 192 O ALA A 23 3858 3610 975 252 -108 30 O +ATOM 193 CB ALA A 23 5.739 1.338 42.553 1.00 18.46 C +ANISOU 193 CB ALA A 23 3084 2976 951 248 105 254 C +ATOM 194 N TYR A 24 8.488 2.551 42.649 1.00 20.00 N +ANISOU 194 N TYR A 24 3331 3206 1061 214 -197 -6 N +ATOM 195 CA TYR A 24 9.919 2.415 42.911 1.00 21.29 C +ANISOU 195 CA TYR A 24 3488 3405 1195 196 -388 -41 C +ATOM 196 C TYR A 24 10.447 3.584 43.750 1.00 23.25 C +ANISOU 196 C TYR A 24 3847 3700 1285 162 -451 -182 C +ATOM 197 O TYR A 24 11.159 3.352 44.743 1.00 24.93 O +ANISOU 197 O TYR A 24 4140 3991 1341 153 -590 -170 O +ATOM 198 CB TYR A 24 10.695 2.314 41.598 1.00 20.08 C +ANISOU 198 CB TYR A 24 3181 3192 1254 179 -453 -70 C +ATOM 199 CG TYR A 24 12.167 2.087 41.826 1.00 21.05 C +ANISOU 199 CG TYR A 24 3253 3353 1391 172 -637 -78 C +ATOM 200 CD1 TYR A 24 12.653 0.821 42.099 1.00 21.77 C +ANISOU 200 CD1 TYR A 24 3311 3456 1502 217 -726 46 C +ATOM 201 CD2 TYR A 24 13.073 3.143 41.805 1.00 21.60 C +ANISOU 201 CD2 TYR A 24 3294 3438 1474 117 -727 -197 C +ATOM 202 CE1 TYR A 24 14.006 0.599 42.322 1.00 22.94 C +ANISOU 202 CE1 TYR A 24 3383 3643 1690 224 -899 62 C +ATOM 203 CE2 TYR A 24 14.428 2.942 42.023 1.00 22.70 C +ANISOU 203 CE2 TYR A 24 3351 3621 1652 103 -907 -186 C +ATOM 204 CZ TYR A 24 14.896 1.666 42.291 1.00 23.37 C +ANISOU 204 CZ TYR A 24 3387 3730 1759 164 -994 -52 C +ATOM 205 OH TYR A 24 16.233 1.442 42.494 1.00 24.74 O +ANISOU 205 OH TYR A 24 3449 3949 2001 164 -1174 -18 O +ATOM 206 N LEU A 25 10.091 4.807 43.358 1.00 23.57 N +ANISOU 206 N LEU A 25 3900 3684 1369 141 -361 -309 N +ATOM 207 CA LEU A 25 10.561 6.041 44.021 1.00 25.39 C +ANISOU 207 CA LEU A 25 4246 3915 1483 95 -414 -475 C +ATOM 208 C LEU A 25 9.769 6.361 45.298 1.00 27.73 C +ANISOU 208 C LEU A 25 4750 4257 1527 129 -306 -517 C +ATOM 209 O LEU A 25 10.129 7.328 45.995 1.00 29.09 O +ANISOU 209 O LEU A 25 5064 4426 1562 89 -353 -675 O +ATOM 210 CB LEU A 25 10.474 7.215 43.036 1.00 24.50 C +ANISOU 210 CB LEU A 25 4068 3695 1545 65 -346 -581 C +ATOM 211 CG LEU A 25 11.310 7.086 41.763 1.00 23.19 C +ANISOU 211 CG LEU A 25 3717 3493 1601 26 -429 -553 C +ATOM 212 CD1 LEU A 25 10.987 8.183 40.768 1.00 22.39 C +ANISOU 212 CD1 LEU A 25 3561 3288 1655 5 -330 -615 C +ATOM 213 CD2 LEU A 25 12.793 7.091 42.075 1.00 24.28 C +ANISOU 213 CD2 LEU A 25 3814 3676 1736 -39 -640 -593 C +ATOM 214 N ASP A 26 8.717 5.588 45.586 1.00 28.33 N +ANISOU 214 N ASP A 26 4848 4368 1547 195 -156 -384 N +ATOM 215 CA ASP A 26 7.923 5.690 46.827 1.00 30.95 C +ANISOU 215 CA ASP A 26 5368 4764 1624 242 -16 -386 C +ATOM 216 C ASP A 26 7.142 6.997 46.809 1.00 31.98 C +ANISOU 216 C ASP A 26 5571 4814 1763 275 174 -534 C +ATOM 217 O ASP A 26 7.092 7.715 47.822 1.00 34.26 O +ANISOU 217 O ASP A 26 6066 5124 1827 286 223 -669 O +ATOM 218 CB ASP A 26 8.806 5.580 48.082 1.00 33.28 C +ANISOU 218 CB ASP A 26 5839 5168 1635 207 -189 -428 C +ATOM 219 N ILE A 27 6.545 7.286 45.662 1.00 30.72 N +ANISOU 219 N ILE A 27 5252 4559 1858 295 276 -507 N +ATOM 220 CA ILE A 27 5.830 8.545 45.435 1.00 31.52 C +ANISOU 220 CA ILE A 27 5381 4557 2038 338 449 -621 C +ATOM 221 C ILE A 27 4.351 8.225 45.473 1.00 31.76 C +ANISOU 221 C ILE A 27 5356 4598 2112 431 695 -487 C +ATOM 222 O ILE A 27 3.901 7.347 44.717 1.00 30.30 O +ANISOU 222 O ILE A 27 4998 4426 2086 426 697 -318 O +ATOM 223 CB ILE A 27 6.250 9.189 44.102 1.00 30.13 C +ANISOU 223 CB ILE A 27 5055 4270 2121 292 373 -663 C +ATOM 224 CG1 ILE A 27 7.691 9.692 44.204 1.00 30.65 C +ANISOU 224 CG1 ILE A 27 5173 4319 2151 195 157 -803 C +ATOM 225 CG2 ILE A 27 5.316 10.334 43.717 1.00 30.68 C +ANISOU 225 CG2 ILE A 27 5113 4219 2323 356 566 -717 C +ATOM 226 CD1 ILE A 27 8.354 9.960 42.876 1.00 29.15 C +ANISOU 226 CD1 ILE A 27 4812 4058 2203 134 57 -792 C +ATOM 227 N GLN A 28 3.633 8.905 46.363 1.00 33.70 N +ANISOU 227 N GLN A 28 5749 4838 2217 509 898 -567 N +ATOM 228 CA GLN A 28 2.172 8.785 46.459 1.00 34.30 C +ANISOU 228 CA GLN A 28 5753 4920 2357 611 1171 -442 C +ATOM 229 C GLN A 28 1.565 9.569 45.306 1.00 32.76 C +ANISOU 229 C GLN A 28 5386 4598 2462 646 1248 -435 C +ATOM 230 O GLN A 28 2.078 10.638 44.957 1.00 32.92 O +ANISOU 230 O GLN A 28 5451 4508 2548 632 1193 -591 O +ATOM 231 CB GLN A 28 1.645 9.315 47.794 1.00 37.38 C +ANISOU 231 CB GLN A 28 6365 5343 2492 702 1393 -540 C +ATOM 232 CG GLN A 28 2.077 8.479 48.988 1.00 38.98 C +ANISOU 232 CG GLN A 28 6748 5696 2366 674 1336 -506 C +ATOM 233 N TYR A 29 0.505 9.030 44.724 1.00 31.45 N +ANISOU 233 N TYR A 29 5022 4446 2480 681 1356 -242 N +ATOM 234 CA TYR A 29 -0.161 9.651 43.574 1.00 30.13 C +ANISOU 234 CA TYR A 29 4666 4179 2600 712 1405 -189 C +ATOM 235 C TYR A 29 -1.576 9.110 43.469 1.00 30.63 C +ANISOU 235 C TYR A 29 4549 4286 2802 772 1584 20 C +ATOM 236 O TYR A 29 -1.838 8.002 43.927 1.00 30.60 O +ANISOU 236 O TYR A 29 4526 4381 2716 745 1600 149 O +ATOM 237 CB TYR A 29 0.639 9.384 42.292 1.00 27.48 C +ANISOU 237 CB TYR A 29 4215 3816 2409 604 1158 -167 C +ATOM 238 CG TYR A 29 0.541 7.972 41.752 1.00 25.84 C +ANISOU 238 CG TYR A 29 3874 3686 2257 532 1045 3 C +ATOM 239 CD1 TYR A 29 -0.309 7.669 40.693 1.00 24.87 C +ANISOU 239 CD1 TYR A 29 3548 3547 2353 518 1047 155 C +ATOM 240 CD2 TYR A 29 1.290 6.937 42.306 1.00 25.39 C +ANISOU 240 CD2 TYR A 29 3900 3706 2038 476 928 15 C +ATOM 241 CE1 TYR A 29 -0.407 6.377 40.194 1.00 23.87 C +ANISOU 241 CE1 TYR A 29 3323 3468 2279 439 937 288 C +ATOM 242 CE2 TYR A 29 1.200 5.647 41.820 1.00 24.35 C +ANISOU 242 CE2 TYR A 29 3662 3611 1977 415 834 161 C +ATOM 243 CZ TYR A 29 0.353 5.367 40.755 1.00 23.50 C +ANISOU 243 CZ TYR A 29 3370 3473 2083 391 840 285 C +ATOM 244 OH TYR A 29 0.258 4.094 40.263 1.00 22.51 O +ANISOU 244 OH TYR A 29 3162 3362 2028 318 739 406 O +ATOM 245 N GLU A 30 -2.484 9.900 42.895 1.00 31.25 N +ANISOU 245 N GLU A 30 4487 4284 3101 853 1715 69 N +ATOM 246 CA GLU A 30 -3.833 9.397 42.584 1.00 31.72 C +ANISOU 246 CA GLU A 30 4312 4383 3354 891 1846 296 C +ATOM 247 C GLU A 30 -3.757 8.664 41.250 1.00 29.18 C +ANISOU 247 C GLU A 30 3805 4072 3208 769 1612 426 C +ATOM 248 O GLU A 30 -3.413 9.278 40.225 1.00 27.77 O +ANISOU 248 O GLU A 30 3576 3819 3153 742 1483 386 O +ATOM 249 CB GLU A 30 -4.883 10.505 42.519 1.00 33.80 C +ANISOU 249 CB GLU A 30 4473 4562 3805 1039 2077 322 C +ATOM 250 CG GLU A 30 -6.301 9.944 42.564 1.00 35.52 C +ANISOU 250 CG GLU A 30 4453 4848 4192 1090 2253 563 C +ATOM 251 CD GLU A 30 -7.388 10.842 41.979 1.00 37.25 C +ANISOU 251 CD GLU A 30 4454 4987 4712 1212 2395 669 C +ATOM 252 OE1 GLU A 30 -7.242 12.093 41.992 1.00 37.92 O +ANISOU 252 OE1 GLU A 30 4626 4945 4835 1320 2482 530 O +ATOM 253 OE2 GLU A 30 -8.424 10.275 41.522 1.00 38.36 O +ANISOU 253 OE2 GLU A 30 4323 5184 5067 1197 2416 905 O +ATOM 254 N ASP A 31 -4.061 7.373 41.290 1.00 28.65 N +ANISOU 254 N ASP A 31 3657 4089 3140 693 1564 575 N +ATOM 255 CA ASP A 31 -4.106 6.503 40.115 1.00 26.87 C +ANISOU 255 CA ASP A 31 3275 3870 3062 570 1355 694 C +ATOM 256 C ASP A 31 -5.520 6.533 39.550 1.00 28.10 C +ANISOU 256 C ASP A 31 3173 4027 3473 588 1436 890 C +ATOM 257 O ASP A 31 -6.294 5.621 39.784 1.00 29.07 O +ANISOU 257 O ASP A 31 3177 4204 3661 547 1484 1055 O +ATOM 258 CB ASP A 31 -3.675 5.084 40.482 1.00 26.14 C +ANISOU 258 CB ASP A 31 3241 3835 2853 473 1255 746 C +ATOM 259 CG ASP A 31 -3.495 4.180 39.265 1.00 24.46 C +ANISOU 259 CG ASP A 31 2927 3603 2763 343 1025 810 C +ATOM 260 OD1 ASP A 31 -3.582 2.966 39.457 1.00 24.56 O +ANISOU 260 OD1 ASP A 31 2927 3635 2766 269 976 907 O +ATOM 261 OD2 ASP A 31 -3.264 4.682 38.126 1.00 23.22 O +ANISOU 261 OD2 ASP A 31 2716 3402 2701 314 899 763 O +ATOM 262 N HIS A 32 -5.837 7.578 38.803 1.00 28.43 N +ANISOU 262 N HIS A 32 3122 4008 3672 644 1438 887 N +ATOM 263 CA HIS A 32 -7.200 7.803 38.302 1.00 30.14 C +ANISOU 263 CA HIS A 32 3073 4226 4150 685 1515 1084 C +ATOM 264 C HIS A 32 -7.435 7.012 37.011 1.00 29.16 C +ANISOU 264 C HIS A 32 2788 4127 4164 532 1260 1214 C +ATOM 265 O HIS A 32 -6.789 7.270 35.987 1.00 27.51 O +ANISOU 265 O HIS A 32 2619 3885 3948 472 1066 1147 O +ATOM 266 CB HIS A 32 -7.450 9.296 38.125 1.00 31.24 C +ANISOU 266 CB HIS A 32 3187 4277 4405 827 1632 1040 C +ATOM 267 CG HIS A 32 -8.826 9.612 37.653 1.00 33.35 C +ANISOU 267 CG HIS A 32 3165 4544 4960 893 1713 1257 C +ATOM 268 ND1 HIS A 32 -9.954 9.187 38.323 1.00 35.59 N +ANISOU 268 ND1 HIS A 32 3280 4890 5353 947 1913 1422 N +ATOM 269 CD2 HIS A 32 -9.259 10.328 36.590 1.00 33.86 C +ANISOU 269 CD2 HIS A 32 3066 4559 5238 917 1621 1356 C +ATOM 270 CE1 HIS A 32 -11.027 9.624 37.688 1.00 37.22 C +ANISOU 270 CE1 HIS A 32 3209 5085 5846 1002 1934 1612 C +ATOM 271 NE2 HIS A 32 -10.628 10.330 36.631 1.00 36.17 N +ANISOU 271 NE2 HIS A 32 3082 4883 5775 988 1749 1577 N +ATOM 272 N ARG A 33 -8.358 6.062 37.085 1.00 30.37 N +ANISOU 272 N ARG A 33 2769 4336 4432 465 1270 1396 N +ATOM 273 CA ARG A 33 -8.671 5.135 35.988 1.00 30.17 C +ANISOU 273 CA ARG A 33 2606 4330 4524 296 1024 1513 C +ATOM 274 C ARG A 33 -10.077 5.397 35.475 1.00 32.78 C +ANISOU 274 C ARG A 33 2630 4685 5138 304 1039 1737 C +ATOM 275 O ARG A 33 -11.014 5.444 36.285 1.00 34.74 O +ANISOU 275 O ARG A 33 2730 4964 5503 386 1264 1872 O +ATOM 276 CB ARG A 33 -8.571 3.697 36.497 1.00 29.86 C +ANISOU 276 CB ARG A 33 2614 4318 4414 180 990 1552 C +ATOM 277 CG ARG A 33 -7.148 3.245 36.751 1.00 27.75 C +ANISOU 277 CG ARG A 33 2616 4026 3901 148 902 1361 C +ATOM 278 CD ARG A 33 -7.067 1.954 37.545 1.00 28.00 C +ANISOU 278 CD ARG A 33 2708 4070 3860 78 925 1418 C +ATOM 279 NE ARG A 33 -5.671 1.631 37.804 1.00 26.19 N +ANISOU 279 NE ARG A 33 2718 3818 3413 73 840 1247 N +ATOM 280 CZ ARG A 33 -4.926 0.736 37.145 1.00 24.97 C +ANISOU 280 CZ ARG A 33 2640 3618 3227 -33 635 1188 C +ATOM 281 NH1 ARG A 33 -5.420 -0.016 36.158 1.00 25.16 N +ANISOU 281 NH1 ARG A 33 2555 3606 3399 -165 475 1265 N +ATOM 282 NH2 ARG A 33 -3.655 0.591 37.491 1.00 23.57 N +ANISOU 282 NH2 ARG A 33 2655 3427 2871 -7 587 1046 N +ATOM 283 N ILE A 34 -10.222 5.527 34.158 1.00 33.22 N +ANISOU 283 N ILE A 34 2588 4738 5296 219 804 1789 N +ATOM 284 CA ILE A 34 -11.524 5.812 33.525 1.00 35.90 C +ANISOU 284 CA ILE A 34 2618 5108 5914 215 759 2019 C +ATOM 285 C ILE A 34 -11.990 4.642 32.667 1.00 37.00 C +ANISOU 285 C ILE A 34 2632 5286 6139 -4 489 2136 C +ATOM 286 O ILE A 34 -11.160 3.893 32.152 1.00 35.57 O +ANISOU 286 O ILE A 34 2634 5087 5793 -138 295 2006 O +ATOM 287 CB ILE A 34 -11.492 7.117 32.695 1.00 35.95 C +ANISOU 287 CB ILE A 34 2587 5079 5990 311 704 2023 C +ATOM 288 CG1 ILE A 34 -10.590 7.003 31.457 1.00 33.99 C +ANISOU 288 CG1 ILE A 34 2492 4825 5597 184 416 1916 C +ATOM 289 CG2 ILE A 34 -11.087 8.287 33.580 1.00 36.02 C +ANISOU 289 CG2 ILE A 34 2725 5018 5941 520 976 1897 C +ATOM 290 CD1 ILE A 34 -10.825 8.071 30.427 1.00 34.50 C +ANISOU 290 CD1 ILE A 34 2464 4877 5766 232 308 2005 C +ATOM 291 N GLU A 35 -13.311 4.511 32.529 1.00 40.12 N +ANISOU 291 N GLU A 35 2713 5726 6803 -37 483 2378 N +ATOM 292 CA GLU A 35 -13.942 3.570 31.587 1.00 41.75 C +ANISOU 292 CA GLU A 35 2759 5965 7137 -260 190 2512 C +ATOM 293 C GLU A 35 -14.043 4.263 30.237 1.00 42.63 C +ANISOU 293 C GLU A 35 2809 6098 7288 -288 -57 2552 C +ATOM 294 O GLU A 35 -14.045 5.500 30.191 1.00 42.37 O +ANISOU 294 O GLU A 35 2746 6056 7296 -114 51 2568 O +ATOM 295 CB GLU A 35 -15.339 3.171 32.080 1.00 44.74 C +ANISOU 295 CB GLU A 35 2796 6391 7811 -290 291 2778 C +ATOM 296 N GLN A 36 -14.140 3.480 29.168 1.00 44.08 N +ANISOU 296 N GLN A 36 2988 6304 7457 -504 -383 2570 N +ATOM 297 CA GLN A 36 -14.436 4.001 27.817 1.00 46.02 C +ANISOU 297 CA GLN A 36 3149 6597 7740 -564 -657 2655 C +ATOM 298 C GLN A 36 -15.586 5.020 27.846 1.00 48.75 C +ANISOU 298 C GLN A 36 3154 6986 8380 -428 -577 2916 C +ATOM 299 O GLN A 36 -15.473 6.053 27.196 1.00 48.99 O +ANISOU 299 O GLN A 36 3184 7024 8405 -331 -633 2948 O +ATOM 300 CB GLN A 36 -14.831 2.870 26.870 1.00 48.32 C +ANISOU 300 CB GLN A 36 3400 6916 8041 -838 -1005 2697 C +ATOM 301 CG GLN A 36 -13.696 1.966 26.426 1.00 47.13 C +ANISOU 301 CG GLN A 36 3594 6713 7600 -974 -1146 2439 C +ATOM 302 CD GLN A 36 -14.161 0.879 25.470 1.00 49.76 C +ANISOU 302 CD GLN A 36 3903 7053 7947 -1247 -1492 2465 C +ATOM 303 OE1 GLN A 36 -15.359 0.688 25.224 1.00 52.72 O +ANISOU 303 OE1 GLN A 36 3989 7478 8564 -1362 -1642 2685 O +ATOM 304 NE2 GLN A 36 -13.200 0.146 24.923 1.00 49.31 N +ANISOU 304 NE2 GLN A 36 4154 6942 7638 -1355 -1621 2232 N +ATOM 305 N ALA A 37 -16.667 4.733 28.579 1.00 50.92 N +ANISOU 305 N ALA A 37 3137 7287 8923 -414 -438 3112 N +ATOM 306 CA ALA A 37 -17.840 5.628 28.675 1.00 53.94 C +ANISOU 306 CA ALA A 37 3151 7709 9632 -267 -332 3383 C +ATOM 307 C ALA A 37 -17.470 7.057 29.113 1.00 53.26 C +ANISOU 307 C ALA A 37 3140 7562 9531 21 -55 3324 C +ATOM 308 O ALA A 37 -18.119 8.013 28.642 1.00 55.49 O +ANISOU 308 O ALA A 37 3203 7856 10024 137 -81 3510 O +ATOM 309 CB ALA A 37 -18.880 5.037 29.607 1.00 56.17 C +ANISOU 309 CB ALA A 37 3143 8022 10177 -278 -143 3571 C +ATOM 310 N ASP A 38 -16.476 7.195 29.998 1.00 50.53 N +ANISOU 310 N ASP A 38 3092 7146 8958 129 191 3081 N +ATOM 311 CA ASP A 38 -15.975 8.507 30.467 1.00 49.73 C +ANISOU 311 CA ASP A 38 3123 6962 8810 379 445 2973 C +ATOM 312 C ASP A 38 -15.170 9.241 29.380 1.00 47.89 C +ANISOU 312 C ASP A 38 3068 6692 8434 372 237 2883 C +ATOM 313 O ASP A 38 -14.984 10.452 29.518 1.00 47.68 O +ANISOU 313 O ASP A 38 3080 6583 8451 564 394 2860 O +ATOM 314 CB ASP A 38 -15.046 8.382 31.691 1.00 48.24 C +ANISOU 314 CB ASP A 38 3229 6716 8384 460 717 2722 C +ATOM 315 CG ASP A 38 -15.674 7.738 32.924 1.00 50.13 C +ANISOU 315 CG ASP A 38 3357 6987 8700 492 980 2790 C +ATOM 316 OD1 ASP A 38 -16.861 8.007 33.230 1.00 53.40 O +ANISOU 316 OD1 ASP A 38 3455 7431 9401 589 1139 3014 O +ATOM 317 OD2 ASP A 38 -14.958 6.974 33.604 1.00 48.75 O +ANISOU 317 OD2 ASP A 38 3410 6812 8301 426 1039 2629 O +ATOM 318 N TRP A 39 -14.687 8.540 28.345 1.00 46.34 N +ANISOU 318 N TRP A 39 2992 6545 8067 159 -88 2828 N +ATOM 319 CA TRP A 39 -13.560 9.020 27.507 1.00 44.39 C +ANISOU 319 CA TRP A 39 3015 6268 7583 137 -229 2672 C +ATOM 320 C TRP A 39 -13.918 10.262 26.678 1.00 45.86 C +ANISOU 320 C TRP A 39 3077 6438 7906 243 -306 2841 C +ATOM 321 O TRP A 39 -13.206 11.253 26.785 1.00 44.34 O +ANISOU 321 O TRP A 39 3044 6155 7648 379 -174 2739 O +ATOM 322 CB TRP A 39 -12.953 7.881 26.658 1.00 42.98 C +ANISOU 322 CB TRP A 39 3013 6146 7171 -104 -519 2556 C +ATOM 323 CG TRP A 39 -11.921 8.281 25.628 1.00 41.46 C +ANISOU 323 CG TRP A 39 3060 5950 6743 -145 -677 2435 C +ATOM 324 CD1 TRP A 39 -11.894 7.905 24.311 1.00 42.00 C +ANISOU 324 CD1 TRP A 39 3171 6091 6694 -314 -990 2472 C +ATOM 325 CD2 TRP A 39 -10.768 9.120 25.824 1.00 39.05 C +ANISOU 325 CD2 TRP A 39 2985 5566 6285 -25 -525 2264 C +ATOM 326 NE1 TRP A 39 -10.804 8.451 23.680 1.00 40.34 N +ANISOU 326 NE1 TRP A 39 3200 5863 6263 -294 -1016 2345 N +ATOM 327 CE2 TRP A 39 -10.099 9.201 24.584 1.00 38.76 C +ANISOU 327 CE2 TRP A 39 3103 5566 6057 -124 -739 2224 C +ATOM 328 CE3 TRP A 39 -10.240 9.816 26.921 1.00 37.97 C +ANISOU 328 CE3 TRP A 39 2942 5332 6151 146 -234 2139 C +ATOM 329 CZ2 TRP A 39 -8.927 9.943 24.415 1.00 37.07 C +ANISOU 329 CZ2 TRP A 39 3106 5295 5684 -59 -659 2084 C +ATOM 330 CZ3 TRP A 39 -9.073 10.556 26.751 1.00 36.58 C +ANISOU 330 CZ3 TRP A 39 2988 5090 5818 198 -185 1986 C +ATOM 331 CH2 TRP A 39 -8.432 10.614 25.509 1.00 36.00 C +ANISOU 331 CH2 TRP A 39 3037 5055 5587 95 -391 1971 C +ATOM 332 N PRO A 40 -15.010 10.249 25.868 1.00 48.65 N +ANISOU 332 N PRO A 40 3146 6874 8465 180 -526 3110 N +ATOM 333 CA PRO A 40 -15.368 11.433 25.071 1.00 50.76 C +ANISOU 333 CA PRO A 40 3287 7125 8872 289 -613 3305 C +ATOM 334 C PRO A 40 -15.527 12.721 25.883 1.00 51.99 C +ANISOU 334 C PRO A 40 3374 7147 9230 574 -278 3339 C +ATOM 335 O PRO A 40 -15.076 13.754 25.431 1.00 51.56 O +ANISOU 335 O PRO A 40 3420 7014 9156 674 -275 3344 O +ATOM 336 CB PRO A 40 -16.693 11.041 24.420 1.00 53.42 C +ANISOU 336 CB PRO A 40 3269 7580 9447 183 -868 3607 C +ATOM 337 CG PRO A 40 -16.618 9.556 24.313 1.00 52.67 C +ANISOU 337 CG PRO A 40 3246 7566 9199 -72 -1051 3503 C +ATOM 338 CD PRO A 40 -15.885 9.104 25.552 1.00 50.26 C +ANISOU 338 CD PRO A 40 3146 7184 8765 -20 -748 3248 C +ATOM 339 N GLU A 41 -16.150 12.624 27.059 1.00 54.09 N +ANISOU 339 N GLU A 41 3488 7384 9680 697 5 3358 N +ATOM 340 CA GLU A 41 -16.269 13.748 28.019 1.00 55.78 C +ANISOU 340 CA GLU A 41 3681 7454 10056 978 377 3333 C +ATOM 341 C GLU A 41 -14.888 14.336 28.299 1.00 53.01 C +ANISOU 341 C GLU A 41 3715 6980 9445 1031 497 3040 C +ATOM 342 O GLU A 41 -14.723 15.549 28.213 1.00 54.14 O +ANISOU 342 O GLU A 41 3897 6989 9682 1196 602 3052 O +ATOM 343 CB GLU A 41 -16.878 13.299 29.359 1.00 57.71 C +ANISOU 343 CB GLU A 41 3805 7706 10416 1067 691 3318 C +ATOM 344 CG GLU A 41 -18.397 13.238 29.429 1.00 62.25 C +ANISOU 344 CG GLU A 41 3932 8346 11373 1134 736 3640 C +ATOM 345 CD GLU A 41 -18.912 12.671 30.752 1.00 64.16 C +ANISOU 345 CD GLU A 41 4078 8612 11687 1197 1062 3622 C +ATOM 346 OE1 GLU A 41 -18.080 12.184 31.559 1.00 63.58 O +ANISOU 346 OE1 GLU A 41 4300 8521 11335 1159 1204 3364 O +ATOM 347 OE2 GLU A 41 -20.140 12.687 30.984 1.00 68.37 O +ANISOU 347 OE2 GLU A 41 4232 9190 12552 1283 1176 3881 O +ATOM 348 N ILE A 42 -13.918 13.479 28.620 1.00 49.72 N +ANISOU 348 N ILE A 42 3565 6598 8727 888 473 2793 N +ATOM 349 CA ILE A 42 -12.578 13.930 29.054 1.00 47.00 C +ANISOU 349 CA ILE A 42 3565 6147 8143 927 596 2508 C +ATOM 350 C ILE A 42 -11.699 14.323 27.869 1.00 45.06 C +ANISOU 350 C ILE A 42 3481 5889 7749 834 363 2478 C +ATOM 351 O ILE A 42 -10.918 15.265 27.996 1.00 44.24 O +ANISOU 351 O ILE A 42 3555 5656 7596 923 470 2355 O +ATOM 352 CB ILE A 42 -11.888 12.875 29.944 1.00 44.88 C +ANISOU 352 CB ILE A 42 3496 5923 7633 830 673 2280 C +ATOM 353 CG1 ILE A 42 -12.744 12.619 31.192 1.00 46.34 C +ANISOU 353 CG1 ILE A 42 3539 6116 7950 942 949 2323 C +ATOM 354 CG2 ILE A 42 -10.475 13.325 30.303 1.00 42.99 C +ANISOU 354 CG2 ILE A 42 3587 5589 7156 849 749 2004 C +ATOM 355 CD1 ILE A 42 -12.119 11.725 32.252 1.00 44.78 C +ANISOU 355 CD1 ILE A 42 3543 5949 7521 884 1068 2121 C +ATOM 356 N LYS A 43 -11.814 13.619 26.749 1.00 44.43 N +ANISOU 356 N LYS A 43 3351 5936 7594 651 57 2584 N +ATOM 357 CA LYS A 43 -10.913 13.824 25.599 1.00 43.15 C +ANISOU 357 CA LYS A 43 3371 5790 7233 544 -154 2544 C +ATOM 358 C LYS A 43 -10.794 15.301 25.177 1.00 43.98 C +ANISOU 358 C LYS A 43 3477 5773 7459 687 -103 2646 C +ATOM 359 O LYS A 43 -9.684 15.747 24.876 1.00 42.20 O +ANISOU 359 O LYS A 43 3479 5488 7067 664 -102 2513 O +ATOM 360 CB LYS A 43 -11.357 12.968 24.416 1.00 43.85 C +ANISOU 360 CB LYS A 43 3370 6034 7254 348 -488 2685 C +ATOM 361 CG LYS A 43 -10.537 13.199 23.164 1.00 43.24 C +ANISOU 361 CG LYS A 43 3478 5994 6957 247 -692 2670 C +ATOM 362 CD LYS A 43 -10.771 12.140 22.130 1.00 43.82 C +ANISOU 362 CD LYS A 43 3551 6221 6875 30 -1006 2719 C +ATOM 363 CE LYS A 43 -9.941 12.409 20.895 1.00 43.74 C +ANISOU 363 CE LYS A 43 3745 6257 6616 -56 -1174 2702 C +ATOM 364 NZ LYS A 43 -9.157 11.212 20.513 1.00 42.63 N +ANISOU 364 NZ LYS A 43 3829 6191 6176 -236 -1286 2488 N +ATOM 365 N SER A 44 -11.902 16.034 25.157 1.00 46.45 N +ANISOU 365 N SER A 44 3532 6041 8075 834 -56 2887 N +ATOM 366 CA SER A 44 -11.926 17.439 24.705 1.00 48.30 C +ANISOU 366 CA SER A 44 3741 6139 8472 981 -19 3029 C +ATOM 367 C SER A 44 -11.138 18.366 25.626 1.00 48.04 C +ANISOU 367 C SER A 44 3907 5898 8447 1129 272 2814 C +ATOM 368 O SER A 44 -10.597 19.375 25.134 1.00 48.74 O +ANISOU 368 O SER A 44 4101 5862 8556 1176 268 2842 O +ATOM 369 CB SER A 44 -13.342 17.942 24.558 1.00 51.66 C +ANISOU 369 CB SER A 44 3818 6557 9253 1123 -24 3346 C +ATOM 370 OG SER A 44 -14.048 17.143 23.624 1.00 52.75 O +ANISOU 370 OG SER A 44 3770 6889 9382 961 -341 3554 O +ATOM 371 N THR A 45 -11.048 18.043 26.918 1.00 47.40 N +ANISOU 371 N THR A 45 3890 5776 8341 1189 511 2608 N +ATOM 372 CA THR A 45 -10.272 18.863 27.875 1.00 46.91 C +ANISOU 372 CA THR A 45 4048 5521 8254 1309 771 2369 C +ATOM 373 C THR A 45 -8.763 18.742 27.670 1.00 44.25 C +ANISOU 373 C THR A 45 4008 5175 7627 1161 689 2140 C +ATOM 374 O THR A 45 -8.041 19.607 28.158 1.00 44.69 O +ANISOU 374 O THR A 45 4239 5058 7681 1231 836 1980 O +ATOM 375 CB THR A 45 -10.581 18.502 29.331 1.00 47.17 C +ANISOU 375 CB THR A 45 4092 5537 8292 1405 1041 2210 C +ATOM 376 OG1 THR A 45 -10.355 17.107 29.499 1.00 45.58 O +ANISOU 376 OG1 THR A 45 3929 5516 7871 1232 935 2123 O +ATOM 377 CG2 THR A 45 -12.007 18.846 29.701 1.00 50.37 C +ANISOU 377 CG2 THR A 45 4206 5912 9018 1596 1209 2418 C +ATOM 378 N LEU A 46 -8.299 17.692 26.988 1.00 42.07 N +ANISOU 378 N LEU A 46 3784 5073 7125 963 466 2120 N +ATOM 379 CA LEU A 46 -6.858 17.419 26.827 1.00 39.23 C +ANISOU 379 CA LEU A 46 3681 4727 6497 827 403 1906 C +ATOM 380 C LEU A 46 -6.307 18.146 25.608 1.00 38.93 C +ANISOU 380 C LEU A 46 3699 4656 6434 776 265 2015 C +ATOM 381 O LEU A 46 -6.904 18.078 24.541 1.00 40.05 O +ANISOU 381 O LEU A 46 3713 4890 6612 734 82 2243 O +ATOM 382 CB LEU A 46 -6.631 15.919 26.681 1.00 37.52 C +ANISOU 382 CB LEU A 46 3499 4696 6062 659 257 1830 C +ATOM 383 CG LEU A 46 -7.302 15.060 27.757 1.00 37.83 C +ANISOU 383 CG LEU A 46 3454 4788 6130 687 368 1782 C +ATOM 384 CD1 LEU A 46 -6.978 13.602 27.532 1.00 36.20 C +ANISOU 384 CD1 LEU A 46 3303 4729 5721 511 211 1708 C +ATOM 385 CD2 LEU A 46 -6.911 15.498 29.165 1.00 37.53 C +ANISOU 385 CD2 LEU A 46 3543 4630 6085 805 630 1580 C +ATOM 386 N PRO A 47 -5.136 18.813 25.721 1.00 37.80 N +ANISOU 386 N PRO A 47 3750 4394 6219 762 336 1863 N +ATOM 387 CA PRO A 47 -4.634 19.593 24.578 1.00 37.54 C +ANISOU 387 CA PRO A 47 3762 4317 6183 719 234 1996 C +ATOM 388 C PRO A 47 -4.368 18.739 23.325 1.00 35.63 C +ANISOU 388 C PRO A 47 3538 4282 5716 550 1 2082 C +ATOM 389 O PRO A 47 -4.664 19.219 22.235 1.00 36.84 O +ANISOU 389 O PRO A 47 3634 4459 5901 538 -124 2312 O +ATOM 390 CB PRO A 47 -3.336 20.232 25.092 1.00 37.28 C +ANISOU 390 CB PRO A 47 3930 4133 6100 701 358 1781 C +ATOM 391 CG PRO A 47 -3.398 20.109 26.595 1.00 37.27 C +ANISOU 391 CG PRO A 47 3977 4053 6130 785 542 1558 C +ATOM 392 CD PRO A 47 -4.226 18.882 26.884 1.00 36.83 C +ANISOU 392 CD PRO A 47 3806 4174 6012 773 500 1579 C +ATOM 393 N PHE A 48 -3.909 17.487 23.484 1.00 32.27 N +ANISOU 393 N PHE A 48 3190 3996 5071 433 -55 1914 N +ATOM 394 CA PHE A 48 -3.685 16.588 22.325 1.00 30.92 C +ANISOU 394 CA PHE A 48 3062 4010 4673 278 -262 1961 C +ATOM 395 C PHE A 48 -4.626 15.383 22.228 1.00 30.41 C +ANISOU 395 C PHE A 48 2888 4095 4570 213 -402 2005 C +ATOM 396 O PHE A 48 -4.420 14.528 21.355 1.00 29.58 O +ANISOU 396 O PHE A 48 2850 4129 4259 76 -571 1998 O +ATOM 397 CB PHE A 48 -2.226 16.184 22.261 1.00 29.12 C +ANISOU 397 CB PHE A 48 3031 3808 4223 179 -232 1751 C +ATOM 398 CG PHE A 48 -1.357 17.323 21.845 1.00 29.43 C +ANISOU 398 CG PHE A 48 3154 3741 4284 189 -166 1785 C +ATOM 399 CD1 PHE A 48 -0.771 18.138 22.800 1.00 28.97 C +ANISOU 399 CD1 PHE A 48 3147 3505 4352 258 4 1658 C +ATOM 400 CD2 PHE A 48 -1.213 17.635 20.500 1.00 30.54 C +ANISOU 400 CD2 PHE A 48 3321 3952 4327 125 -280 1964 C +ATOM 401 CE1 PHE A 48 0.010 19.210 22.414 1.00 29.87 C +ANISOU 401 CE1 PHE A 48 3329 3501 4518 250 58 1701 C +ATOM 402 CE2 PHE A 48 -0.435 18.712 20.107 1.00 31.38 C +ANISOU 402 CE2 PHE A 48 3495 3953 4473 127 -208 2027 C +ATOM 403 CZ PHE A 48 0.178 19.498 21.067 1.00 30.98 C +ANISOU 403 CZ PHE A 48 3483 3711 4577 185 -40 1896 C +ATOM 404 N GLY A 49 -5.683 15.369 23.039 1.00 30.71 N +ANISOU 404 N GLY A 49 2756 4098 4814 309 -332 2065 N +ATOM 405 CA GLY A 49 -6.752 14.374 22.943 1.00 30.99 C +ANISOU 405 CA GLY A 49 2635 4257 4882 247 -467 2161 C +ATOM 406 C GLY A 49 -6.318 12.946 23.253 1.00 28.97 C +ANISOU 406 C GLY A 49 2484 4088 4434 120 -507 1965 C +ATOM 407 O GLY A 49 -7.016 12.021 22.846 1.00 29.73 O +ANISOU 407 O GLY A 49 2494 4291 4510 14 -676 2037 O +ATOM 408 N LYS A 50 -5.216 12.753 23.979 1.00 26.48 N +ANISOU 408 N LYS A 50 2343 3718 3998 126 -367 1730 N +ATOM 409 CA LYS A 50 -4.737 11.395 24.314 1.00 24.71 C +ANISOU 409 CA LYS A 50 2221 3557 3609 22 -397 1553 C +ATOM 410 C LYS A 50 -4.417 11.236 25.776 1.00 22.91 C +ANISOU 410 C LYS A 50 2035 3257 3409 99 -198 1395 C +ATOM 411 O LYS A 50 -4.131 12.208 26.466 1.00 22.64 O +ANISOU 411 O LYS A 50 2030 3121 3452 214 -33 1348 O +ATOM 412 CB LYS A 50 -3.457 11.027 23.572 1.00 23.99 C +ANISOU 412 CB LYS A 50 2332 3505 3277 -74 -464 1414 C +ATOM 413 CG LYS A 50 -3.506 11.111 22.067 1.00 25.50 C +ANISOU 413 CG LYS A 50 2552 3783 3352 -164 -649 1531 C +ATOM 414 CD LYS A 50 -4.701 10.354 21.502 1.00 27.47 C +ANISOU 414 CD LYS A 50 2681 4129 3625 -258 -854 1667 C +ATOM 415 CE LYS A 50 -4.354 9.610 20.230 1.00 28.31 C +ANISOU 415 CE LYS A 50 2929 4343 3481 -408 -1048 1630 C +ATOM 416 NZ LYS A 50 -3.527 10.445 19.325 1.00 28.75 N +ANISOU 416 NZ LYS A 50 3110 4418 3396 -398 -1037 1659 N +ATOM 417 N ILE A 51 -4.396 9.982 26.206 1.00 21.62 N +ANISOU 417 N ILE A 51 1901 3144 3167 25 -225 1306 N +ATOM 418 CA ILE A 51 -3.948 9.628 27.561 1.00 20.16 C +ANISOU 418 CA ILE A 51 1792 2917 2952 77 -63 1154 C +ATOM 419 C ILE A 51 -2.862 8.565 27.416 1.00 18.43 C +ANISOU 419 C ILE A 51 1735 2731 2537 -22 -136 991 C +ATOM 420 O ILE A 51 -2.798 7.892 26.392 1.00 18.35 O +ANISOU 420 O ILE A 51 1753 2778 2441 -131 -297 1004 O +ATOM 421 CB ILE A 51 -5.129 9.199 28.440 1.00 21.25 C +ANISOU 421 CB ILE A 51 1775 3066 3231 117 19 1249 C +ATOM 422 CG1 ILE A 51 -6.099 8.292 27.680 1.00 22.26 C +ANISOU 422 CG1 ILE A 51 1762 3276 3420 -2 -164 1398 C +ATOM 423 CG2 ILE A 51 -5.823 10.440 28.986 1.00 22.58 C +ANISOU 423 CG2 ILE A 51 1831 3164 3584 276 190 1340 C +ATOM 424 CD1 ILE A 51 -7.205 7.746 28.561 1.00 23.49 C +ANISOU 424 CD1 ILE A 51 1747 3447 3727 15 -76 1504 C +ATOM 425 N PRO A 52 -1.978 8.387 28.412 1.00 17.03 N +ANISOU 425 N PRO A 52 1672 2517 2281 15 -27 834 N +ATOM 426 CA PRO A 52 -2.085 9.008 29.736 1.00 17.16 C +ANISOU 426 CA PRO A 52 1689 2475 2356 129 155 793 C +ATOM 427 C PRO A 52 -1.735 10.497 29.794 1.00 17.47 C +ANISOU 427 C PRO A 52 1759 2427 2450 217 248 766 C +ATOM 428 O PRO A 52 -1.068 11.004 28.901 1.00 17.03 O +ANISOU 428 O PRO A 52 1748 2358 2363 181 178 758 O +ATOM 429 CB PRO A 52 -1.066 8.211 30.571 1.00 16.02 C +ANISOU 429 CB PRO A 52 1684 2336 2066 108 179 632 C +ATOM 430 CG PRO A 52 -0.036 7.796 29.575 1.00 15.08 C +ANISOU 430 CG PRO A 52 1649 2242 1839 23 51 561 C +ATOM 431 CD PRO A 52 -0.785 7.527 28.296 1.00 15.74 C +ANISOU 431 CD PRO A 52 1652 2371 1957 -50 -80 685 C +ATOM 432 N ILE A 53 -2.222 11.159 30.846 1.00 18.35 N +ANISOU 432 N ILE A 53 1851 2474 2646 331 415 757 N +ATOM 433 CA ILE A 53 -1.732 12.469 31.278 1.00 18.86 C +ANISOU 433 CA ILE A 53 1997 2421 2745 415 529 667 C +ATOM 434 C ILE A 53 -1.365 12.393 32.757 1.00 18.98 C +ANISOU 434 C ILE A 53 2136 2411 2665 467 663 506 C +ATOM 435 O ILE A 53 -1.920 11.587 33.502 1.00 19.16 O +ANISOU 435 O ILE A 53 2132 2495 2650 483 722 526 O +ATOM 436 CB ILE A 53 -2.771 13.589 31.016 1.00 20.65 C +ANISOU 436 CB ILE A 53 2098 2564 3183 526 614 812 C +ATOM 437 CG1 ILE A 53 -4.076 13.328 31.759 1.00 22.00 C +ANISOU 437 CG1 ILE A 53 2135 2757 3465 619 745 909 C +ATOM 438 CG2 ILE A 53 -3.000 13.765 29.524 1.00 20.77 C +ANISOU 438 CG2 ILE A 53 2015 2611 3264 467 454 980 C +ATOM 439 CD1 ILE A 53 -4.903 14.569 31.957 1.00 24.11 C +ANISOU 439 CD1 ILE A 53 2312 2903 3942 777 904 993 C +ATOM 440 N LEU A 54 -0.407 13.207 33.150 1.00 19.24 N +ANISOU 440 N LEU A 54 2305 2355 2650 477 698 355 N +ATOM 441 CA LEU A 54 0.007 13.340 34.546 1.00 20.06 C +ANISOU 441 CA LEU A 54 2554 2426 2640 520 805 186 C +ATOM 442 C LEU A 54 -0.139 14.798 34.931 1.00 22.21 C +ANISOU 442 C LEU A 54 2887 2537 3015 617 940 117 C +ATOM 443 O LEU A 54 0.435 15.651 34.244 1.00 21.87 O +ANISOU 443 O LEU A 54 2861 2397 3049 585 885 104 O +ATOM 444 CB LEU A 54 1.454 12.906 34.731 1.00 18.77 C +ANISOU 444 CB LEU A 54 2515 2299 2315 419 685 43 C +ATOM 445 CG LEU A 54 1.984 13.017 36.162 1.00 19.44 C +ANISOU 445 CG LEU A 54 2764 2368 2254 442 748 -130 C +ATOM 446 CD1 LEU A 54 1.189 12.143 37.130 1.00 19.94 C +ANISOU 446 CD1 LEU A 54 2833 2520 2223 495 845 -92 C +ATOM 447 CD2 LEU A 54 3.463 12.655 36.191 1.00 18.47 C +ANISOU 447 CD2 LEU A 54 2721 2283 2014 336 595 -240 C +ATOM 448 N GLU A 55 -0.885 15.045 36.007 1.00 24.67 N +ANISOU 448 N GLU A 55 3236 2813 3324 732 1126 76 N +ATOM 449 CA GLU A 55 -1.033 16.384 36.602 1.00 27.46 C +ANISOU 449 CA GLU A 55 3690 2990 3754 842 1289 -34 C +ATOM 450 C GLU A 55 -0.075 16.504 37.788 1.00 28.34 C +ANISOU 450 C GLU A 55 4037 3076 3652 808 1303 -279 C +ATOM 451 O GLU A 55 -0.154 15.678 38.699 1.00 28.36 O +ANISOU 451 O GLU A 55 4103 3194 3475 811 1343 -321 O +ATOM 452 CB GLU A 55 -2.493 16.611 36.991 1.00 29.93 C +ANISOU 452 CB GLU A 55 3892 3277 4201 1007 1508 75 C +ATOM 453 CG GLU A 55 -3.409 16.692 35.770 1.00 30.47 C +ANISOU 453 CG GLU A 55 3713 3353 4509 1036 1461 328 C +ATOM 454 CD GLU A 55 -4.894 16.791 36.091 1.00 33.17 C +ANISOU 454 CD GLU A 55 3886 3693 5022 1194 1663 478 C +ATOM 455 OE1 GLU A 55 -5.646 15.838 35.747 1.00 33.44 O +ANISOU 455 OE1 GLU A 55 3732 3871 5101 1161 1611 660 O +ATOM 456 OE2 GLU A 55 -5.318 17.818 36.678 1.00 35.71 O +ANISOU 456 OE2 GLU A 55 4255 3863 5450 1351 1876 415 O +ATOM 457 N VAL A 56 0.867 17.455 37.711 1.00 29.44 N +ANISOU 457 N VAL A 56 4297 3077 3810 755 1242 -420 N +ATOM 458 CA VAL A 56 1.886 17.731 38.754 1.00 30.74 C +ANISOU 458 CA VAL A 56 4689 3201 3790 695 1208 -664 C +ATOM 459 C VAL A 56 1.559 19.108 39.314 1.00 33.91 C +ANISOU 459 C VAL A 56 5227 3379 4278 797 1378 -806 C +ATOM 460 O VAL A 56 1.593 20.084 38.543 1.00 34.36 O +ANISOU 460 O VAL A 56 5239 3266 4549 804 1375 -768 O +ATOM 461 CB VAL A 56 3.326 17.771 38.203 1.00 29.76 C +ANISOU 461 CB VAL A 56 4583 3074 3647 529 986 -721 C +ATOM 462 CG1 VAL A 56 4.349 17.790 39.341 1.00 30.54 C +ANISOU 462 CG1 VAL A 56 4883 3180 3539 449 907 -945 C +ATOM 463 CG2 VAL A 56 3.600 16.614 37.248 1.00 27.62 C +ANISOU 463 CG2 VAL A 56 4151 2976 3368 449 839 -558 C +ATOM 464 N ASP A 57 1.222 19.179 40.604 1.00 36.43 N +ANISOU 464 N ASP A 57 5717 3689 4432 879 1533 -959 N +ATOM 465 CA ASP A 57 0.657 20.400 41.216 1.00 39.86 C +ANISOU 465 CA ASP A 57 6293 3907 4945 1018 1755 -1100 C +ATOM 466 C ASP A 57 -0.199 21.175 40.212 1.00 39.44 C +ANISOU 466 C ASP A 57 6058 3701 5226 1132 1858 -925 C +ATOM 467 O ASP A 57 0.099 22.341 39.923 1.00 40.71 O +ANISOU 467 O ASP A 57 6286 3629 5550 1136 1864 -1001 O +ATOM 468 CB ASP A 57 1.774 21.285 41.777 1.00 42.51 C +ANISOU 468 CB ASP A 57 6880 4080 5191 916 1664 -1373 C +ATOM 469 CG ASP A 57 2.557 20.596 42.877 1.00 43.96 C +ANISOU 469 CG ASP A 57 7253 4416 5033 815 1555 -1543 C +ATOM 470 OD1 ASP A 57 3.619 21.138 43.278 1.00 46.21 O +ANISOU 470 OD1 ASP A 57 7717 4609 5230 687 1410 -1749 O +ATOM 471 OD2 ASP A 57 2.104 19.509 43.334 1.00 44.60 O +ANISOU 471 OD2 ASP A 57 7296 4705 4942 856 1604 -1454 O +ATOM 472 N GLY A 58 -1.221 20.509 39.669 1.00 37.71 N +ANISOU 472 N GLY A 58 5602 3609 5114 1212 1917 -679 N +ATOM 473 CA GLY A 58 -2.218 21.140 38.802 1.00 37.85 C +ANISOU 473 CA GLY A 58 5420 3515 5444 1341 2016 -476 C +ATOM 474 C GLY A 58 -1.735 21.504 37.408 1.00 35.90 C +ANISOU 474 C GLY A 58 5052 3211 5376 1242 1817 -333 C +ATOM 475 O GLY A 58 -2.449 22.200 36.705 1.00 36.98 O +ANISOU 475 O GLY A 58 5050 3227 5771 1345 1880 -169 O +ATOM 476 N LEU A 59 -0.559 21.041 36.992 1.00 33.21 N +ANISOU 476 N LEU A 59 4751 2960 4905 1053 1589 -373 N +ATOM 477 CA LEU A 59 -0.050 21.311 35.631 1.00 31.59 C +ANISOU 477 CA LEU A 59 4436 2728 4836 952 1416 -226 C +ATOM 478 C LEU A 59 -0.012 19.996 34.847 1.00 28.55 C +ANISOU 478 C LEU A 59 3896 2594 4356 854 1252 -61 C +ATOM 479 O LEU A 59 0.514 18.968 35.364 1.00 27.32 O +ANISOU 479 O LEU A 59 3797 2597 3984 770 1179 -152 O +ATOM 480 CB LEU A 59 1.323 21.983 35.695 1.00 31.90 C +ANISOU 480 CB LEU A 59 4640 2639 4841 815 1309 -402 C +ATOM 481 CG LEU A 59 1.420 23.267 36.536 1.00 34.75 C +ANISOU 481 CG LEU A 59 5198 2725 5278 879 1445 -612 C +ATOM 482 CD1 LEU A 59 2.860 23.752 36.573 1.00 34.94 C +ANISOU 482 CD1 LEU A 59 5359 2652 5262 698 1291 -775 C +ATOM 483 CD2 LEU A 59 0.513 24.384 36.039 1.00 36.72 C +ANISOU 483 CD2 LEU A 59 5377 2748 5826 1034 1592 -485 C +ATOM 484 N THR A 60 -0.545 20.020 33.629 1.00 27.41 N +ANISOU 484 N THR A 60 3572 2477 4363 862 1188 173 N +ATOM 485 CA THR A 60 -0.767 18.798 32.842 1.00 25.22 C +ANISOU 485 CA THR A 60 3151 2420 4010 785 1047 333 C +ATOM 486 C THR A 60 0.451 18.455 31.966 1.00 22.86 C +ANISOU 486 C THR A 60 2882 2195 3607 619 858 325 C +ATOM 487 O THR A 60 0.905 19.306 31.174 1.00 23.40 O +ANISOU 487 O THR A 60 2953 2160 3777 583 815 383 O +ATOM 488 CB THR A 60 -2.044 18.916 32.003 1.00 26.25 C +ANISOU 488 CB THR A 60 3071 2567 4332 872 1056 593 C +ATOM 489 OG1 THR A 60 -3.140 19.104 32.893 1.00 28.06 O +ANISOU 489 OG1 THR A 60 3250 2749 4662 1033 1254 601 O +ATOM 490 CG2 THR A 60 -2.315 17.656 31.205 1.00 24.86 C +ANISOU 490 CG2 THR A 60 2767 2606 4071 775 893 737 C +ATOM 491 N LEU A 61 0.973 17.238 32.122 1.00 20.36 N +ANISOU 491 N LEU A 61 2588 2045 3103 527 765 264 N +ATOM 492 CA LEU A 61 1.968 16.653 31.209 1.00 18.28 C +ANISOU 492 CA LEU A 61 2320 1883 2741 391 606 281 C +ATOM 493 C LEU A 61 1.317 15.546 30.395 1.00 16.89 C +ANISOU 493 C LEU A 61 2026 1868 2522 361 514 433 C +ATOM 494 O LEU A 61 0.436 14.865 30.897 1.00 16.99 O +ANISOU 494 O LEU A 61 1983 1945 2524 409 552 466 O +ATOM 495 CB LEU A 61 3.127 16.058 32.000 1.00 17.35 C +ANISOU 495 CB LEU A 61 2317 1817 2457 314 562 92 C +ATOM 496 CG LEU A 61 3.770 16.976 33.020 1.00 18.49 C +ANISOU 496 CG LEU A 61 2598 1820 2604 320 622 -91 C +ATOM 497 CD1 LEU A 61 4.765 16.234 33.894 1.00 17.83 C +ANISOU 497 CD1 LEU A 61 2608 1822 2344 249 552 -251 C +ATOM 498 CD2 LEU A 61 4.437 18.113 32.291 1.00 19.21 C +ANISOU 498 CD2 LEU A 61 2696 1774 2827 266 598 -71 C +ATOM 499 N HIS A 62 1.759 15.357 29.163 1.00 15.80 N +ANISOU 499 N HIS A 62 1858 1792 2350 276 399 520 N +ATOM 500 CA HIS A 62 1.306 14.219 28.328 1.00 14.81 C +ANISOU 500 CA HIS A 62 1660 1818 2146 220 284 625 C +ATOM 501 C HIS A 62 2.506 13.488 27.707 1.00 13.30 C +ANISOU 501 C HIS A 62 1537 1714 1799 112 194 551 C +ATOM 502 O HIS A 62 3.626 13.931 27.888 1.00 13.03 O +ANISOU 502 O HIS A 62 1572 1631 1746 83 219 450 O +ATOM 503 CB HIS A 62 0.326 14.700 27.269 1.00 15.98 C +ANISOU 503 CB HIS A 62 1696 1971 2405 242 233 841 C +ATOM 504 CG HIS A 62 0.924 15.624 26.267 1.00 16.59 C +ANISOU 504 CG HIS A 62 1799 1998 2505 208 202 918 C +ATOM 505 ND1 HIS A 62 1.094 15.264 24.945 1.00 16.64 N +ANISOU 505 ND1 HIS A 62 1802 2113 2408 123 79 1025 N +ATOM 506 CD2 HIS A 62 1.379 16.889 26.377 1.00 17.45 C +ANISOU 506 CD2 HIS A 62 1947 1955 2727 242 281 912 C +ATOM 507 CE1 HIS A 62 1.621 16.273 24.281 1.00 17.41 C +ANISOU 507 CE1 HIS A 62 1926 2141 2547 110 94 1101 C +ATOM 508 NE2 HIS A 62 1.829 17.276 25.136 1.00 17.90 N +ANISOU 508 NE2 HIS A 62 2009 2034 2756 177 213 1035 N +ATOM 509 N GLN A 63 2.232 12.387 27.006 1.00 12.51 N +ANISOU 509 N GLN A 63 1413 1733 1606 55 94 601 N +ATOM 510 CA GLN A 63 3.198 11.474 26.360 1.00 11.49 C +ANISOU 510 CA GLN A 63 1348 1690 1325 -28 24 530 C +ATOM 511 C GLN A 63 3.911 10.643 27.433 1.00 10.30 C +ANISOU 511 C GLN A 63 1254 1547 1112 -26 50 371 C +ATOM 512 O GLN A 63 4.721 11.186 28.214 1.00 10.07 O +ANISOU 512 O GLN A 63 1264 1459 1102 -7 109 271 O +ATOM 513 CB GLN A 63 4.179 12.215 25.465 1.00 11.81 C +ANISOU 513 CB GLN A 63 1426 1719 1341 -68 32 547 C +ATOM 514 CG GLN A 63 3.598 12.598 24.120 1.00 12.90 C +ANISOU 514 CG GLN A 63 1536 1900 1465 -96 -33 721 C +ATOM 515 CD GLN A 63 3.428 11.399 23.201 1.00 12.96 C +ANISOU 515 CD GLN A 63 1578 2034 1311 -165 -139 729 C +ATOM 516 OE1 GLN A 63 3.845 10.279 23.527 1.00 12.28 O +ANISOU 516 OE1 GLN A 63 1539 1985 1141 -187 -149 599 O +ATOM 517 NE2 GLN A 63 2.764 11.616 22.077 1.00 14.12 N +ANISOU 517 NE2 GLN A 63 1709 2238 1415 -199 -230 882 N +ATOM 518 N SER A 64 3.563 9.356 27.487 1.00 9.74 N +ANISOU 518 N SER A 64 1184 1539 975 -50 -4 357 N +ATOM 519 CA SER A 64 3.961 8.450 28.577 1.00 9.08 C +ANISOU 519 CA SER A 64 1141 1461 846 -37 11 251 C +ATOM 520 C SER A 64 5.479 8.399 28.794 1.00 8.57 C +ANISOU 520 C SER A 64 1136 1394 726 -47 20 129 C +ATOM 521 O SER A 64 5.937 8.443 29.944 1.00 8.45 O +ANISOU 521 O SER A 64 1150 1355 705 -18 49 50 O +ATOM 522 CB SER A 64 3.403 7.067 28.353 1.00 9.00 C +ANISOU 522 CB SER A 64 1127 1498 794 -77 -60 275 C +ATOM 523 OG SER A 64 4.046 6.386 27.277 1.00 8.92 O +ANISOU 523 OG SER A 64 1168 1524 696 -134 -127 237 O +ATOM 524 N LEU A 65 6.244 8.350 27.709 1.00 8.55 N +ANISOU 524 N LEU A 65 1146 1421 680 -89 -3 123 N +ATOM 525 CA LEU A 65 7.706 8.269 27.795 1.00 8.37 C +ANISOU 525 CA LEU A 65 1141 1404 632 -98 12 31 C +ATOM 526 C LEU A 65 8.355 9.615 28.091 1.00 8.72 C +ANISOU 526 C LEU A 65 1167 1392 752 -103 56 15 C +ATOM 527 O LEU A 65 9.372 9.623 28.783 1.00 8.73 O +ANISOU 527 O LEU A 65 1166 1385 765 -108 53 -69 O +ATOM 528 CB LEU A 65 8.297 7.669 26.521 1.00 8.58 C +ANISOU 528 CB LEU A 65 1186 1487 585 -130 4 29 C +ATOM 529 CG LEU A 65 7.705 6.339 26.068 1.00 8.57 C +ANISOU 529 CG LEU A 65 1230 1517 508 -142 -50 23 C +ATOM 530 CD1 LEU A 65 8.329 5.966 24.737 1.00 9.19 C +ANISOU 530 CD1 LEU A 65 1358 1644 490 -169 -34 2 C +ATOM 531 CD2 LEU A 65 7.914 5.235 27.079 1.00 8.17 C +ANISOU 531 CD2 LEU A 65 1193 1445 464 -110 -69 -46 C +ATOM 532 N ALA A 66 7.788 10.728 27.624 1.00 9.23 N +ANISOU 532 N ALA A 66 1215 1409 880 -107 85 99 N +ATOM 533 CA ALA A 66 8.227 12.052 28.061 1.00 9.83 C +ANISOU 533 CA ALA A 66 1288 1389 1055 -114 127 78 C +ATOM 534 C ALA A 66 8.039 12.206 29.591 1.00 9.87 C +ANISOU 534 C ALA A 66 1334 1337 1078 -74 138 -22 C +ATOM 535 O ALA A 66 8.909 12.756 30.270 1.00 10.31 O +ANISOU 535 O ALA A 66 1412 1340 1163 -101 134 -115 O +ATOM 536 CB ALA A 66 7.513 13.136 27.303 1.00 10.60 C +ANISOU 536 CB ALA A 66 1365 1426 1233 -109 158 206 C +ATOM 537 N ILE A 67 6.936 11.697 30.119 1.00 9.66 N +ANISOU 537 N ILE A 67 1316 1327 1024 -19 151 -2 N +ATOM 538 CA ILE A 67 6.612 11.785 31.549 1.00 9.99 C +ANISOU 538 CA ILE A 67 1414 1333 1048 29 188 -84 C +ATOM 539 C ILE A 67 7.580 10.885 32.328 1.00 9.63 C +ANISOU 539 C ILE A 67 1406 1349 901 6 126 -184 C +ATOM 540 O ILE A 67 8.103 11.312 33.369 1.00 10.24 O +ANISOU 540 O ILE A 67 1547 1391 950 3 119 -287 O +ATOM 541 CB ILE A 67 5.145 11.394 31.825 1.00 10.11 C +ANISOU 541 CB ILE A 67 1403 1365 1070 95 239 -4 C +ATOM 542 CG1 ILE A 67 4.179 12.429 31.234 1.00 10.89 C +ANISOU 542 CG1 ILE A 67 1447 1392 1298 137 298 104 C +ATOM 543 CG2 ILE A 67 4.894 11.210 33.302 1.00 10.56 C +ANISOU 543 CG2 ILE A 67 1530 1419 1062 145 295 -84 C +ATOM 544 CD1 ILE A 67 2.777 11.897 30.960 1.00 11.08 C +ANISOU 544 CD1 ILE A 67 1381 1464 1362 175 309 240 C +ATOM 545 N ALA A 68 7.806 9.666 31.828 1.00 8.91 N +ANISOU 545 N ALA A 68 1284 1340 758 -8 74 -152 N +ATOM 546 CA ALA A 68 8.769 8.729 32.433 1.00 8.74 C +ANISOU 546 CA ALA A 68 1279 1370 669 -16 10 -217 C +ATOM 547 C ALA A 68 10.150 9.373 32.545 1.00 9.24 C +ANISOU 547 C ALA A 68 1326 1417 767 -61 -29 -290 C +ATOM 548 O ALA A 68 10.793 9.269 33.615 1.00 9.77 O +ANISOU 548 O ALA A 68 1424 1496 789 -66 -87 -363 O +ATOM 549 CB ALA A 68 8.828 7.459 31.632 1.00 8.17 C +ANISOU 549 CB ALA A 68 1178 1352 572 -19 -20 -173 C +ATOM 550 N ARG A 69 10.590 10.033 31.464 1.00 9.34 N +ANISOU 550 N ARG A 69 1285 1409 855 -103 -6 -259 N +ATOM 551 CA AARG A 69 11.905 10.677 31.463 0.50 10.05 C +ANISOU 551 CA AARG A 69 1328 1479 1011 -163 -37 -305 C +ATOM 552 CA BARG A 69 11.893 10.747 31.347 0.50 10.06 C +ANISOU 552 CA BARG A 69 1326 1477 1019 -166 -31 -299 C +ATOM 553 C ARG A 69 11.949 11.840 32.452 1.00 11.03 C +ANISOU 553 C ARG A 69 1509 1510 1169 -194 -53 -386 C +ATOM 554 O ARG A 69 12.941 11.966 33.197 1.00 11.78 O +ANISOU 554 O ARG A 69 1598 1608 1269 -242 -135 -464 O +ATOM 555 CB AARG A 69 12.285 11.147 30.066 0.50 10.20 C +ANISOU 555 CB AARG A 69 1280 1495 1097 -203 16 -230 C +ATOM 556 CB BARG A 69 12.093 11.366 29.921 0.50 10.23 C +ANISOU 556 CB BARG A 69 1290 1485 1111 -205 30 -215 C +ATOM 557 CG AARG A 69 13.705 11.665 29.991 0.50 11.10 C +ANISOU 557 CG AARG A 69 1313 1602 1303 -274 -3 -254 C +ATOM 558 CG BARG A 69 12.678 10.497 28.775 0.50 10.02 C +ANISOU 558 CG BARG A 69 1207 1546 1053 -203 56 -167 C +ATOM 559 CD AARG A 69 14.141 11.861 28.565 0.50 11.40 C +ANISOU 559 CD AARG A 69 1283 1668 1381 -303 76 -161 C +ATOM 560 CD BARG A 69 12.416 11.022 27.322 0.50 10.32 C +ANISOU 560 CD BARG A 69 1237 1590 1093 -228 129 -62 C +ATOM 561 NE AARG A 69 14.029 10.606 27.852 0.50 10.79 N +ANISOU 561 NE AARG A 69 1207 1685 1207 -246 105 -138 N +ATOM 562 NE BARG A 69 12.307 9.969 26.285 0.50 10.10 N +ANISOU 562 NE BARG A 69 1227 1649 961 -203 155 -33 N +ATOM 563 CZ AARG A 69 13.070 10.311 26.990 0.50 10.34 C +ANISOU 563 CZ AARG A 69 1210 1652 1066 -220 141 -79 C +ATOM 564 CZ BARG A 69 11.330 9.849 25.352 0.50 10.06 C +ANISOU 564 CZ BARG A 69 1275 1670 875 -201 162 40 C +ATOM 565 NH1AARG A 69 12.125 11.202 26.683 0.50 10.40 N +ANISOU 565 NH1AARG A 69 1255 1606 1088 -234 155 -8 N +ATOM 566 NH1BARG A 69 10.351 10.739 25.234 0.50 10.18 N +ANISOU 566 NH1BARG A 69 1305 1639 924 -210 151 124 N +ATOM 567 NH2AARG A 69 13.085 9.128 26.411 0.50 10.10 N +ANISOU 567 NH2AARG A 69 1198 1690 947 -182 156 -88 N +ATOM 568 NH2BARG A 69 11.337 8.824 24.505 0.50 10.16 N +ANISOU 568 NH2BARG A 69 1329 1753 776 -190 172 31 N +ATOM 569 N TYR A 70 10.865 12.620 32.545 1.00 11.30 N +ANISOU 569 N TYR A 70 1605 1463 1225 -162 15 -373 N +ATOM 570 CA TYR A 70 10.746 13.707 33.509 1.00 12.68 C +ANISOU 570 CA TYR A 70 1869 1525 1423 -173 25 -471 C +ATOM 571 C TYR A 70 10.812 13.162 34.944 1.00 13.30 C +ANISOU 571 C TYR A 70 2039 1650 1364 -151 -28 -577 C +ATOM 572 O TYR A 70 11.509 13.721 35.762 1.00 14.47 O +ANISOU 572 O TYR A 70 2247 1754 1494 -208 -96 -692 O +ATOM 573 CB TYR A 70 9.443 14.479 33.287 1.00 12.96 C +ANISOU 573 CB TYR A 70 1940 1464 1519 -106 137 -419 C +ATOM 574 CG TYR A 70 9.108 15.428 34.394 1.00 14.37 C +ANISOU 574 CG TYR A 70 2239 1518 1701 -81 183 -540 C +ATOM 575 CD1 TYR A 70 9.691 16.668 34.447 1.00 15.73 C +ANISOU 575 CD1 TYR A 70 2451 1542 1983 -147 174 -613 C +ATOM 576 CD2 TYR A 70 8.210 15.081 35.396 1.00 14.65 C +ANISOU 576 CD2 TYR A 70 2359 1576 1630 4 246 -585 C +ATOM 577 CE1 TYR A 70 9.404 17.559 35.469 1.00 17.38 C +ANISOU 577 CE1 TYR A 70 2801 1613 2188 -125 220 -754 C +ATOM 578 CE2 TYR A 70 7.898 15.968 36.425 1.00 16.30 C +ANISOU 578 CE2 TYR A 70 2705 1667 1819 39 315 -717 C +ATOM 579 CZ TYR A 70 8.499 17.205 36.448 1.00 17.67 C +ANISOU 579 CZ TYR A 70 2936 1681 2096 -24 297 -813 C +ATOM 580 OH TYR A 70 8.231 18.100 37.432 1.00 19.64 O +ANISOU 580 OH TYR A 70 3347 1790 2323 5 365 -969 O +ATOM 581 N LEU A 71 10.102 12.082 35.244 1.00 12.88 N +ANISOU 581 N LEU A 71 2000 1684 1208 -82 -7 -532 N +ATOM 582 CA LEU A 71 10.049 11.575 36.636 1.00 13.84 C +ANISOU 582 CA LEU A 71 2223 1856 1177 -55 -42 -605 C +ATOM 583 C LEU A 71 11.391 10.948 37.073 1.00 14.59 C +ANISOU 583 C LEU A 71 2293 2029 1220 -111 -195 -643 C +ATOM 584 O LEU A 71 11.713 10.974 38.267 1.00 15.85 O +ANISOU 584 O LEU A 71 2551 2212 1259 -126 -267 -728 O +ATOM 585 CB LEU A 71 8.928 10.555 36.793 1.00 13.10 C +ANISOU 585 CB LEU A 71 2134 1828 1012 24 28 -515 C +ATOM 586 CG LEU A 71 7.502 11.060 36.638 1.00 13.19 C +ANISOU 586 CG LEU A 71 2154 1784 1074 93 174 -463 C +ATOM 587 CD1 LEU A 71 6.552 9.884 36.572 1.00 12.54 C +ANISOU 587 CD1 LEU A 71 2027 1778 959 139 214 -345 C +ATOM 588 CD2 LEU A 71 7.105 11.964 37.788 1.00 14.78 C +ANISOU 588 CD2 LEU A 71 2489 1915 1209 134 259 -572 C +ATOM 589 N THR A 72 12.157 10.401 36.139 1.00 14.38 N +ANISOU 589 N THR A 72 2138 2047 1279 -137 -241 -578 N +ATOM 590 CA THR A 72 13.372 9.647 36.480 1.00 15.33 C +ANISOU 590 CA THR A 72 2196 2246 1383 -164 -373 -581 C +ATOM 591 C THR A 72 14.626 10.523 36.476 1.00 17.30 C +ANISOU 591 C THR A 72 2379 2464 1729 -264 -468 -642 C +ATOM 592 O THR A 72 15.685 10.055 36.906 1.00 18.14 O +ANISOU 592 O THR A 72 2416 2635 1838 -293 -598 -645 O +ATOM 593 CB THR A 72 13.573 8.455 35.542 1.00 14.19 C +ANISOU 593 CB THR A 72 1946 2159 1286 -120 -354 -484 C +ATOM 594 OG1 THR A 72 13.683 8.879 34.183 1.00 13.63 O +ANISOU 594 OG1 THR A 72 1793 2058 1328 -143 -278 -446 O +ATOM 595 CG2 THR A 72 12.437 7.475 35.693 1.00 13.37 C +ANISOU 595 CG2 THR A 72 1904 2078 1096 -46 -298 -425 C +ATOM 596 N LYS A 73 14.512 11.757 35.995 1.00 18.67 N +ANISOU 596 N LYS A 73 2559 2535 2000 -318 -410 -675 N +ATOM 597 CA LYS A 73 15.664 12.643 35.896 1.00 21.08 C +ANISOU 597 CA LYS A 73 2787 2790 2431 -434 -492 -718 C +ATOM 598 C LYS A 73 16.265 12.850 37.295 1.00 23.22 C +ANISOU 598 C LYS A 73 3137 3072 2614 -500 -659 -836 C +ATOM 599 O LYS A 73 15.522 13.018 38.271 1.00 23.62 O +ANISOU 599 O LYS A 73 3362 3099 2511 -468 -654 -922 O +ATOM 600 CB LYS A 73 15.249 13.963 35.247 1.00 22.02 C +ANISOU 600 CB LYS A 73 2931 2766 2666 -477 -393 -723 C +ATOM 601 CG LYS A 73 16.422 14.822 34.796 1.00 24.07 C +ANISOU 601 CG LYS A 73 3077 2966 3103 -607 -447 -721 C +ATOM 602 CD LYS A 73 16.051 15.720 33.623 1.00 24.53 C +ANISOU 602 CD LYS A 73 3105 2918 3297 -623 -313 -636 C +ATOM 603 CE LYS A 73 16.132 14.961 32.307 1.00 23.93 C +ANISOU 603 CE LYS A 73 2905 2947 3240 -573 -220 -488 C +ATOM 604 NZ LYS A 73 15.287 15.566 31.225 1.00 24.02 N +ANISOU 604 NZ LYS A 73 2938 2890 3296 -545 -87 -385 N +ATOM 605 N ASN A 74 17.591 12.796 37.383 1.00 25.05 N +ANISOU 605 N ASN A 74 3235 3348 2932 -588 -805 -831 N +ATOM 606 CA ASN A 74 18.338 13.006 38.650 1.00 27.61 C +ANISOU 606 CA ASN A 74 3612 3697 3180 -679 -1015 -933 C +ATOM 607 C ASN A 74 18.009 11.904 39.673 1.00 27.97 C +ANISOU 607 C ASN A 74 3758 3862 3006 -591 -1085 -926 C +ATOM 608 O ASN A 74 18.105 12.151 40.880 1.00 29.79 O +ANISOU 608 O ASN A 74 4132 4107 3079 -640 -1220 -1029 O +ATOM 609 CB ASN A 74 18.066 14.397 39.252 1.00 29.43 C +ANISOU 609 CB ASN A 74 4013 3779 3388 -775 -1037 -1093 C +ATOM 610 CG ASN A 74 18.336 15.541 38.282 1.00 29.88 C +ANISOU 610 CG ASN A 74 3985 3691 3676 -867 -965 -1083 C +ATOM 611 OD1 ASN A 74 19.381 15.582 37.637 1.00 30.55 O +ANISOU 611 OD1 ASN A 74 3866 3799 3940 -949 -1019 -1003 O +ATOM 612 ND2 ASN A 74 17.412 16.490 38.197 1.00 30.04 N +ANISOU 612 ND2 ASN A 74 4153 3555 3704 -850 -836 -1151 N +ATOM 613 N THR A 75 17.626 10.719 39.196 1.00 26.71 N +ANISOU 613 N THR A 75 3539 3778 2831 -470 -997 -805 N +ATOM 614 CA THR A 75 17.391 9.536 40.047 1.00 27.14 C +ANISOU 614 CA THR A 75 3660 3937 2714 -386 -1057 -756 C +ATOM 615 C THR A 75 18.242 8.382 39.530 1.00 27.22 C +ANISOU 615 C THR A 75 3473 4027 2839 -334 -1108 -625 C +ATOM 616 O THR A 75 18.748 8.450 38.401 1.00 26.54 O +ANISOU 616 O THR A 75 3223 3919 2940 -341 -1039 -579 O +ATOM 617 CB THR A 75 15.919 9.077 40.069 1.00 25.73 C +ANISOU 617 CB THR A 75 3617 3747 2412 -277 -883 -728 C +ATOM 618 OG1 THR A 75 15.578 8.425 38.834 1.00 23.87 O +ANISOU 618 OG1 THR A 75 3269 3502 2298 -209 -753 -625 O +ATOM 619 CG2 THR A 75 14.972 10.222 40.358 1.00 25.94 C +ANISOU 619 CG2 THR A 75 3807 3676 2371 -294 -775 -840 C +ATOM 620 N ASP A 76 18.343 7.328 40.337 1.00 28.42 N +ANISOU 620 N ASP A 76 3654 4265 2877 -272 -1206 -560 N +ATOM 621 CA ASP A 76 19.120 6.121 39.984 1.00 29.09 C +ANISOU 621 CA ASP A 76 3566 4408 3078 -196 -1254 -431 C +ATOM 622 C ASP A 76 18.498 5.348 38.811 1.00 26.68 C +ANISOU 622 C ASP A 76 3222 4059 2856 -95 -1054 -366 C +ATOM 623 O ASP A 76 19.214 4.563 38.184 1.00 26.95 O +ANISOU 623 O ASP A 76 3101 4106 3032 -34 -1045 -289 O +ATOM 624 CB ASP A 76 19.323 5.207 41.206 1.00 31.45 C +ANISOU 624 CB ASP A 76 3922 4794 3231 -151 -1417 -358 C +ATOM 625 CG ASP A 76 18.014 4.677 41.766 1.00 31.64 C +ANISOU 625 CG ASP A 76 4151 4816 3053 -83 -1318 -338 C +ATOM 626 OD1 ASP A 76 17.130 5.519 42.028 1.00 32.54 O +ANISOU 626 OD1 ASP A 76 4423 4894 3044 -121 -1230 -439 O +ATOM 627 OD2 ASP A 76 17.853 3.429 41.893 1.00 32.34 O +ANISOU 627 OD2 ASP A 76 4231 4925 3129 12 -1311 -214 O +ATOM 628 N LEU A 77 17.233 5.600 38.463 1.00 24.57 N +ANISOU 628 N LEU A 77 3083 3735 2515 -79 -900 -400 N +ATOM 629 CA LEU A 77 16.592 4.932 37.306 1.00 22.46 C +ANISOU 629 CA LEU A 77 2792 3427 2315 -9 -738 -349 C +ATOM 630 C LEU A 77 16.979 5.527 35.960 1.00 21.70 C +ANISOU 630 C LEU A 77 2583 3296 2365 -41 -641 -366 C +ATOM 631 O LEU A 77 16.634 4.934 34.931 1.00 20.21 O +ANISOU 631 O LEU A 77 2375 3086 2218 10 -527 -332 O +ATOM 632 CB LEU A 77 15.068 4.987 37.431 1.00 21.34 C +ANISOU 632 CB LEU A 77 2802 3249 2054 9 -628 -357 C +ATOM 633 CG LEU A 77 14.427 4.245 38.591 1.00 21.74 C +ANISOU 633 CG LEU A 77 2972 3333 1952 53 -662 -311 C +ATOM 634 CD1 LEU A 77 12.923 4.504 38.568 1.00 20.91 C +ANISOU 634 CD1 LEU A 77 2976 3192 1775 64 -522 -313 C +ATOM 635 CD2 LEU A 77 14.724 2.755 38.506 1.00 21.87 C +ANISOU 635 CD2 LEU A 77 2937 3358 2012 128 -694 -206 C +ATOM 636 N ALA A 78 17.647 6.676 35.946 1.00 22.47 N +ANISOU 636 N ALA A 78 2620 3384 2531 -133 -684 -416 N +ATOM 637 CA ALA A 78 17.822 7.472 34.711 1.00 22.40 C +ANISOU 637 CA ALA A 78 2534 3334 2643 -179 -571 -418 C +ATOM 638 C ALA A 78 18.925 6.948 33.784 1.00 23.21 C +ANISOU 638 C ALA A 78 2452 3475 2892 -149 -528 -357 C +ATOM 639 O ALA A 78 18.806 7.092 32.545 1.00 22.90 O +ANISOU 639 O ALA A 78 2382 3419 2899 -142 -384 -332 O +ATOM 640 CB ALA A 78 18.122 8.906 35.077 1.00 23.43 C +ANISOU 640 CB ALA A 78 2671 3416 2814 -297 -628 -485 C +ATOM 641 N GLY A 79 19.975 6.385 34.375 1.00 24.53 N +ANISOU 641 N GLY A 79 2498 3695 3125 -130 -647 -326 N +ATOM 642 CA GLY A 79 21.242 6.093 33.694 1.00 26.04 C +ANISOU 642 CA GLY A 79 2472 3925 3496 -107 -615 -266 C +ATOM 643 C GLY A 79 22.263 7.073 34.236 1.00 28.13 C +ANISOU 643 C GLY A 79 2602 4210 3875 -232 -756 -271 C +ATOM 644 O GLY A 79 21.955 8.274 34.322 1.00 27.72 O +ANISOU 644 O GLY A 79 2620 4106 3805 -348 -769 -330 O +ATOM 645 N ASN A 80 23.446 6.575 34.597 1.00 30.41 N +ANISOU 645 N ASN A 80 2696 4562 4295 -211 -867 -207 N +ATOM 646 CA ASN A 80 24.444 7.338 35.388 1.00 32.80 C +ANISOU 646 CA ASN A 80 2863 4898 4701 -344 -1075 -206 C +ATOM 647 C ASN A 80 25.161 8.426 34.587 1.00 33.49 C +ANISOU 647 C ASN A 80 2784 4960 4980 -466 -1004 -190 C +ATOM 648 O ASN A 80 25.632 9.398 35.182 1.00 35.20 O +ANISOU 648 O ASN A 80 2958 5159 5256 -624 -1165 -226 O +ATOM 649 CB ASN A 80 25.495 6.400 35.990 1.00 35.23 C +ANISOU 649 CB ASN A 80 2979 5290 5114 -276 -1231 -110 C +ATOM 650 CG ASN A 80 24.886 5.268 36.808 1.00 35.42 C +ANISOU 650 CG ASN A 80 3155 5333 4968 -156 -1308 -92 C +ATOM 651 OD1 ASN A 80 25.343 4.122 36.717 1.00 37.17 O +ANISOU 651 OD1 ASN A 80 3263 5582 5277 -18 -1296 3 O +ATOM 652 ND2 ASN A 80 23.876 5.572 37.626 1.00 34.39 N +ANISOU 652 ND2 ASN A 80 3277 5182 4607 -202 -1375 -175 N +ATOM 653 N THR A 81 25.309 8.232 33.279 1.00 32.61 N +ANISOU 653 N THR A 81 2577 4848 4963 -400 -772 -131 N +ATOM 654 CA THR A 81 25.995 9.192 32.389 1.00 33.13 C +ANISOU 654 CA THR A 81 2476 4898 5211 -505 -662 -81 C +ATOM 655 C THR A 81 25.071 9.611 31.261 1.00 31.02 C +ANISOU 655 C THR A 81 2361 4573 4850 -492 -434 -95 C +ATOM 656 O THR A 81 24.072 8.951 31.031 1.00 28.92 O +ANISOU 656 O THR A 81 2277 4297 4411 -384 -353 -131 O +ATOM 657 CB THR A 81 27.273 8.586 31.797 1.00 34.84 C +ANISOU 657 CB THR A 81 2391 5196 5650 -436 -575 38 C +ATOM 658 OG1 THR A 81 26.956 7.383 31.091 1.00 33.60 O +ANISOU 658 OG1 THR A 81 2282 5061 5422 -242 -388 53 O +ATOM 659 CG2 THR A 81 28.284 8.283 32.883 1.00 36.95 C +ANISOU 659 CG2 THR A 81 2460 5528 6052 -462 -827 84 C +ATOM 660 N GLU A 82 25.424 10.690 30.573 1.00 31.58 N +ANISOU 660 N GLU A 82 2348 4606 5042 -610 -346 -50 N +ATOM 661 CA GLU A 82 24.694 11.145 29.371 1.00 30.46 C +ANISOU 661 CA GLU A 82 2322 4424 4828 -602 -130 -23 C +ATOM 662 C GLU A 82 24.622 10.034 28.327 1.00 29.16 C +ANISOU 662 C GLU A 82 2155 4333 4589 -441 75 17 C +ATOM 663 O GLU A 82 23.565 9.829 27.729 1.00 26.86 O +ANISOU 663 O GLU A 82 2059 4024 4123 -381 176 -8 O +ATOM 664 CB GLU A 82 25.364 12.374 28.762 1.00 32.78 C +ANISOU 664 CB GLU A 82 2475 4675 5302 -752 -59 61 C +ATOM 665 CG GLU A 82 24.905 13.668 29.395 1.00 33.53 C +ANISOU 665 CG GLU A 82 2689 4636 5413 -907 -191 -1 C +ATOM 666 CD GLU A 82 25.981 14.724 29.554 1.00 36.74 C +ANISOU 666 CD GLU A 82 2900 4988 6070 -1098 -270 49 C +ATOM 667 OE1 GLU A 82 25.711 15.706 30.276 1.00 37.72 O +ANISOU 667 OE1 GLU A 82 3129 4984 6217 -1230 -415 -33 O +ATOM 668 OE2 GLU A 82 27.100 14.585 28.982 1.00 39.60 O +ANISOU 668 OE2 GLU A 82 3001 5426 6617 -1120 -184 169 O +ATOM 669 N MET A 83 25.754 9.369 28.102 1.00 30.30 N +ANISOU 669 N MET A 83 2076 4555 4879 -375 135 81 N +ATOM 670 CA AMET A 83 25.798 8.226 27.148 0.50 30.00 C +ANISOU 670 CA AMET A 83 2045 4573 4779 -205 345 96 C +ATOM 671 CA BMET A 83 25.837 8.214 27.198 0.50 30.19 C +ANISOU 671 CA BMET A 83 2061 4598 4811 -205 337 96 C +ATOM 672 C MET A 83 24.821 7.124 27.582 1.00 27.80 C +ANISOU 672 C MET A 83 1975 4270 4315 -83 279 4 C +ATOM 673 O MET A 83 24.079 6.623 26.743 1.00 26.54 O +ANISOU 673 O MET A 83 1979 4103 3999 -7 419 -28 O +ATOM 674 CB AMET A 83 27.210 7.649 26.986 0.50 32.47 C +ANISOU 674 CB AMET A 83 2066 4960 5310 -129 423 177 C +ATOM 675 CB BMET A 83 27.251 7.629 27.223 0.50 32.84 C +ANISOU 675 CB BMET A 83 2101 5004 5370 -135 377 173 C +ATOM 676 CG AMET A 83 28.113 8.451 26.051 0.50 34.61 C +ANISOU 676 CG AMET A 83 2132 5273 5744 -206 611 292 C +ATOM 677 CG BMET A 83 27.459 6.594 26.151 0.50 33.71 C +ANISOU 677 CG BMET A 83 2204 5156 5447 40 636 182 C +ATOM 678 SD AMET A 83 27.793 8.257 24.272 0.50 34.80 S +ANISOU 678 SD AMET A 83 2278 5337 5604 -115 976 319 S +ATOM 679 SD BMET A 83 26.614 7.139 24.665 0.50 33.42 S +ANISOU 679 SD BMET A 83 2383 5118 5197 10 879 176 S +ATOM 680 CE AMET A 83 28.297 6.567 23.968 0.50 35.80 C +ANISOU 680 CE AMET A 83 2350 5511 5739 131 1131 279 C +ATOM 681 CE BMET A 83 27.781 8.351 24.046 0.50 35.84 C +ANISOU 681 CE BMET A 83 2418 5474 5723 -120 1019 330 C +ATOM 682 N GLU A 84 24.799 6.757 28.854 1.00 26.90 N +ANISOU 682 N GLU A 84 1865 4144 4210 -76 64 -29 N +ATOM 683 CA GLU A 84 23.906 5.685 29.333 1.00 24.98 C +ANISOU 683 CA GLU A 84 1806 3874 3811 30 4 -91 C +ATOM 684 C GLU A 84 22.438 6.134 29.282 1.00 22.07 C +ANISOU 684 C GLU A 84 1690 3450 3243 -21 -1 -154 C +ATOM 685 O GLU A 84 21.574 5.317 28.999 1.00 20.42 O +ANISOU 685 O GLU A 84 1636 3218 2903 59 49 -189 O +ATOM 686 CB GLU A 84 24.311 5.224 30.728 1.00 26.06 C +ANISOU 686 CB GLU A 84 1877 4025 3999 46 -221 -82 C +ATOM 687 CG GLU A 84 25.605 4.430 30.719 1.00 28.63 C +ANISOU 687 CG GLU A 84 1954 4398 4523 149 -209 -3 C +ATOM 688 CD GLU A 84 26.142 4.190 32.113 1.00 30.22 C +ANISOU 688 CD GLU A 84 2060 4633 4790 136 -472 36 C +ATOM 689 OE1 GLU A 84 26.328 5.190 32.854 1.00 31.29 O +ANISOU 689 OE1 GLU A 84 2167 4786 4935 -17 -650 25 O +ATOM 690 OE2 GLU A 84 26.333 3.013 32.485 1.00 31.24 O +ANISOU 690 OE2 GLU A 84 2162 4761 4947 276 -511 77 O +ATOM 691 N GLN A 85 22.188 7.419 29.514 1.00 21.19 N +ANISOU 691 N GLN A 85 1608 3309 3134 -155 -58 -161 N +ATOM 692 CA GLN A 85 20.856 7.993 29.308 1.00 19.28 C +ANISOU 692 CA GLN A 85 1570 3011 2745 -194 -32 -196 C +ATOM 693 C GLN A 85 20.442 7.816 27.858 1.00 18.32 C +ANISOU 693 C GLN A 85 1506 2903 2551 -152 158 -164 C +ATOM 694 O GLN A 85 19.297 7.460 27.619 1.00 16.82 O +ANISOU 694 O GLN A 85 1481 2691 2217 -116 174 -190 O +ATOM 695 CB GLN A 85 20.793 9.453 29.763 1.00 19.82 C +ANISOU 695 CB GLN A 85 1647 3018 2865 -333 -109 -208 C +ATOM 696 CG GLN A 85 20.736 9.542 31.284 1.00 20.23 C +ANISOU 696 CG GLN A 85 1747 3050 2890 -368 -310 -279 C +ATOM 697 CD GLN A 85 21.279 10.845 31.831 1.00 21.85 C +ANISOU 697 CD GLN A 85 1900 3196 3202 -517 -415 -308 C +ATOM 698 OE1 GLN A 85 21.142 11.898 31.205 1.00 22.25 O +ANISOU 698 OE1 GLN A 85 1959 3176 3316 -597 -335 -286 O +ATOM 699 NE2 GLN A 85 21.910 10.780 33.000 1.00 23.06 N +ANISOU 699 NE2 GLN A 85 2008 3374 3379 -563 -607 -351 N +ATOM 700 N CYS A 86 21.364 8.036 26.918 1.00 19.16 N +ANISOU 700 N CYS A 86 1477 3050 2750 -161 297 -102 N +ATOM 701 CA CYS A 86 21.080 7.797 25.494 1.00 18.94 C +ANISOU 701 CA CYS A 86 1522 3057 2618 -117 488 -74 C +ATOM 702 C CYS A 86 20.684 6.335 25.266 1.00 18.18 C +ANISOU 702 C CYS A 86 1530 2970 2405 12 524 -141 C +ATOM 703 O CYS A 86 19.677 6.085 24.588 1.00 17.31 O +ANISOU 703 O CYS A 86 1594 2852 2130 25 565 -164 O +ATOM 704 CB CYS A 86 22.245 8.184 24.583 1.00 20.89 C +ANISOU 704 CB CYS A 86 1599 3361 2977 -135 660 9 C +ATOM 705 SG CYS A 86 21.736 8.147 22.846 1.00 21.22 S +ANISOU 705 SG CYS A 86 1787 3452 2822 -107 885 47 S +ATOM 706 N HIS A 87 21.422 5.399 25.870 1.00 18.51 N +ANISOU 706 N HIS A 87 1470 3017 2543 101 488 -164 N +ATOM 707 CA HIS A 87 21.140 3.952 25.748 1.00 18.20 C +ANISOU 707 CA HIS A 87 1526 2952 2434 229 518 -227 C +ATOM 708 C HIS A 87 19.764 3.608 26.318 1.00 16.26 C +ANISOU 708 C HIS A 87 1472 2650 2053 213 387 -274 C +ATOM 709 O HIS A 87 19.017 2.860 25.677 1.00 15.85 O +ANISOU 709 O HIS A 87 1573 2571 1878 253 439 -322 O +ATOM 710 CB HIS A 87 22.222 3.094 26.416 1.00 19.48 C +ANISOU 710 CB HIS A 87 1522 3115 2763 333 487 -215 C +ATOM 711 CG HIS A 87 23.535 3.152 25.712 1.00 21.61 C +ANISOU 711 CG HIS A 87 1589 3440 3180 383 657 -165 C +ATOM 712 ND1 HIS A 87 23.638 3.133 24.340 1.00 22.54 N +ANISOU 712 ND1 HIS A 87 1754 3589 3221 417 889 -177 N +ATOM 713 CD2 HIS A 87 24.795 3.265 26.180 1.00 23.29 C +ANISOU 713 CD2 HIS A 87 1542 3693 3613 401 633 -92 C +ATOM 714 CE1 HIS A 87 24.910 3.204 23.991 1.00 24.63 C +ANISOU 714 CE1 HIS A 87 1794 3907 3656 465 1032 -113 C +ATOM 715 NE2 HIS A 87 25.636 3.288 25.096 1.00 25.14 N +ANISOU 715 NE2 HIS A 87 1652 3977 3921 455 872 -55 N +ATOM 716 N VAL A 88 19.444 4.164 27.487 1.00 15.25 N +ANISOU 716 N VAL A 88 1338 2507 1946 149 226 -261 N +ATOM 717 CA VAL A 88 18.122 3.993 28.106 1.00 13.70 C +ANISOU 717 CA VAL A 88 1303 2268 1635 129 124 -287 C +ATOM 718 C VAL A 88 17.022 4.458 27.142 1.00 12.87 C +ANISOU 718 C VAL A 88 1326 2155 1406 79 190 -285 C +ATOM 719 O VAL A 88 16.083 3.699 26.879 1.00 12.29 O +ANISOU 719 O VAL A 88 1377 2054 1235 103 184 -310 O +ATOM 720 CB VAL A 88 18.045 4.706 29.474 1.00 13.37 C +ANISOU 720 CB VAL A 88 1240 2219 1618 68 -25 -281 C +ATOM 721 CG1 VAL A 88 16.611 4.848 29.944 1.00 12.09 C +ANISOU 721 CG1 VAL A 88 1234 2021 1337 42 -75 -295 C +ATOM 722 CG2 VAL A 88 18.835 3.918 30.512 1.00 14.19 C +ANISOU 722 CG2 VAL A 88 1261 2336 1793 128 -133 -271 C +ATOM 723 N ASP A 89 17.152 5.665 26.608 1.00 13.05 N +ANISOU 723 N ASP A 89 1313 2198 1445 5 241 -244 N +ATOM 724 CA ASP A 89 16.180 6.215 25.651 1.00 12.66 C +ANISOU 724 CA ASP A 89 1369 2150 1289 -41 290 -211 C +ATOM 725 C ASP A 89 16.071 5.325 24.422 1.00 13.19 C +ANISOU 725 C ASP A 89 1519 2249 1241 4 390 -233 C +ATOM 726 O ASP A 89 14.962 5.103 23.964 1.00 12.74 O +ANISOU 726 O ASP A 89 1589 2186 1066 -13 360 -234 O +ATOM 727 CB ASP A 89 16.564 7.637 25.227 1.00 13.30 C +ANISOU 727 CB ASP A 89 1383 2237 1432 -122 342 -139 C +ATOM 728 CG ASP A 89 16.312 8.697 26.304 1.00 12.94 C +ANISOU 728 CG ASP A 89 1318 2128 1471 -185 241 -136 C +ATOM 729 OD1 ASP A 89 15.547 8.437 27.265 1.00 12.12 O +ANISOU 729 OD1 ASP A 89 1281 1990 1333 -165 145 -179 O +ATOM 730 OD2 ASP A 89 16.867 9.808 26.176 1.00 13.86 O +ANISOU 730 OD2 ASP A 89 1360 2220 1684 -257 267 -90 O +ATOM 731 N ALA A 90 17.185 4.812 23.908 1.00 14.41 N +ANISOU 731 N ALA A 90 1606 2437 1432 62 505 -255 N +ATOM 732 CA ALA A 90 17.200 4.051 22.649 1.00 15.47 C +ANISOU 732 CA ALA A 90 1842 2598 1436 110 632 -298 C +ATOM 733 C ALA A 90 16.456 2.723 22.799 1.00 15.13 C +ANISOU 733 C ALA A 90 1934 2494 1320 160 566 -387 C +ATOM 734 O ALA A 90 15.656 2.357 21.939 1.00 15.34 O +ANISOU 734 O ALA A 90 2116 2521 1189 136 571 -422 O +ATOM 735 CB ALA A 90 18.622 3.814 22.177 1.00 17.18 C +ANISOU 735 CB ALA A 90 1937 2857 1733 181 801 -302 C +ATOM 736 N ILE A 91 16.718 2.039 23.906 1.00 14.86 N +ANISOU 736 N ILE A 91 1840 2403 1401 217 489 -412 N +ATOM 737 CA ILE A 91 16.080 0.747 24.210 1.00 14.78 C +ANISOU 737 CA ILE A 91 1941 2310 1362 262 422 -476 C +ATOM 738 C ILE A 91 14.571 0.915 24.364 1.00 13.67 C +ANISOU 738 C ILE A 91 1913 2151 1128 173 300 -455 C +ATOM 739 O ILE A 91 13.819 0.160 23.780 1.00 13.98 O +ANISOU 739 O ILE A 91 2087 2150 1073 157 282 -505 O +ATOM 740 CB ILE A 91 16.682 0.129 25.483 1.00 14.78 C +ANISOU 740 CB ILE A 91 1839 2261 1512 336 352 -464 C +ATOM 741 CG1 ILE A 91 18.142 -0.284 25.262 1.00 16.41 C +ANISOU 741 CG1 ILE A 91 1917 2476 1840 446 471 -477 C +ATOM 742 CG2 ILE A 91 15.849 -1.067 25.937 1.00 14.54 C +ANISOU 742 CG2 ILE A 91 1928 2133 1464 359 267 -496 C +ATOM 743 CD1 ILE A 91 18.362 -1.357 24.199 1.00 17.93 C +ANISOU 743 CD1 ILE A 91 2212 2613 1986 538 618 -572 C +ATOM 744 N VAL A 92 14.158 1.902 25.151 1.00 12.73 N +ANISOU 744 N VAL A 92 1734 2055 1047 116 221 -384 N +ATOM 745 CA VAL A 92 12.741 2.216 25.348 1.00 11.96 C +ANISOU 745 CA VAL A 92 1704 1946 892 46 129 -342 C +ATOM 746 C VAL A 92 12.081 2.547 24.005 1.00 12.62 C +ANISOU 746 C VAL A 92 1874 2068 850 -13 153 -327 C +ATOM 747 O VAL A 92 10.992 2.049 23.732 1.00 12.58 O +ANISOU 747 O VAL A 92 1957 2043 780 -55 79 -326 O +ATOM 748 CB VAL A 92 12.581 3.364 26.365 1.00 11.08 C +ANISOU 748 CB VAL A 92 1514 1846 848 15 80 -282 C +ATOM 749 CG1 VAL A 92 11.168 3.848 26.406 1.00 10.44 C +ANISOU 749 CG1 VAL A 92 1480 1759 728 -37 26 -226 C +ATOM 750 CG2 VAL A 92 13.021 2.899 27.749 1.00 10.90 C +ANISOU 750 CG2 VAL A 92 1444 1796 900 62 22 -296 C +ATOM 751 N ASP A 93 12.730 3.370 23.193 1.00 13.56 N +ANISOU 751 N ASP A 93 1964 2248 938 -25 245 -300 N +ATOM 752 CA ASP A 93 12.207 3.723 21.859 1.00 14.64 C +ANISOU 752 CA ASP A 93 2195 2441 926 -81 267 -266 C +ATOM 753 C ASP A 93 12.119 2.494 20.943 1.00 16.09 C +ANISOU 753 C ASP A 93 2524 2618 971 -67 289 -367 C +ATOM 754 O ASP A 93 11.137 2.393 20.201 1.00 16.51 O +ANISOU 754 O ASP A 93 2688 2692 892 -134 212 -355 O +ATOM 755 CB ASP A 93 13.034 4.821 21.191 1.00 15.44 C +ANISOU 755 CB ASP A 93 2237 2606 1021 -95 383 -198 C +ATOM 756 CG ASP A 93 12.817 6.177 21.829 1.00 14.77 C +ANISOU 756 CG ASP A 93 2055 2505 1051 -138 342 -95 C +ATOM 757 OD1 ASP A 93 13.531 7.148 21.431 1.00 15.62 O +ANISOU 757 OD1 ASP A 93 2097 2640 1195 -162 429 -27 O +ATOM 758 OD2 ASP A 93 11.956 6.264 22.748 1.00 13.79 O +ANISOU 758 OD2 ASP A 93 1920 2330 987 -146 236 -85 O +ATOM 759 N THR A 94 13.117 1.602 20.989 1.00 17.21 N +ANISOU 759 N THR A 94 2665 2724 1148 18 385 -465 N +ATOM 760 CA THR A 94 13.092 0.339 20.215 1.00 18.95 C +ANISOU 760 CA THR A 94 3043 2900 1254 47 421 -593 C +ATOM 761 C THR A 94 11.882 -0.519 20.615 1.00 18.83 C +ANISOU 761 C THR A 94 3118 2798 1239 -5 257 -625 C +ATOM 762 O THR A 94 11.107 -0.942 19.738 1.00 19.88 O +ANISOU 762 O THR A 94 3404 2927 1221 -76 194 -675 O +ATOM 763 CB THR A 94 14.371 -0.476 20.419 1.00 19.94 C +ANISOU 763 CB THR A 94 3123 2973 1479 175 557 -680 C +ATOM 764 OG1 THR A 94 15.489 0.338 20.075 1.00 20.65 O +ANISOU 764 OG1 THR A 94 3096 3150 1599 213 712 -630 O +ATOM 765 CG2 THR A 94 14.400 -1.735 19.541 1.00 21.83 C +ANISOU 765 CG2 THR A 94 3551 3142 1602 219 625 -834 C +ATOM 766 N LEU A 95 11.724 -0.755 21.920 1.00 17.95 N +ANISOU 766 N LEU A 95 2911 2621 1287 17 183 -589 N +ATOM 767 CA LEU A 95 10.569 -1.482 22.459 1.00 17.93 C +ANISOU 767 CA LEU A 95 2957 2537 1316 -38 42 -582 C +ATOM 768 C LEU A 95 9.254 -0.790 22.078 1.00 18.06 C +ANISOU 768 C LEU A 95 2990 2614 1257 -155 -72 -495 C +ATOM 769 O LEU A 95 8.305 -1.480 21.681 1.00 18.73 O +ANISOU 769 O LEU A 95 3168 2656 1289 -234 -177 -520 O +ATOM 770 CB LEU A 95 10.667 -1.599 23.977 1.00 16.75 C +ANISOU 770 CB LEU A 95 2693 2341 1328 7 4 -522 C +ATOM 771 CG LEU A 95 11.807 -2.444 24.545 1.00 17.28 C +ANISOU 771 CG LEU A 95 2727 2336 1501 123 70 -574 C +ATOM 772 CD1 LEU A 95 11.778 -2.392 26.070 1.00 16.28 C +ANISOU 772 CD1 LEU A 95 2498 2194 1491 148 3 -487 C +ATOM 773 CD2 LEU A 95 11.685 -3.875 24.079 1.00 18.69 C +ANISOU 773 CD2 LEU A 95 3043 2387 1672 143 70 -677 C +ATOM 774 N ASP A 96 9.196 0.530 22.207 1.00 17.76 N +ANISOU 774 N ASP A 96 2853 2660 1233 -168 -59 -390 N +ATOM 775 CA ASP A 96 7.942 1.281 22.003 1.00 18.25 C +ANISOU 775 CA ASP A 96 2893 2769 1270 -254 -163 -277 C +ATOM 776 C ASP A 96 7.554 1.314 20.537 1.00 20.25 C +ANISOU 776 C ASP A 96 3263 3085 1344 -327 -205 -283 C +ATOM 777 O ASP A 96 6.359 1.183 20.231 1.00 20.81 O +ANISOU 777 O ASP A 96 3357 3164 1382 -415 -345 -230 O +ATOM 778 CB ASP A 96 8.009 2.707 22.525 1.00 17.37 C +ANISOU 778 CB ASP A 96 2658 2702 1239 -235 -127 -168 C +ATOM 779 CG ASP A 96 6.638 3.318 22.671 1.00 17.36 C +ANISOU 779 CG ASP A 96 2604 2715 1276 -289 -226 -45 C +ATOM 780 OD1 ASP A 96 5.904 2.886 23.570 1.00 17.18 O +ANISOU 780 OD1 ASP A 96 2538 2646 1344 -292 -278 -23 O +ATOM 781 OD2 ASP A 96 6.290 4.220 21.889 1.00 18.13 O +ANISOU 781 OD2 ASP A 96 2695 2869 1324 -324 -243 44 O +ATOM 782 N ASP A 97 8.539 1.457 19.659 1.00 21.79 N +ANISOU 782 N ASP A 97 3527 3329 1421 -295 -88 -340 N +ATOM 783 CA ASP A 97 8.303 1.306 18.213 1.00 24.32 C +ANISOU 783 CA ASP A 97 4007 3716 1516 -359 -113 -373 C +ATOM 784 C ASP A 97 7.583 -0.010 17.941 1.00 25.78 C +ANISOU 784 C ASP A 97 4331 3829 1636 -424 -237 -486 C +ATOM 785 O ASP A 97 6.612 -0.030 17.185 1.00 26.96 O +ANISOU 785 O ASP A 97 4562 4022 1660 -533 -386 -453 O +ATOM 786 CB ASP A 97 9.608 1.332 17.414 1.00 25.59 C +ANISOU 786 CB ASP A 97 4240 3926 1557 -293 77 -450 C +ATOM 787 CG ASP A 97 10.245 2.710 17.346 1.00 25.50 C +ANISOU 787 CG ASP A 97 4111 3995 1580 -269 186 -319 C +ATOM 788 OD1 ASP A 97 11.361 2.790 16.814 1.00 26.58 O +ANISOU 788 OD1 ASP A 97 4264 4174 1658 -214 361 -357 O +ATOM 789 OD2 ASP A 97 9.646 3.707 17.840 1.00 24.89 O +ANISOU 789 OD2 ASP A 97 3919 3928 1607 -302 108 -177 O +ATOM 790 N PHE A 98 8.073 -1.094 18.531 1.00 26.41 N +ANISOU 790 N PHE A 98 4435 3790 1806 -363 -187 -609 N +ATOM 791 CA PHE A 98 7.519 -2.427 18.275 1.00 28.25 C +ANISOU 791 CA PHE A 98 4817 3915 2001 -425 -289 -734 C +ATOM 792 C PHE A 98 6.069 -2.481 18.748 1.00 28.32 C +ANISOU 792 C PHE A 98 4755 3903 2102 -543 -494 -627 C +ATOM 793 O PHE A 98 5.187 -2.807 17.936 1.00 30.00 O +ANISOU 793 O PHE A 98 5075 4128 2196 -669 -649 -646 O +ATOM 794 CB PHE A 98 8.362 -3.512 18.941 1.00 28.51 C +ANISOU 794 CB PHE A 98 4867 3804 2161 -318 -186 -855 C +ATOM 795 CG PHE A 98 7.884 -4.902 18.626 1.00 30.42 C +ANISOU 795 CG PHE A 98 5281 3899 2378 -379 -274 -997 C +ATOM 796 CD1 PHE A 98 7.834 -5.342 17.304 1.00 32.77 C +ANISOU 796 CD1 PHE A 98 5804 4197 2449 -437 -286 -1145 C +ATOM 797 CD2 PHE A 98 7.449 -5.758 19.637 1.00 29.98 C +ANISOU 797 CD2 PHE A 98 5178 3697 2514 -390 -351 -981 C +ATOM 798 CE1 PHE A 98 7.380 -6.616 16.997 1.00 34.63 C +ANISOU 798 CE1 PHE A 98 6219 4272 2663 -509 -381 -1297 C +ATOM 799 CE2 PHE A 98 6.996 -7.030 19.332 1.00 31.90 C +ANISOU 799 CE2 PHE A 98 5583 3778 2756 -462 -439 -1107 C +ATOM 800 CZ PHE A 98 6.965 -7.458 18.010 1.00 34.23 C +ANISOU 800 CZ PHE A 98 6108 4058 2839 -525 -459 -1276 C +ATOM 801 N MET A 99 5.831 -2.128 20.017 1.00 27.00 N +ANISOU 801 N MET A 99 4409 3715 2133 -505 -493 -511 N +ATOM 802 CA MET A 99 4.477 -2.141 20.623 1.00 27.31 C +ANISOU 802 CA MET A 99 4345 3738 2294 -596 -644 -387 C +ATOM 803 C MET A 99 3.490 -1.231 19.868 1.00 28.46 C +ANISOU 803 C MET A 99 4449 4001 2362 -690 -769 -259 C +ATOM 804 O MET A 99 2.302 -1.536 19.831 1.00 29.53 O +ANISOU 804 O MET A 99 4545 4125 2547 -801 -931 -189 O +ATOM 805 CB MET A 99 4.508 -1.715 22.095 1.00 25.53 C +ANISOU 805 CB MET A 99 3949 3496 2254 -516 -577 -284 C +ATOM 806 CG MET A 99 5.340 -2.594 23.016 1.00 25.22 C +ANISOU 806 CG MET A 99 3923 3349 2310 -427 -490 -361 C +ATOM 807 SD MET A 99 5.123 -4.364 22.815 1.00 27.35 S +ANISOU 807 SD MET A 99 4337 3449 2603 -485 -563 -481 S +ATOM 808 CE MET A 99 3.582 -4.595 23.691 1.00 27.00 C +ANISOU 808 CE MET A 99 4173 3372 2712 -594 -693 -322 C +ATOM 809 N SER A 100 3.973 -0.140 19.280 1.00 29.04 N +ANISOU 809 N SER A 100 4518 4182 2334 -650 -699 -211 N +ATOM 810 CA SER A 100 3.145 0.769 18.463 1.00 30.51 C +ANISOU 810 CA SER A 100 4674 4480 2437 -725 -816 -70 C +ATOM 811 C SER A 100 2.676 0.162 17.134 1.00 33.10 C +ANISOU 811 C SER A 100 5177 4849 2549 -852 -973 -133 C +ATOM 812 O SER A 100 1.669 0.628 16.630 1.00 33.92 O +ANISOU 812 O SER A 100 5233 5031 2624 -943 -1140 2 O +ATOM 813 CB SER A 100 3.860 2.079 18.216 1.00 30.00 C +ANISOU 813 CB SER A 100 4568 4498 2332 -648 -689 9 C +ATOM 814 OG SER A 100 3.839 2.852 19.405 1.00 28.75 O +ANISOU 814 OG SER A 100 4236 4307 2379 -571 -614 102 O +ATOM 815 N CYS A 101 3.380 -0.830 16.583 1.00 34.82 N +ANISOU 815 N CYS A 101 5594 5014 2619 -856 -925 -334 N +ATOM 816 CA CYS A 101 2.971 -1.480 15.315 1.00 38.18 C +ANISOU 816 CA CYS A 101 6234 5467 2806 -985 -1076 -434 C +ATOM 817 C CYS A 101 1.625 -2.200 15.447 1.00 39.56 C +ANISOU 817 C CYS A 101 6375 5581 3071 -1141 -1328 -404 C +ATOM 818 O CYS A 101 0.907 -2.285 14.456 1.00 42.02 O +ANISOU 818 O CYS A 101 6787 5963 3215 -1280 -1529 -394 O +ATOM 819 CB CYS A 101 4.022 -2.470 14.814 1.00 39.53 C +ANISOU 819 CB CYS A 101 6635 5559 2824 -936 -939 -683 C +ATOM 820 SG CYS A 101 5.575 -1.692 14.304 1.00 39.97 S +ANISOU 820 SG CYS A 101 6741 5713 2730 -782 -650 -714 S +ATOM 821 N PHE A 102 1.296 -2.687 16.644 1.00 38.78 N +ANISOU 821 N PHE A 102 6135 5366 3232 -1124 -1321 -376 N +ATOM 822 CA PHE A 102 0.065 -3.465 16.898 1.00 40.29 C +ANISOU 822 CA PHE A 102 6268 5480 3557 -1276 -1533 -336 C +ATOM 823 C PHE A 102 -1.173 -2.592 16.726 1.00 41.04 C +ANISOU 823 C PHE A 102 6177 5702 3713 -1364 -1715 -103 C +ATOM 824 O PHE A 102 -1.238 -1.494 17.282 1.00 38.94 O +ANISOU 824 O PHE A 102 5725 5509 3560 -1264 -1623 64 O +ATOM 825 CB PHE A 102 0.072 -4.071 18.299 1.00 38.84 C +ANISOU 825 CB PHE A 102 5961 5157 3637 -1219 -1443 -321 C +ATOM 826 CG PHE A 102 1.086 -5.160 18.467 1.00 39.49 C +ANISOU 826 CG PHE A 102 6216 5085 3702 -1152 -1317 -531 C +ATOM 827 CD1 PHE A 102 2.374 -4.873 18.901 1.00 37.96 C +ANISOU 827 CD1 PHE A 102 6028 4889 3504 -972 -1087 -586 C +ATOM 828 CD2 PHE A 102 0.761 -6.475 18.173 1.00 41.69 C +ANISOU 828 CD2 PHE A 102 6645 5209 3986 -1271 -1436 -669 C +ATOM 829 CE1 PHE A 102 3.310 -5.883 19.058 1.00 38.53 C +ANISOU 829 CE1 PHE A 102 6233 4816 3589 -893 -971 -759 C +ATOM 830 CE2 PHE A 102 1.698 -7.483 18.327 1.00 42.24 C +ANISOU 830 CE2 PHE A 102 6871 5111 4064 -1190 -1309 -855 C +ATOM 831 CZ PHE A 102 2.972 -7.186 18.769 1.00 40.45 C +ANISOU 831 CZ PHE A 102 6631 4893 3843 -992 -1073 -893 C +ATOM 832 N PRO A 103 -2.166 -3.058 15.933 1.00 43.89 N +ANISOU 832 N PRO A 103 6586 6083 4005 -1554 -1982 -90 N +ATOM 833 CA PRO A 103 -3.380 -2.279 15.694 1.00 45.07 C +ANISOU 833 CA PRO A 103 6537 6358 4228 -1640 -2181 150 C +ATOM 834 C PRO A 103 -4.360 -2.373 16.869 1.00 45.05 C +ANISOU 834 C PRO A 103 6252 6298 4567 -1657 -2205 320 C +ATOM 835 O PRO A 103 -5.393 -3.036 16.785 1.00 46.32 O +ANISOU 835 O PRO A 103 6339 6426 4834 -1826 -2421 372 O +ATOM 836 CB PRO A 103 -3.930 -2.898 14.413 1.00 48.30 C +ANISOU 836 CB PRO A 103 7129 6804 4419 -1847 -2467 70 C +ATOM 837 CG PRO A 103 -3.500 -4.327 14.482 1.00 49.04 C +ANISOU 837 CG PRO A 103 7433 6716 4483 -1908 -2448 -190 C +ATOM 838 CD PRO A 103 -2.128 -4.281 15.112 1.00 46.67 C +ANISOU 838 CD PRO A 103 7198 6346 4187 -1694 -2117 -310 C +ATOM 839 N TRP A 104 -4.012 -1.675 17.947 1.00 43.34 N +ANISOU 839 N TRP A 104 5881 6075 4511 -1483 -1976 406 N +ATOM 840 CA TRP A 104 -4.746 -1.723 19.224 1.00 43.46 C +ANISOU 840 CA TRP A 104 5651 6036 4825 -1456 -1918 551 C +ATOM 841 C TRP A 104 -6.197 -1.263 19.062 1.00 46.47 C +ANISOU 841 C TRP A 104 5785 6503 5366 -1551 -2108 794 C +ATOM 842 O TRP A 104 -7.077 -1.794 19.750 1.00 47.06 O +ANISOU 842 O TRP A 104 5686 6524 5668 -1622 -2152 894 O +ATOM 843 CB TRP A 104 -4.047 -0.858 20.272 1.00 40.56 C +ANISOU 843 CB TRP A 104 5202 5669 4539 -1247 -1644 585 C +ATOM 844 CG TRP A 104 -2.649 -1.302 20.593 1.00 38.80 C +ANISOU 844 CG TRP A 104 5165 5366 4210 -1148 -1464 381 C +ATOM 845 CD1 TRP A 104 -1.489 -0.706 20.198 1.00 37.38 C +ANISOU 845 CD1 TRP A 104 5108 5227 3867 -1043 -1337 287 C +ATOM 846 CD2 TRP A 104 -2.268 -2.437 21.381 1.00 38.09 C +ANISOU 846 CD2 TRP A 104 5137 5141 4194 -1142 -1391 269 C +ATOM 847 NE1 TRP A 104 -0.409 -1.398 20.675 1.00 36.23 N +ANISOU 847 NE1 TRP A 104 5081 4987 3695 -969 -1196 122 N +ATOM 848 CE2 TRP A 104 -0.853 -2.458 21.417 1.00 36.67 C +ANISOU 848 CE2 TRP A 104 5109 4931 3893 -1020 -1229 110 C +ATOM 849 CE3 TRP A 104 -2.977 -3.435 22.062 1.00 38.65 C +ANISOU 849 CE3 TRP A 104 5140 5108 4435 -1228 -1446 307 C +ATOM 850 CZ2 TRP A 104 -0.138 -3.440 22.108 1.00 36.02 C +ANISOU 850 CZ2 TRP A 104 5109 4720 3856 -971 -1132 -6 C +ATOM 851 CZ3 TRP A 104 -2.266 -4.417 22.741 1.00 38.08 C +ANISOU 851 CZ3 TRP A 104 5170 4900 4397 -1186 -1345 190 C +ATOM 852 CH2 TRP A 104 -0.862 -4.407 22.766 1.00 36.69 C +ANISOU 852 CH2 TRP A 104 5142 4698 4099 -1051 -1195 37 C +ATOM 853 N ALA A 105 -6.425 -0.287 18.180 1.00 49.02 N +ANISOU 853 N ALA A 105 6081 6957 5586 -1548 -2210 907 N +ATOM 854 CA ALA A 105 -7.738 0.365 17.994 1.00 51.93 C +ANISOU 854 CA ALA A 105 6184 7422 6124 -1601 -2381 1174 C +ATOM 855 C ALA A 105 -8.513 -0.164 16.772 1.00 56.50 C +ANISOU 855 C ALA A 105 6808 8069 6589 -1829 -2739 1202 C +ATOM 856 O ALA A 105 -9.501 0.475 16.387 1.00 58.19 O +ANISOU 856 O ALA A 105 6814 8389 6905 -1873 -2916 1437 O +ATOM 857 CB ALA A 105 -7.544 1.866 17.895 1.00 50.67 C +ANISOU 857 CB ALA A 105 5940 7350 5959 -1437 -2269 1319 C +ATOM 858 N GLU A 106 -8.103 -1.301 16.198 1.00 59.30 N +ANISOU 858 N GLU A 106 7424 8357 6749 -1970 -2849 971 N +ATOM 859 CA GLU A 106 -8.698 -1.848 14.953 1.00 64.29 C +ANISOU 859 CA GLU A 106 8172 9047 7207 -2203 -3202 942 C +ATOM 860 C GLU A 106 -10.050 -2.519 15.238 1.00 67.82 C +ANISOU 860 C GLU A 106 8380 9458 7928 -2396 -3439 1081 C +ATOM 861 O GLU A 106 -10.146 -3.336 16.166 1.00 67.36 O +ANISOU 861 O GLU A 106 8260 9256 8076 -2416 -3339 1031 O +ATOM 862 CB GLU A 106 -7.725 -2.830 14.285 1.00 64.79 C +ANISOU 862 CB GLU A 106 8625 9025 6965 -2271 -3199 614 C +ATOM 863 CG GLU A 106 -8.234 -3.511 13.019 1.00 69.00 C +ANISOU 863 CG GLU A 106 9347 9596 7273 -2520 -3554 521 C +ATOM 864 CD GLU A 106 -8.605 -2.556 11.895 1.00 71.12 C +ANISOU 864 CD GLU A 106 9618 10076 7325 -2563 -3762 681 C +ATOM 865 OE1 GLU A 106 -8.038 -1.442 11.837 1.00 69.91 O +ANISOU 865 OE1 GLU A 106 9447 10023 7093 -2379 -3579 779 O +ATOM 866 OE2 GLU A 106 -9.459 -2.933 11.069 1.00 73.75 O +ANISOU 866 OE2 GLU A 106 9976 10472 7572 -2789 -4121 716 O +ATOM 867 N LYS A 107 -11.058 -2.194 14.427 1.00 72.43 N +ANISOU 867 N LYS A 107 8832 10173 8514 -2541 -3756 1266 N +ATOM 868 CA LYS A 107 -12.425 -2.731 14.579 1.00 76.27 C +ANISOU 868 CA LYS A 107 9044 10651 9281 -2744 -4021 1439 C +ATOM 869 C LYS A 107 -12.517 -4.174 14.070 1.00 80.02 C +ANISOU 869 C LYS A 107 9746 11007 9651 -3010 -4260 1211 C +ATOM 870 O LYS A 107 -12.948 -5.055 14.828 1.00 80.95 O +ANISOU 870 O LYS A 107 9747 10981 10028 -3106 -4249 1207 O +ATOM 871 CB LYS A 107 -13.430 -1.840 13.847 1.00 78.80 C +ANISOU 871 CB LYS A 107 9132 11162 9647 -2803 -4299 1732 C +ATOM 872 N LYS A 108 -12.124 -4.404 12.816 1.00 83.42 N +ANISOU 872 N LYS A 108 10504 11487 9704 -3128 -4464 1027 N +ATOM 873 CA LYS A 108 -12.233 -5.730 12.166 1.00 87.28 C +ANISOU 873 CA LYS A 108 11255 11856 10051 -3396 -4723 782 C +ATOM 874 C LYS A 108 -11.266 -6.731 12.811 1.00 86.41 C +ANISOU 874 C LYS A 108 11380 11509 9941 -3328 -4452 491 C +ATOM 875 O LYS A 108 -10.049 -6.580 12.650 1.00 85.55 O +ANISOU 875 O LYS A 108 11542 11384 9579 -3154 -4207 293 O +ATOM 876 CB LYS A 108 -11.951 -5.613 10.666 1.00 89.60 C +ANISOU 876 CB LYS A 108 11880 12277 9886 -3503 -4963 642 C +ATOM 877 N GLN A 109 -11.806 -7.735 13.510 1.00 88.15 N +ANISOU 877 N GLN A 109 11488 11550 10454 -3466 -4499 486 N +ATOM 878 CA GLN A 109 -11.006 -8.735 14.260 1.00 87.08 C +ANISOU 878 CA GLN A 109 11530 11169 10387 -3402 -4251 263 C +ATOM 879 C GLN A 109 -10.249 -9.718 13.350 1.00 89.05 C +ANISOU 879 C GLN A 109 12242 11273 10318 -3504 -4329 -113 C +ATOM 880 O GLN A 109 -9.325 -10.389 13.840 1.00 86.94 O +ANISOU 880 O GLN A 109 12164 10816 10053 -3387 -4080 -315 O +ATOM 881 CB GLN A 109 -11.900 -9.517 15.228 1.00 87.94 C +ANISOU 881 CB GLN A 109 11374 11126 10911 -3540 -4296 405 C +ATOM 882 N ASP A 110 -10.636 -9.819 12.073 1.00 92.56 N +ANISOU 882 N ASP A 110 12869 11802 10498 -3711 -4666 -203 N +ATOM 883 CA ASP A 110 -9.956 -10.688 11.086 1.00 94.69 C +ANISOU 883 CA ASP A 110 13614 11948 10414 -3809 -4744 -582 C +ATOM 884 C ASP A 110 -8.583 -10.111 10.728 1.00 91.81 C +ANISOU 884 C ASP A 110 13509 11663 9710 -3540 -4429 -743 C +ATOM 885 O ASP A 110 -7.570 -10.810 10.874 1.00 90.40 O +ANISOU 885 O ASP A 110 13592 11300 9455 -3429 -4191 -1010 O +ATOM 886 CB ASP A 110 -10.812 -10.863 9.826 1.00 98.83 C +ANISOU 886 CB ASP A 110 14260 12570 10718 -4115 -5211 -617 C +ATOM 887 N VAL A 111 -8.562 -8.859 10.274 1.00 90.75 N +ANISOU 887 N VAL A 111 13286 11793 9401 -3438 -4426 -566 N +ATOM 888 CA VAL A 111 -7.314 -8.158 9.882 1.00 89.44 C +ANISOU 888 CA VAL A 111 13326 11732 8923 -3196 -4135 -669 C +ATOM 889 C VAL A 111 -6.468 -7.846 11.132 1.00 85.17 C +ANISOU 889 C VAL A 111 12627 11115 8619 -2914 -3718 -619 C +ATOM 890 O VAL A 111 -5.234 -7.779 11.034 1.00 82.94 O +ANISOU 890 O VAL A 111 12550 10808 8153 -2726 -3433 -792 O +ATOM 891 CB VAL A 111 -7.616 -6.888 9.049 1.00 90.51 C +ANISOU 891 CB VAL A 111 13397 12160 8832 -3187 -4272 -455 C +ATOM 892 CG1 VAL A 111 -6.353 -6.096 8.731 1.00 88.64 C +ANISOU 892 CG1 VAL A 111 13328 12028 8320 -2942 -3950 -516 C +ATOM 893 CG2 VAL A 111 -8.330 -7.253 7.752 1.00 95.34 C +ANISOU 893 CG2 VAL A 111 14218 12858 9148 -3468 -4696 -529 C +ATOM 894 N LYS A 112 -7.118 -7.679 12.284 1.00 83.45 N +ANISOU 894 N LYS A 112 12049 10861 8794 -2890 -3685 -386 N +ATOM 895 CA LYS A 112 -6.429 -7.446 13.567 1.00 80.23 C +ANISOU 895 CA LYS A 112 11489 10379 8613 -2648 -3327 -333 C +ATOM 896 C LYS A 112 -5.637 -8.685 14.007 1.00 80.15 C +ANISOU 896 C LYS A 112 11690 10113 8647 -2613 -3163 -592 C +ATOM 897 O LYS A 112 -4.453 -8.555 14.352 1.00 76.65 O +ANISOU 897 O LYS A 112 11343 9635 8143 -2395 -2863 -698 O +ATOM 898 CB LYS A 112 -7.444 -7.047 14.640 1.00 79.24 C +ANISOU 898 CB LYS A 112 10953 10280 8871 -2653 -3348 -27 C +ATOM 899 CG LYS A 112 -6.838 -6.687 15.988 1.00 75.55 C +ANISOU 899 CG LYS A 112 10328 9766 8609 -2414 -3000 47 C +ATOM 900 CD LYS A 112 -7.860 -6.051 16.902 1.00 74.68 C +ANISOU 900 CD LYS A 112 9827 9728 8817 -2396 -2999 358 C +ATOM 901 CE LYS A 112 -7.422 -6.061 18.352 1.00 71.96 C +ANISOU 901 CE LYS A 112 9361 9295 8685 -2215 -2693 403 C +ATOM 902 NZ LYS A 112 -8.456 -5.450 19.224 1.00 71.96 N +ANISOU 902 NZ LYS A 112 8996 9367 8976 -2192 -2667 694 N +ATOM 903 N GLU A 113 -6.279 -9.854 14.006 1.00 82.27 N +ANISOU 903 N GLU A 113 12015 10200 9043 -2824 -3362 -679 N +ATOM 904 CA GLU A 113 -5.621 -11.115 14.411 1.00 82.64 C +ANISOU 904 CA GLU A 113 12264 9967 9168 -2803 -3229 -912 C +ATOM 905 C GLU A 113 -4.488 -11.471 13.441 1.00 83.05 C +ANISOU 905 C GLU A 113 12720 9966 8866 -2727 -3125 -1240 C +ATOM 906 O GLU A 113 -3.433 -11.939 13.893 1.00 81.59 O +ANISOU 906 O GLU A 113 12657 9631 8712 -2546 -2854 -1388 O +ATOM 907 CB GLU A 113 -6.631 -12.263 14.505 1.00 86.12 C +ANISOU 907 CB GLU A 113 12686 10209 9824 -3077 -3494 -927 C +ATOM 908 CG GLU A 113 -6.060 -13.521 15.147 1.00 86.71 C +ANISOU 908 CG GLU A 113 12910 9968 10065 -3042 -3343 -1100 C +ATOM 909 CD GLU A 113 -7.092 -14.590 15.470 1.00 89.96 C +ANISOU 909 CD GLU A 113 13245 10166 10768 -3308 -3572 -1055 C +ATOM 910 OE1 GLU A 113 -8.130 -14.657 14.775 1.00 93.24 O +ANISOU 910 OE1 GLU A 113 13624 10636 11165 -3575 -3912 -1016 O +ATOM 911 OE2 GLU A 113 -6.854 -15.370 16.416 1.00 89.32 O +ANISOU 911 OE2 GLU A 113 13136 9861 10939 -3256 -3421 -1046 O +ATOM 912 N GLN A 114 -4.713 -11.250 12.143 1.00 84.58 N +ANISOU 912 N GLN A 114 13113 10290 8734 -2857 -3331 -1338 N +ATOM 913 CA GLN A 114 -3.713 -11.496 11.079 1.00 85.49 C +ANISOU 913 CA GLN A 114 13630 10393 8458 -2793 -3228 -1645 C +ATOM 914 C GLN A 114 -2.430 -10.699 11.344 1.00 80.52 C +ANISOU 914 C GLN A 114 12984 9867 7741 -2484 -2847 -1631 C +ATOM 915 O GLN A 114 -1.333 -11.265 11.247 1.00 80.91 O +ANISOU 915 O GLN A 114 13262 9781 7698 -2339 -2606 -1868 O +ATOM 916 CB GLN A 114 -4.304 -11.125 9.712 1.00 89.41 C +ANISOU 916 CB GLN A 114 14292 11081 8598 -2985 -3529 -1673 C +ATOM 917 CG GLN A 114 -3.381 -11.337 8.515 1.00 92.23 C +ANISOU 917 CG GLN A 114 15087 11457 8499 -2937 -3430 -1982 C +ATOM 918 CD GLN A 114 -3.107 -12.796 8.217 1.00 96.05 C +ANISOU 918 CD GLN A 114 15920 11640 8932 -3026 -3445 -2348 C +ATOM 919 OE1 GLN A 114 -1.960 -13.241 8.252 1.00 96.39 O +ANISOU 919 OE1 GLN A 114 16168 11545 8910 -2829 -3129 -2570 O +ATOM 920 NE2 GLN A 114 -4.158 -13.550 7.911 1.00 99.11 N +ANISOU 920 NE2 GLN A 114 16375 11914 9367 -3325 -3814 -2410 N +ATOM 921 N MET A 115 -2.570 -9.413 11.665 1.00 75.82 N +ANISOU 921 N MET A 115 12116 9497 7194 -2387 -2795 -1356 N +ATOM 922 CA MET A 115 -1.415 -8.518 11.891 1.00 71.59 C +ANISOU 922 CA MET A 115 11539 9074 6587 -2122 -2464 -1315 C +ATOM 923 C MET A 115 -0.727 -8.852 13.226 1.00 66.47 C +ANISOU 923 C MET A 115 10749 8265 6242 -1939 -2200 -1307 C +ATOM 924 O MET A 115 0.507 -8.925 13.260 1.00 65.00 O +ANISOU 924 O MET A 115 10679 8036 5981 -1750 -1928 -1444 O +ATOM 925 CB MET A 115 -1.836 -7.045 11.841 1.00 70.10 C +ANISOU 925 CB MET A 115 11111 9142 6381 -2091 -2508 -1024 C +ATOM 926 CG MET A 115 -0.696 -6.103 11.491 1.00 68.98 C +ANISOU 926 CG MET A 115 11030 9143 6035 -1891 -2243 -1023 C +ATOM 927 N PHE A 116 -1.504 -9.093 14.284 1.00 63.15 N +ANISOU 927 N PHE A 116 10084 7758 6151 -1996 -2279 -1145 N +ATOM 928 CA PHE A 116 -0.965 -9.558 15.580 1.00 60.27 C +ANISOU 928 CA PHE A 116 9606 7232 6062 -1850 -2068 -1128 C +ATOM 929 C PHE A 116 -0.096 -10.804 15.397 1.00 61.75 C +ANISOU 929 C PHE A 116 10070 7181 6209 -1801 -1954 -1411 C +ATOM 930 O PHE A 116 1.036 -10.841 15.898 1.00 59.21 O +ANISOU 930 O PHE A 116 9759 6807 5930 -1588 -1691 -1466 O +ATOM 931 CB PHE A 116 -2.083 -9.827 16.593 1.00 59.40 C +ANISOU 931 CB PHE A 116 9238 7052 6276 -1964 -2197 -924 C +ATOM 932 CG PHE A 116 -2.398 -8.652 17.484 1.00 56.24 C +ANISOU 932 CG PHE A 116 8518 6819 6029 -1862 -2112 -647 C +ATOM 933 CD1 PHE A 116 -2.913 -7.476 16.955 1.00 55.82 C +ANISOU 933 CD1 PHE A 116 8348 6987 5874 -1886 -2207 -494 C +ATOM 934 CD2 PHE A 116 -2.173 -8.718 18.857 1.00 54.07 C +ANISOU 934 CD2 PHE A 116 8075 6475 5994 -1736 -1935 -538 C +ATOM 935 CE1 PHE A 116 -3.200 -6.392 17.775 1.00 53.60 C +ANISOU 935 CE1 PHE A 116 7788 6830 5747 -1780 -2112 -256 C +ATOM 936 CE2 PHE A 116 -2.463 -7.636 19.681 1.00 51.49 C +ANISOU 936 CE2 PHE A 116 7485 6290 5787 -1640 -1846 -310 C +ATOM 937 CZ PHE A 116 -2.978 -6.473 19.140 1.00 51.35 C +ANISOU 937 CZ PHE A 116 7355 6470 5686 -1658 -1927 -178 C +ATOM 938 N ASN A 117 -0.614 -11.801 14.675 1.00 65.31 N +ANISOU 938 N ASN A 117 10741 7483 6589 -1995 -2155 -1589 N +ATOM 939 CA ASN A 117 0.123 -13.053 14.406 1.00 67.34 C +ANISOU 939 CA ASN A 117 11295 7477 6814 -1957 -2058 -1883 C +ATOM 940 C ASN A 117 1.333 -12.795 13.501 1.00 67.77 C +ANISOU 940 C ASN A 117 11591 7605 6553 -1788 -1841 -2091 C +ATOM 941 O ASN A 117 2.416 -13.317 13.786 1.00 67.02 O +ANISOU 941 O ASN A 117 11586 7362 6514 -1596 -1590 -2226 O +ATOM 942 CB ASN A 117 -0.806 -14.135 13.836 1.00 71.78 C +ANISOU 942 CB ASN A 117 12044 7849 7379 -2231 -2348 -2031 C +ATOM 943 CG ASN A 117 -1.757 -14.705 14.881 1.00 71.77 C +ANISOU 943 CG ASN A 117 11816 7695 7756 -2368 -2488 -1849 C +ATOM 944 OD1 ASN A 117 -1.561 -14.524 16.089 1.00 69.57 O +ANISOU 944 OD1 ASN A 117 11297 7405 7729 -2229 -2326 -1658 O +ATOM 945 ND2 ASN A 117 -2.793 -15.399 14.428 1.00 74.85 N +ANISOU 945 ND2 ASN A 117 12283 7970 8183 -2651 -2792 -1902 N +ATOM 946 N GLU A 118 1.155 -11.993 12.450 1.00 68.79 N +ANISOU 946 N GLU A 118 11806 7964 6366 -1852 -1929 -2092 N +ATOM 947 CA GLU A 118 2.270 -11.520 11.592 1.00 69.64 C +ANISOU 947 CA GLU A 118 12103 8198 6157 -1690 -1698 -2230 C +ATOM 948 C GLU A 118 3.406 -10.942 12.462 1.00 65.68 C +ANISOU 948 C GLU A 118 11399 7740 5814 -1416 -1370 -2120 C +ATOM 949 O GLU A 118 4.559 -11.404 12.352 1.00 66.13 O +ANISOU 949 O GLU A 118 11596 7694 5835 -1237 -1110 -2299 O +ATOM 950 CB GLU A 118 1.732 -10.522 10.550 1.00 71.59 C +ANISOU 950 CB GLU A 118 12390 8725 6085 -1810 -1867 -2138 C +ATOM 951 CG GLU A 118 2.747 -9.566 9.925 1.00 72.00 C +ANISOU 951 CG GLU A 118 12502 8986 5868 -1636 -1618 -2130 C +ATOM 952 CD GLU A 118 3.893 -10.241 9.191 1.00 74.63 C +ANISOU 952 CD GLU A 118 13163 9223 5968 -1508 -1364 -2438 C +ATOM 953 OE1 GLU A 118 3.633 -11.195 8.427 1.00 77.66 O +ANISOU 953 OE1 GLU A 118 13866 9476 6166 -1633 -1483 -2696 O +ATOM 954 OE2 GLU A 118 5.052 -9.803 9.391 1.00 73.86 O +ANISOU 954 OE2 GLU A 118 12998 9178 5886 -1281 -1043 -2421 O +ATOM 955 N LEU A 119 3.079 -9.984 13.332 1.00 61.85 N +ANISOU 955 N LEU A 119 10588 7394 5515 -1385 -1384 -1836 N +ATOM 956 CA LEU A 119 4.085 -9.295 14.179 1.00 58.03 C +ANISOU 956 CA LEU A 119 9900 6974 5172 -1155 -1116 -1717 C +ATOM 957 C LEU A 119 4.704 -10.238 15.211 1.00 56.14 C +ANISOU 957 C LEU A 119 9620 6504 5204 -1027 -973 -1777 C +ATOM 958 O LEU A 119 5.922 -10.190 15.412 1.00 54.90 O +ANISOU 958 O LEU A 119 9455 6334 5070 -824 -721 -1830 O +ATOM 959 CB LEU A 119 3.464 -8.084 14.887 1.00 55.67 C +ANISOU 959 CB LEU A 119 9291 6852 5007 -1171 -1188 -1419 C +ATOM 960 CG LEU A 119 3.064 -6.911 13.988 1.00 56.34 C +ANISOU 960 CG LEU A 119 9365 7179 4860 -1240 -1280 -1303 C +ATOM 961 CD1 LEU A 119 2.183 -5.931 14.743 1.00 54.39 C +ANISOU 961 CD1 LEU A 119 8818 7045 4803 -1277 -1389 -1019 C +ATOM 962 CD2 LEU A 119 4.283 -6.203 13.415 1.00 56.35 C +ANISOU 962 CD2 LEU A 119 9439 7305 4665 -1083 -1033 -1346 C +ATOM 963 N LEU A 120 3.881 -11.061 15.856 1.00 55.70 N +ANISOU 963 N LEU A 120 9523 6276 5364 -1144 -1134 -1746 N +ATOM 964 CA LEU A 120 4.361 -12.031 16.860 1.00 55.06 C +ANISOU 964 CA LEU A 120 9410 5959 5550 -1037 -1025 -1773 C +ATOM 965 C LEU A 120 5.155 -13.186 16.236 1.00 57.98 C +ANISOU 965 C LEU A 120 10070 6103 5856 -962 -906 -2062 C +ATOM 966 O LEU A 120 6.042 -13.725 16.916 1.00 57.58 O +ANISOU 966 O LEU A 120 9988 5904 5985 -782 -725 -2085 O +ATOM 967 CB LEU A 120 3.182 -12.568 17.668 1.00 54.97 C +ANISOU 967 CB LEU A 120 9276 5828 5780 -1202 -1228 -1635 C +ATOM 968 CG LEU A 120 2.508 -11.552 18.588 1.00 52.68 C +ANISOU 968 CG LEU A 120 8672 5721 5621 -1222 -1279 -1342 C +ATOM 969 CD1 LEU A 120 1.125 -12.028 18.986 1.00 53.70 C +ANISOU 969 CD1 LEU A 120 8704 5770 5928 -1435 -1505 -1217 C +ATOM 970 CD2 LEU A 120 3.351 -11.264 19.825 1.00 50.20 C +ANISOU 970 CD2 LEU A 120 8183 5416 5472 -1015 -1074 -1220 C +ATOM 971 N THR A 121 4.848 -13.559 14.988 1.00 60.88 N +ANISOU 971 N THR A 121 10716 6440 5973 -1091 -1007 -2274 N +ATOM 972 CA THR A 121 5.502 -14.687 14.296 1.00 63.84 C +ANISOU 972 CA THR A 121 11412 6579 6263 -1031 -894 -2586 C +ATOM 973 C THR A 121 6.856 -14.271 13.742 1.00 64.15 C +ANISOU 973 C THR A 121 11528 6723 6120 -796 -585 -2696 C +ATOM 974 O THR A 121 7.864 -14.884 14.100 1.00 64.18 O +ANISOU 974 O THR A 121 11552 6561 6273 -591 -357 -2784 O +ATOM 975 CB THR A 121 4.636 -15.237 13.147 1.00 67.45 C +ANISOU 975 CB THR A 121 12170 6968 6488 -1274 -1131 -2794 C +ATOM 976 OG1 THR A 121 3.403 -15.695 13.709 1.00 67.18 O +ANISOU 976 OG1 THR A 121 12033 6817 6673 -1498 -1414 -2677 O +ATOM 977 CG2 THR A 121 5.316 -16.382 12.395 1.00 70.88 C +ANISOU 977 CG2 THR A 121 12975 7144 6812 -1205 -995 -3149 C +ATOM 978 N TYR A 122 6.869 -13.278 12.858 1.00 64.58 N +ANISOU 978 N TYR A 122 11623 7044 5869 -828 -577 -2680 N +ATOM 979 CA TYR A 122 8.093 -12.897 12.130 1.00 66.27 C +ANISOU 979 CA TYR A 122 11940 7369 5869 -634 -278 -2793 C +ATOM 980 C TYR A 122 8.940 -11.913 12.935 1.00 62.46 C +ANISOU 980 C TYR A 122 11135 7050 5547 -447 -82 -2565 C +ATOM 981 O TYR A 122 10.135 -12.154 13.154 1.00 62.77 O +ANISOU 981 O TYR A 122 11139 7023 5688 -225 189 -2622 O +ATOM 982 CB TYR A 122 7.748 -12.332 10.750 1.00 69.19 C +ANISOU 982 CB TYR A 122 12531 7944 5811 -762 -353 -2877 C +ATOM 983 CG TYR A 122 7.189 -13.364 9.800 1.00 74.24 C +ANISOU 983 CG TYR A 122 13553 8419 6235 -923 -506 -3167 C +ATOM 984 CD1 TYR A 122 8.031 -14.174 9.043 1.00 77.93 C +ANISOU 984 CD1 TYR A 122 14339 8736 6533 -798 -275 -3480 C +ATOM 985 CD2 TYR A 122 5.813 -13.542 9.665 1.00 75.51 C +ANISOU 985 CD2 TYR A 122 13754 8564 6369 -1203 -882 -3134 C +ATOM 986 CE1 TYR A 122 7.520 -15.123 8.168 1.00 82.38 C +ANISOU 986 CE1 TYR A 122 15287 9130 6881 -954 -420 -3776 C +ATOM 987 CE2 TYR A 122 5.291 -14.487 8.793 1.00 79.73 C +ANISOU 987 CE2 TYR A 122 14647 8940 6704 -1377 -1054 -3411 C +ATOM 988 CZ TYR A 122 6.146 -15.279 8.045 1.00 83.23 C +ANISOU 988 CZ TYR A 122 15440 9225 6958 -1256 -826 -3744 C +ATOM 989 OH TYR A 122 5.632 -16.218 7.187 1.00 87.35 O +ANISOU 989 OH TYR A 122 16347 9572 7269 -1436 -1000 -4045 O +ATOM 990 N ASN A 123 8.327 -10.828 13.388 1.00 59.13 N +ANISOU 990 N ASN A 123 10475 6827 5163 -534 -222 -2310 N +ATOM 991 CA ASN A 123 9.081 -9.665 13.893 1.00 56.28 C +ANISOU 991 CA ASN A 123 9851 6657 4875 -394 -57 -2111 C +ATOM 992 C ASN A 123 9.528 -9.828 15.345 1.00 53.00 C +ANISOU 992 C ASN A 123 9181 6140 4815 -266 6 -1982 C +ATOM 993 O ASN A 123 10.645 -9.426 15.665 1.00 52.10 O +ANISOU 993 O ASN A 123 8929 6083 4780 -90 220 -1934 O +ATOM 994 CB ASN A 123 8.275 -8.382 13.702 1.00 55.18 C +ANISOU 994 CB ASN A 123 9587 6758 4618 -529 -218 -1904 C +ATOM 995 CG ASN A 123 7.826 -8.206 12.263 1.00 57.97 C +ANISOU 995 CG ASN A 123 10194 7230 4600 -660 -308 -2003 C +ATOM 996 OD1 ASN A 123 6.924 -8.906 11.806 1.00 60.08 O +ANISOU 996 OD1 ASN A 123 10644 7411 4772 -827 -525 -2114 O +ATOM 997 ND2 ASN A 123 8.460 -7.290 11.540 1.00 58.44 N +ANISOU 997 ND2 ASN A 123 10271 7485 4445 -595 -149 -1959 N +ATOM 998 N ALA A 124 8.684 -10.411 16.196 1.00 51.44 N +ANISOU 998 N ALA A 124 8920 5802 4820 -360 -177 -1917 N +ATOM 999 CA ALA A 124 8.949 -10.521 17.642 1.00 48.71 C +ANISOU 999 CA ALA A 124 8341 5383 4781 -263 -149 -1763 C +ATOM 1000 C ALA A 124 10.209 -11.333 17.959 1.00 49.39 C +ANISOU 1000 C ALA A 124 8445 5306 5015 -49 63 -1864 C +ATOM 1001 O ALA A 124 10.989 -10.930 18.818 1.00 47.39 O +ANISOU 1001 O ALA A 124 7981 5106 4919 90 170 -1735 O +ATOM 1002 CB ALA A 124 7.742 -11.072 18.374 1.00 48.14 C +ANISOU 1002 CB ALA A 124 8227 5191 4872 -416 -373 -1674 C +ATOM 1003 N PRO A 125 10.447 -12.485 17.291 1.00 52.11 N +ANISOU 1003 N PRO A 125 9036 5439 5321 -16 127 -2095 N +ATOM 1004 CA PRO A 125 11.668 -13.247 17.563 1.00 53.01 C +ANISOU 1004 CA PRO A 125 9151 5387 5601 212 347 -2180 C +ATOM 1005 C PRO A 125 12.978 -12.533 17.212 1.00 52.68 C +ANISOU 1005 C PRO A 125 9009 5509 5496 402 609 -2178 C +ATOM 1006 O PRO A 125 13.965 -12.742 17.899 1.00 52.62 O +ANISOU 1006 O PRO A 125 8842 5445 5704 591 750 -2117 O +ATOM 1007 CB PRO A 125 11.510 -14.499 16.689 1.00 56.75 C +ANISOU 1007 CB PRO A 125 9955 5608 5999 187 362 -2458 C +ATOM 1008 CG PRO A 125 10.032 -14.622 16.479 1.00 56.92 C +ANISOU 1008 CG PRO A 125 10087 5609 5931 -87 71 -2460 C +ATOM 1009 CD PRO A 125 9.561 -13.198 16.353 1.00 54.73 C +ANISOU 1009 CD PRO A 125 9653 5653 5489 -191 -19 -2284 C +ATOM 1010 N HIS A 126 12.985 -11.726 16.152 1.00 52.92 N +ANISOU 1010 N HIS A 126 9126 5738 5243 349 667 -2230 N +ATOM 1011 CA HIS A 126 14.169 -10.922 15.785 1.00 52.81 C +ANISOU 1011 CA HIS A 126 8995 5901 5167 502 919 -2196 C +ATOM 1012 C HIS A 126 14.510 -9.922 16.893 1.00 48.99 C +ANISOU 1012 C HIS A 126 8170 5567 4875 538 892 -1936 C +ATOM 1013 O HIS A 126 15.685 -9.792 17.262 1.00 48.32 O +ANISOU 1013 O HIS A 126 7908 5504 4945 714 1075 -1884 O +ATOM 1014 CB HIS A 126 13.952 -10.195 14.458 1.00 54.47 C +ANISOU 1014 CB HIS A 126 9374 6305 5017 407 959 -2264 C +ATOM 1015 CG HIS A 126 14.030 -11.092 13.269 1.00 58.73 C +ANISOU 1015 CG HIS A 126 10259 6726 5328 425 1069 -2548 C +ATOM 1016 ND1 HIS A 126 15.120 -11.903 13.021 1.00 61.66 N +ANISOU 1016 ND1 HIS A 126 10708 6948 5769 641 1349 -2715 N +ATOM 1017 CD2 HIS A 126 13.160 -11.310 12.257 1.00 61.07 C +ANISOU 1017 CD2 HIS A 126 10855 7028 5322 255 935 -2701 C +ATOM 1018 CE1 HIS A 126 14.917 -12.583 11.907 1.00 65.12 C +ANISOU 1018 CE1 HIS A 126 11500 7295 5945 608 1402 -2979 C +ATOM 1019 NE2 HIS A 126 13.727 -12.238 11.421 1.00 64.88 N +ANISOU 1019 NE2 HIS A 126 11616 7361 5672 363 1138 -2977 N +ATOM 1020 N LEU A 127 13.490 -9.237 17.411 1.00 46.26 N +ANISOU 1020 N LEU A 127 7733 5317 4523 372 666 -1782 N +ATOM 1021 CA LEU A 127 13.653 -8.279 18.515 1.00 43.06 C +ANISOU 1021 CA LEU A 127 7041 5037 4280 384 616 -1557 C +ATOM 1022 C LEU A 127 14.134 -8.992 19.783 1.00 42.26 C +ANISOU 1022 C LEU A 127 6800 4790 4467 502 611 -1494 C +ATOM 1023 O LEU A 127 15.007 -8.463 20.492 1.00 40.64 O +ANISOU 1023 O LEU A 127 6376 4663 4402 606 682 -1375 O +ATOM 1024 CB LEU A 127 12.333 -7.561 18.785 1.00 41.34 C +ANISOU 1024 CB LEU A 127 6789 4915 4001 193 387 -1430 C +ATOM 1025 CG LEU A 127 12.375 -6.504 19.897 1.00 38.57 C +ANISOU 1025 CG LEU A 127 6182 4684 3788 194 336 -1221 C +ATOM 1026 CD1 LEU A 127 13.336 -5.375 19.553 1.00 38.31 C +ANISOU 1026 CD1 LEU A 127 6029 4819 3706 259 490 -1164 C +ATOM 1027 CD2 LEU A 127 10.985 -5.972 20.162 1.00 37.05 C +ANISOU 1027 CD2 LEU A 127 5969 4549 3558 28 132 -1110 C +ATOM 1028 N MET A 128 13.577 -10.169 20.062 1.00 43.17 N +ANISOU 1028 N MET A 128 7039 4693 4670 478 517 -1562 N +ATOM 1029 CA MET A 128 14.022 -10.972 21.211 1.00 43.17 C +ANISOU 1029 CA MET A 128 6932 4534 4936 596 511 -1491 C +ATOM 1030 C MET A 128 15.511 -11.315 21.058 1.00 44.47 C +ANISOU 1030 C MET A 128 7030 4651 5213 825 740 -1547 C +ATOM 1031 O MET A 128 16.262 -11.180 22.030 1.00 43.51 O +ANISOU 1031 O MET A 128 6691 4555 5284 938 756 -1405 O +ATOM 1032 CB MET A 128 13.193 -12.249 21.362 1.00 44.85 C +ANISOU 1032 CB MET A 128 7317 4497 5227 527 391 -1562 C +ATOM 1033 CG MET A 128 11.717 -12.053 21.709 1.00 43.79 C +ANISOU 1033 CG MET A 128 7197 4389 5051 307 161 -1468 C +ATOM 1034 SD MET A 128 11.315 -10.758 22.920 1.00 41.38 S +ANISOU 1034 SD MET A 128 6623 4311 4786 249 55 -1203 S +ATOM 1035 CE MET A 128 11.045 -9.320 21.891 1.00 40.14 C +ANISOU 1035 CE MET A 128 6464 4408 4378 153 64 -1218 C +ATOM 1036 N GLN A 129 15.940 -11.698 19.857 1.00 46.56 N +ANISOU 1036 N GLN A 129 7470 4865 5354 892 917 -1744 N +ATOM 1037 CA GLN A 129 17.341 -12.106 19.625 1.00 48.56 C +ANISOU 1037 CA GLN A 129 7658 5060 5731 1129 1172 -1806 C +ATOM 1038 C GLN A 129 18.274 -10.906 19.782 1.00 46.82 C +ANISOU 1038 C GLN A 129 7170 5082 5534 1192 1279 -1662 C +ATOM 1039 O GLN A 129 19.325 -11.029 20.440 1.00 46.56 O +ANISOU 1039 O GLN A 129 6920 5035 5735 1358 1364 -1565 O +ATOM 1040 CB GLN A 129 17.508 -12.761 18.246 1.00 52.11 C +ANISOU 1040 CB GLN A 129 8389 5404 6005 1183 1362 -2070 C +ATOM 1041 CG GLN A 129 18.847 -13.466 18.049 1.00 55.22 C +ANISOU 1041 CG GLN A 129 8739 5671 6569 1453 1645 -2154 C +ATOM 1042 CD GLN A 129 19.141 -14.476 19.144 1.00 56.17 C +ANISOU 1042 CD GLN A 129 8757 5557 7028 1586 1589 -2076 C +ATOM 1043 OE1 GLN A 129 18.590 -15.577 19.167 1.00 57.98 O +ANISOU 1043 OE1 GLN A 129 9190 5523 7315 1569 1520 -2190 O +ATOM 1044 NE2 GLN A 129 19.998 -14.093 20.085 1.00 55.40 N +ANISOU 1044 NE2 GLN A 129 8340 5549 7159 1706 1601 -1866 N +ATOM 1045 N ASP A 130 17.875 -9.771 19.205 1.00 45.32 N +ANISOU 1045 N ASP A 130 6992 5103 5123 1053 1256 -1634 N +ATOM 1046 CA ASP A 130 18.591 -8.484 19.353 1.00 43.81 C +ANISOU 1046 CA ASP A 130 6558 5138 4950 1063 1324 -1482 C +ATOM 1047 C ASP A 130 18.766 -8.102 20.825 1.00 41.18 C +ANISOU 1047 C ASP A 130 5965 4836 4842 1064 1168 -1285 C +ATOM 1048 O ASP A 130 19.867 -7.740 21.229 1.00 40.89 O +ANISOU 1048 O ASP A 130 5697 4871 4969 1172 1257 -1188 O +ATOM 1049 CB ASP A 130 17.861 -7.360 18.623 1.00 42.80 C +ANISOU 1049 CB ASP A 130 6508 5194 4560 886 1270 -1459 C +ATOM 1050 CG ASP A 130 17.854 -7.517 17.113 1.00 45.47 C +ANISOU 1050 CG ASP A 130 7088 5558 4628 883 1436 -1630 C +ATOM 1051 OD1 ASP A 130 18.531 -8.439 16.587 1.00 48.59 O +ANISOU 1051 OD1 ASP A 130 7589 5834 5036 1034 1636 -1785 O +ATOM 1052 OD2 ASP A 130 17.159 -6.714 16.457 1.00 44.94 O +ANISOU 1052 OD2 ASP A 130 7114 5630 4328 734 1367 -1605 O +ATOM 1053 N LEU A 131 17.690 -8.168 21.602 1.00 39.58 N +ANISOU 1053 N LEU A 131 5803 4592 4641 938 938 -1222 N +ATOM 1054 CA LEU A 131 17.725 -7.780 23.028 1.00 37.83 C +ANISOU 1054 CA LEU A 131 5379 4413 4581 924 782 -1043 C +ATOM 1055 C LEU A 131 18.651 -8.700 23.824 1.00 39.10 C +ANISOU 1055 C LEU A 131 5419 4447 4989 1100 811 -997 C +ATOM 1056 O LEU A 131 19.385 -8.226 24.713 1.00 38.05 O +ANISOU 1056 O LEU A 131 5060 4400 4995 1149 768 -858 O +ATOM 1057 CB LEU A 131 16.322 -7.832 23.629 1.00 36.30 C +ANISOU 1057 CB LEU A 131 5278 4183 4330 769 568 -995 C +ATOM 1058 CG LEU A 131 15.398 -6.671 23.284 1.00 34.77 C +ANISOU 1058 CG LEU A 131 5112 4142 3956 600 488 -960 C +ATOM 1059 CD1 LEU A 131 13.979 -7.025 23.693 1.00 33.91 C +ANISOU 1059 CD1 LEU A 131 5107 3963 3814 468 310 -933 C +ATOM 1060 CD2 LEU A 131 15.857 -5.382 23.956 1.00 33.22 C +ANISOU 1060 CD2 LEU A 131 4709 4108 3803 585 466 -826 C +ATOM 1061 N ASP A 132 18.597 -9.988 23.501 1.00 41.15 N +ANISOU 1061 N ASP A 132 5833 4497 5302 1187 870 -1110 N +ATOM 1062 CA ASP A 132 19.416 -11.019 24.159 1.00 43.15 C +ANISOU 1062 CA ASP A 132 5996 4589 5809 1374 905 -1065 C +ATOM 1063 C ASP A 132 20.905 -10.770 23.897 1.00 44.03 C +ANISOU 1063 C ASP A 132 5898 4776 6054 1553 1101 -1042 C +ATOM 1064 O ASP A 132 21.713 -10.874 24.820 1.00 44.57 O +ANISOU 1064 O ASP A 132 5744 4851 6338 1663 1056 -895 O +ATOM 1065 CB ASP A 132 19.002 -12.412 23.676 1.00 45.82 C +ANISOU 1065 CB ASP A 132 6576 4657 6173 1424 951 -1219 C +ATOM 1066 CG ASP A 132 19.241 -13.487 24.707 1.00 47.54 C +ANISOU 1066 CG ASP A 132 6741 4675 6646 1543 877 -1115 C +ATOM 1067 OD1 ASP A 132 18.749 -14.619 24.484 1.00 49.33 O +ANISOU 1067 OD1 ASP A 132 7171 4653 6918 1553 876 -1217 O +ATOM 1068 OD2 ASP A 132 19.911 -13.196 25.729 1.00 47.72 O +ANISOU 1068 OD2 ASP A 132 6526 4784 6820 1616 809 -926 O +ATOM 1069 N THR A 133 21.248 -10.435 22.658 1.00 44.48 N +ANISOU 1069 N THR A 133 6018 4901 5980 1576 1311 -1172 N +ATOM 1070 CA THR A 133 22.620 -10.062 22.283 1.00 45.75 C +ANISOU 1070 CA THR A 133 5963 5163 6255 1728 1530 -1141 C +ATOM 1071 C THR A 133 23.071 -8.813 23.042 1.00 43.63 C +ANISOU 1071 C THR A 133 5412 5111 6054 1650 1419 -947 C +ATOM 1072 O THR A 133 24.123 -8.830 23.693 1.00 44.26 O +ANISOU 1072 O THR A 133 5226 5217 6373 1771 1427 -820 O +ATOM 1073 CB THR A 133 22.722 -9.799 20.774 1.00 47.32 C +ANISOU 1073 CB THR A 133 6317 5424 6238 1729 1778 -1306 C +ATOM 1074 OG1 THR A 133 22.267 -10.967 20.085 1.00 49.46 O +ANISOU 1074 OG1 THR A 133 6884 5481 6426 1785 1861 -1513 O +ATOM 1075 CG2 THR A 133 24.145 -9.478 20.351 1.00 49.51 C +ANISOU 1075 CG2 THR A 133 6361 5801 6648 1894 2044 -1263 C +ATOM 1076 N TYR A 134 22.275 -7.751 22.949 1.00 40.96 N +ANISOU 1076 N TYR A 134 5131 4914 5515 1450 1308 -927 N +ATOM 1077 CA TYR A 134 22.591 -6.442 23.539 1.00 39.09 C +ANISOU 1077 CA TYR A 134 4674 4867 5311 1348 1208 -776 C +ATOM 1078 C TYR A 134 22.814 -6.553 25.051 1.00 37.94 C +ANISOU 1078 C TYR A 134 4356 4707 5351 1363 991 -628 C +ATOM 1079 O TYR A 134 23.630 -5.822 25.623 1.00 37.46 O +ANISOU 1079 O TYR A 134 4049 4765 5417 1357 942 -506 O +ATOM 1080 CB TYR A 134 21.466 -5.461 23.217 1.00 37.25 C +ANISOU 1080 CB TYR A 134 4584 4733 4836 1142 1113 -792 C +ATOM 1081 CG TYR A 134 21.657 -4.120 23.856 1.00 36.14 C +ANISOU 1081 CG TYR A 134 4257 4746 4728 1029 1002 -657 C +ATOM 1082 CD1 TYR A 134 22.472 -3.173 23.260 1.00 37.07 C +ANISOU 1082 CD1 TYR A 134 4227 4993 4864 1015 1143 -614 C +ATOM 1083 CD2 TYR A 134 21.066 -3.815 25.088 1.00 34.53 C +ANISOU 1083 CD2 TYR A 134 4026 4548 4546 938 766 -573 C +ATOM 1084 CE1 TYR A 134 22.682 -1.941 23.851 1.00 36.61 C +ANISOU 1084 CE1 TYR A 134 4003 5046 4858 900 1035 -499 C +ATOM 1085 CE2 TYR A 134 21.278 -2.585 25.697 1.00 33.66 C +ANISOU 1085 CE2 TYR A 134 3767 4557 4465 836 666 -475 C +ATOM 1086 CZ TYR A 134 22.084 -1.652 25.068 1.00 34.82 C +ANISOU 1086 CZ TYR A 134 3773 4811 4645 812 792 -443 C +ATOM 1087 OH TYR A 134 22.295 -0.422 25.618 1.00 35.51 O +ANISOU 1087 OH TYR A 134 3725 4989 4775 697 692 -358 O +ATOM 1088 N LEU A 135 22.084 -7.461 25.689 1.00 37.29 N +ANISOU 1088 N LEU A 135 4407 4483 5276 1370 856 -633 N +ATOM 1089 CA LEU A 135 22.177 -7.681 27.137 1.00 36.57 C +ANISOU 1089 CA LEU A 135 4199 4376 5318 1382 646 -485 C +ATOM 1090 C LEU A 135 23.505 -8.358 27.511 1.00 38.49 C +ANISOU 1090 C LEU A 135 4224 4568 5831 1585 698 -398 C +ATOM 1091 O LEU A 135 24.089 -8.014 28.556 1.00 38.22 O +ANISOU 1091 O LEU A 135 3985 4621 5916 1587 542 -245 O +ATOM 1092 CB LEU A 135 20.963 -8.500 27.594 1.00 35.94 C +ANISOU 1092 CB LEU A 135 4336 4152 5164 1328 518 -502 C +ATOM 1093 CG LEU A 135 20.863 -8.841 29.079 1.00 35.78 C +ANISOU 1093 CG LEU A 135 4251 4109 5234 1333 310 -342 C +ATOM 1094 CD1 LEU A 135 20.884 -7.592 29.955 1.00 34.14 C +ANISOU 1094 CD1 LEU A 135 3917 4095 4958 1212 157 -238 C +ATOM 1095 CD2 LEU A 135 19.600 -9.654 29.321 1.00 35.29 C +ANISOU 1095 CD2 LEU A 135 4411 3899 5098 1267 230 -360 C +ATOM 1096 N GLY A 136 23.962 -9.294 26.678 1.00 40.25 N +ANISOU 1096 N GLY A 136 4493 4650 6146 1752 907 -494 N +ATOM 1097 CA GLY A 136 25.258 -9.990 26.842 1.00 42.63 C +ANISOU 1097 CA GLY A 136 4575 4885 6735 1980 1007 -417 C +ATOM 1098 C GLY A 136 25.502 -10.550 28.242 1.00 42.69 C +ANISOU 1098 C GLY A 136 4455 4837 6925 2044 782 -232 C +ATOM 1099 O GLY A 136 24.637 -11.266 28.784 1.00 41.90 O +ANISOU 1099 O GLY A 136 4539 4601 6778 2013 653 -222 O +ATOM 1100 N GLY A 137 26.656 -10.208 28.823 1.00 43.50 N +ANISOU 1100 N GLY A 137 4243 5054 7230 2120 725 -72 N +ATOM 1101 CA GLY A 137 27.046 -10.648 30.171 1.00 44.07 C +ANISOU 1101 CA GLY A 137 4163 5111 7470 2182 489 132 C +ATOM 1102 C GLY A 137 26.356 -9.930 31.327 1.00 41.46 C +ANISOU 1102 C GLY A 137 3878 4909 6963 1979 195 226 C +ATOM 1103 O GLY A 137 26.510 -10.381 32.475 1.00 42.21 O +ANISOU 1103 O GLY A 137 3908 4988 7139 2019 -12 394 O +ATOM 1104 N ARG A 138 25.601 -8.854 31.058 1.00 38.42 N +ANISOU 1104 N ARG A 138 3612 4647 6338 1775 180 129 N +ATOM 1105 CA ARG A 138 25.042 -7.989 32.121 1.00 36.10 C +ANISOU 1105 CA ARG A 138 3347 4490 5879 1589 -66 201 C +ATOM 1106 C ARG A 138 23.732 -8.532 32.673 1.00 34.36 C +ANISOU 1106 C ARG A 138 3388 4172 5494 1521 -166 196 C +ATOM 1107 O ARG A 138 23.022 -9.262 31.973 1.00 34.42 O +ANISOU 1107 O ARG A 138 3587 4026 5463 1548 -38 92 O +ATOM 1108 CB ARG A 138 24.777 -6.574 31.603 1.00 34.17 C +ANISOU 1108 CB ARG A 138 3111 4395 5474 1412 -25 107 C +ATOM 1109 CG ARG A 138 26.005 -5.832 31.097 1.00 35.51 C +ANISOU 1109 CG ARG A 138 3013 4682 5797 1433 66 129 C +ATOM 1110 CD ARG A 138 25.659 -4.371 30.811 1.00 33.78 C +ANISOU 1110 CD ARG A 138 2817 4595 5421 1234 60 69 C +ATOM 1111 NE ARG A 138 24.514 -4.236 29.912 1.00 31.77 N +ANISOU 1111 NE ARG A 138 2820 4292 4957 1162 193 -70 N +ATOM 1112 CZ ARG A 138 24.543 -4.478 28.602 1.00 32.19 C +ANISOU 1112 CZ ARG A 138 2937 4301 4991 1224 435 -172 C +ATOM 1113 NH1 ARG A 138 25.666 -4.854 28.007 1.00 34.49 N +ANISOU 1113 NH1 ARG A 138 3052 4585 5465 1371 612 -157 N +ATOM 1114 NH2 ARG A 138 23.446 -4.327 27.880 1.00 30.68 N +ANISOU 1114 NH2 ARG A 138 2983 4080 4590 1138 504 -284 N +ATOM 1115 N GLU A 139 23.408 -8.135 33.901 1.00 33.09 N +ANISOU 1115 N GLU A 139 3238 4106 5229 1420 -389 305 N +ATOM 1116 CA GLU A 139 22.137 -8.488 34.551 1.00 31.50 C +ANISOU 1116 CA GLU A 139 3263 3846 4859 1337 -478 327 C +ATOM 1117 C GLU A 139 21.029 -7.449 34.253 1.00 28.24 C +ANISOU 1117 C GLU A 139 2998 3516 4214 1151 -452 209 C +ATOM 1118 O GLU A 139 19.853 -7.781 34.384 1.00 26.81 O +ANISOU 1118 O GLU A 139 3005 3267 3915 1086 -455 194 O +ATOM 1119 CB GLU A 139 22.347 -8.618 36.059 1.00 32.85 C +ANISOU 1119 CB GLU A 139 3385 4085 5011 1336 -713 514 C +ATOM 1120 CG GLU A 139 23.364 -9.683 36.488 1.00 35.91 C +ANISOU 1120 CG GLU A 139 3622 4389 5634 1524 -776 675 C +ATOM 1121 CD GLU A 139 22.922 -11.123 36.280 1.00 37.11 C +ANISOU 1121 CD GLU A 139 3907 4300 5892 1645 -689 705 C +ATOM 1122 OE1 GLU A 139 21.695 -11.380 36.245 1.00 36.12 O +ANISOU 1122 OE1 GLU A 139 4005 4092 5624 1553 -657 654 O +ATOM 1123 OE2 GLU A 139 23.813 -12.000 36.178 1.00 39.79 O +ANISOU 1123 OE2 GLU A 139 4116 4523 6477 1833 -657 788 O +ATOM 1124 N TRP A 140 21.414 -6.225 33.875 1.00 26.82 N +ANISOU 1124 N TRP A 140 2720 3472 3995 1070 -427 145 N +ATOM 1125 CA TRP A 140 20.481 -5.160 33.475 1.00 24.36 C +ANISOU 1125 CA TRP A 140 2525 3229 3501 914 -387 42 C +ATOM 1126 C TRP A 140 20.810 -4.633 32.085 1.00 23.91 C +ANISOU 1126 C TRP A 140 2423 3189 3471 908 -206 -70 C +ATOM 1127 O TRP A 140 21.964 -4.713 31.644 1.00 25.24 O +ANISOU 1127 O TRP A 140 2420 3373 3797 1000 -130 -59 O +ATOM 1128 CB TRP A 140 20.531 -4.012 34.463 1.00 23.71 C +ANISOU 1128 CB TRP A 140 2397 3289 3320 798 -543 82 C +ATOM 1129 CG TRP A 140 20.464 -4.440 35.882 1.00 24.43 C +ANISOU 1129 CG TRP A 140 2517 3400 3363 810 -726 204 C +ATOM 1130 CD1 TRP A 140 21.514 -4.568 36.746 1.00 26.24 C +ANISOU 1130 CD1 TRP A 140 2597 3692 3680 860 -885 318 C +ATOM 1131 CD2 TRP A 140 19.285 -4.786 36.619 1.00 23.58 C +ANISOU 1131 CD2 TRP A 140 2595 3261 3100 766 -772 243 C +ATOM 1132 NE1 TRP A 140 21.063 -4.967 37.975 1.00 26.68 N +ANISOU 1132 NE1 TRP A 140 2756 3763 3615 850 -1032 423 N +ATOM 1133 CE2 TRP A 140 19.700 -5.107 37.931 1.00 25.08 C +ANISOU 1133 CE2 TRP A 140 2760 3504 3265 795 -951 381 C +ATOM 1134 CE3 TRP A 140 17.926 -4.852 36.302 1.00 22.10 C +ANISOU 1134 CE3 TRP A 140 2580 3017 2799 702 -682 191 C +ATOM 1135 CZ2 TRP A 140 18.798 -5.486 38.932 1.00 25.04 C +ANISOU 1135 CZ2 TRP A 140 2912 3497 3105 766 -1017 466 C +ATOM 1136 CZ3 TRP A 140 17.029 -5.242 37.286 1.00 22.08 C +ANISOU 1136 CZ3 TRP A 140 2705 3004 2677 673 -744 278 C +ATOM 1137 CH2 TRP A 140 17.465 -5.550 38.587 1.00 23.53 C +ANISOU 1137 CH2 TRP A 140 2877 3243 2820 707 -897 414 C +ATOM 1138 N LEU A 141 19.813 -4.039 31.438 1.00 22.08 N +ANISOU 1138 N LEU A 141 2330 2968 3088 799 -141 -159 N +ATOM 1139 CA LEU A 141 19.948 -3.631 30.025 1.00 21.91 C +ANISOU 1139 CA LEU A 141 2314 2960 3048 789 36 -257 C +ATOM 1140 C LEU A 141 21.007 -2.555 29.850 1.00 22.29 C +ANISOU 1140 C LEU A 141 2167 3127 3173 762 65 -233 C +ATOM 1141 O LEU A 141 21.717 -2.599 28.872 1.00 23.46 O +ANISOU 1141 O LEU A 141 2239 3282 3392 824 228 -267 O +ATOM 1142 CB LEU A 141 18.605 -3.167 29.461 1.00 20.27 C +ANISOU 1142 CB LEU A 141 2288 2752 2661 669 60 -325 C +ATOM 1143 CG LEU A 141 17.702 -4.301 29.013 1.00 20.35 C +ANISOU 1143 CG LEU A 141 2478 2632 2621 690 92 -381 C +ATOM 1144 CD1 LEU A 141 16.284 -3.810 28.865 1.00 18.85 C +ANISOU 1144 CD1 LEU A 141 2424 2458 2278 557 47 -398 C +ATOM 1145 CD2 LEU A 141 18.189 -4.933 27.713 1.00 21.83 C +ANISOU 1145 CD2 LEU A 141 2707 2753 2834 776 264 -484 C +ATOM 1146 N ILE A 142 21.093 -1.627 30.796 1.00 21.58 N +ANISOU 1146 N ILE A 142 2007 3121 3068 667 -83 -179 N +ATOM 1147 CA ILE A 142 22.078 -0.528 30.775 1.00 22.16 C +ANISOU 1147 CA ILE A 142 1889 3293 3234 608 -94 -149 C +ATOM 1148 C ILE A 142 22.833 -0.502 32.100 1.00 23.06 C +ANISOU 1148 C ILE A 142 1861 3456 3441 608 -298 -60 C +ATOM 1149 O ILE A 142 22.212 -0.310 33.153 1.00 22.36 O +ANISOU 1149 O ILE A 142 1877 3380 3237 542 -458 -48 O +ATOM 1150 CB ILE A 142 21.398 0.846 30.517 1.00 20.76 C +ANISOU 1150 CB ILE A 142 1790 3160 2935 453 -88 -192 C +ATOM 1151 CG1 ILE A 142 20.879 0.949 29.078 1.00 20.15 C +ANISOU 1151 CG1 ILE A 142 1814 3064 2776 447 103 -252 C +ATOM 1152 CG2 ILE A 142 22.367 1.990 30.803 1.00 21.70 C +ANISOU 1152 CG2 ILE A 142 1722 3356 3165 364 -150 -153 C +ATOM 1153 CD1 ILE A 142 19.450 0.540 28.918 1.00 18.73 C +ANISOU 1153 CD1 ILE A 142 1856 2824 2433 428 97 -301 C +ATOM 1154 N GLY A 143 24.155 -0.640 32.035 1.00 24.80 N +ANISOU 1154 N GLY A 143 1843 3715 3863 676 -291 5 N +ATOM 1155 CA GLY A 143 25.022 -0.449 33.207 1.00 26.06 C +ANISOU 1155 CA GLY A 143 1828 3945 4126 652 -514 103 C +ATOM 1156 C GLY A 143 24.915 -1.586 34.210 1.00 26.48 C +ANISOU 1156 C GLY A 143 1929 3960 4171 753 -659 182 C +ATOM 1157 O GLY A 143 24.688 -2.730 33.822 1.00 26.49 O +ANISOU 1157 O GLY A 143 1995 3862 4207 891 -550 187 O +ATOM 1158 N ASN A 144 25.097 -1.250 35.485 1.00 26.93 N +ANISOU 1158 N ASN A 144 1963 4090 4179 679 -907 245 N +ATOM 1159 CA ASN A 144 25.257 -2.222 36.584 1.00 28.03 C +ANISOU 1159 CA ASN A 144 2104 4224 4322 767 -1087 368 C +ATOM 1160 C ASN A 144 24.080 -2.138 37.558 1.00 26.55 C +ANISOU 1160 C ASN A 144 2177 4040 3867 686 -1200 348 C +ATOM 1161 O ASN A 144 24.107 -2.783 38.628 1.00 27.64 O +ANISOU 1161 O ASN A 144 2352 4197 3952 728 -1370 460 O +ATOM 1162 CB ASN A 144 26.583 -1.972 37.315 1.00 30.65 C +ANISOU 1162 CB ASN A 144 2172 4662 4810 753 -1305 486 C +ATOM 1163 N SER A 145 23.040 -1.387 37.178 1.00 24.17 N +ANISOU 1163 N SER A 145 2053 3724 3403 581 -1095 223 N +ATOM 1164 CA SER A 145 21.845 -1.283 38.002 1.00 22.80 C +ANISOU 1164 CA SER A 145 2118 3552 2993 518 -1151 202 C +ATOM 1165 C SER A 145 20.599 -1.060 37.153 1.00 20.24 C +ANISOU 1165 C SER A 145 1958 3158 2574 483 -958 98 C +ATOM 1166 O SER A 145 20.684 -0.778 35.937 1.00 19.54 O +ANISOU 1166 O SER A 145 1816 3035 2570 484 -802 30 O +ATOM 1167 CB SER A 145 22.020 -0.195 39.038 1.00 23.57 C +ANISOU 1167 CB SER A 145 2240 3754 2960 384 -1338 175 C +ATOM 1168 OG SER A 145 22.459 1.011 38.429 1.00 23.49 O +ANISOU 1168 OG SER A 145 2132 3767 3025 281 -1302 82 O +ATOM 1169 N VAL A 146 19.458 -1.232 37.813 1.00 19.02 N +ANISOU 1169 N VAL A 146 1995 2989 2243 457 -971 105 N +ATOM 1170 CA VAL A 146 18.148 -1.156 37.161 1.00 16.92 C +ANISOU 1170 CA VAL A 146 1874 2659 1895 427 -816 39 C +ATOM 1171 C VAL A 146 17.917 0.244 36.575 1.00 15.62 C +ANISOU 1171 C VAL A 146 1710 2523 1698 325 -749 -70 C +ATOM 1172 O VAL A 146 18.276 1.237 37.169 1.00 16.11 O +ANISOU 1172 O VAL A 146 1755 2647 1717 248 -840 -103 O +ATOM 1173 CB VAL A 146 17.014 -1.583 38.128 1.00 16.69 C +ANISOU 1173 CB VAL A 146 2016 2621 1701 417 -844 95 C +ATOM 1174 CG1 VAL A 146 16.849 -0.628 39.313 1.00 17.12 C +ANISOU 1174 CG1 VAL A 146 2150 2773 1581 338 -948 77 C +ATOM 1175 CG2 VAL A 146 15.699 -1.743 37.373 1.00 15.17 C +ANISOU 1175 CG2 VAL A 146 1930 2355 1478 396 -693 57 C +ATOM 1176 N THR A 147 17.335 0.311 35.391 1.00 14.16 N +ANISOU 1176 N THR A 147 1555 2286 1539 320 -598 -122 N +ATOM 1177 CA THR A 147 16.834 1.595 34.862 1.00 12.97 C +ANISOU 1177 CA THR A 147 1435 2147 1343 228 -529 -196 C +ATOM 1178 C THR A 147 15.377 1.442 34.467 1.00 11.58 C +ANISOU 1178 C THR A 147 1392 1923 1082 215 -438 -205 C +ATOM 1179 O THR A 147 14.836 0.323 34.454 1.00 11.48 O +ANISOU 1179 O THR A 147 1437 1863 1059 263 -421 -164 O +ATOM 1180 CB THR A 147 17.684 2.109 33.688 1.00 13.14 C +ANISOU 1180 CB THR A 147 1329 2176 1486 215 -446 -228 C +ATOM 1181 OG1 THR A 147 17.595 1.197 32.600 1.00 12.97 O +ANISOU 1181 OG1 THR A 147 1313 2107 1506 286 -328 -230 O +ATOM 1182 CG2 THR A 147 19.126 2.286 34.095 1.00 14.66 C +ANISOU 1182 CG2 THR A 147 1350 2420 1797 218 -541 -201 C +ATOM 1183 N TRP A 148 14.749 2.551 34.110 1.00 10.78 N +ANISOU 1183 N TRP A 148 1327 1826 942 147 -383 -247 N +ATOM 1184 CA TRP A 148 13.362 2.472 33.645 1.00 9.80 C +ANISOU 1184 CA TRP A 148 1294 1666 763 133 -306 -237 C +ATOM 1185 C TRP A 148 13.254 1.726 32.306 1.00 9.55 C +ANISOU 1185 C TRP A 148 1257 1596 774 154 -234 -240 C +ATOM 1186 O TRP A 148 12.183 1.251 32.004 1.00 9.13 O +ANISOU 1186 O TRP A 148 1273 1509 686 142 -210 -220 O +ATOM 1187 CB TRP A 148 12.676 3.839 33.663 1.00 9.36 C +ANISOU 1187 CB TRP A 148 1271 1612 671 73 -269 -264 C +ATOM 1188 CG TRP A 148 13.128 4.871 32.675 1.00 9.28 C +ANISOU 1188 CG TRP A 148 1202 1599 725 28 -220 -293 C +ATOM 1189 CD1 TRP A 148 14.205 5.705 32.775 1.00 9.95 C +ANISOU 1189 CD1 TRP A 148 1212 1696 872 -10 -251 -326 C +ATOM 1190 CD2 TRP A 148 12.430 5.272 31.491 1.00 8.74 C +ANISOU 1190 CD2 TRP A 148 1145 1513 664 4 -140 -273 C +ATOM 1191 NE1 TRP A 148 14.264 6.545 31.693 1.00 9.84 N +ANISOU 1191 NE1 TRP A 148 1162 1666 911 -52 -176 -319 N +ATOM 1192 CE2 TRP A 148 13.166 6.329 30.909 1.00 9.11 C +ANISOU 1192 CE2 TRP A 148 1129 1560 772 -39 -110 -284 C +ATOM 1193 CE3 TRP A 148 11.272 4.835 30.856 1.00 8.24 C +ANISOU 1193 CE3 TRP A 148 1131 1435 563 7 -105 -233 C +ATOM 1194 CZ2 TRP A 148 12.780 6.939 29.712 1.00 8.97 C +ANISOU 1194 CZ2 TRP A 148 1110 1534 762 -69 -38 -247 C +ATOM 1195 CZ3 TRP A 148 10.875 5.465 29.671 1.00 8.13 C +ANISOU 1195 CZ3 TRP A 148 1112 1421 553 -27 -55 -205 C +ATOM 1196 CH2 TRP A 148 11.636 6.485 29.107 1.00 8.48 C +ANISOU 1196 CH2 TRP A 148 1108 1471 641 -59 -18 -208 C +ATOM 1197 N ALA A 149 14.353 1.513 31.575 1.00 10.11 N +ANISOU 1197 N ALA A 149 1250 1673 918 186 -203 -266 N +ATOM 1198 CA ALA A 149 14.358 0.618 30.393 1.00 10.35 C +ANISOU 1198 CA ALA A 149 1307 1660 963 223 -126 -291 C +ATOM 1199 C ALA A 149 14.088 -0.841 30.777 1.00 10.76 C +ANISOU 1199 C ALA A 149 1418 1637 1031 282 -159 -273 C +ATOM 1200 O ALA A 149 13.340 -1.539 30.069 1.00 10.74 O +ANISOU 1200 O ALA A 149 1505 1573 1001 270 -128 -295 O +ATOM 1201 CB ALA A 149 15.664 0.732 29.640 1.00 11.24 C +ANISOU 1201 CB ALA A 149 1317 1800 1154 263 -53 -319 C +ATOM 1202 N ASP A 150 14.657 -1.290 31.894 1.00 11.34 N +ANISOU 1202 N ASP A 150 1449 1709 1150 334 -235 -224 N +ATOM 1203 CA ASP A 150 14.343 -2.620 32.436 1.00 11.90 C +ANISOU 1203 CA ASP A 150 1580 1696 1244 386 -275 -173 C +ATOM 1204 C ASP A 150 12.858 -2.730 32.786 1.00 11.18 C +ANISOU 1204 C ASP A 150 1593 1581 1072 318 -291 -134 C +ATOM 1205 O ASP A 150 12.237 -3.729 32.449 1.00 11.47 O +ANISOU 1205 O ASP A 150 1700 1523 1133 316 -279 -125 O +ATOM 1206 CB ASP A 150 15.180 -2.954 33.670 1.00 12.87 C +ANISOU 1206 CB ASP A 150 1637 1841 1410 449 -374 -95 C +ATOM 1207 CG ASP A 150 16.660 -2.938 33.375 1.00 13.94 C +ANISOU 1207 CG ASP A 150 1630 2001 1666 523 -369 -108 C +ATOM 1208 OD1 ASP A 150 17.388 -2.194 34.095 1.00 14.38 O +ANISOU 1208 OD1 ASP A 150 1589 2146 1726 504 -456 -80 O +ATOM 1209 OD2 ASP A 150 17.086 -3.626 32.417 1.00 14.59 O +ANISOU 1209 OD2 ASP A 150 1693 2013 1837 594 -274 -150 O +ATOM 1210 N PHE A 151 12.320 -1.729 33.473 1.00 10.53 N +ANISOU 1210 N PHE A 151 1515 1574 910 263 -311 -111 N +ATOM 1211 CA PHE A 151 10.872 -1.635 33.736 1.00 10.01 C +ANISOU 1211 CA PHE A 151 1517 1501 785 203 -294 -66 C +ATOM 1212 C PHE A 151 10.095 -1.792 32.444 1.00 9.65 C +ANISOU 1212 C PHE A 151 1499 1411 757 152 -250 -101 C +ATOM 1213 O PHE A 151 9.151 -2.569 32.375 1.00 9.88 O +ANISOU 1213 O PHE A 151 1573 1379 801 118 -258 -57 O +ATOM 1214 CB PHE A 151 10.506 -0.292 34.366 1.00 9.55 C +ANISOU 1214 CB PHE A 151 1453 1522 650 167 -283 -70 C +ATOM 1215 CG PHE A 151 10.970 -0.083 35.784 1.00 10.19 C +ANISOU 1215 CG PHE A 151 1551 1657 663 193 -341 -43 C +ATOM 1216 CD1 PHE A 151 11.740 -1.027 36.475 1.00 11.13 C +ANISOU 1216 CD1 PHE A 151 1667 1769 793 247 -418 10 C +ATOM 1217 CD2 PHE A 151 10.647 1.103 36.435 1.00 10.15 C +ANISOU 1217 CD2 PHE A 151 1574 1704 575 164 -324 -73 C +ATOM 1218 CE1 PHE A 151 12.182 -0.766 37.764 1.00 12.01 C +ANISOU 1218 CE1 PHE A 151 1803 1948 809 259 -496 39 C +ATOM 1219 CE2 PHE A 151 11.087 1.342 37.733 1.00 11.07 C +ANISOU 1219 CE2 PHE A 151 1736 1875 592 176 -388 -69 C +ATOM 1220 CZ PHE A 151 11.846 0.410 38.389 1.00 11.99 C +ANISOU 1220 CZ PHE A 151 1851 2008 697 217 -484 -9 C +ATOM 1221 N TYR A 152 10.456 -1.022 31.434 1.00 9.33 N +ANISOU 1221 N TYR A 152 1430 1405 709 135 -213 -168 N +ATOM 1222 CA TYR A 152 9.700 -1.017 30.173 1.00 9.24 C +ANISOU 1222 CA TYR A 152 1456 1375 676 76 -189 -194 C +ATOM 1223 C TYR A 152 9.763 -2.377 29.483 1.00 10.11 C +ANISOU 1223 C TYR A 152 1636 1391 813 87 -196 -238 C +ATOM 1224 O TYR A 152 8.769 -2.797 28.870 1.00 10.34 O +ANISOU 1224 O TYR A 152 1724 1379 825 16 -224 -237 O +ATOM 1225 CB TYR A 152 10.220 0.060 29.211 1.00 9.02 C +ANISOU 1225 CB TYR A 152 1396 1409 620 62 -141 -240 C +ATOM 1226 CG TYR A 152 9.145 0.588 28.305 1.00 8.84 C +ANISOU 1226 CG TYR A 152 1401 1408 550 -11 -143 -217 C +ATOM 1227 CD1 TYR A 152 7.946 1.042 28.831 1.00 8.53 C +ANISOU 1227 CD1 TYR A 152 1342 1378 518 -49 -169 -140 C +ATOM 1228 CD2 TYR A 152 9.296 0.596 26.925 1.00 9.38 C +ANISOU 1228 CD2 TYR A 152 1511 1490 560 -37 -118 -261 C +ATOM 1229 CE1 TYR A 152 6.927 1.498 28.011 1.00 8.66 C +ANISOU 1229 CE1 TYR A 152 1358 1416 515 -112 -190 -93 C +ATOM 1230 CE2 TYR A 152 8.292 1.068 26.084 1.00 9.51 C +ANISOU 1230 CE2 TYR A 152 1552 1538 521 -110 -150 -219 C +ATOM 1231 CZ TYR A 152 7.111 1.528 26.632 1.00 9.15 C +ANISOU 1231 CZ TYR A 152 1462 1499 513 -147 -196 -128 C +ATOM 1232 OH TYR A 152 6.082 1.995 25.851 1.00 9.55 O +ANISOU 1232 OH TYR A 152 1508 1582 536 -212 -244 -60 O +ATOM 1233 N TRP A 153 10.928 -3.033 29.544 1.00 10.94 N +ANISOU 1233 N TRP A 153 1732 1455 970 172 -173 -280 N +ATOM 1234 CA TRP A 153 11.067 -4.395 29.018 1.00 12.25 C +ANISOU 1234 CA TRP A 153 1977 1495 1181 205 -164 -333 C +ATOM 1235 C TRP A 153 10.035 -5.315 29.677 1.00 12.67 C +ANISOU 1235 C TRP A 153 2085 1454 1273 159 -233 -261 C +ATOM 1236 O TRP A 153 9.349 -6.086 29.005 1.00 13.38 O +ANISOU 1236 O TRP A 153 2264 1447 1370 99 -255 -300 O +ATOM 1237 CB TRP A 153 12.481 -4.955 29.258 1.00 13.23 C +ANISOU 1237 CB TRP A 153 2050 1579 1394 332 -124 -356 C +ATOM 1238 CG TRP A 153 12.510 -6.443 29.094 1.00 14.66 C +ANISOU 1238 CG TRP A 153 2319 1595 1656 383 -121 -387 C +ATOM 1239 CD1 TRP A 153 12.830 -7.383 30.037 1.00 15.52 C +ANISOU 1239 CD1 TRP A 153 2414 1607 1873 458 -161 -310 C +ATOM 1240 CD2 TRP A 153 12.126 -7.169 27.915 1.00 15.70 C +ANISOU 1240 CD2 TRP A 153 2583 1619 1762 352 -84 -502 C +ATOM 1241 NE1 TRP A 153 12.677 -8.645 29.511 1.00 16.93 N +ANISOU 1241 NE1 TRP A 153 2704 1605 2123 482 -140 -371 N +ATOM 1242 CE2 TRP A 153 12.239 -8.542 28.216 1.00 17.10 C +ANISOU 1242 CE2 TRP A 153 2825 1615 2057 412 -96 -503 C +ATOM 1243 CE3 TRP A 153 11.668 -6.792 26.643 1.00 15.82 C +ANISOU 1243 CE3 TRP A 153 2684 1671 1656 273 -55 -602 C +ATOM 1244 CZ2 TRP A 153 11.950 -9.535 27.283 1.00 18.64 C +ANISOU 1244 CZ2 TRP A 153 3174 1648 2259 394 -72 -626 C +ATOM 1245 CZ3 TRP A 153 11.383 -7.786 25.716 1.00 17.38 C +ANISOU 1245 CZ3 TRP A 153 3039 1732 1831 251 -43 -723 C +ATOM 1246 CH2 TRP A 153 11.528 -9.138 26.040 1.00 18.77 C +ANISOU 1246 CH2 TRP A 153 3284 1712 2134 309 -49 -746 C +ATOM 1247 N GLU A 154 9.970 -5.249 30.998 1.00 12.58 N +ANISOU 1247 N GLU A 154 2026 1470 1284 181 -266 -154 N +ATOM 1248 CA GLU A 154 9.115 -6.148 31.770 1.00 13.33 C +ANISOU 1248 CA GLU A 154 2160 1481 1424 147 -310 -53 C +ATOM 1249 C GLU A 154 7.648 -5.858 31.455 1.00 13.13 C +ANISOU 1249 C GLU A 154 2144 1472 1370 24 -327 -18 C +ATOM 1250 O GLU A 154 6.866 -6.786 31.349 1.00 14.04 O +ANISOU 1250 O GLU A 154 2306 1481 1547 -41 -362 17 O +ATOM 1251 CB GLU A 154 9.417 -5.954 33.251 1.00 13.36 C +ANISOU 1251 CB GLU A 154 2119 1547 1410 199 -331 58 C +ATOM 1252 CG GLU A 154 8.813 -7.017 34.145 1.00 14.41 C +ANISOU 1252 CG GLU A 154 2292 1590 1591 188 -360 189 C +ATOM 1253 CD GLU A 154 7.353 -6.802 34.460 1.00 14.26 C +ANISOU 1253 CD GLU A 154 2274 1599 1544 86 -344 276 C +ATOM 1254 OE1 GLU A 154 6.701 -7.773 34.889 1.00 15.46 O +ANISOU 1254 OE1 GLU A 154 2456 1655 1762 48 -356 383 O +ATOM 1255 OE2 GLU A 154 6.844 -5.684 34.292 1.00 13.42 O +ANISOU 1255 OE2 GLU A 154 2126 1601 1369 46 -313 251 O +ATOM 1256 N ILE A 155 7.305 -4.585 31.288 1.00 12.32 N +ANISOU 1256 N ILE A 155 1989 1493 1197 -6 -306 -22 N +ATOM 1257 CA ILE A 155 5.938 -4.151 30.921 1.00 12.37 C +ANISOU 1257 CA ILE A 155 1971 1531 1196 -107 -322 26 C +ATOM 1258 C ILE A 155 5.574 -4.602 29.504 1.00 13.26 C +ANISOU 1258 C ILE A 155 2143 1587 1308 -187 -373 -51 C +ATOM 1259 O ILE A 155 4.509 -5.199 29.328 1.00 14.06 O +ANISOU 1259 O ILE A 155 2252 1631 1460 -284 -433 -1 O +ATOM 1260 CB ILE A 155 5.782 -2.627 31.099 1.00 11.35 C +ANISOU 1260 CB ILE A 155 1772 1528 1010 -96 -279 43 C +ATOM 1261 CG1 ILE A 155 5.815 -2.285 32.588 1.00 11.14 C +ANISOU 1261 CG1 ILE A 155 1719 1547 964 -43 -238 116 C +ATOM 1262 CG2 ILE A 155 4.503 -2.104 30.446 1.00 11.46 C +ANISOU 1262 CG2 ILE A 155 1742 1575 1036 -181 -299 94 C +ATOM 1263 CD1 ILE A 155 6.190 -0.854 32.884 1.00 10.43 C +ANISOU 1263 CD1 ILE A 155 1596 1547 817 -6 -194 82 C +ATOM 1264 N CYS A 156 6.437 -4.351 28.526 1.00 13.61 N +ANISOU 1264 N CYS A 156 2231 1649 1290 -154 -350 -168 N +ATOM 1265 CA CYS A 156 6.148 -4.734 27.127 1.00 14.92 C +ANISOU 1265 CA CYS A 156 2488 1777 1405 -229 -395 -260 C +ATOM 1266 C CYS A 156 6.100 -6.258 26.977 1.00 16.64 C +ANISOU 1266 C CYS A 156 2811 1824 1685 -253 -436 -319 C +ATOM 1267 O CYS A 156 5.201 -6.762 26.288 1.00 17.73 O +ANISOU 1267 O CYS A 156 3013 1905 1818 -373 -526 -341 O +ATOM 1268 CB CYS A 156 7.172 -4.156 26.153 1.00 14.93 C +ANISOU 1268 CB CYS A 156 2524 1840 1307 -175 -327 -367 C +ATOM 1269 SG CYS A 156 7.113 -2.359 26.075 1.00 13.98 S +ANISOU 1269 SG CYS A 156 2298 1883 1128 -177 -293 -296 S +ATOM 1270 N SER A 157 7.048 -6.964 27.597 1.00 17.35 N +ANISOU 1270 N SER A 157 2919 1828 1844 -146 -383 -338 N +ATOM 1271 CA SER A 157 7.111 -8.436 27.517 1.00 19.40 C +ANISOU 1271 CA SER A 157 3285 1890 2193 -147 -408 -390 C +ATOM 1272 C SER A 157 5.873 -9.063 28.179 1.00 20.41 C +ANISOU 1272 C SER A 157 3397 1937 2418 -260 -494 -265 C +ATOM 1273 O SER A 157 5.357 -10.062 27.653 1.00 21.94 O +ANISOU 1273 O SER A 157 3692 1977 2668 -351 -561 -319 O +ATOM 1274 CB SER A 157 8.401 -9.001 28.101 1.00 19.78 C +ANISOU 1274 CB SER A 157 3329 1865 2321 10 -334 -403 C +ATOM 1275 OG SER A 157 8.567 -8.650 29.470 1.00 18.86 O +ANISOU 1275 OG SER A 157 3100 1819 2244 65 -334 -255 O +ATOM 1276 N THR A 158 5.382 -8.481 29.280 1.00 20.01 N +ANISOU 1276 N THR A 158 3227 1985 2388 -262 -485 -106 N +ATOM 1277 CA THR A 158 4.158 -8.985 29.928 1.00 21.34 C +ANISOU 1277 CA THR A 158 3355 2100 2652 -370 -537 38 C +ATOM 1278 C THR A 158 2.984 -8.979 28.948 1.00 22.63 C +ANISOU 1278 C THR A 158 3521 2257 2819 -535 -635 19 C +ATOM 1279 O THR A 158 2.224 -9.940 28.912 1.00 24.21 O +ANISOU 1279 O THR A 158 3747 2321 3128 -650 -710 59 O +ATOM 1280 CB THR A 158 3.770 -8.190 31.180 1.00 20.39 C +ANISOU 1280 CB THR A 158 3114 2116 2517 -338 -480 200 C +ATOM 1281 OG1 THR A 158 4.744 -8.418 32.195 1.00 20.57 O +ANISOU 1281 OG1 THR A 158 3148 2130 2536 -213 -429 239 O +ATOM 1282 CG2 THR A 158 2.423 -8.624 31.721 1.00 21.35 C +ANISOU 1282 CG2 THR A 158 3171 2202 2738 -453 -504 361 C +ATOM 1283 N THR A 159 2.825 -7.910 28.184 1.00 22.56 N +ANISOU 1283 N THR A 159 3478 2388 2704 -554 -647 -25 N +ATOM 1284 CA THR A 159 1.693 -7.797 27.257 1.00 24.14 C +ANISOU 1284 CA THR A 159 3663 2610 2898 -710 -767 -19 C +ATOM 1285 C THR A 159 1.887 -8.753 26.066 1.00 26.38 C +ANISOU 1285 C THR A 159 4122 2756 3141 -788 -858 -193 C +ATOM 1286 O THR A 159 0.911 -9.373 25.647 1.00 27.92 O +ANISOU 1286 O THR A 159 4336 2873 3399 -950 -992 -179 O +ATOM 1287 CB THR A 159 1.449 -6.344 26.836 1.00 23.30 C +ANISOU 1287 CB THR A 159 3466 2690 2696 -698 -757 13 C +ATOM 1288 OG1 THR A 159 0.989 -5.623 27.986 1.00 22.42 O +ANISOU 1288 OG1 THR A 159 3203 2666 2649 -649 -679 171 O +ATOM 1289 CG2 THR A 159 0.401 -6.226 25.731 1.00 24.67 C +ANISOU 1289 CG2 THR A 159 3628 2897 2846 -852 -908 23 C +ATOM 1290 N LEU A 160 3.113 -8.874 25.557 1.00 26.91 N +ANISOU 1290 N LEU A 160 4315 2794 3114 -678 -782 -353 N +ATOM 1291 CA LEU A 160 3.432 -9.805 24.455 1.00 29.24 C +ANISOU 1291 CA LEU A 160 4811 2947 3352 -721 -827 -549 C +ATOM 1292 C LEU A 160 3.169 -11.255 24.872 1.00 31.44 C +ANISOU 1292 C LEU A 160 5165 2983 3796 -777 -876 -557 C +ATOM 1293 O LEU A 160 2.670 -12.029 24.041 1.00 33.67 O +ANISOU 1293 O LEU A 160 5586 3133 4071 -914 -992 -670 O +ATOM 1294 CB LEU A 160 4.887 -9.648 24.005 1.00 28.99 C +ANISOU 1294 CB LEU A 160 4869 2931 3215 -556 -684 -697 C +ATOM 1295 CG LEU A 160 5.265 -8.339 23.302 1.00 28.02 C +ANISOU 1295 CG LEU A 160 4712 3014 2918 -518 -631 -717 C +ATOM 1296 CD1 LEU A 160 6.773 -8.281 23.098 1.00 28.03 C +ANISOU 1296 CD1 LEU A 160 4759 3020 2872 -346 -463 -827 C +ATOM 1297 CD2 LEU A 160 4.544 -8.156 21.970 1.00 29.20 C +ANISOU 1297 CD2 LEU A 160 4970 3218 2906 -662 -749 -792 C +ATOM 1298 N LEU A 161 3.495 -11.614 26.116 1.00 31.40 N +ANISOU 1298 N LEU A 161 5084 2915 3929 -683 -800 -437 N +ATOM 1299 CA LEU A 161 3.306 -12.999 26.625 1.00 33.68 C +ANISOU 1299 CA LEU A 161 5439 2958 4399 -724 -833 -407 C +ATOM 1300 C LEU A 161 1.833 -13.378 26.797 1.00 35.32 C +ANISOU 1300 C LEU A 161 5582 3112 4725 -935 -970 -278 C +ATOM 1301 O LEU A 161 1.542 -14.568 26.887 1.00 37.43 O +ANISOU 1301 O LEU A 161 5932 3149 5140 -1020 -1028 -282 O +ATOM 1302 CB LEU A 161 4.032 -13.212 27.957 1.00 32.79 C +ANISOU 1302 CB LEU A 161 5254 2819 4386 -566 -726 -273 C +ATOM 1303 CG LEU A 161 5.547 -13.333 27.885 1.00 32.78 C +ANISOU 1303 CG LEU A 161 5315 2783 4357 -363 -611 -386 C +ATOM 1304 CD1 LEU A 161 6.136 -13.172 29.281 1.00 31.95 C +ANISOU 1304 CD1 LEU A 161 5091 2737 4311 -227 -544 -211 C +ATOM 1305 CD2 LEU A 161 5.990 -14.656 27.270 1.00 35.22 C +ANISOU 1305 CD2 LEU A 161 5807 2816 4758 -340 -608 -543 C +ATOM 1306 N VAL A 162 0.932 -12.401 26.869 1.00 35.25 N +ANISOU 1306 N VAL A 162 5415 3298 4677 -1015 -1013 -154 N +ATOM 1307 CA VAL A 162 -0.516 -12.678 26.843 1.00 37.47 C +ANISOU 1307 CA VAL A 162 5603 3552 5081 -1227 -1152 -30 C +ATOM 1308 C VAL A 162 -0.889 -13.249 25.473 1.00 40.38 C +ANISOU 1308 C VAL A 162 6127 3810 5405 -1396 -1327 -211 C +ATOM 1309 O VAL A 162 -1.733 -14.143 25.415 1.00 42.73 O +ANISOU 1309 O VAL A 162 6434 3947 5853 -1579 -1458 -175 O +ATOM 1310 CB VAL A 162 -1.359 -11.428 27.179 1.00 36.30 C +ANISOU 1310 CB VAL A 162 5235 3644 4914 -1246 -1143 144 C +ATOM 1311 CG1 VAL A 162 -2.848 -11.675 26.981 1.00 38.17 C +ANISOU 1311 CG1 VAL A 162 5346 3866 5291 -1467 -1296 274 C +ATOM 1312 CG2 VAL A 162 -1.107 -10.982 28.608 1.00 34.77 C +ANISOU 1312 CG2 VAL A 162 4918 3535 4756 -1101 -975 311 C +ATOM 1313 N PHE A 163 -0.278 -12.749 24.400 1.00 40.86 N +ANISOU 1313 N PHE A 163 6312 3953 5257 -1347 -1331 -398 N +ATOM 1314 CA PHE A 163 -0.624 -13.183 23.031 1.00 43.89 C +ANISOU 1314 CA PHE A 163 6875 4265 5536 -1509 -1502 -585 C +ATOM 1315 C PHE A 163 0.240 -14.356 22.555 1.00 46.19 C +ANISOU 1315 C PHE A 163 7435 4304 5811 -1467 -1465 -826 C +ATOM 1316 O PHE A 163 -0.259 -15.196 21.795 1.00 48.78 O +ANISOU 1316 O PHE A 163 7923 4465 6144 -1642 -1624 -963 O +ATOM 1317 CB PHE A 163 -0.543 -12.005 22.055 1.00 43.36 C +ANISOU 1317 CB PHE A 163 6814 4433 5227 -1493 -1529 -641 C +ATOM 1318 CG PHE A 163 -1.507 -10.891 22.372 1.00 42.26 C +ANISOU 1318 CG PHE A 163 6421 4510 5124 -1544 -1585 -413 C +ATOM 1319 CD1 PHE A 163 -1.088 -9.775 23.078 1.00 39.53 C +ANISOU 1319 CD1 PHE A 163 5924 4334 4761 -1373 -1422 -293 C +ATOM 1320 CD2 PHE A 163 -2.838 -10.968 21.979 1.00 44.12 C +ANISOU 1320 CD2 PHE A 163 6564 4768 5431 -1763 -1804 -317 C +ATOM 1321 CE1 PHE A 163 -1.972 -8.754 23.379 1.00 39.00 C +ANISOU 1321 CE1 PHE A 163 5634 4439 4743 -1400 -1451 -93 C +ATOM 1322 CE2 PHE A 163 -3.726 -9.941 22.268 1.00 43.27 C +ANISOU 1322 CE2 PHE A 163 6203 4851 5385 -1787 -1839 -95 C +ATOM 1323 CZ PHE A 163 -3.292 -8.834 22.976 1.00 40.82 C +ANISOU 1323 CZ PHE A 163 5760 4693 5056 -1595 -1650 11 C +ATOM 1324 N LYS A 164 1.502 -14.414 22.979 1.00 45.54 N +ANISOU 1324 N LYS A 164 7398 4186 5719 -1240 -1266 -881 N +ATOM 1325 CA LYS A 164 2.426 -15.487 22.565 1.00 48.00 C +ANISOU 1325 CA LYS A 164 7946 4251 6039 -1153 -1191 -1102 C +ATOM 1326 C LYS A 164 3.235 -15.952 23.772 1.00 47.30 C +ANISOU 1326 C LYS A 164 7788 4050 6134 -966 -1035 -995 C +ATOM 1327 O LYS A 164 4.360 -15.491 23.984 1.00 45.81 O +ANISOU 1327 O LYS A 164 7568 3952 5886 -756 -873 -1013 O +ATOM 1328 CB LYS A 164 3.330 -15.010 21.430 1.00 48.73 C +ANISOU 1328 CB LYS A 164 8195 4444 5875 -1047 -1098 -1322 C +ATOM 1329 CG LYS A 164 4.266 -16.081 20.897 1.00 51.70 C +ANISOU 1329 CG LYS A 164 8823 4570 6250 -941 -992 -1571 C +ATOM 1330 CD LYS A 164 4.959 -15.673 19.612 1.00 53.17 C +ANISOU 1330 CD LYS A 164 9189 4858 6155 -874 -904 -1798 C +ATOM 1331 CE LYS A 164 6.052 -16.656 19.224 1.00 55.79 C +ANISOU 1331 CE LYS A 164 9740 4950 6507 -708 -731 -2032 C +ATOM 1332 NZ LYS A 164 6.949 -16.093 18.181 1.00 56.54 N +ANISOU 1332 NZ LYS A 164 9956 5191 6335 -583 -565 -2207 N +ATOM 1333 N PRO A 165 2.669 -16.867 24.591 1.00 48.49 N +ANISOU 1333 N PRO A 165 7904 4003 6516 -1048 -1093 -863 N +ATOM 1334 CA PRO A 165 3.322 -17.280 25.837 1.00 48.00 C +ANISOU 1334 CA PRO A 165 7763 3853 6621 -884 -970 -710 C +ATOM 1335 C PRO A 165 4.679 -17.972 25.687 1.00 48.90 C +ANISOU 1335 C PRO A 165 8023 3785 6772 -672 -833 -863 C +ATOM 1336 O PRO A 165 5.425 -17.990 26.654 1.00 48.01 O +ANISOU 1336 O PRO A 165 7813 3681 6746 -498 -729 -728 O +ATOM 1337 CB PRO A 165 2.305 -18.235 26.476 1.00 49.80 C +ANISOU 1337 CB PRO A 165 7963 3877 7079 -1057 -1078 -553 C +ATOM 1338 CG PRO A 165 0.987 -17.837 25.878 1.00 50.27 C +ANISOU 1338 CG PRO A 165 7966 4041 7092 -1306 -1249 -538 C +ATOM 1339 CD PRO A 165 1.317 -17.439 24.465 1.00 50.49 C +ANISOU 1339 CD PRO A 165 8154 4140 6888 -1313 -1287 -806 C +ATOM 1340 N ASP A 166 4.985 -18.503 24.503 1.00 51.08 N +ANISOU 1340 N ASP A 166 8524 3908 6975 -683 -833 -1135 N +ATOM 1341 CA ASP A 166 6.261 -19.206 24.247 1.00 52.70 C +ANISOU 1341 CA ASP A 166 8873 3919 7230 -467 -676 -1300 C +ATOM 1342 C ASP A 166 7.389 -18.267 23.779 1.00 51.09 C +ANISOU 1342 C ASP A 166 8632 3942 6837 -270 -513 -1395 C +ATOM 1343 O ASP A 166 8.485 -18.759 23.485 1.00 52.08 O +ANISOU 1343 O ASP A 166 8852 3935 7001 -77 -359 -1532 O +ATOM 1344 CB ASP A 166 6.056 -20.356 23.244 1.00 56.48 C +ANISOU 1344 CB ASP A 166 9642 4080 7737 -564 -727 -1564 C +ATOM 1345 CG ASP A 166 5.819 -19.899 21.808 1.00 57.54 C +ANISOU 1345 CG ASP A 166 9945 4328 7588 -673 -776 -1815 C +ATOM 1346 OD1 ASP A 166 5.564 -18.700 21.591 1.00 55.85 O +ANISOU 1346 OD1 ASP A 166 9606 4434 7180 -716 -806 -1748 O +ATOM 1347 OD2 ASP A 166 5.885 -20.752 20.900 1.00 61.46 O +ANISOU 1347 OD2 ASP A 166 10715 4585 8052 -715 -785 -2080 O +ATOM 1348 N LEU A 167 7.153 -16.952 23.736 1.00 48.45 N +ANISOU 1348 N LEU A 167 8151 3929 6328 -310 -533 -1311 N +ATOM 1349 CA LEU A 167 8.066 -16.001 23.054 1.00 47.25 C +ANISOU 1349 CA LEU A 167 7984 3990 5977 -178 -396 -1415 C +ATOM 1350 C LEU A 167 9.489 -16.024 23.610 1.00 45.94 C +ANISOU 1350 C LEU A 167 7721 3820 5913 84 -212 -1378 C +ATOM 1351 O LEU A 167 10.423 -15.716 22.858 1.00 45.89 O +ANISOU 1351 O LEU A 167 7757 3880 5797 214 -63 -1519 O +ATOM 1352 CB LEU A 167 7.500 -14.580 23.144 1.00 45.64 C +ANISOU 1352 CB LEU A 167 7612 4104 5625 -269 -461 -1278 C +ATOM 1353 CG LEU A 167 8.233 -13.493 22.353 1.00 45.36 C +ANISOU 1353 CG LEU A 167 7561 4295 5377 -183 -346 -1360 C +ATOM 1354 CD1 LEU A 167 8.158 -13.734 20.847 1.00 47.84 C +ANISOU 1354 CD1 LEU A 167 8118 4572 5487 -252 -345 -1604 C +ATOM 1355 CD2 LEU A 167 7.652 -12.142 22.701 1.00 43.15 C +ANISOU 1355 CD2 LEU A 167 7095 4281 5016 -259 -413 -1186 C +ATOM 1356 N LEU A 168 9.648 -16.350 24.894 1.00 44.79 N +ANISOU 1356 N LEU A 168 7437 3612 5966 156 -226 -1178 N +ATOM 1357 CA LEU A 168 10.971 -16.332 25.550 1.00 44.45 C +ANISOU 1357 CA LEU A 168 7266 3586 6035 395 -93 -1102 C +ATOM 1358 C LEU A 168 11.499 -17.736 25.866 1.00 46.94 C +ANISOU 1358 C LEU A 168 7665 3579 6588 527 -43 -1116 C +ATOM 1359 O LEU A 168 12.393 -17.863 26.707 1.00 46.88 O +ANISOU 1359 O LEU A 168 7520 3567 6724 706 12 -978 O +ATOM 1360 CB LEU A 168 10.893 -15.488 26.822 1.00 41.58 C +ANISOU 1360 CB LEU A 168 6675 3435 5686 397 -151 -848 C +ATOM 1361 CG LEU A 168 10.428 -14.041 26.652 1.00 39.08 C +ANISOU 1361 CG LEU A 168 6259 3416 5172 292 -187 -814 C +ATOM 1362 CD1 LEU A 168 10.486 -13.343 27.997 1.00 37.07 C +ANISOU 1362 CD1 LEU A 168 5813 3326 4946 321 -224 -590 C +ATOM 1363 CD2 LEU A 168 11.270 -13.286 25.632 1.00 38.64 C +ANISOU 1363 CD2 LEU A 168 6208 3499 4972 372 -64 -964 C +ATOM 1364 N ASP A 169 10.997 -18.761 25.178 1.00 49.85 N +ANISOU 1364 N ASP A 169 8259 3678 7003 444 -70 -1282 N +ATOM 1365 CA ASP A 169 11.451 -20.157 25.373 1.00 52.67 C +ANISOU 1365 CA ASP A 169 8728 3676 7606 569 -16 -1317 C +ATOM 1366 C ASP A 169 12.961 -20.305 25.157 1.00 53.73 C +ANISOU 1366 C ASP A 169 8824 3772 7818 859 191 -1395 C +ATOM 1367 O ASP A 169 13.626 -20.982 25.955 1.00 54.96 O +ANISOU 1367 O ASP A 169 8899 3769 8212 1031 230 -1258 O +ATOM 1368 CB ASP A 169 10.703 -21.113 24.438 1.00 55.66 C +ANISOU 1368 CB ASP A 169 9390 3770 7988 417 -71 -1547 C +ATOM 1369 CG ASP A 169 9.319 -21.492 24.941 1.00 55.77 C +ANISOU 1369 CG ASP A 169 9419 3689 8080 160 -278 -1414 C +ATOM 1370 OD1 ASP A 169 8.824 -20.876 25.904 1.00 53.49 O +ANISOU 1370 OD1 ASP A 169 8929 3598 7795 89 -363 -1158 O +ATOM 1371 OD2 ASP A 169 8.734 -22.420 24.355 1.00 59.21 O +ANISOU 1371 OD2 ASP A 169 10072 3845 8577 26 -348 -1573 O +ATOM 1372 N ASN A 170 13.492 -19.689 24.105 1.00 53.43 N +ANISOU 1372 N ASN A 170 8830 3880 7590 916 324 -1590 N +ATOM 1373 CA ASN A 170 14.927 -19.792 23.780 1.00 54.68 C +ANISOU 1373 CA ASN A 170 8935 4016 7824 1192 553 -1670 C +ATOM 1374 C ASN A 170 15.731 -18.579 24.263 1.00 51.36 C +ANISOU 1374 C ASN A 170 8226 3930 7356 1290 601 -1503 C +ATOM 1375 O ASN A 170 16.793 -18.308 23.692 1.00 51.87 O +ANISOU 1375 O ASN A 170 8233 4067 7406 1464 796 -1592 O +ATOM 1376 CB ASN A 170 15.111 -19.975 22.274 1.00 57.65 C +ANISOU 1376 CB ASN A 170 9557 4321 8024 1211 711 -1997 C +ATOM 1377 CG ASN A 170 14.461 -21.238 21.755 1.00 61.28 C +ANISOU 1377 CG ASN A 170 10326 4415 8541 1127 669 -2200 C +ATOM 1378 OD1 ASN A 170 13.827 -21.980 22.505 1.00 62.49 O +ANISOU 1378 OD1 ASN A 170 10499 4360 8885 1040 519 -2083 O +ATOM 1379 ND2 ASN A 170 14.632 -21.499 20.466 1.00 64.49 N +ANISOU 1379 ND2 ASN A 170 10987 4735 8780 1148 807 -2508 N +ATOM 1380 N HIS A 171 15.240 -17.865 25.283 1.00 47.87 N +ANISOU 1380 N HIS A 171 7611 3682 6894 1177 436 -1270 N +ATOM 1381 CA HIS A 171 15.860 -16.616 25.769 1.00 44.87 C +ANISOU 1381 CA HIS A 171 6979 3618 6449 1223 445 -1125 C +ATOM 1382 C HIS A 171 15.737 -16.522 27.288 1.00 42.71 C +ANISOU 1382 C HIS A 171 6532 3402 6292 1214 293 -848 C +ATOM 1383 O HIS A 171 15.049 -15.638 27.804 1.00 40.00 O +ANISOU 1383 O HIS A 171 6117 3262 5819 1064 173 -737 O +ATOM 1384 CB HIS A 171 15.200 -15.410 25.095 1.00 42.97 C +ANISOU 1384 CB HIS A 171 6762 3631 5934 1043 412 -1193 C +ATOM 1385 CG HIS A 171 15.325 -15.411 23.610 1.00 44.73 C +ANISOU 1385 CG HIS A 171 7165 3837 5993 1043 553 -1446 C +ATOM 1386 ND1 HIS A 171 16.529 -15.205 22.972 1.00 46.25 N +ANISOU 1386 ND1 HIS A 171 7305 4086 6181 1223 770 -1537 N +ATOM 1387 CD2 HIS A 171 14.405 -15.591 22.637 1.00 45.65 C +ANISOU 1387 CD2 HIS A 171 7516 3897 5930 881 509 -1621 C +ATOM 1388 CE1 HIS A 171 16.347 -15.274 21.666 1.00 47.87 C +ANISOU 1388 CE1 HIS A 171 7727 4269 6192 1181 872 -1764 C +ATOM 1389 NE2 HIS A 171 15.060 -15.504 21.436 1.00 47.59 N +ANISOU 1389 NE2 HIS A 171 7875 4167 6038 968 700 -1823 N +ATOM 1390 N PRO A 172 16.386 -17.435 28.030 1.00 43.74 N +ANISOU 1390 N PRO A 172 6603 3353 6662 1379 298 -728 N +ATOM 1391 CA PRO A 172 16.267 -17.440 29.494 1.00 42.55 C +ANISOU 1391 CA PRO A 172 6316 3253 6595 1371 146 -453 C +ATOM 1392 C PRO A 172 16.855 -16.210 30.206 1.00 40.07 C +ANISOU 1392 C PRO A 172 5771 3257 6197 1390 96 -311 C +ATOM 1393 O PRO A 172 16.424 -15.891 31.297 1.00 38.58 O +ANISOU 1393 O PRO A 172 5517 3177 5963 1311 -42 -125 O +ATOM 1394 CB PRO A 172 17.020 -18.715 29.913 1.00 45.54 C +ANISOU 1394 CB PRO A 172 6687 3358 7257 1576 184 -369 C +ATOM 1395 CG PRO A 172 17.918 -19.044 28.753 1.00 47.70 C +ANISOU 1395 CG PRO A 172 7004 3514 7602 1748 391 -589 C +ATOM 1396 CD PRO A 172 17.166 -18.583 27.530 1.00 46.94 C +ANISOU 1396 CD PRO A 172 7090 3475 7268 1580 446 -840 C +ATOM 1397 N ARG A 173 17.800 -15.514 29.585 1.00 39.63 N +ANISOU 1397 N ARG A 173 5602 3344 6112 1482 211 -402 N +ATOM 1398 CA ARG A 173 18.367 -14.304 30.208 1.00 37.99 C +ANISOU 1398 CA ARG A 173 5177 3420 5835 1475 151 -283 C +ATOM 1399 C ARG A 173 17.346 -13.166 30.198 1.00 34.39 C +ANISOU 1399 C ARG A 173 4763 3164 5139 1259 74 -303 C +ATOM 1400 O ARG A 173 17.360 -12.361 31.129 1.00 32.81 O +ANISOU 1400 O ARG A 173 4444 3144 4875 1207 -36 -168 O +ATOM 1401 CB ARG A 173 19.654 -13.885 29.523 1.00 39.63 C +ANISOU 1401 CB ARG A 173 5234 3714 6109 1621 305 -358 C +ATOM 1402 CG ARG A 173 20.732 -14.947 29.626 1.00 43.27 C +ANISOU 1402 CG ARG A 173 5609 3990 6842 1863 389 -310 C +ATOM 1403 CD ARG A 173 22.100 -14.464 29.198 1.00 45.20 C +ANISOU 1403 CD ARG A 173 5628 4352 7190 2017 530 -322 C +ATOM 1404 NE ARG A 173 22.087 -13.750 27.928 1.00 45.41 N +ANISOU 1404 NE ARG A 173 5716 4483 7054 1960 705 -519 N +ATOM 1405 CZ ARG A 173 23.175 -13.460 27.220 1.00 47.81 C +ANISOU 1405 CZ ARG A 173 5873 4856 7437 2093 900 -572 C +ATOM 1406 NH1 ARG A 173 24.382 -13.837 27.647 1.00 50.12 N +ANISOU 1406 NH1 ARG A 173 5926 5121 7996 2298 943 -446 N +ATOM 1407 NH2 ARG A 173 23.054 -12.793 26.074 1.00 47.61 N +ANISOU 1407 NH2 ARG A 173 5930 4934 7226 2022 1056 -734 N +ATOM 1408 N LEU A 174 16.483 -13.125 29.172 1.00 32.97 N +ANISOU 1408 N LEU A 174 4753 2943 4830 1140 126 -469 N +ATOM 1409 CA LEU A 174 15.371 -12.164 29.109 1.00 30.01 C +ANISOU 1409 CA LEU A 174 4421 2724 4255 941 49 -474 C +ATOM 1410 C LEU A 174 14.291 -12.540 30.113 1.00 28.82 C +ANISOU 1410 C LEU A 174 4317 2521 4110 833 -88 -332 C +ATOM 1411 O LEU A 174 13.646 -11.641 30.650 1.00 27.23 O +ANISOU 1411 O LEU A 174 4068 2485 3790 720 -162 -252 O +ATOM 1412 CB LEU A 174 14.796 -12.083 27.693 1.00 30.15 C +ANISOU 1412 CB LEU A 174 4599 2715 4139 849 124 -673 C +ATOM 1413 CG LEU A 174 15.734 -11.589 26.586 1.00 30.81 C +ANISOU 1413 CG LEU A 174 4658 2881 4164 935 289 -813 C +ATOM 1414 CD1 LEU A 174 14.965 -11.427 25.282 1.00 31.00 C +ANISOU 1414 CD1 LEU A 174 4868 2909 3998 811 324 -984 C +ATOM 1415 CD2 LEU A 174 16.410 -10.278 26.936 1.00 29.48 C +ANISOU 1415 CD2 LEU A 174 4287 2953 3960 947 297 -722 C +ATOM 1416 N VAL A 175 14.085 -13.833 30.354 1.00 29.76 N +ANISOU 1416 N VAL A 175 4529 2404 4372 868 -109 -296 N +ATOM 1417 CA VAL A 175 13.176 -14.293 31.427 1.00 29.19 C +ANISOU 1417 CA VAL A 175 4484 2274 4333 780 -223 -119 C +ATOM 1418 C VAL A 175 13.759 -13.828 32.764 1.00 28.15 C +ANISOU 1418 C VAL A 175 4199 2296 4197 852 -291 80 C +ATOM 1419 O VAL A 175 13.044 -13.272 33.597 1.00 26.67 O +ANISOU 1419 O VAL A 175 3988 2242 3900 750 -364 200 O +ATOM 1420 CB VAL A 175 12.969 -15.827 31.409 1.00 31.62 C +ANISOU 1420 CB VAL A 175 4919 2266 4826 811 -226 -106 C +ATOM 1421 CG1 VAL A 175 12.129 -16.299 32.594 1.00 31.79 C +ANISOU 1421 CG1 VAL A 175 4947 2236 4894 726 -329 117 C +ATOM 1422 CG2 VAL A 175 12.331 -16.289 30.100 1.00 32.50 C +ANISOU 1422 CG2 VAL A 175 5210 2218 4918 711 -186 -326 C +ATOM 1423 N THR A 176 15.055 -14.055 32.960 1.00 28.90 N +ANISOU 1423 N THR A 176 4192 2377 4410 1029 -268 113 N +ATOM 1424 CA THR A 176 15.733 -13.645 34.205 1.00 28.51 C +ANISOU 1424 CA THR A 176 3996 2479 4355 1095 -364 300 C +ATOM 1425 C THR A 176 15.530 -12.153 34.432 1.00 26.01 C +ANISOU 1425 C THR A 176 3611 2433 3837 987 -400 280 C +ATOM 1426 O THR A 176 15.220 -11.745 35.562 1.00 25.41 O +ANISOU 1426 O THR A 176 3514 2480 3660 935 -498 420 O +ATOM 1427 CB THR A 176 17.224 -14.002 34.180 1.00 30.19 C +ANISOU 1427 CB THR A 176 4071 2653 4744 1299 -336 326 C +ATOM 1428 OG1 THR A 176 17.316 -15.424 34.108 1.00 32.37 O +ANISOU 1428 OG1 THR A 176 4425 2649 5222 1408 -305 364 O +ATOM 1429 CG2 THR A 176 17.957 -13.491 35.407 1.00 30.35 C +ANISOU 1429 CG2 THR A 176 3931 2854 4744 1345 -473 512 C +ATOM 1430 N LEU A 177 15.723 -11.358 33.385 1.00 24.76 N +ANISOU 1430 N LEU A 177 3428 2358 3619 960 -313 112 N +ATOM 1431 CA LEU A 177 15.552 -9.903 33.503 1.00 22.79 C +ANISOU 1431 CA LEU A 177 3118 2334 3205 860 -336 86 C +ATOM 1432 C LEU A 177 14.148 -9.571 34.040 1.00 21.36 C +ANISOU 1432 C LEU A 177 3029 2201 2886 712 -387 141 C +ATOM 1433 O LEU A 177 14.028 -8.774 34.974 1.00 20.50 O +ANISOU 1433 O LEU A 177 2878 2241 2670 669 -453 221 O +ATOM 1434 CB LEU A 177 15.818 -9.210 32.159 1.00 22.16 C +ANISOU 1434 CB LEU A 177 3025 2307 3088 842 -221 -87 C +ATOM 1435 CG LEU A 177 15.862 -7.684 32.201 1.00 20.66 C +ANISOU 1435 CG LEU A 177 2754 2324 2771 758 -235 -107 C +ATOM 1436 CD1 LEU A 177 16.721 -7.162 33.345 1.00 20.98 C +ANISOU 1436 CD1 LEU A 177 2654 2484 2831 797 -337 3 C +ATOM 1437 CD2 LEU A 177 16.360 -7.106 30.886 1.00 20.57 C +ANISOU 1437 CD2 LEU A 177 2712 2356 2746 765 -110 -242 C +ATOM 1438 N ARG A 178 13.113 -10.196 33.482 1.00 21.35 N +ANISOU 1438 N ARG A 178 3147 2069 2893 634 -357 100 N +ATOM 1439 CA ARG A 178 11.724 -9.987 33.968 1.00 20.52 C +ANISOU 1439 CA ARG A 178 3099 1999 2697 497 -392 175 C +ATOM 1440 C ARG A 178 11.633 -10.291 35.465 1.00 21.12 C +ANISOU 1440 C ARG A 178 3164 2101 2760 519 -460 371 C +ATOM 1441 O ARG A 178 11.075 -9.492 36.223 1.00 20.12 O +ANISOU 1441 O ARG A 178 3024 2119 2501 456 -477 437 O +ATOM 1442 CB ARG A 178 10.731 -10.871 33.214 1.00 21.10 C +ANISOU 1442 CB ARG A 178 3286 1899 2832 409 -377 127 C +ATOM 1443 CG ARG A 178 10.509 -10.458 31.764 1.00 20.60 C +ANISOU 1443 CG ARG A 178 3267 1844 2717 348 -330 -56 C +ATOM 1444 CD ARG A 178 9.652 -11.477 31.036 1.00 21.79 C +ANISOU 1444 CD ARG A 178 3544 1802 2932 256 -348 -116 C +ATOM 1445 NE ARG A 178 8.505 -11.885 31.839 1.00 22.02 N +ANISOU 1445 NE ARG A 178 3580 1786 3001 149 -408 37 N +ATOM 1446 CZ ARG A 178 7.411 -11.161 32.043 1.00 21.07 C +ANISOU 1446 CZ ARG A 178 3412 1788 2803 28 -432 104 C +ATOM 1447 NH1 ARG A 178 7.277 -9.949 31.502 1.00 19.69 N +ANISOU 1447 NH1 ARG A 178 3190 1783 2508 -2 -415 32 N +ATOM 1448 NH2 ARG A 178 6.434 -11.660 32.785 1.00 21.70 N +ANISOU 1448 NH2 ARG A 178 3485 1815 2945 -57 -462 258 N +ATOM 1449 N LYS A 179 12.190 -11.428 35.873 1.00 22.90 N +ANISOU 1449 N LYS A 179 3402 2183 3115 615 -491 466 N +ATOM 1450 CA LYS A 179 12.109 -11.877 37.275 1.00 24.07 C +ANISOU 1450 CA LYS A 179 3557 2343 3245 639 -562 681 C +ATOM 1451 C LYS A 179 12.891 -10.926 38.186 1.00 23.85 C +ANISOU 1451 C LYS A 179 3447 2529 3086 685 -632 733 C +ATOM 1452 O LYS A 179 12.455 -10.679 39.311 1.00 24.07 O +ANISOU 1452 O LYS A 179 3505 2661 2977 646 -675 865 O +ATOM 1453 CB LYS A 179 12.607 -13.319 37.412 1.00 26.31 C +ANISOU 1453 CB LYS A 179 3870 2404 3722 744 -585 781 C +ATOM 1454 CG LYS A 179 11.700 -14.344 36.742 1.00 27.14 C +ANISOU 1454 CG LYS A 179 4086 2272 3955 670 -538 750 C +ATOM 1455 CD LYS A 179 12.333 -15.706 36.676 1.00 29.54 C +ANISOU 1455 CD LYS A 179 4426 2318 4480 792 -543 804 C +ATOM 1456 CE LYS A 179 11.333 -16.806 36.355 1.00 30.83 C +ANISOU 1456 CE LYS A 179 4715 2223 4774 693 -526 820 C +ATOM 1457 NZ LYS A 179 12.022 -18.117 36.371 1.00 33.42 N +ANISOU 1457 NZ LYS A 179 5087 2275 5336 830 -527 879 N +ATOM 1458 N LYS A 180 14.016 -10.391 37.717 1.00 23.78 N +ANISOU 1458 N LYS A 180 3338 2584 3111 758 -642 630 N +ATOM 1459 CA LYS A 180 14.781 -9.408 38.516 1.00 23.86 C +ANISOU 1459 CA LYS A 180 3263 2793 3008 773 -732 660 C +ATOM 1460 C LYS A 180 13.973 -8.129 38.736 1.00 22.22 C +ANISOU 1460 C LYS A 180 3096 2742 2604 650 -709 593 C +ATOM 1461 O LYS A 180 13.999 -7.574 39.842 1.00 22.55 O +ANISOU 1461 O LYS A 180 3155 2918 2494 627 -785 665 O +ATOM 1462 CB LYS A 180 16.111 -9.067 37.851 1.00 24.32 C +ANISOU 1462 CB LYS A 180 3180 2881 3179 858 -735 567 C +ATOM 1463 CG LYS A 180 17.218 -10.077 38.128 1.00 26.72 C +ANISOU 1463 CG LYS A 180 3393 3092 3665 1012 -797 682 C +ATOM 1464 CD LYS A 180 18.443 -9.805 37.293 1.00 27.33 C +ANISOU 1464 CD LYS A 180 3309 3184 3888 1102 -752 587 C +ATOM 1465 CE LYS A 180 19.204 -8.587 37.786 1.00 27.24 C +ANISOU 1465 CE LYS A 180 3165 3383 3799 1059 -857 586 C +ATOM 1466 NZ LYS A 180 20.089 -8.907 38.932 1.00 29.40 N +ANISOU 1466 NZ LYS A 180 3336 3717 4116 1135 -1040 768 N +ATOM 1467 N VAL A 181 13.275 -7.669 37.705 1.00 20.75 N +ANISOU 1467 N VAL A 181 2932 2535 2415 577 -608 460 N +ATOM 1468 CA VAL A 181 12.420 -6.475 37.836 1.00 19.43 C +ANISOU 1468 CA VAL A 181 2796 2490 2097 475 -570 406 C +ATOM 1469 C VAL A 181 11.303 -6.786 38.837 1.00 19.99 C +ANISOU 1469 C VAL A 181 2955 2569 2069 428 -559 540 C +ATOM 1470 O VAL A 181 11.058 -5.994 39.759 1.00 19.95 O +ANISOU 1470 O VAL A 181 2981 2693 1906 401 -569 567 O +ATOM 1471 CB VAL A 181 11.867 -6.026 36.472 1.00 18.06 C +ANISOU 1471 CB VAL A 181 2620 2284 1956 414 -478 269 C +ATOM 1472 CG1 VAL A 181 10.830 -4.935 36.647 1.00 16.97 C +ANISOU 1472 CG1 VAL A 181 2508 2242 1697 324 -434 249 C +ATOM 1473 CG2 VAL A 181 12.988 -5.557 35.560 1.00 17.80 C +ANISOU 1473 CG2 VAL A 181 2503 2273 1986 458 -463 151 C +ATOM 1474 N GLN A 182 10.680 -7.947 38.685 1.00 20.88 N +ANISOU 1474 N GLN A 182 3113 2541 2279 419 -534 623 N +ATOM 1475 CA GLN A 182 9.568 -8.384 39.566 1.00 21.85 C +ANISOU 1475 CA GLN A 182 3303 2656 2342 366 -501 779 C +ATOM 1476 C GLN A 182 9.995 -8.671 41.007 1.00 23.44 C +ANISOU 1476 C GLN A 182 3544 2927 2433 421 -569 946 C +ATOM 1477 O GLN A 182 9.129 -8.655 41.880 1.00 24.11 O +ANISOU 1477 O GLN A 182 3689 3070 2401 378 -519 1066 O +ATOM 1478 CB GLN A 182 8.873 -9.621 38.995 1.00 22.61 C +ANISOU 1478 CB GLN A 182 3430 2558 2602 325 -473 833 C +ATOM 1479 CG GLN A 182 8.133 -9.326 37.696 1.00 21.58 C +ANISOU 1479 CG GLN A 182 3284 2381 2533 237 -421 692 C +ATOM 1480 CD GLN A 182 7.876 -10.554 36.859 1.00 22.63 C +ANISOU 1480 CD GLN A 182 3460 2297 2839 204 -431 674 C +ATOM 1481 OE1 GLN A 182 8.221 -11.656 37.247 1.00 24.47 O +ANISOU 1481 OE1 GLN A 182 3731 2391 3174 253 -462 772 O +ATOM 1482 NE2 GLN A 182 7.302 -10.367 35.684 1.00 22.11 N +ANISOU 1482 NE2 GLN A 182 3398 2195 2808 120 -415 546 N +ATOM 1483 N ALA A 183 11.280 -8.908 41.269 1.00 24.34 N +ANISOU 1483 N ALA A 183 3620 3049 2576 514 -678 966 N +ATOM 1484 CA ALA A 183 11.756 -9.156 42.643 1.00 26.15 C +ANISOU 1484 CA ALA A 183 3890 3364 2681 563 -778 1137 C +ATOM 1485 C ALA A 183 12.069 -7.846 43.383 1.00 26.03 C +ANISOU 1485 C ALA A 183 3892 3559 2437 538 -830 1069 C +ATOM 1486 O ALA A 183 12.297 -7.879 44.595 1.00 27.51 O +ANISOU 1486 O ALA A 183 4147 3851 2455 555 -914 1194 O +ATOM 1487 CB ALA A 183 12.972 -10.053 42.628 1.00 27.59 C +ANISOU 1487 CB ALA A 183 4007 3455 3020 678 -892 1216 C +ATOM 1488 N ILE A 184 12.089 -6.711 42.685 1.00 24.47 N +ANISOU 1488 N ILE A 184 3651 3417 2228 495 -787 876 N +ATOM 1489 CA ILE A 184 12.281 -5.410 43.365 1.00 24.48 C +ANISOU 1489 CA ILE A 184 3690 3585 2025 456 -826 789 C +ATOM 1490 C ILE A 184 11.059 -5.174 44.257 1.00 24.89 C +ANISOU 1490 C ILE A 184 3873 3704 1878 411 -720 854 C +ATOM 1491 O ILE A 184 9.946 -5.126 43.739 1.00 23.83 O +ANISOU 1491 O ILE A 184 3741 3516 1796 371 -573 836 O +ATOM 1492 CB ILE A 184 12.479 -4.261 42.362 1.00 22.78 C +ANISOU 1492 CB ILE A 184 3400 3383 1869 416 -784 585 C +ATOM 1493 CG1 ILE A 184 13.757 -4.462 41.558 1.00 22.72 C +ANISOU 1493 CG1 ILE A 184 3256 3331 2045 466 -865 535 C +ATOM 1494 CG2 ILE A 184 12.529 -2.917 43.072 1.00 22.96 C +ANISOU 1494 CG2 ILE A 184 3486 3539 1698 366 -810 487 C +ATOM 1495 CD1 ILE A 184 13.763 -3.689 40.262 1.00 21.17 C +ANISOU 1495 CD1 ILE A 184 2987 3106 1950 431 -777 373 C +ATOM 1496 N PRO A 185 11.255 -5.032 45.592 1.00 26.69 N +ANISOU 1496 N PRO A 185 4208 4057 1874 419 -792 937 N +ATOM 1497 CA PRO A 185 10.156 -4.981 46.563 1.00 27.68 C +ANISOU 1497 CA PRO A 185 4473 4254 1791 396 -669 1030 C +ATOM 1498 C PRO A 185 9.037 -4.011 46.205 1.00 26.31 C +ANISOU 1498 C PRO A 185 4315 4092 1590 350 -479 903 C +ATOM 1499 O PRO A 185 7.887 -4.399 46.216 1.00 26.39 O +ANISOU 1499 O PRO A 185 4334 4066 1627 334 -324 1000 O +ATOM 1500 CB PRO A 185 10.851 -4.526 47.861 1.00 29.74 C +ANISOU 1500 CB PRO A 185 4855 4675 1768 402 -805 1044 C +ATOM 1501 CG PRO A 185 12.225 -5.081 47.740 1.00 30.38 C +ANISOU 1501 CG PRO A 185 4838 4736 1966 445 -1027 1096 C +ATOM 1502 CD PRO A 185 12.563 -4.924 46.275 1.00 28.22 C +ANISOU 1502 CD PRO A 185 4397 4343 1980 448 -1002 955 C +ATOM 1503 N ALA A 186 9.404 -2.779 45.865 1.00 25.30 N +ANISOU 1503 N ALA A 186 4172 4002 1436 329 -497 703 N +ATOM 1504 CA ALA A 186 8.453 -1.741 45.448 1.00 24.08 C +ANISOU 1504 CA ALA A 186 4018 3842 1286 301 -329 578 C +ATOM 1505 C ALA A 186 7.647 -2.178 44.225 1.00 22.37 C +ANISOU 1505 C ALA A 186 3679 3509 1311 283 -228 606 C +ATOM 1506 O ALA A 186 6.453 -1.862 44.149 1.00 22.29 O +ANISOU 1506 O ALA A 186 3663 3494 1309 269 -65 622 O +ATOM 1507 CB ALA A 186 9.188 -0.456 45.152 1.00 23.49 C +ANISOU 1507 CB ALA A 186 3936 3792 1197 279 -398 374 C +ATOM 1508 N VAL A 187 8.284 -2.873 43.286 1.00 21.28 N +ANISOU 1508 N VAL A 187 3442 3279 1363 285 -324 608 N +ATOM 1509 CA VAL A 187 7.625 -3.316 42.050 1.00 19.98 C +ANISOU 1509 CA VAL A 187 3184 3001 1405 255 -260 609 C +ATOM 1510 C VAL A 187 6.770 -4.536 42.364 1.00 20.90 C +ANISOU 1510 C VAL A 187 3314 3054 1571 240 -205 793 C +ATOM 1511 O VAL A 187 5.591 -4.567 41.982 1.00 20.71 O +ANISOU 1511 O VAL A 187 3249 2994 1622 191 -95 832 O +ATOM 1512 CB VAL A 187 8.651 -3.629 40.943 1.00 19.12 C +ANISOU 1512 CB VAL A 187 2993 2814 1457 268 -362 527 C +ATOM 1513 CG1 VAL A 187 7.984 -4.222 39.715 1.00 18.32 C +ANISOU 1513 CG1 VAL A 187 2835 2595 1530 230 -313 523 C +ATOM 1514 CG2 VAL A 187 9.428 -2.377 40.565 1.00 18.37 C +ANISOU 1514 CG2 VAL A 187 2862 2777 1338 265 -399 366 C +ATOM 1515 N ALA A 188 7.361 -5.541 43.013 1.00 22.09 N +ANISOU 1515 N ALA A 188 3508 3181 1704 276 -290 920 N +ATOM 1516 CA ALA A 188 6.625 -6.732 43.473 1.00 23.36 C +ANISOU 1516 CA ALA A 188 3694 3270 1908 258 -242 1125 C +ATOM 1517 C ALA A 188 5.352 -6.300 44.184 1.00 23.97 C +ANISOU 1517 C ALA A 188 3806 3434 1865 223 -75 1206 C +ATOM 1518 O ALA A 188 4.274 -6.854 43.926 1.00 24.14 O +ANISOU 1518 O ALA A 188 3777 3383 2010 165 19 1312 O +ATOM 1519 CB ALA A 188 7.482 -7.585 44.405 1.00 25.05 C +ANISOU 1519 CB ALA A 188 3973 3487 2055 317 -354 1272 C +ATOM 1520 N ASN A 189 5.492 -5.322 45.068 1.00 24.46 N +ANISOU 1520 N ASN A 189 3952 3643 1696 256 -39 1151 N +ATOM 1521 CA ASN A 189 4.365 -4.822 45.862 1.00 25.57 C +ANISOU 1521 CA ASN A 189 4143 3878 1693 250 151 1214 C +ATOM 1522 C ASN A 189 3.274 -4.227 44.972 1.00 24.22 C +ANISOU 1522 C ASN A 189 3855 3669 1677 211 284 1149 C +ATOM 1523 O ASN A 189 2.084 -4.532 45.181 1.00 25.05 O +ANISOU 1523 O ASN A 189 3911 3771 1833 182 438 1289 O +ATOM 1524 CB ASN A 189 4.862 -3.803 46.883 1.00 26.67 C +ANISOU 1524 CB ASN A 189 4423 4166 1544 296 150 1114 C +ATOM 1525 CG ASN A 189 3.782 -3.387 47.847 1.00 28.48 C +ANISOU 1525 CG ASN A 189 4737 4495 1589 313 372 1181 C +ATOM 1526 OD1 ASN A 189 3.439 -2.209 47.931 1.00 28.68 O +ANISOU 1526 OD1 ASN A 189 4795 4572 1529 336 483 1034 O +ATOM 1527 ND2 ASN A 189 3.242 -4.347 48.580 1.00 30.39 N +ANISOU 1527 ND2 ASN A 189 5015 4755 1775 308 453 1411 N +ATOM 1528 N TRP A 190 3.663 -3.395 44.006 1.00 22.29 N +ANISOU 1528 N TRP A 190 3552 3399 1514 209 226 961 N +ATOM 1529 CA TRP A 190 2.691 -2.818 43.066 1.00 21.26 C +ANISOU 1529 CA TRP A 190 3304 3234 1540 175 320 914 C +ATOM 1530 C TRP A 190 2.029 -3.908 42.191 1.00 21.22 C +ANISOU 1530 C TRP A 190 3186 3112 1763 98 294 1025 C +ATOM 1531 O TRP A 190 0.833 -3.829 41.932 1.00 21.40 O +ANISOU 1531 O TRP A 190 3110 3127 1893 56 401 1102 O +ATOM 1532 CB TRP A 190 3.319 -1.719 42.200 1.00 19.52 C +ANISOU 1532 CB TRP A 190 3056 3007 1350 185 253 711 C +ATOM 1533 CG TRP A 190 2.448 -1.374 41.046 1.00 18.40 C +ANISOU 1533 CG TRP A 190 2786 2814 1390 144 297 694 C +ATOM 1534 CD1 TRP A 190 2.680 -1.648 39.743 1.00 17.13 C +ANISOU 1534 CD1 TRP A 190 2552 2575 1379 95 192 643 C +ATOM 1535 CD2 TRP A 190 1.147 -0.775 41.109 1.00 18.91 C +ANISOU 1535 CD2 TRP A 190 2776 2906 1504 148 459 751 C +ATOM 1536 NE1 TRP A 190 1.630 -1.220 38.974 1.00 16.83 N +ANISOU 1536 NE1 TRP A 190 2405 2523 1464 58 249 665 N +ATOM 1537 CE2 TRP A 190 0.672 -0.677 39.785 1.00 17.90 C +ANISOU 1537 CE2 TRP A 190 2520 2719 1562 94 411 739 C +ATOM 1538 CE3 TRP A 190 0.354 -0.276 42.147 1.00 20.35 C +ANISOU 1538 CE3 TRP A 190 2985 3159 1585 202 646 810 C +ATOM 1539 CZ2 TRP A 190 -0.571 -0.117 39.472 1.00 18.29 C +ANISOU 1539 CZ2 TRP A 190 2445 2779 1725 89 521 805 C +ATOM 1540 CZ3 TRP A 190 -0.878 0.291 41.834 1.00 20.79 C +ANISOU 1540 CZ3 TRP A 190 2912 3217 1767 212 789 865 C +ATOM 1541 CH2 TRP A 190 -1.330 0.359 40.508 1.00 19.72 C +ANISOU 1541 CH2 TRP A 190 2627 3023 1843 154 714 872 C +ATOM 1542 N ILE A 191 2.798 -4.890 41.728 1.00 21.21 N +ANISOU 1542 N ILE A 191 3197 3014 1847 79 151 1030 N +ATOM 1543 CA ILE A 191 2.267 -5.964 40.864 1.00 21.60 C +ANISOU 1543 CA ILE A 191 3173 2924 2108 -4 106 1101 C +ATOM 1544 C ILE A 191 1.233 -6.794 41.634 1.00 23.65 C +ANISOU 1544 C ILE A 191 3414 3163 2408 -53 206 1326 C +ATOM 1545 O ILE A 191 0.195 -7.150 41.046 1.00 24.10 O +ANISOU 1545 O ILE A 191 3366 3154 2635 -147 233 1396 O +ATOM 1546 CB ILE A 191 3.394 -6.850 40.304 1.00 21.40 C +ANISOU 1546 CB ILE A 191 3190 2781 2159 9 -42 1045 C +ATOM 1547 CG1 ILE A 191 4.201 -6.053 39.277 1.00 19.86 C +ANISOU 1547 CG1 ILE A 191 2976 2600 1968 35 -111 838 C +ATOM 1548 CG2 ILE A 191 2.834 -8.136 39.689 1.00 22.24 C +ANISOU 1548 CG2 ILE A 191 3268 2717 2463 -78 -82 1129 C +ATOM 1549 CD1 ILE A 191 5.464 -6.736 38.782 1.00 19.78 C +ANISOU 1549 CD1 ILE A 191 2998 2499 2018 81 -224 765 C +ATOM 1550 N LYS A 192 1.511 -7.112 42.903 1.00 25.17 N +ANISOU 1550 N LYS A 192 3701 3414 2447 -2 249 1449 N +ATOM 1551 CA LYS A 192 0.527 -7.805 43.769 1.00 27.39 C +ANISOU 1551 CA LYS A 192 3971 3699 2737 -43 379 1688 C +ATOM 1552 C LYS A 192 -0.761 -6.981 43.934 1.00 27.92 C +ANISOU 1552 C LYS A 192 3939 3863 2803 -59 573 1729 C +ATOM 1553 O LYS A 192 -1.842 -7.561 44.025 1.00 29.41 O +ANISOU 1553 O LYS A 192 4029 4016 3129 -136 670 1910 O +ATOM 1554 CB LYS A 192 1.101 -8.102 45.165 1.00 28.98 C +ANISOU 1554 CB LYS A 192 4315 3983 2712 27 399 1812 C +ATOM 1555 CG LYS A 192 2.268 -9.073 45.200 1.00 29.30 C +ANISOU 1555 CG LYS A 192 4430 3923 2778 57 221 1845 C +ATOM 1556 N ARG A 193 -0.663 -5.660 44.020 1.00 27.20 N +ANISOU 1556 N ARG A 193 3868 3888 2580 12 638 1577 N +ATOM 1557 CA ARG A 193 -1.838 -4.844 44.391 1.00 28.16 C +ANISOU 1557 CA ARG A 193 3910 4103 2686 35 857 1627 C +ATOM 1558 C ARG A 193 -2.555 -4.193 43.215 1.00 26.84 C +ANISOU 1558 C ARG A 193 3572 3901 2723 -2 856 1551 C +ATOM 1559 O ARG A 193 -3.688 -3.745 43.399 1.00 27.92 O +ANISOU 1559 O ARG A 193 3590 4089 2927 6 1033 1642 O +ATOM 1560 CB ARG A 193 -1.484 -3.833 45.489 1.00 29.09 C +ANISOU 1560 CB ARG A 193 4177 4360 2513 148 977 1540 C +ATOM 1561 CG ARG A 193 -0.698 -2.612 45.055 1.00 27.60 C +ANISOU 1561 CG ARG A 193 4043 4192 2249 204 898 1286 C +ATOM 1562 CD ARG A 193 -0.162 -1.861 46.277 1.00 28.92 C +ANISOU 1562 CD ARG A 193 4406 4476 2105 292 968 1198 C +ATOM 1563 N ARG A 194 -1.970 -4.168 42.020 1.00 24.81 N +ANISOU 1563 N ARG A 194 3292 3563 2571 -41 670 1410 N +ATOM 1564 CA ARG A 194 -2.609 -3.453 40.892 1.00 23.75 C +ANISOU 1564 CA ARG A 194 3012 3414 2596 -74 652 1345 C +ATOM 1565 C ARG A 194 -3.865 -4.188 40.428 1.00 24.83 C +ANISOU 1565 C ARG A 194 2971 3497 2967 -190 662 1522 C +ATOM 1566 O ARG A 194 -3.938 -5.398 40.546 1.00 25.68 O +ANISOU 1566 O ARG A 194 3085 3523 3147 -274 608 1637 O +ATOM 1567 CB ARG A 194 -1.639 -3.289 39.726 1.00 21.75 C +ANISOU 1567 CB ARG A 194 2797 3100 2367 -92 458 1161 C +ATOM 1568 CG ARG A 194 -1.298 -4.565 38.978 1.00 21.51 C +ANISOU 1568 CG ARG A 194 2778 2944 2450 -187 292 1172 C +ATOM 1569 CD ARG A 194 -0.200 -4.314 37.981 1.00 19.83 C +ANISOU 1569 CD ARG A 194 2626 2693 2212 -173 149 981 C +ATOM 1570 NE ARG A 194 0.260 -5.564 37.413 1.00 19.89 N +ANISOU 1570 NE ARG A 194 2681 2570 2304 -235 20 970 N +ATOM 1571 CZ ARG A 194 1.332 -5.719 36.651 1.00 18.90 C +ANISOU 1571 CZ ARG A 194 2625 2390 2163 -214 -87 823 C +ATOM 1572 NH1 ARG A 194 2.082 -4.682 36.281 1.00 17.62 N +ANISOU 1572 NH1 ARG A 194 2480 2299 1913 -150 -94 682 N +ATOM 1573 NH2 ARG A 194 1.637 -6.929 36.224 1.00 19.41 N +ANISOU 1573 NH2 ARG A 194 2739 2315 2317 -258 -175 819 N +ATOM 1574 N PRO A 195 -4.857 -3.479 39.854 1.00 25.02 N +ANISOU 1574 N PRO A 195 2824 3551 3129 -205 714 1552 N +ATOM 1575 CA PRO A 195 -5.985 -4.178 39.223 1.00 26.22 C +ANISOU 1575 CA PRO A 195 2785 3648 3529 -343 663 1710 C +ATOM 1576 C PRO A 195 -5.521 -5.148 38.135 1.00 25.47 C +ANISOU 1576 C PRO A 195 2732 3423 3522 -474 415 1640 C +ATOM 1577 O PRO A 195 -4.674 -4.785 37.322 1.00 23.75 O +ANISOU 1577 O PRO A 195 2603 3184 3234 -453 284 1455 O +ATOM 1578 CB PRO A 195 -6.799 -3.050 38.583 1.00 26.19 C +ANISOU 1578 CB PRO A 195 2608 3704 3638 -314 702 1708 C +ATOM 1579 CG PRO A 195 -6.446 -1.835 39.384 1.00 25.82 C +ANISOU 1579 CG PRO A 195 2650 3745 3414 -141 885 1615 C +ATOM 1580 CD PRO A 195 -5.015 -2.018 39.808 1.00 24.49 C +ANISOU 1580 CD PRO A 195 2725 3562 3018 -96 817 1459 C +ATOM 1581 N GLN A 196 -6.071 -6.355 38.149 1.00 27.01 N +ANISOU 1581 N GLN A 196 2869 3524 3867 -607 366 1785 N +ATOM 1582 CA GLN A 196 -5.692 -7.396 37.194 1.00 27.00 C +ANISOU 1582 CA GLN A 196 2933 3368 3955 -736 145 1712 C +ATOM 1583 C GLN A 196 -6.459 -7.130 35.905 1.00 27.08 C +ANISOU 1583 C GLN A 196 2801 3371 4116 -853 1 1686 C +ATOM 1584 O GLN A 196 -7.683 -7.105 35.940 1.00 28.67 O +ANISOU 1584 O GLN A 196 2798 3606 4490 -934 39 1859 O +ATOM 1585 CB GLN A 196 -5.977 -8.772 37.791 1.00 29.06 C +ANISOU 1585 CB GLN A 196 3205 3509 4328 -835 153 1882 C +ATOM 1586 CG GLN A 196 -5.165 -9.908 37.174 1.00 29.14 C +ANISOU 1586 CG GLN A 196 3369 3328 4373 -907 -31 1774 C +ATOM 1587 CD GLN A 196 -5.930 -10.688 36.122 1.00 30.71 C +ANISOU 1587 CD GLN A 196 3489 3386 4793 -1112 -205 1786 C +ATOM 1588 OE1 GLN A 196 -7.021 -11.183 36.388 1.00 33.02 O +ANISOU 1588 OE1 GLN A 196 3629 3645 5270 -1242 -179 1986 O +ATOM 1589 NE2 GLN A 196 -5.369 -10.820 34.924 1.00 29.99 N +ANISOU 1589 NE2 GLN A 196 3502 3212 4681 -1151 -384 1575 N +ATOM 1590 N THR A 197 -5.754 -6.851 34.810 1.00 25.51 N +ANISOU 1590 N THR A 197 2699 3148 3844 -852 -153 1487 N +ATOM 1591 CA THR A 197 -6.387 -6.565 33.503 1.00 25.82 C +ANISOU 1591 CA THR A 197 2635 3195 3979 -964 -318 1454 C +ATOM 1592 C THR A 197 -5.696 -7.363 32.407 1.00 25.56 C +ANISOU 1592 C THR A 197 2766 3032 3911 -1058 -523 1278 C +ATOM 1593 O THR A 197 -4.566 -7.781 32.598 1.00 24.56 O +ANISOU 1593 O THR A 197 2821 2836 3674 -984 -509 1156 O +ATOM 1594 CB THR A 197 -6.367 -5.058 33.172 1.00 24.64 C +ANISOU 1594 CB THR A 197 2428 3184 3748 -848 -268 1399 C +ATOM 1595 OG1 THR A 197 -5.030 -4.529 33.202 1.00 22.62 O +ANISOU 1595 OG1 THR A 197 2355 2947 3292 -715 -235 1215 O +ATOM 1596 CG2 THR A 197 -7.213 -4.270 34.160 1.00 25.41 C +ANISOU 1596 CG2 THR A 197 2355 3390 3907 -755 -56 1566 C +ATOM 1597 N LYS A 198 -6.351 -7.546 31.268 1.00 26.65 N +ANISOU 1597 N LYS A 198 2845 3143 4138 -1212 -711 1263 N +ATOM 1598 CA LYS A 198 -5.698 -8.200 30.120 1.00 26.84 C +ANISOU 1598 CA LYS A 198 3055 3052 4090 -1295 -895 1063 C +ATOM 1599 C LYS A 198 -4.465 -7.408 29.663 1.00 24.78 C +ANISOU 1599 C LYS A 198 2944 2857 3612 -1144 -860 870 C +ATOM 1600 O LYS A 198 -3.409 -8.000 29.443 1.00 24.32 O +ANISOU 1600 O LYS A 198 3073 2700 3465 -1104 -873 713 O +ATOM 1601 CB LYS A 198 -6.639 -8.351 28.925 1.00 28.61 C +ANISOU 1601 CB LYS A 198 3201 3268 4399 -1490 -1120 1071 C +ATOM 1602 CG LYS A 198 -6.053 -9.254 27.842 1.00 29.46 C +ANISOU 1602 CG LYS A 198 3536 3228 4427 -1595 -1299 857 C +ATOM 1603 CD LYS A 198 -6.873 -9.327 26.572 1.00 31.44 C +ANISOU 1603 CD LYS A 198 3754 3489 4700 -1793 -1551 832 C +ATOM 1604 CE LYS A 198 -6.116 -10.091 25.495 1.00 32.25 C +ANISOU 1604 CE LYS A 198 4138 3457 4658 -1861 -1690 572 C +ATOM 1605 NZ LYS A 198 -6.947 -10.349 24.285 1.00 34.74 N +ANISOU 1605 NZ LYS A 198 4459 3764 4975 -2088 -1968 535 N +ATOM 1606 N LEU A 199 -4.634 -6.103 29.492 1.00 23.88 N +ANISOU 1606 N LEU A 199 2735 2897 3440 -1065 -813 896 N +ATOM 1607 CA LEU A 199 -3.617 -5.229 28.885 1.00 22.36 C +ANISOU 1607 CA LEU A 199 2654 2773 3066 -954 -798 739 C +ATOM 1608 C LEU A 199 -3.233 -4.130 29.848 1.00 21.01 C +ANISOU 1608 C LEU A 199 2436 2703 2843 -783 -610 775 C +ATOM 1609 O LEU A 199 -3.793 -4.086 30.940 1.00 21.35 O +ANISOU 1609 O LEU A 199 2376 2767 2967 -748 -491 911 O +ATOM 1610 CB LEU A 199 -4.196 -4.591 27.628 1.00 22.96 C +ANISOU 1610 CB LEU A 199 2676 2927 3120 -1036 -944 739 C +ATOM 1611 CG LEU A 199 -4.759 -5.576 26.609 1.00 24.94 C +ANISOU 1611 CG LEU A 199 2971 3095 3409 -1235 -1166 703 C +ATOM 1612 CD1 LEU A 199 -5.418 -4.812 25.472 1.00 25.82 C +ANISOU 1612 CD1 LEU A 199 3007 3317 3483 -1311 -1322 743 C +ATOM 1613 CD2 LEU A 199 -3.656 -6.497 26.109 1.00 24.89 C +ANISOU 1613 CD2 LEU A 199 3215 2962 3278 -1240 -1200 485 C +ATOM 1614 OXT LEU A 199 -2.378 -3.268 29.507 1.00 19.93 O +ANISOU 1614 OXT LEU A 199 2369 2623 2579 -687 -576 667 O +TER 1615 LEU A 199 +ATOM 1616 N MET C 1 37.822 18.293 20.755 1.00 67.50 N +ANISOU 1616 N MET C 1 5245 9881 10518 -1809 1241 121 N +ATOM 1617 CA MET C 1 36.913 17.982 19.603 1.00 65.77 C +ANISOU 1617 CA MET C 1 5354 9557 10075 -1737 1479 156 C +ATOM 1618 C MET C 1 36.612 16.480 19.560 1.00 64.25 C +ANISOU 1618 C MET C 1 5211 9425 9774 -1529 1526 200 C +ATOM 1619 O MET C 1 37.534 15.669 19.560 1.00 66.33 O +ANISOU 1619 O MET C 1 5234 9737 10228 -1446 1611 260 O +ATOM 1620 CB MET C 1 37.533 18.442 18.296 1.00 67.76 C +ANISOU 1620 CB MET C 1 5595 9692 10458 -1822 1810 220 C +ATOM 1621 N PRO C 2 35.321 16.082 19.563 1.00 61.13 N +ANISOU 1621 N PRO C 2 5112 9017 9095 -1441 1465 173 N +ATOM 1622 CA PRO C 2 34.953 14.671 19.414 1.00 59.38 C +ANISOU 1622 CA PRO C 2 4964 8818 8776 -1257 1531 210 C +ATOM 1623 C PRO C 2 34.595 14.267 17.980 1.00 57.68 C +ANISOU 1623 C PRO C 2 4975 8493 8445 -1216 1831 229 C +ATOM 1624 O PRO C 2 34.092 15.089 17.230 1.00 58.43 O +ANISOU 1624 O PRO C 2 5277 8506 8415 -1311 1917 213 O +ATOM 1625 CB PRO C 2 33.730 14.562 20.316 1.00 57.46 C +ANISOU 1625 CB PRO C 2 4901 8625 8304 -1207 1276 163 C +ATOM 1626 CG PRO C 2 33.066 15.903 20.175 1.00 56.92 C +ANISOU 1626 CG PRO C 2 5015 8489 8121 -1352 1218 101 C +ATOM 1627 CD PRO C 2 34.158 16.913 19.916 1.00 59.20 C +ANISOU 1627 CD PRO C 2 5112 8742 8638 -1507 1295 102 C +ATOM 1628 N ASN C 3 34.838 13.002 17.644 1.00 56.06 N +ANISOU 1628 N ASN C 3 4734 8287 8276 -1070 1976 262 N +ATOM 1629 CA ASN C 3 34.677 12.472 16.276 1.00 54.94 C +ANISOU 1629 CA ASN C 3 4785 8050 8037 -1022 2280 262 C +ATOM 1630 C ASN C 3 33.263 11.937 16.077 1.00 51.35 C +ANISOU 1630 C ASN C 3 4652 7562 7296 -952 2216 217 C +ATOM 1631 O ASN C 3 32.906 10.908 16.682 1.00 50.42 O +ANISOU 1631 O ASN C 3 4520 7474 7163 -826 2113 215 O +ATOM 1632 CB ASN C 3 35.697 11.368 15.981 1.00 56.68 C +ANISOU 1632 CB ASN C 3 4800 8267 8468 -899 2492 303 C +ATOM 1633 N TYR C 4 32.493 12.614 15.227 1.00 49.09 N +ANISOU 1633 N TYR C 4 4640 7211 6801 -1034 2279 192 N +ATOM 1634 CA TYR C 4 31.103 12.248 14.926 1.00 46.36 C +ANISOU 1634 CA TYR C 4 4600 6829 6184 -990 2212 150 C +ATOM 1635 C TYR C 4 30.974 11.729 13.497 1.00 46.54 C +ANISOU 1635 C TYR C 4 4832 6778 6070 -962 2480 129 C +ATOM 1636 O TYR C 4 31.469 12.372 12.575 1.00 47.48 O +ANISOU 1636 O TYR C 4 4994 6863 6183 -1042 2680 154 O +ATOM 1637 CB TYR C 4 30.186 13.458 15.097 1.00 44.67 C +ANISOU 1637 CB TYR C 4 4547 6603 5820 -1100 2039 141 C +ATOM 1638 CG TYR C 4 29.869 13.805 16.527 1.00 43.33 C +ANISOU 1638 CG TYR C 4 4267 6502 5692 -1107 1749 126 C +ATOM 1639 CD1 TYR C 4 30.268 15.019 17.077 1.00 43.96 C +ANISOU 1639 CD1 TYR C 4 4229 6597 5874 -1227 1643 124 C +ATOM 1640 CD2 TYR C 4 29.170 12.923 17.335 1.00 41.64 C +ANISOU 1640 CD2 TYR C 4 4073 6334 5413 -997 1587 110 C +ATOM 1641 CE1 TYR C 4 29.962 15.350 18.388 1.00 42.97 C +ANISOU 1641 CE1 TYR C 4 4026 6539 5759 -1236 1381 89 C +ATOM 1642 CE2 TYR C 4 28.879 13.234 18.652 1.00 40.80 C +ANISOU 1642 CE2 TYR C 4 3882 6303 5316 -999 1337 98 C +ATOM 1643 CZ TYR C 4 29.266 14.453 19.175 1.00 41.37 C +ANISOU 1643 CZ TYR C 4 3854 6398 5464 -1117 1231 79 C +ATOM 1644 OH TYR C 4 28.959 14.779 20.470 1.00 40.66 O +ANISOU 1644 OH TYR C 4 3704 6386 5356 -1121 988 47 O +ATOM 1645 N LYS C 5 30.283 10.601 13.336 1.00 45.09 N +ANISOU 1645 N LYS C 5 4789 6570 5772 -854 2479 81 N +ATOM 1646 CA LYS C 5 29.938 10.057 12.015 1.00 45.50 C +ANISOU 1646 CA LYS C 5 5090 6555 5643 -831 2691 29 C +ATOM 1647 C LYS C 5 28.481 9.603 12.026 1.00 43.59 C +ANISOU 1647 C LYS C 5 5091 6289 5179 -800 2521 -25 C +ATOM 1648 O LYS C 5 28.124 8.674 12.791 1.00 42.28 O +ANISOU 1648 O LYS C 5 4865 6124 5072 -705 2399 -44 O +ATOM 1649 CB LYS C 5 30.850 8.889 11.647 1.00 47.38 C +ANISOU 1649 CB LYS C 5 5212 6758 6030 -720 2934 2 C +ATOM 1650 CG LYS C 5 30.547 8.237 10.306 1.00 48.29 C +ANISOU 1650 CG LYS C 5 5593 6802 5951 -691 3165 -80 C +ATOM 1651 CD LYS C 5 31.398 7.015 10.100 1.00 50.23 C +ANISOU 1651 CD LYS C 5 5712 6997 6372 -565 3396 -120 C +ATOM 1652 CE LYS C 5 31.222 6.436 8.713 1.00 51.89 C +ANISOU 1652 CE LYS C 5 6193 7137 6385 -545 3656 -226 C +ATOM 1653 NZ LYS C 5 32.023 5.199 8.555 1.00 53.84 N +ANISOU 1653 NZ LYS C 5 6318 7313 6825 -410 3893 -279 N +ATOM 1654 N LEU C 6 27.681 10.246 11.171 1.00 42.88 N +ANISOU 1654 N LEU C 6 5261 6178 4851 -880 2518 -36 N +ATOM 1655 CA LEU C 6 26.256 9.964 11.013 1.00 41.18 C +ANISOU 1655 CA LEU C 6 5283 5941 4420 -871 2357 -82 C +ATOM 1656 C LEU C 6 26.053 9.086 9.792 1.00 42.53 C +ANISOU 1656 C LEU C 6 5670 6061 4426 -838 2537 -167 C +ATOM 1657 O LEU C 6 26.443 9.476 8.689 1.00 44.22 O +ANISOU 1657 O LEU C 6 6010 6269 4523 -889 2734 -166 O +ATOM 1658 CB LEU C 6 25.492 11.275 10.850 1.00 40.27 C +ANISOU 1658 CB LEU C 6 5307 5837 4155 -977 2220 -31 C +ATOM 1659 CG LEU C 6 23.989 11.164 10.590 1.00 38.96 C +ANISOU 1659 CG LEU C 6 5378 5654 3772 -980 2047 -61 C +ATOM 1660 CD1 LEU C 6 23.264 10.587 11.803 1.00 37.17 C +ANISOU 1660 CD1 LEU C 6 5058 5439 3626 -913 1827 -79 C +ATOM 1661 CD2 LEU C 6 23.423 12.519 10.201 1.00 38.69 C +ANISOU 1661 CD2 LEU C 6 5477 5617 3605 -1078 1967 8 C +ATOM 1662 N THR C 7 25.424 7.934 10.002 1.00 42.29 N +ANISOU 1662 N THR C 7 5689 5992 4384 -759 2468 -240 N +ATOM 1663 CA THR C 7 25.096 6.972 8.938 1.00 43.74 C +ANISOU 1663 CA THR C 7 6090 6115 4415 -729 2604 -355 C +ATOM 1664 C THR C 7 23.581 6.922 8.768 1.00 42.61 C +ANISOU 1664 C THR C 7 6165 5960 4064 -765 2384 -395 C +ATOM 1665 O THR C 7 22.870 6.561 9.725 1.00 40.61 O +ANISOU 1665 O THR C 7 5837 5698 3895 -729 2181 -384 O +ATOM 1666 CB THR C 7 25.650 5.575 9.257 1.00 44.63 C +ANISOU 1666 CB THR C 7 6071 6162 4722 -608 2724 -418 C +ATOM 1667 OG1 THR C 7 27.069 5.675 9.412 1.00 46.01 O +ANISOU 1667 OG1 THR C 7 6017 6353 5110 -571 2921 -366 O +ATOM 1668 CG2 THR C 7 25.324 4.569 8.165 1.00 45.99 C +ANISOU 1668 CG2 THR C 7 6475 6252 4745 -583 2872 -564 C +ATOM 1669 N TYR C 8 23.114 7.290 7.577 1.00 43.73 N +ANISOU 1669 N TYR C 8 6564 6106 3942 -835 2426 -430 N +ATOM 1670 CA TYR C 8 21.700 7.157 7.177 1.00 43.38 C +ANISOU 1670 CA TYR C 8 6742 6052 3685 -874 2230 -480 C +ATOM 1671 C TYR C 8 21.632 6.982 5.660 1.00 46.22 C +ANISOU 1671 C TYR C 8 7383 6410 3769 -916 2378 -570 C +ATOM 1672 O TYR C 8 22.674 6.941 5.006 1.00 48.32 O +ANISOU 1672 O TYR C 8 7663 6677 4020 -906 2647 -590 O +ATOM 1673 CB TYR C 8 20.909 8.384 7.634 1.00 41.40 C +ANISOU 1673 CB TYR C 8 6490 5851 3386 -937 1996 -364 C +ATOM 1674 CG TYR C 8 19.397 8.263 7.557 1.00 40.19 C +ANISOU 1674 CG TYR C 8 6486 5689 3093 -963 1751 -389 C +ATOM 1675 CD1 TYR C 8 18.709 7.260 8.249 1.00 38.94 C +ANISOU 1675 CD1 TYR C 8 6267 5486 3043 -910 1622 -449 C +ATOM 1676 CD2 TYR C 8 18.647 9.176 6.817 1.00 40.15 C +ANISOU 1676 CD2 TYR C 8 6666 5719 2869 -1038 1644 -334 C +ATOM 1677 CE1 TYR C 8 17.325 7.163 8.188 1.00 38.26 C +ANISOU 1677 CE1 TYR C 8 6289 5389 2859 -940 1400 -465 C +ATOM 1678 CE2 TYR C 8 17.266 9.088 6.751 1.00 39.53 C +ANISOU 1678 CE2 TYR C 8 6695 5637 2688 -1059 1409 -346 C +ATOM 1679 CZ TYR C 8 16.604 8.079 7.432 1.00 38.53 C +ANISOU 1679 CZ TYR C 8 6494 5464 2680 -1014 1289 -417 C +ATOM 1680 OH TYR C 8 15.236 7.997 7.359 1.00 37.88 O +ANISOU 1680 OH TYR C 8 6496 5374 2520 -1042 1060 -425 O +ATOM 1681 N PHE C 9 20.425 6.860 5.114 1.00 47.10 N +ANISOU 1681 N PHE C 9 7709 6521 3663 -961 2205 -623 N +ATOM 1682 CA PHE C 9 20.201 6.925 3.656 1.00 49.86 C +ANISOU 1682 CA PHE C 9 8356 6899 3687 -1019 2287 -690 C +ATOM 1683 C PHE C 9 20.439 8.344 3.150 1.00 50.62 C +ANISOU 1683 C PHE C 9 8521 7070 3638 -1087 2322 -539 C +ATOM 1684 O PHE C 9 20.548 9.296 3.946 1.00 48.76 O +ANISOU 1684 O PHE C 9 8117 6852 3555 -1099 2236 -399 O +ATOM 1685 CB PHE C 9 18.776 6.502 3.293 1.00 50.23 C +ANISOU 1685 CB PHE C 9 8590 6938 3555 -1059 2040 -772 C +ATOM 1686 CG PHE C 9 18.447 5.080 3.659 1.00 50.63 C +ANISOU 1686 CG PHE C 9 8602 6895 3740 -1009 2009 -926 C +ATOM 1687 CD1 PHE C 9 17.516 4.798 4.654 1.00 48.77 C +ANISOU 1687 CD1 PHE C 9 8237 6622 3669 -995 1764 -901 C +ATOM 1688 CD2 PHE C 9 19.078 4.021 3.017 1.00 52.92 C +ANISOU 1688 CD2 PHE C 9 8982 7121 4005 -973 2242 -1093 C +ATOM 1689 CE1 PHE C 9 17.210 3.485 4.987 1.00 48.97 C +ANISOU 1689 CE1 PHE C 9 8224 6545 3835 -953 1747 -1027 C +ATOM 1690 CE2 PHE C 9 18.780 2.708 3.354 1.00 53.18 C +ANISOU 1690 CE2 PHE C 9 8977 7041 4187 -927 2221 -1232 C +ATOM 1691 CZ PHE C 9 17.848 2.442 4.342 1.00 51.25 C +ANISOU 1691 CZ PHE C 9 8602 6756 4112 -920 1971 -1192 C +ATOM 1692 N ASN C 10 20.513 8.475 1.828 1.00 53.36 N +ANISOU 1692 N ASN C 10 9126 7458 3689 -1130 2453 -571 N +ATOM 1693 CA ASN C 10 20.549 9.791 1.177 1.00 54.40 C +ANISOU 1693 CA ASN C 10 9375 7657 3634 -1199 2471 -413 C +ATOM 1694 C ASN C 10 19.130 10.362 1.133 1.00 53.37 C +ANISOU 1694 C ASN C 10 9363 7559 3355 -1248 2139 -343 C +ATOM 1695 O ASN C 10 18.426 10.207 0.131 1.00 55.25 O +ANISOU 1695 O ASN C 10 9860 7841 3290 -1286 2060 -389 O +ATOM 1696 CB ASN C 10 21.186 9.716 -0.207 1.00 57.66 C +ANISOU 1696 CB ASN C 10 10025 8112 3770 -1221 2750 -455 C +ATOM 1697 CG ASN C 10 21.269 11.072 -0.878 1.00 58.91 C +ANISOU 1697 CG ASN C 10 10303 8333 3744 -1289 2789 -265 C +ATOM 1698 OD1 ASN C 10 21.440 12.097 -0.215 1.00 57.40 O +ANISOU 1698 OD1 ASN C 10 9942 8130 3736 -1310 2732 -102 O +ATOM 1699 ND2 ASN C 10 21.145 11.085 -2.197 1.00 61.73 N +ANISOU 1699 ND2 ASN C 10 10964 8756 3734 -1324 2886 -284 N +ATOM 1700 N MET C 11 18.730 10.981 2.237 1.00 51.06 N +ANISOU 1700 N MET C 11 8874 7245 3281 -1242 1947 -239 N +ATOM 1701 CA MET C 11 17.488 11.779 2.336 1.00 50.37 C +ANISOU 1701 CA MET C 11 8844 7177 3116 -1279 1655 -131 C +ATOM 1702 C MET C 11 17.410 12.451 3.707 1.00 46.06 C +ANISOU 1702 C MET C 11 8041 6593 2864 -1258 1533 -35 C +ATOM 1703 O MET C 11 18.228 12.143 4.577 1.00 44.99 O +ANISOU 1703 O MET C 11 7694 6429 2969 -1219 1640 -69 O +ATOM 1704 CB MET C 11 16.230 10.932 2.113 1.00 51.55 C +ANISOU 1704 CB MET C 11 9115 7329 3142 -1280 1424 -243 C +ATOM 1705 CG MET C 11 16.068 9.775 3.066 1.00 50.98 C +ANISOU 1705 CG MET C 11 8875 7194 3300 -1226 1371 -374 C +ATOM 1706 SD MET C 11 14.495 8.953 2.760 1.00 53.01 S +ANISOU 1706 SD MET C 11 9264 7443 3433 -1252 1082 -483 S +ATOM 1707 CE MET C 11 14.563 7.735 4.062 1.00 51.03 C +ANISOU 1707 CE MET C 11 8772 7098 3518 -1181 1085 -590 C +ATOM 1708 N ARG C 12 16.456 13.358 3.882 1.00 43.90 N +ANISOU 1708 N ARG C 12 7787 6322 2569 -1282 1314 81 N +ATOM 1709 CA ARG C 12 16.260 14.051 5.173 1.00 41.15 C +ANISOU 1709 CA ARG C 12 7221 5935 2478 -1263 1191 157 C +ATOM 1710 C ARG C 12 15.810 13.020 6.218 1.00 38.34 C +ANISOU 1710 C ARG C 12 6714 5557 2293 -1205 1074 46 C +ATOM 1711 O ARG C 12 16.614 12.641 7.082 1.00 36.69 O +ANISOU 1711 O ARG C 12 6320 5334 2286 -1167 1174 4 O +ATOM 1712 CB ARG C 12 15.271 15.217 5.038 1.00 41.12 C +ANISOU 1712 CB ARG C 12 7287 5924 2412 -1291 997 301 C +ATOM 1713 CG ARG C 12 15.721 16.306 4.073 1.00 42.99 C +ANISOU 1713 CG ARG C 12 7664 6169 2501 -1345 1115 444 C +ATOM 1714 CD ARG C 12 14.806 17.521 4.086 1.00 43.10 C +ANISOU 1714 CD ARG C 12 7712 6150 2511 -1358 931 606 C +ATOM 1715 NE ARG C 12 13.405 17.175 3.867 1.00 43.14 N +ANISOU 1715 NE ARG C 12 7806 6181 2404 -1339 674 598 N +ATOM 1716 CZ ARG C 12 12.855 16.824 2.700 1.00 45.35 C +ANISOU 1716 CZ ARG C 12 8306 6524 2399 -1360 602 600 C +ATOM 1717 NH1 ARG C 12 13.573 16.756 1.577 1.00 47.44 N +ANISOU 1717 NH1 ARG C 12 8756 6841 2425 -1396 784 609 N +ATOM 1718 NH2 ARG C 12 11.560 16.523 2.664 1.00 45.27 N +ANISOU 1718 NH2 ARG C 12 8328 6532 2340 -1346 343 589 N +ATOM 1719 N GLY C 13 14.571 12.547 6.099 1.00 37.54 N +ANISOU 1719 N GLY C 13 6690 5456 2114 -1201 870 10 N +ATOM 1720 CA GLY C 13 14.025 11.472 6.937 1.00 36.14 C +ANISOU 1720 CA GLY C 13 6398 5251 2081 -1153 767 -87 C +ATOM 1721 C GLY C 13 14.305 11.643 8.419 1.00 34.02 C +ANISOU 1721 C GLY C 13 5885 4963 2077 -1103 754 -55 C +ATOM 1722 O GLY C 13 14.246 12.758 8.931 1.00 33.23 O +ANISOU 1722 O GLY C 13 5714 4864 2048 -1111 701 44 O +ATOM 1723 N ARG C 14 14.630 10.541 9.086 1.00 33.32 N +ANISOU 1723 N ARG C 14 5678 4854 2127 -1050 807 -141 N +ATOM 1724 CA ARG C 14 14.780 10.507 10.549 1.00 31.52 C +ANISOU 1724 CA ARG C 14 5228 4622 2125 -994 770 -115 C +ATOM 1725 C ARG C 14 16.147 11.033 11.002 1.00 30.46 C +ANISOU 1725 C ARG C 14 4961 4511 2100 -988 924 -82 C +ATOM 1726 O ARG C 14 16.307 11.299 12.184 1.00 29.18 O +ANISOU 1726 O ARG C 14 4629 4364 2092 -956 873 -49 O +ATOM 1727 CB ARG C 14 14.523 9.092 11.062 1.00 31.90 C +ANISOU 1727 CB ARG C 14 5207 4636 2277 -937 755 -196 C +ATOM 1728 CG ARG C 14 13.076 8.661 10.861 1.00 32.85 C +ANISOU 1728 CG ARG C 14 5409 4727 2346 -952 572 -219 C +ATOM 1729 CD ARG C 14 12.768 7.311 11.502 1.00 33.41 C +ANISOU 1729 CD ARG C 14 5390 4743 2559 -900 557 -281 C +ATOM 1730 NE ARG C 14 11.341 7.157 11.792 1.00 33.79 N +ANISOU 1730 NE ARG C 14 5432 4767 2637 -910 363 -262 N +ATOM 1731 CZ ARG C 14 10.687 7.776 12.780 1.00 33.10 C +ANISOU 1731 CZ ARG C 14 5230 4702 2645 -885 248 -169 C +ATOM 1732 NH1 ARG C 14 11.317 8.605 13.611 1.00 31.98 N +ANISOU 1732 NH1 ARG C 14 4980 4606 2564 -852 292 -100 N +ATOM 1733 NH2 ARG C 14 9.385 7.570 12.925 1.00 33.59 N +ANISOU 1733 NH2 ARG C 14 5282 4736 2743 -895 91 -153 N +ATOM 1734 N ALA C 15 17.098 11.190 10.078 1.00 30.65 N +ANISOU 1734 N ALA C 15 5059 4542 2044 -1021 1108 -91 N +ATOM 1735 CA ALA C 15 18.435 11.731 10.386 1.00 30.16 C +ANISOU 1735 CA ALA C 15 4858 4497 2102 -1030 1263 -55 C +ATOM 1736 C ALA C 15 18.433 13.257 10.469 1.00 29.11 C +ANISOU 1736 C ALA C 15 4721 4367 1969 -1093 1217 45 C +ATOM 1737 O ALA C 15 19.329 13.819 11.102 1.00 28.46 O +ANISOU 1737 O ALA C 15 4481 4295 2038 -1107 1276 74 O +ATOM 1738 CB ALA C 15 19.440 11.269 9.353 1.00 31.89 C +ANISOU 1738 CB ALA C 15 5148 4715 2254 -1038 1505 -100 C +ATOM 1739 N GLU C 16 17.455 13.903 9.831 1.00 28.49 N +ANISOU 1739 N GLU C 16 4810 4276 1738 -1132 1108 98 N +ATOM 1740 CA GLU C 16 17.485 15.354 9.611 1.00 28.65 C +ANISOU 1740 CA GLU C 16 4866 4274 1743 -1193 1099 207 C +ATOM 1741 C GLU C 16 17.496 16.160 10.909 1.00 27.12 C +ANISOU 1741 C GLU C 16 4496 4062 1744 -1191 1002 234 C +ATOM 1742 O GLU C 16 18.129 17.217 10.934 1.00 27.63 O +ANISOU 1742 O GLU C 16 4518 4098 1881 -1246 1069 292 O +ATOM 1743 CB GLU C 16 16.318 15.794 8.730 1.00 29.20 C +ANISOU 1743 CB GLU C 16 5139 4332 1620 -1217 974 272 C +ATOM 1744 CG GLU C 16 16.528 17.149 8.075 1.00 30.51 C +ANISOU 1744 CG GLU C 16 5394 4468 1729 -1280 1027 403 C +ATOM 1745 CD GLU C 16 17.722 17.224 7.128 1.00 32.45 C +ANISOU 1745 CD GLU C 16 5707 4728 1894 -1326 1277 426 C +ATOM 1746 OE1 GLU C 16 18.324 16.177 6.817 1.00 32.96 O +ANISOU 1746 OE1 GLU C 16 5777 4829 1916 -1304 1412 330 O +ATOM 1747 OE2 GLU C 16 18.053 18.338 6.685 1.00 33.63 O +ANISOU 1747 OE2 GLU C 16 5902 4842 2031 -1382 1351 544 O +ATOM 1748 N ILE C 17 16.818 15.682 11.954 1.00 25.29 N +ANISOU 1748 N ILE C 17 4170 3841 1595 -1133 856 189 N +ATOM 1749 CA ILE C 17 16.798 16.393 13.247 1.00 24.12 C +ANISOU 1749 CA ILE C 17 3871 3687 1605 -1125 766 194 C +ATOM 1750 C ILE C 17 18.224 16.426 13.807 1.00 24.39 C +ANISOU 1750 C ILE C 17 3735 3750 1781 -1143 884 164 C +ATOM 1751 O ILE C 17 18.639 17.452 14.371 1.00 24.32 O +ANISOU 1751 O ILE C 17 3640 3721 1879 -1189 871 179 O +ATOM 1752 CB ILE C 17 15.759 15.801 14.245 1.00 22.73 C +ANISOU 1752 CB ILE C 17 3638 3528 1467 -1053 606 160 C +ATOM 1753 CG1 ILE C 17 15.676 16.631 15.534 1.00 21.97 C +ANISOU 1753 CG1 ILE C 17 3420 3431 1497 -1045 521 157 C +ATOM 1754 CG2 ILE C 17 16.048 14.346 14.592 1.00 22.33 C +ANISOU 1754 CG2 ILE C 17 3514 3522 1448 -991 642 96 C +ATOM 1755 CD1 ILE C 17 15.195 18.062 15.361 1.00 22.28 C +ANISOU 1755 CD1 ILE C 17 3525 3399 1542 -1091 472 215 C +ATOM 1756 N ILE C 18 18.976 15.347 13.603 1.00 24.64 N +ANISOU 1756 N ILE C 18 3717 3819 1826 -1111 1000 120 N +ATOM 1757 CA ILE C 18 20.379 15.285 14.058 1.00 25.46 C +ANISOU 1757 CA ILE C 18 3636 3954 2081 -1120 1114 102 C +ATOM 1758 C ILE C 18 21.232 16.308 13.284 1.00 27.16 C +ANISOU 1758 C ILE C 18 3870 4134 2314 -1214 1260 154 C +ATOM 1759 O ILE C 18 22.071 17.022 13.893 1.00 27.36 O +ANISOU 1759 O ILE C 18 3737 4161 2496 -1264 1275 159 O +ATOM 1760 CB ILE C 18 20.939 13.851 13.948 1.00 25.70 C +ANISOU 1760 CB ILE C 18 3608 4017 2139 -1049 1218 54 C +ATOM 1761 CG1 ILE C 18 20.116 12.892 14.820 1.00 24.31 C +ANISOU 1761 CG1 ILE C 18 3398 3862 1976 -961 1077 22 C +ATOM 1762 CG2 ILE C 18 22.406 13.815 14.366 1.00 26.72 C +ANISOU 1762 CG2 ILE C 18 3525 4180 2445 -1053 1334 52 C +ATOM 1763 CD1 ILE C 18 20.376 11.438 14.565 1.00 24.78 C +ANISOU 1763 CD1 ILE C 18 3446 3917 2053 -888 1171 -21 C +ATOM 1764 N ARG C 19 20.998 16.400 11.978 1.00 28.22 N +ANISOU 1764 N ARG C 19 4195 4239 2289 -1242 1358 194 N +ATOM 1765 CA ARG C 19 21.752 17.308 11.111 1.00 30.18 C +ANISOU 1765 CA ARG C 19 4485 4449 2530 -1328 1523 267 C +ATOM 1766 C ARG C 19 21.463 18.767 11.487 1.00 29.97 C +ANISOU 1766 C ARG C 19 4450 4360 2576 -1397 1428 332 C +ATOM 1767 O ARG C 19 22.405 19.567 11.550 1.00 30.98 O +ANISOU 1767 O ARG C 19 4473 4454 2843 -1472 1529 365 O +ATOM 1768 CB ARG C 19 21.443 17.017 9.643 1.00 31.69 C +ANISOU 1768 CB ARG C 19 4912 4637 2489 -1333 1636 299 C +ATOM 1769 CG ARG C 19 21.734 15.578 9.219 1.00 32.31 C +ANISOU 1769 CG ARG C 19 5018 4757 2500 -1268 1748 211 C +ATOM 1770 CD ARG C 19 21.667 15.428 7.711 1.00 34.36 C +ANISOU 1770 CD ARG C 19 5516 5020 2519 -1290 1895 230 C +ATOM 1771 NE ARG C 19 21.857 14.050 7.240 1.00 35.20 N +ANISOU 1771 NE ARG C 19 5678 5149 2547 -1229 2006 120 N +ATOM 1772 CZ ARG C 19 20.956 13.309 6.579 1.00 35.48 C +ANISOU 1772 CZ ARG C 19 5913 5192 2374 -1205 1938 55 C +ATOM 1773 NH1 ARG C 19 19.736 13.771 6.315 1.00 35.08 N +ANISOU 1773 NH1 ARG C 19 6016 5142 2168 -1231 1739 100 N +ATOM 1774 NH2 ARG C 19 21.281 12.081 6.189 1.00 36.23 N +ANISOU 1774 NH2 ARG C 19 6045 5287 2433 -1155 2068 -60 N +ATOM 1775 N TYR C 20 20.205 19.096 11.780 1.00 28.84 N +ANISOU 1775 N TYR C 20 4398 4192 2367 -1372 1242 344 N +ATOM 1776 CA TYR C 20 19.827 20.459 12.239 1.00 28.84 C +ANISOU 1776 CA TYR C 20 4388 4113 2456 -1422 1147 392 C +ATOM 1777 C TYR C 20 20.540 20.796 13.548 1.00 28.22 C +ANISOU 1777 C TYR C 20 4090 4040 2590 -1446 1106 318 C +ATOM 1778 O TYR C 20 21.029 21.906 13.712 1.00 28.87 O +ANISOU 1778 O TYR C 20 4117 4051 2800 -1528 1136 343 O +ATOM 1779 CB TYR C 20 18.324 20.597 12.479 1.00 27.86 C +ANISOU 1779 CB TYR C 20 4366 3966 2253 -1369 955 406 C +ATOM 1780 CG TYR C 20 17.478 20.940 11.281 1.00 28.77 C +ANISOU 1780 CG TYR C 20 4694 4043 2194 -1374 939 513 C +ATOM 1781 CD1 TYR C 20 17.705 20.346 10.051 1.00 30.00 C +ANISOU 1781 CD1 TYR C 20 4986 4239 2170 -1382 1052 546 C +ATOM 1782 CD2 TYR C 20 16.393 21.804 11.402 1.00 28.59 C +ANISOU 1782 CD2 TYR C 20 4736 3949 2178 -1362 800 580 C +ATOM 1783 CE1 TYR C 20 16.900 20.633 8.958 1.00 31.13 C +ANISOU 1783 CE1 TYR C 20 5334 4368 2123 -1386 1012 647 C +ATOM 1784 CE2 TYR C 20 15.583 22.102 10.316 1.00 29.64 C +ANISOU 1784 CE2 TYR C 20 5053 4057 2152 -1359 758 696 C +ATOM 1785 CZ TYR C 20 15.836 21.509 9.088 1.00 30.87 C +ANISOU 1785 CZ TYR C 20 5351 4270 2106 -1374 854 731 C +ATOM 1786 OH TYR C 20 15.052 21.769 7.995 1.00 31.97 O +ANISOU 1786 OH TYR C 20 5683 4407 2058 -1373 795 847 O +ATOM 1787 N ILE C 21 20.569 19.839 14.472 1.00 26.87 N +ANISOU 1787 N ILE C 21 3802 3952 2454 -1377 1029 231 N +ATOM 1788 CA ILE C 21 21.221 20.039 15.782 1.00 26.67 C +ANISOU 1788 CA ILE C 21 3574 3962 2597 -1391 961 157 C +ATOM 1789 C ILE C 21 22.726 20.276 15.585 1.00 28.25 C +ANISOU 1789 C ILE C 21 3625 4165 2941 -1469 1110 162 C +ATOM 1790 O ILE C 21 23.299 21.164 16.231 1.00 28.59 O +ANISOU 1790 O ILE C 21 3546 4180 3137 -1546 1076 131 O +ATOM 1791 CB ILE C 21 20.911 18.874 16.751 1.00 25.20 C +ANISOU 1791 CB ILE C 21 3305 3873 2394 -1288 853 91 C +ATOM 1792 CG1 ILE C 21 19.448 18.949 17.205 1.00 23.77 C +ANISOU 1792 CG1 ILE C 21 3228 3675 2126 -1231 698 85 C +ATOM 1793 CG2 ILE C 21 21.845 18.901 17.952 1.00 25.51 C +ANISOU 1793 CG2 ILE C 21 3128 3979 2582 -1301 801 27 C +ATOM 1794 CD1 ILE C 21 18.879 17.644 17.713 1.00 22.57 C +ANISOU 1794 CD1 ILE C 21 3060 3598 1918 -1126 630 59 C +ATOM 1795 N PHE C 22 23.349 19.495 14.707 1.00 29.14 N +ANISOU 1795 N PHE C 22 3747 4308 3017 -1452 1276 192 N +ATOM 1796 CA PHE C 22 24.782 19.670 14.389 1.00 31.08 C +ANISOU 1796 CA PHE C 22 3844 4554 3411 -1521 1452 211 C +ATOM 1797 C PHE C 22 25.049 21.040 13.771 1.00 32.58 C +ANISOU 1797 C PHE C 22 4084 4638 3656 -1641 1543 285 C +ATOM 1798 O PHE C 22 25.978 21.734 14.216 1.00 33.89 O +ANISOU 1798 O PHE C 22 4074 4777 4023 -1730 1569 273 O +ATOM 1799 CB PHE C 22 25.289 18.570 13.452 1.00 31.71 C +ANISOU 1799 CB PHE C 22 3952 4671 3423 -1467 1644 228 C +ATOM 1800 CG PHE C 22 25.620 17.264 14.122 1.00 31.05 C +ANISOU 1800 CG PHE C 22 3727 4673 3396 -1366 1614 166 C +ATOM 1801 CD1 PHE C 22 25.430 16.073 13.437 1.00 30.94 C +ANISOU 1801 CD1 PHE C 22 3812 4677 3265 -1281 1714 151 C +ATOM 1802 CD2 PHE C 22 26.160 17.212 15.411 1.00 30.92 C +ANISOU 1802 CD2 PHE C 22 3480 4716 3549 -1356 1489 123 C +ATOM 1803 CE1 PHE C 22 25.773 14.861 14.012 1.00 30.67 C +ANISOU 1803 CE1 PHE C 22 3644 4698 3309 -1183 1705 107 C +ATOM 1804 CE2 PHE C 22 26.480 15.998 15.998 1.00 30.59 C +ANISOU 1804 CE2 PHE C 22 3307 4751 3562 -1254 1465 93 C +ATOM 1805 CZ PHE C 22 26.292 14.822 15.292 1.00 30.48 C +ANISOU 1805 CZ PHE C 22 3388 4734 3457 -1165 1581 92 C +ATOM 1806 N ALA C 23 24.248 21.433 12.788 1.00 32.82 N +ANISOU 1806 N ALA C 23 4343 4606 3522 -1647 1581 366 N +ATOM 1807 CA ALA C 23 24.358 22.770 12.181 1.00 34.57 C +ANISOU 1807 CA ALA C 23 4635 4711 3787 -1751 1662 465 C +ATOM 1808 C ALA C 23 24.200 23.861 13.239 1.00 34.70 C +ANISOU 1808 C ALA C 23 4558 4651 3975 -1812 1510 420 C +ATOM 1809 O ALA C 23 25.061 24.756 13.336 1.00 36.31 O +ANISOU 1809 O ALA C 23 4644 4779 4371 -1923 1586 436 O +ATOM 1810 CB ALA C 23 23.337 22.948 11.084 1.00 34.64 C +ANISOU 1810 CB ALA C 23 4912 4681 3567 -1726 1675 568 C +ATOM 1811 N TYR C 24 23.146 23.779 14.042 1.00 33.36 N +ANISOU 1811 N TYR C 24 4432 4495 3748 -1745 1308 355 N +ATOM 1812 CA TYR C 24 22.814 24.853 14.996 1.00 33.62 C +ANISOU 1812 CA TYR C 24 4419 4443 3912 -1791 1171 300 C +ATOM 1813 C TYR C 24 23.907 25.004 16.053 1.00 34.66 C +ANISOU 1813 C TYR C 24 4311 4609 4248 -1859 1136 189 C +ATOM 1814 O TYR C 24 24.218 26.137 16.446 1.00 35.53 O +ANISOU 1814 O TYR C 24 4361 4614 4523 -1961 1116 158 O +ATOM 1815 CB TYR C 24 21.444 24.631 15.640 1.00 31.66 C +ANISOU 1815 CB TYR C 24 4262 4214 3553 -1692 985 252 C +ATOM 1816 CG TYR C 24 21.058 25.679 16.656 1.00 31.66 C +ANISOU 1816 CG TYR C 24 4228 4127 3675 -1724 861 176 C +ATOM 1817 CD1 TYR C 24 20.370 26.824 16.285 1.00 32.38 C +ANISOU 1817 CD1 TYR C 24 4442 4063 3798 -1753 858 244 C +ATOM 1818 CD2 TYR C 24 21.384 25.525 17.999 1.00 31.36 C +ANISOU 1818 CD2 TYR C 24 4038 4159 3716 -1722 747 32 C +ATOM 1819 CE1 TYR C 24 20.020 27.788 17.218 1.00 32.64 C +ANISOU 1819 CE1 TYR C 24 4447 3997 3955 -1778 762 156 C +ATOM 1820 CE2 TYR C 24 21.029 26.473 18.941 1.00 31.61 C +ANISOU 1820 CE2 TYR C 24 4055 4114 3840 -1752 641 -62 C +ATOM 1821 CZ TYR C 24 20.348 27.602 18.546 1.00 32.28 C +ANISOU 1821 CZ TYR C 24 4264 4028 3971 -1780 657 -8 C +ATOM 1822 OH TYR C 24 20.005 28.528 19.485 1.00 33.12 O +ANISOU 1822 OH TYR C 24 4360 4042 4179 -1805 569 -119 O +ATOM 1823 N LEU C 25 24.472 23.883 16.494 1.00 34.75 N +ANISOU 1823 N LEU C 25 4187 4758 4255 -1804 1123 131 N +ATOM 1824 CA LEU C 25 25.532 23.890 17.510 1.00 36.37 C +ANISOU 1824 CA LEU C 25 4149 5026 4641 -1857 1064 35 C +ATOM 1825 C LEU C 25 26.918 24.046 16.886 1.00 39.13 C +ANISOU 1825 C LEU C 25 4349 5357 5159 -1953 1248 87 C +ATOM 1826 O LEU C 25 27.898 24.030 17.631 1.00 40.48 O +ANISOU 1826 O LEU C 25 4293 5585 5503 -2004 1202 20 O +ATOM 1827 CB LEU C 25 25.470 22.602 18.331 1.00 35.05 C +ANISOU 1827 CB LEU C 25 3896 5016 4402 -1739 954 -26 C +ATOM 1828 CG LEU C 25 24.220 22.403 19.180 1.00 33.30 C +ANISOU 1828 CG LEU C 25 3777 4829 4044 -1648 773 -84 C +ATOM 1829 CD1 LEU C 25 24.313 21.049 19.861 1.00 32.40 C +ANISOU 1829 CD1 LEU C 25 3569 4865 3875 -1536 703 -111 C +ATOM 1830 CD2 LEU C 25 24.050 23.515 20.208 1.00 33.65 C +ANISOU 1830 CD2 LEU C 25 3789 4826 4171 -1717 632 -185 C +ATOM 1831 N ASP C 26 26.986 24.167 15.557 1.00 40.82 N +ANISOU 1831 N ASP C 26 4686 5505 5319 -1973 1451 208 N +ATOM 1832 CA ASP C 26 28.234 24.336 14.798 1.00 43.70 C +ANISOU 1832 CA ASP C 26 4931 5841 5831 -2060 1675 281 C +ATOM 1833 C ASP C 26 29.231 23.221 15.132 1.00 44.55 C +ANISOU 1833 C ASP C 26 4818 6081 6027 -2010 1715 239 C +ATOM 1834 O ASP C 26 30.366 23.501 15.540 1.00 45.97 O +ANISOU 1834 O ASP C 26 4753 6269 6444 -2096 1739 215 O +ATOM 1835 CB ASP C 26 28.810 25.734 15.039 1.00 45.78 C +ANISOU 1835 CB ASP C 26 5089 5975 6330 -2221 1683 279 C +ATOM 1836 CG ASP C 26 29.917 26.091 14.068 1.00 48.52 C +ANISOU 1836 CG ASP C 26 5350 6259 6824 -2322 1946 390 C +ATOM 1837 OD1 ASP C 26 30.744 26.956 14.414 1.00 50.81 O +ANISOU 1837 OD1 ASP C 26 5461 6471 7373 -2461 1960 370 O +ATOM 1838 OD2 ASP C 26 29.959 25.504 12.967 1.00 49.13 O +ANISOU 1838 OD2 ASP C 26 5541 6365 6761 -2266 2144 491 O +ATOM 1839 N ILE C 27 28.793 21.978 14.951 1.00 43.71 N +ANISOU 1839 N ILE C 27 4791 6066 5748 -1874 1719 234 N +ATOM 1840 CA ILE C 27 29.598 20.779 15.253 1.00 44.59 C +ANISOU 1840 CA ILE C 27 4713 6292 5934 -1794 1757 205 C +ATOM 1841 C ILE C 27 29.918 20.078 13.939 1.00 46.32 C +ANISOU 1841 C ILE C 27 5021 6507 6070 -1748 2026 279 C +ATOM 1842 O ILE C 27 29.003 19.803 13.160 1.00 45.84 O +ANISOU 1842 O ILE C 27 5215 6425 5778 -1695 2067 306 O +ATOM 1843 CB ILE C 27 28.847 19.848 16.229 1.00 42.44 C +ANISOU 1843 CB ILE C 27 4453 6118 5553 -1668 1545 132 C +ATOM 1844 CG1 ILE C 27 28.714 20.521 17.600 1.00 42.01 C +ANISOU 1844 CG1 ILE C 27 4292 6089 5581 -1715 1299 48 C +ATOM 1845 CG2 ILE C 27 29.542 18.498 16.354 1.00 42.72 C +ANISOU 1845 CG2 ILE C 27 4334 6250 5646 -1563 1610 130 C +ATOM 1846 CD1 ILE C 27 27.778 19.833 18.562 1.00 40.10 C +ANISOU 1846 CD1 ILE C 27 4106 5930 5200 -1601 1096 -7 C +ATOM 1847 N GLN C 28 31.193 19.785 13.718 1.00 49.17 N +ANISOU 1847 N GLN C 28 5171 6892 6619 -1767 2202 303 N +ATOM 1848 CA GLN C 28 31.654 19.138 12.480 1.00 51.29 C +ANISOU 1848 CA GLN C 28 5505 7153 6827 -1724 2498 361 C +ATOM 1849 C GLN C 28 31.459 17.634 12.612 1.00 49.44 C +ANISOU 1849 C GLN C 28 5279 6997 6508 -1567 2488 307 C +ATOM 1850 O GLN C 28 31.827 17.064 13.646 1.00 48.99 O +ANISOU 1850 O GLN C 28 5009 7010 6594 -1510 2351 262 O +ATOM 1851 CB GLN C 28 33.123 19.462 12.197 1.00 54.92 C +ANISOU 1851 CB GLN C 28 5714 7596 7555 -1806 2716 414 C +ATOM 1852 CG GLN C 28 33.395 20.945 11.995 1.00 57.65 C +ANISOU 1852 CG GLN C 28 6042 7842 8019 -1973 2756 478 C +ATOM 1853 CD GLN C 28 32.655 21.530 10.804 1.00 58.81 C +ANISOU 1853 CD GLN C 28 6508 7904 7932 -2006 2894 567 C +ATOM 1854 OE1 GLN C 28 31.668 22.257 10.962 1.00 58.53 O +ANISOU 1854 OE1 GLN C 28 6647 7812 7777 -2038 2729 571 O +ATOM 1855 NE2 GLN C 28 33.124 21.208 9.600 1.00 60.86 N +ANISOU 1855 NE2 GLN C 28 6847 8157 8120 -1990 3202 645 N +ATOM 1856 N TYR C 29 30.904 17.023 11.569 1.00 48.30 N +ANISOU 1856 N TYR C 29 5378 6836 6136 -1502 2630 314 N +ATOM 1857 CA TYR C 29 30.574 15.591 11.561 1.00 46.83 C +ANISOU 1857 CA TYR C 29 5245 6693 5855 -1360 2632 252 C +ATOM 1858 C TYR C 29 30.626 15.052 10.137 1.00 48.36 C +ANISOU 1858 C TYR C 29 5638 6857 5878 -1326 2911 258 C +ATOM 1859 O TYR C 29 30.393 15.804 9.182 1.00 48.67 O +ANISOU 1859 O TYR C 29 5871 6856 5766 -1402 3023 315 O +ATOM 1860 CB TYR C 29 29.178 15.366 12.161 1.00 43.49 C +ANISOU 1860 CB TYR C 29 4982 6284 5257 -1309 2362 204 C +ATOM 1861 CG TYR C 29 28.021 15.793 11.276 1.00 42.11 C +ANISOU 1861 CG TYR C 29 5126 6062 4810 -1340 2346 222 C +ATOM 1862 CD1 TYR C 29 27.281 14.858 10.558 1.00 41.44 C +ANISOU 1862 CD1 TYR C 29 5257 5976 4512 -1264 2385 181 C +ATOM 1863 CD2 TYR C 29 27.653 17.132 11.159 1.00 41.61 C +ANISOU 1863 CD2 TYR C 29 5146 5950 4713 -1445 2282 282 C +ATOM 1864 CE1 TYR C 29 26.216 15.240 9.750 1.00 40.72 C +ANISOU 1864 CE1 TYR C 29 5445 5856 4168 -1293 2342 203 C +ATOM 1865 CE2 TYR C 29 26.583 17.524 10.363 1.00 40.93 C +ANISOU 1865 CE2 TYR C 29 5338 5825 4386 -1463 2251 320 C +ATOM 1866 CZ TYR C 29 25.876 16.579 9.645 1.00 40.48 C +ANISOU 1866 CZ TYR C 29 5484 5787 4108 -1388 2275 284 C +ATOM 1867 OH TYR C 29 24.824 16.962 8.855 1.00 40.05 O +ANISOU 1867 OH TYR C 29 5693 5709 3815 -1407 2219 326 O +ATOM 1868 N GLU C 30 30.897 13.756 10.023 1.00 49.47 N +ANISOU 1868 N GLU C 30 5743 7015 6038 -1209 3016 201 N +ATOM 1869 CA GLU C 30 30.802 13.028 8.749 1.00 51.34 C +ANISOU 1869 CA GLU C 30 6200 7225 6081 -1158 3259 164 C +ATOM 1870 C GLU C 30 29.337 12.666 8.504 1.00 49.56 C +ANISOU 1870 C GLU C 30 6270 6992 5567 -1128 3088 106 C +ATOM 1871 O GLU C 30 28.762 11.895 9.289 1.00 47.53 O +ANISOU 1871 O GLU C 30 5978 6746 5333 -1050 2900 48 O +ATOM 1872 CB GLU C 30 31.685 11.778 8.766 1.00 53.05 C +ANISOU 1872 CB GLU C 30 6249 7441 6466 -1041 3445 113 C +ATOM 1873 CG GLU C 30 31.833 11.116 7.401 1.00 55.51 C +ANISOU 1873 CG GLU C 30 6768 7717 6605 -998 3755 60 C +ATOM 1874 CD GLU C 30 32.575 9.787 7.438 1.00 57.20 C +ANISOU 1874 CD GLU C 30 6836 7907 6991 -863 3937 -7 C +ATOM 1875 OE1 GLU C 30 33.240 9.496 8.454 1.00 57.32 O +ANISOU 1875 OE1 GLU C 30 6539 7938 7299 -809 3862 22 O +ATOM 1876 OE2 GLU C 30 32.491 9.033 6.446 1.00 59.14 O +ANISOU 1876 OE2 GLU C 30 7281 8113 7076 -808 4154 -92 O +ATOM 1877 N ASP C 31 28.767 13.215 7.429 1.00 50.27 N +ANISOU 1877 N ASP C 31 6636 7067 5398 -1190 3153 133 N +ATOM 1878 CA ASP C 31 27.372 12.981 7.022 1.00 49.21 C +ANISOU 1878 CA ASP C 31 6789 6929 4978 -1178 2991 89 C +ATOM 1879 C ASP C 31 27.320 11.812 6.032 1.00 51.25 C +ANISOU 1879 C ASP C 31 7232 7179 5062 -1109 3173 -13 C +ATOM 1880 O ASP C 31 26.890 11.984 4.878 1.00 52.31 O +ANISOU 1880 O ASP C 31 7639 7317 4916 -1146 3259 -14 O +ATOM 1881 CB ASP C 31 26.758 14.260 6.435 1.00 49.01 C +ANISOU 1881 CB ASP C 31 6954 6895 4771 -1280 2931 189 C +ATOM 1882 CG ASP C 31 25.252 14.158 6.235 1.00 47.50 C +ANISOU 1882 CG ASP C 31 7005 6707 4333 -1270 2700 163 C +ATOM 1883 OD1 ASP C 31 24.714 14.940 5.431 1.00 47.79 O +ANISOU 1883 OD1 ASP C 31 7250 6741 4165 -1331 2688 241 O +ATOM 1884 OD2 ASP C 31 24.612 13.288 6.874 1.00 45.83 O +ANISOU 1884 OD2 ASP C 31 6768 6501 4143 -1201 2533 76 O +ATOM 1885 N HIS C 32 27.715 10.633 6.509 1.00 51.94 N +ANISOU 1885 N HIS C 32 7177 7250 5307 -1009 3219 -100 N +ATOM 1886 CA HIS C 32 27.851 9.425 5.680 1.00 54.17 C +ANISOU 1886 CA HIS C 32 7594 7500 5488 -934 3424 -220 C +ATOM 1887 C HIS C 32 26.478 8.957 5.193 1.00 54.15 C +ANISOU 1887 C HIS C 32 7885 7486 5201 -935 3260 -310 C +ATOM 1888 O HIS C 32 25.681 8.440 6.002 1.00 52.45 O +ANISOU 1888 O HIS C 32 7630 7255 5042 -896 3023 -348 O +ATOM 1889 CB HIS C 32 28.587 8.325 6.450 1.00 54.41 C +ANISOU 1889 CB HIS C 32 7369 7496 5805 -819 3490 -272 C +ATOM 1890 CG HIS C 32 28.933 7.137 5.611 1.00 56.67 C +ANISOU 1890 CG HIS C 32 7762 7725 6044 -736 3750 -399 C +ATOM 1891 ND1 HIS C 32 29.797 7.214 4.538 1.00 59.54 N +ANISOU 1891 ND1 HIS C 32 8192 8084 6345 -744 4092 -413 N +ATOM 1892 CD2 HIS C 32 28.538 5.847 5.685 1.00 56.72 C +ANISOU 1892 CD2 HIS C 32 7823 7665 6063 -644 3736 -522 C +ATOM 1893 CE1 HIS C 32 29.920 6.022 3.988 1.00 60.99 C +ANISOU 1893 CE1 HIS C 32 8474 8203 6496 -656 4277 -554 C +ATOM 1894 NE2 HIS C 32 29.159 5.171 4.666 1.00 59.22 N +ANISOU 1894 NE2 HIS C 32 8244 7933 6324 -597 4060 -625 N +ATOM 1895 N ARG C 33 26.206 9.168 3.905 1.00 56.18 N +ANISOU 1895 N ARG C 33 8426 7759 5158 -985 3379 -334 N +ATOM 1896 CA ARG C 33 24.965 8.717 3.260 1.00 56.83 C +ANISOU 1896 CA ARG C 33 8803 7841 4948 -998 3233 -429 C +ATOM 1897 C ARG C 33 25.243 7.427 2.504 1.00 60.29 C +ANISOU 1897 C ARG C 33 9368 8233 5303 -934 3449 -603 C +ATOM 1898 O ARG C 33 26.379 7.231 2.032 1.00 62.71 O +ANISOU 1898 O ARG C 33 9626 8528 5671 -901 3769 -622 O +ATOM 1899 CB ARG C 33 24.415 9.799 2.335 1.00 57.14 C +ANISOU 1899 CB ARG C 33 9087 7937 4686 -1094 3189 -338 C +ATOM 1900 CG ARG C 33 23.852 10.991 3.087 1.00 55.02 C +ANISOU 1900 CG ARG C 33 8726 7686 4491 -1151 2934 -188 C +ATOM 1901 CD ARG C 33 24.053 12.300 2.353 1.00 56.30 C +ANISOU 1901 CD ARG C 33 8999 7880 4510 -1236 3020 -36 C +ATOM 1902 NE ARG C 33 23.678 13.441 3.182 1.00 54.49 N +ANISOU 1902 NE ARG C 33 8643 7640 4417 -1284 2808 95 N +ATOM 1903 CZ ARG C 33 22.460 13.986 3.264 1.00 53.14 C +ANISOU 1903 CZ ARG C 33 8588 7474 4126 -1312 2539 150 C +ATOM 1904 NH1 ARG C 33 21.437 13.524 2.550 1.00 53.49 N +ANISOU 1904 NH1 ARG C 33 8874 7546 3901 -1308 2417 94 N +ATOM 1905 NH2 ARG C 33 22.274 15.028 4.064 1.00 51.52 N +ANISOU 1905 NH2 ARG C 33 8248 7243 4083 -1347 2392 259 N +ATOM 1906 N ILE C 34 24.228 6.568 2.406 1.00 61.55 N +ANISOU 1906 N ILE C 34 9681 8359 5345 -918 3285 -733 N +ATOM 1907 CA ILE C 34 24.362 5.244 1.760 1.00 65.06 C +ANISOU 1907 CA ILE C 34 10258 8734 5727 -860 3461 -931 C +ATOM 1908 C ILE C 34 23.235 4.994 0.758 1.00 67.12 C +ANISOU 1908 C ILE C 34 10865 9013 5622 -922 3336 -1052 C +ATOM 1909 O ILE C 34 22.098 5.447 0.971 1.00 65.19 O +ANISOU 1909 O ILE C 34 10688 8806 5276 -981 3027 -998 O +ATOM 1910 CB ILE C 34 24.439 4.103 2.800 1.00 64.57 C +ANISOU 1910 CB ILE C 34 9977 8572 5982 -760 3413 -1001 C +ATOM 1911 CG1 ILE C 34 23.130 3.922 3.582 1.00 62.41 C +ANISOU 1911 CG1 ILE C 34 9694 8283 5734 -779 3052 -996 C +ATOM 1912 CG2 ILE C 34 25.608 4.336 3.746 1.00 64.04 C +ANISOU 1912 CG2 ILE C 34 9565 8505 6259 -697 3525 -878 C +ATOM 1913 CD1 ILE C 34 23.024 2.589 4.289 1.00 62.25 C +ANISOU 1913 CD1 ILE C 34 9551 8147 5951 -688 3028 -1092 C +ATOM 1914 N GLU C 35 23.575 4.285 -0.318 1.00 71.44 N +ANISOU 1914 N GLU C 35 11624 9536 5982 -908 3579 -1216 N +ATOM 1915 CA GLU C 35 22.593 3.743 -1.273 1.00 74.23 C +ANISOU 1915 CA GLU C 35 12308 9894 6002 -960 3473 -1387 C +ATOM 1916 C GLU C 35 21.955 2.500 -0.653 1.00 74.48 C +ANISOU 1916 C GLU C 35 12276 9804 6218 -918 3319 -1541 C +ATOM 1917 O GLU C 35 22.558 1.877 0.234 1.00 73.00 O +ANISOU 1917 O GLU C 35 11835 9523 6377 -826 3410 -1541 O +ATOM 1918 CB GLU C 35 23.263 3.392 -2.606 1.00 77.49 C +ANISOU 1918 CB GLU C 35 12974 10320 6149 -956 3813 -1528 C +ATOM 1919 N GLN C 36 20.761 2.152 -1.122 1.00 77.10 N +ANISOU 1919 N GLN C 36 12829 10137 6327 -985 3087 -1658 N +ATOM 1920 CA GLN C 36 20.062 0.920 -0.702 1.00 78.86 C +ANISOU 1920 CA GLN C 36 13029 10231 6702 -966 2946 -1823 C +ATOM 1921 C GLN C 36 20.877 -0.334 -1.028 1.00 82.11 C +ANISOU 1921 C GLN C 36 13468 10507 7222 -885 3260 -2032 C +ATOM 1922 O GLN C 36 20.785 -1.318 -0.273 1.00 80.86 O +ANISOU 1922 O GLN C 36 13154 10208 7361 -823 3232 -2100 O +ATOM 1923 CB GLN C 36 18.701 0.808 -1.383 1.00 80.68 C +ANISOU 1923 CB GLN C 36 13519 10495 6639 -1072 2663 -1932 C +ATOM 1924 CG GLN C 36 17.690 1.848 -0.933 1.00 79.10 C +ANISOU 1924 CG GLN C 36 13264 10393 6395 -1137 2317 -1738 C +ATOM 1925 CD GLN C 36 16.376 1.731 -1.676 1.00 80.96 C +ANISOU 1925 CD GLN C 36 13743 10670 6346 -1241 2034 -1839 C +ATOM 1926 OE1 GLN C 36 16.288 1.101 -2.733 1.00 84.74 O +ANISOU 1926 OE1 GLN C 36 14485 11142 6569 -1282 2102 -2047 O +ATOM 1927 NE2 GLN C 36 15.340 2.346 -1.125 1.00 79.16 N +ANISOU 1927 NE2 GLN C 36 13425 10487 6164 -1283 1711 -1697 N +ATOM 1928 N ALA C 37 21.643 -0.302 -2.125 1.00 86.01 N +ANISOU 1928 N ALA C 37 14156 11036 7486 -882 3561 -2126 N +ATOM 1929 CA ALA C 37 22.502 -1.424 -2.549 1.00 89.48 C +ANISOU 1929 CA ALA C 37 14637 11344 8015 -796 3909 -2333 C +ATOM 1930 C ALA C 37 23.383 -1.903 -1.392 1.00 88.62 C +ANISOU 1930 C ALA C 37 14161 11119 8388 -666 4048 -2246 C +ATOM 1931 O ALA C 37 23.522 -3.115 -1.203 1.00 88.78 O +ANISOU 1931 O ALA C 37 14141 10973 8619 -591 4153 -2404 O +ATOM 1932 CB ALA C 37 23.344 -1.033 -3.746 1.00 92.63 C +ANISOU 1932 CB ALA C 37 15245 11827 8120 -801 4243 -2378 C +ATOM 1933 N ASP C 38 23.923 -0.965 -0.612 1.00 87.63 N +ANISOU 1933 N ASP C 38 13776 11079 8439 -642 4028 -1998 N +ATOM 1934 CA ASP C 38 24.782 -1.277 0.550 1.00 87.27 C +ANISOU 1934 CA ASP C 38 13362 10957 8837 -523 4120 -1884 C +ATOM 1935 C ASP C 38 23.988 -1.581 1.836 1.00 85.19 C +ANISOU 1935 C ASP C 38 12903 10641 8821 -508 3797 -1801 C +ATOM 1936 O ASP C 38 24.629 -1.831 2.871 1.00 83.70 O +ANISOU 1936 O ASP C 38 12413 10406 8982 -409 3835 -1689 O +ATOM 1937 CB ASP C 38 25.763 -0.127 0.803 1.00 86.75 C +ANISOU 1937 CB ASP C 38 13102 11009 8848 -516 4240 -1668 C +ATOM 1938 N TRP C 39 22.648 -1.587 1.790 1.00 84.86 N +ANISOU 1938 N TRP C 39 13018 10611 8612 -598 3493 -1848 N +ATOM 1939 CA TRP C 39 21.824 -1.617 3.021 1.00 82.64 C +ANISOU 1939 CA TRP C 39 12552 10313 8534 -598 3181 -1731 C +ATOM 1940 C TRP C 39 21.892 -2.977 3.722 1.00 82.39 C +ANISOU 1940 C TRP C 39 12375 10101 8828 -498 3224 -1803 C +ATOM 1941 O TRP C 39 22.126 -3.022 4.932 1.00 80.08 O +ANISOU 1941 O TRP C 39 11806 9794 8824 -424 3154 -1645 O +ATOM 1942 CB TRP C 39 20.371 -1.153 2.775 1.00 82.26 C +ANISOU 1942 CB TRP C 39 12684 10331 8236 -722 2850 -1738 C +ATOM 1943 CG TRP C 39 19.480 -1.207 3.998 1.00 80.25 C +ANISOU 1943 CG TRP C 39 12248 10056 8187 -720 2557 -1624 C +ATOM 1944 CD1 TRP C 39 18.192 -1.664 4.057 1.00 79.65 C +ANISOU 1944 CD1 TRP C 39 12257 9928 8078 -782 2310 -1695 C +ATOM 1945 CD2 TRP C 39 19.822 -0.815 5.342 1.00 77.85 C +ANISOU 1945 CD2 TRP C 39 11643 9782 8151 -652 2492 -1422 C +ATOM 1946 NE1 TRP C 39 17.712 -1.580 5.338 1.00 76.69 N +ANISOU 1946 NE1 TRP C 39 11657 9547 7933 -752 2119 -1543 N +ATOM 1947 CE2 TRP C 39 18.690 -1.065 6.148 1.00 75.97 C +ANISOU 1947 CE2 TRP C 39 11339 9511 8013 -671 2222 -1379 C +ATOM 1948 CE3 TRP C 39 20.971 -0.280 5.945 1.00 77.07 C +ANISOU 1948 CE3 TRP C 39 11324 9741 8217 -583 2629 -1278 C +ATOM 1949 CZ2 TRP C 39 18.676 -0.792 7.517 1.00 73.67 C +ANISOU 1949 CZ2 TRP C 39 10793 9250 7948 -617 2101 -1200 C +ATOM 1950 CZ3 TRP C 39 20.957 -0.017 7.299 1.00 74.56 C +ANISOU 1950 CZ3 TRP C 39 10750 9453 8124 -537 2483 -1110 C +ATOM 1951 CH2 TRP C 39 19.819 -0.272 8.071 1.00 73.17 C +ANISOU 1951 CH2 TRP C 39 10536 9250 8012 -551 2228 -1074 C +ATOM 1952 N PRO C 40 21.705 -4.107 3.001 1.00 84.37 N +ANISOU 1952 N PRO C 40 12807 10204 9042 -493 3341 -2037 N +ATOM 1953 CA PRO C 40 21.806 -5.408 3.671 1.00 84.20 C +ANISOU 1953 CA PRO C 40 12641 9985 9363 -392 3401 -2092 C +ATOM 1954 C PRO C 40 23.178 -5.694 4.303 1.00 84.10 C +ANISOU 1954 C PRO C 40 12352 9922 9677 -237 3656 -1983 C +ATOM 1955 O PRO C 40 23.221 -6.358 5.328 1.00 82.70 O +ANISOU 1955 O PRO C 40 11958 9643 9820 -146 3608 -1895 O +ATOM 1956 CB PRO C 40 21.490 -6.410 2.551 1.00 87.20 C +ANISOU 1956 CB PRO C 40 13307 10221 9601 -429 3523 -2393 C +ATOM 1957 CG PRO C 40 20.679 -5.621 1.568 1.00 87.59 C +ANISOU 1957 CG PRO C 40 13644 10417 9218 -580 3359 -2466 C +ATOM 1958 CD PRO C 40 21.309 -4.253 1.587 1.00 86.64 C +ANISOU 1958 CD PRO C 40 13448 10496 8973 -584 3399 -2262 C +ATOM 1959 N GLU C 41 24.259 -5.184 3.706 1.00 85.95 N +ANISOU 1959 N GLU C 41 12589 10232 9836 -208 3917 -1976 N +ATOM 1960 CA GLU C 41 25.626 -5.362 4.241 1.00 86.29 C +ANISOU 1960 CA GLU C 41 12346 10242 10196 -64 4161 -1863 C +ATOM 1961 C GLU C 41 25.698 -4.761 5.645 1.00 83.18 C +ANISOU 1961 C GLU C 41 11642 9946 10015 -35 3939 -1598 C +ATOM 1962 O GLU C 41 25.872 -5.505 6.627 1.00 82.93 O +ANISOU 1962 O GLU C 41 11390 9818 10302 72 3906 -1515 O +ATOM 1963 CB GLU C 41 26.665 -4.714 3.322 1.00 87.71 C +ANISOU 1963 CB GLU C 41 12583 10512 10229 -66 4459 -1882 C +ATOM 1964 N ILE C 42 25.503 -3.446 5.731 1.00 80.45 N +ANISOU 1964 N ILE C 42 11299 9785 9484 -131 3779 -1471 N +ATOM 1965 CA ILE C 42 25.638 -2.697 6.999 1.00 76.72 C +ANISOU 1965 CA ILE C 42 10551 9424 9172 -118 3578 -1237 C +ATOM 1966 C ILE C 42 24.598 -3.199 8.005 1.00 73.94 C +ANISOU 1966 C ILE C 42 10142 9022 8929 -108 3297 -1186 C +ATOM 1967 O ILE C 42 24.928 -3.327 9.193 1.00 71.76 O +ANISOU 1967 O ILE C 42 9603 8756 8905 -25 3216 -1029 O +ATOM 1968 CB ILE C 42 25.530 -1.169 6.780 1.00 75.72 C +ANISOU 1968 CB ILE C 42 10478 9479 8812 -236 3470 -1139 C +ATOM 1969 CG1 ILE C 42 26.668 -0.658 5.882 1.00 77.48 C +ANISOU 1969 CG1 ILE C 42 10720 9749 8968 -240 3773 -1153 C +ATOM 1970 CG2 ILE C 42 25.545 -0.424 8.113 1.00 73.33 C +ANISOU 1970 CG2 ILE C 42 9919 9279 8662 -233 3241 -932 C +ATOM 1971 CD1 ILE C 42 26.414 0.697 5.253 1.00 76.70 C +ANISOU 1971 CD1 ILE C 42 10777 9790 8575 -371 3714 -1101 C +ATOM 1972 N LYS C 43 23.386 -3.508 7.531 1.00 72.85 N +ANISOU 1972 N LYS C 43 10241 8831 8607 -191 3157 -1313 N +ATOM 1973 CA LYS C 43 22.276 -3.935 8.409 1.00 70.88 C +ANISOU 1973 CA LYS C 43 9948 8532 8448 -200 2894 -1264 C +ATOM 1974 C LYS C 43 22.691 -5.073 9.341 1.00 70.90 C +ANISOU 1974 C LYS C 43 9735 8397 8807 -60 2960 -1202 C +ATOM 1975 O LYS C 43 22.381 -5.008 10.547 1.00 67.77 O +ANISOU 1975 O LYS C 43 9157 8037 8554 -25 2776 -1034 O +ATOM 1976 CB LYS C 43 21.044 -4.369 7.611 1.00 71.27 C +ANISOU 1976 CB LYS C 43 10272 8505 8299 -302 2784 -1445 C +ATOM 1977 CG LYS C 43 19.889 -4.770 8.515 1.00 69.47 C +ANISOU 1977 CG LYS C 43 9981 8225 8188 -318 2526 -1381 C +ATOM 1978 CD LYS C 43 18.590 -5.016 7.790 1.00 70.09 C +ANISOU 1978 CD LYS C 43 10298 8254 8077 -441 2367 -1538 C +ATOM 1979 CE LYS C 43 17.448 -5.221 8.774 1.00 68.55 C +ANISOU 1979 CE LYS C 43 10002 8029 8012 -462 2111 -1436 C +ATOM 1980 NZ LYS C 43 16.202 -4.538 8.344 1.00 67.96 N +ANISOU 1980 NZ LYS C 43 10081 8042 7697 -598 1864 -1464 N +ATOM 1981 N SER C 44 23.362 -6.082 8.783 1.00 72.13 N +ANISOU 1981 N SER C 44 9917 8394 9094 21 3224 -1333 N +ATOM 1982 CA SER C 44 23.850 -7.263 9.523 1.00 73.14 C +ANISOU 1982 CA SER C 44 9848 8357 9582 172 3329 -1279 C +ATOM 1983 C SER C 44 24.733 -6.882 10.718 1.00 71.94 C +ANISOU 1983 C SER C 44 9369 8312 9652 277 3297 -1030 C +ATOM 1984 O SER C 44 24.743 -7.620 11.712 1.00 71.58 O +ANISOU 1984 O SER C 44 9144 8185 9866 381 3243 -905 O +ATOM 1985 CB SER C 44 24.607 -8.201 8.595 1.00 76.00 C +ANISOU 1985 CB SER C 44 10293 8544 10038 247 3660 -1467 C +ATOM 1986 N THR C 45 25.453 -5.762 10.620 1.00 71.72 N +ANISOU 1986 N THR C 45 9267 8459 9524 247 3325 -955 N +ATOM 1987 CA THR C 45 26.362 -5.279 11.684 1.00 71.30 C +ANISOU 1987 CA THR C 45 8902 8526 9661 327 3281 -737 C +ATOM 1988 C THR C 45 25.644 -4.421 12.736 1.00 68.62 C +ANISOU 1988 C THR C 45 8492 8343 9235 262 2959 -581 C +ATOM 1989 O THR C 45 26.172 -4.299 13.854 1.00 69.16 O +ANISOU 1989 O THR C 45 8307 8490 9479 338 2870 -402 O +ATOM 1990 CB THR C 45 27.530 -4.449 11.118 1.00 72.74 C +ANISOU 1990 CB THR C 45 9011 8813 9810 315 3468 -731 C +ATOM 1991 OG1 THR C 45 27.037 -3.161 10.737 1.00 71.61 O +ANISOU 1991 OG1 THR C 45 9014 8821 9371 163 3338 -739 O +ATOM 1992 CG2 THR C 45 28.207 -5.128 9.932 1.00 75.44 C +ANISOU 1992 CG2 THR C 45 9460 9020 10183 365 3816 -904 C +ATOM 1993 N LEU C 46 24.501 -3.821 12.386 1.00 66.00 N +ANISOU 1993 N LEU C 46 8375 8063 8639 128 2791 -647 N +ATOM 1994 CA LEU C 46 23.767 -2.893 13.283 1.00 62.30 C +ANISOU 1994 CA LEU C 46 7862 7740 8069 61 2507 -518 C +ATOM 1995 C LEU C 46 23.147 -3.617 14.474 1.00 60.17 C +ANISOU 1995 C LEU C 46 7480 7423 7957 132 2348 -405 C +ATOM 1996 O LEU C 46 22.660 -4.737 14.339 1.00 60.22 O +ANISOU 1996 O LEU C 46 7553 7265 8060 170 2393 -469 O +ATOM 1997 CB LEU C 46 22.656 -2.174 12.518 1.00 61.29 C +ANISOU 1997 CB LEU C 46 7991 7653 7641 -85 2385 -619 C +ATOM 1998 CG LEU C 46 23.094 -1.217 11.416 1.00 62.26 C +ANISOU 1998 CG LEU C 46 8246 7854 7553 -173 2499 -691 C +ATOM 1999 CD1 LEU C 46 21.881 -0.761 10.630 1.00 62.09 C +ANISOU 1999 CD1 LEU C 46 8492 7849 7249 -300 2366 -786 C +ATOM 2000 CD2 LEU C 46 23.835 -0.020 11.981 1.00 61.45 C +ANISOU 2000 CD2 LEU C 46 7970 7906 7471 -189 2457 -551 C +ATOM 2001 N PRO C 47 23.076 -2.944 15.643 1.00 58.10 N +ANISOU 2001 N PRO C 47 7064 7304 7707 138 2157 -240 N +ATOM 2002 CA PRO C 47 22.629 -3.605 16.876 1.00 55.90 C +ANISOU 2002 CA PRO C 47 6660 7002 7574 221 2026 -100 C +ATOM 2003 C PRO C 47 21.173 -4.092 16.794 1.00 52.51 C +ANISOU 2003 C PRO C 47 6398 6474 7078 165 1920 -156 C +ATOM 2004 O PRO C 47 20.900 -5.214 17.213 1.00 52.28 O +ANISOU 2004 O PRO C 47 6327 6312 7225 242 1943 -114 O +ATOM 2005 CB PRO C 47 22.800 -2.519 17.949 1.00 55.74 C +ANISOU 2005 CB PRO C 47 6496 7185 7497 207 1842 45 C +ATOM 2006 CG PRO C 47 22.719 -1.210 17.197 1.00 55.36 C +ANISOU 2006 CG PRO C 47 6571 7235 7225 73 1818 -43 C +ATOM 2007 CD PRO C 47 23.282 -1.491 15.826 1.00 57.03 C +ANISOU 2007 CD PRO C 47 6894 7351 7423 56 2049 -188 C +ATOM 2008 N PHE C 48 20.294 -3.265 16.221 1.00 48.40 N +ANISOU 2008 N PHE C 48 6055 6009 6324 33 1813 -244 N +ATOM 2009 CA PHE C 48 18.861 -3.576 16.043 1.00 46.21 C +ANISOU 2009 CA PHE C 48 5929 5654 5974 -39 1692 -304 C +ATOM 2010 C PHE C 48 18.415 -3.373 14.588 1.00 45.84 C +ANISOU 2010 C PHE C 48 6124 5561 5731 -155 1730 -501 C +ATOM 2011 O PHE C 48 17.223 -3.155 14.338 1.00 44.45 O +ANISOU 2011 O PHE C 48 6075 5382 5432 -248 1582 -547 O +ATOM 2012 CB PHE C 48 18.021 -2.709 16.992 1.00 43.74 C +ANISOU 2012 CB PHE C 48 5571 5476 5571 -79 1471 -182 C +ATOM 2013 CG PHE C 48 18.258 -2.994 18.449 1.00 42.38 C +ANISOU 2013 CG PHE C 48 5196 5355 5551 28 1415 6 C +ATOM 2014 CD1 PHE C 48 19.280 -2.362 19.137 1.00 42.07 C +ANISOU 2014 CD1 PHE C 48 4997 5458 5527 82 1407 110 C +ATOM 2015 CD2 PHE C 48 17.467 -3.912 19.126 1.00 42.23 C +ANISOU 2015 CD2 PHE C 48 5144 5240 5659 73 1368 82 C +ATOM 2016 CE1 PHE C 48 19.507 -2.634 20.479 1.00 41.95 C +ANISOU 2016 CE1 PHE C 48 4807 5508 5624 182 1338 285 C +ATOM 2017 CE2 PHE C 48 17.693 -4.193 20.463 1.00 41.81 C +ANISOU 2017 CE2 PHE C 48 4918 5244 5723 178 1323 273 C +ATOM 2018 CZ PHE C 48 18.710 -3.551 21.142 1.00 41.87 C +ANISOU 2018 CZ PHE C 48 4781 5411 5716 235 1300 373 C +ATOM 2019 N GLY C 49 19.355 -3.451 13.645 1.00 46.97 N +ANISOU 2019 N GLY C 49 6325 5674 5844 -146 1927 -609 N +ATOM 2020 CA GLY C 49 19.056 -3.465 12.203 1.00 47.79 C +ANISOU 2020 CA GLY C 49 6677 5725 5753 -240 1998 -807 C +ATOM 2021 C GLY C 49 18.343 -2.228 11.691 1.00 46.22 C +ANISOU 2021 C GLY C 49 6624 5658 5277 -367 1843 -821 C +ATOM 2022 O GLY C 49 17.537 -2.342 10.760 1.00 47.03 O +ANISOU 2022 O GLY C 49 6936 5719 5214 -458 1791 -956 O +ATOM 2023 N LYS C 50 18.641 -1.068 12.273 1.00 44.29 N +ANISOU 2023 N LYS C 50 6273 5566 4989 -374 1765 -685 N +ATOM 2024 CA LYS C 50 17.946 0.195 11.950 1.00 42.97 C +ANISOU 2024 CA LYS C 50 6217 5514 4594 -481 1608 -664 C +ATOM 2025 C LYS C 50 18.928 1.365 11.876 1.00 41.15 C +ANISOU 2025 C LYS C 50 5929 5407 4299 -494 1681 -595 C +ATOM 2026 O LYS C 50 19.925 1.389 12.608 1.00 40.84 O +ANISOU 2026 O LYS C 50 5693 5401 4423 -420 1758 -510 O +ATOM 2027 CB LYS C 50 16.876 0.507 13.006 1.00 42.05 C +ANISOU 2027 CB LYS C 50 6019 5438 4517 -491 1375 -553 C +ATOM 2028 CG LYS C 50 15.661 -0.413 13.004 1.00 43.31 C +ANISOU 2028 CG LYS C 50 6246 5487 4722 -512 1269 -609 C +ATOM 2029 CD LYS C 50 14.833 -0.306 11.731 1.00 45.52 C +ANISOU 2029 CD LYS C 50 6759 5742 4794 -623 1204 -747 C +ATOM 2030 CE LYS C 50 13.367 -0.657 11.954 1.00 45.73 C +ANISOU 2030 CE LYS C 50 6809 5714 4850 -675 1006 -752 C +ATOM 2031 NZ LYS C 50 13.188 -2.037 12.482 1.00 46.69 N +ANISOU 2031 NZ LYS C 50 6848 5685 5205 -620 1051 -772 N +ATOM 2032 N ILE C 51 18.622 2.322 11.007 1.00 39.71 N +ANISOU 2032 N ILE C 51 5911 5287 3890 -590 1646 -622 N +ATOM 2033 CA ILE C 51 19.352 3.600 10.922 1.00 38.57 C +ANISOU 2033 CA ILE C 51 5727 5248 3679 -625 1689 -543 C +ATOM 2034 C ILE C 51 18.330 4.719 11.150 1.00 35.92 C +ANISOU 2034 C ILE C 51 5444 4982 3219 -699 1466 -469 C +ATOM 2035 O ILE C 51 17.129 4.515 10.979 1.00 35.18 O +ANISOU 2035 O ILE C 51 5461 4860 3043 -734 1314 -501 O +ATOM 2036 CB ILE C 51 20.151 3.726 9.592 1.00 40.82 C +ANISOU 2036 CB ILE C 51 6154 5529 3824 -659 1916 -624 C +ATOM 2037 CG1 ILE C 51 19.300 3.404 8.365 1.00 42.09 C +ANISOU 2037 CG1 ILE C 51 6594 5651 3746 -725 1896 -753 C +ATOM 2038 CG2 ILE C 51 21.378 2.827 9.638 1.00 42.46 C +ANISOU 2038 CG2 ILE C 51 6234 5678 4219 -565 2156 -664 C +ATOM 2039 CD1 ILE C 51 19.944 3.820 7.061 1.00 44.21 C +ANISOU 2039 CD1 ILE C 51 7036 5951 3808 -772 2093 -808 C +ATOM 2040 N PRO C 52 18.752 5.916 11.567 1.00 34.19 N +ANISOU 2040 N PRO C 52 5137 4845 3006 -725 1438 -370 N +ATOM 2041 CA PRO C 52 20.150 6.324 11.654 1.00 34.64 C +ANISOU 2041 CA PRO C 52 5063 4941 3158 -710 1605 -332 C +ATOM 2042 C PRO C 52 20.917 5.811 12.881 1.00 34.05 C +ANISOU 2042 C PRO C 52 4732 4879 3325 -619 1620 -280 C +ATOM 2043 O PRO C 52 20.320 5.494 13.912 1.00 33.05 O +ANISOU 2043 O PRO C 52 4518 4758 3280 -575 1468 -238 O +ATOM 2044 CB PRO C 52 20.036 7.843 11.706 1.00 33.96 C +ANISOU 2044 CB PRO C 52 4989 4922 2991 -789 1517 -249 C +ATOM 2045 CG PRO C 52 18.732 8.089 12.422 1.00 32.54 C +ANISOU 2045 CG PRO C 52 4823 4749 2789 -794 1277 -214 C +ATOM 2046 CD PRO C 52 17.828 6.951 12.042 1.00 32.63 C +ANISOU 2046 CD PRO C 52 4949 4697 2751 -772 1232 -293 C +ATOM 2047 N ILE C 53 22.234 5.722 12.737 1.00 34.93 N +ANISOU 2047 N ILE C 53 4723 4998 3548 -589 1808 -274 N +ATOM 2048 CA ILE C 53 23.137 5.543 13.883 1.00 34.69 C +ANISOU 2048 CA ILE C 53 4425 5009 3744 -515 1804 -198 C +ATOM 2049 C ILE C 53 24.133 6.687 13.910 1.00 34.69 C +ANISOU 2049 C ILE C 53 4309 5083 3789 -574 1859 -144 C +ATOM 2050 O ILE C 53 24.346 7.350 12.887 1.00 35.20 O +ANISOU 2050 O ILE C 53 4494 5141 3737 -650 1978 -167 O +ATOM 2051 CB ILE C 53 23.855 4.179 13.868 1.00 36.30 C +ANISOU 2051 CB ILE C 53 4531 5142 4120 -403 1968 -227 C +ATOM 2052 CG1 ILE C 53 24.770 4.025 12.651 1.00 38.60 C +ANISOU 2052 CG1 ILE C 53 4879 5388 4398 -410 2242 -298 C +ATOM 2053 CG2 ILE C 53 22.841 3.039 13.970 1.00 35.98 C +ANISOU 2053 CG2 ILE C 53 4588 5009 4071 -353 1900 -276 C +ATOM 2054 CD1 ILE C 53 25.853 2.992 12.857 1.00 40.40 C +ANISOU 2054 CD1 ILE C 53 4920 5563 4866 -290 2420 -293 C +ATOM 2055 N LEU C 54 24.704 6.909 15.085 1.00 34.39 N +ANISOU 2055 N LEU C 54 4040 5113 3911 -542 1767 -71 N +ATOM 2056 CA LEU C 54 25.737 7.930 15.276 1.00 35.56 C +ANISOU 2056 CA LEU C 54 4031 5326 4151 -602 1800 -24 C +ATOM 2057 C LEU C 54 26.899 7.311 16.024 1.00 37.31 C +ANISOU 2057 C LEU C 54 3977 5584 4613 -515 1845 24 C +ATOM 2058 O LEU C 54 26.722 6.804 17.153 1.00 36.23 O +ANISOU 2058 O LEU C 54 3722 5489 4554 -440 1692 70 O +ATOM 2059 CB LEU C 54 25.187 9.129 16.043 1.00 34.02 C +ANISOU 2059 CB LEU C 54 3834 5194 3897 -680 1586 8 C +ATOM 2060 CG LEU C 54 26.145 10.314 16.222 1.00 34.77 C +ANISOU 2060 CG LEU C 54 3784 5337 4087 -769 1600 40 C +ATOM 2061 CD1 LEU C 54 26.556 10.920 14.885 1.00 35.94 C +ANISOU 2061 CD1 LEU C 54 4044 5435 4176 -853 1804 30 C +ATOM 2062 CD2 LEU C 54 25.502 11.381 17.087 1.00 33.39 C +ANISOU 2062 CD2 LEU C 54 3619 5206 3860 -833 1381 49 C +ATOM 2063 N GLU C 55 28.071 7.365 15.396 1.00 40.18 N +ANISOU 2063 N GLU C 55 4236 5936 5094 -522 2055 26 N +ATOM 2064 CA GLU C 55 29.308 6.906 16.026 1.00 42.32 C +ANISOU 2064 CA GLU C 55 4210 6245 5622 -445 2105 85 C +ATOM 2065 C GLU C 55 29.942 8.103 16.715 1.00 42.50 C +ANISOU 2065 C GLU C 55 4048 6365 5733 -537 1983 135 C +ATOM 2066 O GLU C 55 30.122 9.147 16.073 1.00 42.51 O +ANISOU 2066 O GLU C 55 4111 6358 5681 -655 2056 120 O +ATOM 2067 CB GLU C 55 30.226 6.281 14.985 1.00 45.44 C +ANISOU 2067 CB GLU C 55 4573 6567 6123 -397 2414 57 C +ATOM 2068 CG GLU C 55 29.625 5.036 14.358 1.00 46.29 C +ANISOU 2068 CG GLU C 55 4863 6565 6156 -307 2529 -17 C +ATOM 2069 CD GLU C 55 30.456 4.468 13.222 1.00 49.37 C +ANISOU 2069 CD GLU C 55 5268 6874 6616 -264 2861 -73 C +ATOM 2070 OE1 GLU C 55 29.870 4.124 12.174 1.00 50.40 O +ANISOU 2070 OE1 GLU C 55 5661 6926 6559 -278 2988 -177 O +ATOM 2071 OE2 GLU C 55 31.694 4.369 13.381 1.00 51.92 O +ANISOU 2071 OE2 GLU C 55 5335 7214 7177 -215 2995 -18 O +ATOM 2072 N VAL C 56 30.255 7.938 18.000 1.00 42.71 N +ANISOU 2072 N VAL C 56 3861 6478 5886 -486 1797 195 N +ATOM 2073 CA VAL C 56 30.831 8.993 18.855 1.00 43.42 C +ANISOU 2073 CA VAL C 56 3763 6671 6061 -573 1633 224 C +ATOM 2074 C VAL C 56 32.125 8.456 19.459 1.00 45.73 C +ANISOU 2074 C VAL C 56 3727 7028 6620 -496 1642 298 C +ATOM 2075 O VAL C 56 32.070 7.612 20.374 1.00 45.41 O +ANISOU 2075 O VAL C 56 3584 7039 6629 -379 1513 356 O +ATOM 2076 CB VAL C 56 29.870 9.408 19.991 1.00 41.95 C +ANISOU 2076 CB VAL C 56 3644 6559 5735 -590 1348 220 C +ATOM 2077 CG1 VAL C 56 30.402 10.632 20.732 1.00 42.51 C +ANISOU 2077 CG1 VAL C 56 3567 6718 5867 -705 1190 212 C +ATOM 2078 CG2 VAL C 56 28.455 9.657 19.475 1.00 40.19 C +ANISOU 2078 CG2 VAL C 56 3729 6266 5273 -627 1330 165 C +ATOM 2079 N ASP C 57 33.266 8.932 18.959 1.00 47.93 N +ANISOU 2079 N ASP C 57 3832 7303 7073 -557 1793 309 N +ATOM 2080 CA ASP C 57 34.593 8.517 19.467 1.00 50.38 C +ANISOU 2080 CA ASP C 57 3791 7676 7673 -493 1805 386 C +ATOM 2081 C ASP C 57 34.700 6.978 19.534 1.00 50.95 C +ANISOU 2081 C ASP C 57 3806 7709 7844 -302 1892 440 C +ATOM 2082 O ASP C 57 35.171 6.440 20.556 1.00 51.58 O +ANISOU 2082 O ASP C 57 3656 7872 8069 -207 1738 529 O +ATOM 2083 CB ASP C 57 34.852 9.145 20.844 1.00 50.59 C +ANISOU 2083 CB ASP C 57 3624 7845 7750 -544 1491 416 C +ATOM 2084 CG ASP C 57 34.624 10.657 20.874 1.00 50.09 C +ANISOU 2084 CG ASP C 57 3639 7798 7592 -733 1389 344 C +ATOM 2085 OD1 ASP C 57 34.047 11.151 21.873 1.00 48.82 O +ANISOU 2085 OD1 ASP C 57 3522 7717 7308 -773 1125 316 O +ATOM 2086 OD2 ASP C 57 35.034 11.346 19.912 1.00 50.57 O +ANISOU 2086 OD2 ASP C 57 3719 7786 7709 -837 1582 320 O +ATOM 2087 N GLY C 58 34.247 6.296 18.476 1.00 50.62 N +ANISOU 2087 N GLY C 58 3976 7539 7717 -248 2124 388 N +ATOM 2088 CA GLY C 58 34.282 4.828 18.381 1.00 51.45 C +ANISOU 2088 CA GLY C 58 4062 7564 7920 -73 2245 416 C +ATOM 2089 C GLY C 58 33.219 4.095 19.192 1.00 49.94 C +ANISOU 2089 C GLY C 58 3990 7376 7609 11 2048 441 C +ATOM 2090 O GLY C 58 33.390 2.894 19.448 1.00 50.91 O +ANISOU 2090 O GLY C 58 4026 7445 7871 163 2096 501 O +ATOM 2091 N LEU C 59 32.137 4.780 19.577 1.00 47.87 N +ANISOU 2091 N LEU C 59 3918 7160 7109 -78 1846 404 N +ATOM 2092 CA LEU C 59 31.023 4.177 20.341 1.00 46.03 C +ANISOU 2092 CA LEU C 59 3809 6931 6749 -11 1669 431 C +ATOM 2093 C LEU C 59 29.742 4.421 19.550 1.00 43.75 C +ANISOU 2093 C LEU C 59 3852 6558 6212 -88 1703 325 C +ATOM 2094 O LEU C 59 29.532 5.545 19.089 1.00 43.67 O +ANISOU 2094 O LEU C 59 3951 6568 6073 -220 1694 264 O +ATOM 2095 CB LEU C 59 30.928 4.806 21.735 1.00 45.69 C +ANISOU 2095 CB LEU C 59 3651 7046 6662 -40 1371 497 C +ATOM 2096 CG LEU C 59 32.237 4.966 22.519 1.00 48.28 C +ANISOU 2096 CG LEU C 59 3645 7496 7202 -15 1280 587 C +ATOM 2097 CD1 LEU C 59 31.994 5.689 23.837 1.00 47.78 C +ANISOU 2097 CD1 LEU C 59 3528 7595 7030 -65 972 616 C +ATOM 2098 CD2 LEU C 59 32.913 3.626 22.782 1.00 50.25 C +ANISOU 2098 CD2 LEU C 59 3699 7717 7677 163 1353 703 C +ATOM 2099 N THR C 60 28.903 3.403 19.390 1.00 42.24 N +ANISOU 2099 N THR C 60 3810 6270 5969 -9 1735 309 N +ATOM 2100 CA THR C 60 27.710 3.497 18.526 1.00 40.08 C +ANISOU 2100 CA THR C 60 3839 5909 5479 -78 1771 204 C +ATOM 2101 C THR C 60 26.438 3.831 19.326 1.00 36.95 C +ANISOU 2101 C THR C 60 3558 5562 4918 -111 1533 222 C +ATOM 2102 O THR C 60 26.178 3.219 20.372 1.00 37.03 O +ANISOU 2102 O THR C 60 3484 5604 4981 -24 1408 306 O +ATOM 2103 CB THR C 60 27.543 2.223 17.690 1.00 41.17 C +ANISOU 2103 CB THR C 60 4087 5893 5663 4 1968 144 C +ATOM 2104 OG1 THR C 60 28.729 2.079 16.906 1.00 43.35 O +ANISOU 2104 OG1 THR C 60 4264 6128 6076 28 2211 117 O +ATOM 2105 CG2 THR C 60 26.324 2.294 16.779 1.00 40.41 C +ANISOU 2105 CG2 THR C 60 4296 5717 5340 -74 1980 28 C +ATOM 2106 N LEU C 61 25.676 4.803 18.817 1.00 34.25 N +ANISOU 2106 N LEU C 61 3404 5224 4385 -230 1486 153 N +ATOM 2107 CA LEU C 61 24.347 5.180 19.321 1.00 31.20 C +ANISOU 2107 CA LEU C 61 3156 4860 3837 -268 1299 151 C +ATOM 2108 C LEU C 61 23.325 4.935 18.222 1.00 29.50 C +ANISOU 2108 C LEU C 61 3192 4536 3480 -309 1363 64 C +ATOM 2109 O LEU C 61 23.677 5.037 17.033 1.00 30.07 O +ANISOU 2109 O LEU C 61 3360 4553 3512 -354 1526 -4 O +ATOM 2110 CB LEU C 61 24.330 6.656 19.713 1.00 30.55 C +ANISOU 2110 CB LEU C 61 3062 4873 3670 -373 1169 149 C +ATOM 2111 CG LEU C 61 25.312 7.057 20.810 1.00 31.47 C +ANISOU 2111 CG LEU C 61 2939 5111 3905 -360 1070 211 C +ATOM 2112 CD1 LEU C 61 25.225 8.542 21.095 1.00 30.95 C +ANISOU 2112 CD1 LEU C 61 2891 5110 3758 -480 953 179 C +ATOM 2113 CD2 LEU C 61 25.068 6.261 22.082 1.00 31.42 C +ANISOU 2113 CD2 LEU C 61 2834 5167 3937 -250 934 296 C +ATOM 2114 N HIS C 62 22.095 4.606 18.623 1.00 27.12 N +ANISOU 2114 N HIS C 62 2988 4210 3103 -294 1238 72 N +ATOM 2115 CA HIS C 62 20.961 4.434 17.690 1.00 25.81 C +ANISOU 2115 CA HIS C 62 3050 3954 2800 -345 1244 -7 C +ATOM 2116 C HIS C 62 19.713 5.144 18.242 1.00 23.45 C +ANISOU 2116 C HIS C 62 2826 3697 2385 -393 1052 16 C +ATOM 2117 O HIS C 62 19.755 5.662 19.379 1.00 22.65 O +ANISOU 2117 O HIS C 62 2610 3687 2306 -376 934 84 O +ATOM 2118 CB HIS C 62 20.728 2.940 17.395 1.00 26.67 C +ANISOU 2118 CB HIS C 62 3196 3942 2995 -269 1335 -40 C +ATOM 2119 CG HIS C 62 20.228 2.150 18.560 1.00 26.27 C +ANISOU 2119 CG HIS C 62 3048 3885 3048 -183 1234 48 C +ATOM 2120 ND1 HIS C 62 19.009 1.499 18.544 1.00 25.97 N +ANISOU 2120 ND1 HIS C 62 3117 3762 2989 -184 1172 31 N +ATOM 2121 CD2 HIS C 62 20.775 1.907 19.778 1.00 26.41 C +ANISOU 2121 CD2 HIS C 62 2872 3973 3188 -95 1182 166 C +ATOM 2122 CE1 HIS C 62 18.824 0.889 19.704 1.00 25.72 C +ANISOU 2122 CE1 HIS C 62 2963 3741 3066 -98 1107 142 C +ATOM 2123 NE2 HIS C 62 19.894 1.121 20.475 1.00 26.09 N +ANISOU 2123 NE2 HIS C 62 2834 3889 3188 -39 1108 228 N +ATOM 2124 N GLN C 63 18.642 5.134 17.447 1.00 22.25 N +ANISOU 2124 N GLN C 63 2860 3479 2114 -447 1023 -42 N +ATOM 2125 CA GLN C 63 17.341 5.780 17.710 1.00 20.59 C +ANISOU 2125 CA GLN C 63 2735 3285 1802 -493 860 -26 C +ATOM 2126 C GLN C 63 17.463 7.286 17.572 1.00 19.76 C +ANISOU 2126 C GLN C 63 2660 3243 1602 -571 813 -19 C +ATOM 2127 O GLN C 63 18.098 7.945 18.421 1.00 19.25 O +ANISOU 2127 O GLN C 63 2467 3257 1589 -565 780 22 O +ATOM 2128 CB GLN C 63 16.758 5.408 19.074 1.00 19.87 C +ANISOU 2128 CB GLN C 63 2537 3227 1785 -424 747 52 C +ATOM 2129 CG GLN C 63 16.123 4.027 19.087 1.00 20.23 C +ANISOU 2129 CG GLN C 63 2599 3175 1909 -370 765 53 C +ATOM 2130 CD GLN C 63 14.801 3.982 18.356 1.00 19.91 C +ANISOU 2130 CD GLN C 63 2714 3063 1789 -435 697 0 C +ATOM 2131 OE1 GLN C 63 14.263 5.012 17.952 1.00 19.69 O +ANISOU 2131 OE1 GLN C 63 2773 3066 1640 -506 619 -17 O +ATOM 2132 NE2 GLN C 63 14.260 2.786 18.211 1.00 20.37 N +ANISOU 2132 NE2 GLN C 63 2794 3017 1927 -410 716 -21 N +ATOM 2133 N SER C 64 16.847 7.827 16.523 1.00 19.30 N +ANISOU 2133 N SER C 64 2770 3148 1412 -646 801 -57 N +ATOM 2134 CA SER C 64 17.119 9.210 16.116 1.00 19.07 C +ANISOU 2134 CA SER C 64 2789 3152 1305 -724 799 -44 C +ATOM 2135 C SER C 64 16.736 10.210 17.203 1.00 17.73 C +ANISOU 2135 C SER C 64 2542 3032 1160 -729 665 4 C +ATOM 2136 O SER C 64 17.428 11.212 17.362 1.00 17.98 O +ANISOU 2136 O SER C 64 2524 3097 1210 -773 682 16 O +ATOM 2137 CB SER C 64 16.431 9.554 14.817 1.00 19.54 C +ANISOU 2137 CB SER C 64 3050 3166 1206 -792 795 -71 C +ATOM 2138 OG SER C 64 15.035 9.573 14.978 1.00 18.79 O +ANISOU 2138 OG SER C 64 3019 3051 1068 -793 638 -57 O +ATOM 2139 N LEU C 65 15.638 9.978 17.915 1.00 16.53 N +ANISOU 2139 N LEU C 65 2385 2879 1013 -691 544 25 N +ATOM 2140 CA LEU C 65 15.233 10.928 18.972 1.00 15.60 C +ANISOU 2140 CA LEU C 65 2209 2807 909 -689 435 57 C +ATOM 2141 C LEU C 65 16.089 10.741 20.225 1.00 15.46 C +ANISOU 2141 C LEU C 65 2023 2871 977 -637 433 72 C +ATOM 2142 O LEU C 65 16.333 11.724 20.927 1.00 15.30 O +ANISOU 2142 O LEU C 65 1950 2900 962 -661 379 68 O +ATOM 2143 CB LEU C 65 13.749 10.811 19.290 1.00 14.88 C +ANISOU 2143 CB LEU C 65 2166 2690 797 -664 324 80 C +ATOM 2144 CG LEU C 65 12.788 10.992 18.106 1.00 15.03 C +ANISOU 2144 CG LEU C 65 2336 2640 733 -714 285 74 C +ATOM 2145 CD1 LEU C 65 11.381 10.972 18.664 1.00 14.44 C +ANISOU 2145 CD1 LEU C 65 2255 2548 682 -682 171 108 C +ATOM 2146 CD2 LEU C 65 13.037 12.249 17.288 1.00 15.41 C +ANISOU 2146 CD2 LEU C 65 2475 2672 707 -787 297 79 C +ATOM 2147 N ALA C 66 16.565 9.520 20.479 1.00 15.59 N +ANISOU 2147 N ALA C 66 1959 2899 1064 -569 486 88 N +ATOM 2148 CA ALA C 66 17.486 9.271 21.578 1.00 15.92 C +ANISOU 2148 CA ALA C 66 1835 3028 1185 -514 477 122 C +ATOM 2149 C ALA C 66 18.794 10.030 21.325 1.00 16.68 C +ANISOU 2149 C ALA C 66 1855 3159 1319 -572 532 95 C +ATOM 2150 O ALA C 66 19.317 10.684 22.240 1.00 16.84 O +ANISOU 2150 O ALA C 66 1771 3263 1364 -583 461 97 O +ATOM 2151 CB ALA C 66 17.703 7.789 21.770 1.00 16.40 C +ANISOU 2151 CB ALA C 66 1828 3071 1330 -423 533 163 C +ATOM 2152 N ILE C 67 19.257 10.017 20.078 1.00 17.21 N +ANISOU 2152 N ILE C 67 1988 3165 1386 -619 656 65 N +ATOM 2153 CA ILE C 67 20.511 10.688 19.687 1.00 18.16 C +ANISOU 2153 CA ILE C 67 2032 3303 1563 -680 744 51 C +ATOM 2154 C ILE C 67 20.351 12.201 19.814 1.00 17.83 C +ANISOU 2154 C ILE C 67 2025 3268 1479 -772 671 34 C +ATOM 2155 O ILE C 67 21.223 12.847 20.393 1.00 18.26 O +ANISOU 2155 O ILE C 67 1949 3376 1611 -810 648 27 O +ATOM 2156 CB ILE C 67 20.916 10.314 18.242 1.00 19.05 C +ANISOU 2156 CB ILE C 67 2236 3344 1658 -704 920 26 C +ATOM 2157 CG1 ILE C 67 21.311 8.834 18.171 1.00 19.68 C +ANISOU 2157 CG1 ILE C 67 2255 3401 1821 -609 1016 27 C +ATOM 2158 CG2 ILE C 67 22.045 11.218 17.736 1.00 20.13 C +ANISOU 2158 CG2 ILE C 67 2315 3488 1844 -785 1025 23 C +ATOM 2159 CD1 ILE C 67 21.121 8.217 16.799 1.00 20.35 C +ANISOU 2159 CD1 ILE C 67 2501 3395 1834 -618 1159 -26 C +ATOM 2160 N ALA C 68 19.263 12.735 19.242 1.00 17.15 N +ANISOU 2160 N ALA C 68 2109 3121 1287 -810 636 28 N +ATOM 2161 CA ALA C 68 18.947 14.179 19.298 1.00 17.12 C +ANISOU 2161 CA ALA C 68 2157 3093 1255 -888 574 21 C +ATOM 2162 C ALA C 68 18.857 14.661 20.745 1.00 16.87 C +ANISOU 2162 C ALA C 68 2024 3126 1260 -871 445 0 C +ATOM 2163 O ALA C 68 19.353 15.745 21.059 1.00 17.36 O +ANISOU 2163 O ALA C 68 2039 3189 1368 -941 421 -30 O +ATOM 2164 CB ALA C 68 17.675 14.487 18.563 1.00 16.57 C +ANISOU 2164 CB ALA C 68 2267 2951 1077 -902 538 37 C +ATOM 2165 N ARG C 69 18.260 13.859 21.625 1.00 16.31 N +ANISOU 2165 N ARG C 69 1921 3105 1169 -784 370 12 N +ATOM 2166 CA ARG C 69 18.191 14.230 23.052 1.00 16.40 C +ANISOU 2166 CA ARG C 69 1850 3199 1182 -759 256 -9 C +ATOM 2167 C ARG C 69 19.601 14.279 23.651 1.00 17.34 C +ANISOU 2167 C ARG C 69 1799 3406 1383 -778 247 -27 C +ATOM 2168 O ARG C 69 19.932 15.225 24.414 1.00 17.79 O +ANISOU 2168 O ARG C 69 1803 3505 1451 -829 166 -83 O +ATOM 2169 CB ARG C 69 17.299 13.264 23.820 1.00 16.03 C +ANISOU 2169 CB ARG C 69 1805 3193 1091 -656 202 30 C +ATOM 2170 CG ARG C 69 16.931 13.775 25.198 1.00 16.38 C +ANISOU 2170 CG ARG C 69 1817 3316 1089 -630 96 5 C +ATOM 2171 CD ARG C 69 15.766 13.027 25.820 1.00 15.95 C +ANISOU 2171 CD ARG C 69 1798 3277 983 -537 67 57 C +ATOM 2172 NE ARG C 69 14.563 13.098 25.000 1.00 15.34 N +ANISOU 2172 NE ARG C 69 1841 3092 894 -546 89 71 N +ATOM 2173 CZ ARG C 69 14.092 12.158 24.193 1.00 15.11 C +ANISOU 2173 CZ ARG C 69 1856 3000 885 -524 134 115 C +ATOM 2174 NH1 ARG C 69 14.709 10.991 24.075 1.00 15.51 N +ANISOU 2174 NH1 ARG C 69 1845 3066 980 -483 184 150 N +ATOM 2175 NH2 ARG C 69 12.974 12.397 23.508 1.00 14.72 N +ANISOU 2175 NH2 ARG C 69 1908 2865 820 -543 121 121 N +ATOM 2176 N TYR C 70 20.436 13.302 23.299 1.00 17.62 N +ANISOU 2176 N TYR C 70 1744 3462 1487 -740 327 11 N +ATOM 2177 CA TYR C 70 21.812 13.248 23.819 1.00 18.84 C +ANISOU 2177 CA TYR C 70 1706 3702 1746 -749 315 12 C +ATOM 2178 C TYR C 70 22.595 14.516 23.413 1.00 19.75 C +ANISOU 2178 C TYR C 70 1786 3786 1931 -878 342 -41 C +ATOM 2179 O TYR C 70 23.286 15.112 24.233 1.00 20.47 O +ANISOU 2179 O TYR C 70 1751 3949 2076 -924 249 -81 O +ATOM 2180 CB TYR C 70 22.506 11.971 23.342 1.00 19.34 C +ANISOU 2180 CB TYR C 70 1685 3764 1898 -677 427 71 C +ATOM 2181 CG TYR C 70 23.995 11.942 23.547 1.00 20.84 C +ANISOU 2181 CG TYR C 70 1664 4020 2233 -691 449 83 C +ATOM 2182 CD1 TYR C 70 24.537 11.547 24.770 1.00 21.64 C +ANISOU 2182 CD1 TYR C 70 1597 4248 2377 -629 325 121 C +ATOM 2183 CD2 TYR C 70 24.863 12.325 22.535 1.00 21.77 C +ANISOU 2183 CD2 TYR C 70 1743 4081 2446 -765 590 68 C +ATOM 2184 CE1 TYR C 70 25.912 11.517 24.970 1.00 23.33 C +ANISOU 2184 CE1 TYR C 70 1592 4529 2744 -642 325 141 C +ATOM 2185 CE2 TYR C 70 26.237 12.291 22.717 1.00 23.41 C +ANISOU 2185 CE2 TYR C 70 1730 4345 2817 -779 616 86 C +ATOM 2186 CZ TYR C 70 26.758 11.881 23.935 1.00 24.19 C +ANISOU 2186 CZ TYR C 70 1646 4568 2974 -717 475 122 C +ATOM 2187 OH TYR C 70 28.115 11.858 24.118 1.00 26.16 O +ANISOU 2187 OH TYR C 70 1655 4879 3402 -731 482 147 O +ATOM 2188 N LEU C 71 22.472 14.904 22.151 1.00 19.77 N +ANISOU 2188 N LEU C 71 1900 3681 1929 -937 465 -39 N +ATOM 2189 CA LEU C 71 23.221 16.042 21.593 1.00 20.96 C +ANISOU 2189 CA LEU C 71 2024 3778 2160 -1060 529 -64 C +ATOM 2190 C LEU C 71 22.762 17.373 22.174 1.00 21.27 C +ANISOU 2190 C LEU C 71 2111 3788 2180 -1137 417 -125 C +ATOM 2191 O LEU C 71 23.574 18.286 22.261 1.00 22.36 O +ANISOU 2191 O LEU C 71 2160 3910 2425 -1239 417 -163 O +ATOM 2192 CB LEU C 71 23.075 16.070 20.078 1.00 20.88 C +ANISOU 2192 CB LEU C 71 2153 3665 2112 -1093 695 -27 C +ATOM 2193 CG LEU C 71 23.719 14.909 19.338 1.00 21.37 C +ANISOU 2193 CG LEU C 71 2174 3735 2210 -1036 848 8 C +ATOM 2194 CD1 LEU C 71 23.422 15.033 17.856 1.00 21.56 C +ANISOU 2194 CD1 LEU C 71 2380 3667 2143 -1073 1000 30 C +ATOM 2195 CD2 LEU C 71 25.223 14.871 19.567 1.00 22.98 C +ANISOU 2195 CD2 LEU C 71 2149 3991 2591 -1062 911 14 C +ATOM 2196 N THR C 72 21.492 17.491 22.556 1.00 20.55 N +ANISOU 2196 N THR C 72 2152 3680 1976 -1091 333 -138 N +ATOM 2197 CA THR C 72 20.934 18.774 23.040 1.00 21.18 C +ANISOU 2197 CA THR C 72 2297 3705 2042 -1152 250 -203 C +ATOM 2198 C THR C 72 20.979 18.870 24.555 1.00 22.20 C +ANISOU 2198 C THR C 72 2341 3941 2152 -1127 104 -279 C +ATOM 2199 O THR C 72 20.661 19.922 25.116 1.00 22.68 O +ANISOU 2199 O THR C 72 2441 3964 2210 -1178 35 -361 O +ATOM 2200 CB THR C 72 19.507 18.985 22.555 1.00 19.86 C +ANISOU 2200 CB THR C 72 2316 3449 1780 -1116 253 -172 C +ATOM 2201 OG1 THR C 72 18.722 17.885 22.988 1.00 18.75 O +ANISOU 2201 OG1 THR C 72 2197 3373 1552 -1003 209 -143 O +ATOM 2202 CG2 THR C 72 19.463 19.078 21.053 1.00 19.96 C +ANISOU 2202 CG2 THR C 72 2433 3364 1785 -1154 376 -101 C +ATOM 2203 N LYS C 73 21.363 17.782 25.204 1.00 23.27 N +ANISOU 2203 N LYS C 73 2368 4204 2268 -1047 60 -251 N +ATOM 2204 CA LYS C 73 21.510 17.781 26.657 1.00 24.76 C +ANISOU 2204 CA LYS C 73 2475 4522 2408 -1018 -85 -308 C +ATOM 2205 C LYS C 73 22.540 18.850 27.015 1.00 26.88 C +ANISOU 2205 C LYS C 73 2635 4800 2776 -1144 -147 -406 C +ATOM 2206 O LYS C 73 23.629 18.942 26.373 1.00 28.45 O +ANISOU 2206 O LYS C 73 2716 4976 3115 -1217 -82 -387 O +ATOM 2207 CB LYS C 73 21.924 16.402 27.173 1.00 25.27 C +ANISOU 2207 CB LYS C 73 2425 4718 2457 -910 -113 -228 C +ATOM 2208 CG LYS C 73 21.342 16.044 28.537 1.00 25.53 C +ANISOU 2208 CG LYS C 73 2470 4874 2355 -823 -236 -233 C +ATOM 2209 CD LYS C 73 21.226 14.538 28.740 1.00 25.42 C +ANISOU 2209 CD LYS C 73 2412 4929 2316 -690 -217 -109 C +ATOM 2210 CE LYS C 73 19.806 14.034 28.560 1.00 24.13 C +ANISOU 2210 CE LYS C 73 2399 4701 2069 -613 -162 -59 C +ATOM 2211 NZ LYS C 73 19.693 12.604 28.951 1.00 24.15 N +ANISOU 2211 NZ LYS C 73 2351 4766 2059 -489 -152 59 N +ATOM 2212 N ASN C 74 22.193 19.680 27.985 1.00 27.60 N +ANISOU 2212 N ASN C 74 2766 4913 2807 -1176 -259 -517 N +ATOM 2213 CA ASN C 74 23.072 20.774 28.418 1.00 29.54 C +ANISOU 2213 CA ASN C 74 2921 5154 3147 -1311 -339 -641 C +ATOM 2214 C ASN C 74 23.119 21.956 27.436 1.00 29.74 C +ANISOU 2214 C ASN C 74 3007 4987 3304 -1434 -237 -671 C +ATOM 2215 O ASN C 74 23.990 22.821 27.597 1.00 31.35 O +ANISOU 2215 O ASN C 74 3113 5160 3636 -1564 -277 -759 O +ATOM 2216 CB ASN C 74 24.494 20.268 28.674 1.00 31.23 C +ANISOU 2216 CB ASN C 74 2909 5493 3462 -1340 -398 -620 C +ATOM 2217 CG ASN C 74 24.529 19.086 29.619 1.00 31.29 C +ANISOU 2217 CG ASN C 74 2846 5687 3353 -1211 -500 -561 C +ATOM 2218 OD1 ASN C 74 23.751 19.035 30.577 1.00 31.15 O +ANISOU 2218 OD1 ASN C 74 2922 5744 3168 -1146 -590 -601 O +ATOM 2219 ND2 ASN C 74 25.444 18.159 29.374 1.00 31.69 N +ANISOU 2219 ND2 ASN C 74 2730 5810 3498 -1171 -477 -459 N +ATOM 2220 N THR C 75 22.213 22.020 26.472 1.00 28.17 N +ANISOU 2220 N THR C 75 2960 4661 3080 -1401 -119 -596 N +ATOM 2221 CA THR C 75 22.129 23.167 25.554 1.00 28.83 C +ANISOU 2221 CA THR C 75 3124 4558 3271 -1504 -24 -599 C +ATOM 2222 C THR C 75 20.815 23.910 25.759 1.00 28.61 C +ANISOU 2222 C THR C 75 3268 4424 3175 -1472 -41 -642 C +ATOM 2223 O THR C 75 19.888 23.380 26.375 1.00 27.50 O +ANISOU 2223 O THR C 75 3194 4353 2902 -1362 -92 -645 O +ATOM 2224 CB THR C 75 22.256 22.773 24.069 1.00 28.00 C +ANISOU 2224 CB THR C 75 3055 4380 3200 -1502 137 -459 C +ATOM 2225 OG1 THR C 75 21.068 22.115 23.620 1.00 25.91 O +ANISOU 2225 OG1 THR C 75 2938 4105 2802 -1390 169 -378 O +ATOM 2226 CG2 THR C 75 23.471 21.892 23.821 1.00 28.60 C +ANISOU 2226 CG2 THR C 75 2962 4556 3345 -1505 185 -408 C +ATOM 2227 N ASP C 76 20.765 25.116 25.214 1.00 30.14 N +ANISOU 2227 N ASP C 76 3524 4445 3482 -1567 15 -661 N +ATOM 2228 CA ASP C 76 19.546 25.954 25.148 1.00 30.56 C +ANISOU 2228 CA ASP C 76 3736 4353 3520 -1539 28 -675 C +ATOM 2229 C ASP C 76 18.404 25.226 24.433 1.00 28.61 C +ANISOU 2229 C ASP C 76 3606 4101 3161 -1418 77 -539 C +ATOM 2230 O ASP C 76 17.236 25.433 24.793 1.00 28.71 O +ANISOU 2230 O ASP C 76 3715 4074 3119 -1342 49 -554 O +ATOM 2231 CB ASP C 76 19.854 27.307 24.469 1.00 32.74 C +ANISOU 2231 CB ASP C 76 4045 4424 3969 -1665 103 -678 C +ATOM 2232 CG ASP C 76 20.403 27.182 23.029 1.00 33.71 C +ANISOU 2232 CG ASP C 76 4165 4489 4155 -1715 237 -520 C +ATOM 2233 OD1 ASP C 76 21.095 26.162 22.726 1.00 33.79 O +ANISOU 2233 OD1 ASP C 76 4085 4626 4125 -1698 267 -463 O +ATOM 2234 OD2 ASP C 76 20.150 28.111 22.192 1.00 35.03 O +ANISOU 2234 OD2 ASP C 76 4423 4477 4409 -1767 322 -448 O +ATOM 2235 N LEU C 77 18.717 24.368 23.461 1.00 27.20 N +ANISOU 2235 N LEU C 77 3415 3965 2954 -1401 149 -417 N +ATOM 2236 CA LEU C 77 17.680 23.667 22.678 1.00 25.26 C +ANISOU 2236 CA LEU C 77 3281 3710 2604 -1306 183 -299 C +ATOM 2237 C LEU C 77 16.812 22.711 23.516 1.00 23.70 C +ANISOU 2237 C LEU C 77 3088 3625 2290 -1182 108 -314 C +ATOM 2238 O LEU C 77 15.715 22.374 23.062 1.00 22.21 O +ANISOU 2238 O LEU C 77 2992 3404 2041 -1110 112 -240 O +ATOM 2239 CB LEU C 77 18.321 22.893 21.524 1.00 25.04 C +ANISOU 2239 CB LEU C 77 3242 3711 2558 -1320 281 -197 C +ATOM 2240 CG LEU C 77 18.943 23.715 20.397 1.00 26.25 C +ANISOU 2240 CG LEU C 77 3429 3748 2796 -1425 395 -133 C +ATOM 2241 CD1 LEU C 77 19.558 22.770 19.379 1.00 26.21 C +ANISOU 2241 CD1 LEU C 77 3416 3799 2742 -1420 505 -50 C +ATOM 2242 CD2 LEU C 77 17.939 24.643 19.722 1.00 26.38 C +ANISOU 2242 CD2 LEU C 77 3599 3614 2807 -1428 407 -60 C +ATOM 2243 N ALA C 78 17.278 22.272 24.687 1.00 23.61 N +ANISOU 2243 N ALA C 78 2976 3744 2250 -1159 38 -395 N +ATOM 2244 CA ALA C 78 16.556 21.254 25.479 1.00 22.60 C +ANISOU 2244 CA ALA C 78 2845 3731 2010 -1040 -14 -383 C +ATOM 2245 C ALA C 78 15.331 21.817 26.207 1.00 22.36 C +ANISOU 2245 C ALA C 78 2897 3659 1939 -983 -50 -433 C +ATOM 2246 O ALA C 78 14.436 21.040 26.511 1.00 21.55 O +ANISOU 2246 O ALA C 78 2818 3607 1760 -883 -59 -384 O +ATOM 2247 CB ALA C 78 17.486 20.588 26.473 1.00 23.07 C +ANISOU 2247 CB ALA C 78 2772 3952 2038 -1027 -77 -428 C +ATOM 2248 N GLY C 79 15.317 23.114 26.522 1.00 23.27 N +ANISOU 2248 N GLY C 79 3046 3677 2116 -1044 -60 -531 N +ATOM 2249 CA GLY C 79 14.246 23.745 27.329 1.00 23.57 C +ANISOU 2249 CA GLY C 79 3156 3669 2130 -987 -77 -604 C +ATOM 2250 C GLY C 79 14.779 24.433 28.588 1.00 25.05 C +ANISOU 2250 C GLY C 79 3314 3902 2299 -1031 -136 -780 C +ATOM 2251 O GLY C 79 15.808 24.037 29.102 1.00 25.45 O +ANISOU 2251 O GLY C 79 3273 4083 2312 -1071 -196 -828 O +ATOM 2252 N ASN C 80 14.062 25.432 29.091 1.00 26.08 N +ANISOU 2252 N ASN C 80 3523 3929 2457 -1020 -122 -880 N +ATOM 2253 CA ASN C 80 14.557 26.331 30.156 1.00 28.14 C +ANISOU 2253 CA ASN C 80 3784 4192 2715 -1085 -172 -1081 C +ATOM 2254 C ASN C 80 14.224 25.859 31.585 1.00 28.25 C +ANISOU 2254 C ASN C 80 3809 4377 2546 -1000 -221 -1175 C +ATOM 2255 O ASN C 80 14.801 26.412 32.528 1.00 29.70 O +ANISOU 2255 O ASN C 80 3989 4610 2684 -1060 -289 -1351 O +ATOM 2256 CB ASN C 80 14.041 27.760 29.943 1.00 29.79 C +ANISOU 2256 CB ASN C 80 4080 4171 3066 -1124 -115 -1161 C +ATOM 2257 CG ASN C 80 14.288 28.306 28.525 1.00 30.18 C +ANISOU 2257 CG ASN C 80 4136 4043 3287 -1201 -57 -1043 C +ATOM 2258 OD1 ASN C 80 15.377 28.153 27.955 1.00 30.37 O +ANISOU 2258 OD1 ASN C 80 4086 4091 3361 -1298 -67 -1004 O +ATOM 2259 ND2 ASN C 80 13.283 28.994 27.962 1.00 30.59 N +ANISOU 2259 ND2 ASN C 80 4274 3912 3434 -1155 11 -980 N +ATOM 2260 N THR C 81 13.311 24.889 31.743 1.00 26.57 N +ANISOU 2260 N THR C 81 3613 4249 2231 -870 -188 -1061 N +ATOM 2261 CA THR C 81 12.985 24.241 33.038 1.00 26.76 C +ANISOU 2261 CA THR C 81 3646 4454 2065 -776 -215 -1101 C +ATOM 2262 C THR C 81 12.797 22.731 32.840 1.00 25.31 C +ANISOU 2262 C THR C 81 3405 4400 1811 -687 -210 -916 C +ATOM 2263 O THR C 81 12.609 22.280 31.708 1.00 23.57 O +ANISOU 2263 O THR C 81 3164 4104 1687 -684 -172 -778 O +ATOM 2264 CB THR C 81 11.699 24.796 33.698 1.00 27.36 C +ANISOU 2264 CB THR C 81 3825 4465 2105 -686 -134 -1172 C +ATOM 2265 OG1 THR C 81 10.545 24.394 32.942 1.00 25.46 O +ANISOU 2265 OG1 THR C 81 3596 4135 1941 -598 -49 -1010 O +ATOM 2266 CG2 THR C 81 11.725 26.311 33.871 1.00 28.85 C +ANISOU 2266 CG2 THR C 81 4084 4487 2389 -759 -115 -1360 C +ATOM 2267 N GLU C 82 12.846 21.972 33.935 1.00 25.98 N +ANISOU 2267 N GLU C 82 3472 4671 1726 -617 -247 -915 N +ATOM 2268 CA GLU C 82 12.614 20.513 33.904 1.00 25.05 C +ANISOU 2268 CA GLU C 82 3302 4665 1550 -524 -233 -737 C +ATOM 2269 C GLU C 82 11.252 20.234 33.238 1.00 23.31 C +ANISOU 2269 C GLU C 82 3123 4325 1409 -448 -129 -621 C +ATOM 2270 O GLU C 82 11.178 19.387 32.336 1.00 21.39 O +ANISOU 2270 O GLU C 82 2836 4052 1237 -437 -113 -483 O +ATOM 2271 CB GLU C 82 12.688 19.894 35.309 1.00 26.72 C +ANISOU 2271 CB GLU C 82 3510 5084 1556 -447 -274 -745 C +ATOM 2272 CG GLU C 82 14.085 19.439 35.731 1.00 28.12 C +ANISOU 2272 CG GLU C 82 3593 5426 1665 -491 -401 -751 C +ATOM 2273 CD GLU C 82 14.184 18.961 37.190 1.00 30.26 C +ANISOU 2273 CD GLU C 82 3876 5916 1703 -417 -463 -760 C +ATOM 2274 OE1 GLU C 82 15.315 18.947 37.735 1.00 32.26 O +ANISOU 2274 OE1 GLU C 82 4064 6310 1881 -466 -598 -813 O +ATOM 2275 OE2 GLU C 82 13.143 18.598 37.803 1.00 30.84 O +ANISOU 2275 OE2 GLU C 82 4020 6029 1665 -310 -378 -705 O +ATOM 2276 N MET C 83 10.220 20.977 33.657 1.00 23.62 N +ANISOU 2276 N MET C 83 3239 4290 1446 -403 -63 -688 N +ATOM 2277 CA AMET C 83 8.858 20.826 33.091 0.50 22.65 C +ANISOU 2277 CA AMET C 83 3134 4049 1419 -330 25 -581 C +ATOM 2278 CA BMET C 83 8.865 20.868 33.096 0.50 22.79 C +ANISOU 2278 CA BMET C 83 3155 4066 1439 -332 25 -586 C +ATOM 2279 C MET C 83 8.851 21.179 31.595 1.00 21.32 C +ANISOU 2279 C MET C 83 2963 3716 1420 -397 17 -521 C +ATOM 2280 O MET C 83 8.232 20.458 30.822 1.00 19.68 O +ANISOU 2280 O MET C 83 2731 3470 1273 -363 35 -385 O +ATOM 2281 CB AMET C 83 7.822 21.666 33.850 0.50 24.00 C +ANISOU 2281 CB AMET C 83 3374 4164 1580 -264 109 -672 C +ATOM 2282 CB BMET C 83 7.922 21.829 33.813 0.50 24.36 C +ANISOU 2282 CB BMET C 83 3425 4197 1633 -278 103 -692 C +ATOM 2283 CG AMET C 83 7.596 21.218 35.292 0.50 25.29 C +ANISOU 2283 CG AMET C 83 3559 4496 1551 -179 147 -706 C +ATOM 2284 CG BMET C 83 6.509 21.696 33.341 0.50 24.11 C +ANISOU 2284 CG BMET C 83 3387 4055 1718 -196 189 -578 C +ATOM 2285 SD AMET C 83 6.021 20.404 35.629 0.50 25.38 S +ANISOU 2285 SD AMET C 83 3551 4518 1573 -36 281 -555 S +ATOM 2286 SD BMET C 83 6.076 19.971 33.557 0.50 23.75 S +ANISOU 2286 SD BMET C 83 3268 4148 1606 -114 210 -395 S +ATOM 2287 CE AMET C 83 4.901 21.632 34.970 0.50 25.54 C +ANISOU 2287 CE AMET C 83 3600 4302 1801 -21 362 -599 C +ATOM 2288 CE BMET C 83 5.443 20.011 35.240 0.50 25.39 C +ANISOU 2288 CE BMET C 83 3518 4477 1650 -5 313 -459 C +ATOM 2289 N GLU C 84 9.539 22.249 31.208 1.00 21.36 N +ANISOU 2289 N GLU C 84 2994 3628 1492 -493 -9 -620 N +ATOM 2290 CA GLU C 84 9.618 22.643 29.793 1.00 20.37 C +ANISOU 2290 CA GLU C 84 2879 3354 1505 -558 -9 -551 C +ATOM 2291 C GLU C 84 10.365 21.583 28.964 1.00 18.43 C +ANISOU 2291 C GLU C 84 2578 3176 1248 -595 -41 -443 C +ATOM 2292 O GLU C 84 9.995 21.359 27.809 1.00 17.29 O +ANISOU 2292 O GLU C 84 2450 2949 1168 -602 -28 -337 O +ATOM 2293 CB GLU C 84 10.176 24.062 29.643 1.00 22.07 C +ANISOU 2293 CB GLU C 84 3134 3441 1808 -653 -12 -671 C +ATOM 2294 CG GLU C 84 9.083 25.096 29.899 1.00 23.53 C +ANISOU 2294 CG GLU C 84 3385 3481 2074 -601 46 -725 C +ATOM 2295 CD GLU C 84 9.509 26.551 29.842 1.00 25.64 C +ANISOU 2295 CD GLU C 84 3700 3588 2454 -686 58 -852 C +ATOM 2296 OE1 GLU C 84 10.679 26.827 29.503 1.00 26.58 O +ANISOU 2296 OE1 GLU C 84 3795 3700 2602 -802 17 -891 O +ATOM 2297 OE2 GLU C 84 8.657 27.436 30.147 1.00 27.29 O +ANISOU 2297 OE2 GLU C 84 3961 3663 2742 -635 118 -911 O +ATOM 2298 N GLN C 85 11.360 20.923 29.556 1.00 17.87 N +ANISOU 2298 N GLN C 85 2445 3252 1092 -609 -81 -469 N +ATOM 2299 CA GLN C 85 12.056 19.803 28.894 1.00 16.60 C +ANISOU 2299 CA GLN C 85 2222 3155 930 -622 -92 -370 C +ATOM 2300 C GLN C 85 11.092 18.643 28.619 1.00 14.88 C +ANISOU 2300 C GLN C 85 2004 2949 700 -533 -62 -242 C +ATOM 2301 O GLN C 85 11.155 18.041 27.535 1.00 14.05 O +ANISOU 2301 O GLN C 85 1897 2800 639 -552 -48 -160 O +ATOM 2302 CB GLN C 85 13.283 19.384 29.688 1.00 17.51 C +ANISOU 2302 CB GLN C 85 2252 3421 977 -642 -147 -417 C +ATOM 2303 CG GLN C 85 14.332 20.473 29.581 1.00 18.85 C +ANISOU 2303 CG GLN C 85 2402 3550 1207 -760 -181 -530 C +ATOM 2304 CD GLN C 85 15.661 20.184 30.216 1.00 19.96 C +ANISOU 2304 CD GLN C 85 2435 3833 1316 -801 -256 -577 C +ATOM 2305 OE1 GLN C 85 15.878 19.117 30.769 1.00 20.24 O +ANISOU 2305 OE1 GLN C 85 2408 4008 1272 -731 -287 -514 O +ATOM 2306 NE2 GLN C 85 16.568 21.142 30.099 1.00 21.06 N +ANISOU 2306 NE2 GLN C 85 2539 3926 1533 -918 -287 -678 N +ATOM 2307 N CYS C 86 10.192 18.370 29.553 1.00 14.37 N +ANISOU 2307 N CYS C 86 1944 2934 580 -445 -45 -232 N +ATOM 2308 CA CYS C 86 9.124 17.377 29.338 1.00 13.25 C +ANISOU 2308 CA CYS C 86 1793 2781 460 -369 -11 -112 C +ATOM 2309 C CYS C 86 8.242 17.776 28.146 1.00 12.52 C +ANISOU 2309 C CYS C 86 1745 2537 473 -389 -3 -65 C +ATOM 2310 O CYS C 86 7.955 16.927 27.307 1.00 11.76 O +ANISOU 2310 O CYS C 86 1639 2414 415 -390 -9 22 O +ATOM 2311 CB CYS C 86 8.294 17.190 30.599 1.00 13.71 C +ANISOU 2311 CB CYS C 86 1846 2910 450 -274 27 -108 C +ATOM 2312 SG CYS C 86 7.103 15.831 30.514 1.00 13.01 S +ANISOU 2312 SG CYS C 86 1714 2818 411 -189 76 48 S +ATOM 2313 N HIS C 87 7.819 19.045 28.090 1.00 12.82 N +ANISOU 2313 N HIS C 87 1832 2477 560 -405 3 -123 N +ATOM 2314 CA HIS C 87 6.956 19.554 27.015 1.00 12.55 C +ANISOU 2314 CA HIS C 87 1836 2302 628 -415 -3 -63 C +ATOM 2315 C HIS C 87 7.654 19.395 25.663 1.00 11.95 C +ANISOU 2315 C HIS C 87 1789 2187 563 -498 -34 -18 C +ATOM 2316 O HIS C 87 7.029 18.990 24.700 1.00 11.49 O +ANISOU 2316 O HIS C 87 1750 2079 536 -498 -59 68 O +ATOM 2317 CB HIS C 87 6.561 21.012 27.246 1.00 13.55 C +ANISOU 2317 CB HIS C 87 2007 2319 820 -414 17 -133 C +ATOM 2318 CG HIS C 87 5.731 21.243 28.467 1.00 14.30 C +ANISOU 2318 CG HIS C 87 2089 2435 908 -324 72 -183 C +ATOM 2319 ND1 HIS C 87 4.665 20.438 28.800 1.00 14.16 N +ANISOU 2319 ND1 HIS C 87 2023 2454 903 -236 103 -100 N +ATOM 2320 CD2 HIS C 87 5.775 22.219 29.405 1.00 15.47 C +ANISOU 2320 CD2 HIS C 87 2269 2563 1043 -309 114 -311 C +ATOM 2321 CE1 HIS C 87 4.099 20.888 29.912 1.00 15.11 C +ANISOU 2321 CE1 HIS C 87 2146 2586 1008 -164 176 -166 C +ATOM 2322 NE2 HIS C 87 4.758 21.978 30.296 1.00 15.96 N +ANISOU 2322 NE2 HIS C 87 2311 2661 1092 -205 182 -304 N +ATOM 2323 N VAL C 88 8.952 19.674 25.621 1.00 12.07 N +ANISOU 2323 N VAL C 88 1804 2232 547 -570 -31 -80 N +ATOM 2324 CA VAL C 88 9.766 19.523 24.399 1.00 11.81 C +ANISOU 2324 CA VAL C 88 1797 2173 517 -648 -29 -42 C +ATOM 2325 C VAL C 88 9.694 18.060 23.944 1.00 11.03 C +ANISOU 2325 C VAL C 88 1676 2134 380 -621 -30 27 C +ATOM 2326 O VAL C 88 9.367 17.789 22.774 1.00 10.90 O +ANISOU 2326 O VAL C 88 1714 2063 365 -644 -39 89 O +ATOM 2327 CB VAL C 88 11.233 19.979 24.601 1.00 12.36 C +ANISOU 2327 CB VAL C 88 1834 2276 583 -726 -13 -121 C +ATOM 2328 CG1 VAL C 88 12.103 19.577 23.412 1.00 12.25 C +ANISOU 2328 CG1 VAL C 88 1830 2255 567 -792 20 -72 C +ATOM 2329 CG2 VAL C 88 11.332 21.479 24.796 1.00 13.31 C +ANISOU 2329 CG2 VAL C 88 1988 2298 768 -778 -9 -194 C +ATOM 2330 N ASP C 89 9.969 17.146 24.859 1.00 10.75 N +ANISOU 2330 N ASP C 89 1570 2205 309 -572 -24 16 N +ATOM 2331 CA ASP C 89 9.937 15.705 24.574 1.00 10.24 C +ANISOU 2331 CA ASP C 89 1475 2181 233 -540 -13 77 C +ATOM 2332 C ASP C 89 8.541 15.292 24.106 1.00 9.87 C +ANISOU 2332 C ASP C 89 1457 2069 221 -505 -36 144 C +ATOM 2333 O ASP C 89 8.431 14.543 23.138 1.00 9.62 O +ANISOU 2333 O ASP C 89 1455 2006 195 -527 -43 180 O +ATOM 2334 CB ASP C 89 10.301 14.872 25.805 1.00 10.34 C +ANISOU 2334 CB ASP C 89 1404 2310 214 -475 -4 80 C +ATOM 2335 CG ASP C 89 11.785 14.727 26.059 1.00 10.84 C +ANISOU 2335 CG ASP C 89 1407 2454 257 -504 2 43 C +ATOM 2336 OD1 ASP C 89 12.661 15.092 25.207 1.00 11.10 O +ANISOU 2336 OD1 ASP C 89 1451 2453 313 -578 21 17 O +ATOM 2337 OD2 ASP C 89 12.107 14.243 27.169 1.00 11.32 O +ANISOU 2337 OD2 ASP C 89 1399 2621 278 -449 -10 50 O +ATOM 2338 N ALA C 90 7.500 15.780 24.794 1.00 9.99 N +ANISOU 2338 N ALA C 90 1461 2067 268 -454 -47 152 N +ATOM 2339 CA ALA C 90 6.096 15.407 24.498 1.00 9.94 C +ANISOU 2339 CA ALA C 90 1447 2003 326 -417 -74 223 C +ATOM 2340 C ALA C 90 5.630 15.949 23.139 1.00 10.22 C +ANISOU 2340 C ALA C 90 1552 1941 389 -469 -132 255 C +ATOM 2341 O ALA C 90 4.893 15.258 22.432 1.00 10.24 O +ANISOU 2341 O ALA C 90 1556 1910 421 -474 -180 308 O +ATOM 2342 CB ALA C 90 5.168 15.860 25.605 1.00 10.25 C +ANISOU 2342 CB ALA C 90 1444 2048 402 -342 -47 225 C +ATOM 2343 N ILE C 91 6.022 17.163 22.773 1.00 10.70 N +ANISOU 2343 N ILE C 91 1670 1952 442 -510 -135 228 N +ATOM 2344 CA ILE C 91 5.671 17.693 21.445 1.00 11.28 C +ANISOU 2344 CA ILE C 91 1821 1941 522 -557 -191 282 C +ATOM 2345 C ILE C 91 6.390 16.883 20.359 1.00 11.36 C +ANISOU 2345 C ILE C 91 1890 1977 449 -620 -194 287 C +ATOM 2346 O ILE C 91 5.775 16.514 19.339 1.00 11.69 O +ANISOU 2346 O ILE C 91 1981 1988 470 -641 -259 337 O +ATOM 2347 CB ILE C 91 5.980 19.194 21.347 1.00 11.90 C +ANISOU 2347 CB ILE C 91 1948 1946 626 -584 -176 267 C +ATOM 2348 CG1 ILE C 91 4.997 19.981 22.221 1.00 12.34 C +ANISOU 2348 CG1 ILE C 91 1960 1947 779 -511 -173 263 C +ATOM 2349 CG2 ILE C 91 5.930 19.660 19.900 1.00 12.51 C +ANISOU 2349 CG2 ILE C 91 2120 1953 677 -640 -221 341 C +ATOM 2350 CD1 ILE C 91 3.579 20.080 21.647 1.00 12.82 C +ANISOU 2350 CD1 ILE C 91 2009 1937 923 -468 -245 364 C +ATOM 2351 N VAL C 92 7.666 16.582 20.592 1.00 11.38 N +ANISOU 2351 N VAL C 92 1880 2036 405 -647 -124 231 N +ATOM 2352 CA VAL C 92 8.459 15.748 19.667 1.00 11.65 C +ANISOU 2352 CA VAL C 92 1960 2094 372 -694 -92 223 C +ATOM 2353 C VAL C 92 7.808 14.384 19.501 1.00 11.78 C +ANISOU 2353 C VAL C 92 1959 2121 394 -666 -121 237 C +ATOM 2354 O VAL C 92 7.635 13.907 18.358 1.00 12.28 O +ANISOU 2354 O VAL C 92 2102 2158 403 -707 -148 244 O +ATOM 2355 CB VAL C 92 9.902 15.609 20.159 1.00 11.53 C +ANISOU 2355 CB VAL C 92 1893 2141 347 -710 -8 167 C +ATOM 2356 CG1 VAL C 92 10.635 14.521 19.407 1.00 11.67 C +ANISOU 2356 CG1 VAL C 92 1929 2180 322 -731 48 155 C +ATOM 2357 CG2 VAL C 92 10.635 16.939 20.014 1.00 12.05 C +ANISOU 2357 CG2 VAL C 92 1984 2175 418 -768 21 149 C +ATOM 2358 N ASP C 93 7.461 13.759 20.620 1.00 11.78 N +ANISOU 2358 N ASP C 93 1863 2157 453 -603 -113 238 N +ATOM 2359 CA ASP C 93 6.828 12.430 20.593 1.00 12.07 C +ANISOU 2359 CA ASP C 93 1867 2187 531 -578 -130 258 C +ATOM 2360 C ASP C 93 5.475 12.471 19.880 1.00 12.81 C +ANISOU 2360 C ASP C 93 1991 2217 657 -594 -230 300 C +ATOM 2361 O ASP C 93 5.146 11.521 19.181 1.00 13.19 O +ANISOU 2361 O ASP C 93 2064 2237 708 -623 -264 293 O +ATOM 2362 CB ASP C 93 6.650 11.891 22.006 1.00 11.85 C +ANISOU 2362 CB ASP C 93 1730 2209 563 -502 -93 279 C +ATOM 2363 CG ASP C 93 7.953 11.431 22.629 1.00 11.92 C +ANISOU 2363 CG ASP C 93 1695 2290 543 -482 -19 253 C +ATOM 2364 OD1 ASP C 93 7.922 11.049 23.850 1.00 12.11 O +ANISOU 2364 OD1 ASP C 93 1639 2374 589 -415 7 282 O +ATOM 2365 OD2 ASP C 93 8.999 11.445 21.915 1.00 12.23 O +ANISOU 2365 OD2 ASP C 93 1775 2332 540 -528 13 214 O +ATOM 2366 N THR C 94 4.690 13.517 20.105 1.00 13.39 N +ANISOU 2366 N THR C 94 2051 2264 770 -574 -277 339 N +ATOM 2367 CA THR C 94 3.389 13.685 19.457 1.00 14.45 C +ANISOU 2367 CA THR C 94 2190 2342 956 -582 -388 395 C +ATOM 2368 C THR C 94 3.576 13.762 17.942 1.00 15.67 C +ANISOU 2368 C THR C 94 2470 2475 1006 -658 -458 393 C +ATOM 2369 O THR C 94 2.903 13.033 17.213 1.00 16.20 O +ANISOU 2369 O THR C 94 2555 2523 1074 -691 -546 399 O +ATOM 2370 CB THR C 94 2.671 14.929 19.978 1.00 14.68 C +ANISOU 2370 CB THR C 94 2180 2338 1059 -534 -405 440 C +ATOM 2371 OG1 THR C 94 2.352 14.693 21.347 1.00 14.38 O +ANISOU 2371 OG1 THR C 94 2035 2328 1097 -461 -335 437 O +ATOM 2372 CG2 THR C 94 1.385 15.225 19.200 1.00 15.62 C +ANISOU 2372 CG2 THR C 94 2291 2397 1243 -539 -533 517 C +ATOM 2373 N LEU C 95 4.491 14.613 17.491 1.00 16.45 N +ANISOU 2373 N LEU C 95 2656 2578 1015 -691 -415 383 N +ATOM 2374 CA LEU C 95 4.851 14.694 16.053 1.00 18.00 C +ANISOU 2374 CA LEU C 95 2993 2769 1078 -762 -448 386 C +ATOM 2375 C LEU C 95 5.373 13.365 15.496 1.00 18.91 C +ANISOU 2375 C LEU C 95 3156 2910 1119 -800 -413 313 C +ATOM 2376 O LEU C 95 4.929 12.955 14.401 1.00 19.80 O +ANISOU 2376 O LEU C 95 3360 3013 1147 -848 -498 308 O +ATOM 2377 CB LEU C 95 5.901 15.775 15.819 1.00 18.10 C +ANISOU 2377 CB LEU C 95 3072 2778 1027 -790 -366 393 C +ATOM 2378 CG LEU C 95 5.432 17.213 15.988 1.00 18.57 C +ANISOU 2378 CG LEU C 95 3128 2780 1148 -770 -403 466 C +ATOM 2379 CD1 LEU C 95 6.613 18.152 16.090 1.00 18.61 C +ANISOU 2379 CD1 LEU C 95 3163 2769 1136 -801 -295 450 C +ATOM 2380 CD2 LEU C 95 4.540 17.638 14.824 1.00 19.87 C +ANISOU 2380 CD2 LEU C 95 3379 2907 1261 -789 -531 562 C +ATOM 2381 N ASP C 96 6.305 12.721 16.210 1.00 19.34 N +ANISOU 2381 N ASP C 96 3151 2993 1201 -778 -294 256 N +ATOM 2382 CA ASP C 96 6.924 11.454 15.743 1.00 20.66 C +ANISOU 2382 CA ASP C 96 3356 3167 1325 -800 -231 183 C +ATOM 2383 C ASP C 96 5.887 10.327 15.641 1.00 21.60 C +ANISOU 2383 C ASP C 96 3449 3249 1507 -802 -315 166 C +ATOM 2384 O ASP C 96 5.971 9.507 14.707 1.00 22.54 O +ANISOU 2384 O ASP C 96 3658 3347 1558 -849 -321 100 O +ATOM 2385 CB ASP C 96 8.055 10.997 16.666 1.00 20.51 C +ANISOU 2385 CB ASP C 96 3248 3183 1361 -758 -99 150 C +ATOM 2386 CG ASP C 96 8.925 9.919 16.036 1.00 21.36 C +ANISOU 2386 CG ASP C 96 3403 3283 1429 -776 -3 78 C +ATOM 2387 OD1 ASP C 96 9.605 10.230 15.053 1.00 22.94 O +ANISOU 2387 OD1 ASP C 96 3710 3488 1518 -824 52 50 O +ATOM 2388 OD2 ASP C 96 8.922 8.774 16.501 1.00 21.43 O +ANISOU 2388 OD2 ASP C 96 3346 3274 1521 -740 29 55 O +ATOM 2389 N ASP C 97 4.962 10.278 16.602 1.00 21.58 N +ANISOU 2389 N ASP C 97 3325 3235 1638 -754 -365 217 N +ATOM 2390 CA ASP C 97 3.854 9.307 16.600 1.00 22.82 C +ANISOU 2390 CA ASP C 97 3427 3346 1895 -761 -447 218 C +ATOM 2391 C ASP C 97 3.082 9.404 15.292 1.00 24.24 C +ANISOU 2391 C ASP C 97 3707 3502 2000 -835 -596 208 C +ATOM 2392 O ASP C 97 2.775 8.383 14.691 1.00 25.04 O +ANISOU 2392 O ASP C 97 3842 3566 2104 -884 -645 144 O +ATOM 2393 CB ASP C 97 2.876 9.545 17.754 1.00 22.53 C +ANISOU 2393 CB ASP C 97 3245 3305 2009 -699 -472 298 C +ATOM 2394 CG ASP C 97 3.371 9.020 19.091 1.00 22.23 C +ANISOU 2394 CG ASP C 97 3105 3294 2047 -628 -347 311 C +ATOM 2395 OD1 ASP C 97 2.744 9.363 20.132 1.00 22.73 O +ANISOU 2395 OD1 ASP C 97 3068 3372 2197 -568 -334 374 O +ATOM 2396 OD2 ASP C 97 4.367 8.274 19.117 1.00 22.32 O +ANISOU 2396 OD2 ASP C 97 3136 3314 2029 -626 -258 266 O +ATOM 2397 N PHE C 98 2.769 10.626 14.888 1.00 25.01 N +ANISOU 2397 N PHE C 98 3848 3617 2036 -840 -672 271 N +ATOM 2398 CA PHE C 98 1.937 10.865 13.709 1.00 26.92 C +ANISOU 2398 CA PHE C 98 4174 3851 2201 -899 -843 293 C +ATOM 2399 C PHE C 98 2.710 10.521 12.424 1.00 28.33 C +ANISOU 2399 C PHE C 98 4539 4051 2171 -971 -828 211 C +ATOM 2400 O PHE C 98 2.150 9.903 11.527 1.00 29.36 O +ANISOU 2400 O PHE C 98 4742 4175 2236 -1034 -950 162 O +ATOM 2401 CB PHE C 98 1.422 12.300 13.697 1.00 27.09 C +ANISOU 2401 CB PHE C 98 4183 3875 2232 -868 -916 407 C +ATOM 2402 CG PHE C 98 0.628 12.601 12.467 1.00 28.83 C +ANISOU 2402 CG PHE C 98 4491 4101 2362 -920 -1104 454 C +ATOM 2403 CD1 PHE C 98 -0.600 12.000 12.275 1.00 29.79 C +ANISOU 2403 CD1 PHE C 98 4535 4204 2580 -944 -1270 464 C +ATOM 2404 CD2 PHE C 98 1.139 13.420 11.469 1.00 29.70 C +ANISOU 2404 CD2 PHE C 98 4760 4238 2285 -952 -1120 492 C +ATOM 2405 CE1 PHE C 98 -1.330 12.237 11.123 1.00 31.72 C +ANISOU 2405 CE1 PHE C 98 4854 4467 2729 -996 -1473 507 C +ATOM 2406 CE2 PHE C 98 0.405 13.669 10.318 1.00 31.52 C +ANISOU 2406 CE2 PHE C 98 5081 4489 2405 -996 -1309 550 C +ATOM 2407 CZ PHE C 98 -0.830 13.078 10.148 1.00 32.46 C +ANISOU 2407 CZ PHE C 98 5118 4600 2613 -1018 -1497 554 C +ATOM 2408 N MET C 99 3.984 10.894 12.354 1.00 28.31 N +ANISOU 2408 N MET C 99 4610 4076 2068 -965 -677 190 N +ATOM 2409 CA MET C 99 4.841 10.559 11.203 1.00 29.85 C +ANISOU 2409 CA MET C 99 4979 4293 2066 -1023 -613 111 C +ATOM 2410 C MET C 99 5.041 9.046 11.081 1.00 30.78 C +ANISOU 2410 C MET C 99 5109 4379 2206 -1044 -563 -19 C +ATOM 2411 O MET C 99 5.146 8.535 9.957 1.00 31.85 O +ANISOU 2411 O MET C 99 5397 4517 2185 -1106 -583 -106 O +ATOM 2412 CB MET C 99 6.203 11.244 11.314 1.00 29.27 C +ANISOU 2412 CB MET C 99 4939 4247 1934 -1006 -436 123 C +ATOM 2413 CG MET C 99 6.152 12.766 11.287 1.00 29.36 C +ANISOU 2413 CG MET C 99 4966 4268 1922 -998 -464 242 C +ATOM 2414 SD MET C 99 5.236 13.527 9.918 1.00 31.09 S +ANISOU 2414 SD MET C 99 5339 4500 1972 -1047 -646 335 S +ATOM 2415 CE MET C 99 6.211 12.950 8.526 1.00 32.64 C +ANISOU 2415 CE MET C 99 5754 4742 1905 -1117 -543 246 C +ATOM 2416 N SER C 100 5.091 8.354 12.221 1.00 30.39 N +ANISOU 2416 N SER C 100 4908 4294 2342 -992 -494 -30 N +ATOM 2417 CA SER C 100 5.280 6.893 12.271 1.00 31.28 C +ANISOU 2417 CA SER C 100 5008 4350 2527 -999 -430 -137 C +ATOM 2418 C SER C 100 4.056 6.107 11.795 1.00 32.85 C +ANISOU 2418 C SER C 100 5215 4495 2772 -1059 -594 -187 C +ATOM 2419 O SER C 100 4.226 4.954 11.414 1.00 33.56 O +ANISOU 2419 O SER C 100 5353 4523 2874 -1093 -554 -304 O +ATOM 2420 CB SER C 100 5.693 6.439 13.660 1.00 29.76 C +ANISOU 2420 CB SER C 100 4648 4139 2517 -918 -312 -102 C +ATOM 2421 OG SER C 100 7.018 6.881 13.919 1.00 29.02 O +ANISOU 2421 OG SER C 100 4558 4092 2375 -879 -160 -95 O +ATOM 2422 N CYS C 101 2.864 6.701 11.835 1.00 33.67 N +ANISOU 2422 N CYS C 101 5261 4609 2920 -1073 -769 -103 N +ATOM 2423 CA CYS C 101 1.632 6.075 11.304 1.00 35.91 C +ANISOU 2423 CA CYS C 101 5537 4850 3255 -1145 -959 -142 C +ATOM 2424 C CYS C 101 1.727 5.788 9.797 1.00 37.98 C +ANISOU 2424 C CYS C 101 6009 5130 3290 -1239 -1044 -262 C +ATOM 2425 O CYS C 101 1.100 4.828 9.312 1.00 39.39 O +ANISOU 2425 O CYS C 101 6210 5254 3501 -1313 -1152 -367 O +ATOM 2426 CB CYS C 101 0.414 6.970 11.526 1.00 36.70 C +ANISOU 2426 CB CYS C 101 5531 4974 3437 -1133 -1132 -11 C +ATOM 2427 SG CYS C 101 -0.074 7.167 13.257 1.00 36.29 S +ANISOU 2427 SG CYS C 101 5232 4896 3658 -1032 -1055 110 S +ATOM 2428 N PHE C 102 2.448 6.626 9.059 1.00 38.00 N +ANISOU 2428 N PHE C 102 6167 5206 3064 -1242 -1002 -246 N +ATOM 2429 CA PHE C 102 2.528 6.487 7.606 1.00 40.43 C +ANISOU 2429 CA PHE C 102 6698 5552 3112 -1326 -1079 -343 C +ATOM 2430 C PHE C 102 3.302 5.206 7.304 1.00 41.46 C +ANISOU 2430 C PHE C 102 6917 5622 3213 -1353 -928 -529 C +ATOM 2431 O PHE C 102 4.288 4.921 7.980 1.00 39.87 O +ANISOU 2431 O PHE C 102 6658 5388 3103 -1289 -712 -541 O +ATOM 2432 CB PHE C 102 3.167 7.723 6.965 1.00 40.50 C +ANISOU 2432 CB PHE C 102 6844 5649 2892 -1314 -1035 -255 C +ATOM 2433 CG PHE C 102 2.287 8.948 7.002 1.00 40.49 C +ANISOU 2433 CG PHE C 102 6788 5691 2905 -1297 -1211 -80 C +ATOM 2434 CD1 PHE C 102 2.210 9.741 8.148 1.00 38.41 C +ANISOU 2434 CD1 PHE C 102 6349 5408 2835 -1216 -1161 48 C +ATOM 2435 CD2 PHE C 102 1.528 9.306 5.896 1.00 42.40 C +ANISOU 2435 CD2 PHE C 102 7153 5989 2966 -1357 -1428 -46 C +ATOM 2436 CE1 PHE C 102 1.396 10.865 8.184 1.00 38.45 C +ANISOU 2436 CE1 PHE C 102 6300 5431 2876 -1190 -1306 203 C +ATOM 2437 CE2 PHE C 102 0.715 10.430 5.931 1.00 42.78 C +ANISOU 2437 CE2 PHE C 102 7136 6065 3052 -1328 -1588 129 C +ATOM 2438 CZ PHE C 102 0.651 11.212 7.075 1.00 40.62 C +ANISOU 2438 CZ PHE C 102 6683 5752 2995 -1241 -1517 253 C +ATOM 2439 N PRO C 103 2.822 4.387 6.338 1.00 44.19 N +ANISOU 2439 N PRO C 103 7392 5944 3453 -1446 -1047 -678 N +ATOM 2440 CA PRO C 103 3.527 3.171 5.935 1.00 45.47 C +ANISOU 2440 CA PRO C 103 7662 6029 3582 -1474 -898 -877 C +ATOM 2441 C PRO C 103 4.607 3.472 4.894 1.00 46.98 C +ANISOU 2441 C PRO C 103 8088 6290 3469 -1483 -752 -948 C +ATOM 2442 O PRO C 103 4.395 3.281 3.695 1.00 49.36 O +ANISOU 2442 O PRO C 103 8599 6631 3525 -1566 -845 -1065 O +ATOM 2443 CB PRO C 103 2.403 2.307 5.366 1.00 47.60 C +ANISOU 2443 CB PRO C 103 7966 6244 3874 -1582 -1118 -1007 C +ATOM 2444 CG PRO C 103 1.460 3.301 4.754 1.00 48.46 C +ANISOU 2444 CG PRO C 103 8116 6464 3831 -1629 -1382 -901 C +ATOM 2445 CD PRO C 103 1.521 4.514 5.651 1.00 46.05 C +ANISOU 2445 CD PRO C 103 7658 6211 3626 -1531 -1342 -673 C +ATOM 2446 N TRP C 104 5.753 3.940 5.382 1.00 45.85 N +ANISOU 2446 N TRP C 104 7905 6168 3348 -1400 -523 -874 N +ATOM 2447 CA TRP C 104 6.879 4.369 4.530 1.00 46.93 C +ANISOU 2447 CA TRP C 104 8226 6370 3232 -1396 -343 -903 C +ATOM 2448 C TRP C 104 7.457 3.206 3.721 1.00 48.74 C +ANISOU 2448 C TRP C 104 8625 6542 3352 -1430 -200 -1129 C +ATOM 2449 O TRP C 104 7.845 3.411 2.573 1.00 50.48 O +ANISOU 2449 O TRP C 104 9072 6829 3278 -1472 -149 -1198 O +ATOM 2450 CB TRP C 104 7.969 5.026 5.381 1.00 45.07 C +ANISOU 2450 CB TRP C 104 7861 6151 3112 -1305 -133 -780 C +ATOM 2451 CG TRP C 104 7.482 6.252 6.074 1.00 43.57 C +ANISOU 2451 CG TRP C 104 7541 6014 3000 -1276 -252 -583 C +ATOM 2452 CD1 TRP C 104 7.077 6.352 7.372 1.00 41.45 C +ANISOU 2452 CD1 TRP C 104 7049 5710 2988 -1220 -298 -490 C +ATOM 2453 CD2 TRP C 104 7.288 7.546 5.486 1.00 44.04 C +ANISOU 2453 CD2 TRP C 104 7694 6160 2879 -1298 -339 -454 C +ATOM 2454 NE1 TRP C 104 6.664 7.627 7.640 1.00 40.79 N +ANISOU 2454 NE1 TRP C 104 6915 5680 2901 -1205 -398 -332 N +ATOM 2455 CE2 TRP C 104 6.777 8.383 6.502 1.00 42.26 C +ANISOU 2455 CE2 TRP C 104 7286 5933 2835 -1251 -429 -300 C +ATOM 2456 CE3 TRP C 104 7.498 8.077 4.207 1.00 45.92 C +ANISOU 2456 CE3 TRP C 104 8157 6473 2815 -1349 -339 -447 C +ATOM 2457 CZ2 TRP C 104 6.479 9.729 6.280 1.00 42.22 C +ANISOU 2457 CZ2 TRP C 104 7310 5981 2750 -1252 -518 -144 C +ATOM 2458 CZ3 TRP C 104 7.196 9.409 3.983 1.00 46.12 C +ANISOU 2458 CZ3 TRP C 104 8211 6560 2751 -1350 -436 -271 C +ATOM 2459 CH2 TRP C 104 6.696 10.223 5.016 1.00 44.37 C +ANISOU 2459 CH2 TRP C 104 7796 6317 2745 -1300 -523 -123 C +ATOM 2460 N ALA C 105 7.508 2.017 4.322 1.00 48.51 N +ANISOU 2460 N ALA C 105 8489 6383 3557 -1408 -128 -1237 N +ATOM 2461 CA ALA C 105 8.157 0.832 3.742 1.00 50.31 C +ANISOU 2461 CA ALA C 105 8845 6518 3751 -1420 49 -1457 C +ATOM 2462 C ALA C 105 7.162 -0.107 3.041 1.00 52.75 C +ANISOU 2462 C ALA C 105 9275 6757 4009 -1527 -133 -1650 C +ATOM 2463 O ALA C 105 7.580 -1.188 2.592 1.00 54.08 O +ANISOU 2463 O ALA C 105 9551 6819 4177 -1543 2 -1859 O +ATOM 2464 CB ALA C 105 8.916 0.089 4.827 1.00 48.90 C +ANISOU 2464 CB ALA C 105 8474 6223 3882 -1321 258 -1448 C +ATOM 2465 N GLU C 106 5.892 0.285 2.933 1.00 53.14 N +ANISOU 2465 N GLU C 106 9303 6857 4030 -1601 -433 -1590 N +ATOM 2466 CA GLU C 106 4.849 -0.581 2.348 1.00 56.07 C +ANISOU 2466 CA GLU C 106 9752 7161 4388 -1717 -649 -1766 C +ATOM 2467 C GLU C 106 5.192 -0.923 0.895 1.00 59.36 C +ANISOU 2467 C GLU C 106 10486 7616 4452 -1795 -616 -1989 C +ATOM 2468 O GLU C 106 5.413 -0.010 0.089 1.00 60.42 O +ANISOU 2468 O GLU C 106 10791 7902 4263 -1806 -639 -1931 O +ATOM 2469 CB GLU C 106 3.473 0.083 2.444 1.00 56.09 C +ANISOU 2469 CB GLU C 106 9660 7239 4413 -1776 -983 -1631 C +ATOM 2470 CG GLU C 106 2.353 -0.650 1.722 1.00 58.84 C +ANISOU 2470 CG GLU C 106 10086 7547 4721 -1914 -1250 -1803 C +ATOM 2471 CD GLU C 106 2.186 -2.088 2.169 1.00 59.58 C +ANISOU 2471 CD GLU C 106 10091 7440 5107 -1947 -1191 -1973 C +ATOM 2472 OE1 GLU C 106 1.821 -2.301 3.340 1.00 57.69 O +ANISOU 2472 OE1 GLU C 106 9595 7110 5212 -1899 -1181 -1852 O +ATOM 2473 OE2 GLU C 106 2.436 -3.002 1.344 1.00 62.34 O +ANISOU 2473 OE2 GLU C 106 10633 7715 5338 -2018 -1143 -2229 O +ATOM 2474 N LYS C 107 5.237 -2.220 0.597 1.00 61.30 N +ANISOU 2474 N LYS C 107 10809 7716 4764 -1843 -552 -2237 N +ATOM 2475 CA LYS C 107 5.583 -2.746 -0.733 1.00 64.88 C +ANISOU 2475 CA LYS C 107 11574 8177 4898 -1917 -492 -2499 C +ATOM 2476 C LYS C 107 4.410 -2.617 -1.724 1.00 67.54 C +ANISOU 2476 C LYS C 107 12075 8609 4976 -2063 -846 -2591 C +ATOM 2477 O LYS C 107 4.657 -2.471 -2.931 1.00 70.27 O +ANISOU 2477 O LYS C 107 12711 9060 4926 -2117 -845 -2720 O +ATOM 2478 CB LYS C 107 6.023 -4.206 -0.596 1.00 66.05 C +ANISOU 2478 CB LYS C 107 11729 8108 5260 -1911 -293 -2738 C +ATOM 2479 N LYS C 108 3.173 -2.689 -1.225 1.00 66.94 N +ANISOU 2479 N LYS C 108 11814 8500 5117 -2125 -1138 -2522 N +ATOM 2480 CA LYS C 108 1.944 -2.591 -2.046 1.00 69.48 C +ANISOU 2480 CA LYS C 108 12234 8909 5257 -2268 -1518 -2590 C +ATOM 2481 C LYS C 108 1.539 -1.134 -2.251 1.00 68.47 C +ANISOU 2481 C LYS C 108 12100 8990 4924 -2247 -1708 -2328 C +ATOM 2482 O LYS C 108 1.117 -0.487 -1.283 1.00 66.08 O +ANISOU 2482 O LYS C 108 11540 8694 4872 -2183 -1773 -2085 O +ATOM 2483 CB LYS C 108 0.790 -3.336 -1.369 1.00 69.66 C +ANISOU 2483 CB LYS C 108 12022 8787 5656 -2343 -1734 -2619 C +ATOM 2484 CG LYS C 108 1.047 -4.819 -1.167 1.00 71.04 C +ANISOU 2484 CG LYS C 108 12192 8726 6071 -2376 -1573 -2871 C +ATOM 2485 CD LYS C 108 0.135 -5.434 -0.136 1.00 70.09 C +ANISOU 2485 CD LYS C 108 11773 8444 6412 -2406 -1689 -2812 C +ATOM 2486 CE LYS C 108 0.468 -6.898 0.071 1.00 71.46 C +ANISOU 2486 CE LYS C 108 11947 8364 6840 -2430 -1502 -3044 C +ATOM 2487 NZ LYS C 108 -0.301 -7.488 1.194 1.00 70.55 N +ANISOU 2487 NZ LYS C 108 11526 8078 7198 -2441 -1559 -2946 N +ATOM 2488 N GLN C 109 1.639 -0.644 -3.488 1.00 70.59 N +ANISOU 2488 N GLN C 109 12653 9421 4747 -2298 -1793 -2375 N +ATOM 2489 CA GLN C 109 1.391 0.778 -3.820 1.00 70.18 C +ANISOU 2489 CA GLN C 109 12634 9566 4465 -2268 -1943 -2115 C +ATOM 2490 C GLN C 109 -0.012 1.212 -3.383 1.00 69.56 C +ANISOU 2490 C GLN C 109 12326 9514 4589 -2306 -2309 -1945 C +ATOM 2491 O GLN C 109 -0.155 2.271 -2.743 1.00 67.27 O +ANISOU 2491 O GLN C 109 11862 9275 4419 -2218 -2328 -1667 O +ATOM 2492 CB GLN C 109 1.596 1.034 -5.316 1.00 73.48 C +ANISOU 2492 CB GLN C 109 13418 10148 4353 -2335 -2005 -2216 C +ATOM 2493 N ASP C 110 -1.009 0.388 -3.696 1.00 71.64 N +ANISOU 2493 N ASP C 110 12577 9729 4913 -2434 -2581 -2118 N +ATOM 2494 CA ASP C 110 -2.433 0.704 -3.454 1.00 72.12 C +ANISOU 2494 CA ASP C 110 12425 9821 5156 -2490 -2959 -1983 C +ATOM 2495 C ASP C 110 -2.757 0.835 -1.963 1.00 68.40 C +ANISOU 2495 C ASP C 110 11584 9230 5172 -2401 -2888 -1793 C +ATOM 2496 O ASP C 110 -3.574 1.690 -1.609 1.00 67.23 O +ANISOU 2496 O ASP C 110 11253 9148 5141 -2371 -3087 -1561 O +ATOM 2497 CB ASP C 110 -3.357 -0.324 -4.129 1.00 75.81 C +ANISOU 2497 CB ASP C 110 12953 10248 5602 -2664 -3255 -2242 C +ATOM 2498 CG ASP C 110 -3.201 -1.739 -3.589 1.00 75.79 C +ANISOU 2498 CG ASP C 110 12868 10013 5913 -2710 -3096 -2485 C +ATOM 2499 OD1 ASP C 110 -4.222 -2.433 -3.460 1.00 77.32 O +ANISOU 2499 OD1 ASP C 110 12916 10115 6346 -2824 -3336 -2582 O +ATOM 2500 OD2 ASP C 110 -2.060 -2.146 -3.298 1.00 74.66 O +ANISOU 2500 OD2 ASP C 110 12796 9775 5794 -2631 -2731 -2568 O +ATOM 2501 N VAL C 111 -2.135 0.004 -1.124 1.00 66.67 N +ANISOU 2501 N VAL C 111 11264 8841 5223 -2355 -2609 -1886 N +ATOM 2502 CA VAL C 111 -2.334 0.042 0.344 1.00 63.70 C +ANISOU 2502 CA VAL C 111 10560 8355 5286 -2265 -2505 -1713 C +ATOM 2503 C VAL C 111 -1.636 1.286 0.915 1.00 60.91 C +ANISOU 2503 C VAL C 111 10155 8091 4898 -2116 -2323 -1460 C +ATOM 2504 O VAL C 111 -2.222 2.000 1.731 1.00 58.12 O +ANISOU 2504 O VAL C 111 9574 7752 4756 -2055 -2398 -1242 O +ATOM 2505 CB VAL C 111 -1.814 -1.239 1.035 1.00 63.07 C +ANISOU 2505 CB VAL C 111 10407 8072 5483 -2254 -2259 -1875 C +ATOM 2506 CG1 VAL C 111 -2.026 -1.170 2.544 1.00 59.87 C +ANISOU 2506 CG1 VAL C 111 9681 7576 5491 -2157 -2155 -1679 C +ATOM 2507 CG2 VAL C 111 -2.475 -2.488 0.461 1.00 66.04 C +ANISOU 2507 CG2 VAL C 111 10841 8332 5917 -2411 -2425 -2143 C +ATOM 2508 N LYS C 112 -0.400 1.520 0.483 1.00 61.28 N +ANISOU 2508 N LYS C 112 10407 8186 4691 -2064 -2079 -1500 N +ATOM 2509 CA LYS C 112 0.375 2.725 0.829 1.00 59.43 C +ANISOU 2509 CA LYS C 112 10160 8038 4381 -1945 -1906 -1285 C +ATOM 2510 C LYS C 112 -0.388 4.003 0.454 1.00 59.86 C +ANISOU 2510 C LYS C 112 10210 8233 4299 -1944 -2155 -1072 C +ATOM 2511 O LYS C 112 -0.414 4.943 1.252 1.00 57.69 O +ANISOU 2511 O LYS C 112 9768 7972 4177 -1851 -2115 -853 O +ATOM 2512 CB LYS C 112 1.731 2.683 0.117 1.00 60.69 C +ANISOU 2512 CB LYS C 112 10573 8236 4250 -1922 -1637 -1393 C +ATOM 2513 CG LYS C 112 2.681 3.810 0.472 1.00 59.24 C +ANISOU 2513 CG LYS C 112 10372 8118 4016 -1812 -1423 -1196 C +ATOM 2514 CD LYS C 112 4.020 3.673 -0.210 1.00 60.55 C +ANISOU 2514 CD LYS C 112 10761 8310 3934 -1794 -1137 -1305 C +ATOM 2515 CE LYS C 112 4.784 4.980 -0.130 1.00 60.06 C +ANISOU 2515 CE LYS C 112 10708 8338 3773 -1716 -991 -1092 C +ATOM 2516 NZ LYS C 112 6.142 4.892 -0.722 1.00 61.46 N +ANISOU 2516 NZ LYS C 112 11069 8537 3746 -1692 -682 -1176 N +ATOM 2517 N GLU C 113 -0.998 4.033 -0.733 1.00 63.02 N +ANISOU 2517 N GLU C 113 10792 8732 4418 -2043 -2412 -1136 N +ATOM 2518 CA GLU C 113 -1.683 5.238 -1.254 1.00 63.60 C +ANISOU 2518 CA GLU C 113 10890 8948 4326 -2039 -2662 -922 C +ATOM 2519 C GLU C 113 -2.938 5.559 -0.434 1.00 62.10 C +ANISOU 2519 C GLU C 113 10393 8720 4481 -2021 -2890 -758 C +ATOM 2520 O GLU C 113 -3.120 6.718 -0.037 1.00 59.84 O +ANISOU 2520 O GLU C 113 9996 8476 4263 -1933 -2910 -515 O +ATOM 2521 CB GLU C 113 -2.028 5.064 -2.736 1.00 67.45 C +ANISOU 2521 CB GLU C 113 11656 9561 4412 -2153 -2897 -1042 C +ATOM 2522 N GLN C 114 -3.775 4.549 -0.188 1.00 62.75 N +ANISOU 2522 N GLN C 114 10338 8714 4790 -2103 -3044 -892 N +ATOM 2523 CA GLN C 114 -5.014 4.697 0.605 1.00 62.28 C +ANISOU 2523 CA GLN C 114 9965 8605 5090 -2095 -3243 -754 C +ATOM 2524 C GLN C 114 -4.709 5.208 2.019 1.00 59.02 C +ANISOU 2524 C GLN C 114 9322 8117 4985 -1956 -3004 -582 C +ATOM 2525 O GLN C 114 -5.434 6.080 2.512 1.00 58.26 O +ANISOU 2525 O GLN C 114 9037 8042 5054 -1893 -3114 -371 O +ATOM 2526 CB GLN C 114 -5.768 3.369 0.691 1.00 63.47 C +ANISOU 2526 CB GLN C 114 10009 8645 5459 -2214 -3381 -951 C +ATOM 2527 N MET C 115 -3.651 4.682 2.642 1.00 56.93 N +ANISOU 2527 N MET C 115 9076 7767 4786 -1907 -2686 -672 N +ATOM 2528 CA MET C 115 -3.288 5.004 4.036 1.00 53.75 C +ANISOU 2528 CA MET C 115 8467 7295 4660 -1785 -2456 -541 C +ATOM 2529 C MET C 115 -2.750 6.434 4.132 1.00 52.08 C +ANISOU 2529 C MET C 115 8293 7169 4322 -1683 -2364 -346 C +ATOM 2530 O MET C 115 -3.195 7.192 5.001 1.00 50.17 O +ANISOU 2530 O MET C 115 7857 6916 4289 -1602 -2368 -169 O +ATOM 2531 CB MET C 115 -2.253 4.012 4.580 1.00 52.56 C +ANISOU 2531 CB MET C 115 8336 7040 4591 -1763 -2163 -689 C +ATOM 2532 N PHE C 116 -1.827 6.791 3.242 1.00 52.57 N +ANISOU 2532 N PHE C 116 8606 7310 4058 -1690 -2274 -380 N +ATOM 2533 CA PHE C 116 -1.289 8.168 3.146 1.00 51.95 C +ANISOU 2533 CA PHE C 116 8592 7307 3840 -1613 -2193 -196 C +ATOM 2534 C PHE C 116 -2.415 9.178 2.981 1.00 52.37 C +ANISOU 2534 C PHE C 116 8555 7413 3929 -1596 -2457 3 C +ATOM 2535 O PHE C 116 -2.331 10.292 3.488 1.00 50.70 O +ANISOU 2535 O PHE C 116 8261 7203 3799 -1507 -2396 186 O +ATOM 2536 CB PHE C 116 -0.328 8.320 1.964 1.00 53.30 C +ANISOU 2536 CB PHE C 116 9062 7562 3625 -1648 -2099 -262 C +ATOM 2537 CG PHE C 116 1.116 8.148 2.333 1.00 51.86 C +ANISOU 2537 CG PHE C 116 8933 7342 3426 -1599 -1754 -329 C +ATOM 2538 CD1 PHE C 116 1.607 6.909 2.706 1.00 51.71 C +ANISOU 2538 CD1 PHE C 116 8891 7237 3519 -1613 -1597 -521 C +ATOM 2539 CD2 PHE C 116 1.982 9.227 2.328 1.00 51.31 C +ANISOU 2539 CD2 PHE C 116 8923 7315 3257 -1537 -1586 -193 C +ATOM 2540 CE1 PHE C 116 2.936 6.744 3.058 1.00 50.47 C +ANISOU 2540 CE1 PHE C 116 8759 7047 3369 -1559 -1288 -570 C +ATOM 2541 CE2 PHE C 116 3.310 9.067 2.683 1.00 50.06 C +ANISOU 2541 CE2 PHE C 116 8785 7124 3110 -1496 -1279 -251 C +ATOM 2542 CZ PHE C 116 3.789 7.823 3.040 1.00 49.64 C +ANISOU 2542 CZ PHE C 116 8700 6997 3162 -1503 -1134 -437 C +ATOM 2543 N ASN C 117 -3.451 8.778 2.264 1.00 54.52 N +ANISOU 2543 N ASN C 117 8840 7723 4150 -1682 -2751 -37 N +ATOM 2544 CA ASN C 117 -4.583 9.661 1.993 1.00 56.04 C +ANISOU 2544 CA ASN C 117 8939 7973 4379 -1668 -3035 156 C +ATOM 2545 C ASN C 117 -5.474 9.828 3.229 1.00 54.39 C +ANISOU 2545 C ASN C 117 8403 7675 4588 -1601 -3066 269 C +ATOM 2546 O ASN C 117 -5.830 10.963 3.552 1.00 53.55 O +ANISOU 2546 O ASN C 117 8191 7575 4580 -1512 -3098 476 O +ATOM 2547 CB ASN C 117 -5.365 9.159 0.785 1.00 59.34 C +ANISOU 2547 CB ASN C 117 9477 8475 4592 -1790 -3359 71 C +ATOM 2548 CG ASN C 117 -6.590 9.998 0.533 1.00 60.92 C +ANISOU 2548 CG ASN C 117 9547 8733 4864 -1771 -3676 282 C +ATOM 2549 OD1 ASN C 117 -6.492 11.101 0.006 1.00 61.73 O +ANISOU 2549 OD1 ASN C 117 9752 8915 4785 -1718 -3728 466 O +ATOM 2550 ND2 ASN C 117 -7.746 9.497 0.942 1.00 61.61 N +ANISOU 2550 ND2 ASN C 117 9393 8772 5243 -1809 -3878 271 N +ATOM 2551 N GLU C 118 -5.829 8.724 3.887 1.00 54.20 N +ANISOU 2551 N GLU C 118 8225 7563 4805 -1641 -3043 138 N +ATOM 2552 CA GLU C 118 -6.704 8.739 5.082 1.00 53.56 C +ANISOU 2552 CA GLU C 118 7831 7398 5122 -1583 -3049 235 C +ATOM 2553 C GLU C 118 -6.095 9.609 6.184 1.00 50.69 C +ANISOU 2553 C GLU C 118 7382 6997 4881 -1447 -2787 362 C +ATOM 2554 O GLU C 118 -6.784 10.485 6.727 1.00 50.11 O +ANISOU 2554 O GLU C 118 7136 6910 4993 -1365 -2837 536 O +ATOM 2555 CB GLU C 118 -6.918 7.327 5.627 1.00 53.85 C +ANISOU 2555 CB GLU C 118 7752 7334 5373 -1649 -2999 68 C +ATOM 2556 CG GLU C 118 -7.844 6.464 4.790 1.00 57.34 C +ANISOU 2556 CG GLU C 118 8191 7780 5813 -1792 -3292 -50 C +ATOM 2557 CD GLU C 118 -7.844 4.997 5.196 1.00 58.02 C +ANISOU 2557 CD GLU C 118 8213 7745 6084 -1871 -3209 -242 C +ATOM 2558 OE1 GLU C 118 -7.328 4.671 6.299 1.00 55.70 O +ANISOU 2558 OE1 GLU C 118 7821 7363 5978 -1798 -2939 -238 O +ATOM 2559 OE2 GLU C 118 -8.363 4.170 4.407 1.00 60.83 O +ANISOU 2559 OE2 GLU C 118 8622 8093 6398 -2007 -3420 -395 O +ATOM 2560 N LEU C 119 -4.825 9.357 6.497 1.00 48.86 N +ANISOU 2560 N LEU C 119 7266 6747 4552 -1423 -2517 269 N +ATOM 2561 CA LEU C 119 -4.076 10.124 7.513 1.00 46.66 C +ANISOU 2561 CA LEU C 119 6929 6441 4358 -1309 -2268 358 C +ATOM 2562 C LEU C 119 -4.059 11.613 7.179 1.00 46.61 C +ANISOU 2562 C LEU C 119 6977 6481 4250 -1248 -2311 534 C +ATOM 2563 O LEU C 119 -4.397 12.424 8.045 1.00 45.56 O +ANISOU 2563 O LEU C 119 6687 6308 4313 -1157 -2262 662 O +ATOM 2564 CB LEU C 119 -2.644 9.594 7.636 1.00 45.38 C +ANISOU 2564 CB LEU C 119 6905 6269 4067 -1311 -2008 225 C +ATOM 2565 CG LEU C 119 -2.506 8.229 8.303 1.00 44.78 C +ANISOU 2565 CG LEU C 119 6742 6116 4153 -1334 -1898 84 C +ATOM 2566 CD1 LEU C 119 -1.114 7.669 8.077 1.00 44.36 C +ANISOU 2566 CD1 LEU C 119 6854 6062 3938 -1345 -1683 -51 C +ATOM 2567 CD2 LEU C 119 -2.812 8.318 9.792 1.00 43.16 C +ANISOU 2567 CD2 LEU C 119 6300 5853 4242 -1245 -1787 170 C +ATOM 2568 N LEU C 120 -3.699 11.958 5.942 1.00 48.01 N +ANISOU 2568 N LEU C 120 7377 6735 4127 -1297 -2394 542 N +ATOM 2569 CA LEU C 120 -3.608 13.373 5.527 1.00 48.26 C +ANISOU 2569 CA LEU C 120 7482 6802 4051 -1242 -2423 727 C +ATOM 2570 C LEU C 120 -4.969 14.062 5.528 1.00 49.53 C +ANISOU 2570 C LEU C 120 7482 6956 4380 -1200 -2667 902 C +ATOM 2571 O LEU C 120 -5.014 15.277 5.761 1.00 49.23 O +ANISOU 2571 O LEU C 120 7404 6891 4408 -1115 -2635 1071 O +ATOM 2572 CB LEU C 120 -2.957 13.505 4.151 1.00 49.84 C +ANISOU 2572 CB LEU C 120 7967 7093 3874 -1306 -2456 709 C +ATOM 2573 CG LEU C 120 -1.470 13.168 4.094 1.00 48.73 C +ANISOU 2573 CG LEU C 120 7989 6957 3567 -1323 -2174 581 C +ATOM 2574 CD1 LEU C 120 -0.998 13.145 2.648 1.00 51.07 C +ANISOU 2574 CD1 LEU C 120 8571 7352 3480 -1394 -2216 551 C +ATOM 2575 CD2 LEU C 120 -0.637 14.142 4.913 1.00 46.64 C +ANISOU 2575 CD2 LEU C 120 7671 6641 3408 -1237 -1938 677 C +ATOM 2576 N THR C 121 -6.044 13.311 5.279 1.00 50.89 N +ANISOU 2576 N THR C 121 7552 7143 4641 -1260 -2900 861 N +ATOM 2577 CA THR C 121 -7.389 13.888 5.082 1.00 52.79 C +ANISOU 2577 CA THR C 121 7634 7392 5032 -1232 -3171 1031 C +ATOM 2578 C THR C 121 -8.096 14.114 6.420 1.00 51.51 C +ANISOU 2578 C THR C 121 7175 7132 5265 -1138 -3095 1106 C +ATOM 2579 O THR C 121 -8.686 15.184 6.609 1.00 51.56 O +ANISOU 2579 O THR C 121 7067 7110 5411 -1045 -3153 1292 O +ATOM 2580 CB THR C 121 -8.255 13.010 4.152 1.00 55.43 C +ANISOU 2580 CB THR C 121 7979 7792 5287 -1351 -3484 954 C +ATOM 2581 OG1 THR C 121 -7.558 12.818 2.916 1.00 56.51 O +ANISOU 2581 OG1 THR C 121 8419 8028 5023 -1434 -3534 871 O +ATOM 2582 CG2 THR C 121 -9.615 13.642 3.871 1.00 57.56 C +ANISOU 2582 CG2 THR C 121 8075 8084 5710 -1320 -3787 1146 C +ATOM 2583 N TYR C 122 -8.061 13.123 7.310 1.00 50.69 N +ANISOU 2583 N TYR C 122 6951 6972 5336 -1156 -2961 971 N +ATOM 2584 CA TYR C 122 -8.800 13.182 8.588 1.00 50.49 C +ANISOU 2584 CA TYR C 122 6646 6863 5674 -1074 -2880 1033 C +ATOM 2585 C TYR C 122 -7.890 13.511 9.770 1.00 47.59 C +ANISOU 2585 C TYR C 122 6271 6443 5367 -984 -2556 1012 C +ATOM 2586 O TYR C 122 -8.204 14.447 10.522 1.00 47.62 O +ANISOU 2586 O TYR C 122 6149 6400 5545 -876 -2477 1131 O +ATOM 2587 CB TYR C 122 -9.583 11.886 8.818 1.00 51.98 C +ANISOU 2587 CB TYR C 122 6674 7022 6052 -1155 -2973 933 C +ATOM 2588 CG TYR C 122 -10.745 11.755 7.866 1.00 55.56 C +ANISOU 2588 CG TYR C 122 7057 7518 6533 -1230 -3322 984 C +ATOM 2589 CD1 TYR C 122 -11.926 12.456 8.085 1.00 56.94 C +ANISOU 2589 CD1 TYR C 122 6999 7674 6961 -1161 -3468 1164 C +ATOM 2590 CD2 TYR C 122 -10.645 10.977 6.711 1.00 57.91 C +ANISOU 2590 CD2 TYR C 122 7526 7880 6595 -1367 -3513 851 C +ATOM 2591 CE1 TYR C 122 -12.990 12.368 7.197 1.00 60.44 C +ANISOU 2591 CE1 TYR C 122 7360 8167 7437 -1228 -3814 1224 C +ATOM 2592 CE2 TYR C 122 -11.702 10.877 5.816 1.00 60.97 C +ANISOU 2592 CE2 TYR C 122 7854 8323 6988 -1445 -3863 892 C +ATOM 2593 CZ TYR C 122 -12.876 11.579 6.059 1.00 62.33 C +ANISOU 2593 CZ TYR C 122 7774 8482 7425 -1376 -4024 1086 C +ATOM 2594 OH TYR C 122 -13.937 11.496 5.191 1.00 65.60 O +ANISOU 2594 OH TYR C 122 8105 8957 7863 -1450 -4392 1140 O +ATOM 2595 N ASN C 123 -6.785 12.781 9.920 1.00 45.49 N +ANISOU 2595 N ASN C 123 6136 6184 4962 -1026 -2379 861 N +ATOM 2596 CA ASN C 123 -5.924 12.884 11.121 1.00 42.28 C +ANISOU 2596 CA ASN C 123 5702 5740 4622 -953 -2092 824 C +ATOM 2597 C ASN C 123 -5.123 14.182 11.129 1.00 40.87 C +ANISOU 2597 C ASN C 123 5633 5566 4327 -887 -1977 899 C +ATOM 2598 O ASN C 123 -5.189 14.923 12.110 1.00 39.92 O +ANISOU 2598 O ASN C 123 5405 5399 4360 -794 -1855 962 O +ATOM 2599 CB ASN C 123 -4.964 11.703 11.234 1.00 41.03 C +ANISOU 2599 CB ASN C 123 5637 5584 4365 -1012 -1949 656 C +ATOM 2600 CG ASN C 123 -5.683 10.372 11.255 1.00 42.18 C +ANISOU 2600 CG ASN C 123 5681 5698 4647 -1084 -2040 572 C +ATOM 2601 OD1 ASN C 123 -6.419 10.050 10.329 1.00 43.99 O +ANISOU 2601 OD1 ASN C 123 5924 5944 4844 -1165 -2269 558 O +ATOM 2602 ND2 ASN C 123 -5.459 9.586 12.296 1.00 41.01 N +ANISOU 2602 ND2 ASN C 123 5432 5502 4648 -1060 -1868 519 N +ATOM 2603 N ALA C 124 -4.385 14.440 10.051 1.00 40.83 N +ANISOU 2603 N ALA C 124 5844 5612 4056 -940 -2009 886 N +ATOM 2604 CA ALA C 124 -3.470 15.590 9.951 1.00 39.84 C +ANISOU 2604 CA ALA C 124 5842 5484 3811 -899 -1882 950 C +ATOM 2605 C ALA C 124 -4.107 16.921 10.394 1.00 40.08 C +ANISOU 2605 C ALA C 124 5761 5453 4014 -801 -1905 1113 C +ATOM 2606 O ALA C 124 -3.515 17.615 11.215 1.00 37.76 O +ANISOU 2606 O ALA C 124 5445 5110 3789 -740 -1721 1117 O +ATOM 2607 CB ALA C 124 -2.876 15.684 8.557 1.00 41.12 C +ANISOU 2607 CB ALA C 124 6241 5713 3669 -973 -1949 949 C +ATOM 2608 N PRO C 125 -5.298 17.313 9.867 1.00 41.94 N +ANISOU 2608 N PRO C 125 5920 5685 4330 -782 -2128 1246 N +ATOM 2609 CA PRO C 125 -5.936 18.562 10.306 1.00 42.56 C +ANISOU 2609 CA PRO C 125 5879 5685 4606 -675 -2135 1404 C +ATOM 2610 C PRO C 125 -6.285 18.624 11.798 1.00 41.37 C +ANISOU 2610 C PRO C 125 5525 5460 4730 -587 -1976 1374 C +ATOM 2611 O PRO C 125 -6.245 19.706 12.364 1.00 40.88 O +ANISOU 2611 O PRO C 125 5426 5322 4784 -499 -1870 1442 O +ATOM 2612 CB PRO C 125 -7.228 18.631 9.470 1.00 44.75 C +ANISOU 2612 CB PRO C 125 6078 5985 4937 -679 -2429 1537 C +ATOM 2613 CG PRO C 125 -6.934 17.811 8.265 1.00 45.84 C +ANISOU 2613 CG PRO C 125 6396 6228 4792 -800 -2576 1466 C +ATOM 2614 CD PRO C 125 -6.041 16.700 8.751 1.00 44.13 C +ANISOU 2614 CD PRO C 125 6233 6029 4505 -861 -2393 1259 C +ATOM 2615 N HIS C 126 -6.651 17.497 12.406 1.00 41.32 N +ANISOU 2615 N HIS C 126 5398 5472 4828 -610 -1957 1278 N +ATOM 2616 CA HIS C 126 -6.828 17.436 13.875 1.00 41.14 C +ANISOU 2616 CA HIS C 126 5211 5398 5019 -530 -1771 1239 C +ATOM 2617 C HIS C 126 -5.529 17.837 14.582 1.00 38.21 C +ANISOU 2617 C HIS C 126 4947 5019 4549 -508 -1535 1154 C +ATOM 2618 O HIS C 126 -5.590 18.570 15.574 1.00 36.84 O +ANISOU 2618 O HIS C 126 4696 4788 4510 -419 -1398 1167 O +ATOM 2619 CB HIS C 126 -7.290 16.051 14.365 1.00 42.37 C +ANISOU 2619 CB HIS C 126 5242 5576 5279 -570 -1770 1157 C +ATOM 2620 CG HIS C 126 -8.768 15.837 14.281 1.00 45.93 C +ANISOU 2620 CG HIS C 126 5488 6004 5960 -557 -1938 1250 C +ATOM 2621 ND1 HIS C 126 -9.661 16.467 15.130 1.00 47.27 N +ANISOU 2621 ND1 HIS C 126 5460 6110 6390 -447 -1879 1345 N +ATOM 2622 CD2 HIS C 126 -9.510 15.060 13.459 1.00 48.49 C +ANISOU 2622 CD2 HIS C 126 5763 6356 6304 -643 -2163 1255 C +ATOM 2623 CE1 HIS C 126 -10.891 16.094 14.827 1.00 49.94 C +ANISOU 2623 CE1 HIS C 126 5620 6439 6914 -463 -2057 1420 C +ATOM 2624 NE2 HIS C 126 -10.828 15.230 13.812 1.00 50.90 N +ANISOU 2624 NE2 HIS C 126 5826 6617 6894 -588 -2245 1365 N +ATOM 2625 N LEU C 127 -4.394 17.359 14.069 1.00 36.81 N +ANISOU 2625 N LEU C 127 4940 4897 4147 -588 -1492 1061 N +ATOM 2626 CA LEU C 127 -3.072 17.618 14.669 1.00 35.07 C +ANISOU 2626 CA LEU C 127 4808 4681 3834 -583 -1286 975 C +ATOM 2627 C LEU C 127 -2.687 19.081 14.483 1.00 34.73 C +ANISOU 2627 C LEU C 127 4841 4580 3771 -547 -1246 1051 C +ATOM 2628 O LEU C 127 -2.297 19.731 15.462 1.00 33.56 O +ANISOU 2628 O LEU C 127 4657 4387 3705 -492 -1095 1019 O +ATOM 2629 CB LEU C 127 -2.000 16.698 14.069 1.00 34.67 C +ANISOU 2629 CB LEU C 127 4902 4698 3573 -674 -1251 868 C +ATOM 2630 CG LEU C 127 -0.583 16.838 14.643 1.00 33.65 C +ANISOU 2630 CG LEU C 127 4840 4582 3361 -676 -1051 780 C +ATOM 2631 CD1 LEU C 127 -0.556 16.703 16.161 1.00 32.63 C +ANISOU 2631 CD1 LEU C 127 4577 4443 3375 -608 -915 731 C +ATOM 2632 CD2 LEU C 127 0.329 15.799 14.010 1.00 33.55 C +ANISOU 2632 CD2 LEU C 127 4942 4628 3177 -755 -1017 682 C +ATOM 2633 N MET C 128 -2.809 19.583 13.256 1.00 35.59 N +ANISOU 2633 N MET C 128 5057 4689 3773 -580 -1380 1151 N +ATOM 2634 CA MET C 128 -2.536 21.011 12.955 1.00 36.09 C +ANISOU 2634 CA MET C 128 5195 4679 3838 -547 -1352 1258 C +ATOM 2635 C MET C 128 -3.357 21.911 13.886 1.00 35.74 C +ANISOU 2635 C MET C 128 4997 4529 4052 -435 -1315 1320 C +ATOM 2636 O MET C 128 -2.809 22.867 14.435 1.00 34.81 O +ANISOU 2636 O MET C 128 4901 4332 3990 -400 -1176 1307 O +ATOM 2637 CB MET C 128 -2.854 21.370 11.497 1.00 37.86 C +ANISOU 2637 CB MET C 128 5535 4922 3927 -582 -1534 1399 C +ATOM 2638 CG MET C 128 -2.048 20.639 10.432 1.00 38.12 C +ANISOU 2638 CG MET C 128 5753 5055 3675 -687 -1560 1343 C +ATOM 2639 SD MET C 128 -0.259 20.557 10.687 1.00 36.98 S +ANISOU 2639 SD MET C 128 5734 4928 3388 -743 -1306 1210 S +ATOM 2640 CE MET C 128 -0.063 18.887 11.303 1.00 35.04 C +ANISOU 2640 CE MET C 128 5421 4757 3136 -778 -1257 1020 C +ATOM 2641 N GLN C 129 -4.639 21.595 14.077 1.00 36.06 N +ANISOU 2641 N GLN C 129 4879 4564 4258 -384 -1428 1376 N +ATOM 2642 CA GLN C 129 -5.525 22.394 14.953 1.00 36.54 C +ANISOU 2642 CA GLN C 129 4778 4521 4581 -266 -1378 1435 C +ATOM 2643 C GLN C 129 -5.058 22.341 16.412 1.00 34.23 C +ANISOU 2643 C GLN C 129 4434 4212 4360 -225 -1154 1293 C +ATOM 2644 O GLN C 129 -5.046 23.380 17.084 1.00 34.00 O +ANISOU 2644 O GLN C 129 4381 4084 4452 -150 -1037 1294 O +ATOM 2645 CB GLN C 129 -6.979 21.921 14.834 1.00 38.38 C +ANISOU 2645 CB GLN C 129 4831 4762 4987 -228 -1541 1524 C +ATOM 2646 CG GLN C 129 -7.976 22.680 15.715 1.00 39.90 C +ANISOU 2646 CG GLN C 129 4838 4849 5474 -95 -1475 1591 C +ATOM 2647 CD GLN C 129 -8.009 24.184 15.464 1.00 41.85 C +ANISOU 2647 CD GLN C 129 5124 4969 5808 -18 -1461 1709 C +ATOM 2648 OE1 GLN C 129 -7.654 24.663 14.387 1.00 43.19 O +ANISOU 2648 OE1 GLN C 129 5428 5136 5846 -59 -1572 1806 O +ATOM 2649 NE2 GLN C 129 -8.454 24.943 16.461 1.00 42.62 N +ANISOU 2649 NE2 GLN C 129 5108 4953 6130 97 -1314 1705 N +ATOM 2650 N ASP C 130 -4.692 21.153 16.893 1.00 32.03 N +ANISOU 2650 N ASP C 130 4140 4024 4004 -272 -1099 1175 N +ATOM 2651 CA ASP C 130 -4.203 20.990 18.276 1.00 30.27 C +ANISOU 2651 CA ASP C 130 3878 3812 3810 -237 -902 1050 C +ATOM 2652 C ASP C 130 -2.866 21.731 18.447 1.00 28.49 C +ANISOU 2652 C ASP C 130 3791 3569 3465 -266 -782 971 C +ATOM 2653 O ASP C 130 -2.656 22.416 19.459 1.00 27.34 O +ANISOU 2653 O ASP C 130 3623 3373 3390 -211 -645 906 O +ATOM 2654 CB ASP C 130 -4.080 19.507 18.645 1.00 29.78 C +ANISOU 2654 CB ASP C 130 3774 3848 3690 -281 -883 970 C +ATOM 2655 CG ASP C 130 -5.422 18.794 18.824 1.00 31.18 C +ANISOU 2655 CG ASP C 130 3778 4026 4040 -248 -957 1032 C +ATOM 2656 OD1 ASP C 130 -6.453 19.457 19.092 1.00 32.72 O +ANISOU 2656 OD1 ASP C 130 3850 4152 4428 -164 -969 1116 O +ATOM 2657 OD2 ASP C 130 -5.440 17.553 18.702 1.00 31.80 O +ANISOU 2657 OD2 ASP C 130 3834 4164 4081 -306 -995 995 O +ATOM 2658 N LEU C 131 -1.983 21.601 17.466 1.00 27.72 N +ANISOU 2658 N LEU C 131 3832 3509 3190 -356 -828 971 N +ATOM 2659 CA LEU C 131 -0.682 22.297 17.499 1.00 27.20 C +ANISOU 2659 CA LEU C 131 3883 3422 3028 -399 -719 910 C +ATOM 2660 C LEU C 131 -0.874 23.814 17.500 1.00 28.00 C +ANISOU 2660 C LEU C 131 4000 3385 3251 -350 -692 979 C +ATOM 2661 O LEU C 131 -0.206 24.506 18.275 1.00 27.44 O +ANISOU 2661 O LEU C 131 3945 3263 3216 -344 -563 891 O +ATOM 2662 CB LEU C 131 0.176 21.906 16.296 1.00 27.33 C +ANISOU 2662 CB LEU C 131 4040 3497 2846 -499 -767 924 C +ATOM 2663 CG LEU C 131 0.957 20.608 16.411 1.00 26.43 C +ANISOU 2663 CG LEU C 131 3946 3494 2602 -558 -721 812 C +ATOM 2664 CD1 LEU C 131 1.553 20.260 15.051 1.00 27.10 C +ANISOU 2664 CD1 LEU C 131 4173 3624 2497 -644 -774 839 C +ATOM 2665 CD2 LEU C 131 2.047 20.722 17.471 1.00 25.40 C +ANISOU 2665 CD2 LEU C 131 3801 3380 2467 -560 -563 693 C +ATOM 2666 N ASP C 132 -1.765 24.297 16.633 1.00 29.24 N +ANISOU 2666 N ASP C 132 4151 3482 3475 -319 -821 1134 N +ATOM 2667 CA ASP C 132 -2.084 25.739 16.514 1.00 30.79 C +ANISOU 2667 CA ASP C 132 4354 3524 3817 -258 -808 1235 C +ATOM 2668 C ASP C 132 -2.599 26.248 17.859 1.00 30.42 C +ANISOU 2668 C ASP C 132 4190 3394 3973 -159 -687 1159 C +ATOM 2669 O ASP C 132 -2.157 27.289 18.319 1.00 30.50 O +ANISOU 2669 O ASP C 132 4237 3289 4060 -140 -574 1112 O +ATOM 2670 CB ASP C 132 -3.118 25.993 15.403 1.00 32.70 C +ANISOU 2670 CB ASP C 132 4581 3736 4105 -225 -995 1435 C +ATOM 2671 CG ASP C 132 -3.037 27.380 14.787 1.00 34.74 C +ANISOU 2671 CG ASP C 132 4915 3852 4431 -199 -999 1577 C +ATOM 2672 OD1 ASP C 132 -3.637 27.570 13.701 1.00 36.70 O +ANISOU 2672 OD1 ASP C 132 5188 4098 4657 -188 -1165 1759 O +ATOM 2673 OD2 ASP C 132 -2.380 28.266 15.367 1.00 35.09 O +ANISOU 2673 OD2 ASP C 132 4996 3786 4549 -193 -846 1513 O +ATOM 2674 N THR C 133 -3.526 25.508 18.462 1.00 29.99 N +ANISOU 2674 N THR C 133 3998 3390 4003 -99 -703 1142 N +ATOM 2675 CA THR C 133 -4.074 25.826 19.797 1.00 30.03 C +ANISOU 2675 CA THR C 133 3892 3339 4176 1 -566 1063 C +ATOM 2676 C THR C 133 -2.957 25.812 20.856 1.00 28.84 C +ANISOU 2676 C THR C 133 3806 3228 3924 -33 -403 872 C +ATOM 2677 O THR C 133 -2.891 26.730 21.683 1.00 29.31 O +ANISOU 2677 O THR C 133 3867 3189 4080 19 -278 791 O +ATOM 2678 CB THR C 133 -5.226 24.870 20.157 1.00 29.94 C +ANISOU 2678 CB THR C 133 3719 3395 4260 56 -608 1097 C +ATOM 2679 OG1 THR C 133 -6.290 25.085 19.231 1.00 31.11 O +ANISOU 2679 OG1 THR C 133 3790 3493 4537 93 -771 1274 O +ATOM 2680 CG2 THR C 133 -5.751 25.095 21.565 1.00 30.28 C +ANISOU 2680 CG2 THR C 133 3657 3399 4448 160 -437 1014 C +ATOM 2681 N TYR C 134 -2.078 24.819 20.805 1.00 27.45 N +ANISOU 2681 N TYR C 134 3683 3187 3559 -122 -411 799 N +ATOM 2682 CA TYR C 134 -0.945 24.722 21.739 1.00 26.81 C +ANISOU 2682 CA TYR C 134 3652 3164 3370 -161 -287 633 C +ATOM 2683 C TYR C 134 -0.017 25.935 21.634 1.00 27.40 C +ANISOU 2683 C TYR C 134 3828 3135 3446 -206 -231 583 C +ATOM 2684 O TYR C 134 0.388 26.486 22.655 1.00 27.58 O +ANISOU 2684 O TYR C 134 3858 3126 3494 -191 -121 449 O +ATOM 2685 CB TYR C 134 -0.141 23.451 21.483 1.00 25.75 C +ANISOU 2685 CB TYR C 134 3550 3178 3054 -245 -320 596 C +ATOM 2686 CG TYR C 134 0.892 23.184 22.545 1.00 25.30 C +ANISOU 2686 CG TYR C 134 3510 3202 2900 -269 -214 446 C +ATOM 2687 CD1 TYR C 134 0.518 22.733 23.813 1.00 25.35 C +ANISOU 2687 CD1 TYR C 134 3440 3270 2920 -201 -134 377 C +ATOM 2688 CD2 TYR C 134 2.238 23.421 22.301 1.00 24.91 C +ANISOU 2688 CD2 TYR C 134 3546 3171 2747 -358 -191 381 C +ATOM 2689 CE1 TYR C 134 1.464 22.492 24.798 1.00 25.05 C +ANISOU 2689 CE1 TYR C 134 3421 3323 2773 -220 -57 250 C +ATOM 2690 CE2 TYR C 134 3.187 23.202 23.278 1.00 24.74 C +ANISOU 2690 CE2 TYR C 134 3522 3231 2646 -381 -117 250 C +ATOM 2691 CZ TYR C 134 2.798 22.729 24.527 1.00 25.00 C +ANISOU 2691 CZ TYR C 134 3488 3337 2672 -311 -61 185 C +ATOM 2692 OH TYR C 134 3.751 22.500 25.487 1.00 25.14 O +ANISOU 2692 OH TYR C 134 3508 3452 2589 -332 -9 66 O +ATOM 2693 N LEU C 135 0.337 26.327 20.413 1.00 27.76 N +ANISOU 2693 N LEU C 135 3956 3132 3460 -268 -304 686 N +ATOM 2694 CA LEU C 135 1.248 27.463 20.192 1.00 28.40 C +ANISOU 2694 CA LEU C 135 4129 3101 3560 -324 -245 662 C +ATOM 2695 C LEU C 135 0.603 28.744 20.710 1.00 30.05 C +ANISOU 2695 C LEU C 135 4311 3128 3978 -240 -181 660 C +ATOM 2696 O LEU C 135 1.280 29.526 21.411 1.00 30.59 O +ANISOU 2696 O LEU C 135 4413 3116 4092 -265 -77 528 O +ATOM 2697 CB LEU C 135 1.564 27.589 18.702 1.00 28.85 C +ANISOU 2697 CB LEU C 135 4278 3141 3540 -392 -330 813 C +ATOM 2698 CG LEU C 135 2.545 28.675 18.241 1.00 29.67 C +ANISOU 2698 CG LEU C 135 4480 3129 3661 -466 -267 830 C +ATOM 2699 CD1 LEU C 135 3.904 28.565 18.943 1.00 28.82 C +ANISOU 2699 CD1 LEU C 135 4389 3075 3486 -554 -163 653 C +ATOM 2700 CD2 LEU C 135 2.725 28.564 16.731 1.00 30.17 C +ANISOU 2700 CD2 LEU C 135 4641 3216 3606 -523 -349 1000 C +ATOM 2701 N GLY C 136 -0.683 28.934 20.392 1.00 31.00 N +ANISOU 2701 N GLY C 136 4363 3180 4235 -142 -244 796 N +ATOM 2702 CA GLY C 136 -1.394 30.178 20.687 1.00 32.87 C +ANISOU 2702 CA GLY C 136 4567 3219 4701 -45 -185 828 C +ATOM 2703 C GLY C 136 -0.735 31.339 19.954 1.00 34.33 C +ANISOU 2703 C GLY C 136 4857 3245 4939 -99 -172 896 C +ATOM 2704 O GLY C 136 -0.417 31.205 18.769 1.00 34.34 O +ANISOU 2704 O GLY C 136 4927 3278 4841 -164 -267 1038 O +ATOM 2705 N GLY C 137 -0.508 32.450 20.654 1.00 35.55 N +ANISOU 2705 N GLY C 137 5032 3230 5244 -78 -47 790 N +ATOM 2706 CA GLY C 137 0.164 33.632 20.087 1.00 36.95 C +ANISOU 2706 CA GLY C 137 5303 3223 5510 -136 -9 842 C +ATOM 2707 C GLY C 137 1.627 33.732 20.473 1.00 36.42 C +ANISOU 2707 C GLY C 137 5311 3183 5342 -273 69 666 C +ATOM 2708 O GLY C 137 2.224 34.784 20.283 1.00 37.71 O +ANISOU 2708 O GLY C 137 5537 3172 5616 -328 133 663 O +ATOM 2709 N ARG C 138 2.209 32.654 20.999 1.00 34.90 N +ANISOU 2709 N ARG C 138 5103 3198 4958 -330 63 531 N +ATOM 2710 CA ARG C 138 3.619 32.639 21.432 1.00 34.32 C +ANISOU 2710 CA ARG C 138 5073 3177 4790 -458 121 363 C +ATOM 2711 C ARG C 138 4.533 32.486 20.210 1.00 33.66 C +ANISOU 2711 C ARG C 138 5055 3128 4603 -572 83 488 C +ATOM 2712 O ARG C 138 4.069 32.093 19.124 1.00 33.26 O +ANISOU 2712 O ARG C 138 5027 3120 4487 -551 0 681 O +ATOM 2713 CB ARG C 138 3.847 31.534 22.485 1.00 33.36 C +ANISOU 2713 CB ARG C 138 4898 3265 4511 -456 125 194 C +ATOM 2714 CG ARG C 138 3.051 31.763 23.767 1.00 34.17 C +ANISOU 2714 CG ARG C 138 4952 3335 4694 -350 194 57 C +ATOM 2715 CD ARG C 138 3.215 30.682 24.822 1.00 33.30 C +ANISOU 2715 CD ARG C 138 4799 3436 4417 -338 203 -80 C +ATOM 2716 NE ARG C 138 2.847 29.351 24.328 1.00 32.14 N +ANISOU 2716 NE ARG C 138 4604 3458 4149 -317 122 44 N +ATOM 2717 CZ ARG C 138 3.696 28.428 23.890 1.00 30.86 C +ANISOU 2717 CZ ARG C 138 4452 3443 3830 -402 67 63 C +ATOM 2718 NH1 ARG C 138 5.006 28.642 23.909 1.00 31.21 N +ANISOU 2718 NH1 ARG C 138 4536 3506 3815 -512 84 -25 N +ATOM 2719 NH2 ARG C 138 3.224 27.267 23.451 1.00 30.07 N +ANISOU 2719 NH2 ARG C 138 4311 3465 3647 -375 1 166 N +ATOM 2720 N GLU C 139 5.807 32.804 20.397 1.00 33.42 N +ANISOU 2720 N GLU C 139 5055 3084 4559 -692 145 377 N +ATOM 2721 CA GLU C 139 6.809 32.821 19.316 1.00 33.49 C +ANISOU 2721 CA GLU C 139 5123 3102 4498 -808 153 483 C +ATOM 2722 C GLU C 139 7.314 31.402 19.020 1.00 31.03 C +ANISOU 2722 C GLU C 139 4796 3031 3960 -847 107 480 C +ATOM 2723 O GLU C 139 7.498 31.025 17.865 1.00 30.89 O +ANISOU 2723 O GLU C 139 4836 3066 3835 -881 81 630 O +ATOM 2724 CB GLU C 139 7.972 33.730 19.721 1.00 35.28 C +ANISOU 2724 CB GLU C 139 5358 3208 4838 -926 246 354 C +ATOM 2725 CG GLU C 139 8.909 34.067 18.571 1.00 36.66 C +ANISOU 2725 CG GLU C 139 5590 3331 5006 -1040 291 493 C +ATOM 2726 CD GLU C 139 10.072 34.973 18.954 1.00 38.46 C +ANISOU 2726 CD GLU C 139 5804 3427 5381 -1171 384 370 C +ATOM 2727 OE1 GLU C 139 10.215 35.313 20.151 1.00 39.28 O +ANISOU 2727 OE1 GLU C 139 5860 3491 5571 -1183 397 152 O +ATOM 2728 OE2 GLU C 139 10.848 35.334 18.046 1.00 39.70 O +ANISOU 2728 OE2 GLU C 139 5999 3522 5560 -1269 444 491 O +ATOM 2729 N TRP C 140 7.561 30.634 20.065 1.00 29.01 N +ANISOU 2729 N TRP C 140 4474 2917 3630 -841 105 310 N +ATOM 2730 CA TRP C 140 8.065 29.264 19.939 1.00 26.88 C +ANISOU 2730 CA TRP C 140 4178 2859 3175 -868 73 292 C +ATOM 2731 C TRP C 140 7.085 28.303 20.602 1.00 25.35 C +ANISOU 2731 C TRP C 140 3927 2783 2920 -762 17 261 C +ATOM 2732 O TRP C 140 6.280 28.719 21.438 1.00 25.31 O +ANISOU 2732 O TRP C 140 3889 2717 3008 -681 26 203 O +ATOM 2733 CB TRP C 140 9.445 29.159 20.584 1.00 26.55 C +ANISOU 2733 CB TRP C 140 4092 2886 3109 -966 124 137 C +ATOM 2734 CG TRP C 140 10.397 30.207 20.132 1.00 27.81 C +ANISOU 2734 CG TRP C 140 4282 2908 3375 -1079 194 147 C +ATOM 2735 CD1 TRP C 140 10.776 31.314 20.831 1.00 29.09 C +ANISOU 2735 CD1 TRP C 140 4429 2929 3692 -1129 238 25 C +ATOM 2736 CD2 TRP C 140 11.105 30.254 18.889 1.00 28.28 C +ANISOU 2736 CD2 TRP C 140 4391 2951 3401 -1160 238 283 C +ATOM 2737 NE1 TRP C 140 11.683 32.044 20.112 1.00 30.29 N +ANISOU 2737 NE1 TRP C 140 4605 2969 3932 -1244 305 83 N +ATOM 2738 CE2 TRP C 140 11.900 31.421 18.912 1.00 29.89 C +ANISOU 2738 CE2 TRP C 140 4596 2997 3764 -1261 315 250 C +ATOM 2739 CE3 TRP C 140 11.151 29.429 17.760 1.00 27.80 C +ANISOU 2739 CE3 TRP C 140 4381 2991 3189 -1161 230 421 C +ATOM 2740 CZ2 TRP C 140 12.728 31.780 17.851 1.00 30.99 C +ANISOU 2740 CZ2 TRP C 140 4775 3078 3920 -1358 395 372 C +ATOM 2741 CZ3 TRP C 140 11.977 29.789 16.700 1.00 28.93 C +ANISOU 2741 CZ3 TRP C 140 4580 3087 3323 -1253 312 531 C +ATOM 2742 CH2 TRP C 140 12.753 30.948 16.755 1.00 30.46 C +ANISOU 2742 CH2 TRP C 140 4764 3125 3682 -1348 398 516 C +ATOM 2743 N LEU C 141 7.183 27.032 20.240 1.00 23.98 N +ANISOU 2743 N LEU C 141 3740 2767 2601 -763 -24 295 N +ATOM 2744 CA LEU C 141 6.281 26.004 20.782 1.00 22.94 C +ANISOU 2744 CA LEU C 141 3548 2743 2422 -675 -73 283 C +ATOM 2745 C LEU C 141 6.402 25.877 22.302 1.00 22.59 C +ANISOU 2745 C LEU C 141 3436 2759 2385 -639 -30 123 C +ATOM 2746 O LEU C 141 5.378 25.791 22.970 1.00 22.72 O +ANISOU 2746 O LEU C 141 3412 2773 2447 -546 -32 113 O +ATOM 2747 CB LEU C 141 6.549 24.663 20.098 1.00 22.03 C +ANISOU 2747 CB LEU C 141 3439 2767 2163 -701 -112 331 C +ATOM 2748 CG LEU C 141 5.890 24.510 18.731 1.00 22.48 C +ANISOU 2748 CG LEU C 141 3561 2797 2180 -699 -188 488 C +ATOM 2749 CD1 LEU C 141 6.404 23.269 18.015 1.00 21.83 C +ANISOU 2749 CD1 LEU C 141 3510 2838 1946 -746 -204 498 C +ATOM 2750 CD2 LEU C 141 4.381 24.454 18.868 1.00 22.70 C +ANISOU 2750 CD2 LEU C 141 3542 2792 2287 -603 -266 556 C +ATOM 2751 N ILE C 142 7.617 25.885 22.842 1.00 22.52 N +ANISOU 2751 N ILE C 142 3414 2808 2332 -711 6 4 N +ATOM 2752 CA ILE C 142 7.830 25.769 24.300 1.00 22.51 C +ANISOU 2752 CA ILE C 142 3362 2886 2302 -684 29 -150 C +ATOM 2753 C ILE C 142 8.656 26.935 24.823 1.00 23.80 C +ANISOU 2753 C ILE C 142 3541 2963 2536 -758 65 -285 C +ATOM 2754 O ILE C 142 9.754 27.214 24.299 1.00 24.10 O +ANISOU 2754 O ILE C 142 3585 2981 2589 -864 73 -290 O +ATOM 2755 CB ILE C 142 8.509 24.437 24.679 1.00 21.49 C +ANISOU 2755 CB ILE C 142 3178 2947 2040 -692 10 -176 C +ATOM 2756 CG1 ILE C 142 7.626 23.245 24.292 1.00 20.50 C +ANISOU 2756 CG1 ILE C 142 3033 2890 1865 -621 -20 -64 C +ATOM 2757 CG2 ILE C 142 8.841 24.401 26.170 1.00 21.84 C +ANISOU 2757 CG2 ILE C 142 3181 3087 2030 -671 20 -325 C +ATOM 2758 CD1 ILE C 142 8.031 22.571 23.007 1.00 19.92 C +ANISOU 2758 CD1 ILE C 142 2986 2838 1744 -674 -44 33 C +ATOM 2759 N GLY C 143 8.157 27.564 25.884 1.00 24.55 N +ANISOU 2759 N GLY C 143 3640 3010 2675 -706 94 -404 N +ATOM 2760 CA GLY C 143 8.907 28.611 26.576 1.00 25.94 C +ANISOU 2760 CA GLY C 143 3833 3111 2910 -780 120 -575 C +ATOM 2761 C GLY C 143 9.037 29.841 25.704 1.00 27.10 C +ANISOU 2761 C GLY C 143 4030 3038 3227 -844 153 -527 C +ATOM 2762 O GLY C 143 8.123 30.130 24.926 1.00 27.34 O +ANISOU 2762 O GLY C 143 4092 2953 3340 -784 163 -383 O +ATOM 2763 N ASN C 144 10.158 30.547 25.814 1.00 28.16 N +ANISOU 2763 N ASN C 144 4163 3113 3421 -967 163 -633 N +ATOM 2764 CA ASN C 144 10.346 31.838 25.107 1.00 29.55 C +ANISOU 2764 CA ASN C 144 4387 3053 3787 -1038 212 -596 C +ATOM 2765 C ASN C 144 11.541 31.822 24.148 1.00 29.18 C +ANISOU 2765 C ASN C 144 4321 3006 3758 -1169 219 -514 C +ATOM 2766 O ASN C 144 11.958 32.888 23.682 1.00 30.55 O +ANISOU 2766 O ASN C 144 4523 2992 4092 -1255 269 -498 O +ATOM 2767 CB ASN C 144 10.459 32.988 26.113 1.00 31.65 C +ANISOU 2767 CB ASN C 144 4674 3177 4171 -1071 247 -809 C +ATOM 2768 CG ASN C 144 11.651 32.844 27.026 1.00 32.42 C +ANISOU 2768 CG ASN C 144 4722 3398 4197 -1178 202 -1010 C +ATOM 2769 OD1 ASN C 144 12.401 31.873 26.926 1.00 31.61 O +ANISOU 2769 OD1 ASN C 144 4554 3486 3968 -1217 150 -977 O +ATOM 2770 ND2 ASN C 144 11.831 33.808 27.923 1.00 34.48 N +ANISOU 2770 ND2 ASN C 144 5009 3549 4542 -1225 217 -1225 N +ATOM 2771 N SER C 145 12.058 30.638 23.833 1.00 27.29 N +ANISOU 2771 N SER C 145 4036 2959 3372 -1181 186 -454 N +ATOM 2772 CA SER C 145 13.188 30.498 22.912 1.00 27.07 C +ANISOU 2772 CA SER C 145 3983 2949 3352 -1292 216 -372 C +ATOM 2773 C SER C 145 13.065 29.214 22.115 1.00 25.00 C +ANISOU 2773 C SER C 145 3721 2838 2936 -1243 202 -230 C +ATOM 2774 O SER C 145 12.352 28.286 22.521 1.00 23.63 O +ANISOU 2774 O SER C 145 3538 2789 2650 -1143 152 -230 O +ATOM 2775 CB SER C 145 14.500 30.540 23.669 1.00 27.94 C +ANISOU 2775 CB SER C 145 4000 3131 3485 -1404 200 -536 C +ATOM 2776 OG SER C 145 14.404 29.718 24.810 1.00 27.55 O +ANISOU 2776 OG SER C 145 3898 3263 3303 -1341 129 -656 O +ATOM 2777 N VAL C 146 13.773 29.173 20.991 1.00 24.77 N +ANISOU 2777 N VAL C 146 3707 2792 2909 -1318 256 -113 N +ATOM 2778 CA VAL C 146 13.728 28.011 20.088 1.00 23.23 C +ANISOU 2778 CA VAL C 146 3535 2724 2567 -1283 259 10 C +ATOM 2779 C VAL C 146 14.175 26.749 20.837 1.00 21.70 C +ANISOU 2779 C VAL C 146 3247 2728 2268 -1254 221 -81 C +ATOM 2780 O VAL C 146 15.086 26.809 21.696 1.00 22.01 O +ANISOU 2780 O VAL C 146 3190 2822 2348 -1309 212 -209 O +ATOM 2781 CB VAL C 146 14.587 28.260 18.833 1.00 24.14 C +ANISOU 2781 CB VAL C 146 3685 2789 2695 -1378 353 129 C +ATOM 2782 CG1 VAL C 146 16.079 28.298 19.149 1.00 24.85 C +ANISOU 2782 CG1 VAL C 146 3663 2919 2856 -1490 411 38 C +ATOM 2783 CG2 VAL C 146 14.303 27.226 17.765 1.00 23.32 C +ANISOU 2783 CG2 VAL C 146 3648 2783 2426 -1333 360 256 C +ATOM 2784 N THR C 147 13.539 25.624 20.524 1.00 20.06 N +ANISOU 2784 N THR C 147 3063 2623 1936 -1171 189 -14 N +ATOM 2785 CA THR C 147 13.964 24.311 21.019 1.00 18.80 C +ANISOU 2785 CA THR C 147 2823 2635 1685 -1138 169 -62 C +ATOM 2786 C THR C 147 13.982 23.340 19.850 1.00 18.13 C +ANISOU 2786 C THR C 147 2785 2601 1502 -1126 204 45 C +ATOM 2787 O THR C 147 13.489 23.666 18.767 1.00 18.45 O +ANISOU 2787 O THR C 147 2929 2562 1516 -1134 220 151 O +ATOM 2788 CB THR C 147 13.054 23.791 22.148 1.00 17.95 C +ANISOU 2788 CB THR C 147 2686 2601 1532 -1035 97 -122 C +ATOM 2789 OG1 THR C 147 11.714 23.600 21.659 1.00 17.38 O +ANISOU 2789 OG1 THR C 147 2687 2486 1431 -958 67 -29 O +ATOM 2790 CG2 THR C 147 13.066 24.730 23.346 1.00 18.70 C +ANISOU 2790 CG2 THR C 147 2752 2658 1695 -1045 73 -253 C +ATOM 2791 N TRP C 148 14.517 22.149 20.073 1.00 17.32 N +ANISOU 2791 N TRP C 148 2612 2626 1340 -1103 211 17 N +ATOM 2792 CA TRP C 148 14.593 21.146 18.997 1.00 16.93 C +ANISOU 2792 CA TRP C 148 2614 2619 1199 -1092 257 90 C +ATOM 2793 C TRP C 148 13.207 20.587 18.633 1.00 16.26 C +ANISOU 2793 C TRP C 148 2613 2529 1037 -1017 188 149 C +ATOM 2794 O TRP C 148 13.087 19.950 17.589 1.00 16.32 O +ANISOU 2794 O TRP C 148 2696 2547 958 -1019 210 205 O +ATOM 2795 CB TRP C 148 15.635 20.065 19.309 1.00 16.60 C +ANISOU 2795 CB TRP C 148 2465 2692 1151 -1086 301 45 C +ATOM 2796 CG TRP C 148 15.340 19.098 20.410 1.00 15.61 C +ANISOU 2796 CG TRP C 148 2258 2665 1008 -1002 235 0 C +ATOM 2797 CD1 TRP C 148 15.497 19.293 21.748 1.00 15.56 C +ANISOU 2797 CD1 TRP C 148 2158 2716 1037 -981 175 -71 C +ATOM 2798 CD2 TRP C 148 14.950 17.729 20.252 1.00 14.86 C +ANISOU 2798 CD2 TRP C 148 2167 2625 852 -931 233 27 C +ATOM 2799 NE1 TRP C 148 15.169 18.156 22.433 1.00 14.86 N +ANISOU 2799 NE1 TRP C 148 2021 2719 905 -894 138 -69 N +ATOM 2800 CE2 TRP C 148 14.840 17.174 21.546 1.00 14.35 C +ANISOU 2800 CE2 TRP C 148 2007 2645 799 -863 176 -7 C +ATOM 2801 CE3 TRP C 148 14.639 16.928 19.147 1.00 14.68 C +ANISOU 2801 CE3 TRP C 148 2229 2584 763 -921 271 74 C +ATOM 2802 CZ2 TRP C 148 14.468 15.850 21.762 1.00 13.71 C +ANISOU 2802 CZ2 TRP C 148 1902 2617 691 -786 168 18 C +ATOM 2803 CZ3 TRP C 148 14.264 15.620 19.365 1.00 14.06 C +ANISOU 2803 CZ3 TRP C 148 2127 2551 663 -851 255 75 C +ATOM 2804 CH2 TRP C 148 14.178 15.091 20.656 1.00 13.55 C +ANISOU 2804 CH2 TRP C 148 1956 2556 636 -784 209 56 C +ATOM 2805 N ALA C 149 12.175 20.859 19.440 1.00 15.93 N +ANISOU 2805 N ALA C 149 2558 2466 1028 -956 109 133 N +ATOM 2806 CA ALA C 149 10.767 20.636 19.025 1.00 15.72 C +ANISOU 2806 CA ALA C 149 2596 2407 971 -897 36 204 C +ATOM 2807 C ALA C 149 10.366 21.578 17.879 1.00 16.79 C +ANISOU 2807 C ALA C 149 2843 2435 1102 -933 27 303 C +ATOM 2808 O ALA C 149 9.526 21.217 17.036 1.00 16.81 O +ANISOU 2808 O ALA C 149 2916 2430 1039 -911 -32 383 O +ATOM 2809 CB ALA C 149 9.821 20.805 20.200 1.00 15.28 C +ANISOU 2809 CB ALA C 149 2482 2347 974 -821 -18 168 C +ATOM 2810 N ASP C 150 10.874 22.799 17.895 1.00 17.87 N +ANISOU 2810 N ASP C 150 2991 2484 1314 -985 72 304 N +ATOM 2811 CA ASP C 150 10.639 23.729 16.779 1.00 19.27 C +ANISOU 2811 CA ASP C 150 3276 2553 1491 -1020 79 424 C +ATOM 2812 C ASP C 150 11.364 23.198 15.532 1.00 19.93 C +ANISOU 2812 C ASP C 150 3441 2686 1446 -1079 143 483 C +ATOM 2813 O ASP C 150 10.773 23.174 14.444 1.00 20.49 O +ANISOU 2813 O ASP C 150 3624 2741 1419 -1075 104 592 O +ATOM 2814 CB ASP C 150 11.064 25.143 17.122 1.00 20.35 C +ANISOU 2814 CB ASP C 150 3403 2563 1765 -1068 128 411 C +ATOM 2815 CG ASP C 150 10.321 25.724 18.312 1.00 20.28 C +ANISOU 2815 CG ASP C 150 3336 2494 1873 -1006 82 335 C +ATOM 2816 OD1 ASP C 150 10.992 26.100 19.293 1.00 20.41 O +ANISOU 2816 OD1 ASP C 150 3283 2507 1964 -1038 116 210 O +ATOM 2817 OD2 ASP C 150 9.073 25.800 18.261 1.00 20.41 O +ANISOU 2817 OD2 ASP C 150 3374 2472 1908 -927 12 398 O +ATOM 2818 N PHE C 151 12.590 22.709 15.698 1.00 20.08 N +ANISOU 2818 N PHE C 151 3401 2772 1456 -1126 237 411 N +ATOM 2819 CA PHE C 151 13.290 22.044 14.587 1.00 20.91 C +ANISOU 2819 CA PHE C 151 3575 2930 1438 -1167 325 447 C +ATOM 2820 C PHE C 151 12.459 20.888 14.051 1.00 20.83 C +ANISOU 2820 C PHE C 151 3632 2988 1292 -1114 253 459 C +ATOM 2821 O PHE C 151 12.255 20.803 12.825 1.00 21.90 O +ANISOU 2821 O PHE C 151 3903 3123 1292 -1136 260 537 O +ATOM 2822 CB PHE C 151 14.665 21.524 14.996 1.00 20.78 C +ANISOU 2822 CB PHE C 151 3448 2982 1464 -1204 434 360 C +ATOM 2823 CG PHE C 151 15.693 22.590 15.321 1.00 21.58 C +ANISOU 2823 CG PHE C 151 3476 3022 1701 -1284 515 345 C +ATOM 2824 CD1 PHE C 151 15.429 23.952 15.180 1.00 22.50 C +ANISOU 2824 CD1 PHE C 151 3642 3010 1897 -1325 510 406 C +ATOM 2825 CD2 PHE C 151 16.945 22.203 15.763 1.00 21.71 C +ANISOU 2825 CD2 PHE C 151 3362 3101 1785 -1320 595 271 C +ATOM 2826 CE1 PHE C 151 16.394 24.895 15.491 1.00 23.53 C +ANISOU 2826 CE1 PHE C 151 3696 3068 2174 -1412 585 379 C +ATOM 2827 CE2 PHE C 151 17.915 23.145 16.074 1.00 22.78 C +ANISOU 2827 CE2 PHE C 151 3409 3180 2063 -1408 656 248 C +ATOM 2828 CZ PHE C 151 17.635 24.487 15.941 1.00 23.69 C +ANISOU 2828 CZ PHE C 151 3580 3161 2259 -1459 652 295 C +ATOM 2829 N TYR C 152 11.969 20.030 14.949 1.00 20.03 N +ANISOU 2829 N TYR C 152 3445 2942 1223 -1051 183 385 N +ATOM 2830 CA TYR C 152 11.210 18.838 14.534 1.00 20.10 C +ANISOU 2830 CA TYR C 152 3497 3002 1136 -1010 116 380 C +ATOM 2831 C TYR C 152 9.908 19.215 13.837 1.00 20.91 C +ANISOU 2831 C TYR C 152 3697 3060 1187 -995 -9 472 C +ATOM 2832 O TYR C 152 9.547 18.587 12.827 1.00 21.44 O +ANISOU 2832 O TYR C 152 3868 3155 1121 -1008 -49 496 O +ATOM 2833 CB TYR C 152 10.939 17.877 15.697 1.00 18.87 C +ANISOU 2833 CB TYR C 152 3219 2901 1050 -946 78 302 C +ATOM 2834 CG TYR C 152 10.840 16.431 15.258 1.00 18.86 C +ANISOU 2834 CG TYR C 152 3241 2948 975 -930 80 266 C +ATOM 2835 CD1 TYR C 152 11.833 15.848 14.469 1.00 19.61 C +ANISOU 2835 CD1 TYR C 152 3388 3071 992 -967 193 235 C +ATOM 2836 CD2 TYR C 152 9.780 15.628 15.652 1.00 18.35 C +ANISOU 2836 CD2 TYR C 152 3141 2891 938 -879 -14 258 C +ATOM 2837 CE1 TYR C 152 11.762 14.523 14.077 1.00 19.77 C +ANISOU 2837 CE1 TYR C 152 3437 3115 960 -951 207 184 C +ATOM 2838 CE2 TYR C 152 9.705 14.301 15.271 1.00 18.48 C +ANISOU 2838 CE2 TYR C 152 3177 2931 913 -872 -8 215 C +ATOM 2839 CZ TYR C 152 10.693 13.750 14.475 1.00 19.23 C +ANISOU 2839 CZ TYR C 152 3337 3043 926 -908 100 171 C +ATOM 2840 OH TYR C 152 10.632 12.440 14.067 1.00 19.76 O +ANISOU 2840 OH TYR C 152 3434 3112 961 -901 118 111 O +ATOM 2841 N TRP C 153 9.212 20.204 14.376 1.00 21.36 N +ANISOU 2841 N TRP C 153 3717 3047 1348 -965 -73 518 N +ATOM 2842 CA TRP C 153 7.989 20.703 13.747 1.00 22.69 C +ANISOU 2842 CA TRP C 153 3954 3164 1501 -941 -198 628 C +ATOM 2843 C TRP C 153 8.295 21.084 12.291 1.00 24.60 C +ANISOU 2843 C TRP C 153 4354 3396 1594 -999 -180 728 C +ATOM 2844 O TRP C 153 7.563 20.665 11.387 1.00 25.13 O +ANISOU 2844 O TRP C 153 4512 3495 1540 -998 -284 784 O +ATOM 2845 CB TRP C 153 7.391 21.885 14.521 1.00 22.97 C +ANISOU 2845 CB TRP C 153 3926 3103 1698 -897 -230 664 C +ATOM 2846 CG TRP C 153 6.487 22.703 13.656 1.00 24.56 C +ANISOU 2846 CG TRP C 153 4207 3229 1895 -882 -326 812 C +ATOM 2847 CD1 TRP C 153 6.644 24.014 13.307 1.00 25.96 C +ANISOU 2847 CD1 TRP C 153 4438 3297 2127 -898 -294 910 C +ATOM 2848 CD2 TRP C 153 5.323 22.244 12.968 1.00 25.27 C +ANISOU 2848 CD2 TRP C 153 4331 3346 1924 -851 -477 891 C +ATOM 2849 NE1 TRP C 153 5.635 24.408 12.470 1.00 27.20 N +ANISOU 2849 NE1 TRP C 153 4659 3416 2259 -867 -416 1059 N +ATOM 2850 CE2 TRP C 153 4.808 23.343 12.247 1.00 27.00 C +ANISOU 2850 CE2 TRP C 153 4618 3479 2158 -840 -540 1047 C +ATOM 2851 CE3 TRP C 153 4.667 21.016 12.888 1.00 24.91 C +ANISOU 2851 CE3 TRP C 153 4257 3380 1825 -836 -570 848 C +ATOM 2852 CZ2 TRP C 153 3.660 23.246 11.461 1.00 28.11 C +ANISOU 2852 CZ2 TRP C 153 4795 3632 2253 -811 -711 1163 C +ATOM 2853 CZ3 TRP C 153 3.527 20.927 12.121 1.00 26.17 C +ANISOU 2853 CZ3 TRP C 153 4450 3544 1949 -820 -737 946 C +ATOM 2854 CH2 TRP C 153 3.039 22.033 11.410 1.00 27.62 C +ANISOU 2854 CH2 TRP C 153 4696 3659 2136 -806 -814 1104 C +ATOM 2855 N GLU C 154 9.380 21.831 12.085 1.00 25.75 N +ANISOU 2855 N GLU C 154 4531 3506 1747 -1054 -48 747 N +ATOM 2856 CA GLU C 154 9.759 22.311 10.755 1.00 28.19 C +ANISOU 2856 CA GLU C 154 4994 3801 1915 -1109 2 862 C +ATOM 2857 C GLU C 154 10.052 21.136 9.812 1.00 28.91 C +ANISOU 2857 C GLU C 154 5190 3998 1798 -1136 29 822 C +ATOM 2858 O GLU C 154 9.615 21.162 8.652 1.00 29.85 O +ANISOU 2858 O GLU C 154 5460 4139 1742 -1152 -29 914 O +ATOM 2859 CB GLU C 154 10.956 23.265 10.852 1.00 29.17 C +ANISOU 2859 CB GLU C 154 5101 3858 2124 -1170 164 880 C +ATOM 2860 CG GLU C 154 11.181 24.113 9.606 1.00 31.44 C +ANISOU 2860 CG GLU C 154 5540 4095 2309 -1219 221 1044 C +ATOM 2861 CD GLU C 154 11.936 23.420 8.472 1.00 32.70 C +ANISOU 2861 CD GLU C 154 5826 4346 2251 -1269 335 1053 C +ATOM 2862 OE1 GLU C 154 11.953 23.977 7.345 1.00 34.56 O +ANISOU 2862 OE1 GLU C 154 6215 4566 2349 -1300 368 1201 O +ATOM 2863 OE2 GLU C 154 12.539 22.343 8.709 1.00 32.13 O +ANISOU 2863 OE2 GLU C 154 5703 4359 2146 -1273 404 917 O +ATOM 2864 N ILE C 155 10.768 20.131 10.320 1.00 28.56 N +ANISOU 2864 N ILE C 155 5067 4014 1771 -1138 115 686 N +ATOM 2865 CA ILE C 155 11.207 18.960 9.525 1.00 29.53 C +ANISOU 2865 CA ILE C 155 5277 4216 1724 -1160 180 618 C +ATOM 2866 C ILE C 155 10.004 18.098 9.170 1.00 30.18 C +ANISOU 2866 C ILE C 155 5416 4336 1712 -1132 10 596 C +ATOM 2867 O ILE C 155 9.847 17.731 7.994 1.00 31.99 O +ANISOU 2867 O ILE C 155 5806 4607 1738 -1163 -10 611 O +ATOM 2868 CB ILE C 155 12.284 18.154 10.286 1.00 28.61 C +ANISOU 2868 CB ILE C 155 5033 4134 1700 -1154 316 490 C +ATOM 2869 CG1 ILE C 155 13.598 18.941 10.294 1.00 29.01 C +ANISOU 2869 CG1 ILE C 155 5047 4161 1815 -1205 491 516 C +ATOM 2870 CG2 ILE C 155 12.462 16.748 9.719 1.00 28.62 C +ANISOU 2870 CG2 ILE C 155 5097 4198 1579 -1150 360 395 C +ATOM 2871 CD1 ILE C 155 14.584 18.496 11.349 1.00 28.23 C +ANISOU 2871 CD1 ILE C 155 4769 4087 1870 -1194 581 415 C +ATOM 2872 N CYS C 156 9.169 17.800 10.163 1.00 29.32 N +ANISOU 2872 N CYS C 156 5178 4214 1748 -1079 -105 560 N +ATOM 2873 CA CYS C 156 7.940 17.019 9.961 1.00 29.82 C +ANISOU 2873 CA CYS C 156 5255 4298 1775 -1058 -276 543 C +ATOM 2874 C CYS C 156 7.006 17.715 8.978 1.00 31.58 C +ANISOU 2874 C CYS C 156 5596 4511 1888 -1071 -428 672 C +ATOM 2875 O CYS C 156 6.531 17.069 8.037 1.00 32.56 O +ANISOU 2875 O CYS C 156 5836 4684 1850 -1100 -526 657 O +ATOM 2876 CB CYS C 156 7.229 16.754 11.286 1.00 28.54 C +ANISOU 2876 CB CYS C 156 4917 4114 1813 -996 -347 508 C +ATOM 2877 SG CYS C 156 8.151 15.589 12.318 1.00 28.13 S +ANISOU 2877 SG CYS C 156 4741 4094 1851 -973 -210 370 S +ATOM 2878 N SER C 157 6.755 19.004 9.197 1.00 32.01 N +ANISOU 2878 N SER C 157 5625 4502 2035 -1049 -453 793 N +ATOM 2879 CA SER C 157 5.830 19.785 8.359 1.00 33.70 C +ANISOU 2879 CA SER C 157 5929 4696 2179 -1043 -607 949 C +ATOM 2880 C SER C 157 6.351 19.879 6.913 1.00 36.09 C +ANISOU 2880 C SER C 157 6444 5051 2216 -1104 -569 1013 C +ATOM 2881 O SER C 157 5.546 19.807 5.978 1.00 37.79 O +ANISOU 2881 O SER C 157 6770 5310 2279 -1114 -734 1089 O +ATOM 2882 CB SER C 157 5.578 21.161 8.963 1.00 33.42 C +ANISOU 2882 CB SER C 157 5814 4555 2327 -999 -606 1062 C +ATOM 2883 OG SER C 157 6.778 21.906 9.068 1.00 33.26 O +ANISOU 2883 OG SER C 157 5816 4489 2332 -1034 -421 1071 O +ATOM 2884 N THR C 158 7.666 20.017 6.735 1.00 36.57 N +ANISOU 2884 N THR C 158 6559 5115 2220 -1146 -358 984 N +ATOM 2885 CA THR C 158 8.302 20.007 5.399 1.00 38.74 C +ANISOU 2885 CA THR C 158 7039 5448 2230 -1203 -270 1031 C +ATOM 2886 C THR C 158 7.909 18.744 4.625 1.00 39.84 C +ANISOU 2886 C THR C 158 7296 5686 2156 -1226 -359 927 C +ATOM 2887 O THR C 158 7.555 18.842 3.453 1.00 42.19 O +ANISOU 2887 O THR C 158 7777 6041 2212 -1255 -445 1005 O +ATOM 2888 CB THR C 158 9.835 20.125 5.488 1.00 38.51 C +ANISOU 2888 CB THR C 158 7006 5409 2218 -1242 -1 986 C +ATOM 2889 OG1 THR C 158 10.177 21.458 5.868 1.00 38.43 O +ANISOU 2889 OG1 THR C 158 6936 5302 2363 -1244 67 1106 O +ATOM 2890 CG2 THR C 158 10.527 19.805 4.169 1.00 40.51 C +ANISOU 2890 CG2 THR C 158 7464 5736 2190 -1295 126 995 C +ATOM 2891 N THR C 159 7.974 17.584 5.273 1.00 38.97 N +ANISOU 2891 N THR C 159 7086 5590 2130 -1216 -342 753 N +ATOM 2892 CA THR C 159 7.648 16.290 4.635 1.00 39.80 C +ANISOU 2892 CA THR C 159 7290 5763 2070 -1245 -412 621 C +ATOM 2893 C THR C 159 6.144 16.124 4.421 1.00 40.31 C +ANISOU 2893 C THR C 159 7351 5842 2121 -1239 -698 657 C +ATOM 2894 O THR C 159 5.758 15.473 3.449 1.00 42.33 O +ANISOU 2894 O THR C 159 7757 6164 2163 -1284 -804 602 O +ATOM 2895 CB THR C 159 8.223 15.109 5.434 1.00 38.48 C +ANISOU 2895 CB THR C 159 7004 5581 2033 -1231 -290 439 C +ATOM 2896 OG1 THR C 159 9.646 15.151 5.312 1.00 39.01 O +ANISOU 2896 OG1 THR C 159 7101 5653 2066 -1244 -34 405 O +ATOM 2897 CG2 THR C 159 7.720 13.758 4.942 1.00 39.30 C +ANISOU 2897 CG2 THR C 159 7182 5718 2031 -1257 -380 292 C +ATOM 2898 N LEU C 160 5.309 16.658 5.310 1.00 39.10 N +ANISOU 2898 N LEU C 160 7027 5632 2196 -1187 -821 736 N +ATOM 2899 CA LEU C 160 3.845 16.568 5.125 1.00 40.00 C +ANISOU 2899 CA LEU C 160 7106 5757 2335 -1178 -1093 790 C +ATOM 2900 C LEU C 160 3.395 17.431 3.939 1.00 42.33 C +ANISOU 2900 C LEU C 160 7562 6093 2425 -1195 -1234 961 C +ATOM 2901 O LEU C 160 2.469 17.037 3.226 1.00 43.56 O +ANISOU 2901 O LEU C 160 7781 6308 2462 -1223 -1458 969 O +ATOM 2902 CB LEU C 160 3.103 16.974 6.401 1.00 38.34 C +ANISOU 2902 CB LEU C 160 6665 5470 2433 -1107 -1153 839 C +ATOM 2903 CG LEU C 160 3.239 16.019 7.587 1.00 36.55 C +ANISOU 2903 CG LEU C 160 6273 5215 2397 -1084 -1068 692 C +ATOM 2904 CD1 LEU C 160 2.535 16.608 8.797 1.00 35.52 C +ANISOU 2904 CD1 LEU C 160 5942 5019 2535 -1009 -1103 758 C +ATOM 2905 CD2 LEU C 160 2.695 14.629 7.293 1.00 36.99 C +ANISOU 2905 CD2 LEU C 160 6337 5305 2412 -1126 -1174 564 C +ATOM 2906 N LEU C 161 4.047 18.576 3.747 1.00 42.81 N +ANISOU 2906 N LEU C 161 7685 6123 2455 -1182 -1110 1100 N +ATOM 2907 CA LEU C 161 3.710 19.527 2.672 1.00 45.46 C +ANISOU 2907 CA LEU C 161 8175 6487 2609 -1187 -1219 1303 C +ATOM 2908 C LEU C 161 3.981 18.945 1.280 1.00 48.17 C +ANISOU 2908 C LEU C 161 8772 6952 2575 -1257 -1240 1266 C +ATOM 2909 O LEU C 161 3.231 19.257 0.345 1.00 49.97 O +ANISOU 2909 O LEU C 161 9122 7245 2619 -1266 -1447 1396 O +ATOM 2910 CB LEU C 161 4.463 20.841 2.889 1.00 45.14 C +ANISOU 2910 CB LEU C 161 8131 6359 2660 -1162 -1041 1451 C +ATOM 2911 CG LEU C 161 3.893 21.694 4.022 1.00 43.76 C +ANISOU 2911 CG LEU C 161 7748 6061 2818 -1088 -1081 1528 C +ATOM 2912 CD1 LEU C 161 4.896 22.743 4.468 1.00 43.34 C +ANISOU 2912 CD1 LEU C 161 7671 5905 2891 -1084 -858 1589 C +ATOM 2913 CD2 LEU C 161 2.576 22.348 3.626 1.00 45.35 C +ANISOU 2913 CD2 LEU C 161 7934 6246 3050 -1037 -1334 1717 C +ATOM 2914 N VAL C 162 4.985 18.074 1.164 1.00 48.26 N +ANISOU 2914 N VAL C 162 8859 6999 2478 -1301 -1040 1087 N +ATOM 2915 CA VAL C 162 5.268 17.345 -0.095 1.00 51.12 C +ANISOU 2915 CA VAL C 162 9468 7474 2478 -1366 -1032 1000 C +ATOM 2916 C VAL C 162 4.023 16.580 -0.574 1.00 52.69 C +ANISOU 2916 C VAL C 162 9705 7743 2572 -1397 -1341 932 C +ATOM 2917 O VAL C 162 3.770 16.546 -1.777 1.00 55.48 O +ANISOU 2917 O VAL C 162 10276 8200 2601 -1441 -1461 968 O +ATOM 2918 CB VAL C 162 6.489 16.402 0.055 1.00 50.42 C +ANISOU 2918 CB VAL C 162 9407 7386 2364 -1393 -756 791 C +ATOM 2919 CG1 VAL C 162 6.638 15.465 -1.140 1.00 52.87 C +ANISOU 2919 CG1 VAL C 162 9963 7799 2326 -1456 -754 650 C +ATOM 2920 CG2 VAL C 162 7.769 17.207 0.238 1.00 49.94 C +ANISOU 2920 CG2 VAL C 162 9339 7279 2353 -1381 -464 874 C +ATOM 2921 N PHE C 163 3.269 15.984 0.350 1.00 51.47 N +ANISOU 2921 N PHE C 163 9340 7533 2683 -1378 -1465 840 N +ATOM 2922 CA PHE C 163 2.083 15.161 0.026 1.00 52.91 C +ANISOU 2922 CA PHE C 163 9512 7762 2828 -1418 -1754 756 C +ATOM 2923 C PHE C 163 0.763 15.926 0.111 1.00 54.02 C +ANISOU 2923 C PHE C 163 9531 7897 3097 -1380 -2043 949 C +ATOM 2924 O PHE C 163 -0.222 15.482 -0.497 1.00 56.15 O +ANISOU 2924 O PHE C 163 9832 8233 3267 -1424 -2320 930 O +ATOM 2925 CB PHE C 163 2.006 13.956 0.963 1.00 50.84 C +ANISOU 2925 CB PHE C 163 9082 7435 2800 -1425 -1710 546 C +ATOM 2926 CG PHE C 163 3.162 13.008 0.830 1.00 50.35 C +ANISOU 2926 CG PHE C 163 9126 7371 2631 -1459 -1460 341 C +ATOM 2927 CD1 PHE C 163 4.212 13.038 1.738 1.00 48.11 C +ANISOU 2927 CD1 PHE C 163 8734 7018 2525 -1411 -1183 309 C +ATOM 2928 CD2 PHE C 163 3.198 12.079 -0.199 1.00 52.34 C +ANISOU 2928 CD2 PHE C 163 9585 7690 2611 -1536 -1504 176 C +ATOM 2929 CE1 PHE C 163 5.278 12.156 1.617 1.00 48.06 C +ANISOU 2929 CE1 PHE C 163 8805 7005 2448 -1431 -951 134 C +ATOM 2930 CE2 PHE C 163 4.261 11.198 -0.325 1.00 52.31 C +ANISOU 2930 CE2 PHE C 163 9675 7669 2530 -1556 -1255 -15 C +ATOM 2931 CZ PHE C 163 5.304 11.240 0.579 1.00 50.22 C +ANISOU 2931 CZ PHE C 163 9284 7332 2465 -1498 -975 -27 C +ATOM 2932 N LYS C 164 0.736 17.020 0.869 1.00 53.34 N +ANISOU 2932 N LYS C 164 9296 7726 3242 -1300 -1982 1120 N +ATOM 2933 CA LYS C 164 -0.485 17.805 1.140 1.00 54.54 C +ANISOU 2933 CA LYS C 164 9292 7842 3589 -1239 -2214 1307 C +ATOM 2934 C LYS C 164 -0.078 19.279 1.238 1.00 54.45 C +ANISOU 2934 C LYS C 164 9290 7764 3634 -1172 -2096 1528 C +ATOM 2935 O LYS C 164 0.068 19.815 2.333 1.00 52.20 O +ANISOU 2935 O LYS C 164 8831 7366 3633 -1108 -1966 1553 O +ATOM 2936 CB LYS C 164 -1.158 17.265 2.414 1.00 53.17 C +ANISOU 2936 CB LYS C 164 8842 7586 3770 -1203 -2246 1214 C +ATOM 2937 CG LYS C 164 -2.243 18.128 3.057 1.00 53.94 C +ANISOU 2937 CG LYS C 164 8725 7611 4158 -1116 -2388 1390 C +ATOM 2938 CD LYS C 164 -3.663 17.679 2.792 1.00 56.27 C +ANISOU 2938 CD LYS C 164 8909 7945 4527 -1131 -2706 1415 C +ATOM 2939 CE LYS C 164 -4.648 18.481 3.631 1.00 56.31 C +ANISOU 2939 CE LYS C 164 8661 7856 4875 -1028 -2785 1573 C +ATOM 2940 NZ LYS C 164 -6.037 18.387 3.112 1.00 59.16 N +ANISOU 2940 NZ LYS C 164 8923 8264 5290 -1034 -3123 1673 N +ATOM 2941 N PRO C 165 0.126 19.960 0.086 1.00 57.45 N +ANISOU 2941 N PRO C 165 9883 8209 3736 -1187 -2135 1691 N +ATOM 2942 CA PRO C 165 0.589 21.357 0.088 1.00 57.58 C +ANISOU 2942 CA PRO C 165 9926 8144 3804 -1133 -2005 1910 C +ATOM 2943 C PRO C 165 -0.344 22.376 0.768 1.00 57.25 C +ANISOU 2943 C PRO C 165 9681 7985 4084 -1035 -2125 2096 C +ATOM 2944 O PRO C 165 0.136 23.440 1.148 1.00 56.49 O +ANISOU 2944 O PRO C 165 9557 7776 4131 -989 -1963 2217 O +ATOM 2945 CB PRO C 165 0.727 21.684 -1.408 1.00 60.85 C +ANISOU 2945 CB PRO C 165 10617 8675 3827 -1172 -2081 2059 C +ATOM 2946 CG PRO C 165 0.887 20.352 -2.073 1.00 61.53 C +ANISOU 2946 CG PRO C 165 10855 8898 3625 -1261 -2123 1838 C +ATOM 2947 CD PRO C 165 -0.007 19.435 -1.287 1.00 59.98 C +ANISOU 2947 CD PRO C 165 10445 8679 3664 -1261 -2289 1672 C +ATOM 2948 N ASP C 166 -1.631 22.040 0.916 1.00 57.77 N +ANISOU 2948 N ASP C 166 9603 8070 4276 -1008 -2392 2107 N +ATOM 2949 CA ASP C 166 -2.645 22.925 1.538 1.00 57.97 C +ANISOU 2949 CA ASP C 166 9416 7985 4624 -904 -2515 2279 C +ATOM 2950 C ASP C 166 -2.793 22.699 3.050 1.00 54.32 C +ANISOU 2950 C ASP C 166 8703 7413 4524 -856 -2391 2139 C +ATOM 2951 O ASP C 166 -3.681 23.311 3.656 1.00 54.17 O +ANISOU 2951 O ASP C 166 8493 7299 4787 -766 -2472 2248 O +ATOM 2952 CB ASP C 166 -4.013 22.736 0.865 1.00 60.96 C +ANISOU 2952 CB ASP C 166 9749 8447 4965 -895 -2879 2391 C +ATOM 2953 CG ASP C 166 -4.669 21.405 1.214 1.00 60.95 C +ANISOU 2953 CG ASP C 166 9617 8504 5034 -947 -3015 2180 C +ATOM 2954 OD1 ASP C 166 -3.964 20.375 1.163 1.00 60.59 O +ANISOU 2954 OD1 ASP C 166 9672 8518 4829 -1033 -2901 1956 O +ATOM 2955 OD2 ASP C 166 -5.877 21.395 1.550 1.00 62.00 O +ANISOU 2955 OD2 ASP C 166 9538 8613 5403 -900 -3223 2243 O +ATOM 2956 N LEU C 167 -1.951 21.852 3.646 1.00 51.77 N +ANISOU 2956 N LEU C 167 8379 7100 4190 -906 -2194 1911 N +ATOM 2957 CA LEU C 167 -2.048 21.464 5.075 1.00 48.52 C +ANISOU 2957 CA LEU C 167 7749 6611 4073 -868 -2079 1767 C +ATOM 2958 C LEU C 167 -2.145 22.673 6.005 1.00 46.86 C +ANISOU 2958 C LEU C 167 7402 6254 4145 -770 -1969 1873 C +ATOM 2959 O LEU C 167 -2.963 22.650 6.921 1.00 45.84 O +ANISOU 2959 O LEU C 167 7070 6066 4280 -704 -2007 1857 O +ATOM 2960 CB LEU C 167 -0.833 20.612 5.447 1.00 47.16 C +ANISOU 2960 CB LEU C 167 7639 6469 3810 -930 -1850 1552 C +ATOM 2961 CG LEU C 167 -0.720 20.087 6.884 1.00 44.76 C +ANISOU 2961 CG LEU C 167 7145 6110 3751 -899 -1713 1398 C +ATOM 2962 CD1 LEU C 167 -1.594 18.861 7.077 1.00 45.02 C +ANISOU 2962 CD1 LEU C 167 7069 6188 3846 -920 -1859 1291 C +ATOM 2963 CD2 LEU C 167 0.730 19.764 7.215 1.00 43.25 C +ANISOU 2963 CD2 LEU C 167 7025 5926 3481 -939 -1459 1259 C +ATOM 2964 N LEU C 168 -1.327 23.699 5.774 1.00 46.73 N +ANISOU 2964 N LEU C 168 7498 6175 4082 -764 -1825 1972 N +ATOM 2965 CA LEU C 168 -1.244 24.868 6.676 1.00 45.86 C +ANISOU 2965 CA LEU C 168 7280 5905 4240 -685 -1689 2038 C +ATOM 2966 C LEU C 168 -1.993 26.099 6.165 1.00 48.18 C +ANISOU 2966 C LEU C 168 7572 6107 4626 -608 -1813 2297 C +ATOM 2967 O LEU C 168 -1.800 27.186 6.740 1.00 47.61 O +ANISOU 2967 O LEU C 168 7449 5881 4758 -550 -1683 2361 O +ATOM 2968 CB LEU C 168 0.226 25.210 6.915 1.00 44.78 C +ANISOU 2968 CB LEU C 168 7238 5727 4049 -736 -1426 1961 C +ATOM 2969 CG LEU C 168 1.052 24.103 7.568 1.00 42.75 C +ANISOU 2969 CG LEU C 168 6955 5540 3746 -793 -1284 1720 C +ATOM 2970 CD1 LEU C 168 2.512 24.523 7.684 1.00 42.23 C +ANISOU 2970 CD1 LEU C 168 6970 5438 3635 -846 -1044 1670 C +ATOM 2971 CD2 LEU C 168 0.483 23.744 8.933 1.00 40.88 C +ANISOU 2971 CD2 LEU C 168 6510 5265 3757 -733 -1274 1600 C +ATOM 2972 N ASP C 169 -2.844 25.929 5.144 1.00 50.49 N +ANISOU 2972 N ASP C 169 7911 6486 4785 -606 -2065 2438 N +ATOM 2973 CA ASP C 169 -3.655 27.022 4.551 1.00 52.87 C +ANISOU 2973 CA ASP C 169 8204 6717 5165 -524 -2225 2716 C +ATOM 2974 C ASP C 169 -4.378 27.824 5.631 1.00 52.31 C +ANISOU 2974 C ASP C 169 7910 6472 5491 -402 -2185 2765 C +ATOM 2975 O ASP C 169 -4.270 29.044 5.647 1.00 53.78 O +ANISOU 2975 O ASP C 169 8110 6510 5813 -337 -2107 2923 O +ATOM 2976 CB ASP C 169 -4.683 26.474 3.547 1.00 55.39 C +ANISOU 2976 CB ASP C 169 8541 7177 5327 -535 -2550 2820 C +ATOM 2977 CG ASP C 169 -4.130 26.267 2.138 1.00 57.31 C +ANISOU 2977 CG ASP C 169 9055 7563 5154 -623 -2623 2890 C +ATOM 2978 OD1 ASP C 169 -2.892 26.320 1.942 1.00 56.44 O +ANISOU 2978 OD1 ASP C 169 9117 7460 4867 -687 -2400 2827 O +ATOM 2979 OD2 ASP C 169 -4.957 26.065 1.223 1.00 59.95 O +ANISOU 2979 OD2 ASP C 169 9428 8008 5340 -628 -2907 3012 O +ATOM 2980 N ASN C 170 -5.083 27.145 6.527 1.00 51.00 N +ANISOU 2980 N ASN C 170 7546 6316 5514 -370 -2220 2629 N +ATOM 2981 CA ASN C 170 -5.828 27.804 7.617 1.00 50.73 C +ANISOU 2981 CA ASN C 170 7295 6127 5854 -248 -2162 2652 C +ATOM 2982 C ASN C 170 -5.006 27.869 8.921 1.00 48.07 C +ANISOU 2982 C ASN C 170 6918 5705 5641 -250 -1876 2442 C +ATOM 2983 O ASN C 170 -5.604 27.990 10.001 1.00 47.80 O +ANISOU 2983 O ASN C 170 6701 5587 5871 -167 -1811 2380 O +ATOM 2984 CB ASN C 170 -7.176 27.100 7.836 1.00 51.38 C +ANISOU 2984 CB ASN C 170 7168 6265 6089 -203 -2362 2653 C +ATOM 2985 CG ASN C 170 -8.001 26.955 6.556 1.00 54.48 C +ANISOU 2985 CG ASN C 170 7587 6761 6349 -215 -2682 2844 C +ATOM 2986 OD1 ASN C 170 -8.810 26.035 6.437 1.00 55.16 O +ANISOU 2986 OD1 ASN C 170 7562 6949 6445 -242 -2871 2801 O +ATOM 2987 ND2 ASN C 170 -7.816 27.852 5.594 1.00 56.34 N +ANISOU 2987 ND2 ASN C 170 7969 6972 6462 -197 -2752 3060 N +ATOM 2988 N HIS C 171 -3.672 27.817 8.840 1.00 46.34 N +ANISOU 2988 N HIS C 171 6860 5509 5239 -340 -1707 2339 N +ATOM 2989 CA HIS C 171 -2.798 27.870 10.035 1.00 44.05 C +ANISOU 2989 CA HIS C 171 6537 5156 5043 -354 -1459 2140 C +ATOM 2990 C HIS C 171 -1.559 28.723 9.794 1.00 43.65 C +ANISOU 2990 C HIS C 171 6636 5024 4923 -407 -1289 2160 C +ATOM 2991 O HIS C 171 -0.438 28.213 9.849 1.00 42.38 O +ANISOU 2991 O HIS C 171 6561 4936 4605 -500 -1164 2022 O +ATOM 2992 CB HIS C 171 -2.401 26.458 10.473 1.00 42.06 C +ANISOU 2992 CB HIS C 171 6266 5049 4663 -426 -1423 1923 C +ATOM 2993 CG HIS C 171 -3.568 25.589 10.790 1.00 42.10 C +ANISOU 2993 CG HIS C 171 6113 5118 4764 -386 -1566 1894 C +ATOM 2994 ND1 HIS C 171 -4.360 25.794 11.900 1.00 41.80 N +ANISOU 2994 ND1 HIS C 171 5885 4999 4996 -289 -1522 1865 N +ATOM 2995 CD2 HIS C 171 -4.098 24.533 10.133 1.00 42.65 C +ANISOU 2995 CD2 HIS C 171 6181 5315 4706 -434 -1747 1891 C +ATOM 2996 CE1 HIS C 171 -5.319 24.886 11.922 1.00 42.10 C +ANISOU 2996 CE1 HIS C 171 5799 5114 5082 -280 -1663 1857 C +ATOM 2997 NE2 HIS C 171 -5.183 24.108 10.856 1.00 42.54 N +ANISOU 2997 NE2 HIS C 171 5964 5292 4905 -372 -1811 1868 N +ATOM 2998 N PRO C 172 -1.740 30.033 9.528 1.00 45.12 N +ANISOU 2998 N PRO C 172 6844 5049 5249 -349 -1276 2341 N +ATOM 2999 CA PRO C 172 -0.605 30.931 9.296 1.00 45.32 C +ANISOU 2999 CA PRO C 172 6999 4970 5250 -405 -1107 2379 C +ATOM 3000 C PRO C 172 0.377 31.026 10.473 1.00 43.22 C +ANISOU 3000 C PRO C 172 6692 4643 5085 -449 -884 2149 C +ATOM 3001 O PRO C 172 1.573 31.201 10.245 1.00 42.68 O +ANISOU 3001 O PRO C 172 6728 4570 4915 -543 -750 2111 O +ATOM 3002 CB PRO C 172 -1.274 32.292 9.027 1.00 47.61 C +ANISOU 3002 CB PRO C 172 7270 5065 5754 -306 -1145 2612 C +ATOM 3003 CG PRO C 172 -2.657 32.171 9.581 1.00 47.74 C +ANISOU 3003 CG PRO C 172 7102 5058 5979 -185 -1273 2627 C +ATOM 3004 CD PRO C 172 -3.029 30.733 9.365 1.00 46.80 C +ANISOU 3004 CD PRO C 172 6953 5161 5666 -227 -1421 2538 C +ATOM 3005 N ARG C 173 -0.115 30.897 11.705 1.00 41.82 N +ANISOU 3005 N ARG C 173 6363 4428 5097 -384 -848 2000 N +ATOM 3006 CA ARG C 173 0.775 30.945 12.881 1.00 40.07 C +ANISOU 3006 CA ARG C 173 6105 4171 4948 -424 -662 1773 C +ATOM 3007 C ARG C 173 1.764 29.767 12.871 1.00 37.54 C +ANISOU 3007 C ARG C 173 5832 4035 4396 -530 -620 1620 C +ATOM 3008 O ARG C 173 2.915 29.938 13.283 1.00 36.72 O +ANISOU 3008 O ARG C 173 5757 3913 4280 -605 -475 1499 O +ATOM 3009 CB ARG C 173 -0.034 31.002 14.169 1.00 39.99 C +ANISOU 3009 CB ARG C 173 5939 4103 5152 -324 -634 1654 C +ATOM 3010 CG ARG C 173 -0.819 32.295 14.348 1.00 42.47 C +ANISOU 3010 CG ARG C 173 6201 4197 5736 -216 -619 1770 C +ATOM 3011 CD ARG C 173 -1.498 32.435 15.702 1.00 42.61 C +ANISOU 3011 CD ARG C 173 6078 4146 5964 -116 -541 1626 C +ATOM 3012 NE ARG C 173 -2.233 31.243 16.120 1.00 42.08 N +ANISOU 3012 NE ARG C 173 5901 4241 5846 -79 -616 1562 N +ATOM 3013 CZ ARG C 173 -3.005 31.159 17.208 1.00 42.49 C +ANISOU 3013 CZ ARG C 173 5820 4268 6056 16 -558 1466 C +ATOM 3014 NH1 ARG C 173 -3.182 32.210 18.005 1.00 43.50 N +ANISOU 3014 NH1 ARG C 173 5914 4213 6399 92 -425 1406 N +ATOM 3015 NH2 ARG C 173 -3.605 30.010 17.499 1.00 41.49 N +ANISOU 3015 NH2 ARG C 173 5595 4291 5876 34 -621 1427 N +ATOM 3016 N LEU C 174 1.346 28.613 12.361 1.00 36.44 N +ANISOU 3016 N LEU C 174 5697 4058 4089 -539 -746 1629 N +ATOM 3017 CA LEU C 174 2.246 27.454 12.212 1.00 34.70 C +ANISOU 3017 CA LEU C 174 5529 3998 3655 -631 -705 1500 C +ATOM 3018 C LEU C 174 3.220 27.650 11.051 1.00 35.08 C +ANISOU 3018 C LEU C 174 5744 4071 3514 -721 -656 1587 C +ATOM 3019 O LEU C 174 4.334 27.121 11.094 1.00 33.84 O +ANISOU 3019 O LEU C 174 5625 3987 3244 -800 -541 1471 O +ATOM 3020 CB LEU C 174 1.431 26.180 11.999 1.00 34.17 C +ANISOU 3020 CB LEU C 174 5420 4072 3491 -615 -853 1477 C +ATOM 3021 CG LEU C 174 0.569 25.716 13.168 1.00 33.35 C +ANISOU 3021 CG LEU C 174 5145 3971 3553 -538 -874 1381 C +ATOM 3022 CD1 LEU C 174 -0.154 24.436 12.775 1.00 33.01 C +ANISOU 3022 CD1 LEU C 174 5069 4055 3416 -547 -1021 1373 C +ATOM 3023 CD2 LEU C 174 1.399 25.497 14.428 1.00 31.70 C +ANISOU 3023 CD2 LEU C 174 4879 3772 3391 -552 -708 1189 C +ATOM 3024 N VAL C 175 2.791 28.376 10.024 1.00 36.73 N +ANISOU 3024 N VAL C 175 6043 4223 3688 -704 -738 1798 N +ATOM 3025 CA VAL C 175 3.670 28.757 8.899 1.00 37.73 C +ANISOU 3025 CA VAL C 175 6340 4356 3640 -782 -669 1917 C +ATOM 3026 C VAL C 175 4.714 29.756 9.387 1.00 37.45 C +ANISOU 3026 C VAL C 175 6300 4176 3752 -827 -470 1888 C +ATOM 3027 O VAL C 175 5.885 29.620 9.033 1.00 37.52 O +ANISOU 3027 O VAL C 175 6386 4225 3644 -919 -335 1851 O +ATOM 3028 CB VAL C 175 2.862 29.306 7.710 1.00 40.19 C +ANISOU 3028 CB VAL C 175 6750 4648 3871 -742 -823 2176 C +ATOM 3029 CG1 VAL C 175 3.766 29.892 6.623 1.00 41.92 C +ANISOU 3029 CG1 VAL C 175 7150 4850 3925 -814 -722 2328 C +ATOM 3030 CG2 VAL C 175 1.985 28.204 7.141 1.00 40.35 C +ANISOU 3030 CG2 VAL C 175 6783 4834 3713 -729 -1032 2178 C +ATOM 3031 N THR C 176 4.298 30.737 10.182 1.00 37.30 N +ANISOU 3031 N THR C 176 6188 3985 3996 -765 -446 1895 N +ATOM 3032 CA THR C 176 5.224 31.708 10.785 1.00 37.25 C +ANISOU 3032 CA THR C 176 6164 3822 4166 -814 -269 1833 C +ATOM 3033 C THR C 176 6.320 30.974 11.550 1.00 35.12 C +ANISOU 3033 C THR C 176 5841 3651 3850 -895 -155 1597 C +ATOM 3034 O THR C 176 7.503 31.299 11.390 1.00 35.04 O +ANISOU 3034 O THR C 176 5869 3609 3833 -991 -15 1575 O +ATOM 3035 CB THR C 176 4.479 32.681 11.708 1.00 37.79 C +ANISOU 3035 CB THR C 176 6131 3700 4527 -725 -269 1818 C +ATOM 3036 OG1 THR C 176 3.498 33.373 10.929 1.00 39.83 O +ANISOU 3036 OG1 THR C 176 6428 3861 4845 -642 -377 2063 O +ATOM 3037 CG2 THR C 176 5.413 33.689 12.355 1.00 38.23 C +ANISOU 3037 CG2 THR C 176 6171 3581 4772 -787 -98 1726 C +ATOM 3038 N LEU C 177 5.922 29.982 12.350 1.00 33.08 N +ANISOU 3038 N LEU C 177 5488 3511 3570 -854 -214 1439 N +ATOM 3039 CA LEU C 177 6.872 29.203 13.149 1.00 31.32 C +ANISOU 3039 CA LEU C 177 5201 3392 3305 -912 -127 1229 C +ATOM 3040 C LEU C 177 7.883 28.486 12.244 1.00 31.10 C +ANISOU 3040 C LEU C 177 5261 3488 3067 -1002 -65 1242 C +ATOM 3041 O LEU C 177 9.078 28.507 12.553 1.00 30.64 O +ANISOU 3041 O LEU C 177 5175 3436 3027 -1080 62 1144 O +ATOM 3042 CB LEU C 177 6.122 28.217 14.060 1.00 29.80 C +ANISOU 3042 CB LEU C 177 4902 3304 3114 -840 -209 1100 C +ATOM 3043 CG LEU C 177 6.994 27.242 14.853 1.00 28.26 C +ANISOU 3043 CG LEU C 177 4642 3238 2858 -882 -143 911 C +ATOM 3044 CD1 LEU C 177 8.031 27.962 15.705 1.00 28.45 C +ANISOU 3044 CD1 LEU C 177 4618 3189 3002 -939 -22 789 C +ATOM 3045 CD2 LEU C 177 6.131 26.341 15.727 1.00 27.04 C +ANISOU 3045 CD2 LEU C 177 4389 3168 2716 -802 -217 822 C +ATOM 3046 N ARG C 178 7.429 27.878 11.148 1.00 31.61 N +ANISOU 3046 N ARG C 178 5424 3646 2937 -992 -153 1354 N +ATOM 3047 CA ARG C 178 8.350 27.287 10.147 1.00 32.22 C +ANISOU 3047 CA ARG C 178 5614 3829 2799 -1072 -74 1375 C +ATOM 3048 C ARG C 178 9.335 28.335 9.609 1.00 33.81 C +ANISOU 3048 C ARG C 178 5885 3925 3033 -1148 79 1479 C +ATOM 3049 O ARG C 178 10.530 28.031 9.493 1.00 33.60 O +ANISOU 3049 O ARG C 178 5862 3949 2955 -1226 225 1412 O +ATOM 3050 CB ARG C 178 7.603 26.698 8.949 1.00 33.20 C +ANISOU 3050 CB ARG C 178 5865 4052 2698 -1052 -204 1492 C +ATOM 3051 CG ARG C 178 6.952 25.346 9.180 1.00 31.93 C +ANISOU 3051 CG ARG C 178 5657 4021 2451 -1017 -325 1375 C +ATOM 3052 CD ARG C 178 6.056 24.993 8.001 1.00 33.37 C +ANISOU 3052 CD ARG C 178 5962 4276 2439 -1003 -492 1498 C +ATOM 3053 NE ARG C 178 6.754 25.101 6.722 1.00 35.18 N +ANISOU 3053 NE ARG C 178 6377 4553 2437 -1068 -417 1596 N +ATOM 3054 CZ ARG C 178 7.626 24.216 6.231 1.00 35.27 C +ANISOU 3054 CZ ARG C 178 6471 4670 2259 -1128 -309 1498 C +ATOM 3055 NH1 ARG C 178 7.947 23.109 6.889 1.00 33.59 N +ANISOU 3055 NH1 ARG C 178 6169 4523 2069 -1133 -269 1304 N +ATOM 3056 NH2 ARG C 178 8.195 24.449 5.061 1.00 37.26 N +ANISOU 3056 NH2 ARG C 178 6899 4957 2299 -1179 -225 1605 N +ATOM 3057 N LYS C 179 8.838 29.531 9.283 1.00 35.44 N +ANISOU 3057 N LYS C 179 6138 3984 3344 -1123 53 1650 N +ATOM 3058 CA LYS C 179 9.688 30.619 8.735 1.00 37.57 C +ANISOU 3058 CA LYS C 179 6477 4126 3672 -1196 204 1779 C +ATOM 3059 C LYS C 179 10.730 31.048 9.780 1.00 37.04 C +ANISOU 3059 C LYS C 179 6284 3970 3818 -1266 348 1617 C +ATOM 3060 O LYS C 179 11.922 31.125 9.444 1.00 37.45 O +ANISOU 3060 O LYS C 179 6351 4027 3850 -1363 506 1615 O +ATOM 3061 CB LYS C 179 8.844 31.809 8.229 1.00 39.42 C +ANISOU 3061 CB LYS C 179 6777 4199 4000 -1141 136 2010 C +ATOM 3062 CG LYS C 179 7.867 31.468 7.105 1.00 40.54 C +ANISOU 3062 CG LYS C 179 7045 4438 3921 -1080 -26 2195 C +ATOM 3063 CD LYS C 179 7.670 32.585 6.076 1.00 43.49 C +ANISOU 3063 CD LYS C 179 7548 4692 4284 -1071 -21 2487 C +ATOM 3064 N LYS C 180 10.299 31.270 11.024 1.00 36.29 N +ANISOU 3064 N LYS C 180 6063 3808 3915 -1220 293 1476 N +ATOM 3065 CA LYS C 180 11.216 31.623 12.140 1.00 36.03 C +ANISOU 3065 CA LYS C 180 5909 3711 4069 -1286 394 1290 C +ATOM 3066 C LYS C 180 12.337 30.588 12.308 1.00 35.04 C +ANISOU 3066 C LYS C 180 5727 3751 3835 -1355 469 1150 C +ATOM 3067 O LYS C 180 13.473 30.966 12.547 1.00 35.43 O +ANISOU 3067 O LYS C 180 5718 3755 3988 -1452 590 1089 O +ATOM 3068 CB LYS C 180 10.470 31.756 13.476 1.00 35.10 C +ANISOU 3068 CB LYS C 180 5684 3546 4105 -1210 310 1137 C +ATOM 3069 CG LYS C 180 9.666 33.032 13.659 1.00 36.62 C +ANISOU 3069 CG LYS C 180 5888 3520 4504 -1155 290 1218 C +ATOM 3070 CD LYS C 180 9.520 33.421 15.125 1.00 36.24 C +ANISOU 3070 CD LYS C 180 5732 3392 4642 -1130 293 1009 C +ATOM 3071 N VAL C 181 12.030 29.299 12.213 1.00 33.96 N +ANISOU 3071 N VAL C 181 5594 3792 3514 -1307 398 1099 N +ATOM 3072 CA VAL C 181 13.081 28.263 12.337 1.00 33.33 C +ANISOU 3072 CA VAL C 181 5457 3860 3346 -1358 477 978 C +ATOM 3073 C VAL C 181 14.041 28.378 11.152 1.00 35.05 C +ANISOU 3073 C VAL C 181 5763 4084 3469 -1442 627 1093 C +ATOM 3074 O VAL C 181 15.260 28.435 11.358 1.00 35.38 O +ANISOU 3074 O VAL C 181 5724 4127 3590 -1524 759 1028 O +ATOM 3075 CB VAL C 181 12.490 26.846 12.447 1.00 31.67 C +ANISOU 3075 CB VAL C 181 5240 3814 2978 -1285 377 906 C +ATOM 3076 CG1 VAL C 181 13.553 25.772 12.237 1.00 31.28 C +ANISOU 3076 CG1 VAL C 181 5164 3898 2823 -1328 476 826 C +ATOM 3077 CG2 VAL C 181 11.817 26.668 13.798 1.00 30.21 C +ANISOU 3077 CG2 VAL C 181 4940 3635 2903 -1215 275 775 C +ATOM 3078 N GLN C 182 13.483 28.423 9.947 1.00 36.56 N +ANISOU 3078 N GLN C 182 6114 4283 3493 -1420 605 1265 N +ATOM 3079 CA GLN C 182 14.254 28.503 8.687 1.00 38.59 C +ANISOU 3079 CA GLN C 182 6492 4561 3607 -1487 755 1399 C +ATOM 3080 C GLN C 182 15.138 29.743 8.615 1.00 40.42 C +ANISOU 3080 C GLN C 182 6698 4635 4023 -1579 912 1482 C +ATOM 3081 O GLN C 182 16.162 29.694 7.922 1.00 41.92 O +ANISOU 3081 O GLN C 182 6921 4851 4155 -1654 1090 1535 O +ATOM 3082 CB GLN C 182 13.307 28.506 7.495 1.00 39.81 C +ANISOU 3082 CB GLN C 182 6836 4746 3544 -1439 664 1582 C +ATOM 3083 CG GLN C 182 12.664 27.155 7.260 1.00 38.74 C +ANISOU 3083 CG GLN C 182 6747 4778 3194 -1380 541 1501 C +ATOM 3084 CD GLN C 182 11.375 27.221 6.471 1.00 39.69 C +ANISOU 3084 CD GLN C 182 7003 4918 3159 -1318 361 1648 C +ATOM 3085 OE1 GLN C 182 10.863 28.296 6.153 1.00 40.98 O +ANISOU 3085 OE1 GLN C 182 7219 4968 3384 -1299 315 1825 O +ATOM 3086 NE2 GLN C 182 10.826 26.050 6.176 1.00 38.96 N +ANISOU 3086 NE2 GLN C 182 6957 4965 2880 -1284 249 1574 N +ATOM 3087 N ALA C 183 14.741 30.825 9.293 1.00 40.85 N +ANISOU 3087 N ALA C 183 6696 4520 4304 -1574 861 1493 N +ATOM 3088 CA ALA C 183 15.502 32.086 9.328 1.00 42.64 C +ANISOU 3088 CA ALA C 183 6888 4560 4753 -1668 998 1559 C +ATOM 3089 C ALA C 183 16.696 32.028 10.282 1.00 42.22 C +ANISOU 3089 C ALA C 183 6653 4505 4881 -1760 1088 1364 C +ATOM 3090 O ALA C 183 17.547 32.909 10.202 1.00 43.55 O +ANISOU 3090 O ALA C 183 6779 4538 5227 -1865 1224 1407 O +ATOM 3091 CB ALA C 183 14.594 33.248 9.682 1.00 43.42 C +ANISOU 3091 CB ALA C 183 7000 4460 5037 -1623 911 1631 C +ATOM 3092 N ILE C 184 16.773 31.040 11.175 1.00 40.28 N +ANISOU 3092 N ILE C 184 6297 4402 4606 -1727 1010 1163 N +ATOM 3093 CA ILE C 184 17.950 30.906 12.067 1.00 40.24 C +ANISOU 3093 CA ILE C 184 6111 4422 4755 -1811 1074 988 C +ATOM 3094 C ILE C 184 19.179 30.654 11.186 1.00 41.66 C +ANISOU 3094 C ILE C 184 6281 4651 4893 -1899 1269 1062 C +ATOM 3095 O ILE C 184 19.245 29.619 10.526 1.00 41.09 O +ANISOU 3095 O ILE C 184 6270 4729 4610 -1857 1307 1088 O +ATOM 3096 CB ILE C 184 17.777 29.802 13.140 1.00 38.05 C +ANISOU 3096 CB ILE C 184 5726 4305 4426 -1744 950 789 C +ATOM 3097 CG1 ILE C 184 16.655 30.173 14.116 1.00 37.00 C +ANISOU 3097 CG1 ILE C 184 5586 4110 4361 -1666 791 708 C +ATOM 3098 CG2 ILE C 184 19.077 29.595 13.915 1.00 38.10 C +ANISOU 3098 CG2 ILE C 184 5546 4362 4566 -1829 1008 639 C +ATOM 3099 CD1 ILE C 184 16.145 29.016 14.935 1.00 35.00 C +ANISOU 3099 CD1 ILE C 184 5277 4019 4002 -1573 670 575 C +ATOM 3100 N PRO C 185 20.164 31.589 11.163 1.00 43.80 N +ANISOU 3100 N PRO C 185 6474 4789 5377 -2023 1407 1093 N +ATOM 3101 CA PRO C 185 21.257 31.547 10.174 1.00 45.71 C +ANISOU 3101 CA PRO C 185 6719 5048 5599 -2108 1628 1209 C +ATOM 3102 C PRO C 185 21.925 30.175 9.985 1.00 45.04 C +ANISOU 3102 C PRO C 185 6577 5169 5365 -2083 1696 1134 C +ATOM 3103 O PRO C 185 22.084 29.728 8.854 1.00 45.75 O +ANISOU 3103 O PRO C 185 6789 5329 5263 -2069 1829 1254 O +ATOM 3104 CB PRO C 185 22.271 32.561 10.723 1.00 47.28 C +ANISOU 3104 CB PRO C 185 6753 5091 6120 -2251 1716 1162 C +ATOM 3105 CG PRO C 185 21.441 33.533 11.503 1.00 47.14 C +ANISOU 3105 CG PRO C 185 6748 4907 6255 -2238 1571 1111 C +ATOM 3106 CD PRO C 185 20.298 32.739 12.077 1.00 44.54 C +ANISOU 3106 CD PRO C 185 6467 4701 5753 -2095 1370 1010 C +ATOM 3107 N ALA C 186 22.278 29.512 11.082 1.00 43.97 N +ANISOU 3107 N ALA C 186 6267 5128 5310 -2070 1606 938 N +ATOM 3108 CA ALA C 186 22.932 28.192 11.030 1.00 43.48 C +ANISOU 3108 CA ALA C 186 6126 5245 5150 -2035 1666 861 C +ATOM 3109 C ALA C 186 22.018 27.144 10.375 1.00 42.51 C +ANISOU 3109 C ALA C 186 6179 5242 4730 -1915 1615 893 C +ATOM 3110 O ALA C 186 22.518 26.264 9.658 1.00 42.98 O +ANISOU 3110 O ALA C 186 6268 5403 4656 -1897 1747 908 O +ATOM 3111 CB ALA C 186 23.362 27.768 12.417 1.00 42.37 C +ANISOU 3111 CB ALA C 186 5768 5174 5156 -2034 1546 666 C +ATOM 3112 N VAL C 187 20.709 27.262 10.594 1.00 41.41 N +ANISOU 3112 N VAL C 187 6151 5081 4502 -1839 1434 898 N +ATOM 3113 CA VAL C 187 19.706 26.381 9.974 1.00 40.79 C +ANISOU 3113 CA VAL C 187 6237 5099 4161 -1738 1353 931 C +ATOM 3114 C VAL C 187 19.515 26.773 8.509 1.00 42.69 C +ANISOU 3114 C VAL C 187 6686 5307 4224 -1756 1459 1124 C +ATOM 3115 O VAL C 187 19.466 25.881 7.655 1.00 43.05 O +ANISOU 3115 O VAL C 187 6851 5463 4043 -1720 1513 1142 O +ATOM 3116 CB VAL C 187 18.362 26.391 10.742 1.00 39.17 C +ANISOU 3116 CB VAL C 187 6052 4881 3950 -1653 1123 879 C +ATOM 3117 CG1 VAL C 187 17.310 25.537 10.044 1.00 38.46 C +ANISOU 3117 CG1 VAL C 187 6119 4880 3613 -1565 1029 920 C +ATOM 3118 CG2 VAL C 187 18.549 25.904 12.175 1.00 37.54 C +ANISOU 3118 CG2 VAL C 187 5660 4730 3873 -1628 1029 695 C +ATOM 3119 N ALA C 188 19.374 28.066 8.236 1.00 44.26 N +ANISOU 3119 N ALA C 188 6938 5358 4518 -1806 1484 1263 N +ATOM 3120 CA ALA C 188 19.304 28.592 6.859 1.00 46.69 C +ANISOU 3120 CA ALA C 188 7442 5627 4669 -1830 1600 1481 C +ATOM 3121 C ALA C 188 20.459 28.045 6.023 1.00 48.30 C +ANISOU 3121 C ALA C 188 7665 5917 4770 -1881 1844 1505 C +ATOM 3122 O ALA C 188 20.230 27.535 4.916 1.00 48.80 O +ANISOU 3122 O ALA C 188 7917 6071 4552 -1849 1900 1590 O +ATOM 3123 CB ALA C 188 19.336 30.103 6.861 1.00 48.25 C +ANISOU 3123 CB ALA C 188 7640 5624 5068 -1895 1639 1621 C +ATOM 3124 N ASN C 189 21.669 28.132 6.579 1.00 49.00 N +ANISOU 3124 N ASN C 189 7554 5980 5084 -1958 1981 1423 N +ATOM 3125 CA ASN C 189 22.920 27.723 5.904 1.00 50.98 C +ANISOU 3125 CA ASN C 189 7769 6290 5311 -2013 2247 1445 C +ATOM 3126 C ASN C 189 22.910 26.231 5.587 1.00 50.20 C +ANISOU 3126 C ASN C 189 7721 6365 4986 -1931 2264 1337 C +ATOM 3127 O ASN C 189 23.418 25.830 4.521 1.00 51.40 O +ANISOU 3127 O ASN C 189 7986 6580 4961 -1938 2472 1403 O +ATOM 3128 CB ASN C 189 24.135 28.091 6.760 1.00 51.60 C +ANISOU 3128 CB ASN C 189 7576 6306 5723 -2108 2340 1360 C +ATOM 3129 CG ASN C 189 25.453 27.837 6.064 1.00 53.85 C +ANISOU 3129 CG ASN C 189 7794 6628 6038 -2170 2635 1408 C +ATOM 3130 OD1 ASN C 189 25.972 26.719 6.103 1.00 53.38 O +ANISOU 3130 OD1 ASN C 189 7659 6696 5927 -2126 2703 1299 O +ATOM 3131 ND2 ASN C 189 26.015 28.875 5.441 1.00 56.93 N +ANISOU 3131 ND2 ASN C 189 8202 6896 6530 -2271 2826 1577 N +ATOM 3132 N TRP C 190 22.340 25.433 6.494 1.00 47.89 N +ANISOU 3132 N TRP C 190 7353 6140 4701 -1855 2063 1174 N +ATOM 3133 CA TRP C 190 22.200 23.981 6.290 1.00 47.25 C +ANISOU 3133 CA TRP C 190 7318 6200 4432 -1773 2055 1060 C +ATOM 3134 C TRP C 190 21.152 23.656 5.217 1.00 47.65 C +ANISOU 3134 C TRP C 190 7645 6304 4155 -1720 1989 1134 C +ATOM 3135 O TRP C 190 21.413 22.774 4.381 1.00 48.32 O +ANISOU 3135 O TRP C 190 7843 6480 4034 -1697 2117 1105 O +ATOM 3136 CB TRP C 190 21.863 23.248 7.596 1.00 45.02 C +ANISOU 3136 CB TRP C 190 6875 5964 4267 -1709 1861 886 C +ATOM 3137 CG TRP C 190 21.493 21.835 7.311 1.00 44.30 C +ANISOU 3137 CG TRP C 190 6861 5985 3983 -1624 1834 792 C +ATOM 3138 CD1 TRP C 190 20.258 21.277 7.424 1.00 43.14 C +ANISOU 3138 CD1 TRP C 190 6816 5875 3698 -1551 1631 748 C +ATOM 3139 CD2 TRP C 190 22.343 20.828 6.737 1.00 45.37 C +ANISOU 3139 CD2 TRP C 190 6996 6196 4046 -1607 2033 735 C +ATOM 3140 NE1 TRP C 190 20.290 19.974 6.998 1.00 43.21 N +ANISOU 3140 NE1 TRP C 190 6886 5970 3560 -1499 1680 658 N +ATOM 3141 CE2 TRP C 190 21.556 19.668 6.577 1.00 44.40 C +ANISOU 3141 CE2 TRP C 190 6980 6143 3745 -1525 1930 644 C +ATOM 3142 CE3 TRP C 190 23.694 20.788 6.355 1.00 47.06 C +ANISOU 3142 CE3 TRP C 190 7116 6414 4348 -1651 2299 751 C +ATOM 3143 CZ2 TRP C 190 22.075 18.475 6.067 1.00 44.92 C +ANISOU 3143 CZ2 TRP C 190 7076 6274 3717 -1485 2082 554 C +ATOM 3144 CZ3 TRP C 190 24.212 19.600 5.849 1.00 47.59 C +ANISOU 3144 CZ3 TRP C 190 7205 6555 4321 -1601 2460 670 C +ATOM 3145 CH2 TRP C 190 23.406 18.461 5.711 1.00 46.67 C +ANISOU 3145 CH2 TRP C 190 7210 6497 4024 -1517 2352 567 C +ATOM 3146 N ILE C 191 19.996 24.326 5.272 1.00 47.40 N +ANISOU 3146 N ILE C 191 7710 6216 4082 -1700 1790 1215 N +ATOM 3147 CA ILE C 191 18.890 24.162 4.292 1.00 48.32 C +ANISOU 3147 CA ILE C 191 8075 6381 3902 -1654 1677 1305 C +ATOM 3148 C ILE C 191 19.377 24.463 2.872 1.00 51.27 C +ANISOU 3148 C ILE C 191 8647 6777 4056 -1699 1886 1462 C +ATOM 3149 O ILE C 191 19.075 23.700 1.954 1.00 52.25 O +ANISOU 3149 O ILE C 191 8959 7007 3884 -1669 1897 1450 O +ATOM 3150 CB ILE C 191 17.666 25.038 4.658 1.00 47.79 C +ANISOU 3150 CB ILE C 191 8035 6227 3894 -1626 1442 1396 C +ATOM 3151 CG1 ILE C 191 16.947 24.447 5.880 1.00 45.40 C +ANISOU 3151 CG1 ILE C 191 7591 5943 3715 -1560 1232 1233 C +ATOM 3152 CG2 ILE C 191 16.695 25.168 3.487 1.00 49.26 C +ANISOU 3152 CG2 ILE C 191 8470 6451 3794 -1597 1345 1548 C +ATOM 3153 CD1 ILE C 191 15.925 25.359 6.527 1.00 44.75 C +ANISOU 3153 CD1 ILE C 191 7473 5756 3773 -1529 1040 1292 C +ATOM 3154 N LYS C 192 20.106 25.560 2.705 1.00 52.94 N +ANISOU 3154 N LYS C 192 8821 6886 4408 -1773 2052 1603 N +ATOM 3155 CA LYS C 192 20.641 25.964 1.397 1.00 56.14 C +ANISOU 3155 CA LYS C 192 9406 7302 4623 -1820 2283 1781 C +ATOM 3156 C LYS C 192 21.695 24.960 0.913 1.00 57.35 C +ANISOU 3156 C LYS C 192 9557 7561 4672 -1828 2537 1677 C +ATOM 3157 O LYS C 192 21.701 24.643 -0.279 1.00 59.33 O +ANISOU 3157 O LYS C 192 10035 7898 4610 -1820 2659 1746 O +ATOM 3158 CB LYS C 192 21.216 27.384 1.463 1.00 57.26 C +ANISOU 3158 CB LYS C 192 9471 7282 5000 -1906 2412 1955 C +ATOM 3159 N ARG C 193 22.537 24.438 1.813 1.00 56.40 N +ANISOU 3159 N ARG C 193 9190 7440 4798 -1836 2608 1513 N +ATOM 3160 CA ARG C 193 23.699 23.608 1.409 1.00 57.67 C +ANISOU 3160 CA ARG C 193 9303 7674 4933 -1841 2887 1433 C +ATOM 3161 C ARG C 193 23.391 22.101 1.355 1.00 56.93 C +ANISOU 3161 C ARG C 193 9267 7700 4662 -1755 2831 1241 C +ATOM 3162 O ARG C 193 24.298 21.341 1.004 1.00 57.94 O +ANISOU 3162 O ARG C 193 9364 7881 4769 -1744 3067 1163 O +ATOM 3163 CB ARG C 193 24.937 23.937 2.273 1.00 57.55 C +ANISOU 3163 CB ARG C 193 8978 7587 5299 -1904 3028 1393 C +ATOM 3164 CG ARG C 193 25.317 22.955 3.380 1.00 55.66 C +ANISOU 3164 CG ARG C 193 8498 7394 5255 -1856 2955 1183 C +ATOM 3165 CD ARG C 193 26.479 23.496 4.199 1.00 56.04 C +ANISOU 3165 CD ARG C 193 8243 7372 5676 -1933 3054 1173 C +ATOM 3166 N ARG C 194 22.159 21.660 1.645 1.00 55.65 N +ANISOU 3166 N ARG C 194 9186 7571 4386 -1695 2546 1169 N +ATOM 3167 CA ARG C 194 21.872 20.204 1.753 1.00 54.86 C +ANISOU 3167 CA ARG C 194 9106 7558 4179 -1620 2482 973 C +ATOM 3168 C ARG C 194 21.391 19.582 0.442 1.00 56.55 C +ANISOU 3168 C ARG C 194 9623 7862 3999 -1599 2518 963 C +ATOM 3169 O ARG C 194 20.669 20.212 -0.329 1.00 57.05 O +ANISOU 3169 O ARG C 194 9898 7940 3837 -1619 2430 1103 O +ATOM 3170 CB ARG C 194 20.869 19.873 2.872 1.00 52.29 C +ANISOU 3170 CB ARG C 194 8674 7220 3974 -1569 2170 873 C +ATOM 3171 CG ARG C 194 19.527 20.589 2.789 1.00 52.12 C +ANISOU 3171 CG ARG C 194 8778 7172 3851 -1565 1910 979 C +ATOM 3172 CD ARG C 194 18.412 19.811 3.461 1.00 50.15 C +ANISOU 3172 CD ARG C 194 8499 6950 3605 -1500 1643 858 C +ATOM 3173 NE ARG C 194 17.141 20.533 3.395 1.00 50.18 N +ANISOU 3173 NE ARG C 194 8596 6924 3546 -1491 1403 969 N +ATOM 3174 CZ ARG C 194 16.256 20.673 4.389 1.00 48.65 C +ANISOU 3174 CZ ARG C 194 8285 6690 3510 -1453 1177 942 C +ATOM 3175 NH1 ARG C 194 16.458 20.135 5.589 1.00 46.91 N +ANISOU 3175 NH1 ARG C 194 7859 6462 3501 -1422 1144 807 N +ATOM 3176 NH2 ARG C 194 15.142 21.362 4.177 1.00 48.73 N +ANISOU 3176 NH2 ARG C 194 8383 6669 3462 -1439 986 1062 N +ATOM 3177 N PRO C 195 21.755 18.297 0.209 1.00 57.34 N +ANISOU 3177 N PRO C 195 9748 8023 4015 -1555 2634 790 N +ATOM 3178 CA PRO C 195 21.234 17.550 -0.934 1.00 59.24 C +ANISOU 3178 CA PRO C 195 10279 8350 3879 -1536 2640 726 C +ATOM 3179 C PRO C 195 19.721 17.710 -1.064 1.00 58.86 C +ANISOU 3179 C PRO C 195 10383 8326 3653 -1530 2299 762 C +ATOM 3180 O PRO C 195 19.016 17.584 -0.059 1.00 56.59 O +ANISOU 3180 O PRO C 195 9947 8002 3553 -1501 2056 710 O +ATOM 3181 CB PRO C 195 21.577 16.093 -0.602 1.00 58.53 C +ANISOU 3181 CB PRO C 195 10106 8276 3857 -1477 2709 494 C +ATOM 3182 CG PRO C 195 22.778 16.176 0.293 1.00 57.58 C +ANISOU 3182 CG PRO C 195 9681 8099 4097 -1471 2885 486 C +ATOM 3183 CD PRO C 195 22.675 17.484 1.031 1.00 56.24 C +ANISOU 3183 CD PRO C 195 9361 7867 4138 -1520 2758 644 C +ATOM 3184 N GLN C 196 19.257 18.000 -2.278 1.00 61.34 N +ANISOU 3184 N GLN C 196 10983 8708 3614 -1554 2287 859 N +ATOM 3185 CA GLN C 196 17.824 18.143 -2.569 1.00 61.63 C +ANISOU 3185 CA GLN C 196 11176 8783 3457 -1549 1958 908 C +ATOM 3186 C GLN C 196 17.249 16.765 -2.883 1.00 62.16 C +ANISOU 3186 C GLN C 196 11364 8920 3333 -1523 1849 687 C +ATOM 3187 O GLN C 196 17.417 16.279 -4.003 1.00 65.69 O +ANISOU 3187 O GLN C 196 12056 9451 3451 -1537 1969 629 O +ATOM 3188 CB GLN C 196 17.603 19.120 -3.726 1.00 64.25 C +ANISOU 3188 CB GLN C 196 11754 9162 3494 -1585 1977 1135 C +ATOM 3189 N THR C 197 16.612 16.146 -1.895 1.00 60.01 N +ANISOU 3189 N THR C 197 10923 8608 3270 -1489 1638 560 N +ATOM 3190 CA THR C 197 15.877 14.875 -2.052 1.00 60.28 C +ANISOU 3190 CA THR C 197 11042 8679 3180 -1473 1484 357 C +ATOM 3191 C THR C 197 14.397 15.157 -1.814 1.00 59.35 C +ANISOU 3191 C THR C 197 10927 8566 3055 -1473 1109 420 C +ATOM 3192 O THR C 197 14.069 16.222 -1.283 1.00 58.36 O +ANISOU 3192 O THR C 197 10688 8396 3088 -1468 999 594 O +ATOM 3193 CB THR C 197 16.423 13.795 -1.099 1.00 58.85 C +ANISOU 3193 CB THR C 197 10649 8436 3274 -1428 1581 163 C +ATOM 3194 OG1 THR C 197 16.280 14.207 0.270 1.00 55.65 O +ANISOU 3194 OG1 THR C 197 9965 7958 3219 -1401 1464 218 O +ATOM 3195 CG2 THR C 197 17.891 13.506 -1.392 1.00 60.08 C +ANISOU 3195 CG2 THR C 197 10789 8587 3452 -1419 1957 109 C +ATOM 3196 N LYS C 198 13.528 14.240 -2.223 1.00 60.47 N +ANISOU 3196 N LYS C 198 11192 8754 3027 -1482 922 280 N +ATOM 3197 CA LYS C 198 12.071 14.392 -2.027 1.00 60.53 C +ANISOU 3197 CA LYS C 198 11183 8770 3044 -1485 557 330 C +ATOM 3198 C LYS C 198 11.733 14.309 -0.535 1.00 57.42 C +ANISOU 3198 C LYS C 198 10487 8281 3047 -1440 450 308 C +ATOM 3199 O LYS C 198 11.036 15.193 -0.017 1.00 56.12 O +ANISOU 3199 O LYS C 198 10217 8085 3020 -1424 274 460 O +ATOM 3200 CB LYS C 198 11.295 13.320 -2.802 1.00 62.81 C +ANISOU 3200 CB LYS C 198 11658 9125 3080 -1519 389 157 C +ATOM 3201 CG LYS C 198 9.780 13.451 -2.703 1.00 63.17 C +ANISOU 3201 CG LYS C 198 11678 9189 3135 -1530 4 213 C +ATOM 3202 CD LYS C 198 9.032 12.445 -3.555 1.00 65.81 C +ANISOU 3202 CD LYS C 198 12202 9593 3207 -1583 -178 39 C +ATOM 3203 CE LYS C 198 7.528 12.578 -3.385 1.00 65.99 C +ANISOU 3203 CE LYS C 198 12153 9628 3289 -1596 -568 103 C +ATOM 3204 NZ LYS C 198 6.778 12.052 -4.555 1.00 69.46 N +ANISOU 3204 NZ LYS C 198 12836 10176 3378 -1666 -787 10 N +ATOM 3205 N LEU C 199 12.215 13.256 0.124 1.00 55.99 N +ANISOU 3205 N LEU C 199 10180 8054 3039 -1416 562 127 N +ATOM 3206 CA LEU C 199 11.934 12.994 1.548 1.00 53.05 C +ANISOU 3206 CA LEU C 199 9536 7604 3014 -1370 477 92 C +ATOM 3207 C LEU C 199 13.222 13.171 2.358 1.00 51.97 C +ANISOU 3207 C LEU C 199 9221 7420 3105 -1337 728 96 C +ATOM 3208 O LEU C 199 14.212 13.737 1.877 1.00 52.68 O +ANISOU 3208 O LEU C 199 9367 7526 3123 -1354 944 162 O +ATOM 3209 CB LEU C 199 11.357 11.582 1.721 1.00 52.46 C +ANISOU 3209 CB LEU C 199 9447 7509 2975 -1366 374 -103 C +ATOM 3210 CG LEU C 199 10.186 11.200 0.802 1.00 54.44 C +ANISOU 3210 CG LEU C 199 9883 7812 2988 -1417 130 -152 C +ATOM 3211 CD1 LEU C 199 9.740 9.766 1.056 1.00 54.05 C +ANISOU 3211 CD1 LEU C 199 9795 7713 3026 -1423 59 -360 C +ATOM 3212 CD2 LEU C 199 9.006 12.155 0.948 1.00 54.03 C +ANISOU 3212 CD2 LEU C 199 9787 7777 2963 -1419 -148 23 C +ATOM 3213 OXT LEU C 199 13.305 12.756 3.514 1.00 50.24 O +ANISOU 3213 OXT LEU C 199 8789 7149 3148 -1294 718 41 O +TER 3214 LEU C 199 +HETATM 3215 N1 GSH A 201 2.741 7.774 22.385 1.00 20.97 N +HETATM 3216 CA1 GSH A 201 1.632 8.195 23.248 1.00 20.54 C +HETATM 3217 C1 GSH A 201 1.977 7.901 24.702 1.00 18.81 C +HETATM 3218 O11 GSH A 201 2.862 7.051 24.955 1.00 18.15 O +HETATM 3219 O12 GSH A 201 1.401 8.565 25.585 1.00 17.39 O +HETATM 3220 CB1 GSH A 201 0.372 7.497 22.747 1.00 22.06 C +HETATM 3221 CG1 GSH A 201 -0.894 7.947 23.454 1.00 23.96 C +HETATM 3222 CD1 GSH A 201 -2.091 7.192 22.911 1.00 25.86 C +HETATM 3223 OE1 GSH A 201 -2.185 6.925 21.716 1.00 25.79 O +HETATM 3224 N2 GSH A 201 -3.008 6.843 23.816 1.00 27.34 N +HETATM 3225 CA2 GSH A 201 -4.249 6.162 23.497 1.00 28.42 C +HETATM 3226 C2 GSH A 201 -5.396 7.127 23.398 1.00 28.77 C +HETATM 3227 O2 GSH A 201 -5.474 8.033 24.215 1.00 27.01 O +HETATM 3228 CB2 GSH A 201 -4.577 5.147 24.578 1.00 28.75 C +HETATM 3229 SG2 GSH A 201 -3.366 3.807 24.693 1.00 28.84 S +HETATM 3230 N3 GSH A 201 -6.285 6.936 22.424 1.00 33.39 N +HETATM 3231 CA3 GSH A 201 -7.422 7.824 22.276 1.00 35.35 C +HETATM 3232 C3 GSH A 201 -8.006 7.865 20.878 1.00 38.87 C +HETATM 3233 O31 GSH A 201 -7.334 7.382 19.938 1.00 41.75 O +HETATM 3234 O32 GSH A 201 -9.133 8.399 20.754 1.00 42.90 O +HETATM 3235 C1 EDO A 202 -1.066 4.382 44.400 1.00 38.69 C +HETATM 3236 O1 EDO A 202 -2.199 5.188 44.700 1.00 38.55 O +HETATM 3237 C2 EDO A 202 0.159 4.852 45.147 1.00 38.77 C +HETATM 3238 O2 EDO A 202 0.024 6.162 45.701 1.00 38.24 O +HETATM 3239 C17 TJG A 203 -3.170 -1.356 25.442 1.00 34.76 C +HETATM 3240 C21 TJG A 203 1.365 -0.838 24.949 1.00 30.88 C +HETATM 3241 C22 TJG A 203 1.241 0.017 23.858 1.00 31.43 C +HETATM 3242 C24 TJG A 203 -1.144 -0.199 24.053 1.00 32.76 C +HETATM 3243 C26 TJG A 203 2.699 -1.252 25.524 1.00 29.85 C +HETATM 3244 C28 TJG A 203 3.849 -0.290 25.565 1.00 29.36 C +HETATM 3245 C01 TJG A 203 -11.466 2.618 23.000 1.00 46.82 C +HETATM 3246 C02 TJG A 203 -10.410 3.561 22.434 1.00 46.28 C +HETATM 3247 C03 TJG A 203 -10.668 4.984 22.902 1.00 45.84 C +HETATM 3248 O04 TJG A 203 -10.574 3.557 21.004 1.00 46.88 O +HETATM 3249 C05 TJG A 203 -8.966 3.093 22.758 1.00 44.19 C +HETATM 3250 C07 TJG A 203 -8.812 2.508 24.165 1.00 44.34 C +HETATM 3251 C08 TJG A 203 -7.363 2.150 24.484 1.00 43.19 C +HETATM 3252 C09 TJG A 203 -6.793 1.182 23.462 1.00 42.10 C +HETATM 3253 C11 TJG A 203 -6.950 1.730 22.056 1.00 43.35 C +HETATM 3254 C12 TJG A 203 -8.404 2.086 21.754 1.00 43.83 C +HETATM 3255 N13 TJG A 203 -5.390 0.890 23.749 1.00 39.70 N +HETATM 3256 C14 TJG A 203 -4.971 -0.340 24.080 1.00 38.62 C +HETATM 3257 O15 TJG A 203 -5.753 -1.281 24.183 1.00 39.86 O +HETATM 3258 C16 TJG A 203 -3.514 -0.525 24.377 1.00 35.53 C +HETATM 3259 N18 TJG A 203 -1.947 -1.644 25.835 1.00 33.15 N +HETATM 3260 C19 TJG A 203 -0.921 -1.065 25.143 1.00 32.52 C +HETATM 3261 N20 TJG A 203 0.331 -1.367 25.584 1.00 31.57 N +HETATM 3262 C23 TJG A 203 -0.008 0.341 23.408 1.00 32.06 C +HETATM 3263 C25 TJG A 203 -2.481 0.056 23.676 1.00 33.99 C +HETATM 3264 C27 TJG A 203 3.174 -0.674 26.828 1.00 29.17 C +HETATM 3265 N1 GSH C 201 12.293 5.111 15.779 1.00 40.09 N +HETATM 3266 CA1 GSH C 201 13.494 4.833 14.977 1.00 40.81 C +HETATM 3267 C1 GSH C 201 14.304 6.107 14.810 1.00 39.30 C +HETATM 3268 O11 GSH C 201 15.542 5.992 14.659 1.00 37.40 O +HETATM 3269 O12 GSH C 201 13.699 7.202 14.828 1.00 38.12 O +HETATM 3270 CB1 GSH C 201 13.084 4.261 13.622 1.00 42.23 C +HETATM 3271 CG1 GSH C 201 14.274 3.762 12.818 1.00 42.98 C +HETATM 3272 CD1 GSH C 201 13.821 3.207 11.488 1.00 45.16 C +HETATM 3273 OE1 GSH C 201 12.918 2.381 11.438 1.00 44.22 O +HETATM 3274 N2 GSH C 201 14.465 3.661 10.407 1.00 48.62 N +HETATM 3275 CA2 GSH C 201 14.240 3.145 9.068 1.00 50.27 C +HETATM 3276 C2 GSH C 201 15.089 1.923 8.800 1.00 51.57 C +HETATM 3277 O2 GSH C 201 16.245 1.895 9.209 1.00 51.97 O +HETATM 3278 CB2 GSH C 201 14.530 4.220 8.032 1.00 50.29 C +HETATM 3279 SG2 GSH C 201 13.398 5.629 8.149 1.00 50.09 S +HETATM 3280 N3 GSH C 201 14.519 0.907 8.152 1.00 55.40 N +HETATM 3281 CA3 GSH C 201 15.233 -0.326 7.898 1.00 57.65 C +HETATM 3282 C3 GSH C 201 14.348 -1.559 7.902 1.00 59.92 C +HETATM 3283 O31 GSH C 201 14.641 -2.478 7.109 1.00 62.90 O +HETATM 3284 O32 GSH C 201 13.402 -1.604 8.716 1.00 61.22 O +HETATM 3285 C17 TJG C 202 11.122 8.963 5.177 1.00 48.90 C +HETATM 3286 C21 TJG C 202 9.958 10.619 9.304 1.00 44.87 C +HETATM 3287 C22 TJG C 202 9.740 9.354 9.839 1.00 44.74 C +HETATM 3288 C24 TJG C 202 10.337 8.420 7.714 1.00 46.79 C +HETATM 3289 C26 TJG C 202 9.763 11.851 10.161 1.00 44.13 C +HETATM 3290 C28 TJG C 202 9.940 13.230 9.587 1.00 44.11 C +HETATM 3291 C01 TJG C 202 15.201 0.129 2.590 1.00 60.30 C +HETATM 3292 C02 TJG C 202 13.721 0.466 2.487 1.00 60.37 C +HETATM 3293 C03 TJG C 202 13.294 0.554 1.030 1.00 60.51 C +HETATM 3294 O04 TJG C 202 13.012 -0.638 3.078 1.00 61.29 O +HETATM 3295 C05 TJG C 202 13.342 1.734 3.295 1.00 60.39 C +HETATM 3296 C07 TJG C 202 14.114 2.997 2.887 1.00 60.53 C +HETATM 3297 C08 TJG C 202 13.780 4.186 3.793 1.00 59.64 C +HETATM 3298 C09 TJG C 202 12.283 4.462 3.842 1.00 58.04 C +HETATM 3299 C11 TJG C 202 11.512 3.207 4.208 1.00 59.15 C +HETATM 3300 C12 TJG C 202 11.847 2.053 3.270 1.00 59.74 C +HETATM 3301 N13 TJG C 202 11.977 5.537 4.793 1.00 55.54 N +HETATM 3302 C14 TJG C 202 11.214 6.590 4.471 1.00 51.64 C +HETATM 3303 O15 TJG C 202 10.741 6.728 3.347 1.00 51.27 O +HETATM 3304 C16 TJG C 202 10.968 7.624 5.526 1.00 50.23 C +HETATM 3305 N18 TJG C 202 10.933 9.997 5.968 1.00 47.64 N +HETATM 3306 C19 TJG C 202 10.537 9.735 7.248 1.00 45.70 C +HETATM 3307 N20 TJG C 202 10.349 10.825 8.047 1.00 44.83 N +HETATM 3308 C23 TJG C 202 9.929 8.258 9.056 1.00 45.47 C +HETATM 3309 C25 TJG C 202 10.562 7.357 6.812 1.00 48.16 C +HETATM 3310 C27 TJG C 202 10.938 12.702 10.552 1.00 43.76 C +HETATM 3311 O HOH A 301 12.833 15.492 31.123 1.00 25.12 O +HETATM 3312 O HOH A 302 -4.550 13.332 35.253 1.00 24.50 O +HETATM 3313 O HOH A 303 20.867 2.602 37.329 1.00 29.73 O +HETATM 3314 O HOH A 304 -0.393 -3.470 27.501 1.00 19.22 O +HETATM 3315 O HOH A 305 19.460 -0.978 33.038 1.00 23.22 O +HETATM 3316 O HOH A 306 15.393 10.584 33.154 1.00 25.84 O +HETATM 3317 O HOH A 307 -2.138 -1.359 36.523 1.00 15.86 O +HETATM 3318 O HOH A 308 19.115 10.516 24.933 1.00 18.99 O +HETATM 3319 O HOH A 309 3.961 -7.699 34.649 1.00 22.21 O +HETATM 3320 O HOH A 310 -4.446 5.484 35.659 1.00 17.27 O +HETATM 3321 O HOH A 311 6.340 1.749 46.867 1.00 31.32 O +HETATM 3322 O HOH A 312 2.109 2.325 41.094 1.00 13.18 O +HETATM 3323 O HOH A 313 3.328 4.845 45.530 1.00 41.85 O +HETATM 3324 O HOH A 314 -2.916 14.293 25.228 1.00 21.08 O +HETATM 3325 O HOH A 315 -0.140 10.845 26.320 1.00 14.31 O +HETATM 3326 O HOH A 316 5.952 9.155 24.925 1.00 19.71 O +HETATM 3327 O HOH A 317 2.146 -4.662 30.771 1.00 17.51 O +HETATM 3328 O HOH A 318 -2.556 -7.799 40.314 1.00 25.16 O +HETATM 3329 O HOH A 319 -0.435 13.012 24.362 1.00 21.74 O +HETATM 3330 O HOH A 320 -4.168 -2.923 35.309 1.00 21.03 O +HETATM 3331 O HOH A 321 -8.329 20.700 24.195 1.00 41.96 O +HETATM 3332 O HOH A 322 11.912 -1.824 17.183 1.00 23.97 O +HETATM 3333 O HOH A 323 -2.809 16.581 25.943 1.00 40.42 O +HETATM 3334 O HOH A 324 22.501 1.447 35.378 1.00 24.31 O +HETATM 3335 O HOH A 325 -0.728 1.739 17.713 1.00 39.13 O +HETATM 3336 O HOH A 326 12.680 -9.823 46.673 1.00 35.70 O +HETATM 3337 O HOH A 327 19.139 -16.146 26.891 1.00 33.21 O +HETATM 3338 O HOH A 328 1.625 -2.342 29.073 1.00 23.34 O +HETATM 3339 O HOH A 329 19.779 -11.700 32.581 1.00 33.50 O +HETATM 3340 O HOH A 330 3.765 1.644 29.952 1.00 9.47 O +HETATM 3341 O HOH A 331 23.902 3.664 33.949 1.00 32.15 O +HETATM 3342 O HOH A 332 -1.527 17.667 40.516 1.00 30.80 O +HETATM 3343 O HOH A 333 4.777 -0.364 46.012 1.00 25.73 O +HETATM 3344 O HOH A 334 4.168 3.477 27.539 1.00 9.85 O +HETATM 3345 O HOH A 335 -19.901 10.295 29.049 1.00 24.03 O +HETATM 3346 O HOH A 336 19.891 -2.573 40.393 1.00 35.30 O +HETATM 3347 O HOH A 337 -2.821 -6.260 35.236 1.00 14.38 O +HETATM 3348 O HOH A 338 -1.768 -7.782 37.481 1.00 21.06 O +HETATM 3349 O HOH A 339 8.114 6.488 20.997 1.00 33.63 O +HETATM 3350 O HOH A 340 3.401 -5.165 33.398 1.00 40.76 O +HETATM 3351 O HOH A 341 21.350 1.466 23.172 1.00 32.68 O +HETATM 3352 O HOH A 342 -7.319 -4.626 29.483 1.00 26.37 O +HETATM 3353 O HOH A 343 4.238 17.146 28.840 1.00 20.06 O +HETATM 3354 O HOH A 344 -10.157 6.163 39.646 1.00 38.25 O +HETATM 3355 O HOH A 345 5.205 11.249 47.810 1.00 32.84 O +HETATM 3356 O HOH A 346 -10.396 -4.713 37.000 1.00 33.76 O +HETATM 3357 O HOH A 347 25.077 -0.794 28.738 1.00 34.29 O +HETATM 3358 O HOH A 348 8.013 -14.374 34.318 1.00 48.85 O +HETATM 3359 O HOH A 349 -0.673 -9.990 33.593 1.00 39.84 O +HETATM 3360 O HOH A 350 3.915 -11.837 37.276 1.00 40.92 O +HETATM 3361 O HOH A 351 2.333 2.603 44.140 1.00 27.38 O +HETATM 3362 O HOH C 301 0.511 30.470 16.828 1.00 35.43 O +HETATM 3363 O HOH C 302 12.011 26.134 27.601 1.00 27.30 O +HETATM 3364 O HOH C 303 27.891 6.109 11.713 1.00 40.61 O +HETATM 3365 O HOH C 304 -6.449 22.021 10.188 1.00 31.44 O +HETATM 3366 O HOH C 305 24.163 25.367 27.578 1.00 30.16 O +HETATM 3367 O HOH C 306 10.251 25.967 21.760 1.00 15.03 O +HETATM 3368 O HOH C 307 17.577 1.458 16.376 1.00 31.42 O +HETATM 3369 O HOH C 308 11.907 10.556 21.984 1.00 35.79 O +HETATM 3370 O HOH C 309 15.095 27.186 24.614 1.00 25.17 O +HETATM 3371 O HOH C 310 3.649 31.839 14.960 1.00 32.99 O +HETATM 3372 O HOH C 311 28.598 12.141 26.742 1.00 32.13 O +HETATM 3373 O HOH C 312 10.906 29.732 28.974 1.00 35.01 O +HETATM 3374 O HOH C 313 2.003 32.372 17.421 1.00 26.90 O +HETATM 3375 O HOH C 314 24.074 19.522 9.249 1.00 30.89 O +HETATM 3376 O HOH C 315 10.851 14.499 29.543 1.00 11.19 O +HETATM 3377 O HOH C 316 14.048 7.666 18.494 1.00 29.33 O +HETATM 3378 O HOH C 317 12.907 22.091 5.550 1.00 42.76 O +HETATM 3379 O HOH C 318 11.154 12.882 5.526 1.00 53.53 O +HETATM 3380 O HOH C 319 12.471 14.393 7.601 1.00 36.16 O +HETATM 3381 O HOH C 320 16.460 17.198 0.899 1.00 40.38 O +HETATM 3382 O HOH C 321 27.534 25.343 11.636 1.00 41.03 O +HETATM 3383 O HOH C 322 11.968 16.925 6.224 1.00 40.36 O +HETATM 3384 O HOH C 323 8.831 8.323 19.239 1.00 39.46 O +HETATM 3385 O HOH C 324 17.204 28.292 22.715 1.00 27.15 O +HETATM 3386 O HOH C 325 14.386 15.474 28.199 1.00 37.45 O +HETATM 3387 O HOH C 326 0.357 11.906 17.355 1.00 33.00 O +HETATM 3388 O HOH C 327 24.031 10.572 7.192 1.00 36.30 O +HETATM 3389 O HOH C 328 17.960 4.123 14.540 1.00 26.42 O +HETATM 3390 O HOH C 329 0.309 10.752 20.094 1.00 29.43 O +HETATM 3391 O HOH C 330 12.852 17.262 33.074 1.00 27.88 O +HETATM 3392 O HOH C 331 15.268 31.504 20.454 1.00 29.37 O +HETATM 3393 O HOH C 332 19.768 16.370 4.401 1.00 35.82 O +HETATM 3394 O HOH C 333 12.352 27.818 25.441 1.00 24.09 O +HETATM 3395 O HOH C 334 -7.480 15.710 19.604 1.00 40.36 O +HETATM 3396 O HOH C 335 3.515 19.653 25.947 1.00 42.34 O +HETATM 3397 O HOH C 336 12.512 32.321 6.865 1.00 32.06 O +HETATM 3398 O HOH C 337 19.202 15.263 1.889 1.00 38.15 O +HETATM 3399 O HOH C 338 13.592 11.640 13.505 1.00 29.00 O +HETATM 3400 O HOH C 339 21.278 11.557 26.730 1.00 23.26 O +HETATM 3401 O HOH C 340 14.379 13.883 11.632 1.00 23.98 O +HETATM 3402 O HOH C 341 -0.114 13.116 21.468 1.00 23.86 O +HETATM 3403 O HOH C 342 9.242 34.835 22.910 1.00 49.90 O +HETATM 3404 O HOH C 343 13.468 19.507 6.752 1.00 44.39 O +HETATM 3405 O HOH C 344 10.468 22.520 36.317 1.00 24.83 O +HETATM 3406 O HOH C 345 5.500 26.244 26.878 1.00 41.08 O +HETATM 3407 O HOH C 346 13.821 34.276 20.711 1.00 36.53 O +HETATM 3408 O HOH C 347 3.053 25.287 26.818 1.00 51.99 O +HETATM 3409 O HOH C 348 21.993 4.474 21.793 1.00 24.03 O +HETATM 3410 O HOH C 349 30.210 19.015 9.105 1.00 44.06 O +HETATM 3411 O HOH C 350 5.829 24.726 32.277 1.00 36.51 O +HETATM 3412 O HOH C 351 28.279 18.021 6.655 1.00 38.69 O +CONECT 3215 3216 +CONECT 3216 3215 3217 3220 +CONECT 3217 3216 3218 3219 +CONECT 3218 3217 +CONECT 3219 3217 +CONECT 3220 3216 3221 +CONECT 3221 3220 3222 +CONECT 3222 3221 3223 3224 +CONECT 3223 3222 +CONECT 3224 3222 3225 +CONECT 3225 3224 3226 3228 +CONECT 3226 3225 3227 3230 +CONECT 3227 3226 +CONECT 3228 3225 3229 +CONECT 3229 3228 +CONECT 3230 3226 3231 +CONECT 3231 3230 3232 +CONECT 3232 3231 3233 3234 +CONECT 3233 3232 +CONECT 3234 3232 +CONECT 3235 3236 3237 +CONECT 3236 3235 +CONECT 3237 3235 3238 +CONECT 3238 3237 +CONECT 3239 3258 3259 +CONECT 3240 3241 3243 3261 +CONECT 3241 3240 3262 +CONECT 3242 3260 3262 3263 +CONECT 3243 3240 3244 3264 +CONECT 3244 3243 3264 +CONECT 3245 3246 +CONECT 3246 3245 3247 3248 3249 +CONECT 3247 3246 +CONECT 3248 3246 +CONECT 3249 3246 3250 3254 +CONECT 3250 3249 3251 +CONECT 3251 3250 3252 +CONECT 3252 3251 3253 3255 +CONECT 3253 3252 3254 +CONECT 3254 3249 3253 +CONECT 3255 3252 3256 +CONECT 3256 3255 3257 3258 +CONECT 3257 3256 +CONECT 3258 3239 3256 3263 +CONECT 3259 3239 3260 +CONECT 3260 3242 3259 3261 +CONECT 3261 3240 3260 +CONECT 3262 3241 3242 +CONECT 3263 3242 3258 +CONECT 3264 3243 3244 +CONECT 3265 3266 +CONECT 3266 3265 3267 3270 +CONECT 3267 3266 3268 3269 +CONECT 3268 3267 +CONECT 3269 3267 +CONECT 3270 3266 3271 +CONECT 3271 3270 3272 +CONECT 3272 3271 3273 3274 +CONECT 3273 3272 +CONECT 3274 3272 3275 +CONECT 3275 3274 3276 3278 +CONECT 3276 3275 3277 3280 +CONECT 3277 3276 +CONECT 3278 3275 3279 +CONECT 3279 3278 +CONECT 3280 3276 3281 +CONECT 3281 3280 3282 +CONECT 3282 3281 3283 3284 +CONECT 3283 3282 +CONECT 3284 3282 +CONECT 3285 3304 3305 +CONECT 3286 3287 3289 3307 +CONECT 3287 3286 3308 +CONECT 3288 3306 3308 3309 +CONECT 3289 3286 3290 3310 +CONECT 3290 3289 3310 +CONECT 3291 3292 +CONECT 3292 3291 3293 3294 3295 +CONECT 3293 3292 +CONECT 3294 3292 +CONECT 3295 3292 3296 3300 +CONECT 3296 3295 3297 +CONECT 3297 3296 3298 +CONECT 3298 3297 3299 3301 +CONECT 3299 3298 3300 +CONECT 3300 3295 3299 +CONECT 3301 3298 3302 +CONECT 3302 3301 3303 3304 +CONECT 3303 3302 +CONECT 3304 3285 3302 3309 +CONECT 3305 3285 3306 +CONECT 3306 3288 3305 3307 +CONECT 3307 3286 3306 +CONECT 3308 3287 3288 +CONECT 3309 3288 3304 +CONECT 3310 3289 3290 +MASTER 379 0 5 23 8 0 13 6 3392 2 96 34 +END diff --git a/dataset/pdb/small.pdb b/dataset/pdb/small.pdb new file mode 100644 index 000000000..32a7bd028 --- /dev/null +++ b/dataset/pdb/small.pdb @@ -0,0 +1,264 @@ +ATOM 1 N GLY A 41 -3.459 13.998 -0.979 1.00 0.00 N +ATOM 2 CA GLY A 41 -2.157 13.968 -0.291 1.00 0.00 C +ATOM 3 C GLY A 41 -2.259 13.095 0.944 1.00 0.00 C +ATOM 4 O GLY A 41 -2.192 13.587 2.068 1.00 0.00 O +ATOM 5 H1 GLY A 41 -3.373 14.477 -1.863 1.00 0.00 H +ATOM 6 H2 GLY A 41 -4.136 14.469 -0.394 1.00 0.00 H +ATOM 7 H3 GLY A 41 -3.765 13.049 -1.139 1.00 0.00 H +ATOM 8 HA2 GLY A 41 -1.402 13.552 -0.958 1.00 0.00 H +ATOM 9 HA3 GLY A 41 -1.873 14.981 -0.003 1.00 0.00 H +ATOM 10 N GLU A 42 -2.470 11.799 0.719 1.00 0.00 N +ATOM 11 CA GLU A 42 -2.813 10.817 1.749 1.00 0.00 C +ATOM 12 C GLU A 42 -2.404 9.392 1.328 1.00 0.00 C +ATOM 13 O GLU A 42 -1.866 9.184 0.236 1.00 0.00 O +ATOM 14 CB GLU A 42 -4.318 10.954 2.061 1.00 0.00 C +ATOM 15 CG GLU A 42 -5.262 10.659 0.879 1.00 0.00 C +ATOM 16 CD GLU A 42 -5.618 9.175 0.790 1.00 0.00 C +ATOM 17 OE1 GLU A 42 -6.447 8.739 1.615 1.00 0.00 O +ATOM 18 OE2 GLU A 42 -5.047 8.495 -0.089 1.00 0.00 O +ATOM 19 H GLU A 42 -2.409 11.463 -0.239 1.00 0.00 H +ATOM 20 HA GLU A 42 -2.262 11.066 2.659 1.00 0.00 H +ATOM 21 HB2 GLU A 42 -4.578 10.313 2.904 1.00 0.00 H +ATOM 22 HB3 GLU A 42 -4.503 11.978 2.385 1.00 0.00 H +ATOM 23 HG2 GLU A 42 -6.184 11.224 1.023 1.00 0.00 H +ATOM 24 HG3 GLU A 42 -4.819 10.996 -0.060 1.00 0.00 H +ATOM 25 N TRP A 43 -2.657 8.398 2.191 1.00 0.00 N +ATOM 26 CA TRP A 43 -2.275 7.004 1.948 1.00 0.00 C +ATOM 27 C TRP A 43 -3.489 6.084 1.865 1.00 0.00 C +ATOM 28 O TRP A 43 -4.412 6.185 2.666 1.00 0.00 O +ATOM 29 CB TRP A 43 -1.323 6.495 3.031 1.00 0.00 C +ATOM 30 CG TRP A 43 0.042 7.102 3.067 1.00 0.00 C +ATOM 31 CD1 TRP A 43 0.432 8.122 3.861 1.00 0.00 C +ATOM 32 CD2 TRP A 43 1.238 6.654 2.364 1.00 0.00 C +ATOM 33 NE1 TRP A 43 1.798 8.303 3.733 1.00 0.00 N +ATOM 34 CE2 TRP A 43 2.349 7.409 2.839 1.00 0.00 C +ATOM 35 CE3 TRP A 43 1.502 5.637 1.421 1.00 0.00 C +ATOM 36 CZ2 TRP A 43 3.660 7.172 2.396 1.00 0.00 C +ATOM 37 CZ3 TRP A 43 2.814 5.378 0.974 1.00 0.00 C +ATOM 38 CH2 TRP A 43 3.891 6.151 1.454 1.00 0.00 C +ATOM 39 H TRP A 43 -3.217 8.583 3.012 1.00 0.00 H +ATOM 40 HA TRP A 43 -1.748 6.939 0.998 1.00 0.00 H +ATOM 41 HB2 TRP A 43 -1.795 6.603 4.009 1.00 0.00 H +ATOM 42 HB3 TRP A 43 -1.178 5.428 2.867 1.00 0.00 H +ATOM 43 HD1 TRP A 43 -0.223 8.666 4.529 1.00 0.00 H +ATOM 44 HE1 TRP A 43 2.323 8.968 4.282 1.00 0.00 H +ATOM 45 HE3 TRP A 43 0.673 5.046 1.079 1.00 0.00 H +ATOM 46 HZ2 TRP A 43 4.475 7.775 2.764 1.00 0.00 H +ATOM 47 HZ3 TRP A 43 3.000 4.574 0.275 1.00 0.00 H +ATOM 48 HH2 TRP A 43 4.896 5.957 1.105 1.00 0.00 H +ATOM 49 N THR A 44 -3.442 5.171 0.891 1.00 0.00 N +ATOM 50 CA THR A 44 -4.479 4.180 0.575 1.00 0.00 C +ATOM 51 C THR A 44 -3.843 2.803 0.351 1.00 0.00 C +ATOM 52 O THR A 44 -2.703 2.678 -0.119 1.00 0.00 O +ATOM 53 CB THR A 44 -5.299 4.669 -0.626 1.00 0.00 C +ATOM 54 OG1 THR A 44 -5.999 5.835 -0.261 1.00 0.00 O +ATOM 55 CG2 THR A 44 -6.378 3.680 -1.060 1.00 0.00 C +ATOM 56 H THR A 44 -2.615 5.169 0.295 1.00 0.00 H +ATOM 57 HA THR A 44 -5.178 4.078 1.409 1.00 0.00 H +ATOM 58 HB THR A 44 -4.637 4.888 -1.464 1.00 0.00 H +ATOM 59 HG1 THR A 44 -5.381 6.571 -0.187 1.00 0.00 H +ATOM 60 HG21 THR A 44 -6.895 3.283 -0.186 1.00 0.00 H +ATOM 61 HG22 THR A 44 -7.107 4.197 -1.689 1.00 0.00 H +ATOM 62 HG23 THR A 44 -5.932 2.870 -1.633 1.00 0.00 H +ATOM 63 N TRP A 45 -4.533 1.768 0.833 1.00 0.00 N +ATOM 64 CA TRP A 45 -4.072 0.390 0.838 1.00 0.00 C +ATOM 65 C TRP A 45 -4.342 -0.326 -0.480 1.00 0.00 C +ATOM 66 O TRP A 45 -5.435 -0.224 -1.032 1.00 0.00 O +ATOM 67 CB TRP A 45 -4.788 -0.340 1.978 1.00 0.00 C +ATOM 68 CG TRP A 45 -4.488 -1.796 2.065 1.00 0.00 C +ATOM 69 CD1 TRP A 45 -5.294 -2.812 1.683 1.00 0.00 C +ATOM 70 CD2 TRP A 45 -3.272 -2.403 2.560 1.00 0.00 C +ATOM 71 NE1 TRP A 45 -4.668 -4.016 1.955 1.00 0.00 N +ATOM 72 CE2 TRP A 45 -3.425 -3.818 2.524 1.00 0.00 C +ATOM 73 CE3 TRP A 45 -2.066 -1.877 3.057 1.00 0.00 C +ATOM 74 CZ2 TRP A 45 -2.425 -4.683 2.991 1.00 0.00 C +ATOM 75 CZ3 TRP A 45 -1.042 -2.735 3.478 1.00 0.00 C +ATOM 76 CH2 TRP A 45 -1.225 -4.130 3.467 1.00 0.00 C +ATOM 77 H TRP A 45 -5.445 1.939 1.230 1.00 0.00 H +ATOM 78 HA TRP A 45 -2.995 0.383 0.984 1.00 0.00 H +ATOM 79 HB2 TRP A 45 -4.507 0.124 2.924 1.00 0.00 H +ATOM 80 HB3 TRP A 45 -5.863 -0.224 1.865 1.00 0.00 H +ATOM 81 HD1 TRP A 45 -6.273 -2.686 1.236 1.00 0.00 H +ATOM 82 HE1 TRP A 45 -5.085 -4.917 1.768 1.00 0.00 H +ATOM 83 HE3 TRP A 45 -1.932 -0.803 3.113 1.00 0.00 H +ATOM 84 HZ2 TRP A 45 -2.562 -5.753 2.948 1.00 0.00 H +ATOM 85 HZ3 TRP A 45 -0.128 -2.290 3.836 1.00 0.00 H +ATOM 86 HH2 TRP A 45 -0.435 -4.774 3.819 1.00 0.00 H +ATOM 87 N ASP A 46 -3.361 -1.112 -0.932 1.00 0.00 N +ATOM 88 CA ASP A 46 -3.380 -1.718 -2.256 1.00 0.00 C +ATOM 89 C ASP A 46 -3.056 -3.218 -2.194 1.00 0.00 C +ATOM 90 O ASP A 46 -1.903 -3.638 -2.287 1.00 0.00 O +ATOM 91 CB ASP A 46 -2.447 -0.886 -3.144 1.00 0.00 C +ATOM 92 CG ASP A 46 -2.439 -1.351 -4.597 1.00 0.00 C +ATOM 93 OD1 ASP A 46 -3.330 -0.897 -5.347 1.00 0.00 O +ATOM 94 OD2 ASP A 46 -1.542 -2.153 -4.935 1.00 0.00 O +ATOM 95 H ASP A 46 -2.486 -1.175 -0.414 1.00 0.00 H +ATOM 96 HA ASP A 46 -4.382 -1.630 -2.679 1.00 0.00 H +ATOM 97 HB2 ASP A 46 -2.795 0.147 -3.114 1.00 0.00 H +ATOM 98 HB3 ASP A 46 -1.438 -0.900 -2.733 1.00 0.00 H +ATOM 99 N ASP A 47 -4.105 -4.040 -2.056 1.00 0.00 N +ATOM 100 CA ASP A 47 -4.049 -5.507 -1.996 1.00 0.00 C +ATOM 101 C ASP A 47 -3.319 -6.156 -3.182 1.00 0.00 C +ATOM 102 O ASP A 47 -2.689 -7.197 -3.007 1.00 0.00 O +ATOM 103 CB ASP A 47 -5.479 -6.057 -1.911 1.00 0.00 C +ATOM 104 CG ASP A 47 -5.490 -7.579 -1.747 1.00 0.00 C +ATOM 105 OD1 ASP A 47 -5.162 -8.036 -0.630 1.00 0.00 O +ATOM 106 OD2 ASP A 47 -5.812 -8.258 -2.747 1.00 0.00 O +ATOM 107 H ASP A 47 -5.011 -3.609 -1.935 1.00 0.00 H +ATOM 108 HA ASP A 47 -3.517 -5.795 -1.087 1.00 0.00 H +ATOM 109 HB2 ASP A 47 -5.991 -5.607 -1.058 1.00 0.00 H +ATOM 110 HB3 ASP A 47 -6.021 -5.784 -2.819 1.00 0.00 H +ATOM 111 N ALA A 48 -3.342 -5.526 -4.363 1.00 0.00 N +ATOM 112 CA ALA A 48 -2.533 -5.934 -5.515 1.00 0.00 C +ATOM 113 C ALA A 48 -1.014 -5.916 -5.243 1.00 0.00 C +ATOM 114 O ALA A 48 -0.247 -6.444 -6.044 1.00 0.00 O +ATOM 115 CB ALA A 48 -2.876 -5.037 -6.711 1.00 0.00 C +ATOM 116 H ALA A 48 -3.899 -4.687 -4.435 1.00 0.00 H +ATOM 117 HA ALA A 48 -2.801 -6.960 -5.765 1.00 0.00 H +ATOM 118 HB1 ALA A 48 -2.392 -5.432 -7.605 1.00 0.00 H +ATOM 119 HB2 ALA A 48 -3.953 -5.009 -6.876 1.00 0.00 H +ATOM 120 HB3 ALA A 48 -2.510 -4.024 -6.536 1.00 0.00 H +ATOM 121 N THR A 49 -0.580 -5.298 -4.134 1.00 0.00 N +ATOM 122 CA THR A 49 0.801 -5.325 -3.618 1.00 0.00 C +ATOM 123 C THR A 49 0.933 -5.671 -2.131 1.00 0.00 C +ATOM 124 O THR A 49 2.033 -6.014 -1.704 1.00 0.00 O +ATOM 125 CB THR A 49 1.504 -3.983 -3.857 1.00 0.00 C +ATOM 126 OG1 THR A 49 0.776 -2.919 -3.281 1.00 0.00 O +ATOM 127 CG2 THR A 49 1.750 -3.712 -5.339 1.00 0.00 C +ATOM 128 H THR A 49 -1.292 -4.822 -3.591 1.00 0.00 H +ATOM 129 HA THR A 49 1.368 -6.096 -4.146 1.00 0.00 H +ATOM 130 HB THR A 49 2.480 -4.025 -3.378 1.00 0.00 H +ATOM 131 HG1 THR A 49 -0.153 -2.989 -3.536 1.00 0.00 H +ATOM 132 HG21 THR A 49 2.296 -4.551 -5.768 1.00 0.00 H +ATOM 133 HG22 THR A 49 0.808 -3.584 -5.871 1.00 0.00 H +ATOM 134 HG23 THR A 49 2.352 -2.809 -5.442 1.00 0.00 H +ATOM 135 N LYS A 50 -0.151 -5.608 -1.342 1.00 0.00 N +ATOM 136 CA LYS A 50 -0.168 -5.775 0.123 1.00 0.00 C +ATOM 137 C LYS A 50 0.701 -4.745 0.851 1.00 0.00 C +ATOM 138 O LYS A 50 1.329 -5.029 1.871 1.00 0.00 O +ATOM 139 CB LYS A 50 0.144 -7.223 0.539 1.00 0.00 C +ATOM 140 CG LYS A 50 -0.837 -8.217 -0.090 1.00 0.00 C +ATOM 141 CD LYS A 50 -0.641 -9.601 0.527 1.00 0.00 C +ATOM 142 CE LYS A 50 -1.607 -10.588 -0.122 1.00 0.00 C +ATOM 143 NZ LYS A 50 -1.679 -11.839 0.650 1.00 0.00 N +ATOM 144 H LYS A 50 -0.986 -5.224 -1.771 1.00 0.00 H +ATOM 145 HA LYS A 50 -1.183 -5.569 0.462 1.00 0.00 H +ATOM 146 HB2 LYS A 50 1.166 -7.484 0.260 1.00 0.00 H +ATOM 147 HB3 LYS A 50 0.061 -7.300 1.624 1.00 0.00 H +ATOM 148 HG2 LYS A 50 -1.857 -7.881 0.101 1.00 0.00 H +ATOM 149 HG3 LYS A 50 -0.669 -8.268 -1.168 1.00 0.00 H +ATOM 150 HD2 LYS A 50 0.385 -9.938 0.371 1.00 0.00 H +ATOM 151 HD3 LYS A 50 -0.843 -9.546 1.598 1.00 0.00 H +ATOM 152 HE2 LYS A 50 -2.602 -10.142 -0.163 1.00 0.00 H +ATOM 153 HE3 LYS A 50 -1.271 -10.802 -1.137 1.00 0.00 H +ATOM 154 HZ1 LYS A 50 -2.301 -12.485 0.188 1.00 0.00 H +ATOM 155 HZ2 LYS A 50 -0.757 -12.246 0.719 1.00 0.00 H +ATOM 156 HZ3 LYS A 50 -2.026 -11.636 1.577 1.00 0.00 H +ATOM 157 N THR A 51 0.663 -3.504 0.370 1.00 0.00 N +ATOM 158 CA THR A 51 1.336 -2.379 1.003 1.00 0.00 C +ATOM 159 C THR A 51 0.482 -1.115 0.856 1.00 0.00 C +ATOM 160 O THR A 51 -0.662 -1.149 0.377 1.00 0.00 O +ATOM 161 CB THR A 51 2.787 -2.254 0.498 1.00 0.00 C +ATOM 162 OG1 THR A 51 3.482 -1.269 1.235 1.00 0.00 O +ATOM 163 CG2 THR A 51 2.904 -1.970 -0.997 1.00 0.00 C +ATOM 164 H THR A 51 0.093 -3.315 -0.448 1.00 0.00 H +ATOM 165 HA THR A 51 1.433 -2.612 2.061 1.00 0.00 H +ATOM 166 HB THR A 51 3.290 -3.201 0.695 1.00 0.00 H +ATOM 167 HG1 THR A 51 4.414 -1.503 1.223 1.00 0.00 H +ATOM 168 HG21 THR A 51 2.728 -2.904 -1.527 1.00 0.00 H +ATOM 169 HG22 THR A 51 2.169 -1.231 -1.317 1.00 0.00 H +ATOM 170 HG23 THR A 51 3.904 -1.619 -1.243 1.00 0.00 H +ATOM 171 N TRP A 52 1.033 0.017 1.284 1.00 0.00 N +ATOM 172 CA TRP A 52 0.400 1.312 1.147 1.00 0.00 C +ATOM 173 C TRP A 52 0.904 2.032 -0.096 1.00 0.00 C +ATOM 174 O TRP A 52 2.047 1.886 -0.523 1.00 0.00 O +ATOM 175 CB TRP A 52 0.652 2.149 2.407 1.00 0.00 C +ATOM 176 CG TRP A 52 -0.105 1.659 3.598 1.00 0.00 C +ATOM 177 CD1 TRP A 52 0.374 0.891 4.603 1.00 0.00 C +ATOM 178 CD2 TRP A 52 -1.490 1.953 3.941 1.00 0.00 C +ATOM 179 NE1 TRP A 52 -0.647 0.627 5.502 1.00 0.00 N +ATOM 180 CE2 TRP A 52 -1.826 1.245 5.132 1.00 0.00 C +ATOM 181 CE3 TRP A 52 -2.479 2.783 3.380 1.00 0.00 C +ATOM 182 CZ2 TRP A 52 -3.117 1.288 5.680 1.00 0.00 C +ATOM 183 CZ3 TRP A 52 -3.754 2.895 3.964 1.00 0.00 C +ATOM 184 CH2 TRP A 52 -4.084 2.127 5.092 1.00 0.00 C +ATOM 185 H TRP A 52 2.014 -0.043 1.543 1.00 0.00 H +ATOM 186 HA TRP A 52 -0.672 1.164 1.026 1.00 0.00 H +ATOM 187 HB2 TRP A 52 1.720 2.212 2.638 1.00 0.00 H +ATOM 188 HB3 TRP A 52 0.313 3.165 2.217 1.00 0.00 H +ATOM 189 HD1 TRP A 52 1.393 0.526 4.665 1.00 0.00 H +ATOM 190 HE1 TRP A 52 -0.525 0.085 6.345 1.00 0.00 H +ATOM 191 HE3 TRP A 52 -2.224 3.361 2.507 1.00 0.00 H +ATOM 192 HZ2 TRP A 52 -3.362 0.690 6.546 1.00 0.00 H +ATOM 193 HZ3 TRP A 52 -4.481 3.582 3.551 1.00 0.00 H +ATOM 194 HH2 TRP A 52 -5.075 2.202 5.518 1.00 0.00 H +ATOM 195 N THR A 53 0.024 2.877 -0.624 1.00 0.00 N +ATOM 196 CA THR A 53 0.230 3.682 -1.817 1.00 0.00 C +ATOM 197 C THR A 53 -0.162 5.116 -1.518 1.00 0.00 C +ATOM 198 O THR A 53 -1.155 5.391 -0.835 1.00 0.00 O +ATOM 199 CB THR A 53 -0.556 3.147 -3.019 1.00 0.00 C +ATOM 200 OG1 THR A 53 -1.915 2.891 -2.723 1.00 0.00 O +ATOM 201 CG2 THR A 53 0.094 1.883 -3.583 1.00 0.00 C +ATOM 202 H THR A 53 -0.895 2.950 -0.198 1.00 0.00 H +ATOM 203 HA THR A 53 1.289 3.672 -2.072 1.00 0.00 H +ATOM 204 HB THR A 53 -0.524 3.908 -3.798 1.00 0.00 H +ATOM 205 HG1 THR A 53 -2.027 2.688 -1.778 1.00 0.00 H +ATOM 206 HG21 THR A 53 0.121 1.098 -2.828 1.00 0.00 H +ATOM 207 HG22 THR A 53 -0.475 1.537 -4.446 1.00 0.00 H +ATOM 208 HG23 THR A 53 1.112 2.107 -3.900 1.00 0.00 H +ATOM 209 N TRP A 54 0.699 6.025 -1.963 1.00 0.00 N +ATOM 210 CA TRP A 54 0.500 7.447 -1.826 1.00 0.00 C +ATOM 211 C TRP A 54 -0.387 7.968 -2.953 1.00 0.00 C +ATOM 212 O TRP A 54 -0.117 7.745 -4.132 1.00 0.00 O +ATOM 213 CB TRP A 54 1.868 8.133 -1.800 1.00 0.00 C +ATOM 214 CG TRP A 54 1.795 9.620 -1.788 1.00 0.00 C +ATOM 215 CD1 TRP A 54 2.062 10.460 -2.812 1.00 0.00 C +ATOM 216 CD2 TRP A 54 1.425 10.453 -0.664 1.00 0.00 C +ATOM 217 NE1 TRP A 54 1.853 11.763 -2.393 1.00 0.00 N +ATOM 218 CE2 TRP A 54 1.487 11.816 -1.060 1.00 0.00 C +ATOM 219 CE3 TRP A 54 1.066 10.168 0.663 1.00 0.00 C +ATOM 220 CZ2 TRP A 54 1.221 12.857 -0.158 1.00 0.00 C +ATOM 221 CZ3 TRP A 54 0.840 11.197 1.590 1.00 0.00 C +ATOM 222 CH2 TRP A 54 0.924 12.539 1.182 1.00 0.00 C +ATOM 223 H TRP A 54 1.501 5.725 -2.494 1.00 0.00 H +ATOM 224 HA TRP A 54 -0.031 7.630 -0.892 1.00 0.00 H +ATOM 225 HB2 TRP A 54 2.386 7.817 -0.893 1.00 0.00 H +ATOM 226 HB3 TRP A 54 2.470 7.817 -2.648 1.00 0.00 H +ATOM 227 HD1 TRP A 54 2.387 10.148 -3.798 1.00 0.00 H +ATOM 228 HE1 TRP A 54 1.996 12.565 -2.989 1.00 0.00 H +ATOM 229 HE3 TRP A 54 0.970 9.135 0.953 1.00 0.00 H +ATOM 230 HZ2 TRP A 54 1.269 13.887 -0.478 1.00 0.00 H +ATOM 231 HZ3 TRP A 54 0.600 10.945 2.612 1.00 0.00 H +ATOM 232 HH2 TRP A 54 0.743 13.323 1.904 1.00 0.00 H +ATOM 233 N THR A 55 -1.437 8.688 -2.565 1.00 0.00 N +ATOM 234 CA THR A 55 -2.363 9.375 -3.457 1.00 0.00 C +ATOM 235 C THR A 55 -1.997 10.850 -3.400 1.00 0.00 C +ATOM 236 O THR A 55 -2.276 11.523 -2.404 1.00 0.00 O +ATOM 237 CB THR A 55 -3.804 9.130 -2.995 1.00 0.00 C +ATOM 238 OG1 THR A 55 -4.094 7.755 -3.113 1.00 0.00 O +ATOM 239 CG2 THR A 55 -4.878 9.897 -3.768 1.00 0.00 C +ATOM 240 H THR A 55 -1.532 8.889 -1.568 1.00 0.00 H +ATOM 241 HA THR A 55 -2.256 9.010 -4.481 1.00 0.00 H +ATOM 242 HB THR A 55 -3.867 9.418 -1.951 1.00 0.00 H +ATOM 243 HG1 THR A 55 -3.461 7.276 -2.574 1.00 0.00 H +ATOM 244 HG21 THR A 55 -4.891 9.590 -4.814 1.00 0.00 H +ATOM 245 HG22 THR A 55 -5.848 9.681 -3.320 1.00 0.00 H +ATOM 246 HG23 THR A 55 -4.700 10.970 -3.703 1.00 0.00 H +ATOM 247 N GLU A 56 -1.306 11.332 -4.435 1.00 0.00 N +ATOM 248 CA GLU A 56 -0.977 12.749 -4.549 1.00 0.00 C +ATOM 249 C GLU A 56 -2.223 13.604 -4.851 1.00 0.00 C +ATOM 250 O GLU A 56 -3.264 13.114 -5.279 1.00 0.00 O +ATOM 251 CB GLU A 56 0.157 12.958 -5.566 1.00 0.00 C +ATOM 252 CG GLU A 56 -0.193 12.603 -7.019 1.00 0.00 C +ATOM 253 CD GLU A 56 1.024 12.800 -7.922 1.00 0.00 C +ATOM 254 OE1 GLU A 56 1.230 13.954 -8.360 1.00 0.00 O +ATOM 255 OE2 GLU A 56 1.741 11.799 -8.145 1.00 0.00 O +ATOM 256 H GLU A 56 -1.099 10.722 -5.214 1.00 0.00 H +ATOM 257 HA GLU A 56 -0.600 13.072 -3.579 1.00 0.00 H +ATOM 258 HB2 GLU A 56 0.469 14.002 -5.528 1.00 0.00 H +ATOM 259 HB3 GLU A 56 1.011 12.351 -5.259 1.00 0.00 H +ATOM 260 HG2 GLU A 56 -0.517 11.563 -7.078 1.00 0.00 H +ATOM 261 HG3 GLU A 56 -1.006 13.242 -7.367 1.00 0.00 H +HETATM 262 N NH2 A 57 -2.135 14.910 -4.631 1.00 0.00 N +HETATM 263 HN1 NH2 A 57 -1.284 15.328 -4.292 1.00 0.00 H +HETATM 264 HN2 NH2 A 57 -2.961 15.457 -4.808 1.00 0.00 H diff --git a/setup.py b/setup.py index ff7c5d520..84a625573 100644 --- a/setup.py +++ b/setup.py @@ -59,7 +59,7 @@ def cuda_extension(): return CUDAExtension( name='torchani.cuaev', pkg='torchani.cuaev', - sources=glob.glob('torchani/cuaev/*'), + sources=glob.glob('torchani/cuaev/*.cu'), include_dirs=maybe_download_cub(), extra_compile_args={'cxx': ['-std=c++14'], 'nvcc': nvcc_args}) diff --git a/tests/test_cuaev.py b/tests/test_cuaev.py index eabb8df1b..22c612431 100644 --- a/tests/test_cuaev.py +++ b/tests/test_cuaev.py @@ -1,14 +1,19 @@ +import os +import torch import torchani import unittest -import torch -import os +import pickle from torchani.testing import TestCase, make_tensor + +path = os.path.dirname(os.path.realpath(__file__)) + skipIfNoGPU = unittest.skipIf(not torch.cuda.is_available(), 'There is no device to run this test') +skipIfNoCUAEV = unittest.skipIf(not torchani.aev.has_cuaev, "only valid when cuaev is installed") -@unittest.skipIf(not torchani.aev.has_cuaev, "only valid when cuaev is installed") +@skipIfNoCUAEV class TestCUAEVNoGPU(TestCase): def testSimple(self): @@ -29,11 +34,65 @@ def testAEVComputer(self): self.assertIn("cuaev::cuComputeAEV", str(s.graph_for((species, coordinates)))) -@unittest.skipIf(not torchani.aev.has_cuaev, "only valid when cuaev is installed") @skipIfNoGPU +@skipIfNoCUAEV class TestCUAEV(TestCase): - def testHello(self): - pass + + def setUp(self): + self.tolerance = 5e-5 + self.device = 'cuda' + Rcr = 5.2000e+00 + Rca = 3.5000e+00 + EtaR = torch.tensor([1.6000000e+01], device=self.device) + ShfR = torch.tensor([9.0000000e-01, 1.1687500e+00, 1.4375000e+00, 1.7062500e+00, 1.9750000e+00, 2.2437500e+00, 2.5125000e+00, 2.7812500e+00, 3.0500000e+00, 3.3187500e+00, 3.5875000e+00, 3.8562500e+00, 4.1250000e+00, 4.3937500e+00, 4.6625000e+00, 4.9312500e+00], device=self.device) + Zeta = torch.tensor([3.2000000e+01], device=self.device) + ShfZ = torch.tensor([1.9634954e-01, 5.8904862e-01, 9.8174770e-01, 1.3744468e+00, 1.7671459e+00, 2.1598449e+00, 2.5525440e+00, 2.9452431e+00], device=self.device) + EtaA = torch.tensor([8.0000000e+00], device=self.device) + ShfA = torch.tensor([9.0000000e-01, 1.5500000e+00, 2.2000000e+00, 2.8500000e+00], device=self.device) + num_species = 4 + self.aev_computer = torchani.AEVComputer(Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species) + self.cuaev_computer = torchani.AEVComputer(Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species, use_cuda_extension=True) + + def testSimple(self): + coordinates = torch.tensor([ + [[0.03192167, 0.00638559, 0.01301679], + [-0.83140486, 0.39370209, -0.26395324], + [-0.66518241, -0.84461308, 0.20759389], + [0.45554739, 0.54289633, 0.81170881], + [0.66091919, -0.16799635, -0.91037834]], + [[-4.1862600, 0.0575700, -0.0381200], + [-3.1689400, 0.0523700, 0.0200000], + [-4.4978600, 0.8211300, 0.5604100], + [-4.4978700, -0.8000100, 0.4155600], + [0.00000000, -0.00000000, -0.00000000]] + ], requires_grad=True, device=self.device) + species = torch.tensor([[1, 0, 0, 0, 0], [2, 0, 0, 0, -1]], device=self.device) + + _, aev = self.aev_computer((species, coordinates)) + _, cu_aev = self.cuaev_computer((species, coordinates)) + self.assertEqual(cu_aev, aev) + + def testTripeptideMD(self): + for i in range(100): + datafile = os.path.join(path, 'test_data/tripeptide-md/{}.dat'.format(i)) + with open(datafile, 'rb') as f: + coordinates, species, _, _, _, _, _, _ = pickle.load(f) + coordinates = torch.from_numpy(coordinates).float().unsqueeze(0).to(self.device) + species = torch.from_numpy(species).unsqueeze(0).to(self.device) + _, aev = self.aev_computer((species, coordinates)) + _, cu_aev = self.cuaev_computer((species, coordinates)) + self.assertEqual(cu_aev, aev) + + def testNIST(self): + datafile = os.path.join(path, 'test_data/NIST/all') + with open(datafile, 'rb') as f: + data = pickle.load(f) + for coordinates, species, _, _, _, _ in data: + coordinates = torch.from_numpy(coordinates).to(torch.float).to(self.device) + species = torch.from_numpy(species).to(self.device) + _, aev = self.aev_computer((species, coordinates)) + _, cu_aev = self.cuaev_computer((species, coordinates)) + self.assertEqual(cu_aev, aev) if __name__ == '__main__': diff --git a/tools/aev-benchmark-size.py b/tools/aev-benchmark-size.py new file mode 100644 index 000000000..fe0602485 --- /dev/null +++ b/tools/aev-benchmark-size.py @@ -0,0 +1,96 @@ +import time +import torch +import torchani +import pynvml +import gc +import os +from ase.io import read +import argparse + + +def checkgpu(device=None): + i = device if device else torch.cuda.current_device() + real_i = int(os.environ['CUDA_VISIBLE_DEVICES'][0]) if 'CUDA_VISIBLE_DEVICES' in os.environ else i + pynvml.nvmlInit() + h = pynvml.nvmlDeviceGetHandleByIndex(real_i) + info = pynvml.nvmlDeviceGetMemoryInfo(h) + name = pynvml.nvmlDeviceGetName(h) + print(' GPU Memory Used (nvidia-smi): {:7.1f}MB / {:.1f}MB ({})'.format(info.used / 1024 / 1024, info.total / 1024 / 1024, name.decode())) + + +def alert(text): + print('\033[91m{}\33[0m'.format(text)) # red + + +def info(text): + print('\033[32m{}\33[0m'.format(text)) # green + + +def benchmark(speciesPositions, aev_comp, N, check_gpu_mem): + torch.cuda.empty_cache() + gc.collect() + torch.cuda.synchronize() + start = time.time() + + for i in range(N): + aev = aev_comp(speciesPositions).aevs + if i == 2 and check_gpu_mem: + checkgpu() + + torch.cuda.synchronize() + delta = time.time() - start + print(f' Duration: {delta:.2f} s') + print(f' Speed: {delta/N*1000:.2f} ms/it') + return aev, delta + + +def check_speedup_error(aev, aev_ref, speed, speed_ref): + speedUP = speed_ref / speed + if speedUP > 1: + info(f' Speed up: {speedUP:.2f} X\n') + else: + alert(f' Speed up (slower): {speedUP:.2f} X\n') + + aev_error = torch.max(torch.abs(aev - aev_ref)) + assert aev_error < 0.02, f' Error: {aev_error:.1e}\n' + + +if __name__ == "__main__": + + parser = argparse.ArgumentParser() + parser.add_argument('-c', '--check_gpu_mem', + dest='check_gpu_mem', + action='store_const', + const=1) + parser.set_defaults(check_gpu_mem=0) + parser = parser.parse_args() + path = os.path.dirname(os.path.realpath(__file__)) + + check_gpu_mem = parser.check_gpu_mem + device = torch.device('cuda') + files = ['small.pdb', '1hz5.pdb', '6W8H.pdb'] + + for file in files: + datafile = os.path.join(path, f'../dataset/pdb/{file}') + mol = read(datafile) + species = torch.tensor([mol.get_atomic_numbers()], device=device) + positions = torch.tensor([mol.get_positions()], dtype=torch.float32, requires_grad=False, device=device) + print(f'File: {file}, Molecule size: {species.shape[-1]}\n') + + nnp = torchani.models.ANI2x(periodic_table_index=True, model_index=None).to(device) + speciesPositions = nnp.species_converter((species, positions)) + aev_computer = nnp.aev_computer + + N = 500 + + print('Original TorchANI:') + aev_ref, delta_ref = benchmark(speciesPositions, aev_computer, N, check_gpu_mem) + print() + + print('CUaev:') + nnp.aev_computer.use_cuda_extension = True + cuaev_computer = nnp.aev_computer + aev, delta = benchmark(speciesPositions, cuaev_computer, N, check_gpu_mem) + check_speedup_error(aev, aev_ref, delta, delta_ref) + + print('-' * 70 + '\n') diff --git a/tools/training-aev-benchmark.py b/tools/training-aev-benchmark.py new file mode 100644 index 000000000..2409fd189 --- /dev/null +++ b/tools/training-aev-benchmark.py @@ -0,0 +1,260 @@ +import torch +import torchani +import time +import timeit +import argparse +import pkbar +import gc +import pynvml +import os +from torchani.units import hartree2kcalmol + + +def build_network(): + H_network = torch.nn.Sequential( + torch.nn.Linear(384, 160), + torch.nn.CELU(0.1), + torch.nn.Linear(160, 128), + torch.nn.CELU(0.1), + torch.nn.Linear(128, 96), + torch.nn.CELU(0.1), + torch.nn.Linear(96, 1) + ) + + C_network = torch.nn.Sequential( + torch.nn.Linear(384, 144), + torch.nn.CELU(0.1), + torch.nn.Linear(144, 112), + torch.nn.CELU(0.1), + torch.nn.Linear(112, 96), + torch.nn.CELU(0.1), + torch.nn.Linear(96, 1) + ) + + N_network = torch.nn.Sequential( + torch.nn.Linear(384, 128), + torch.nn.CELU(0.1), + torch.nn.Linear(128, 112), + torch.nn.CELU(0.1), + torch.nn.Linear(112, 96), + torch.nn.CELU(0.1), + torch.nn.Linear(96, 1) + ) + + O_network = torch.nn.Sequential( + torch.nn.Linear(384, 128), + torch.nn.CELU(0.1), + torch.nn.Linear(128, 112), + torch.nn.CELU(0.1), + torch.nn.Linear(112, 96), + torch.nn.CELU(0.1), + torch.nn.Linear(96, 1) + ) + return [H_network, C_network, N_network, O_network] + + +def checkgpu(device=None): + i = device if device else torch.cuda.current_device() + t = torch.cuda.get_device_properties(i).total_memory + c = torch.cuda.memory_reserved(i) + name = torch.cuda.get_device_properties(i).name + print(' GPU Memory Cached (pytorch) : {:7.1f}MB / {:.1f}MB ({})'.format(c / 1024 / 1024, t / 1024 / 1024, name)) + real_i = int(os.environ['CUDA_VISIBLE_DEVICES'][0]) if 'CUDA_VISIBLE_DEVICES' in os.environ else i + pynvml.nvmlInit() + h = pynvml.nvmlDeviceGetHandleByIndex(real_i) + info = pynvml.nvmlDeviceGetMemoryInfo(h) + name = pynvml.nvmlDeviceGetName(h) + print(' GPU Memory Used (nvidia-smi): {:7.1f}MB / {:.1f}MB ({})'.format(info.used / 1024 / 1024, info.total / 1024 / 1024, name.decode())) + + +def alert(text): + print('\033[91m{}\33[0m'.format(text)) # red + + +def sync_cuda(sync): + if sync: + torch.cuda.synchronize() + + +def benchmark(parser, dataset, use_cuda_extension, force_training=False): + synchronize = True if parser.synchronize else False + timers = {} + + def time_func(key, func): + timers[key] = 0 + + def wrapper(*args, **kwargs): + start = timeit.default_timer() + ret = func(*args, **kwargs) + if synchronize: + torch.cuda.synchronize() + end = timeit.default_timer() + timers[key] += end - start + return ret + + return wrapper + + Rcr = 5.2000e+00 + Rca = 3.5000e+00 + EtaR = torch.tensor([1.6000000e+01], device=parser.device) + ShfR = torch.tensor([9.0000000e-01, 1.1687500e+00, 1.4375000e+00, 1.7062500e+00, 1.9750000e+00, 2.2437500e+00, 2.5125000e+00, 2.7812500e+00, 3.0500000e+00, 3.3187500e+00, 3.5875000e+00, 3.8562500e+00, 4.1250000e+00, 4.3937500e+00, 4.6625000e+00, 4.9312500e+00], device=parser.device) + Zeta = torch.tensor([3.2000000e+01], device=parser.device) + ShfZ = torch.tensor([1.9634954e-01, 5.8904862e-01, 9.8174770e-01, 1.3744468e+00, 1.7671459e+00, 2.1598449e+00, 2.5525440e+00, 2.9452431e+00], device=parser.device) + EtaA = torch.tensor([8.0000000e+00], device=parser.device) + ShfA = torch.tensor([9.0000000e-01, 1.5500000e+00, 2.2000000e+00, 2.8500000e+00], device=parser.device) + num_species = 4 + aev_computer = torchani.AEVComputer(Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species, use_cuda_extension) + + nn = torchani.ANIModel(build_network()) + model = torch.nn.Sequential(aev_computer, nn).to(parser.device) + optimizer = torch.optim.Adam(model.parameters(), lr=0.000001) + mse = torch.nn.MSELoss(reduction='none') + + # enable timers + torchani.aev.cutoff_cosine = time_func('torchani.aev.cutoff_cosine', torchani.aev.cutoff_cosine) + torchani.aev.radial_terms = time_func('torchani.aev.radial_terms', torchani.aev.radial_terms) + torchani.aev.angular_terms = time_func('torchani.aev.angular_terms', torchani.aev.angular_terms) + torchani.aev.compute_shifts = time_func('torchani.aev.compute_shifts', torchani.aev.compute_shifts) + torchani.aev.neighbor_pairs = time_func('torchani.aev.neighbor_pairs', torchani.aev.neighbor_pairs) + torchani.aev.neighbor_pairs_nopbc = time_func('torchani.aev.neighbor_pairs_nopbc', torchani.aev.neighbor_pairs_nopbc) + torchani.aev.triu_index = time_func('torchani.aev.triu_index', torchani.aev.triu_index) + torchani.aev.cumsum_from_zero = time_func('torchani.aev.cumsum_from_zero', torchani.aev.cumsum_from_zero) + torchani.aev.triple_by_molecule = time_func('torchani.aev.triple_by_molecule', torchani.aev.triple_by_molecule) + torchani.aev.compute_aev = time_func('torchani.aev.compute_aev', torchani.aev.compute_aev) + model[0].forward = time_func('total', model[0].forward) + model[1].forward = time_func('forward', model[1].forward) + optimizer.step = time_func('optimizer.step', optimizer.step) + + print('=> start training') + start = time.time() + loss_time = 0 + + for epoch in range(0, parser.num_epochs): + + print('Epoch: %d/%d' % (epoch + 1, parser.num_epochs)) + progbar = pkbar.Kbar(target=len(dataset) - 1, width=8) + + for i, properties in enumerate(dataset): + species = properties['species'].to(parser.device) + coordinates = properties['coordinates'].to(parser.device).float().requires_grad_(force_training) + true_energies = properties['energies'].to(parser.device).float() + num_atoms = (species >= 0).sum(dim=1, dtype=true_energies.dtype) + _, predicted_energies = model((species, coordinates)) + # TODO add sync after aev is done + sync_cuda(synchronize) + energy_loss = (mse(predicted_energies, true_energies) / num_atoms.sqrt()).mean() + if force_training: + force_coefficient = 0.1 + true_forces = properties['forces'].to(parser.device).float() + try: + forces = -torch.autograd.grad(predicted_energies.sum(), coordinates, create_graph=True, retain_graph=True)[0] + except Exception as e: + alert('Error: {}'.format(e)) + return + force_loss = (mse(true_forces, forces).sum(dim=(1, 2)) / num_atoms).mean() + loss = energy_loss + force_coefficient * force_loss + else: + loss = energy_loss + rmse = hartree2kcalmol((mse(predicted_energies, true_energies)).mean()).detach().cpu().numpy() + sync_cuda(synchronize) + loss_start = time.time() + loss.backward() + sync_cuda(synchronize) + loss_stop = time.time() + loss_time += loss_stop - loss_start + optimizer.step() + sync_cuda(synchronize) + progbar.update(i, values=[("rmse", rmse)]) + + checkgpu() + sync_cuda(synchronize) + stop = time.time() + + print('=> More detail about benchmark PER EPOCH') + for k in timers: + if k.startswith('torchani.'): + print(' {} - {:.1f}s'.format(k, timers[k] / parser.num_epochs)) + total_time = (stop - start) / parser.num_epochs + loss_time = loss_time / parser.num_epochs + opti_time = timers['optimizer.step'] / parser.num_epochs + forward_time = timers['forward'] / parser.num_epochs + aev_time = timers['total'] / parser.num_epochs + print('Total AEV - {:.1f}s'.format(aev_time)) + print('Forward - {:.1f}s'.format(forward_time)) + print('Backward - {:.1f}s'.format(loss_time)) + print('Optimizer - {:.1f}s'.format(opti_time)) + print('Others - {:.1f}s'.format(total_time - loss_time - aev_time - forward_time - opti_time)) + print('Epoch time - {:.1f}s'.format(total_time)) + + +if __name__ == "__main__": + # parse command line arguments + parser = argparse.ArgumentParser() + parser.add_argument('dataset_path', + help='Path of the dataset, can a hdf5 file \ + or a directory containing hdf5 files') + parser.add_argument('-d', '--device', + help='Device of modules and tensors', + default=('cuda' if torch.cuda.is_available() else 'cpu')) + parser.add_argument('-b', '--batch_size', + help='Number of conformations of each batch', + default=2560, type=int) + parser.add_argument('-y', '--synchronize', + action='store_true', + help='whether to insert torch.cuda.synchronize() at the end of each function') + parser.add_argument('-n', '--num_epochs', + help='epochs', + default=1, type=int) + parser = parser.parse_args() + + print('=> loading dataset...') + shifter = torchani.EnergyShifter(None) + # parser.batch_size = 1280 + dataset = torchani.data.load(parser.dataset_path, additional_properties=('forces',)).subtract_self_energies(shifter).species_to_indices() + print('=> Caching shuffled dataset...') + dataset_shuffled = list(dataset.shuffle().collate(parser.batch_size)) + print('=> Caching non-shuffled dataset...') + dataset = list(dataset.collate(parser.batch_size)) + + print("=> CUDA info:") + devices = torch.cuda.device_count() + print('Total devices: {}'.format(devices)) + for i in range(devices): + d = 'cuda:{}'.format(i) + print('{}: {}'.format(i, torch.cuda.get_device_name(d))) + print(' {}'.format(torch.cuda.get_device_properties(i))) + checkgpu(i) + + print("\n\n=> Test 1/8: Shuffled Dataset, USE cuda extension, Energy training") + torch.cuda.empty_cache() + gc.collect() + benchmark(parser, dataset_shuffled, use_cuda_extension=True, force_training=False) + print("\n\n=> Test 2/8: Shuffled Dataset, NO cuda extension, Energy training") + torch.cuda.empty_cache() + gc.collect() + benchmark(parser, dataset_shuffled, use_cuda_extension=False, force_training=False) + print("\n\n=> Test 3/8: Non-Shuffled Dataset, USE cuda extension, Energy training") + torch.cuda.empty_cache() + gc.collect() + benchmark(parser, dataset, use_cuda_extension=True, force_training=False) + print("\n\n=> Test 4/8: Non-Shuffled Dataset, NO cuda extension, Energy training") + torch.cuda.empty_cache() + gc.collect() + benchmark(parser, dataset, use_cuda_extension=False, force_training=False) + + print("\n\n=> Test 5/8: Shuffled Dataset, USE cuda extension, Force and Energy training") + torch.cuda.empty_cache() + gc.collect() + benchmark(parser, dataset_shuffled, use_cuda_extension=True, force_training=True) + print("\n\n=> Test 6/8: Shuffled Dataset, NO cuda extension, Force and Energy training") + torch.cuda.empty_cache() + gc.collect() + benchmark(parser, dataset_shuffled, use_cuda_extension=False, force_training=True) + print("\n\n=> Test 7/8: Non-Shuffled Dataset, USE cuda extension, Force and Energy training") + torch.cuda.empty_cache() + gc.collect() + benchmark(parser, dataset, use_cuda_extension=True, force_training=True) + print("\n\n=> Test 8/8: Non-Shuffled Dataset, NO cuda extension, Force and Energy training") + torch.cuda.empty_cache() + gc.collect() + benchmark(parser, dataset, use_cuda_extension=False, force_training=True) diff --git a/torchani/aev.py b/torchani/aev.py index 7bdb9fcd6..df88dad83 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -359,6 +359,7 @@ class AEVComputer(torch.nn.Module): ShfZ (:class:`torch.Tensor`): The 1D tensor of :math:`\theta_s` in equation (4) in the `ANI paper`_. num_species (int): Number of supported atom types. + use_cuda_extension (bool): Whether to use cuda extension for faster calculation (needs cuaev installed). .. _ANI paper: http://pubs.rsc.org/en/Content/ArticleLanding/2017/SC/C6SC05720A#!divAbstract diff --git a/torchani/cuaev/README.md b/torchani/cuaev/README.md new file mode 100644 index 000000000..c8ec7046a --- /dev/null +++ b/torchani/cuaev/README.md @@ -0,0 +1,49 @@ +# CUAEV +CUDA Extension for AEV calculation. +Performance improvement is expected to be ~3X for AEV computation and ~1.5X for overall training workflow. + +## Install +In most cases, if `gcc` and `cuda` environment are well configured, runing the following command at `torchani` directory will install torchani and cuaev together. +```bash +git clone git@github.com:aiqm/torchani.git +cd torchani +# install by +python setup.py install --cuaev +# or for development +pip install -e . --global-option="--cuaev" +``` + +Notes for install on Hipergator +```bash +srun -p gpu --gpus=geforce:1 --time=01:00:00 --mem=10gb --pty -u bash -i # compile may fail because of low on memery (when memery is less than 5gb) +conda install pytorch torchvision cudatoolkit=10.0 -c pytorch # make sure it's cudatoolkit=10.0 +module load cuda/10.0.130 +module load gcc/7.3.0 +python setup.py install --cuaev +``` + +## Usage +Pass `use_cuda_extension=True` when construct aev_computer, for example: +```python +cuaev_computer = torchani.AEVComputer(Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species, use_cuda_extension=True) +``` + +## Limitations +Current implementation of CUAEV does not support pbc and force calculation. + +## Benchmark +Benchmark of [torchani/tools/training-aev-benchmark.py](https://github.com/aiqm/torchani/tree/master/torchani/tools/training-aev-benchmark.py) on RTX 2080 Ti: + +| ANI-1x | Without Shuffle | Shuffle | +|:-----------------------:|:-----------------------:|:-----------------------:| +| Time per Epoch / Memory | AEV / Total / GPU Mem | AEV / Total/ GPU Mem | +| aev cuda extension | 7.7s / 26.3s / 2289 MB | 8.5s / 27.6s / 2425 MB | +| aev python code | 21.1s / 40.0s / 7361 MB | 28.7s / 47.8s / 3475 MB | +| improvements | 2.74 / 1.52 / 3.22 | 3.38 / 1.73 / 1.43 | + +## Test +```bash +cd torchani +python tools/training-aev-benchmark.py download/dataset/ani-1x/sample.h5 -y +python tests/test_cuaev.py +``` diff --git a/torchani/cuaev/aev.cu b/torchani/cuaev/aev.cu index b3f172583..4a11d5633 100644 --- a/torchani/cuaev/aev.cu +++ b/torchani/cuaev/aev.cu @@ -1,28 +1,586 @@ -#include - -#include -#include - -__global__ void run() { printf("Hello World"); } - -template -torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, - double Rcr_, double Rca_, torch::Tensor EtaR_t, - torch::Tensor ShfR_t, torch::Tensor EtaA_t, - torch::Tensor Zeta_t, torch::Tensor ShfA_t, - torch::Tensor ShfZ_t, int64_t num_species_) { - ScalarRealT Rcr = Rcr_; - ScalarRealT Rca = Rca_; - int num_species = num_species_; - if (species_t.numel() == 0) { - return coordinates_t; - } - - cudaStream_t stream = at::cuda::getCurrentCUDAStream(); - run<<<1, 1, 0, stream>>>(); - return coordinates_t; -} - -TORCH_LIBRARY(cuaev, m) { m.def("cuComputeAEV", &cuComputeAEV); } - -PYBIND11_MODULE(TORCH_EXTENSION_NAME, m) {} +#include +#include +#include + +#include +#include +#include +#include + +#define PI 3.141592653589793 + +template struct AEVScalarParams { + DataT Rcr; + DataT Rca; + + IndexT radial_sublength; + IndexT radial_length; + IndexT angular_sublength; + IndexT angular_length; + IndexT num_species; +}; + +#define MAX_NSPECIES 10 +__constant__ int csubaev_offsets[MAX_NSPECIES * MAX_NSPECIES]; + +template struct PairDist { + DataT Rij; + int midx; + short i; + short j; +}; + +// used to group Rijs by atom id +template +__host__ __device__ bool operator==(const PairDist &lhs, + const PairDist &rhs) { + return lhs.midx == rhs.midx && lhs.i == rhs.i; +} + +/// Alignment of memory. Must be a power of two +/// \tparam boundary Boundary to align to (NOTE: must be power of 2) +/// \param value Input value that is to be aligned +/// \return Value aligned to boundary +template +__host__ __device__ __forceinline__ int align(const int &value) { + static_assert((boundary & (boundary - 1)) == 0, + "Boundary for align must be power of 2"); + return (value + boundary) & ~(boundary - 1); +} + +template +__global__ void pairwiseDistance( + torch::PackedTensorAccessor32 + species_t, + torch::PackedTensorAccessor32 pos_t, + PairDist *d_Rij, IndexT max_natoms_per_mol) { + + extern __shared__ DataT spos[]; + DataT *sx = &spos[0]; + DataT *sy = &spos[max_natoms_per_mol]; + DataT *sz = &spos[2 * max_natoms_per_mol]; + + int mol_idx = blockIdx.x; + int tidx = threadIdx.y * blockDim.x + threadIdx.x; + + for (int i = tidx; i < max_natoms_per_mol; i += blockDim.x * blockDim.y) { + sx[i] = pos_t[mol_idx][i][0]; + sy[i] = pos_t[mol_idx][i][1]; + sz[i] = pos_t[mol_idx][i][2]; + } + + __syncthreads(); + + int natom_pairs = max_natoms_per_mol * max_natoms_per_mol; + + for (int i = threadIdx.y; i < max_natoms_per_mol; i += blockDim.y) { + + SpeciesT type_i = species_t[mol_idx][i]; + + DataT xi = sx[i]; + DataT yi = sy[i]; + DataT zi = sz[i]; + + for (int j = threadIdx.x; j < max_natoms_per_mol; j += blockDim.x) { + SpeciesT type_j = species_t[mol_idx][j]; + + const DataT xj = sx[j]; + const DataT yj = sy[j]; + const DataT zj = sz[j]; + const DataT delx = xj - xi; + const DataT dely = yj - yi; + const DataT delz = zj - zi; + + const DataT Rsq = delx * delx + dely * dely + delz * delz; + if (type_i != -1 && type_j != -1 && i != j) { + DataT Rij = sqrt(Rsq); + + PairDist d; + d.Rij = Rij; + d.midx = mol_idx; + d.i = i; + d.j = j; + + d_Rij[mol_idx * natom_pairs + i * max_natoms_per_mol + j] = d; + } + } + } +} + +template +__global__ void cuAngularAEVs( + torch::PackedTensorAccessor32 + species_t, + torch::PackedTensorAccessor32 pos_t, + torch::PackedTensorAccessor32 ShfA_t, + torch::PackedTensorAccessor32 ShfZ_t, + torch::PackedTensorAccessor32 EtaA_t, + torch::PackedTensorAccessor32 Zeta_t, + torch::PackedTensorAccessor32 aev_t, + PairDist *d_Rij, PairDist *d_centralAtom, + int *d_nPairsPerCenterAtom, int *d_centerAtomStartIdx, + AEVScalarParams aev_params, int maxnbrs_per_atom_aligned, + int angular_length_aligned, int ncentral_atoms) { + extern __shared__ DataT smem[]; + + int threads_per_catom = TILEX * TILEY; + int gIdx = blockIdx.x * blockDim.x + threadIdx.x; + int cIdx = gIdx / threads_per_catom; // central atom id + + if (cIdx >= ncentral_atoms) + return; + + int groupIdx = threadIdx.x / threads_per_catom; + int laneIdx = threadIdx.x % threads_per_catom; + int ncatom_per_tpb = blockDim.x / threads_per_catom; + + DataT *saev = &smem[groupIdx * angular_length_aligned]; + + int offset = ncatom_per_tpb * angular_length_aligned; + DataT *sdx = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; + DataT *sdy = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; + DataT *sdz = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; + DataT *sdist = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; + DataT *sfc = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; + int *stype = (int *)&smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + DataT EtaA = EtaA_t[0]; + DataT Zeta = Zeta_t[0]; + + IndexT nShfA = ShfA_t.size(0); + IndexT nShfZ = ShfZ_t.size(0); + DataT Rca = aev_params.Rca; + IndexT num_species = aev_params.num_species; + + PairDist d = d_centralAtom[cIdx]; + int start_idx = d_centerAtomStartIdx[cIdx]; + int jnum = d_nPairsPerCenterAtom[cIdx]; + + // center atom + int i = d.i; + int mol_idx = d.midx; + + for (int iaev = laneIdx; iaev < aev_params.angular_length; + iaev += threads_per_catom) { + saev[iaev] = 0; + } + + DataT xi = pos_t[mol_idx][i][0]; + DataT yi = pos_t[mol_idx][i][1]; + DataT zi = pos_t[mol_idx][i][2]; + + for (int jj = laneIdx; jj < jnum; jj += threads_per_catom) { + PairDist dij = d_Rij[start_idx + jj]; + int j = dij.j; + DataT Rij = dij.Rij; + SpeciesT type_j = species_t[mol_idx][j]; + sdx[jj] = pos_t[mol_idx][j][0] - xi; + sdy[jj] = pos_t[mol_idx][j][1] - yi; + sdz[jj] = pos_t[mol_idx][j][2] - zi; + stype[jj] = type_j; + sdist[jj] = Rij; + DataT fc_ij = 0.5 * cos(PI * Rij / Rca) + 0.5; + sfc[jj] = fc_ij; + } + + short2 tile = make_short2(laneIdx % TILEX, laneIdx / TILEX); + + for (int jj = 0; jj < jnum; jj++) { + const DataT Rij = sdist[jj]; + SpeciesT type_j = stype[jj]; + + DataT fc_ij = sfc[jj]; + + for (int kk_start = jj + 1; kk_start < jnum; + kk_start += threads_per_catom) { + + int kk = kk_start + laneIdx; + DataT theta = 0; + if (kk < jnum) { + const DataT Rik = sdist[kk]; + theta = acos( + 0.95 * (sdx[jj] * sdx[kk] + sdy[jj] * sdy[kk] + sdz[jj] * sdz[kk]) / + (Rij * Rik)); + } + + for (int srcLane = 0; kk_start + srcLane < min(32, jnum); ++srcLane) { + int kk = kk_start + srcLane; + DataT theta_ijk = __shfl_sync(0xFFFFFFFF, theta, srcLane); + + const DataT Rik = sdist[kk]; + SpeciesT type_k = stype[kk]; + + DataT fc_ik = sfc[kk]; + + DataT Rijk = (Rij + Rik) / 2; + DataT fc_ijk = fc_ij * fc_ik; + + IndexT subaev_offset = csubaev_offsets[type_j * num_species + type_k]; + IndexT aev_offset = aev_params.radial_length + subaev_offset; + + for (int itheta = tile.x; itheta < nShfZ; itheta += TILEX) { + DataT ShfZ = ShfZ_t[itheta]; + + DataT factor1 = pow((1 + cos(theta_ijk - ShfZ)) / 2, Zeta); + + for (int ishfr = tile.y; ishfr < nShfA; ishfr += TILEY) { + DataT ShfA = ShfA_t[ishfr]; + DataT factor2 = exp(-EtaA * (Rijk - ShfA) * (Rijk - ShfA)); + + DataT res = 2 * factor1 * factor2 * fc_ijk; + + saev[subaev_offset + ishfr * nShfZ + itheta] += res; + } + } + } + } + } + + for (int iaev = laneIdx; iaev < aev_params.angular_length; + iaev += threads_per_catom) { + aev_t[mol_idx][i][aev_params.radial_length + iaev] = saev[iaev]; + } +} + +template +__global__ void cuRadialAEVs( + torch::PackedTensorAccessor32 + species_t, + torch::PackedTensorAccessor32 ShfR_t, + torch::PackedTensorAccessor32 EtaR_t, + torch::PackedTensorAccessor32 aev_t, + PairDist *d_Rij, AEVScalarParams aev_params, + int nRadialRij) { + + int gidx = blockIdx.x * blockDim.x + threadIdx.x; + int idx = gidx / THREADS_PER_RIJ; + + int nShfR = ShfR_t.size(0); + DataT EtaR = EtaR_t[0]; + + if (idx >= nRadialRij) + return; + + int laneIdx = threadIdx.x % THREADS_PER_RIJ; + + PairDist d = d_Rij[idx]; + DataT Rij = d.Rij; + int mol_idx = d.midx; + int i = d.i; + int j = d.j; + + SpeciesT type_i = species_t[mol_idx][i]; + SpeciesT type_j = species_t[mol_idx][j]; + + DataT fc = 0.5 * cos(PI * Rij / aev_params.Rcr) + 0.5; + + for (int ishfr = laneIdx; ishfr < nShfR; ishfr += THREADS_PER_RIJ) { + DataT ShfR = ShfR_t[ishfr]; + + DataT GmR = 0.25 * exp(-EtaR * (Rij - ShfR) * (Rij - ShfR)) * fc; + + atomicAdd(&aev_t[mol_idx][i][type_j * aev_params.radial_sublength + ishfr], + GmR); + } +} + +template +void cubScan(const DataT *d_in, DataT *d_out, int num_items, + cudaStream_t stream) { + auto &allocator = *c10::cuda::CUDACachingAllocator::get(); + + // Determine temporary device storage requirements + void *d_temp_storage = NULL; + size_t temp_storage_bytes = 0; + cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_in, d_out, + num_items, stream); + + // Allocate temporary storage + auto buffer_tmp = allocator.allocate(temp_storage_bytes); + d_temp_storage = buffer_tmp.get(); + + // Run exclusive prefix sum + cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_in, d_out, + num_items, stream); +} + +template +int cubEncode(const DataT *d_in, DataT *d_unique_out, IndexT *d_counts_out, + int num_items, int *d_num_runs_out, cudaStream_t stream) { + auto &allocator = *c10::cuda::CUDACachingAllocator::get(); + + // Determine temporary device storage requirements + void *d_temp_storage = NULL; + size_t temp_storage_bytes = 0; + cub::DeviceRunLengthEncode::Encode(d_temp_storage, temp_storage_bytes, d_in, + d_unique_out, d_counts_out, d_num_runs_out, + num_items, stream); + + // Allocate temporary storage + auto buffer_tmp = allocator.allocate(temp_storage_bytes); + d_temp_storage = buffer_tmp.get(); + + // Run encoding + cub::DeviceRunLengthEncode::Encode(d_temp_storage, temp_storage_bytes, d_in, + d_unique_out, d_counts_out, d_num_runs_out, + num_items, stream); + + int num_selected = 0; + cudaMemcpyAsync(&num_selected, d_num_runs_out, sizeof(int), cudaMemcpyDefault, + stream); + cudaStreamSynchronize(stream); + return num_selected; +} + +template +int cubDeviceSelect(const DataT *d_in, DataT *d_out, int num_items, + int *d_num_selected_out, LambdaOpT select_op, + cudaStream_t stream) { + auto &allocator = *c10::cuda::CUDACachingAllocator::get(); + + // Determine temporary device storage requirements + void *d_temp_storage = NULL; + size_t temp_storage_bytes = 0; + cub::DeviceSelect::If(d_temp_storage, temp_storage_bytes, d_in, d_out, + d_num_selected_out, num_items, select_op); + + // Allocate temporary storage + auto buffer_tmp = allocator.allocate(temp_storage_bytes); + d_temp_storage = buffer_tmp.get(); + + // Run selection + cub::DeviceSelect::If(d_temp_storage, temp_storage_bytes, d_in, d_out, + d_num_selected_out, num_items, select_op, stream); + + int num_selected = 0; + cudaMemcpyAsync(&num_selected, d_num_selected_out, sizeof(int), + cudaMemcpyDefault, stream); + cudaStreamSynchronize(stream); + + return num_selected; +} + +template +DataT cubMax(const DataT *d_in, int num_items, DataT *d_out, + cudaStream_t stream) { + auto &allocator = *c10::cuda::CUDACachingAllocator::get(); + // Determine temporary device storage requirements + void *d_temp_storage = NULL; + size_t temp_storage_bytes = 0; + cub::DeviceReduce::Max(d_temp_storage, temp_storage_bytes, d_in, d_out, + num_items, stream); + + // Allocate temporary storage + auto buffer_tmp = allocator.allocate(temp_storage_bytes); + d_temp_storage = buffer_tmp.get(); + + // Run min-reduction + cub::DeviceReduce::Max(d_temp_storage, temp_storage_bytes, d_in, d_out, + num_items, stream); + + int maxVal = 0; + cudaMemcpyAsync(&maxVal, d_out, sizeof(DataT), cudaMemcpyDefault, stream); + cudaStreamSynchronize(stream); + + return maxVal; +} + +void initConsts(AEVScalarParams &aev_params, cudaStream_t stream) { + int num_species = aev_params.num_species; + assert(num_species <= MAX_NSPECIES); + // precompute the aev offsets and load to constand memory + int *subaev_offsets = new int[num_species * num_species]; + for (int t = 0; t < num_species; ++t) { + int offset = 0; + for (int s = 0; s < num_species; s++) { + if (t < num_species - s) { + subaev_offsets[s * num_species + s + t] = + aev_params.angular_sublength * (offset + t); + subaev_offsets[(s + t) * num_species + s] = + aev_params.angular_sublength * (offset + t); + } + offset += num_species - s; + } + } + cudaMemcpyToSymbolAsync(csubaev_offsets, subaev_offsets, + sizeof(int) * num_species * num_species, 0, + cudaMemcpyDefault, stream); + delete[] subaev_offsets; +} + +// NOTE: assumes size of EtaA_t = Zeta_t = EtaR_t = 1 +template +torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, + double Rcr_, double Rca_, torch::Tensor EtaR_t, + torch::Tensor ShfR_t, torch::Tensor EtaA_t, + torch::Tensor Zeta_t, torch::Tensor ShfA_t, + torch::Tensor ShfZ_t, int64_t num_species_) { + TORCH_CHECK((species_t.dtype() == torch::kInt32) && + (coordinates_t.dtype() == torch::kFloat32), + "Unsupported input type"); + TORCH_CHECK(EtaR_t.size(0) == 1 || EtaA_t.size(0) == 1 || Zeta_t.size(0) == 1, + "cuda extension is currently not supported for the specified " + "configuration"); + + ScalarRealT Rcr = Rcr_; + ScalarRealT Rca = Rca_; + int num_species = num_species_; + + const int n_molecules = species_t.size(0); + const int max_natoms_per_mol = species_t.size(1); + + AEVScalarParams aev_params; + aev_params.Rca = Rca; + aev_params.Rcr = Rcr; + aev_params.num_species = num_species; + + aev_params.radial_sublength = EtaR_t.size(0) * ShfR_t.size(0); + aev_params.radial_length = aev_params.radial_sublength * num_species; + + aev_params.angular_sublength = + EtaA_t.size(0) * Zeta_t.size(0) * ShfA_t.size(0) * ShfZ_t.size(0); + aev_params.angular_length = + aev_params.angular_sublength * (num_species * (num_species + 1) / 2); + + int aev_length = aev_params.radial_length + aev_params.angular_length; + + auto aev_t = torch::zeros({n_molecules, max_natoms_per_mol, aev_length}, + coordinates_t.options()); + + if (species_t.numel() == 0) { + return aev_t; + } + + cudaStream_t stream = at::cuda::getCurrentCUDAStream(); + auto thrust_allocator = + THCThrustAllocator(at::globalContext().lazyInitCUDA()); + auto policy = thrust::cuda::par(thrust_allocator).on(stream); + auto &allocator = *c10::cuda::CUDACachingAllocator::get(); + + // precompute the aev offsets and load to constand memory + initConsts(aev_params, stream); + + // buffer to store all the pairwise distance (Rij) + auto total_natom_pairs = + n_molecules * max_natoms_per_mol * max_natoms_per_mol; + auto buffer_Rij = + allocator.allocate(sizeof(PairDist) * total_natom_pairs); + PairDist *d_Rij = (PairDist *)buffer_Rij.get(); + + // init all Rij to inf + PairDist init; + init.Rij = std::numeric_limits::infinity(); + thrust::fill(policy, d_Rij, d_Rij + total_natom_pairs, init); + + // buffer to store all the pairwise distance that is needed for Radial AEV + // computation + auto buffer_radialRij = + allocator.allocate(sizeof(PairDist) * total_natom_pairs); + PairDist *d_radialRij = (PairDist *)buffer_radialRij.get(); + + auto buffer_count = allocator.allocate(sizeof(int)); + int *d_count_out = (int *)buffer_count.get(); + + const int block_size = 64; + + dim3 block(8, 8, 1); + // Compute pairwise distance (Rij) for all atom pairs in a molecule + pairwiseDistance<<>>( + species_t.packed_accessor32(), + coordinates_t.packed_accessor32(), + d_Rij, max_natoms_per_mol); + + // Extract Rijs that is needed for RadialAEV comptuation i.e. all the Rij <= + // Rcr + int nRadialRij = cubDeviceSelect( + d_Rij, d_radialRij, total_natom_pairs, d_count_out, + [=] __device__(const PairDist d) { return d.Rij <= Rcr; }, stream); + + int nblocks = (nRadialRij * 8 + block_size - 1) / block_size; + cuRadialAEVs<<>>( + species_t.packed_accessor32(), + ShfR_t.packed_accessor32(), + EtaR_t.packed_accessor32(), + aev_t.packed_accessor32(), + d_radialRij, aev_params, nRadialRij); + + // reuse buffer allocated for all Rij + // d_angularRij will store all the Rij required in Angular AEV computation + PairDist *d_angularRij = d_Rij; + + // Extract Rijs that is needed for AngularAEV comptuation i.e. all the Rij + // <= Rca + int nAngularRij = cubDeviceSelect( + d_radialRij, d_angularRij, nRadialRij, d_count_out, + [=] __device__(const PairDist d) { return d.Rij <= Rca; }, stream); + + auto buffer_centralAtom = + allocator.allocate(sizeof(PairDist) * nAngularRij); + PairDist *d_centralAtom = (PairDist *)buffer_centralAtom.get(); + + auto buffer_numPairsPerCenterAtom = + allocator.allocate(sizeof(int) * nAngularRij); + int *d_numPairsPerCenterAtom = (int *)buffer_numPairsPerCenterAtom.get(); + + // group by center atom + int ncenter_atoms = + cubEncode(d_angularRij, d_centralAtom, d_numPairsPerCenterAtom, + nAngularRij, d_count_out, stream); + + auto buffer_centerAtomStartIdx = + allocator.allocate(sizeof(int) * ncenter_atoms); + int *d_centerAtomStartIdx = (int *)buffer_centerAtomStartIdx.get(); + + cubScan(d_numPairsPerCenterAtom, d_centerAtomStartIdx, ncenter_atoms, stream); + { + const int nthreads_per_catom = 32; + const int nblocks_angAEV = + (ncenter_atoms * nthreads_per_catom + block_size - 1) / block_size; + auto smem_size = [&aev_params](int max_nbrs, int ncatom_per_tpb) { + int sm_aev = sizeof(float) * align<4>(aev_params.angular_length); + int sxyz = sizeof(float) * max_nbrs * 3; + int sRij = sizeof(float) * max_nbrs; + int sfc = sizeof(float) * max_nbrs; + int sj = sizeof(int) * max_nbrs; + + return (sm_aev + sxyz + sRij + sfc + sj) * ncatom_per_tpb; + }; + + int maxNbrsPerCenterAtom = + cubMax(d_numPairsPerCenterAtom, ncenter_atoms, d_count_out, stream); + + int maxnbrs_per_atom_aligned = align<4>(maxNbrsPerCenterAtom); + + cuAngularAEVs<<>>( + species_t.packed_accessor32(), + coordinates_t.packed_accessor32(), + ShfA_t.packed_accessor32(), + ShfZ_t.packed_accessor32(), + EtaA_t.packed_accessor32(), + Zeta_t.packed_accessor32(), + aev_t.packed_accessor32(), + d_angularRij, d_centralAtom, d_numPairsPerCenterAtom, + d_centerAtomStartIdx, aev_params, maxnbrs_per_atom_aligned, + align<4>(aev_params.angular_length), ncenter_atoms); + } + return aev_t; +} + +TORCH_LIBRARY(cuaev, m) { m.def("cuComputeAEV", &cuComputeAEV); } + +PYBIND11_MODULE(TORCH_EXTENSION_NAME, m) {} From 5ff2f8fcb298607b91786927392a7c7b01ec5187 Mon Sep 17 00:00:00 2001 From: Ignacio Pickering Date: Thu, 19 Nov 2020 18:59:22 -0500 Subject: [PATCH 38/44] provide better error message (#550) --- torchani/data/__init__.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/torchani/data/__init__.py b/torchani/data/__init__.py index efc766514..40dcba26d 100644 --- a/torchani/data/__init__.py +++ b/torchani/data/__init__.py @@ -188,6 +188,9 @@ def subtract_self_energies(reenterable_iterable, self_energies=None, species_ord X.append([1] * n) X = numpy.array(X).transpose() Y = numpy.array(Y) + if Y.shape[0] == 0: + raise RuntimeError("subtract_self_energies could not find any energies in the provided dataset.\n" + "Please make sure the path provided to data.load() points to a dataset has energies and is not empty or corrupted.") sae, _, _, _ = numpy.linalg.lstsq(X, Y, rcond=None) sae_ = sae if shifter.fit_intercept: From a6d819ed0c5cd31edc98df216ff1da8f802b606b Mon Sep 17 00:00:00 2001 From: Richard Xue Date: Fri, 20 Nov 2020 22:31:02 -0500 Subject: [PATCH 39/44] clang-format line-limit to 120 (#552) * clang-format * line-limit 120 --- .clang-format | 88 +++++++++++ torchani/cuaev/aev.cu | 344 +++++++++++++++++++++++------------------- 2 files changed, 274 insertions(+), 158 deletions(-) create mode 100644 .clang-format diff --git a/.clang-format b/.clang-format new file mode 100644 index 000000000..70e065921 --- /dev/null +++ b/.clang-format @@ -0,0 +1,88 @@ +--- +AccessModifierOffset: -1 +AlignAfterOpenBracket: AlwaysBreak +AlignConsecutiveAssignments: false +AlignConsecutiveDeclarations: false +AlignEscapedNewlinesLeft: true +AlignOperands: false +AlignTrailingComments: false +AllowAllParametersOfDeclarationOnNextLine: false +AllowShortBlocksOnASingleLine: false +AllowShortCaseLabelsOnASingleLine: false +AllowShortFunctionsOnASingleLine: Empty +AllowShortIfStatementsOnASingleLine: false +AllowShortLoopsOnASingleLine: false +AlwaysBreakAfterReturnType: None +AlwaysBreakBeforeMultilineStrings: true +AlwaysBreakTemplateDeclarations: true +BinPackArguments: false +BinPackParameters: false +BraceWrapping: + AfterClass: false + AfterControlStatement: false + AfterEnum: false + AfterFunction: false + AfterNamespace: false + AfterObjCDeclaration: false + AfterStruct: false + AfterUnion: false + BeforeCatch: false + BeforeElse: false + IndentBraces: false +BreakBeforeBinaryOperators: None +BreakBeforeBraces: Attach +BreakBeforeTernaryOperators: true +BreakConstructorInitializersBeforeComma: false +BreakAfterJavaFieldAnnotations: false +BreakStringLiterals: false +ColumnLimit: 100 +CommentPragmas: '^ IWYU pragma:' +CompactNamespaces: false +ConstructorInitializerAllOnOneLineOrOnePerLine: true +ConstructorInitializerIndentWidth: 4 +ContinuationIndentWidth: 4 +Cpp11BracedListStyle: true +DerivePointerAlignment: false +DisableFormat: false +ForEachMacros: [ FOR_EACH_RANGE, FOR_EACH, ] +IncludeCategories: + - Regex: '^<.*\.h(pp)?>' + Priority: 1 + - Regex: '^<.*' + Priority: 2 + - Regex: '.*' + Priority: 3 +IndentCaseLabels: true +IndentWidth: 2 +IndentWrappedFunctionNames: false +KeepEmptyLinesAtTheStartOfBlocks: false +MacroBlockBegin: '' +MacroBlockEnd: '' +MaxEmptyLinesToKeep: 1 +NamespaceIndentation: None +ObjCBlockIndentWidth: 2 +ObjCSpaceAfterProperty: false +ObjCSpaceBeforeProtocolList: false +PenaltyBreakBeforeFirstCallParameter: 1 +PenaltyBreakComment: 300 +PenaltyBreakFirstLessLess: 120 +PenaltyBreakString: 1000 +PenaltyExcessCharacter: 1000000 +PenaltyReturnTypeOnItsOwnLine: 2000000 +PointerAlignment: Left +ReflowComments: true +SortIncludes: true +SpaceAfterCStyleCast: false +SpaceBeforeAssignmentOperators: true +SpaceBeforeParens: ControlStatements +SpaceInEmptyParentheses: false +SpacesBeforeTrailingComments: 1 +SpacesInAngles: false +SpacesInContainerLiterals: true +SpacesInCStyleCastParentheses: false +SpacesInParentheses: false +SpacesInSquareBrackets: false +Standard: Cpp11 +TabWidth: 8 +UseTab: Never +... diff --git a/torchani/cuaev/aev.cu b/torchani/cuaev/aev.cu index 4a11d5633..e5788ed80 100644 --- a/torchani/cuaev/aev.cu +++ b/torchani/cuaev/aev.cu @@ -1,15 +1,16 @@ -#include #include #include +#include #include #include -#include #include +#include #define PI 3.141592653589793 -template struct AEVScalarParams { +template +struct AEVScalarParams { DataT Rcr; DataT Rca; @@ -23,7 +24,8 @@ template struct AEVScalarParams { #define MAX_NSPECIES 10 __constant__ int csubaev_offsets[MAX_NSPECIES * MAX_NSPECIES]; -template struct PairDist { +template +struct PairDist { DataT Rij; int midx; short i; @@ -32,8 +34,7 @@ template struct PairDist { // used to group Rijs by atom id template -__host__ __device__ bool operator==(const PairDist &lhs, - const PairDist &rhs) { +__host__ __device__ bool operator==(const PairDist& lhs, const PairDist& rhs) { return lhs.midx == rhs.midx && lhs.i == rhs.i; } @@ -42,23 +43,21 @@ __host__ __device__ bool operator==(const PairDist &lhs, /// \param value Input value that is to be aligned /// \return Value aligned to boundary template -__host__ __device__ __forceinline__ int align(const int &value) { - static_assert((boundary & (boundary - 1)) == 0, - "Boundary for align must be power of 2"); +__host__ __device__ __forceinline__ int align(const int& value) { + static_assert((boundary & (boundary - 1)) == 0, "Boundary for align must be power of 2"); return (value + boundary) & ~(boundary - 1); } template __global__ void pairwiseDistance( - torch::PackedTensorAccessor32 - species_t, + torch::PackedTensorAccessor32 species_t, torch::PackedTensorAccessor32 pos_t, - PairDist *d_Rij, IndexT max_natoms_per_mol) { - + PairDist* d_Rij, + IndexT max_natoms_per_mol) { extern __shared__ DataT spos[]; - DataT *sx = &spos[0]; - DataT *sy = &spos[max_natoms_per_mol]; - DataT *sz = &spos[2 * max_natoms_per_mol]; + DataT* sx = &spos[0]; + DataT* sy = &spos[max_natoms_per_mol]; + DataT* sz = &spos[2 * max_natoms_per_mol]; int mol_idx = blockIdx.x; int tidx = threadIdx.y * blockDim.x + threadIdx.x; @@ -74,7 +73,6 @@ __global__ void pairwiseDistance( int natom_pairs = max_natoms_per_mol * max_natoms_per_mol; for (int i = threadIdx.y; i < max_natoms_per_mol; i += blockDim.y) { - SpeciesT type_i = species_t[mol_idx][i]; DataT xi = sx[i]; @@ -107,21 +105,23 @@ __global__ void pairwiseDistance( } } -template +template __global__ void cuAngularAEVs( - torch::PackedTensorAccessor32 - species_t, + torch::PackedTensorAccessor32 species_t, torch::PackedTensorAccessor32 pos_t, torch::PackedTensorAccessor32 ShfA_t, torch::PackedTensorAccessor32 ShfZ_t, torch::PackedTensorAccessor32 EtaA_t, torch::PackedTensorAccessor32 Zeta_t, torch::PackedTensorAccessor32 aev_t, - PairDist *d_Rij, PairDist *d_centralAtom, - int *d_nPairsPerCenterAtom, int *d_centerAtomStartIdx, - AEVScalarParams aev_params, int maxnbrs_per_atom_aligned, - int angular_length_aligned, int ncentral_atoms) { + PairDist* d_Rij, + PairDist* d_centralAtom, + int* d_nPairsPerCenterAtom, + int* d_centerAtomStartIdx, + AEVScalarParams aev_params, + int maxnbrs_per_atom_aligned, + int angular_length_aligned, + int ncentral_atoms) { extern __shared__ DataT smem[]; int threads_per_catom = TILEX * TILEY; @@ -135,25 +135,25 @@ __global__ void cuAngularAEVs( int laneIdx = threadIdx.x % threads_per_catom; int ncatom_per_tpb = blockDim.x / threads_per_catom; - DataT *saev = &smem[groupIdx * angular_length_aligned]; + DataT* saev = &smem[groupIdx * angular_length_aligned]; int offset = ncatom_per_tpb * angular_length_aligned; - DataT *sdx = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + DataT* sdx = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; - DataT *sdy = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + DataT* sdy = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; - DataT *sdz = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + DataT* sdz = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; - DataT *sdist = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + DataT* sdist = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; - DataT *sfc = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + DataT* sfc = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; - int *stype = (int *)&smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + int* stype = (int*)&smem[offset + groupIdx * maxnbrs_per_atom_aligned]; DataT EtaA = EtaA_t[0]; DataT Zeta = Zeta_t[0]; @@ -171,8 +171,7 @@ __global__ void cuAngularAEVs( int i = d.i; int mol_idx = d.midx; - for (int iaev = laneIdx; iaev < aev_params.angular_length; - iaev += threads_per_catom) { + for (int iaev = laneIdx; iaev < aev_params.angular_length; iaev += threads_per_catom) { saev[iaev] = 0; } @@ -202,16 +201,13 @@ __global__ void cuAngularAEVs( DataT fc_ij = sfc[jj]; - for (int kk_start = jj + 1; kk_start < jnum; - kk_start += threads_per_catom) { - + for (int kk_start = jj + 1; kk_start < jnum; kk_start += threads_per_catom) { int kk = kk_start + laneIdx; DataT theta = 0; if (kk < jnum) { const DataT Rik = sdist[kk]; - theta = acos( - 0.95 * (sdx[jj] * sdx[kk] + sdy[jj] * sdy[kk] + sdz[jj] * sdz[kk]) / - (Rij * Rik)); + theta = + acos(0.95 * (sdx[jj] * sdx[kk] + sdy[jj] * sdy[kk] + sdz[jj] * sdz[kk]) / (Rij * Rik)); } for (int srcLane = 0; kk_start + srcLane < min(32, jnum); ++srcLane) { @@ -247,22 +243,20 @@ __global__ void cuAngularAEVs( } } - for (int iaev = laneIdx; iaev < aev_params.angular_length; - iaev += threads_per_catom) { + for (int iaev = laneIdx; iaev < aev_params.angular_length; iaev += threads_per_catom) { aev_t[mol_idx][i][aev_params.radial_length + iaev] = saev[iaev]; } } template __global__ void cuRadialAEVs( - torch::PackedTensorAccessor32 - species_t, + torch::PackedTensorAccessor32 species_t, torch::PackedTensorAccessor32 ShfR_t, torch::PackedTensorAccessor32 EtaR_t, torch::PackedTensorAccessor32 aev_t, - PairDist *d_Rij, AEVScalarParams aev_params, + PairDist* d_Rij, + AEVScalarParams aev_params, int nRadialRij) { - int gidx = blockIdx.x * blockDim.x + threadIdx.x; int idx = gidx / THREADS_PER_RIJ; @@ -290,104 +284,123 @@ __global__ void cuRadialAEVs( DataT GmR = 0.25 * exp(-EtaR * (Rij - ShfR) * (Rij - ShfR)) * fc; - atomicAdd(&aev_t[mol_idx][i][type_j * aev_params.radial_sublength + ishfr], - GmR); + atomicAdd(&aev_t[mol_idx][i][type_j * aev_params.radial_sublength + ishfr], GmR); } } template -void cubScan(const DataT *d_in, DataT *d_out, int num_items, - cudaStream_t stream) { - auto &allocator = *c10::cuda::CUDACachingAllocator::get(); +void cubScan(const DataT* d_in, DataT* d_out, int num_items, cudaStream_t stream) { + auto& allocator = *c10::cuda::CUDACachingAllocator::get(); // Determine temporary device storage requirements - void *d_temp_storage = NULL; + void* d_temp_storage = NULL; size_t temp_storage_bytes = 0; - cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_in, d_out, - num_items, stream); + cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); // Allocate temporary storage auto buffer_tmp = allocator.allocate(temp_storage_bytes); d_temp_storage = buffer_tmp.get(); // Run exclusive prefix sum - cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_in, d_out, - num_items, stream); + cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); } template -int cubEncode(const DataT *d_in, DataT *d_unique_out, IndexT *d_counts_out, - int num_items, int *d_num_runs_out, cudaStream_t stream) { - auto &allocator = *c10::cuda::CUDACachingAllocator::get(); +int cubEncode( + const DataT* d_in, + DataT* d_unique_out, + IndexT* d_counts_out, + int num_items, + int* d_num_runs_out, + cudaStream_t stream) { + auto& allocator = *c10::cuda::CUDACachingAllocator::get(); // Determine temporary device storage requirements - void *d_temp_storage = NULL; + void* d_temp_storage = NULL; size_t temp_storage_bytes = 0; - cub::DeviceRunLengthEncode::Encode(d_temp_storage, temp_storage_bytes, d_in, - d_unique_out, d_counts_out, d_num_runs_out, - num_items, stream); + cub::DeviceRunLengthEncode::Encode( + d_temp_storage, + temp_storage_bytes, + d_in, + d_unique_out, + d_counts_out, + d_num_runs_out, + num_items, + stream); // Allocate temporary storage auto buffer_tmp = allocator.allocate(temp_storage_bytes); d_temp_storage = buffer_tmp.get(); // Run encoding - cub::DeviceRunLengthEncode::Encode(d_temp_storage, temp_storage_bytes, d_in, - d_unique_out, d_counts_out, d_num_runs_out, - num_items, stream); + cub::DeviceRunLengthEncode::Encode( + d_temp_storage, + temp_storage_bytes, + d_in, + d_unique_out, + d_counts_out, + d_num_runs_out, + num_items, + stream); int num_selected = 0; - cudaMemcpyAsync(&num_selected, d_num_runs_out, sizeof(int), cudaMemcpyDefault, - stream); + cudaMemcpyAsync(&num_selected, d_num_runs_out, sizeof(int), cudaMemcpyDefault, stream); cudaStreamSynchronize(stream); return num_selected; } template -int cubDeviceSelect(const DataT *d_in, DataT *d_out, int num_items, - int *d_num_selected_out, LambdaOpT select_op, - cudaStream_t stream) { - auto &allocator = *c10::cuda::CUDACachingAllocator::get(); +int cubDeviceSelect( + const DataT* d_in, + DataT* d_out, + int num_items, + int* d_num_selected_out, + LambdaOpT select_op, + cudaStream_t stream) { + auto& allocator = *c10::cuda::CUDACachingAllocator::get(); // Determine temporary device storage requirements - void *d_temp_storage = NULL; + void* d_temp_storage = NULL; size_t temp_storage_bytes = 0; - cub::DeviceSelect::If(d_temp_storage, temp_storage_bytes, d_in, d_out, - d_num_selected_out, num_items, select_op); + cub::DeviceSelect::If( + d_temp_storage, temp_storage_bytes, d_in, d_out, d_num_selected_out, num_items, select_op); // Allocate temporary storage auto buffer_tmp = allocator.allocate(temp_storage_bytes); d_temp_storage = buffer_tmp.get(); // Run selection - cub::DeviceSelect::If(d_temp_storage, temp_storage_bytes, d_in, d_out, - d_num_selected_out, num_items, select_op, stream); + cub::DeviceSelect::If( + d_temp_storage, + temp_storage_bytes, + d_in, + d_out, + d_num_selected_out, + num_items, + select_op, + stream); int num_selected = 0; - cudaMemcpyAsync(&num_selected, d_num_selected_out, sizeof(int), - cudaMemcpyDefault, stream); + cudaMemcpyAsync(&num_selected, d_num_selected_out, sizeof(int), cudaMemcpyDefault, stream); cudaStreamSynchronize(stream); return num_selected; } template -DataT cubMax(const DataT *d_in, int num_items, DataT *d_out, - cudaStream_t stream) { - auto &allocator = *c10::cuda::CUDACachingAllocator::get(); +DataT cubMax(const DataT* d_in, int num_items, DataT* d_out, cudaStream_t stream) { + auto& allocator = *c10::cuda::CUDACachingAllocator::get(); // Determine temporary device storage requirements - void *d_temp_storage = NULL; + void* d_temp_storage = NULL; size_t temp_storage_bytes = 0; - cub::DeviceReduce::Max(d_temp_storage, temp_storage_bytes, d_in, d_out, - num_items, stream); + cub::DeviceReduce::Max(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); // Allocate temporary storage auto buffer_tmp = allocator.allocate(temp_storage_bytes); d_temp_storage = buffer_tmp.get(); // Run min-reduction - cub::DeviceReduce::Max(d_temp_storage, temp_storage_bytes, d_in, d_out, - num_items, stream); + cub::DeviceReduce::Max(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); int maxVal = 0; cudaMemcpyAsync(&maxVal, d_out, sizeof(DataT), cudaMemcpyDefault, stream); @@ -396,42 +409,52 @@ DataT cubMax(const DataT *d_in, int num_items, DataT *d_out, return maxVal; } -void initConsts(AEVScalarParams &aev_params, cudaStream_t stream) { +void initConsts(AEVScalarParams& aev_params, cudaStream_t stream) { int num_species = aev_params.num_species; assert(num_species <= MAX_NSPECIES); // precompute the aev offsets and load to constand memory - int *subaev_offsets = new int[num_species * num_species]; + int* subaev_offsets = new int[num_species * num_species]; for (int t = 0; t < num_species; ++t) { int offset = 0; for (int s = 0; s < num_species; s++) { if (t < num_species - s) { - subaev_offsets[s * num_species + s + t] = - aev_params.angular_sublength * (offset + t); - subaev_offsets[(s + t) * num_species + s] = - aev_params.angular_sublength * (offset + t); + subaev_offsets[s * num_species + s + t] = aev_params.angular_sublength * (offset + t); + subaev_offsets[(s + t) * num_species + s] = aev_params.angular_sublength * (offset + t); } offset += num_species - s; } } - cudaMemcpyToSymbolAsync(csubaev_offsets, subaev_offsets, - sizeof(int) * num_species * num_species, 0, - cudaMemcpyDefault, stream); + cudaMemcpyToSymbolAsync( + csubaev_offsets, + subaev_offsets, + sizeof(int) * num_species * num_species, + 0, + cudaMemcpyDefault, + stream); delete[] subaev_offsets; } // NOTE: assumes size of EtaA_t = Zeta_t = EtaR_t = 1 template -torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, - double Rcr_, double Rca_, torch::Tensor EtaR_t, - torch::Tensor ShfR_t, torch::Tensor EtaA_t, - torch::Tensor Zeta_t, torch::Tensor ShfA_t, - torch::Tensor ShfZ_t, int64_t num_species_) { - TORCH_CHECK((species_t.dtype() == torch::kInt32) && - (coordinates_t.dtype() == torch::kFloat32), - "Unsupported input type"); - TORCH_CHECK(EtaR_t.size(0) == 1 || EtaA_t.size(0) == 1 || Zeta_t.size(0) == 1, - "cuda extension is currently not supported for the specified " - "configuration"); +torch::Tensor cuComputeAEV( + torch::Tensor coordinates_t, + torch::Tensor species_t, + double Rcr_, + double Rca_, + torch::Tensor EtaR_t, + torch::Tensor ShfR_t, + torch::Tensor EtaA_t, + torch::Tensor Zeta_t, + torch::Tensor ShfA_t, + torch::Tensor ShfZ_t, + int64_t num_species_) { + TORCH_CHECK( + (species_t.dtype() == torch::kInt32) && (coordinates_t.dtype() == torch::kFloat32), + "Unsupported input type"); + TORCH_CHECK( + EtaR_t.size(0) == 1 || EtaA_t.size(0) == 1 || Zeta_t.size(0) == 1, + "cuda extension is currently not supported for the specified " + "configuration"); ScalarRealT Rcr = Rcr_; ScalarRealT Rca = Rca_; @@ -448,35 +471,29 @@ torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, aev_params.radial_sublength = EtaR_t.size(0) * ShfR_t.size(0); aev_params.radial_length = aev_params.radial_sublength * num_species; - aev_params.angular_sublength = - EtaA_t.size(0) * Zeta_t.size(0) * ShfA_t.size(0) * ShfZ_t.size(0); - aev_params.angular_length = - aev_params.angular_sublength * (num_species * (num_species + 1) / 2); + aev_params.angular_sublength = EtaA_t.size(0) * Zeta_t.size(0) * ShfA_t.size(0) * ShfZ_t.size(0); + aev_params.angular_length = aev_params.angular_sublength * (num_species * (num_species + 1) / 2); int aev_length = aev_params.radial_length + aev_params.angular_length; - auto aev_t = torch::zeros({n_molecules, max_natoms_per_mol, aev_length}, - coordinates_t.options()); + auto aev_t = torch::zeros({n_molecules, max_natoms_per_mol, aev_length}, coordinates_t.options()); if (species_t.numel() == 0) { return aev_t; } cudaStream_t stream = at::cuda::getCurrentCUDAStream(); - auto thrust_allocator = - THCThrustAllocator(at::globalContext().lazyInitCUDA()); + auto thrust_allocator = THCThrustAllocator(at::globalContext().lazyInitCUDA()); auto policy = thrust::cuda::par(thrust_allocator).on(stream); - auto &allocator = *c10::cuda::CUDACachingAllocator::get(); + auto& allocator = *c10::cuda::CUDACachingAllocator::get(); // precompute the aev offsets and load to constand memory initConsts(aev_params, stream); // buffer to store all the pairwise distance (Rij) - auto total_natom_pairs = - n_molecules * max_natoms_per_mol * max_natoms_per_mol; - auto buffer_Rij = - allocator.allocate(sizeof(PairDist) * total_natom_pairs); - PairDist *d_Rij = (PairDist *)buffer_Rij.get(); + auto total_natom_pairs = n_molecules * max_natoms_per_mol * max_natoms_per_mol; + auto buffer_Rij = allocator.allocate(sizeof(PairDist) * total_natom_pairs); + PairDist* d_Rij = (PairDist*)buffer_Rij.get(); // init all Rij to inf PairDist init; @@ -485,28 +502,31 @@ torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, // buffer to store all the pairwise distance that is needed for Radial AEV // computation - auto buffer_radialRij = - allocator.allocate(sizeof(PairDist) * total_natom_pairs); - PairDist *d_radialRij = (PairDist *)buffer_radialRij.get(); + auto buffer_radialRij = allocator.allocate(sizeof(PairDist) * total_natom_pairs); + PairDist* d_radialRij = (PairDist*)buffer_radialRij.get(); auto buffer_count = allocator.allocate(sizeof(int)); - int *d_count_out = (int *)buffer_count.get(); + int* d_count_out = (int*)buffer_count.get(); const int block_size = 64; dim3 block(8, 8, 1); // Compute pairwise distance (Rij) for all atom pairs in a molecule - pairwiseDistance<<>>( + pairwiseDistance<<>>( species_t.packed_accessor32(), coordinates_t.packed_accessor32(), - d_Rij, max_natoms_per_mol); + d_Rij, + max_natoms_per_mol); // Extract Rijs that is needed for RadialAEV comptuation i.e. all the Rij <= // Rcr int nRadialRij = cubDeviceSelect( - d_Rij, d_radialRij, total_natom_pairs, d_count_out, - [=] __device__(const PairDist d) { return d.Rij <= Rcr; }, stream); + d_Rij, + d_radialRij, + total_natom_pairs, + d_count_out, + [=] __device__(const PairDist d) { return d.Rij <= Rcr; }, + stream); int nblocks = (nRadialRij * 8 + block_size - 1) / block_size; cuRadialAEVs<<>>( @@ -514,40 +534,41 @@ torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, ShfR_t.packed_accessor32(), EtaR_t.packed_accessor32(), aev_t.packed_accessor32(), - d_radialRij, aev_params, nRadialRij); + d_radialRij, + aev_params, + nRadialRij); // reuse buffer allocated for all Rij // d_angularRij will store all the Rij required in Angular AEV computation - PairDist *d_angularRij = d_Rij; + PairDist* d_angularRij = d_Rij; // Extract Rijs that is needed for AngularAEV comptuation i.e. all the Rij // <= Rca int nAngularRij = cubDeviceSelect( - d_radialRij, d_angularRij, nRadialRij, d_count_out, - [=] __device__(const PairDist d) { return d.Rij <= Rca; }, stream); + d_radialRij, + d_angularRij, + nRadialRij, + d_count_out, + [=] __device__(const PairDist d) { return d.Rij <= Rca; }, + stream); - auto buffer_centralAtom = - allocator.allocate(sizeof(PairDist) * nAngularRij); - PairDist *d_centralAtom = (PairDist *)buffer_centralAtom.get(); + auto buffer_centralAtom = allocator.allocate(sizeof(PairDist) * nAngularRij); + PairDist* d_centralAtom = (PairDist*)buffer_centralAtom.get(); - auto buffer_numPairsPerCenterAtom = - allocator.allocate(sizeof(int) * nAngularRij); - int *d_numPairsPerCenterAtom = (int *)buffer_numPairsPerCenterAtom.get(); + auto buffer_numPairsPerCenterAtom = allocator.allocate(sizeof(int) * nAngularRij); + int* d_numPairsPerCenterAtom = (int*)buffer_numPairsPerCenterAtom.get(); // group by center atom - int ncenter_atoms = - cubEncode(d_angularRij, d_centralAtom, d_numPairsPerCenterAtom, - nAngularRij, d_count_out, stream); + int ncenter_atoms = cubEncode( + d_angularRij, d_centralAtom, d_numPairsPerCenterAtom, nAngularRij, d_count_out, stream); - auto buffer_centerAtomStartIdx = - allocator.allocate(sizeof(int) * ncenter_atoms); - int *d_centerAtomStartIdx = (int *)buffer_centerAtomStartIdx.get(); + auto buffer_centerAtomStartIdx = allocator.allocate(sizeof(int) * ncenter_atoms); + int* d_centerAtomStartIdx = (int*)buffer_centerAtomStartIdx.get(); cubScan(d_numPairsPerCenterAtom, d_centerAtomStartIdx, ncenter_atoms, stream); { const int nthreads_per_catom = 32; - const int nblocks_angAEV = - (ncenter_atoms * nthreads_per_catom + block_size - 1) / block_size; + const int nblocks_angAEV = (ncenter_atoms * nthreads_per_catom + block_size - 1) / block_size; auto smem_size = [&aev_params](int max_nbrs, int ncatom_per_tpb) { int sm_aev = sizeof(float) * align<4>(aev_params.angular_length); int sxyz = sizeof(float) * max_nbrs * 3; @@ -558,15 +579,15 @@ torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, return (sm_aev + sxyz + sRij + sfc + sj) * ncatom_per_tpb; }; - int maxNbrsPerCenterAtom = - cubMax(d_numPairsPerCenterAtom, ncenter_atoms, d_count_out, stream); + int maxNbrsPerCenterAtom = cubMax(d_numPairsPerCenterAtom, ncenter_atoms, d_count_out, stream); int maxnbrs_per_atom_aligned = align<4>(maxNbrsPerCenterAtom); - cuAngularAEVs<<>>( + cuAngularAEVs<<< + nblocks_angAEV, + block_size, + smem_size(maxnbrs_per_atom_aligned, block_size / nthreads_per_catom), + stream>>>( species_t.packed_accessor32(), coordinates_t.packed_accessor32(), ShfA_t.packed_accessor32(), @@ -574,13 +595,20 @@ torch::Tensor cuComputeAEV(torch::Tensor coordinates_t, torch::Tensor species_t, EtaA_t.packed_accessor32(), Zeta_t.packed_accessor32(), aev_t.packed_accessor32(), - d_angularRij, d_centralAtom, d_numPairsPerCenterAtom, - d_centerAtomStartIdx, aev_params, maxnbrs_per_atom_aligned, - align<4>(aev_params.angular_length), ncenter_atoms); + d_angularRij, + d_centralAtom, + d_numPairsPerCenterAtom, + d_centerAtomStartIdx, + aev_params, + maxnbrs_per_atom_aligned, + align<4>(aev_params.angular_length), + ncenter_atoms); } return aev_t; } -TORCH_LIBRARY(cuaev, m) { m.def("cuComputeAEV", &cuComputeAEV); } +TORCH_LIBRARY(cuaev, m) { + m.def("cuComputeAEV", &cuComputeAEV); +} PYBIND11_MODULE(TORCH_EXTENSION_NAME, m) {} From d2d63056af12d0d9b938d400fd828d04222b6101 Mon Sep 17 00:00:00 2001 From: Richard Xue Date: Tue, 24 Nov 2020 17:22:52 -0500 Subject: [PATCH 40/44] CRLF to LF (#553) * line-limit 120 * CRLF to LF --- .clang-format | 2 +- torchani/cuaev/aev.cu | 1198 ++++++++++++++++++++--------------------- 2 files changed, 585 insertions(+), 615 deletions(-) diff --git a/.clang-format b/.clang-format index 70e065921..d4d020714 100644 --- a/.clang-format +++ b/.clang-format @@ -35,7 +35,7 @@ BreakBeforeTernaryOperators: true BreakConstructorInitializersBeforeComma: false BreakAfterJavaFieldAnnotations: false BreakStringLiterals: false -ColumnLimit: 100 +ColumnLimit: 120 CommentPragmas: '^ IWYU pragma:' CompactNamespaces: false ConstructorInitializerAllOnOneLineOrOnePerLine: true diff --git a/torchani/cuaev/aev.cu b/torchani/cuaev/aev.cu index e5788ed80..bffd7f326 100644 --- a/torchani/cuaev/aev.cu +++ b/torchani/cuaev/aev.cu @@ -1,614 +1,584 @@ -#include -#include -#include - -#include -#include -#include -#include - -#define PI 3.141592653589793 - -template -struct AEVScalarParams { - DataT Rcr; - DataT Rca; - - IndexT radial_sublength; - IndexT radial_length; - IndexT angular_sublength; - IndexT angular_length; - IndexT num_species; -}; - -#define MAX_NSPECIES 10 -__constant__ int csubaev_offsets[MAX_NSPECIES * MAX_NSPECIES]; - -template -struct PairDist { - DataT Rij; - int midx; - short i; - short j; -}; - -// used to group Rijs by atom id -template -__host__ __device__ bool operator==(const PairDist& lhs, const PairDist& rhs) { - return lhs.midx == rhs.midx && lhs.i == rhs.i; -} - -/// Alignment of memory. Must be a power of two -/// \tparam boundary Boundary to align to (NOTE: must be power of 2) -/// \param value Input value that is to be aligned -/// \return Value aligned to boundary -template -__host__ __device__ __forceinline__ int align(const int& value) { - static_assert((boundary & (boundary - 1)) == 0, "Boundary for align must be power of 2"); - return (value + boundary) & ~(boundary - 1); -} - -template -__global__ void pairwiseDistance( - torch::PackedTensorAccessor32 species_t, - torch::PackedTensorAccessor32 pos_t, - PairDist* d_Rij, - IndexT max_natoms_per_mol) { - extern __shared__ DataT spos[]; - DataT* sx = &spos[0]; - DataT* sy = &spos[max_natoms_per_mol]; - DataT* sz = &spos[2 * max_natoms_per_mol]; - - int mol_idx = blockIdx.x; - int tidx = threadIdx.y * blockDim.x + threadIdx.x; - - for (int i = tidx; i < max_natoms_per_mol; i += blockDim.x * blockDim.y) { - sx[i] = pos_t[mol_idx][i][0]; - sy[i] = pos_t[mol_idx][i][1]; - sz[i] = pos_t[mol_idx][i][2]; - } - - __syncthreads(); - - int natom_pairs = max_natoms_per_mol * max_natoms_per_mol; - - for (int i = threadIdx.y; i < max_natoms_per_mol; i += blockDim.y) { - SpeciesT type_i = species_t[mol_idx][i]; - - DataT xi = sx[i]; - DataT yi = sy[i]; - DataT zi = sz[i]; - - for (int j = threadIdx.x; j < max_natoms_per_mol; j += blockDim.x) { - SpeciesT type_j = species_t[mol_idx][j]; - - const DataT xj = sx[j]; - const DataT yj = sy[j]; - const DataT zj = sz[j]; - const DataT delx = xj - xi; - const DataT dely = yj - yi; - const DataT delz = zj - zi; - - const DataT Rsq = delx * delx + dely * dely + delz * delz; - if (type_i != -1 && type_j != -1 && i != j) { - DataT Rij = sqrt(Rsq); - - PairDist d; - d.Rij = Rij; - d.midx = mol_idx; - d.i = i; - d.j = j; - - d_Rij[mol_idx * natom_pairs + i * max_natoms_per_mol + j] = d; - } - } - } -} - -template -__global__ void cuAngularAEVs( - torch::PackedTensorAccessor32 species_t, - torch::PackedTensorAccessor32 pos_t, - torch::PackedTensorAccessor32 ShfA_t, - torch::PackedTensorAccessor32 ShfZ_t, - torch::PackedTensorAccessor32 EtaA_t, - torch::PackedTensorAccessor32 Zeta_t, - torch::PackedTensorAccessor32 aev_t, - PairDist* d_Rij, - PairDist* d_centralAtom, - int* d_nPairsPerCenterAtom, - int* d_centerAtomStartIdx, - AEVScalarParams aev_params, - int maxnbrs_per_atom_aligned, - int angular_length_aligned, - int ncentral_atoms) { - extern __shared__ DataT smem[]; - - int threads_per_catom = TILEX * TILEY; - int gIdx = blockIdx.x * blockDim.x + threadIdx.x; - int cIdx = gIdx / threads_per_catom; // central atom id - - if (cIdx >= ncentral_atoms) - return; - - int groupIdx = threadIdx.x / threads_per_catom; - int laneIdx = threadIdx.x % threads_per_catom; - int ncatom_per_tpb = blockDim.x / threads_per_catom; - - DataT* saev = &smem[groupIdx * angular_length_aligned]; - - int offset = ncatom_per_tpb * angular_length_aligned; - DataT* sdx = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; - - offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; - DataT* sdy = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; - - offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; - DataT* sdz = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; - - offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; - DataT* sdist = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; - - offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; - DataT* sfc = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; - - offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; - int* stype = (int*)&smem[offset + groupIdx * maxnbrs_per_atom_aligned]; - - DataT EtaA = EtaA_t[0]; - DataT Zeta = Zeta_t[0]; - - IndexT nShfA = ShfA_t.size(0); - IndexT nShfZ = ShfZ_t.size(0); - DataT Rca = aev_params.Rca; - IndexT num_species = aev_params.num_species; - - PairDist d = d_centralAtom[cIdx]; - int start_idx = d_centerAtomStartIdx[cIdx]; - int jnum = d_nPairsPerCenterAtom[cIdx]; - - // center atom - int i = d.i; - int mol_idx = d.midx; - - for (int iaev = laneIdx; iaev < aev_params.angular_length; iaev += threads_per_catom) { - saev[iaev] = 0; - } - - DataT xi = pos_t[mol_idx][i][0]; - DataT yi = pos_t[mol_idx][i][1]; - DataT zi = pos_t[mol_idx][i][2]; - - for (int jj = laneIdx; jj < jnum; jj += threads_per_catom) { - PairDist dij = d_Rij[start_idx + jj]; - int j = dij.j; - DataT Rij = dij.Rij; - SpeciesT type_j = species_t[mol_idx][j]; - sdx[jj] = pos_t[mol_idx][j][0] - xi; - sdy[jj] = pos_t[mol_idx][j][1] - yi; - sdz[jj] = pos_t[mol_idx][j][2] - zi; - stype[jj] = type_j; - sdist[jj] = Rij; - DataT fc_ij = 0.5 * cos(PI * Rij / Rca) + 0.5; - sfc[jj] = fc_ij; - } - - short2 tile = make_short2(laneIdx % TILEX, laneIdx / TILEX); - - for (int jj = 0; jj < jnum; jj++) { - const DataT Rij = sdist[jj]; - SpeciesT type_j = stype[jj]; - - DataT fc_ij = sfc[jj]; - - for (int kk_start = jj + 1; kk_start < jnum; kk_start += threads_per_catom) { - int kk = kk_start + laneIdx; - DataT theta = 0; - if (kk < jnum) { - const DataT Rik = sdist[kk]; - theta = - acos(0.95 * (sdx[jj] * sdx[kk] + sdy[jj] * sdy[kk] + sdz[jj] * sdz[kk]) / (Rij * Rik)); - } - - for (int srcLane = 0; kk_start + srcLane < min(32, jnum); ++srcLane) { - int kk = kk_start + srcLane; - DataT theta_ijk = __shfl_sync(0xFFFFFFFF, theta, srcLane); - - const DataT Rik = sdist[kk]; - SpeciesT type_k = stype[kk]; - - DataT fc_ik = sfc[kk]; - - DataT Rijk = (Rij + Rik) / 2; - DataT fc_ijk = fc_ij * fc_ik; - - IndexT subaev_offset = csubaev_offsets[type_j * num_species + type_k]; - IndexT aev_offset = aev_params.radial_length + subaev_offset; - - for (int itheta = tile.x; itheta < nShfZ; itheta += TILEX) { - DataT ShfZ = ShfZ_t[itheta]; - - DataT factor1 = pow((1 + cos(theta_ijk - ShfZ)) / 2, Zeta); - - for (int ishfr = tile.y; ishfr < nShfA; ishfr += TILEY) { - DataT ShfA = ShfA_t[ishfr]; - DataT factor2 = exp(-EtaA * (Rijk - ShfA) * (Rijk - ShfA)); - - DataT res = 2 * factor1 * factor2 * fc_ijk; - - saev[subaev_offset + ishfr * nShfZ + itheta] += res; - } - } - } - } - } - - for (int iaev = laneIdx; iaev < aev_params.angular_length; iaev += threads_per_catom) { - aev_t[mol_idx][i][aev_params.radial_length + iaev] = saev[iaev]; - } -} - -template -__global__ void cuRadialAEVs( - torch::PackedTensorAccessor32 species_t, - torch::PackedTensorAccessor32 ShfR_t, - torch::PackedTensorAccessor32 EtaR_t, - torch::PackedTensorAccessor32 aev_t, - PairDist* d_Rij, - AEVScalarParams aev_params, - int nRadialRij) { - int gidx = blockIdx.x * blockDim.x + threadIdx.x; - int idx = gidx / THREADS_PER_RIJ; - - int nShfR = ShfR_t.size(0); - DataT EtaR = EtaR_t[0]; - - if (idx >= nRadialRij) - return; - - int laneIdx = threadIdx.x % THREADS_PER_RIJ; - - PairDist d = d_Rij[idx]; - DataT Rij = d.Rij; - int mol_idx = d.midx; - int i = d.i; - int j = d.j; - - SpeciesT type_i = species_t[mol_idx][i]; - SpeciesT type_j = species_t[mol_idx][j]; - - DataT fc = 0.5 * cos(PI * Rij / aev_params.Rcr) + 0.5; - - for (int ishfr = laneIdx; ishfr < nShfR; ishfr += THREADS_PER_RIJ) { - DataT ShfR = ShfR_t[ishfr]; - - DataT GmR = 0.25 * exp(-EtaR * (Rij - ShfR) * (Rij - ShfR)) * fc; - - atomicAdd(&aev_t[mol_idx][i][type_j * aev_params.radial_sublength + ishfr], GmR); - } -} - -template -void cubScan(const DataT* d_in, DataT* d_out, int num_items, cudaStream_t stream) { - auto& allocator = *c10::cuda::CUDACachingAllocator::get(); - - // Determine temporary device storage requirements - void* d_temp_storage = NULL; - size_t temp_storage_bytes = 0; - cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); - - // Allocate temporary storage - auto buffer_tmp = allocator.allocate(temp_storage_bytes); - d_temp_storage = buffer_tmp.get(); - - // Run exclusive prefix sum - cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); -} - -template -int cubEncode( - const DataT* d_in, - DataT* d_unique_out, - IndexT* d_counts_out, - int num_items, - int* d_num_runs_out, - cudaStream_t stream) { - auto& allocator = *c10::cuda::CUDACachingAllocator::get(); - - // Determine temporary device storage requirements - void* d_temp_storage = NULL; - size_t temp_storage_bytes = 0; - cub::DeviceRunLengthEncode::Encode( - d_temp_storage, - temp_storage_bytes, - d_in, - d_unique_out, - d_counts_out, - d_num_runs_out, - num_items, - stream); - - // Allocate temporary storage - auto buffer_tmp = allocator.allocate(temp_storage_bytes); - d_temp_storage = buffer_tmp.get(); - - // Run encoding - cub::DeviceRunLengthEncode::Encode( - d_temp_storage, - temp_storage_bytes, - d_in, - d_unique_out, - d_counts_out, - d_num_runs_out, - num_items, - stream); - - int num_selected = 0; - cudaMemcpyAsync(&num_selected, d_num_runs_out, sizeof(int), cudaMemcpyDefault, stream); - cudaStreamSynchronize(stream); - return num_selected; -} - -template -int cubDeviceSelect( - const DataT* d_in, - DataT* d_out, - int num_items, - int* d_num_selected_out, - LambdaOpT select_op, - cudaStream_t stream) { - auto& allocator = *c10::cuda::CUDACachingAllocator::get(); - - // Determine temporary device storage requirements - void* d_temp_storage = NULL; - size_t temp_storage_bytes = 0; - cub::DeviceSelect::If( - d_temp_storage, temp_storage_bytes, d_in, d_out, d_num_selected_out, num_items, select_op); - - // Allocate temporary storage - auto buffer_tmp = allocator.allocate(temp_storage_bytes); - d_temp_storage = buffer_tmp.get(); - - // Run selection - cub::DeviceSelect::If( - d_temp_storage, - temp_storage_bytes, - d_in, - d_out, - d_num_selected_out, - num_items, - select_op, - stream); - - int num_selected = 0; - cudaMemcpyAsync(&num_selected, d_num_selected_out, sizeof(int), cudaMemcpyDefault, stream); - cudaStreamSynchronize(stream); - - return num_selected; -} - -template -DataT cubMax(const DataT* d_in, int num_items, DataT* d_out, cudaStream_t stream) { - auto& allocator = *c10::cuda::CUDACachingAllocator::get(); - // Determine temporary device storage requirements - void* d_temp_storage = NULL; - size_t temp_storage_bytes = 0; - cub::DeviceReduce::Max(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); - - // Allocate temporary storage - auto buffer_tmp = allocator.allocate(temp_storage_bytes); - d_temp_storage = buffer_tmp.get(); - - // Run min-reduction - cub::DeviceReduce::Max(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); - - int maxVal = 0; - cudaMemcpyAsync(&maxVal, d_out, sizeof(DataT), cudaMemcpyDefault, stream); - cudaStreamSynchronize(stream); - - return maxVal; -} - -void initConsts(AEVScalarParams& aev_params, cudaStream_t stream) { - int num_species = aev_params.num_species; - assert(num_species <= MAX_NSPECIES); - // precompute the aev offsets and load to constand memory - int* subaev_offsets = new int[num_species * num_species]; - for (int t = 0; t < num_species; ++t) { - int offset = 0; - for (int s = 0; s < num_species; s++) { - if (t < num_species - s) { - subaev_offsets[s * num_species + s + t] = aev_params.angular_sublength * (offset + t); - subaev_offsets[(s + t) * num_species + s] = aev_params.angular_sublength * (offset + t); - } - offset += num_species - s; - } - } - cudaMemcpyToSymbolAsync( - csubaev_offsets, - subaev_offsets, - sizeof(int) * num_species * num_species, - 0, - cudaMemcpyDefault, - stream); - delete[] subaev_offsets; -} - -// NOTE: assumes size of EtaA_t = Zeta_t = EtaR_t = 1 -template -torch::Tensor cuComputeAEV( - torch::Tensor coordinates_t, - torch::Tensor species_t, - double Rcr_, - double Rca_, - torch::Tensor EtaR_t, - torch::Tensor ShfR_t, - torch::Tensor EtaA_t, - torch::Tensor Zeta_t, - torch::Tensor ShfA_t, - torch::Tensor ShfZ_t, - int64_t num_species_) { - TORCH_CHECK( - (species_t.dtype() == torch::kInt32) && (coordinates_t.dtype() == torch::kFloat32), - "Unsupported input type"); - TORCH_CHECK( - EtaR_t.size(0) == 1 || EtaA_t.size(0) == 1 || Zeta_t.size(0) == 1, - "cuda extension is currently not supported for the specified " - "configuration"); - - ScalarRealT Rcr = Rcr_; - ScalarRealT Rca = Rca_; - int num_species = num_species_; - - const int n_molecules = species_t.size(0); - const int max_natoms_per_mol = species_t.size(1); - - AEVScalarParams aev_params; - aev_params.Rca = Rca; - aev_params.Rcr = Rcr; - aev_params.num_species = num_species; - - aev_params.radial_sublength = EtaR_t.size(0) * ShfR_t.size(0); - aev_params.radial_length = aev_params.radial_sublength * num_species; - - aev_params.angular_sublength = EtaA_t.size(0) * Zeta_t.size(0) * ShfA_t.size(0) * ShfZ_t.size(0); - aev_params.angular_length = aev_params.angular_sublength * (num_species * (num_species + 1) / 2); - - int aev_length = aev_params.radial_length + aev_params.angular_length; - - auto aev_t = torch::zeros({n_molecules, max_natoms_per_mol, aev_length}, coordinates_t.options()); - - if (species_t.numel() == 0) { - return aev_t; - } - - cudaStream_t stream = at::cuda::getCurrentCUDAStream(); - auto thrust_allocator = THCThrustAllocator(at::globalContext().lazyInitCUDA()); - auto policy = thrust::cuda::par(thrust_allocator).on(stream); - auto& allocator = *c10::cuda::CUDACachingAllocator::get(); - - // precompute the aev offsets and load to constand memory - initConsts(aev_params, stream); - - // buffer to store all the pairwise distance (Rij) - auto total_natom_pairs = n_molecules * max_natoms_per_mol * max_natoms_per_mol; - auto buffer_Rij = allocator.allocate(sizeof(PairDist) * total_natom_pairs); - PairDist* d_Rij = (PairDist*)buffer_Rij.get(); - - // init all Rij to inf - PairDist init; - init.Rij = std::numeric_limits::infinity(); - thrust::fill(policy, d_Rij, d_Rij + total_natom_pairs, init); - - // buffer to store all the pairwise distance that is needed for Radial AEV - // computation - auto buffer_radialRij = allocator.allocate(sizeof(PairDist) * total_natom_pairs); - PairDist* d_radialRij = (PairDist*)buffer_radialRij.get(); - - auto buffer_count = allocator.allocate(sizeof(int)); - int* d_count_out = (int*)buffer_count.get(); - - const int block_size = 64; - - dim3 block(8, 8, 1); - // Compute pairwise distance (Rij) for all atom pairs in a molecule - pairwiseDistance<<>>( - species_t.packed_accessor32(), - coordinates_t.packed_accessor32(), - d_Rij, - max_natoms_per_mol); - - // Extract Rijs that is needed for RadialAEV comptuation i.e. all the Rij <= - // Rcr - int nRadialRij = cubDeviceSelect( - d_Rij, - d_radialRij, - total_natom_pairs, - d_count_out, - [=] __device__(const PairDist d) { return d.Rij <= Rcr; }, - stream); - - int nblocks = (nRadialRij * 8 + block_size - 1) / block_size; - cuRadialAEVs<<>>( - species_t.packed_accessor32(), - ShfR_t.packed_accessor32(), - EtaR_t.packed_accessor32(), - aev_t.packed_accessor32(), - d_radialRij, - aev_params, - nRadialRij); - - // reuse buffer allocated for all Rij - // d_angularRij will store all the Rij required in Angular AEV computation - PairDist* d_angularRij = d_Rij; - - // Extract Rijs that is needed for AngularAEV comptuation i.e. all the Rij - // <= Rca - int nAngularRij = cubDeviceSelect( - d_radialRij, - d_angularRij, - nRadialRij, - d_count_out, - [=] __device__(const PairDist d) { return d.Rij <= Rca; }, - stream); - - auto buffer_centralAtom = allocator.allocate(sizeof(PairDist) * nAngularRij); - PairDist* d_centralAtom = (PairDist*)buffer_centralAtom.get(); - - auto buffer_numPairsPerCenterAtom = allocator.allocate(sizeof(int) * nAngularRij); - int* d_numPairsPerCenterAtom = (int*)buffer_numPairsPerCenterAtom.get(); - - // group by center atom - int ncenter_atoms = cubEncode( - d_angularRij, d_centralAtom, d_numPairsPerCenterAtom, nAngularRij, d_count_out, stream); - - auto buffer_centerAtomStartIdx = allocator.allocate(sizeof(int) * ncenter_atoms); - int* d_centerAtomStartIdx = (int*)buffer_centerAtomStartIdx.get(); - - cubScan(d_numPairsPerCenterAtom, d_centerAtomStartIdx, ncenter_atoms, stream); - { - const int nthreads_per_catom = 32; - const int nblocks_angAEV = (ncenter_atoms * nthreads_per_catom + block_size - 1) / block_size; - auto smem_size = [&aev_params](int max_nbrs, int ncatom_per_tpb) { - int sm_aev = sizeof(float) * align<4>(aev_params.angular_length); - int sxyz = sizeof(float) * max_nbrs * 3; - int sRij = sizeof(float) * max_nbrs; - int sfc = sizeof(float) * max_nbrs; - int sj = sizeof(int) * max_nbrs; - - return (sm_aev + sxyz + sRij + sfc + sj) * ncatom_per_tpb; - }; - - int maxNbrsPerCenterAtom = cubMax(d_numPairsPerCenterAtom, ncenter_atoms, d_count_out, stream); - - int maxnbrs_per_atom_aligned = align<4>(maxNbrsPerCenterAtom); - - cuAngularAEVs<<< - nblocks_angAEV, - block_size, - smem_size(maxnbrs_per_atom_aligned, block_size / nthreads_per_catom), - stream>>>( - species_t.packed_accessor32(), - coordinates_t.packed_accessor32(), - ShfA_t.packed_accessor32(), - ShfZ_t.packed_accessor32(), - EtaA_t.packed_accessor32(), - Zeta_t.packed_accessor32(), - aev_t.packed_accessor32(), - d_angularRij, - d_centralAtom, - d_numPairsPerCenterAtom, - d_centerAtomStartIdx, - aev_params, - maxnbrs_per_atom_aligned, - align<4>(aev_params.angular_length), - ncenter_atoms); - } - return aev_t; -} - -TORCH_LIBRARY(cuaev, m) { - m.def("cuComputeAEV", &cuComputeAEV); -} - -PYBIND11_MODULE(TORCH_EXTENSION_NAME, m) {} +#include +#include +#include + +#include +#include +#include +#include + +#define PI 3.141592653589793 + +template +struct AEVScalarParams { + DataT Rcr; + DataT Rca; + + IndexT radial_sublength; + IndexT radial_length; + IndexT angular_sublength; + IndexT angular_length; + IndexT num_species; +}; + +#define MAX_NSPECIES 10 +__constant__ int csubaev_offsets[MAX_NSPECIES * MAX_NSPECIES]; + +template +struct PairDist { + DataT Rij; + int midx; + short i; + short j; +}; + +// used to group Rijs by atom id +template +__host__ __device__ bool operator==(const PairDist& lhs, const PairDist& rhs) { + return lhs.midx == rhs.midx && lhs.i == rhs.i; +} + +/// Alignment of memory. Must be a power of two +/// \tparam boundary Boundary to align to (NOTE: must be power of 2) +/// \param value Input value that is to be aligned +/// \return Value aligned to boundary +template +__host__ __device__ __forceinline__ int align(const int& value) { + static_assert((boundary & (boundary - 1)) == 0, "Boundary for align must be power of 2"); + return (value + boundary) & ~(boundary - 1); +} + +template +__global__ void pairwiseDistance( + torch::PackedTensorAccessor32 species_t, + torch::PackedTensorAccessor32 pos_t, + PairDist* d_Rij, + IndexT max_natoms_per_mol) { + extern __shared__ DataT spos[]; + DataT* sx = &spos[0]; + DataT* sy = &spos[max_natoms_per_mol]; + DataT* sz = &spos[2 * max_natoms_per_mol]; + + int mol_idx = blockIdx.x; + int tidx = threadIdx.y * blockDim.x + threadIdx.x; + + for (int i = tidx; i < max_natoms_per_mol; i += blockDim.x * blockDim.y) { + sx[i] = pos_t[mol_idx][i][0]; + sy[i] = pos_t[mol_idx][i][1]; + sz[i] = pos_t[mol_idx][i][2]; + } + + __syncthreads(); + + int natom_pairs = max_natoms_per_mol * max_natoms_per_mol; + + for (int i = threadIdx.y; i < max_natoms_per_mol; i += blockDim.y) { + SpeciesT type_i = species_t[mol_idx][i]; + + DataT xi = sx[i]; + DataT yi = sy[i]; + DataT zi = sz[i]; + + for (int j = threadIdx.x; j < max_natoms_per_mol; j += blockDim.x) { + SpeciesT type_j = species_t[mol_idx][j]; + + const DataT xj = sx[j]; + const DataT yj = sy[j]; + const DataT zj = sz[j]; + const DataT delx = xj - xi; + const DataT dely = yj - yi; + const DataT delz = zj - zi; + + const DataT Rsq = delx * delx + dely * dely + delz * delz; + if (type_i != -1 && type_j != -1 && i != j) { + DataT Rij = sqrt(Rsq); + + PairDist d; + d.Rij = Rij; + d.midx = mol_idx; + d.i = i; + d.j = j; + + d_Rij[mol_idx * natom_pairs + i * max_natoms_per_mol + j] = d; + } + } + } +} + +template +__global__ void cuAngularAEVs( + torch::PackedTensorAccessor32 species_t, + torch::PackedTensorAccessor32 pos_t, + torch::PackedTensorAccessor32 ShfA_t, + torch::PackedTensorAccessor32 ShfZ_t, + torch::PackedTensorAccessor32 EtaA_t, + torch::PackedTensorAccessor32 Zeta_t, + torch::PackedTensorAccessor32 aev_t, + PairDist* d_Rij, + PairDist* d_centralAtom, + int* d_nPairsPerCenterAtom, + int* d_centerAtomStartIdx, + AEVScalarParams aev_params, + int maxnbrs_per_atom_aligned, + int angular_length_aligned, + int ncentral_atoms) { + extern __shared__ DataT smem[]; + + int threads_per_catom = TILEX * TILEY; + int gIdx = blockIdx.x * blockDim.x + threadIdx.x; + int cIdx = gIdx / threads_per_catom; // central atom id + + if (cIdx >= ncentral_atoms) + return; + + int groupIdx = threadIdx.x / threads_per_catom; + int laneIdx = threadIdx.x % threads_per_catom; + int ncatom_per_tpb = blockDim.x / threads_per_catom; + + DataT* saev = &smem[groupIdx * angular_length_aligned]; + + int offset = ncatom_per_tpb * angular_length_aligned; + DataT* sdx = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; + DataT* sdy = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; + DataT* sdz = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; + DataT* sdist = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; + DataT* sfc = &smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + offset += ncatom_per_tpb * maxnbrs_per_atom_aligned; + int* stype = (int*)&smem[offset + groupIdx * maxnbrs_per_atom_aligned]; + + DataT EtaA = EtaA_t[0]; + DataT Zeta = Zeta_t[0]; + + IndexT nShfA = ShfA_t.size(0); + IndexT nShfZ = ShfZ_t.size(0); + DataT Rca = aev_params.Rca; + IndexT num_species = aev_params.num_species; + + PairDist d = d_centralAtom[cIdx]; + int start_idx = d_centerAtomStartIdx[cIdx]; + int jnum = d_nPairsPerCenterAtom[cIdx]; + + // center atom + int i = d.i; + int mol_idx = d.midx; + + for (int iaev = laneIdx; iaev < aev_params.angular_length; iaev += threads_per_catom) { + saev[iaev] = 0; + } + + DataT xi = pos_t[mol_idx][i][0]; + DataT yi = pos_t[mol_idx][i][1]; + DataT zi = pos_t[mol_idx][i][2]; + + for (int jj = laneIdx; jj < jnum; jj += threads_per_catom) { + PairDist dij = d_Rij[start_idx + jj]; + int j = dij.j; + DataT Rij = dij.Rij; + SpeciesT type_j = species_t[mol_idx][j]; + sdx[jj] = pos_t[mol_idx][j][0] - xi; + sdy[jj] = pos_t[mol_idx][j][1] - yi; + sdz[jj] = pos_t[mol_idx][j][2] - zi; + stype[jj] = type_j; + sdist[jj] = Rij; + DataT fc_ij = 0.5 * cos(PI * Rij / Rca) + 0.5; + sfc[jj] = fc_ij; + } + + short2 tile = make_short2(laneIdx % TILEX, laneIdx / TILEX); + + for (int jj = 0; jj < jnum; jj++) { + const DataT Rij = sdist[jj]; + SpeciesT type_j = stype[jj]; + + DataT fc_ij = sfc[jj]; + + for (int kk_start = jj + 1; kk_start < jnum; kk_start += threads_per_catom) { + int kk = kk_start + laneIdx; + DataT theta = 0; + if (kk < jnum) { + const DataT Rik = sdist[kk]; + theta = acos(0.95 * (sdx[jj] * sdx[kk] + sdy[jj] * sdy[kk] + sdz[jj] * sdz[kk]) / (Rij * Rik)); + } + + for (int srcLane = 0; kk_start + srcLane < min(32, jnum); ++srcLane) { + int kk = kk_start + srcLane; + DataT theta_ijk = __shfl_sync(0xFFFFFFFF, theta, srcLane); + + const DataT Rik = sdist[kk]; + SpeciesT type_k = stype[kk]; + + DataT fc_ik = sfc[kk]; + + DataT Rijk = (Rij + Rik) / 2; + DataT fc_ijk = fc_ij * fc_ik; + + IndexT subaev_offset = csubaev_offsets[type_j * num_species + type_k]; + IndexT aev_offset = aev_params.radial_length + subaev_offset; + + for (int itheta = tile.x; itheta < nShfZ; itheta += TILEX) { + DataT ShfZ = ShfZ_t[itheta]; + + DataT factor1 = pow((1 + cos(theta_ijk - ShfZ)) / 2, Zeta); + + for (int ishfr = tile.y; ishfr < nShfA; ishfr += TILEY) { + DataT ShfA = ShfA_t[ishfr]; + DataT factor2 = exp(-EtaA * (Rijk - ShfA) * (Rijk - ShfA)); + + DataT res = 2 * factor1 * factor2 * fc_ijk; + + saev[subaev_offset + ishfr * nShfZ + itheta] += res; + } + } + } + } + } + + for (int iaev = laneIdx; iaev < aev_params.angular_length; iaev += threads_per_catom) { + aev_t[mol_idx][i][aev_params.radial_length + iaev] = saev[iaev]; + } +} + +template +__global__ void cuRadialAEVs( + torch::PackedTensorAccessor32 species_t, + torch::PackedTensorAccessor32 ShfR_t, + torch::PackedTensorAccessor32 EtaR_t, + torch::PackedTensorAccessor32 aev_t, + PairDist* d_Rij, + AEVScalarParams aev_params, + int nRadialRij) { + int gidx = blockIdx.x * blockDim.x + threadIdx.x; + int idx = gidx / THREADS_PER_RIJ; + + int nShfR = ShfR_t.size(0); + DataT EtaR = EtaR_t[0]; + + if (idx >= nRadialRij) + return; + + int laneIdx = threadIdx.x % THREADS_PER_RIJ; + + PairDist d = d_Rij[idx]; + DataT Rij = d.Rij; + int mol_idx = d.midx; + int i = d.i; + int j = d.j; + + SpeciesT type_i = species_t[mol_idx][i]; + SpeciesT type_j = species_t[mol_idx][j]; + + DataT fc = 0.5 * cos(PI * Rij / aev_params.Rcr) + 0.5; + + for (int ishfr = laneIdx; ishfr < nShfR; ishfr += THREADS_PER_RIJ) { + DataT ShfR = ShfR_t[ishfr]; + + DataT GmR = 0.25 * exp(-EtaR * (Rij - ShfR) * (Rij - ShfR)) * fc; + + atomicAdd(&aev_t[mol_idx][i][type_j * aev_params.radial_sublength + ishfr], GmR); + } +} + +template +void cubScan(const DataT* d_in, DataT* d_out, int num_items, cudaStream_t stream) { + auto& allocator = *c10::cuda::CUDACachingAllocator::get(); + + // Determine temporary device storage requirements + void* d_temp_storage = NULL; + size_t temp_storage_bytes = 0; + cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); + + // Allocate temporary storage + auto buffer_tmp = allocator.allocate(temp_storage_bytes); + d_temp_storage = buffer_tmp.get(); + + // Run exclusive prefix sum + cub::DeviceScan::ExclusiveSum(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); +} + +template +int cubEncode( + const DataT* d_in, + DataT* d_unique_out, + IndexT* d_counts_out, + int num_items, + int* d_num_runs_out, + cudaStream_t stream) { + auto& allocator = *c10::cuda::CUDACachingAllocator::get(); + + // Determine temporary device storage requirements + void* d_temp_storage = NULL; + size_t temp_storage_bytes = 0; + cub::DeviceRunLengthEncode::Encode( + d_temp_storage, temp_storage_bytes, d_in, d_unique_out, d_counts_out, d_num_runs_out, num_items, stream); + + // Allocate temporary storage + auto buffer_tmp = allocator.allocate(temp_storage_bytes); + d_temp_storage = buffer_tmp.get(); + + // Run encoding + cub::DeviceRunLengthEncode::Encode( + d_temp_storage, temp_storage_bytes, d_in, d_unique_out, d_counts_out, d_num_runs_out, num_items, stream); + + int num_selected = 0; + cudaMemcpyAsync(&num_selected, d_num_runs_out, sizeof(int), cudaMemcpyDefault, stream); + cudaStreamSynchronize(stream); + return num_selected; +} + +template +int cubDeviceSelect( + const DataT* d_in, + DataT* d_out, + int num_items, + int* d_num_selected_out, + LambdaOpT select_op, + cudaStream_t stream) { + auto& allocator = *c10::cuda::CUDACachingAllocator::get(); + + // Determine temporary device storage requirements + void* d_temp_storage = NULL; + size_t temp_storage_bytes = 0; + cub::DeviceSelect::If(d_temp_storage, temp_storage_bytes, d_in, d_out, d_num_selected_out, num_items, select_op); + + // Allocate temporary storage + auto buffer_tmp = allocator.allocate(temp_storage_bytes); + d_temp_storage = buffer_tmp.get(); + + // Run selection + cub::DeviceSelect::If( + d_temp_storage, temp_storage_bytes, d_in, d_out, d_num_selected_out, num_items, select_op, stream); + + int num_selected = 0; + cudaMemcpyAsync(&num_selected, d_num_selected_out, sizeof(int), cudaMemcpyDefault, stream); + cudaStreamSynchronize(stream); + + return num_selected; +} + +template +DataT cubMax(const DataT* d_in, int num_items, DataT* d_out, cudaStream_t stream) { + auto& allocator = *c10::cuda::CUDACachingAllocator::get(); + // Determine temporary device storage requirements + void* d_temp_storage = NULL; + size_t temp_storage_bytes = 0; + cub::DeviceReduce::Max(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); + + // Allocate temporary storage + auto buffer_tmp = allocator.allocate(temp_storage_bytes); + d_temp_storage = buffer_tmp.get(); + + // Run min-reduction + cub::DeviceReduce::Max(d_temp_storage, temp_storage_bytes, d_in, d_out, num_items, stream); + + int maxVal = 0; + cudaMemcpyAsync(&maxVal, d_out, sizeof(DataT), cudaMemcpyDefault, stream); + cudaStreamSynchronize(stream); + + return maxVal; +} + +void initConsts(AEVScalarParams& aev_params, cudaStream_t stream) { + int num_species = aev_params.num_species; + assert(num_species <= MAX_NSPECIES); + // precompute the aev offsets and load to constand memory + int* subaev_offsets = new int[num_species * num_species]; + for (int t = 0; t < num_species; ++t) { + int offset = 0; + for (int s = 0; s < num_species; s++) { + if (t < num_species - s) { + subaev_offsets[s * num_species + s + t] = aev_params.angular_sublength * (offset + t); + subaev_offsets[(s + t) * num_species + s] = aev_params.angular_sublength * (offset + t); + } + offset += num_species - s; + } + } + cudaMemcpyToSymbolAsync( + csubaev_offsets, subaev_offsets, sizeof(int) * num_species * num_species, 0, cudaMemcpyDefault, stream); + delete[] subaev_offsets; +} + +// NOTE: assumes size of EtaA_t = Zeta_t = EtaR_t = 1 +template +torch::Tensor cuComputeAEV( + torch::Tensor coordinates_t, + torch::Tensor species_t, + double Rcr_, + double Rca_, + torch::Tensor EtaR_t, + torch::Tensor ShfR_t, + torch::Tensor EtaA_t, + torch::Tensor Zeta_t, + torch::Tensor ShfA_t, + torch::Tensor ShfZ_t, + int64_t num_species_) { + TORCH_CHECK( + (species_t.dtype() == torch::kInt32) && (coordinates_t.dtype() == torch::kFloat32), "Unsupported input type"); + TORCH_CHECK( + EtaR_t.size(0) == 1 || EtaA_t.size(0) == 1 || Zeta_t.size(0) == 1, + "cuda extension is currently not supported for the specified " + "configuration"); + + ScalarRealT Rcr = Rcr_; + ScalarRealT Rca = Rca_; + int num_species = num_species_; + + const int n_molecules = species_t.size(0); + const int max_natoms_per_mol = species_t.size(1); + + AEVScalarParams aev_params; + aev_params.Rca = Rca; + aev_params.Rcr = Rcr; + aev_params.num_species = num_species; + + aev_params.radial_sublength = EtaR_t.size(0) * ShfR_t.size(0); + aev_params.radial_length = aev_params.radial_sublength * num_species; + + aev_params.angular_sublength = EtaA_t.size(0) * Zeta_t.size(0) * ShfA_t.size(0) * ShfZ_t.size(0); + aev_params.angular_length = aev_params.angular_sublength * (num_species * (num_species + 1) / 2); + + int aev_length = aev_params.radial_length + aev_params.angular_length; + + auto aev_t = torch::zeros({n_molecules, max_natoms_per_mol, aev_length}, coordinates_t.options()); + + if (species_t.numel() == 0) { + return aev_t; + } + + cudaStream_t stream = at::cuda::getCurrentCUDAStream(); + auto thrust_allocator = THCThrustAllocator(at::globalContext().lazyInitCUDA()); + auto policy = thrust::cuda::par(thrust_allocator).on(stream); + auto& allocator = *c10::cuda::CUDACachingAllocator::get(); + + // precompute the aev offsets and load to constand memory + initConsts(aev_params, stream); + + // buffer to store all the pairwise distance (Rij) + auto total_natom_pairs = n_molecules * max_natoms_per_mol * max_natoms_per_mol; + auto buffer_Rij = allocator.allocate(sizeof(PairDist) * total_natom_pairs); + PairDist* d_Rij = (PairDist*)buffer_Rij.get(); + + // init all Rij to inf + PairDist init; + init.Rij = std::numeric_limits::infinity(); + thrust::fill(policy, d_Rij, d_Rij + total_natom_pairs, init); + + // buffer to store all the pairwise distance that is needed for Radial AEV + // computation + auto buffer_radialRij = allocator.allocate(sizeof(PairDist) * total_natom_pairs); + PairDist* d_radialRij = (PairDist*)buffer_radialRij.get(); + + auto buffer_count = allocator.allocate(sizeof(int)); + int* d_count_out = (int*)buffer_count.get(); + + const int block_size = 64; + + dim3 block(8, 8, 1); + // Compute pairwise distance (Rij) for all atom pairs in a molecule + pairwiseDistance<<>>( + species_t.packed_accessor32(), + coordinates_t.packed_accessor32(), + d_Rij, + max_natoms_per_mol); + + // Extract Rijs that is needed for RadialAEV comptuation i.e. all the Rij <= + // Rcr + int nRadialRij = cubDeviceSelect( + d_Rij, + d_radialRij, + total_natom_pairs, + d_count_out, + [=] __device__(const PairDist d) { return d.Rij <= Rcr; }, + stream); + + int nblocks = (nRadialRij * 8 + block_size - 1) / block_size; + cuRadialAEVs<<>>( + species_t.packed_accessor32(), + ShfR_t.packed_accessor32(), + EtaR_t.packed_accessor32(), + aev_t.packed_accessor32(), + d_radialRij, + aev_params, + nRadialRij); + + // reuse buffer allocated for all Rij + // d_angularRij will store all the Rij required in Angular AEV computation + PairDist* d_angularRij = d_Rij; + + // Extract Rijs that is needed for AngularAEV comptuation i.e. all the Rij + // <= Rca + int nAngularRij = cubDeviceSelect( + d_radialRij, + d_angularRij, + nRadialRij, + d_count_out, + [=] __device__(const PairDist d) { return d.Rij <= Rca; }, + stream); + + auto buffer_centralAtom = allocator.allocate(sizeof(PairDist) * nAngularRij); + PairDist* d_centralAtom = (PairDist*)buffer_centralAtom.get(); + + auto buffer_numPairsPerCenterAtom = allocator.allocate(sizeof(int) * nAngularRij); + int* d_numPairsPerCenterAtom = (int*)buffer_numPairsPerCenterAtom.get(); + + // group by center atom + int ncenter_atoms = cubEncode(d_angularRij, d_centralAtom, d_numPairsPerCenterAtom, nAngularRij, d_count_out, stream); + + auto buffer_centerAtomStartIdx = allocator.allocate(sizeof(int) * ncenter_atoms); + int* d_centerAtomStartIdx = (int*)buffer_centerAtomStartIdx.get(); + + cubScan(d_numPairsPerCenterAtom, d_centerAtomStartIdx, ncenter_atoms, stream); + { + const int nthreads_per_catom = 32; + const int nblocks_angAEV = (ncenter_atoms * nthreads_per_catom + block_size - 1) / block_size; + auto smem_size = [&aev_params](int max_nbrs, int ncatom_per_tpb) { + int sm_aev = sizeof(float) * align<4>(aev_params.angular_length); + int sxyz = sizeof(float) * max_nbrs * 3; + int sRij = sizeof(float) * max_nbrs; + int sfc = sizeof(float) * max_nbrs; + int sj = sizeof(int) * max_nbrs; + + return (sm_aev + sxyz + sRij + sfc + sj) * ncatom_per_tpb; + }; + + int maxNbrsPerCenterAtom = cubMax(d_numPairsPerCenterAtom, ncenter_atoms, d_count_out, stream); + + int maxnbrs_per_atom_aligned = align<4>(maxNbrsPerCenterAtom); + + cuAngularAEVs<<< + nblocks_angAEV, + block_size, + smem_size(maxnbrs_per_atom_aligned, block_size / nthreads_per_catom), + stream>>>( + species_t.packed_accessor32(), + coordinates_t.packed_accessor32(), + ShfA_t.packed_accessor32(), + ShfZ_t.packed_accessor32(), + EtaA_t.packed_accessor32(), + Zeta_t.packed_accessor32(), + aev_t.packed_accessor32(), + d_angularRij, + d_centralAtom, + d_numPairsPerCenterAtom, + d_centerAtomStartIdx, + aev_params, + maxnbrs_per_atom_aligned, + align<4>(aev_params.angular_length), + ncenter_atoms); + } + return aev_t; +} + +TORCH_LIBRARY(cuaev, m) { + m.def("cuComputeAEV", &cuComputeAEV); +} + +PYBIND11_MODULE(TORCH_EXTENSION_NAME, m) {} From 5fe2682979adcaca5439bb18a8ce85cbc56eec9d Mon Sep 17 00:00:00 2001 From: Richard Xue Date: Fri, 27 Nov 2020 02:21:08 -0500 Subject: [PATCH 41/44] fix cuaev angular kernel when center atom pairs are more than 32 (#555) --- tests/test_cuaev.py | 12 ++++++++++++ torchani/cuaev/aev.cu | 2 +- 2 files changed, 13 insertions(+), 1 deletion(-) diff --git a/tests/test_cuaev.py b/tests/test_cuaev.py index 22c612431..d5a6e4f8b 100644 --- a/tests/test_cuaev.py +++ b/tests/test_cuaev.py @@ -94,6 +94,18 @@ def testNIST(self): _, cu_aev = self.cuaev_computer((species, coordinates)) self.assertEqual(cu_aev, aev) + def testVeryDenseMolecule(self): + for i in range(100): + datafile = os.path.join(path, 'test_data/tripeptide-md/{}.dat'.format(i)) + with open(datafile, 'rb') as f: + coordinates, species, _, _, _, _, _, _ = pickle.load(f) + # change angstrom coordinates to 10 times smaller + coordinates = 0.1 * torch.from_numpy(coordinates).float().unsqueeze(0).to(self.device) + species = torch.from_numpy(species).unsqueeze(0).to(self.device) + _, aev = self.aev_computer((species, coordinates)) + _, cu_aev = self.cuaev_computer((species, coordinates)) + self.assertEqual(cu_aev, aev, atol=5e-5, rtol=5e-5) + if __name__ == '__main__': unittest.main() diff --git a/torchani/cuaev/aev.cu b/torchani/cuaev/aev.cu index bffd7f326..7254b2345 100644 --- a/torchani/cuaev/aev.cu +++ b/torchani/cuaev/aev.cu @@ -209,7 +209,7 @@ __global__ void cuAngularAEVs( theta = acos(0.95 * (sdx[jj] * sdx[kk] + sdy[jj] * sdy[kk] + sdz[jj] * sdz[kk]) / (Rij * Rik)); } - for (int srcLane = 0; kk_start + srcLane < min(32, jnum); ++srcLane) { + for (int srcLane = 0; srcLane < 32 && (kk_start + srcLane) < jnum; ++srcLane) { int kk = kk_start + srcLane; DataT theta_ijk = __shfl_sync(0xFFFFFFFF, theta, srcLane); From a8ab0ea3a30a3380a425f5f513f0f865ffba9395 Mon Sep 17 00:00:00 2001 From: "Gao, Xiang" Date: Fri, 27 Nov 2020 14:50:51 -0800 Subject: [PATCH 42/44] Update docs.yml (#557) * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Update docs.yml * Apply suggestions from code review Co-authored-by: Richard Xue Co-authored-by: Richard Xue --- .github/workflows/docs.yml | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/.github/workflows/docs.yml b/.github/workflows/docs.yml index c835a56d9..91bcde467 100644 --- a/.github/workflows/docs.yml +++ b/.github/workflows/docs.yml @@ -15,7 +15,8 @@ jobs: strategy: max-parallel: 4 matrix: - python-version: [3.6, 3.8] + python-version: [3.8] + tag: ["build", "push"] steps: - uses: actions/checkout@v1 @@ -44,7 +45,7 @@ jobs: git config --global user.name "zasdfgbnm-bot" - name: Deploy run: | - [ ! -z "$GITHUB_HEAD_REF" ] && exit + [ ${{ matrix.tag }} == "push" ] || exit 0 # exit when build git clone git@github.com:aiqm/torchani-test-docs.git deploy_dir -b gh-pages rm -rf deploy_dir/* touch deploy_dir/.nojekyll @@ -52,5 +53,4 @@ jobs: cd deploy_dir git add . git commit -m "update" - sh -c 'git push --force || true' - + git push --force From d3847898ea7d877747c7af1bfcad1e9516683ce7 Mon Sep 17 00:00:00 2001 From: zubatyuk Date: Mon, 7 Dec 2020 04:18:10 -0500 Subject: [PATCH 43/44] Do no require grad in ASE calculator (#559) Co-authored-by: Gao, Xiang --- torchani/ase.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/torchani/ase.py b/torchani/ase.py index c28ba8f77..a589d1aca 100644 --- a/torchani/ase.py +++ b/torchani/ase.py @@ -30,6 +30,9 @@ def __init__(self, species, model, overwrite=False): super().__init__() self.species_to_tensor = utils.ChemicalSymbolsToInts(species) self.model = model + # Since ANI is used in inference mode, no gradients on model parameters are required here + for p in self.model.parameters(): + p.requires_grad_(False) self.overwrite = overwrite a_parameter = next(self.model.parameters()) From 2bbd200bb29119ca9737d2ccd19cdc633b013798 Mon Sep 17 00:00:00 2001 From: ipickering Date: Wed, 16 Dec 2020 17:36:31 -0500 Subject: [PATCH 44/44] flake8 --- tests/test_aev.py | 2 +- tests/test_al.py | 2 -- tests/test_ase.py | 1 - tests/test_energies.py | 1 - torchani/aev.py | 1 - 5 files changed, 1 insertion(+), 6 deletions(-) diff --git a/tests/test_aev.py b/tests/test_aev.py index b4ab19249..d1df4d595 100644 --- a/tests/test_aev.py +++ b/tests/test_aev.py @@ -16,7 +16,6 @@ N = 97 - class TestAEVConstructor(torchani.testing.TestCase): # Test that checks that the friendly constructor @@ -39,6 +38,7 @@ def testCoverLinearly(self): for c, ca in zip(constants, constants_alt): self.assertEqual(c, ca) + class TestIsolated(torchani.testing.TestCase): # Tests that there is no error when atoms are separated diff --git a/tests/test_al.py b/tests/test_al.py index f3c21a9f6..571a1d28b 100644 --- a/tests/test_al.py +++ b/tests/test_al.py @@ -88,7 +88,6 @@ def testQBC(self): coord2 = torch.randn(1, 5, 3, dtype=torch.double, device=self.device) - coordinates = torch.cat((coord1, coord2), dim=0) species = torch.tensor([[1, 1, 1, 1, 6], [-1, 1, 1, 1, 1]], dtype=torch.long, @@ -101,6 +100,5 @@ def testQBC(self): self.assertEqual(std, qbc) - if __name__ == '__main__': unittest.main() diff --git a/tests/test_ase.py b/tests/test_ase.py index e18c8395d..a0dc38043 100644 --- a/tests/test_ase.py +++ b/tests/test_ase.py @@ -67,7 +67,6 @@ def test_stress(): dyn.run(120) - class TestASEWithPTI(unittest.TestCase): # Tests that the values obtained by wrapping a BuiltinModel or # BuiltinEnsemble with a calculator are the same with and without diff --git a/tests/test_energies.py b/tests/test_energies.py index 188ae4bcf..13a9b060f 100644 --- a/tests/test_energies.py +++ b/tests/test_energies.py @@ -9,7 +9,6 @@ N = 97 - class TestCorrectInput(torchani.testing.TestCase): def setUp(self): diff --git a/torchani/aev.py b/torchani/aev.py index 3f5aea997..ad8d00d9e 100644 --- a/torchani/aev.py +++ b/torchani/aev.py @@ -511,7 +511,6 @@ def forward(self, input_: Tuple[Tensor, Tensor], aev = compute_cuaev(species, coordinates, self.triu_index, self.constants(), self.num_species, None) return SpeciesAEV(species, aev) - if cell is None and pbc is None: aev = compute_aev(species, coordinates, self.triu_index, self.constants(), self.sizes, None) else: